For BMRB entry 25803: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 124.604 -1.235 RESID 96 (I): HA 4.028 4.028 4.403 -0.375 RESID 96 (I): C 173.090 173.090 175.689 -2.599 RESID 96 (I): CA 58.179 58.179 60.666 -2.487 RESID 96 (I): CB 35.986 35.986 38.095 -2.109 RESID 96 (I): H 7.966 7.966 8.026 -0.060 RESID 97 (E): N 125.407 125.407 125.558 -0.151 RESID 97 (E): HA 4.223 4.223 4.569 -0.346 RESID 97 (E): C 173.962 173.962 175.986 -2.024 RESID 97 (E): CA 53.771 53.771 56.053 -2.282 RESID 97 (E): CB 27.694 27.694 31.538 -3.845 RESID 97 (E): H 8.445 8.445 8.497 -0.052 RESID 98 (G): N 110.529 110.529 109.210 1.319 RESID 98 (G): C 171.069 171.069 173.233 -2.164 RESID 98 (G): CA 42.322 42.322 44.914 -2.592 RESID 98 (G): H 8.333 8.333 8.098 0.235 RESID 99 (R): N 120.647 120.647 118.570 2.077 RESID 99 (R): HA 4.193 4.193 4.250 -0.057 RESID 99 (R): C 173.490 173.490 175.203 -1.713 RESID 99 (R): CA 53.749 53.749 56.941 -3.192 RESID 99 (R): CB 27.949 27.949 30.816 -2.867 RESID 99 (R): H 8.388 8.388 8.244 0.144 RESID 100 (H): N 120.797 120.797 119.739 1.058 RESID 100 (H): HA 5.215 5.215 5.325 -0.110 RESID 100 (H): C 170.919 170.919 174.014 -3.095 RESID 100 (H): CA 51.853 51.853 54.630 -2.777 RESID 100 (H): CB 28.876 28.876 32.020 -3.144 RESID 100 (H): H 8.427 8.427 7.695 0.732 RESID 101 (M): N 118.999 118.999 121.442 -2.443 RESID 101 (M): HA 4.600 4.600 4.848 -0.248 RESID 101 (M): C 170.000 170.000 173.687 -3.687 RESID 101 (M): CA 51.785 51.785 54.072 -2.287 RESID 101 (M): CB 33.540 33.540 36.815 -3.275 RESID 101 (M): H 9.123 9.123 9.004 0.119 RESID 102 (D): N 122.054 122.054 122.155 -0.101 RESID 102 (D): HA 5.491 5.491 5.250 0.241 RESID 102 (D): C 173.413 173.413 175.335 -1.922 RESID 102 (D): CA 50.320 50.320 53.702 -3.382 RESID 102 (D): CB 39.722 39.722 42.100 -2.378 RESID 102 (D): H 8.469 8.469 8.521 -0.052 RESID 103 (L): N 122.521 122.521 126.184 -3.663 RESID 103 (L): HA 5.046 5.046 4.640 0.406 RESID 103 (L): C 173.374 173.374 176.269 -2.895 RESID 103 (L): CA 50.607 50.607 53.794 -3.187 RESID 103 (L): CB 43.482 43.482 44.319 -0.838 RESID 103 (L): H 8.906 8.906 8.656 0.250 RESID 104 (T): N 118.388 118.388 121.965 -3.577 RESID 104 (T): HA 4.742 4.742 4.687 0.055 RESID 104 (T): C 169.447 169.447 173.227 -3.780 RESID 104 (T): CA 59.633 59.633 62.511 -2.878 RESID 104 (T): CB 67.582 67.582 69.771 -2.189 RESID 104 (T): H 8.252 8.252 8.409 -0.157 RESID 105 (I): N 125.507 125.507 127.003 -1.496 RESID 105 (I): HA 5.101 5.101 4.992 0.109 RESID 105 (I): C 172.181 172.181 175.156 -2.975 RESID 105 (I): CA 55.943 55.943 58.779 -2.836 RESID 105 (I): CB 37.062 37.062 39.225 -2.163 RESID 105 (I): H 8.899 8.899 8.222 0.677 RESID 106 (S): N 121.089 121.089 120.662 0.427 RESID 106 (S): HA 5.069 5.069 5.153 -0.084 RESID 106 (S): C 170.721 170.721 173.057 -2.336 RESID 106 (S): CA 52.959 52.959 56.960 -4.001 RESID 106 (S): CB 61.679 61.679 66.996 -5.317 RESID 106 (S): H 9.002 9.002 9.088 -0.086 RESID 107 (N): N 125.868 125.868 123.892 1.976 RESID 107 (N): HA 4.979 4.979 4.959 0.020 RESID 107 (N): C 172.989 172.989 175.594 -2.605 RESID 107 (N): CA 49.736 49.736 52.465 -2.729 RESID 107 (N): CB 36.444 36.444 38.724 -2.280 RESID 107 (N): H 8.925 8.925 9.104 -0.179 RESID 108 (E): N 125.394 125.394 126.619 -1.225 RESID 108 (E): HA 4.056 4.056 4.078 -0.022 RESID 108 (E): C 175.116 175.116 177.260 -2.144 RESID 108 (E): CA 55.648 55.648 59.207 -3.559 RESID 108 (E): CB 27.700 27.700 29.559 -1.859 RESID 108 (E): H 8.812 8.812 8.378 0.434 RESID 109 (L): N 118.962 118.962 119.351 -0.389 RESID 109 (L): HA 4.237 4.237 4.250 -0.013 RESID 109 (L): C 176.749 176.749 178.699 -1.950 RESID 109 (L): CA 54.582 54.582 57.154 -2.572 RESID 109 (L): CB 37.973 37.973 42.636 -4.663 RESID 109 (L): H 8.451 8.451 8.048 0.403 RESID 110 (T): N 106.273 106.273 108.055 -1.782 RESID 110 (T): HA 4.347 4.347 4.413 -0.066 RESID 110 (T): C 173.847 173.847 176.137 -2.290 RESID 110 (T): CA 58.381 58.381 61.856 -3.475 RESID 110 (T): CB 67.866 67.866 71.088 -3.222 RESID 110 (T): H 7.277 7.277 7.589 -0.312 RESID 111 (G): N 111.840 111.840 111.048 0.792 RESID 111 (G): C 171.299 171.299 174.588 -3.289 RESID 111 (G): CA 42.965 42.965 45.089 -2.124 RESID 111 (G): H 8.277 8.277 8.415 -0.138 RESID 112 (E): N 119.781 119.781 121.386 -1.605 RESID 112 (E): HA 4.164 4.164 4.370 -0.206 RESID 112 (E): C 171.995 171.995 175.630 -3.635 RESID 112 (E): CA 53.639 53.639 56.489 -2.849 RESID 112 (E): CB 29.521 29.521 30.734 -1.213 RESID 112 (E): H 7.529 7.529 7.861 -0.332 RESID 113 (I): N 122.444 122.444 122.182 0.262 RESID 113 (I): HA 4.703 4.703 4.430 0.273 RESID 113 (I): C 172.266 172.266 175.792 -3.526 RESID 113 (I): CA 56.970 56.970 59.150 -2.180 RESID 113 (I): CB 37.026 37.026 37.698 -0.672 RESID 113 (I): H 8.171 8.171 8.359 -0.188 RESID 114 (Y): N 128.112 128.112 127.158 0.954 RESID 114 (Y): HA 4.770 4.770 4.665 0.105 RESID 114 (Y): C 171.658 171.658 176.657 -4.999 RESID 114 (Y): CA 53.773 53.773 57.840 -4.067 RESID 114 (Y): CB 38.812 38.812 40.263 -1.451 RESID 114 (Y): H 9.437 9.437 8.964 0.473 RESID 115 (G): N 110.310 110.310 108.131 2.179 RESID 115 (G): C 168.928 168.928 172.408 -3.480 RESID 115 (G): CA 40.748 40.748 43.742 -2.994 RESID 115 (G): H 8.382 8.382 8.600 -0.218 RESID 116 (P): HA 4.636 4.636 4.399 0.237 RESID 116 (P): C 173.928 173.928 176.268 -2.340 RESID 116 (P): CA 59.684 59.684 63.179 -3.495 RESID 116 (P): CB 31.606 31.606 31.745 -0.139 RESID 117 (I): N 123.634 123.634 121.918 1.716 RESID 117 (I): HA 4.341 4.341 4.517 -0.176 RESID 117 (I): C 171.195 171.195 175.211 -4.016 RESID 117 (I): CA 57.024 57.024 59.934 -2.910 RESID 117 (I): CB 37.275 37.275 39.610 -2.335 RESID 117 (I): H 9.534 9.534 8.627 0.907 RESID 118 (E): N 125.901 125.901 126.948 -1.047 RESID 118 (E): HA 5.016 5.016 4.605 0.411 RESID 118 (E): C 173.573 173.573 175.935 -2.362 RESID 118 (E): CA 52.809 52.809 55.416 -2.607 RESID 118 (E): CB 27.887 27.887 28.929 -1.042 RESID 118 (E): H 8.296 8.296 8.568 -0.272 RESID 119 (V): N 119.239 119.239 118.256 0.983 RESID 119 (V): HA 4.615 4.615 4.666 -0.051 RESID 119 (V): C 172.108 172.108 174.332 -2.224 RESID 119 (V): CA 55.743 55.743 59.145 -3.402 RESID 119 (V): CB 32.959 32.959 36.077 -3.118 RESID 119 (V): H 8.979 8.979 8.750 0.229 RESID 120 (S): N 114.845 114.845 115.401 -0.556 RESID 120 (S): HA 4.383 4.383 5.403 -1.020 RESID 120 (S): C 173.572 173.572 176.458 -2.886 RESID 120 (S): CA 54.569 54.569 56.732 -2.163 RESID 120 (S): CB 61.278 61.278 66.278 -5.000 RESID 120 (S): H 8.171 8.171 8.695 -0.524 RESID 121 (E): N 124.493 124.493 122.643 1.850 RESID 121 (E): HA 4.033 4.033 4.026 0.007 RESID 121 (E): C 171.865 171.865 177.335 -5.470 RESID 121 (E): CA 55.546 55.546 59.469 -3.923 RESID 121 (E): CB 26.688 26.688 29.454 -2.766 RESID 121 (E): H 8.474 8.474 8.746 -0.272 RESID 122 (D): N 114.875 114.875 118.216 -3.341 RESID 122 (D): HA 4.643 4.643 4.629 0.014 RESID 122 (D): C 172.956 172.956 175.748 -2.792 RESID 122 (D): CA 51.240 51.240 53.867 -2.627 RESID 122 (D): CB 38.661 38.661 41.091 -2.430 RESID 122 (D): H 7.755 7.755 8.282 -0.527 RESID 123 (M): N 122.256 122.256 120.623 1.633 RESID 123 (M): HA 3.990 3.990 4.431 -0.441 RESID 123 (M): C 172.097 172.097 174.659 -2.562 RESID 123 (M): CA 53.909 53.909 55.956 -2.047 RESID 123 (M): CB 31.724 31.724 34.207 -2.483 RESID 123 (M): H 7.401 7.401 7.495 -0.094 RESID 124 (A): N 127.989 127.989 128.218 -0.229 RESID 124 (A): HA 4.185 4.185 4.414 -0.229 RESID 124 (A): C 177.582 177.582 178.011 -0.429 RESID 124 (A): CA 49.111 49.111 51.670 -2.559 RESID 124 (A): CB 16.897 16.897 20.067 -3.171 RESID 124 (A): H 8.852 8.852 8.391 0.461 RESID 125 (L): N 124.744 124.744 122.501 2.243 RESID 125 (L): HA 3.810 3.810 4.076 -0.266 RESID 125 (L): C 175.807 175.807 178.366 -2.559 RESID 125 (L): CA 55.705 55.705 58.260 -2.555 RESID 125 (L): CB 37.002 37.002 41.526 -4.524 RESID 125 (L): H 8.624 8.624 8.957 -0.333 RESID 126 (T): N 107.639 107.639 111.202 -3.563 RESID 126 (T): HA 3.747 3.747 4.048 -0.301 RESID 126 (T): C 174.479 174.479 176.443 -1.964 RESID 126 (T): CA 62.482 62.482 66.088 -3.606 RESID 126 (T): CB 65.431 65.431 67.940 -2.509 RESID 126 (T): H 7.704 7.704 8.545 -0.841 RESID 127 (D): N 121.897 121.897 122.946 -1.049 RESID 127 (D): HA 4.600 4.600 4.548 0.052 RESID 127 (D): C 175.970 175.970 177.984 -2.014 RESID 127 (D): CA 54.281 54.281 58.047 -3.766 RESID 127 (D): CB 37.779 37.779 40.384 -2.605 RESID 127 (D): H 7.020 7.020 7.906 -0.886 RESID 128 (L): N 125.095 125.095 122.394 2.701 RESID 128 (L): HA 4.093 4.093 4.028 0.065 RESID 128 (L): C 175.625 175.625 177.923 -2.298 RESID 128 (L): CA 55.275 55.275 57.883 -2.608 RESID 128 (L): CB 37.801 37.801 41.857 -4.056 RESID 128 (L): H 7.775 7.775 8.073 -0.298 RESID 129 (I): N 119.087 119.087 118.529 0.558 RESID 129 (I): HA 3.171 3.171 3.402 -0.231 RESID 129 (I): C 174.699 174.699 177.546 -2.847 RESID 129 (I): CA 61.600 61.600 65.261 -3.661 RESID 129 (I): CB 33.160 33.160 37.293 -4.133 RESID 129 (I): H 8.506 8.506 8.025 0.481 RESID 130 (A): N 121.150 121.150 122.899 -1.749 RESID 130 (A): HA 4.229 4.229 3.985 0.244 RESID 130 (A): C 178.076 178.076 179.449 -1.373 RESID 130 (A): CA 52.675 52.675 55.190 -2.515 RESID 130 (A): CB 15.091 15.091 18.278 -3.187 RESID 130 (A): H 7.414 7.414 7.873 -0.459 RESID 131 (L): N 122.122 122.122 119.740 2.382 RESID 131 (L): HA 4.133 4.133 4.030 0.103 RESID 131 (L): C 175.953 175.953 178.423 -2.470 RESID 131 (L): CA 55.738 55.738 57.847 -2.109 RESID 131 (L): CB 39.175 39.175 42.187 -3.012 RESID 131 (L): H 7.411 7.411 7.706 -0.295 RESID 132 (L): N 118.373 118.373 118.544 -0.171 RESID 132 (L): HA 3.720 3.720 3.867 -0.147 RESID 132 (L): C 178.439 178.439 179.585 -1.146 RESID 132 (L): CA 54.750 54.750 57.562 -2.812 RESID 132 (L): CB 37.945 37.945 41.078 -3.133 RESID 132 (L): H 8.393 8.393 7.916 0.477 RESID 133 (Q): N 121.342 121.342 118.284 3.058 RESID 133 (Q): HA 4.671 4.671 4.461 0.210 RESID 133 (Q): C 174.767 174.767 178.326 -3.559 RESID 133 (Q): CA 55.942 55.942 58.821 -2.879 RESID 133 (Q): CB 26.894 26.894 28.554 -1.660 RESID 133 (Q): H 8.879 8.879 8.494 0.385 RESID 134 (A): N 121.096 121.096 121.267 -0.171 RESID 134 (A): HA 4.157 4.157 4.166 -0.009 RESID 134 (A): C 177.346 177.346 178.969 -1.623 RESID 134 (A): CA 52.093 52.093 54.313 -2.220 RESID 134 (A): CB 16.159 16.159 18.665 -2.506 RESID 134 (A): H 7.446 7.446 7.500 -0.054 RESID 135 (D): N 114.176 114.176 118.388 -4.212 RESID 135 (D): HA 4.781 4.781 4.681 0.100 RESID 135 (D): C 175.627 175.627 177.730 -2.103 RESID 135 (D): CA 53.144 53.144 55.516 -2.372 RESID 135 (D): CB 40.130 40.130 41.985 -1.855 RESID 135 (D): H 8.422 8.422 8.472 -0.050 RESID 136 (C): N 114.632 114.632 117.329 -2.697 RESID 136 (C): HA 4.115 4.115 4.148 -0.033 RESID 136 (C): C 171.829 171.829 175.676 -3.847 RESID 136 (C): CA 54.206 54.206 59.262 -5.056 RESID 136 (C): CB 26.851 26.851 29.169 -2.317 RESID 136 (C): H 7.675 7.675 7.560 0.115 RESID 137 (G): N 106.852 106.852 108.126 -1.274 RESID 137 (G): C 171.901 171.901 174.154 -2.253 RESID 137 (G): CA 43.718 43.718 45.733 -2.015 RESID 137 (G): H 7.829 7.829 7.594 0.235 RESID 138 (F): N 120.603 120.603 120.394 0.209 RESID 138 (F): HA 4.484 4.484 4.214 0.270 RESID 138 (F): C 171.363 171.363 174.289 -2.926 RESID 138 (F): CA 55.646 55.646 59.490 -3.844 RESID 138 (F): CB 38.335 38.335 40.282 -1.948 RESID 138 (F): H 7.339 7.339 7.937 -0.598 RESID 139 (D): N 133.493 133.493 126.663 6.830 RESID 139 (D): HA 4.649 4.649 4.821 -0.172 RESID 139 (D): C 173.524 173.524 175.310 -1.786 RESID 139 (D): CA 49.009 49.009 51.983 -2.974 RESID 139 (D): CB 39.445 39.445 42.875 -3.430 RESID 139 (D): H 10.624 10.624 7.838 2.786 RESID 140 (K): N 124.540 124.540 125.035 -0.495 RESID 140 (K): HA 3.972 3.972 4.113 -0.141 RESID 140 (K): C 174.182 174.182 177.699 -3.517 RESID 140 (K): CA 55.738 55.738 58.349 -2.611 RESID 140 (K): CB 29.829 29.829 31.928 -2.099 RESID 140 (K): H 8.858 8.858 8.694 0.164 RESID 141 (T): N 109.766 109.766 108.577 1.189 RESID 141 (T): HA 4.200 4.200 4.366 -0.166 RESID 141 (T): C 172.694 172.694 175.705 -3.011 RESID 141 (T): CA 60.690 60.690 63.840 -3.150 RESID 141 (T): CB 66.700 66.700 69.034 -2.334 RESID 141 (T): H 8.477 8.477 8.558 -0.081 RESID 142 (K): N 118.834 118.834 119.213 -0.379 RESID 142 (K): HA 4.293 4.293 4.299 -0.006 RESID 142 (K): C 173.009 173.009 175.407 -2.398 RESID 142 (K): CA 53.557 53.557 56.992 -3.435 RESID 142 (K): CB 33.173 33.173 35.059 -1.886 RESID 142 (K): H 7.078 7.078 7.487 -0.409 RESID 143 (H): N 121.743 121.743 116.798 4.945 RESID 143 (H): HA 5.411 5.411 5.105 0.306 RESID 143 (H): C 170.614 170.614 173.102 -2.488 RESID 143 (H): CA 51.177 51.177 55.441 -4.264 RESID 143 (H): CB 33.980 33.980 34.062 -0.082 RESID 143 (H): H 8.044 8.044 8.075 -0.031 RESID 144 (D): N 118.538 118.538 119.016 -0.478 RESID 144 (D): HA 5.194 5.194 5.447 -0.253 RESID 144 (D): C 171.326 171.326 174.265 -2.939 RESID 144 (D): CA 50.729 50.729 53.440 -2.711 RESID 144 (D): CB 44.169 44.169 45.576 -1.407 RESID 144 (D): H 9.037 9.037 9.377 -0.340 RESID 145 (L): N 123.222 123.222 123.562 -0.340 RESID 145 (L): HA 5.195 5.195 5.093 0.102 RESID 145 (L): C 172.097 172.097 174.846 -2.749 RESID 145 (L): CA 50.489 50.489 54.080 -3.591 RESID 145 (L): CB 42.073 42.073 43.880 -1.807 RESID 145 (L): H 9.211 9.211 8.999 0.212 RESID 146 (Y): N 124.523 124.523 126.206 -1.683 RESID 146 (Y): HA 5.125 5.125 5.663 -0.538 RESID 146 (Y): C 172.960 172.960 174.709 -1.749 RESID 146 (Y): CA 54.224 54.224 56.256 -2.032 RESID 146 (Y): CB 39.521 39.521 41.934 -2.413 RESID 146 (Y): H 9.729 9.729 9.363 0.366 RESID 147 (Y): N 120.278 120.278 123.006 -2.728 RESID 147 (Y): HA 4.981 4.981 4.982 -0.001 RESID 147 (Y): C 172.603 172.603 175.067 -2.464 RESID 147 (Y): CA 53.023 53.023 55.867 -2.844 RESID 147 (Y): CB 37.861 37.861 42.274 -4.413 RESID 147 (Y): H 8.847 8.847 9.049 -0.202 RESID 148 (N): N 127.571 127.571 128.285 -0.714 RESID 148 (N): HA 3.931 3.931 4.092 -0.161 RESID 148 (N): C 171.666 171.666 174.678 -3.012 RESID 148 (N): CA 52.146 52.146 53.837 -1.691 RESID 148 (N): CB 33.744 33.744 37.732 -3.988 RESID 148 (N): H 9.240 9.240 9.265 -0.025 RESID 149 (M): N 114.800 114.800 110.045 4.755 RESID 149 (M): HA 4.332 4.332 4.299 0.033 RESID 149 (M): C 172.569 172.569 175.186 -2.617 RESID 149 (M): CA 53.375 53.375 57.328 -3.953 RESID 149 (M): CB 29.579 29.579 31.358 -1.779 RESID 149 (M): H 8.435 8.435 8.284 0.151 RESID 150 (D): N 120.771 120.771 120.045 0.726 RESID 150 (D): HA 4.901 4.901 5.012 -0.111 RESID 150 (D): C 171.523 171.523 174.370 -2.847 RESID 150 (D): CA 50.774 50.774 52.706 -1.932 RESID 150 (D): CB 40.618 40.618 44.437 -3.819 RESID 150 (D): H 8.049 8.049 7.793 0.256 RESID 151 (I): N 122.426 122.426 120.637 1.789 RESID 151 (I): HA 3.432 3.432 3.654 -0.222 RESID 151 (I): C 173.911 173.911 175.908 -1.997 RESID 151 (I): CA 58.923 58.923 61.140 -2.217 RESID 151 (I): CB 36.323 36.323 38.153 -1.830 RESID 151 (I): H 8.167 8.167 8.190 -0.023 RESID 152 (L): N 130.060 130.060 130.121 -0.061 RESID 152 (L): HA 4.347 4.347 4.362 -0.015 RESID 152 (L): C 171.941 171.941 175.880 -3.939 RESID 152 (L): CA 50.434 50.434 53.674 -3.240 RESID 152 (L): CB 39.131 39.131 41.413 -2.282 RESID 152 (L): H 8.879 8.879 8.771 0.108 RESID 153 (D): N 123.724 123.724 124.271 -0.547 RESID 153 (D): HA 4.401 4.401 4.567 -0.166 RESID 153 (D): C 173.776 173.776 177.518 -3.742 RESID 153 (D): CA 51.498 51.498 55.536 -4.038 RESID 153 (D): CB 39.232 39.232 41.850 -2.619 RESID 153 (D): H 8.263 8.263 8.157 0.106 RESID 154 (S): N 118.520 118.520 119.670 -1.150 RESID 154 (S): HA 3.946 3.946 4.221 -0.275 RESID 154 (S): C 171.147 171.147 175.040 -3.893 RESID 154 (S): CA 57.414 57.414 60.128 -2.714 RESID 154 (S): CB 60.625 60.625 63.345 -2.720 RESID 154 (S): H 8.148 8.148 8.933 -0.785 RESID 155 (N): N 117.858 117.858 117.421 0.437 RESID 155 (N): HA 4.669 4.669 4.755 -0.086 RESID 155 (N): C 173.214 173.214 174.931 -1.717 RESID 155 (N): CA 50.617 50.617 52.615 -1.998 RESID 155 (N): CB 36.386 36.386 38.782 -2.397 RESID 155 (N): H 8.447 8.447 8.056 0.391 RESID 156 (R): N 120.412 120.412 120.979 -0.567 RESID 156 (R): HA 4.275 4.275 4.344 -0.069 RESID 156 (R): C 173.254 173.254 175.992 -2.738 RESID 156 (R): CA 54.165 54.165 56.679 -2.514 RESID 156 (R): CB 28.513 28.513 30.206 -1.693 RESID 156 (R): H 7.573 7.573 7.720 -0.147 RESID 157 (T): N 111.331 111.331 113.883 -2.552 RESID 157 (T): HA 4.299 4.299 4.377 -0.078 RESID 157 (T): C 171.802 171.802 174.897 -3.095 RESID 157 (T): CA 58.545 58.545 61.474 -2.929 RESID 157 (T): CB 66.406 66.406 68.954 -2.548 RESID 157 (T): H 8.074 8.074 8.511 -0.437 RESID 158 (Q): N 121.132 121.132 120.526 0.606 RESID 158 (Q): HA 4.300 4.300 4.442 -0.142 RESID 158 (Q): C 171.791 171.791 175.196 -3.405 RESID 158 (Q): CA 54.040 54.040 56.214 -2.174 RESID 158 (Q): CB 28.518 28.518 30.397 -1.879 RESID 158 (Q): H 7.212 7.212 7.825 -0.613 RESID 159 (S): N 116.035 116.035 114.843 1.192 RESID 159 (S): HA 4.914 4.914 4.874 0.040 RESID 159 (S): C 172.686 172.686 176.428 -3.742 RESID 159 (S): CA 53.828 53.828 57.569 -3.741 RESID 159 (S): CB 63.291 63.291 64.256 -0.965 RESID 159 (S): H 8.675 8.675 9.127 -0.452 RESID 160 (L): N 117.232 117.232 123.833 -6.601 RESID 160 (L): HA 3.750 3.750 3.863 -0.113 RESID 160 (L): C 176.536 176.536 178.189 -1.653 RESID 160 (L): CA 55.384 55.384 58.047 -2.663 RESID 160 (L): CB 36.695 36.695 41.065 -4.370 RESID 160 (L): H 8.165 8.165 8.897 -0.732 RESID 161 (K): N 117.371 117.371 119.843 -2.472 RESID 161 (K): HA 3.996 3.996 3.908 0.088 RESID 161 (K): C 177.885 177.885 178.564 -0.679 RESID 161 (K): CA 56.215 56.215 59.587 -3.372 RESID 161 (K): CB 30.046 30.046 32.349 -2.303 RESID 161 (K): H 8.279 8.279 8.238 0.041 RESID 162 (E): N 121.556 121.556 118.122 3.434 RESID 162 (E): HA 3.888 3.888 4.137 -0.249 RESID 162 (E): C 175.783 175.783 178.114 -2.331 RESID 162 (E): CA 56.189 56.189 58.246 -2.057 RESID 162 (E): CB 27.097 27.097 29.533 -2.436 RESID 162 (E): H 7.785 7.785 7.695 0.090 RESID 163 (L): N 118.309 118.309 116.946 1.363 RESID 163 (L): HA 4.077 4.077 4.387 -0.310 RESID 163 (L): C 174.035 174.035 177.311 -3.276 RESID 163 (L): CA 52.855 52.855 54.937 -2.082 RESID 163 (L): CB 39.739 39.739 42.165 -2.426 RESID 163 (L): H 7.761 7.761 7.249 0.512 RESID 164 (G): N 105.113 105.113 105.570 -0.457 RESID 164 (G): C 171.419 171.419 174.841 -3.422 RESID 164 (G): CA 42.400 42.400 45.089 -2.689 RESID 164 (G): H 7.541 7.541 7.220 0.321 RESID 165 (L): N 119.694 119.694 121.432 -1.738 RESID 165 (L): HA 4.099 4.099 4.529 -0.430 RESID 165 (L): C 173.046 173.046 176.196 -3.150 RESID 165 (L): CA 53.143 53.143 55.333 -2.189 RESID 165 (L): CB 39.851 39.851 42.589 -2.738 RESID 165 (L): H 7.092 7.092 7.392 -0.300 RESID 166 (K): N 120.238 120.238 120.092 0.146 RESID 166 (K): HA 4.479 4.479 4.778 -0.299 RESID 166 (K): C 172.130 172.130 176.831 -4.701 RESID 166 (K): CA 51.673 51.673 54.294 -2.621 RESID 166 (K): CB 32.767 32.767 34.936 -2.169 RESID 166 (K): H 8.762 8.762 9.055 -0.293 RESID 167 (T): N 112.584 112.584 114.369 -1.785 RESID 167 (T): HA 4.099 4.099 4.287 -0.188 RESID 167 (T): C 171.075 171.075 174.366 -3.291 RESID 167 (T): CA 61.596 61.596 63.935 -2.339 RESID 167 (T): CB 66.846 66.846 68.269 -1.423 RESID 167 (T): H 8.193 8.193 8.560 -0.367 RESID 168 (D): N 120.502 120.502 119.075 1.427 RESID 168 (D): HA 4.449 4.449 4.799 -0.350 RESID 168 (D): C 172.811 172.811 174.770 -1.959 RESID 168 (D): CA 53.643 53.643 53.192 0.451 RESID 168 (D): CB 36.760 36.760 41.658 -4.898 RESID 168 (D): H 8.875 8.875 8.031 0.844 RESID 169 (D): N 121.364 121.364 120.687 0.677 RESID 169 (D): HA 4.816 4.816 4.940 -0.124 RESID 169 (D): C 171.282 171.282 174.691 -3.409 RESID 169 (D): CA 52.436 52.436 54.004 -1.568 RESID 169 (D): CB 40.506 40.506 43.069 -2.563 RESID 169 (D): H 7.871 7.871 7.876 -0.005 RESID 170 (L): N 121.018 121.018 123.447 -2.429 RESID 170 (L): HA 5.205 5.205 5.122 0.083 RESID 170 (L): C 173.496 173.496 175.270 -1.774 RESID 170 (L): CA 50.766 50.766 54.009 -3.243 RESID 170 (L): CB 42.906 42.906 44.265 -1.359 RESID 170 (L): H 8.097 8.097 8.600 -0.503 RESID 171 (L): N 124.862 124.862 125.939 -1.077 RESID 171 (L): HA 5.173 5.173 5.184 -0.011 RESID 171 (L): C 172.309 172.309 175.480 -3.171 RESID 171 (L): CA 50.683 50.683 52.949 -2.266 RESID 171 (L): CB 42.003 42.003 44.287 -2.284 RESID 171 (L): H 8.832 8.832 9.097 -0.265 RESID 172 (L): N 120.993 120.993 122.259 -1.266 RESID 172 (L): HA 5.442 5.442 5.393 0.049 RESID 172 (L): C 173.470 173.470 176.261 -2.791 RESID 172 (L): CA 50.643 50.643 53.313 -2.670 RESID 172 (L): CB 42.887 42.887 45.385 -2.498 RESID 172 (L): H 8.749 8.749 8.920 -0.171 RESID 173 (I): N 122.853 122.853 122.090 0.763 RESID 173 (I): HA 4.767 4.767 4.937 -0.170 RESID 173 (I): C 172.167 172.167 174.801 -2.634 RESID 173 (I): CA 58.772 58.772 59.645 -0.873 RESID 173 (I): CB 37.255 37.255 37.311 -0.056 RESID 173 (I): H 8.995 8.995 8.903 0.092 RESID 174 (R): N 123.857 123.857 128.529 -4.672 RESID 174 (R): HA 4.677 4.677 4.832 -0.155 RESID 174 (R): C 172.976 172.976 174.549 -1.573 RESID 174 (R): CA 51.432 51.432 53.616 -2.184 RESID 174 (R): CB 32.071 32.071 34.931 -2.860 RESID 174 (R): H 8.719 8.719 9.027 -0.308 RESID 175 (G): N 107.316 107.316 109.838 -2.522 RESID 175 (G): C 171.907 171.907 174.597 -2.690 RESID 175 (G): CA 42.856 42.856 44.655 -1.799 RESID 175 (G): H 8.819 8.819 8.690 0.129 RESID 176 (K): N 123.236 123.236 123.419 -0.183 RESID 176 (K): HA 4.186 4.186 4.259 -0.073 RESID 176 (K): C 174.264 174.264 176.926 -2.662 RESID 176 (K): CA 54.457 54.457 58.122 -3.665 RESID 176 (K): CB 30.881 30.881 33.101 -2.220 RESID 176 (K): H 7.892 7.892 8.193 -0.301 RESID 177 (I): N 123.107 123.107 120.614 2.493 RESID 177 (I): HA 4.125 4.125 4.211 -0.086 RESID 177 (I): C 173.624 173.624 174.785 -1.161 RESID 177 (I): CA 58.457 58.457 60.925 -2.468 RESID 177 (I): CB 35.974 35.974 39.510 -3.536 RESID 177 (I): H 8.336 8.336 7.574 0.762 RESID 178 (S): N 119.794 119.794 121.087 -1.293 RESID 178 (S): HA 4.412 4.412 4.634 -0.222 RESID 178 (S): C 171.390 171.390 174.022 -2.632 RESID 178 (S): CA 55.133 55.133 57.739 -2.606 RESID 178 (S): CB 61.209 61.209 65.121 -3.912 RESID 178 (S): H 8.321 8.321 8.389 -0.068 RESID 179 (N): N 121.785 121.785 119.890 1.895 RESID 179 (N): HA 4.739 4.739 4.859 -0.120 RESID 179 (N): C 171.591 171.591 174.531 -2.940 RESID 179 (N): CA 50.627 50.627 54.530 -3.903 RESID 179 (N): CB 36.475 36.475 38.820 -2.345 RESID 179 (N): H 8.434 8.434 8.654 -0.220 N HA C CA CB H RESID 97 (E): -0.151 -0.346 -2.024 -2.282 -3.845 -0.052 RESID 98 (G): 1.319 ----- -2.164 -2.592 ----- 0.235 RESID 99 (R): 2.077 -0.057 -1.713 -3.192 -2.867 0.144 RESID 100 (H): 1.058 -0.110 -3.095 -2.777 -3.144 0.732 RESID 101 (M): -2.443 -0.248 -3.687 -2.287 -3.275 0.119 RESID 102 (D): -0.101 0.241 -1.922 -3.382 -2.378 -0.052 RESID 103 (L): -3.663 0.406 -2.895 -3.187 -0.838 0.250 RESID 104 (T): -3.577 0.055 -3.780 -2.878 -2.189 -0.157 RESID 105 (I): -1.496 0.109 -2.975 -2.836 -2.163 0.677 RESID 106 (S): 0.427 -0.084 -2.336 -4.001 -5.317 -0.086 RESID 107 (N): 1.976 0.020 -2.605 -2.729 -2.280 -0.179 RESID 108 (E): -1.225 -0.022 -2.144 -3.559 -1.859 0.434 RESID 109 (L): -0.389 -0.013 -1.950 -2.572 -4.663 0.403 RESID 110 (T): -1.782 -0.066 -2.290 -3.475 -3.222 -0.312 RESID 111 (G): 0.792 ----- -3.289 -2.124 ----- -0.138 RESID 112 (E): -1.605 -0.206 -3.635 -2.849 -1.213 -0.332 RESID 113 (I): 0.262 0.273 -3.526 -2.180 -0.672 -0.188 RESID 114 (Y): 0.954 0.105 -4.999 -4.067 -1.451 0.473 RESID 115 (G): 2.179 ----- -3.480 -2.994 ----- -0.218 RESID 116 (P): ----- 0.237 -2.340 -3.495 -0.139 ----- RESID 117 (I): 1.716 -0.176 -4.016 -2.910 -2.335 0.907 RESID 118 (E): -1.047 0.411 -2.362 -2.607 -1.042 -0.272 RESID 119 (V): 0.983 -0.051 -2.224 -3.402 -3.118 0.229 RESID 120 (S): -0.556 -1.020 -2.886 -2.163 -5.000 -0.524 RESID 121 (E): 1.850 0.007 -5.470 -3.923 -2.766 -0.272 RESID 122 (D): -3.341 0.014 -2.792 -2.627 -2.430 -0.527 RESID 123 (M): 1.633 -0.441 -2.562 -2.047 -2.483 -0.094 RESID 124 (A): -0.229 -0.229 -0.429 -2.559 -3.171 0.461 RESID 125 (L): 2.243 -0.266 -2.559 -2.555 -4.524 -0.333 RESID 126 (T): -3.563 -0.301 -1.964 -3.606 -2.509 -0.841 RESID 127 (D): -1.049 0.052 -2.014 -3.766 -2.605 -0.886 RESID 128 (L): 2.701 0.065 -2.298 -2.608 -4.056 -0.298 RESID 129 (I): 0.558 -0.231 -2.847 -3.661 -4.133 0.481 RESID 130 (A): -1.749 0.244 -1.373 -2.515 -3.187 -0.459 RESID 131 (L): 2.382 0.103 -2.470 -2.109 -3.012 -0.295 RESID 132 (L): -0.171 -0.147 -1.146 -2.812 -3.133 0.477 RESID 133 (Q): 3.058 0.210 -3.559 -2.879 -1.660 0.385 RESID 134 (A): -0.171 -0.009 -1.623 -2.220 -2.506 -0.054 RESID 135 (D): -4.212 0.100 -2.103 -2.372 -1.855 -0.050 RESID 136 (C): -2.697 -0.033 -3.847 -5.056 -2.317 0.115 RESID 137 (G): -1.274 ----- -2.253 -2.015 ----- 0.235 RESID 138 (F): 0.209 0.270 -2.926 -3.844 -1.948 -0.598 RESID 139 (D): 6.830 -0.172 -1.786 -2.974 -3.430 2.786 RESID 140 (K): -0.495 -0.141 -3.517 -2.611 -2.099 0.164 RESID 141 (T): 1.189 -0.166 -3.011 -3.150 -2.334 -0.081 RESID 142 (K): -0.379 -0.006 -2.398 -3.435 -1.886 -0.409 RESID 143 (H): 4.945 0.306 -2.488 -4.264 -0.082 -0.031 RESID 144 (D): -0.478 -0.253 -2.939 -2.711 -1.407 -0.340 RESID 145 (L): -0.340 0.102 -2.749 -3.591 -1.807 0.212 RESID 146 (Y): -1.683 -0.538 -1.749 -2.032 -2.413 0.366 RESID 147 (Y): -2.728 -0.001 -2.464 -2.844 -4.413 -0.202 RESID 148 (N): -0.714 -0.161 -3.012 -1.691 -3.988 -0.025 RESID 149 (M): 4.755 0.033 -2.617 -3.953 -1.779 0.151 RESID 150 (D): 0.726 -0.111 -2.847 -1.932 -3.819 0.256 RESID 151 (I): 1.789 -0.222 -1.997 -2.217 -1.830 -0.023 RESID 152 (L): -0.061 -0.015 -3.939 -3.240 -2.282 0.108 RESID 153 (D): -0.547 -0.166 -3.742 -4.038 -2.619 0.106 RESID 154 (S): -1.150 -0.275 -3.893 -2.714 -2.720 -0.785 RESID 155 (N): 0.437 -0.086 -1.717 -1.998 -2.397 0.391 RESID 156 (R): -0.567 -0.069 -2.738 -2.514 -1.693 -0.147 RESID 157 (T): -2.552 -0.078 -3.095 -2.929 -2.548 -0.437 RESID 158 (Q): 0.606 -0.142 -3.405 -2.174 -1.879 -0.613 RESID 159 (S): 1.192 0.040 -3.742 -3.741 -0.965 -0.452 RESID 160 (L): -6.601 -0.113 -1.653 -2.663 -4.370 -0.732 RESID 161 (K): -2.472 0.088 -0.679 -3.372 -2.303 0.041 RESID 162 (E): 3.434 -0.249 -2.331 -2.057 -2.436 0.090 RESID 163 (L): 1.363 -0.310 -3.276 -2.082 -2.426 0.512 RESID 164 (G): -0.457 ----- -3.422 -2.689 ----- 0.321 RESID 165 (L): -1.738 -0.430 -3.150 -2.189 -2.738 -0.300 RESID 166 (K): 0.146 -0.299 -4.701 -2.621 -2.169 -0.293 RESID 167 (T): -1.785 -0.188 -3.291 -2.339 -1.423 -0.367 RESID 168 (D): 1.427 -0.350 -1.959 0.451 -4.898 0.844 RESID 169 (D): 0.677 -0.124 -3.409 -1.568 -2.563 -0.005 RESID 170 (L): -2.429 0.083 -1.774 -3.243 -1.359 -0.503 RESID 171 (L): -1.077 -0.011 -3.171 -2.266 -2.284 -0.265 RESID 172 (L): -1.266 0.049 -2.791 -2.670 -2.498 -0.171 RESID 173 (I): 0.763 -0.170 -2.634 -0.873 -0.056 0.092 RESID 174 (R): -4.672 -0.155 -1.573 -2.184 -2.860 -0.308 RESID 175 (G): -2.522 ----- -2.690 -1.799 ----- 0.129 RESID 176 (K): -0.183 -0.073 -2.662 -3.665 -2.220 -0.301 RESID 177 (I): 2.493 -0.086 -1.161 -2.468 -3.536 0.762 RESID 178 (S): -1.293 -0.222 -2.632 -2.606 -3.912 -0.068 RESID 179 (N): 1.895 -0.120 -2.940 -3.903 -2.345 -0.220 DATA CS_STAT_INFO N RMS: 2.187 ppm Count: 83 Average Difference: 0.155 +/- 2.194 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 90 Average Difference: 0.065 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 2.841 ppm Count: 84 Average Difference: 2.701 +/- 0.883 ppm DATA CS_STAT_INFO CA RMS: 2.894 ppm Count: 84 Average Difference: 2.783 +/- 0.799 ppm DATA CS_STAT_INFO CB RMS: 2.769 ppm Count: 78 Average Difference: 2.541 +/- 1.109 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 83 Average Difference: 0.003 +/- 0.494 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 122.020 1.349 RESID 96 (I): HA 4.028 4.028 3.916 0.112 RESID 96 (I): C 173.090 173.090 175.306 -2.216 RESID 96 (I): CA 58.179 58.179 61.797 -3.619 RESID 96 (I): CB 35.986 35.986 37.449 -1.463 RESID 96 (I): H 7.966 7.966 7.913 0.053 RESID 97 (E): N 125.407 125.407 121.270 4.137 RESID 97 (E): HA 4.223 4.223 4.409 -0.186 RESID 97 (E): C 173.962 173.962 176.804 -2.842 RESID 97 (E): CA 53.771 53.771 56.404 -2.633 RESID 97 (E): CB 27.694 27.694 30.234 -2.540 RESID 97 (E): H 8.445 8.445 8.296 0.149 RESID 98 (G): N 110.529 110.529 108.168 2.361 RESID 98 (G): C 171.069 171.069 174.750 -3.681 RESID 98 (G): CA 42.322 42.322 44.471 -2.149 RESID 98 (G): H 8.333 8.333 8.497 -0.164 RESID 99 (R): N 120.647 120.647 119.926 0.721 RESID 99 (R): HA 4.193 4.193 4.179 0.014 RESID 99 (R): C 173.490 173.490 174.931 -1.441 RESID 99 (R): CA 53.749 53.749 56.090 -2.341 RESID 99 (R): CB 27.949 27.949 28.081 -0.132 RESID 99 (R): H 8.388 8.388 8.425 -0.037 RESID 100 (H): N 120.797 120.797 120.698 0.099 RESID 100 (H): HA 5.215 5.215 5.487 -0.272 RESID 100 (H): C 170.919 170.919 175.016 -4.097 RESID 100 (H): CA 51.853 51.853 54.844 -2.991 RESID 100 (H): CB 28.876 28.876 33.455 -4.579 RESID 100 (H): H 8.427 8.427 7.931 0.496 RESID 101 (M): N 118.999 118.999 117.459 1.540 RESID 101 (M): HA 4.600 4.600 4.823 -0.223 RESID 101 (M): C 170.000 170.000 173.997 -3.997 RESID 101 (M): CA 51.785 51.785 54.406 -2.621 RESID 101 (M): CB 33.540 33.540 36.685 -3.145 RESID 101 (M): H 9.123 9.123 9.247 -0.124 RESID 102 (D): N 122.054 122.054 122.258 -0.204 RESID 102 (D): HA 5.491 5.491 5.538 -0.047 RESID 102 (D): C 173.413 173.413 175.571 -2.158 RESID 102 (D): CA 50.320 50.320 53.650 -3.330 RESID 102 (D): CB 39.722 39.722 42.253 -2.531 RESID 102 (D): H 8.469 8.469 8.526 -0.057 RESID 103 (L): N 122.521 122.521 126.237 -3.716 RESID 103 (L): HA 5.046 5.046 4.882 0.164 RESID 103 (L): C 173.374 173.374 176.336 -2.962 RESID 103 (L): CA 50.607 50.607 53.716 -3.109 RESID 103 (L): CB 43.482 43.482 44.466 -0.984 RESID 103 (L): H 8.906 8.906 8.482 0.424 RESID 104 (T): N 118.388 118.388 121.170 -2.782 RESID 104 (T): HA 4.742 4.742 4.780 -0.038 RESID 104 (T): C 169.447 169.447 173.229 -3.782 RESID 104 (T): CA 59.633 59.633 62.124 -2.491 RESID 104 (T): CB 67.582 67.582 70.116 -2.534 RESID 104 (T): H 8.252 8.252 8.717 -0.465 RESID 105 (I): N 125.507 125.507 126.621 -1.114 RESID 105 (I): HA 5.101 5.101 4.826 0.275 RESID 105 (I): C 172.181 172.181 175.110 -2.929 RESID 105 (I): CA 55.943 55.943 58.928 -2.985 RESID 105 (I): CB 37.062 37.062 39.049 -1.987 RESID 105 (I): H 8.899 8.899 8.254 0.645 RESID 106 (S): N 121.089 121.089 120.848 0.241 RESID 106 (S): HA 5.069 5.069 5.233 -0.164 RESID 106 (S): C 170.721 170.721 172.866 -2.145 RESID 106 (S): CA 52.959 52.959 57.098 -4.139 RESID 106 (S): CB 61.679 61.679 66.757 -5.078 RESID 106 (S): H 9.002 9.002 9.198 -0.196 RESID 107 (N): N 125.868 125.868 122.687 3.181 RESID 107 (N): HA 4.979 4.979 4.788 0.191 RESID 107 (N): C 172.989 172.989 175.990 -3.001 RESID 107 (N): CA 49.736 49.736 53.084 -3.348 RESID 107 (N): CB 36.444 36.444 40.037 -3.593 RESID 107 (N): H 8.925 8.925 9.082 -0.157 RESID 108 (E): N 125.394 125.394 127.245 -1.851 RESID 108 (E): HA 4.056 4.056 4.143 -0.087 RESID 108 (E): C 175.116 175.116 177.292 -2.176 RESID 108 (E): CA 55.648 55.648 58.820 -3.172 RESID 108 (E): CB 27.700 27.700 29.862 -2.162 RESID 108 (E): H 8.812 8.812 8.761 0.051 RESID 109 (L): N 118.962 118.962 119.093 -0.131 RESID 109 (L): HA 4.237 4.237 4.389 -0.152 RESID 109 (L): C 176.749 176.749 178.858 -2.109 RESID 109 (L): CA 54.582 54.582 56.841 -2.259 RESID 109 (L): CB 37.973 37.973 42.037 -4.064 RESID 109 (L): H 8.451 8.451 8.106 0.345 RESID 110 (T): N 106.273 106.273 108.257 -1.984 RESID 110 (T): HA 4.347 4.347 4.433 -0.086 RESID 110 (T): C 173.847 173.847 175.937 -2.090 RESID 110 (T): CA 58.381 58.381 62.171 -3.790 RESID 110 (T): CB 67.866 67.866 70.413 -2.547 RESID 110 (T): H 7.277 7.277 8.008 -0.731 RESID 111 (G): N 111.840 111.840 110.505 1.335 RESID 111 (G): C 171.299 171.299 174.428 -3.129 RESID 111 (G): CA 42.965 42.965 45.220 -2.255 RESID 111 (G): H 8.277 8.277 7.815 0.462 RESID 112 (E): N 119.781 119.781 120.735 -0.954 RESID 112 (E): HA 4.164 4.164 4.202 -0.038 RESID 112 (E): C 171.995 171.995 175.747 -3.752 RESID 112 (E): CA 53.639 53.639 56.447 -2.808 RESID 112 (E): CB 29.521 29.521 30.354 -0.833 RESID 112 (E): H 7.529 7.529 7.796 -0.267 RESID 113 (I): N 122.444 122.444 123.696 -1.252 RESID 113 (I): HA 4.703 4.703 4.373 0.330 RESID 113 (I): C 172.266 172.266 175.989 -3.723 RESID 113 (I): CA 56.970 56.970 59.224 -2.254 RESID 113 (I): CB 37.026 37.026 37.505 -0.479 RESID 113 (I): H 8.171 8.171 8.267 -0.096 RESID 114 (Y): N 128.112 128.112 126.859 1.253 RESID 114 (Y): HA 4.770 4.770 4.733 0.037 RESID 114 (Y): C 171.658 171.658 176.577 -4.919 RESID 114 (Y): CA 53.773 53.773 57.251 -3.478 RESID 114 (Y): CB 38.812 38.812 40.481 -1.669 RESID 114 (Y): H 9.437 9.437 9.068 0.369 RESID 115 (G): N 110.310 110.310 108.408 1.902 RESID 115 (G): C 168.928 168.928 172.591 -3.663 RESID 115 (G): CA 40.748 40.748 43.974 -3.226 RESID 115 (G): H 8.382 8.382 8.724 -0.342 RESID 116 (P): HA 4.636 4.636 4.660 -0.024 RESID 116 (P): C 173.928 173.928 176.292 -2.364 RESID 116 (P): CA 59.684 59.684 62.675 -2.991 RESID 116 (P): CB 31.606 31.606 32.039 -0.433 RESID 117 (I): N 123.634 123.634 120.666 2.968 RESID 117 (I): HA 4.341 4.341 4.579 -0.238 RESID 117 (I): C 171.195 171.195 175.156 -3.961 RESID 117 (I): CA 57.024 57.024 59.376 -2.352 RESID 117 (I): CB 37.275 37.275 40.445 -3.170 RESID 117 (I): H 9.534 9.534 8.659 0.875 RESID 118 (E): N 125.901 125.901 125.931 -0.030 RESID 118 (E): HA 5.016 5.016 4.660 0.356 RESID 118 (E): C 173.573 173.573 175.936 -2.363 RESID 118 (E): CA 52.809 52.809 56.408 -3.599 RESID 118 (E): CB 27.887 27.887 29.523 -1.636 RESID 118 (E): H 8.296 8.296 8.587 -0.291 RESID 119 (V): N 119.239 119.239 119.030 0.209 RESID 119 (V): HA 4.615 4.615 4.584 0.031 RESID 119 (V): C 172.108 172.108 174.136 -2.028 RESID 119 (V): CA 55.743 55.743 59.424 -3.681 RESID 119 (V): CB 32.959 32.959 35.696 -2.737 RESID 119 (V): H 8.979 8.979 8.710 0.269 RESID 120 (S): N 114.845 114.845 115.051 -0.206 RESID 120 (S): HA 4.383 4.383 5.287 -0.904 RESID 120 (S): C 173.572 173.572 176.262 -2.690 RESID 120 (S): CA 54.569 54.569 55.654 -1.085 RESID 120 (S): CB 61.278 61.278 65.450 -4.172 RESID 120 (S): H 8.171 8.171 8.789 -0.618 RESID 121 (E): N 124.493 124.493 125.136 -0.643 RESID 121 (E): HA 4.033 4.033 4.101 -0.068 RESID 121 (E): C 171.865 171.865 176.874 -5.009 RESID 121 (E): CA 55.546 55.546 59.016 -3.470 RESID 121 (E): CB 26.688 26.688 29.527 -2.839 RESID 121 (E): H 8.474 8.474 8.620 -0.146 RESID 122 (D): N 114.875 114.875 118.951 -4.076 RESID 122 (D): HA 4.643 4.643 4.641 0.002 RESID 122 (D): C 172.956 172.956 175.806 -2.850 RESID 122 (D): CA 51.240 51.240 53.312 -2.072 RESID 122 (D): CB 38.661 38.661 41.226 -2.565 RESID 122 (D): H 7.755 7.755 7.640 0.115 RESID 123 (M): N 122.256 122.256 120.400 1.856 RESID 123 (M): HA 3.990 3.990 4.314 -0.324 RESID 123 (M): C 172.097 172.097 174.770 -2.673 RESID 123 (M): CA 53.909 53.909 56.412 -2.503 RESID 123 (M): CB 31.724 31.724 33.665 -1.941 RESID 123 (M): H 7.401 7.401 7.440 -0.039 RESID 124 (A): N 127.989 127.989 126.957 1.032 RESID 124 (A): HA 4.185 4.185 4.592 -0.407 RESID 124 (A): C 177.582 177.582 177.798 -0.216 RESID 124 (A): CA 49.111 49.111 51.319 -2.208 RESID 124 (A): CB 16.897 16.897 20.163 -3.266 RESID 124 (A): H 8.852 8.852 8.369 0.483 RESID 125 (L): N 124.744 124.744 122.296 2.448 RESID 125 (L): HA 3.810 3.810 4.078 -0.268 RESID 125 (L): C 175.807 175.807 178.370 -2.563 RESID 125 (L): CA 55.705 55.705 58.291 -2.586 RESID 125 (L): CB 37.002 37.002 42.047 -5.045 RESID 125 (L): H 8.624 8.624 9.039 -0.415 RESID 126 (T): N 107.639 107.639 110.822 -3.183 RESID 126 (T): HA 3.747 3.747 4.026 -0.279 RESID 126 (T): C 174.479 174.479 176.186 -1.707 RESID 126 (T): CA 62.482 62.482 66.001 -3.519 RESID 126 (T): CB 65.431 65.431 67.764 -2.333 RESID 126 (T): H 7.704 7.704 8.554 -0.850 RESID 127 (D): N 121.897 121.897 123.048 -1.151 RESID 127 (D): HA 4.600 4.600 4.558 0.042 RESID 127 (D): C 175.970 175.970 178.280 -2.310 RESID 127 (D): CA 54.281 54.281 56.763 -2.482 RESID 127 (D): CB 37.779 37.779 40.010 -2.231 RESID 127 (D): H 7.020 7.020 7.383 -0.363 RESID 128 (L): N 125.095 125.095 122.685 2.410 RESID 128 (L): HA 4.093 4.093 4.072 0.021 RESID 128 (L): C 175.625 175.625 178.307 -2.682 RESID 128 (L): CA 55.275 55.275 57.880 -2.605 RESID 128 (L): CB 37.801 37.801 41.916 -4.115 RESID 128 (L): H 7.775 7.775 8.217 -0.442 RESID 129 (I): N 119.087 119.087 118.501 0.586 RESID 129 (I): HA 3.171 3.171 3.735 -0.564 RESID 129 (I): C 174.699 174.699 177.606 -2.907 RESID 129 (I): CA 61.600 61.600 65.445 -3.845 RESID 129 (I): CB 33.160 33.160 37.331 -4.171 RESID 129 (I): H 8.506 8.506 8.513 -0.007 RESID 130 (A): N 121.150 121.150 123.272 -2.122 RESID 130 (A): HA 4.229 4.229 4.042 0.187 RESID 130 (A): C 178.076 178.076 179.516 -1.440 RESID 130 (A): CA 52.675 52.675 55.214 -2.539 RESID 130 (A): CB 15.091 15.091 18.010 -2.919 RESID 130 (A): H 7.414 7.414 7.831 -0.417 RESID 131 (L): N 122.122 122.122 119.777 2.345 RESID 131 (L): HA 4.133 4.133 4.031 0.102 RESID 131 (L): C 175.953 175.953 178.560 -2.607 RESID 131 (L): CA 55.738 55.738 57.855 -2.117 RESID 131 (L): CB 39.175 39.175 42.198 -3.023 RESID 131 (L): H 7.411 7.411 7.813 -0.402 RESID 132 (L): N 118.373 118.373 118.865 -0.492 RESID 132 (L): HA 3.720 3.720 3.947 -0.227 RESID 132 (L): C 178.439 178.439 179.642 -1.203 RESID 132 (L): CA 54.750 54.750 57.772 -3.022 RESID 132 (L): CB 37.945 37.945 41.436 -3.491 RESID 132 (L): H 8.393 8.393 8.321 0.072 RESID 133 (Q): N 121.342 121.342 118.519 2.823 RESID 133 (Q): HA 4.671 4.671 4.203 0.468 RESID 133 (Q): C 174.767 174.767 178.459 -3.692 RESID 133 (Q): CA 55.942 55.942 58.847 -2.905 RESID 133 (Q): CB 26.894 26.894 28.581 -1.687 RESID 133 (Q): H 8.879 8.879 8.576 0.303 RESID 134 (A): N 121.096 121.096 121.274 -0.178 RESID 134 (A): HA 4.157 4.157 4.171 -0.014 RESID 134 (A): C 177.346 177.346 178.595 -1.249 RESID 134 (A): CA 52.093 52.093 54.087 -1.994 RESID 134 (A): CB 16.159 16.159 18.644 -2.485 RESID 134 (A): H 7.446 7.446 7.370 0.076 RESID 135 (D): N 114.176 114.176 118.536 -4.360 RESID 135 (D): HA 4.781 4.781 4.620 0.161 RESID 135 (D): C 175.627 175.627 177.915 -2.288 RESID 135 (D): CA 53.144 53.144 55.931 -2.787 RESID 135 (D): CB 40.130 40.130 42.071 -1.941 RESID 135 (D): H 8.422 8.422 8.668 -0.246 RESID 136 (C): N 114.632 114.632 117.946 -3.314 RESID 136 (C): HA 4.115 4.115 4.562 -0.447 RESID 136 (C): C 171.829 171.829 175.561 -3.732 RESID 136 (C): CA 54.206 54.206 58.916 -4.710 RESID 136 (C): CB 26.851 26.851 28.760 -1.909 RESID 136 (C): H 7.675 7.675 7.694 -0.019 RESID 137 (G): N 106.852 106.852 107.505 -0.653 RESID 137 (G): C 171.901 171.901 174.175 -2.274 RESID 137 (G): CA 43.718 43.718 45.692 -1.974 RESID 137 (G): H 7.829 7.829 7.689 0.140 RESID 138 (F): N 120.603 120.603 121.500 -0.897 RESID 138 (F): HA 4.484 4.484 4.207 0.277 RESID 138 (F): C 171.363 171.363 174.243 -2.880 RESID 138 (F): CA 55.646 55.646 56.817 -1.171 RESID 138 (F): CB 38.335 38.335 38.934 -0.599 RESID 138 (F): H 7.339 7.339 7.951 -0.612 RESID 139 (D): N 133.493 133.493 128.947 4.546 RESID 139 (D): HA 4.649 4.649 4.574 0.075 RESID 139 (D): C 173.524 173.524 176.352 -2.828 RESID 139 (D): CA 49.009 49.009 52.368 -3.359 RESID 139 (D): CB 39.445 39.445 41.415 -1.970 RESID 139 (D): H 10.624 10.624 8.154 2.470 RESID 140 (K): N 124.540 124.540 124.615 -0.075 RESID 140 (K): HA 3.972 3.972 3.721 0.251 RESID 140 (K): C 174.182 174.182 176.982 -2.800 RESID 140 (K): CA 55.738 55.738 57.787 -2.049 RESID 140 (K): CB 29.829 29.829 31.409 -1.580 RESID 140 (K): H 8.858 8.858 7.803 1.055 RESID 141 (T): N 109.766 109.766 108.353 1.413 RESID 141 (T): HA 4.200 4.200 4.271 -0.071 RESID 141 (T): C 172.694 172.694 175.648 -2.954 RESID 141 (T): CA 60.690 60.690 63.702 -3.012 RESID 141 (T): CB 66.700 66.700 69.379 -2.679 RESID 141 (T): H 8.477 8.477 8.232 0.245 RESID 142 (K): N 118.834 118.834 118.687 0.147 RESID 142 (K): HA 4.293 4.293 4.329 -0.036 RESID 142 (K): C 173.009 173.009 175.755 -2.746 RESID 142 (K): CA 53.557 53.557 56.801 -3.244 RESID 142 (K): CB 33.173 33.173 34.339 -1.166 RESID 142 (K): H 7.078 7.078 7.754 -0.676 RESID 143 (H): N 121.743 121.743 116.805 4.938 RESID 143 (H): HA 5.411 5.411 5.296 0.115 RESID 143 (H): C 170.614 170.614 173.674 -3.060 RESID 143 (H): CA 51.177 51.177 55.426 -4.249 RESID 143 (H): CB 33.980 33.980 34.173 -0.194 RESID 143 (H): H 8.044 8.044 8.160 -0.116 RESID 144 (D): N 118.538 118.538 119.667 -1.129 RESID 144 (D): HA 5.194 5.194 5.421 -0.227 RESID 144 (D): C 171.326 171.326 174.432 -3.106 RESID 144 (D): CA 50.729 50.729 53.534 -2.805 RESID 144 (D): CB 44.169 44.169 45.247 -1.078 RESID 144 (D): H 9.037 9.037 9.276 -0.239 RESID 145 (L): N 123.222 123.222 122.321 0.901 RESID 145 (L): HA 5.195 5.195 4.834 0.361 RESID 145 (L): C 172.097 172.097 175.499 -3.402 RESID 145 (L): CA 50.489 50.489 54.349 -3.860 RESID 145 (L): CB 42.073 42.073 44.120 -2.047 RESID 145 (L): H 9.211 9.211 9.095 0.116 RESID 146 (Y): N 124.523 124.523 122.952 1.571 RESID 146 (Y): HA 5.125 5.125 5.580 -0.455 RESID 146 (Y): C 172.960 172.960 174.547 -1.587 RESID 146 (Y): CA 54.224 54.224 56.218 -1.994 RESID 146 (Y): CB 39.521 39.521 41.888 -2.367 RESID 146 (Y): H 9.729 9.729 9.208 0.521 RESID 147 (Y): N 120.278 120.278 124.344 -4.066 RESID 147 (Y): HA 4.981 4.981 4.892 0.089 RESID 147 (Y): C 172.603 172.603 174.829 -2.226 RESID 147 (Y): CA 53.023 53.023 56.828 -3.805 RESID 147 (Y): CB 37.861 37.861 42.515 -4.654 RESID 147 (Y): H 8.847 8.847 9.113 -0.266 RESID 148 (N): N 127.571 127.571 126.461 1.110 RESID 148 (N): HA 3.931 3.931 4.073 -0.142 RESID 148 (N): C 171.666 171.666 174.732 -3.066 RESID 148 (N): CA 52.146 52.146 53.724 -1.578 RESID 148 (N): CB 33.744 33.744 37.742 -3.998 RESID 148 (N): H 9.240 9.240 8.904 0.336 RESID 149 (M): N 114.800 114.800 110.462 4.338 RESID 149 (M): HA 4.332 4.332 4.250 0.082 RESID 149 (M): C 172.569 172.569 175.205 -2.636 RESID 149 (M): CA 53.375 53.375 57.106 -3.731 RESID 149 (M): CB 29.579 29.579 31.291 -1.712 RESID 149 (M): H 8.435 8.435 8.204 0.231 RESID 150 (D): N 120.771 120.771 120.008 0.763 RESID 150 (D): HA 4.901 4.901 4.955 -0.054 RESID 150 (D): C 171.523 171.523 174.259 -2.736 RESID 150 (D): CA 50.774 50.774 52.568 -1.794 RESID 150 (D): CB 40.618 40.618 44.186 -3.568 RESID 150 (D): H 8.049 8.049 7.763 0.286 RESID 151 (I): N 122.426 122.426 121.198 1.228 RESID 151 (I): HA 3.432 3.432 3.912 -0.480 RESID 151 (I): C 173.911 173.911 175.951 -2.040 RESID 151 (I): CA 58.923 58.923 60.879 -1.956 RESID 151 (I): CB 36.323 36.323 38.245 -1.922 RESID 151 (I): H 8.167 8.167 8.174 -0.007 RESID 152 (L): N 130.060 130.060 129.368 0.692 RESID 152 (L): HA 4.347 4.347 4.386 -0.039 RESID 152 (L): C 171.941 171.941 175.889 -3.948 RESID 152 (L): CA 50.434 50.434 53.816 -3.381 RESID 152 (L): CB 39.131 39.131 41.721 -2.590 RESID 152 (L): H 8.879 8.879 8.452 0.427 RESID 153 (D): N 123.724 123.724 123.587 0.137 RESID 153 (D): HA 4.401 4.401 4.512 -0.111 RESID 153 (D): C 173.776 173.776 177.509 -3.733 RESID 153 (D): CA 51.498 51.498 53.880 -2.382 RESID 153 (D): CB 39.232 39.232 41.767 -2.535 RESID 153 (D): H 8.263 8.263 8.229 0.034 RESID 154 (S): N 118.520 118.520 123.542 -5.022 RESID 154 (S): HA 3.946 3.946 4.250 -0.304 RESID 154 (S): C 171.147 171.147 175.048 -3.901 RESID 154 (S): CA 57.414 57.414 60.659 -3.245 RESID 154 (S): CB 60.625 60.625 62.887 -2.262 RESID 154 (S): H 8.148 8.148 8.792 -0.644 RESID 155 (N): N 117.858 117.858 119.618 -1.760 RESID 155 (N): HA 4.669 4.669 4.743 -0.074 RESID 155 (N): C 173.214 173.214 174.984 -1.770 RESID 155 (N): CA 50.617 50.617 53.043 -2.426 RESID 155 (N): CB 36.386 36.386 39.625 -3.239 RESID 155 (N): H 8.447 8.447 8.256 0.191 RESID 156 (R): N 120.412 120.412 119.397 1.015 RESID 156 (R): HA 4.275 4.275 4.440 -0.165 RESID 156 (R): C 173.254 173.254 175.765 -2.511 RESID 156 (R): CA 54.165 54.165 56.278 -2.113 RESID 156 (R): CB 28.513 28.513 30.845 -2.332 RESID 156 (R): H 7.573 7.573 7.656 -0.083 RESID 157 (T): N 111.331 111.331 116.883 -5.552 RESID 157 (T): HA 4.299 4.299 4.449 -0.150 RESID 157 (T): C 171.802 171.802 174.798 -2.996 RESID 157 (T): CA 58.545 58.545 61.498 -2.953 RESID 157 (T): CB 66.406 66.406 68.523 -2.117 RESID 157 (T): H 8.074 8.074 8.438 -0.364 RESID 158 (Q): N 121.132 121.132 121.562 -0.430 RESID 158 (Q): HA 4.300 4.300 4.452 -0.152 RESID 158 (Q): C 171.791 171.791 175.242 -3.451 RESID 158 (Q): CA 54.040 54.040 55.907 -1.867 RESID 158 (Q): CB 28.518 28.518 29.961 -1.443 RESID 158 (Q): H 7.212 7.212 7.894 -0.682 RESID 159 (S): N 116.035 116.035 113.852 2.183 RESID 159 (S): HA 4.914 4.914 5.169 -0.255 RESID 159 (S): C 172.686 172.686 176.014 -3.328 RESID 159 (S): CA 53.828 53.828 56.573 -2.745 RESID 159 (S): CB 63.291 63.291 65.761 -2.470 RESID 159 (S): H 8.675 8.675 8.360 0.315 RESID 160 (L): N 117.232 117.232 121.197 -3.965 RESID 160 (L): HA 3.750 3.750 3.930 -0.180 RESID 160 (L): C 176.536 176.536 178.781 -2.245 RESID 160 (L): CA 55.384 55.384 57.758 -2.374 RESID 160 (L): CB 36.695 36.695 41.295 -4.600 RESID 160 (L): H 8.165 8.165 8.630 -0.465 RESID 161 (K): N 117.371 117.371 119.518 -2.147 RESID 161 (K): HA 3.996 3.996 3.966 0.030 RESID 161 (K): C 177.885 177.885 178.662 -0.777 RESID 161 (K): CA 56.215 56.215 58.823 -2.608 RESID 161 (K): CB 30.046 30.046 31.913 -1.867 RESID 161 (K): H 8.279 8.279 8.400 -0.121 RESID 162 (E): N 121.556 121.556 118.146 3.410 RESID 162 (E): HA 3.888 3.888 4.151 -0.263 RESID 162 (E): C 175.783 175.783 178.172 -2.389 RESID 162 (E): CA 56.189 56.189 58.329 -2.140 RESID 162 (E): CB 27.097 27.097 29.320 -2.223 RESID 162 (E): H 7.785 7.785 7.610 0.175 RESID 163 (L): N 118.309 118.309 117.854 0.455 RESID 163 (L): HA 4.077 4.077 4.436 -0.359 RESID 163 (L): C 174.035 174.035 177.526 -3.491 RESID 163 (L): CA 52.855 52.855 54.800 -1.945 RESID 163 (L): CB 39.739 39.739 42.277 -2.538 RESID 163 (L): H 7.761 7.761 7.466 0.295 RESID 164 (G): N 105.113 105.113 106.558 -1.445 RESID 164 (G): C 171.419 171.419 174.688 -3.269 RESID 164 (G): CA 42.400 42.400 45.396 -2.996 RESID 164 (G): H 7.541 7.541 7.489 0.052 RESID 165 (L): N 119.694 119.694 121.600 -1.906 RESID 165 (L): HA 4.099 4.099 4.451 -0.352 RESID 165 (L): C 173.046 173.046 176.192 -3.146 RESID 165 (L): CA 53.143 53.143 55.398 -2.255 RESID 165 (L): CB 39.851 39.851 42.558 -2.707 RESID 165 (L): H 7.092 7.092 7.454 -0.362 RESID 166 (K): N 120.238 120.238 119.446 0.792 RESID 166 (K): HA 4.479 4.479 4.797 -0.318 RESID 166 (K): C 172.130 172.130 176.836 -4.706 RESID 166 (K): CA 51.673 51.673 54.606 -2.933 RESID 166 (K): CB 32.767 32.767 34.776 -2.009 RESID 166 (K): H 8.762 8.762 8.896 -0.134 RESID 167 (T): N 112.584 112.584 114.000 -1.416 RESID 167 (T): HA 4.099 4.099 4.356 -0.257 RESID 167 (T): C 171.075 171.075 174.408 -3.333 RESID 167 (T): CA 61.596 61.596 63.594 -1.998 RESID 167 (T): CB 66.846 66.846 68.531 -1.685 RESID 167 (T): H 8.193 8.193 8.776 -0.583 RESID 168 (D): N 120.502 120.502 118.394 2.108 RESID 168 (D): HA 4.449 4.449 4.804 -0.355 RESID 168 (D): C 172.811 172.811 175.207 -2.396 RESID 168 (D): CA 53.643 53.643 53.706 -0.063 RESID 168 (D): CB 36.760 36.760 40.853 -4.093 RESID 168 (D): H 8.875 8.875 8.311 0.564 RESID 169 (D): N 121.364 121.364 121.428 -0.064 RESID 169 (D): HA 4.816 4.816 4.906 -0.090 RESID 169 (D): C 171.282 171.282 174.871 -3.589 RESID 169 (D): CA 52.436 52.436 54.298 -1.862 RESID 169 (D): CB 40.506 40.506 42.557 -2.051 RESID 169 (D): H 7.871 7.871 7.931 -0.060 RESID 170 (L): N 121.018 121.018 122.803 -1.785 RESID 170 (L): HA 5.205 5.205 5.284 -0.079 RESID 170 (L): C 173.496 173.496 175.549 -2.053 RESID 170 (L): CA 50.766 50.766 53.719 -2.953 RESID 170 (L): CB 42.906 42.906 44.628 -1.722 RESID 170 (L): H 8.097 8.097 8.464 -0.367 RESID 171 (L): N 124.862 124.862 125.807 -0.945 RESID 171 (L): HA 5.173 5.173 4.826 0.347 RESID 171 (L): C 172.309 172.309 175.294 -2.985 RESID 171 (L): CA 50.683 50.683 53.041 -2.358 RESID 171 (L): CB 42.003 42.003 44.660 -2.656 RESID 171 (L): H 8.832 8.832 9.176 -0.344 RESID 172 (L): N 120.993 120.993 122.500 -1.507 RESID 172 (L): HA 5.442 5.442 5.365 0.077 RESID 172 (L): C 173.470 173.470 176.283 -2.813 RESID 172 (L): CA 50.643 50.643 53.419 -2.776 RESID 172 (L): CB 42.887 42.887 44.726 -1.839 RESID 172 (L): H 8.749 8.749 8.631 0.118 RESID 173 (I): N 122.853 122.853 121.872 0.981 RESID 173 (I): HA 4.767 4.767 4.632 0.135 RESID 173 (I): C 172.167 172.167 174.873 -2.706 RESID 173 (I): CA 58.772 58.772 59.233 -0.461 RESID 173 (I): CB 37.255 37.255 37.252 0.003 RESID 173 (I): H 8.995 8.995 8.711 0.284 RESID 174 (R): N 123.857 123.857 127.705 -3.848 RESID 174 (R): HA 4.677 4.677 4.837 -0.160 RESID 174 (R): C 172.976 172.976 175.076 -2.100 RESID 174 (R): CA 51.432 51.432 53.358 -1.926 RESID 174 (R): CB 32.071 32.071 35.141 -3.070 RESID 174 (R): H 8.719 8.719 9.242 -0.523 RESID 175 (G): N 107.316 107.316 108.388 -1.072 RESID 175 (G): C 171.907 171.907 173.913 -2.006 RESID 175 (G): CA 42.856 42.856 44.326 -1.470 RESID 175 (G): H 8.819 8.819 8.562 0.257 RESID 176 (K): N 123.236 123.236 124.461 -1.225 RESID 176 (K): HA 4.186 4.186 4.371 -0.185 RESID 176 (K): C 174.264 174.264 177.056 -2.792 RESID 176 (K): CA 54.457 54.457 56.234 -1.777 RESID 176 (K): CB 30.881 30.881 33.716 -2.835 RESID 176 (K): H 7.892 7.892 8.172 -0.280 RESID 177 (I): N 123.107 123.107 120.999 2.108 RESID 177 (I): HA 4.125 4.125 4.117 0.008 RESID 177 (I): C 173.624 173.624 175.851 -2.227 RESID 177 (I): CA 58.457 58.457 61.698 -3.241 RESID 177 (I): CB 35.974 35.974 37.945 -1.971 RESID 177 (I): H 8.336 8.336 8.275 0.061 RESID 178 (S): N 119.794 119.794 122.240 -2.446 RESID 178 (S): HA 4.412 4.412 4.585 -0.173 RESID 178 (S): C 171.390 171.390 173.604 -2.214 RESID 178 (S): CA 55.133 55.133 57.778 -2.645 RESID 178 (S): CB 61.209 61.209 63.956 -2.747 RESID 178 (S): H 8.321 8.321 8.510 -0.189 RESID 179 (N): N 121.785 121.785 123.157 -1.372 RESID 179 (N): HA 4.739 4.739 4.980 -0.241 RESID 179 (N): C 171.591 171.591 175.426 -3.835 RESID 179 (N): CA 50.627 50.627 52.700 -2.074 RESID 179 (N): CB 36.475 36.475 39.563 -3.088 RESID 179 (N): H 8.434 8.434 8.569 -0.135 N HA C CA CB H RESID 97 (E): 4.137 -0.186 -2.842 -2.633 -2.540 0.149 RESID 98 (G): 2.361 ----- -3.681 -2.149 ----- -0.164 RESID 99 (R): 0.721 0.014 -1.441 -2.341 -0.132 -0.037 RESID 100 (H): 0.099 -0.272 -4.097 -2.991 -4.579 0.496 RESID 101 (M): 1.540 -0.223 -3.997 -2.621 -3.145 -0.124 RESID 102 (D): -0.204 -0.047 -2.158 -3.330 -2.531 -0.057 RESID 103 (L): -3.716 0.164 -2.962 -3.109 -0.984 0.424 RESID 104 (T): -2.782 -0.038 -3.782 -2.491 -2.534 -0.465 RESID 105 (I): -1.114 0.275 -2.929 -2.985 -1.987 0.645 RESID 106 (S): 0.241 -0.164 -2.145 -4.139 -5.078 -0.196 RESID 107 (N): 3.181 0.191 -3.001 -3.348 -3.593 -0.157 RESID 108 (E): -1.851 -0.087 -2.176 -3.172 -2.162 0.051 RESID 109 (L): -0.131 -0.152 -2.109 -2.259 -4.064 0.345 RESID 110 (T): -1.984 -0.086 -2.090 -3.790 -2.547 -0.731 RESID 111 (G): 1.335 ----- -3.129 -2.255 ----- 0.462 RESID 112 (E): -0.954 -0.038 -3.752 -2.808 -0.833 -0.267 RESID 113 (I): -1.252 0.330 -3.723 -2.254 -0.479 -0.096 RESID 114 (Y): 1.253 0.037 -4.919 -3.478 -1.669 0.369 RESID 115 (G): 1.902 ----- -3.663 -3.226 ----- -0.342 RESID 116 (P): ----- -0.024 -2.364 -2.991 -0.433 ----- RESID 117 (I): 2.968 -0.238 -3.961 -2.352 -3.170 0.875 RESID 118 (E): -0.030 0.356 -2.363 -3.599 -1.636 -0.291 RESID 119 (V): 0.209 0.031 -2.028 -3.681 -2.737 0.269 RESID 120 (S): -0.206 -0.904 -2.690 -1.085 -4.172 -0.618 RESID 121 (E): -0.643 -0.068 -5.009 -3.470 -2.839 -0.146 RESID 122 (D): -4.076 0.002 -2.850 -2.072 -2.565 0.115 RESID 123 (M): 1.856 -0.324 -2.673 -2.503 -1.941 -0.039 RESID 124 (A): 1.032 -0.407 -0.216 -2.208 -3.266 0.483 RESID 125 (L): 2.448 -0.268 -2.563 -2.586 -5.045 -0.415 RESID 126 (T): -3.183 -0.279 -1.707 -3.519 -2.333 -0.850 RESID 127 (D): -1.151 0.042 -2.310 -2.482 -2.231 -0.363 RESID 128 (L): 2.410 0.021 -2.682 -2.605 -4.115 -0.442 RESID 129 (I): 0.586 -0.564 -2.907 -3.845 -4.171 -0.007 RESID 130 (A): -2.122 0.187 -1.440 -2.539 -2.919 -0.417 RESID 131 (L): 2.345 0.102 -2.607 -2.117 -3.023 -0.402 RESID 132 (L): -0.492 -0.227 -1.203 -3.022 -3.491 0.072 RESID 133 (Q): 2.823 0.468 -3.692 -2.905 -1.687 0.303 RESID 134 (A): -0.178 -0.014 -1.249 -1.994 -2.485 0.076 RESID 135 (D): -4.360 0.161 -2.288 -2.787 -1.941 -0.246 RESID 136 (C): -3.314 -0.447 -3.732 -4.710 -1.909 -0.019 RESID 137 (G): -0.653 ----- -2.274 -1.974 ----- 0.140 RESID 138 (F): -0.897 0.277 -2.880 -1.171 -0.599 -0.612 RESID 139 (D): 4.546 0.075 -2.828 -3.359 -1.970 2.470 RESID 140 (K): -0.075 0.251 -2.800 -2.049 -1.580 1.055 RESID 141 (T): 1.413 -0.071 -2.954 -3.012 -2.679 0.245 RESID 142 (K): 0.147 -0.036 -2.746 -3.244 -1.166 -0.676 RESID 143 (H): 4.938 0.115 -3.060 -4.249 -0.194 -0.116 RESID 144 (D): -1.129 -0.227 -3.106 -2.805 -1.078 -0.239 RESID 145 (L): 0.901 0.361 -3.402 -3.860 -2.047 0.116 RESID 146 (Y): 1.571 -0.455 -1.587 -1.994 -2.367 0.521 RESID 147 (Y): -4.066 0.089 -2.226 -3.805 -4.654 -0.266 RESID 148 (N): 1.110 -0.142 -3.066 -1.578 -3.998 0.336 RESID 149 (M): 4.338 0.082 -2.636 -3.731 -1.712 0.231 RESID 150 (D): 0.763 -0.054 -2.736 -1.794 -3.568 0.286 RESID 151 (I): 1.228 -0.480 -2.040 -1.956 -1.922 -0.007 RESID 152 (L): 0.692 -0.039 -3.948 -3.381 -2.590 0.427 RESID 153 (D): 0.137 -0.111 -3.733 -2.382 -2.535 0.034 RESID 154 (S): -5.022 -0.304 -3.901 -3.245 -2.262 -0.644 RESID 155 (N): -1.760 -0.074 -1.770 -2.426 -3.239 0.191 RESID 156 (R): 1.015 -0.165 -2.511 -2.113 -2.332 -0.083 RESID 157 (T): -5.552 -0.150 -2.996 -2.953 -2.117 -0.364 RESID 158 (Q): -0.430 -0.152 -3.451 -1.867 -1.443 -0.682 RESID 159 (S): 2.183 -0.255 -3.328 -2.745 -2.470 0.315 RESID 160 (L): -3.965 -0.180 -2.245 -2.374 -4.600 -0.465 RESID 161 (K): -2.147 0.030 -0.777 -2.608 -1.867 -0.121 RESID 162 (E): 3.410 -0.263 -2.389 -2.140 -2.223 0.175 RESID 163 (L): 0.455 -0.359 -3.491 -1.945 -2.538 0.295 RESID 164 (G): -1.445 ----- -3.269 -2.996 ----- 0.052 RESID 165 (L): -1.906 -0.352 -3.146 -2.255 -2.707 -0.362 RESID 166 (K): 0.792 -0.318 -4.706 -2.933 -2.009 -0.134 RESID 167 (T): -1.416 -0.257 -3.333 -1.998 -1.685 -0.583 RESID 168 (D): 2.108 -0.355 -2.396 -0.063 -4.093 0.564 RESID 169 (D): -0.064 -0.090 -3.589 -1.862 -2.051 -0.060 RESID 170 (L): -1.785 -0.079 -2.053 -2.953 -1.722 -0.367 RESID 171 (L): -0.945 0.347 -2.985 -2.358 -2.656 -0.344 RESID 172 (L): -1.507 0.077 -2.813 -2.776 -1.839 0.118 RESID 173 (I): 0.981 0.135 -2.706 -0.461 0.003 0.284 RESID 174 (R): -3.848 -0.160 -2.100 -1.926 -3.070 -0.523 RESID 175 (G): -1.072 ----- -2.006 -1.470 ----- 0.257 RESID 176 (K): -1.225 -0.185 -2.792 -1.777 -2.835 -0.280 RESID 177 (I): 2.108 0.008 -2.227 -3.241 -1.971 0.061 RESID 178 (S): -2.446 -0.173 -2.214 -2.645 -2.747 -0.189 RESID 179 (N): -1.372 -0.241 -3.835 -2.074 -3.088 -0.135 DATA CS_STAT_INFO N RMS: 2.246 ppm Count: 83 Average Difference: 0.106 +/- 2.257 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 90 Average Difference: 0.072 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 2.921 ppm Count: 84 Average Difference: 2.790 +/- 0.870 ppm DATA CS_STAT_INFO CA RMS: 2.769 ppm Count: 84 Average Difference: 2.650 +/- 0.806 ppm DATA CS_STAT_INFO CB RMS: 2.688 ppm Count: 78 Average Difference: 2.444 +/- 1.127 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 83 Average Difference: 0.009 +/- 0.466 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 124.663 -1.294 RESID 96 (I): HA 4.028 4.028 4.207 -0.179 RESID 96 (I): C 173.090 173.090 175.116 -2.026 RESID 96 (I): CA 58.179 58.179 60.094 -1.915 RESID 96 (I): CB 35.986 35.986 37.502 -1.516 RESID 96 (I): H 7.966 7.966 8.249 -0.283 RESID 97 (E): N 125.407 125.407 125.320 0.087 RESID 97 (E): HA 4.223 4.223 4.551 -0.328 RESID 97 (E): C 173.962 173.962 177.016 -3.054 RESID 97 (E): CA 53.771 53.771 55.705 -1.934 RESID 97 (E): CB 27.694 27.694 32.551 -4.857 RESID 97 (E): H 8.445 8.445 8.580 -0.135 RESID 98 (G): N 110.529 110.529 110.775 -0.246 RESID 98 (G): C 171.069 171.069 175.201 -4.132 RESID 98 (G): CA 42.322 42.322 45.574 -3.252 RESID 98 (G): H 8.333 8.333 8.647 -0.314 RESID 99 (R): N 120.647 120.647 124.192 -3.545 RESID 99 (R): HA 4.193 4.193 4.316 -0.123 RESID 99 (R): C 173.490 173.490 175.653 -2.163 RESID 99 (R): CA 53.749 53.749 57.687 -3.938 RESID 99 (R): CB 27.949 27.949 30.991 -3.042 RESID 99 (R): H 8.388 8.388 8.398 -0.010 RESID 100 (H): N 120.797 120.797 116.115 4.682 RESID 100 (H): HA 5.215 5.215 5.368 -0.153 RESID 100 (H): C 170.919 170.919 173.868 -2.949 RESID 100 (H): CA 51.853 51.853 54.615 -2.762 RESID 100 (H): CB 28.876 28.876 33.270 -4.394 RESID 100 (H): H 8.427 8.427 7.513 0.914 RESID 101 (M): N 118.999 118.999 117.058 1.941 RESID 101 (M): HA 4.600 4.600 4.968 -0.368 RESID 101 (M): C 170.000 170.000 173.888 -3.888 RESID 101 (M): CA 51.785 51.785 54.016 -2.231 RESID 101 (M): CB 33.540 33.540 37.081 -3.541 RESID 101 (M): H 9.123 9.123 9.105 0.018 RESID 102 (D): N 122.054 122.054 122.021 0.033 RESID 102 (D): HA 5.491 5.491 5.449 0.042 RESID 102 (D): C 173.413 173.413 175.722 -2.309 RESID 102 (D): CA 50.320 50.320 53.482 -3.162 RESID 102 (D): CB 39.722 39.722 42.286 -2.564 RESID 102 (D): H 8.469 8.469 8.501 -0.032 RESID 103 (L): N 122.521 122.521 127.014 -4.493 RESID 103 (L): HA 5.046 5.046 4.690 0.356 RESID 103 (L): C 173.374 173.374 176.352 -2.978 RESID 103 (L): CA 50.607 50.607 53.840 -3.233 RESID 103 (L): CB 43.482 43.482 44.877 -1.395 RESID 103 (L): H 8.906 8.906 8.940 -0.034 RESID 104 (T): N 118.388 118.388 121.317 -2.929 RESID 104 (T): HA 4.742 4.742 4.825 -0.083 RESID 104 (T): C 169.447 169.447 173.420 -3.973 RESID 104 (T): CA 59.633 59.633 62.130 -2.497 RESID 104 (T): CB 67.582 67.582 70.073 -2.491 RESID 104 (T): H 8.252 8.252 8.239 0.013 RESID 105 (I): N 125.507 125.507 126.403 -0.896 RESID 105 (I): HA 5.101 5.101 4.887 0.214 RESID 105 (I): C 172.181 172.181 175.195 -3.014 RESID 105 (I): CA 55.943 55.943 59.034 -3.091 RESID 105 (I): CB 37.062 37.062 39.488 -2.426 RESID 105 (I): H 8.899 8.899 8.276 0.623 RESID 106 (S): N 121.089 121.089 120.930 0.159 RESID 106 (S): HA 5.069 5.069 5.134 -0.065 RESID 106 (S): C 170.721 170.721 173.089 -2.368 RESID 106 (S): CA 52.959 52.959 57.126 -4.167 RESID 106 (S): CB 61.679 61.679 66.732 -5.053 RESID 106 (S): H 9.002 9.002 9.210 -0.208 RESID 107 (N): N 125.868 125.868 124.168 1.700 RESID 107 (N): HA 4.979 4.979 4.971 0.009 RESID 107 (N): C 172.989 172.989 175.490 -2.501 RESID 107 (N): CA 49.736 49.736 52.164 -2.428 RESID 107 (N): CB 36.444 36.444 38.638 -2.194 RESID 107 (N): H 8.925 8.925 9.248 -0.323 RESID 108 (E): N 125.394 125.394 126.119 -0.725 RESID 108 (E): HA 4.056 4.056 4.077 -0.021 RESID 108 (E): C 175.116 175.116 177.257 -2.141 RESID 108 (E): CA 55.648 55.648 58.910 -3.262 RESID 108 (E): CB 27.700 27.700 29.408 -1.708 RESID 108 (E): H 8.812 8.812 8.333 0.479 RESID 109 (L): N 118.962 118.962 117.449 1.513 RESID 109 (L): HA 4.237 4.237 4.272 -0.035 RESID 109 (L): C 176.749 176.749 178.437 -1.688 RESID 109 (L): CA 54.582 54.582 56.577 -1.995 RESID 109 (L): CB 37.973 37.973 42.572 -4.599 RESID 109 (L): H 8.451 8.451 7.802 0.649 RESID 110 (T): N 106.273 106.273 107.047 -0.774 RESID 110 (T): HA 4.347 4.347 4.451 -0.104 RESID 110 (T): C 173.847 173.847 176.083 -2.236 RESID 110 (T): CA 58.381 58.381 61.833 -3.452 RESID 110 (T): CB 67.866 67.866 71.033 -3.167 RESID 110 (T): H 7.277 7.277 7.627 -0.350 RESID 111 (G): N 111.840 111.840 111.428 0.412 RESID 111 (G): C 171.299 171.299 174.341 -3.042 RESID 111 (G): CA 42.965 42.965 45.165 -2.200 RESID 111 (G): H 8.277 8.277 8.293 -0.016 RESID 112 (E): N 119.781 119.781 120.621 -0.840 RESID 112 (E): HA 4.164 4.164 4.265 -0.101 RESID 112 (E): C 171.995 171.995 175.617 -3.622 RESID 112 (E): CA 53.639 53.639 56.511 -2.872 RESID 112 (E): CB 29.521 29.521 30.550 -1.029 RESID 112 (E): H 7.529 7.529 7.869 -0.340 RESID 113 (I): N 122.444 122.444 123.000 -0.556 RESID 113 (I): HA 4.703 4.703 4.472 0.231 RESID 113 (I): C 172.266 172.266 175.876 -3.610 RESID 113 (I): CA 56.970 56.970 59.108 -2.138 RESID 113 (I): CB 37.026 37.026 37.987 -0.961 RESID 113 (I): H 8.171 8.171 8.289 -0.118 RESID 114 (Y): N 128.112 128.112 127.061 1.051 RESID 114 (Y): HA 4.770 4.770 4.710 0.060 RESID 114 (Y): C 171.658 171.658 176.637 -4.979 RESID 114 (Y): CA 53.773 53.773 57.695 -3.922 RESID 114 (Y): CB 38.812 38.812 40.754 -1.942 RESID 114 (Y): H 9.437 9.437 8.997 0.440 RESID 115 (G): N 110.310 110.310 108.326 1.984 RESID 115 (G): C 168.928 168.928 172.567 -3.639 RESID 115 (G): CA 40.748 40.748 43.822 -3.074 RESID 115 (G): H 8.382 8.382 8.740 -0.358 RESID 116 (P): HA 4.636 4.636 4.567 0.069 RESID 116 (P): C 173.928 173.928 176.267 -2.339 RESID 116 (P): CA 59.684 59.684 62.755 -3.071 RESID 116 (P): CB 31.606 31.606 31.943 -0.337 RESID 117 (I): N 123.634 123.634 121.274 2.360 RESID 117 (I): HA 4.341 4.341 4.571 -0.230 RESID 117 (I): C 171.195 171.195 175.081 -3.886 RESID 117 (I): CA 57.024 57.024 59.624 -2.600 RESID 117 (I): CB 37.275 37.275 40.075 -2.800 RESID 117 (I): H 9.534 9.534 8.898 0.636 RESID 118 (E): N 125.901 125.901 127.671 -1.770 RESID 118 (E): HA 5.016 5.016 4.646 0.370 RESID 118 (E): C 173.573 173.573 176.134 -2.561 RESID 118 (E): CA 52.809 52.809 56.301 -3.492 RESID 118 (E): CB 27.887 27.887 29.322 -1.435 RESID 118 (E): H 8.296 8.296 8.681 -0.385 RESID 119 (V): N 119.239 119.239 119.735 -0.496 RESID 119 (V): HA 4.615 4.615 4.601 0.014 RESID 119 (V): C 172.108 172.108 174.131 -2.023 RESID 119 (V): CA 55.743 55.743 59.022 -3.279 RESID 119 (V): CB 32.959 32.959 36.026 -3.067 RESID 119 (V): H 8.979 8.979 8.834 0.145 RESID 120 (S): N 114.845 114.845 114.557 0.288 RESID 120 (S): HA 4.383 4.383 5.305 -0.922 RESID 120 (S): C 173.572 173.572 176.307 -2.735 RESID 120 (S): CA 54.569 54.569 55.454 -0.885 RESID 120 (S): CB 61.278 61.278 65.366 -4.088 RESID 120 (S): H 8.171 8.171 8.687 -0.516 RESID 121 (E): N 124.493 124.493 124.579 -0.086 RESID 121 (E): HA 4.033 4.033 4.069 -0.036 RESID 121 (E): C 171.865 171.865 176.874 -5.009 RESID 121 (E): CA 55.546 55.546 59.016 -3.470 RESID 121 (E): CB 26.688 26.688 29.582 -2.894 RESID 121 (E): H 8.474 8.474 8.674 -0.200 RESID 122 (D): N 114.875 114.875 118.530 -3.655 RESID 122 (D): HA 4.643 4.643 4.643 0.000 RESID 122 (D): C 172.956 172.956 175.769 -2.813 RESID 122 (D): CA 51.240 51.240 53.358 -2.118 RESID 122 (D): CB 38.661 38.661 41.196 -2.535 RESID 122 (D): H 7.755 7.755 7.605 0.150 RESID 123 (M): N 122.256 122.256 120.181 2.075 RESID 123 (M): HA 3.990 3.990 4.357 -0.367 RESID 123 (M): C 172.097 172.097 174.831 -2.734 RESID 123 (M): CA 53.909 53.909 56.159 -2.250 RESID 123 (M): CB 31.724 31.724 33.825 -2.101 RESID 123 (M): H 7.401 7.401 7.368 0.033 RESID 124 (A): N 127.989 127.989 127.474 0.515 RESID 124 (A): HA 4.185 4.185 4.494 -0.309 RESID 124 (A): C 177.582 177.582 178.024 -0.442 RESID 124 (A): CA 49.111 49.111 51.345 -2.234 RESID 124 (A): CB 16.897 16.897 20.110 -3.213 RESID 124 (A): H 8.852 8.852 8.766 0.086 RESID 125 (L): N 124.744 124.744 123.600 1.144 RESID 125 (L): HA 3.810 3.810 4.041 -0.231 RESID 125 (L): C 175.807 175.807 178.358 -2.551 RESID 125 (L): CA 55.705 55.705 58.388 -2.683 RESID 125 (L): CB 37.002 37.002 41.689 -4.687 RESID 125 (L): H 8.624 8.624 8.971 -0.347 RESID 126 (T): N 107.639 107.639 110.200 -2.561 RESID 126 (T): HA 3.747 3.747 4.033 -0.286 RESID 126 (T): C 174.479 174.479 176.310 -1.831 RESID 126 (T): CA 62.482 62.482 65.549 -3.067 RESID 126 (T): CB 65.431 65.431 68.612 -3.181 RESID 126 (T): H 7.704 7.704 8.434 -0.730 RESID 127 (D): N 121.897 121.897 122.823 -0.926 RESID 127 (D): HA 4.600 4.600 4.539 0.061 RESID 127 (D): C 175.970 175.970 178.059 -2.089 RESID 127 (D): CA 54.281 54.281 56.743 -2.462 RESID 127 (D): CB 37.779 37.779 40.184 -2.405 RESID 127 (D): H 7.020 7.020 7.883 -0.863 RESID 128 (L): N 125.095 125.095 122.564 2.531 RESID 128 (L): HA 4.093 4.093 4.022 0.071 RESID 128 (L): C 175.625 175.625 178.109 -2.484 RESID 128 (L): CA 55.275 55.275 57.838 -2.563 RESID 128 (L): CB 37.801 37.801 41.825 -4.024 RESID 128 (L): H 7.775 7.775 8.199 -0.424 RESID 129 (I): N 119.087 119.087 118.486 0.601 RESID 129 (I): HA 3.171 3.171 3.454 -0.283 RESID 129 (I): C 174.699 174.699 177.531 -2.832 RESID 129 (I): CA 61.600 61.600 65.312 -3.712 RESID 129 (I): CB 33.160 33.160 37.289 -4.130 RESID 129 (I): H 8.506 8.506 7.991 0.515 RESID 130 (A): N 121.150 121.150 122.938 -1.788 RESID 130 (A): HA 4.229 4.229 4.045 0.184 RESID 130 (A): C 178.076 178.076 179.539 -1.463 RESID 130 (A): CA 52.675 52.675 55.196 -2.521 RESID 130 (A): CB 15.091 15.091 17.984 -2.893 RESID 130 (A): H 7.414 7.414 7.791 -0.377 RESID 131 (L): N 122.122 122.122 119.689 2.433 RESID 131 (L): HA 4.133 4.133 4.017 0.116 RESID 131 (L): C 175.953 175.953 178.492 -2.539 RESID 131 (L): CA 55.738 55.738 57.831 -2.092 RESID 131 (L): CB 39.175 39.175 42.148 -2.973 RESID 131 (L): H 7.411 7.411 7.657 -0.246 RESID 132 (L): N 118.373 118.373 118.659 -0.286 RESID 132 (L): HA 3.720 3.720 3.898 -0.178 RESID 132 (L): C 178.439 178.439 179.672 -1.233 RESID 132 (L): CA 54.750 54.750 57.602 -2.852 RESID 132 (L): CB 37.945 37.945 41.205 -3.260 RESID 132 (L): H 8.393 8.393 7.970 0.423 RESID 133 (Q): N 121.342 121.342 118.427 2.915 RESID 133 (Q): HA 4.671 4.671 4.507 0.164 RESID 133 (Q): C 174.767 174.767 178.364 -3.597 RESID 133 (Q): CA 55.942 55.942 58.628 -2.686 RESID 133 (Q): CB 26.894 26.894 28.793 -1.899 RESID 133 (Q): H 8.879 8.879 8.493 0.386 RESID 134 (A): N 121.096 121.096 121.147 -0.051 RESID 134 (A): HA 4.157 4.157 4.179 -0.022 RESID 134 (A): C 177.346 177.346 178.495 -1.149 RESID 134 (A): CA 52.093 52.093 54.038 -1.945 RESID 134 (A): CB 16.159 16.159 18.717 -2.558 RESID 134 (A): H 7.446 7.446 7.384 0.062 RESID 135 (D): N 114.176 114.176 117.563 -3.387 RESID 135 (D): HA 4.781 4.781 4.755 0.026 RESID 135 (D): C 175.627 175.627 177.657 -2.030 RESID 135 (D): CA 53.144 53.144 56.059 -2.915 RESID 135 (D): CB 40.130 40.130 42.601 -2.471 RESID 135 (D): H 8.422 8.422 8.491 -0.069 RESID 136 (C): N 114.632 114.632 117.197 -2.565 RESID 136 (C): HA 4.115 4.115 3.606 0.509 RESID 136 (C): C 171.829 171.829 175.601 -3.772 RESID 136 (C): CA 54.206 54.206 59.201 -4.995 RESID 136 (C): CB 26.851 26.851 27.026 -0.175 RESID 136 (C): H 7.675 7.675 7.965 -0.290 RESID 137 (G): N 106.852 106.852 107.689 -0.837 RESID 137 (G): C 171.901 171.901 174.383 -2.482 RESID 137 (G): CA 43.718 43.718 45.644 -1.926 RESID 137 (G): H 7.829 7.829 7.544 0.285 RESID 138 (F): N 120.603 120.603 121.125 -0.522 RESID 138 (F): HA 4.484 4.484 4.487 -0.003 RESID 138 (F): C 171.363 171.363 174.563 -3.200 RESID 138 (F): CA 55.646 55.646 59.071 -3.425 RESID 138 (F): CB 38.335 38.335 40.271 -1.936 RESID 138 (F): H 7.339 7.339 7.938 -0.599 RESID 139 (D): N 133.493 133.493 127.229 6.264 RESID 139 (D): HA 4.649 4.649 4.771 -0.122 RESID 139 (D): C 173.524 173.524 175.475 -1.951 RESID 139 (D): CA 49.009 49.009 53.455 -4.446 RESID 139 (D): CB 39.445 39.445 42.882 -3.437 RESID 139 (D): H 10.624 10.624 7.768 2.856 RESID 140 (K): N 124.540 124.540 124.554 -0.014 RESID 140 (K): HA 3.972 3.972 4.023 -0.051 RESID 140 (K): C 174.182 174.182 177.456 -3.274 RESID 140 (K): CA 55.738 55.738 58.766 -3.027 RESID 140 (K): CB 29.829 29.829 32.476 -2.647 RESID 140 (K): H 8.858 8.858 8.006 0.852 RESID 141 (T): N 109.766 109.766 108.728 1.038 RESID 141 (T): HA 4.200 4.200 4.234 -0.034 RESID 141 (T): C 172.694 172.694 175.297 -2.603 RESID 141 (T): CA 60.690 60.690 64.192 -3.502 RESID 141 (T): CB 66.700 66.700 69.037 -2.337 RESID 141 (T): H 8.477 8.477 7.969 0.508 RESID 142 (K): N 118.834 118.834 117.964 0.870 RESID 142 (K): HA 4.293 4.293 4.459 -0.166 RESID 142 (K): C 173.009 173.009 175.783 -2.774 RESID 142 (K): CA 53.557 53.557 57.021 -3.464 RESID 142 (K): CB 33.173 33.173 34.226 -1.053 RESID 142 (K): H 7.078 7.078 7.189 -0.111 RESID 143 (H): N 121.743 121.743 116.772 4.971 RESID 143 (H): HA 5.411 5.411 4.869 0.542 RESID 143 (H): C 170.614 170.614 173.461 -2.847 RESID 143 (H): CA 51.177 51.177 54.775 -3.598 RESID 143 (H): CB 33.980 33.980 33.655 0.325 RESID 143 (H): H 8.044 8.044 8.065 -0.021 RESID 144 (D): N 118.538 118.538 119.485 -0.947 RESID 144 (D): HA 5.194 5.194 5.339 -0.145 RESID 144 (D): C 171.326 171.326 174.377 -3.051 RESID 144 (D): CA 50.729 50.729 53.124 -2.395 RESID 144 (D): CB 44.169 44.169 45.200 -1.031 RESID 144 (D): H 9.037 9.037 8.990 0.047 RESID 145 (L): N 123.222 123.222 124.018 -0.796 RESID 145 (L): HA 5.195 5.195 5.090 0.105 RESID 145 (L): C 172.097 172.097 174.877 -2.780 RESID 145 (L): CA 50.489 50.489 54.045 -3.556 RESID 145 (L): CB 42.073 42.073 44.203 -2.130 RESID 145 (L): H 9.211 9.211 9.003 0.208 RESID 146 (Y): N 124.523 124.523 126.212 -1.689 RESID 146 (Y): HA 5.125 5.125 5.610 -0.485 RESID 146 (Y): C 172.960 172.960 174.716 -1.756 RESID 146 (Y): CA 54.224 54.224 56.223 -1.999 RESID 146 (Y): CB 39.521 39.521 41.519 -1.998 RESID 146 (Y): H 9.729 9.729 9.367 0.362 RESID 147 (Y): N 120.278 120.278 123.106 -2.828 RESID 147 (Y): HA 4.981 4.981 4.963 0.018 RESID 147 (Y): C 172.603 172.603 174.774 -2.171 RESID 147 (Y): CA 53.023 53.023 56.383 -3.360 RESID 147 (Y): CB 37.861 37.861 42.468 -4.606 RESID 147 (Y): H 8.847 8.847 9.272 -0.425 RESID 148 (N): N 127.571 127.571 128.048 -0.477 RESID 148 (N): HA 3.931 3.931 4.054 -0.123 RESID 148 (N): C 171.666 171.666 174.711 -3.045 RESID 148 (N): CA 52.146 52.146 53.663 -1.517 RESID 148 (N): CB 33.744 33.744 37.509 -3.765 RESID 148 (N): H 9.240 9.240 9.103 0.137 RESID 149 (M): N 114.800 114.800 109.919 4.881 RESID 149 (M): HA 4.332 4.332 4.230 0.102 RESID 149 (M): C 172.569 172.569 174.982 -2.413 RESID 149 (M): CA 53.375 53.375 57.131 -3.756 RESID 149 (M): CB 29.579 29.579 31.311 -1.732 RESID 149 (M): H 8.435 8.435 8.230 0.205 RESID 150 (D): N 120.771 120.771 119.702 1.069 RESID 150 (D): HA 4.901 4.901 4.980 -0.079 RESID 150 (D): C 171.523 171.523 174.156 -2.633 RESID 150 (D): CA 50.774 50.774 52.683 -1.909 RESID 150 (D): CB 40.618 40.618 44.533 -3.915 RESID 150 (D): H 8.049 8.049 7.771 0.278 RESID 151 (I): N 122.426 122.426 120.579 1.847 RESID 151 (I): HA 3.432 3.432 3.928 -0.496 RESID 151 (I): C 173.911 173.911 175.821 -1.910 RESID 151 (I): CA 58.923 58.923 60.842 -1.919 RESID 151 (I): CB 36.323 36.323 38.301 -1.978 RESID 151 (I): H 8.167 8.167 8.157 0.010 RESID 152 (L): N 130.060 130.060 129.452 0.608 RESID 152 (L): HA 4.347 4.347 4.392 -0.045 RESID 152 (L): C 171.941 171.941 175.846 -3.905 RESID 152 (L): CA 50.434 50.434 53.814 -3.380 RESID 152 (L): CB 39.131 39.131 41.979 -2.848 RESID 152 (L): H 8.879 8.879 8.654 0.225 RESID 153 (D): N 123.724 123.724 124.489 -0.765 RESID 153 (D): HA 4.401 4.401 4.578 -0.177 RESID 153 (D): C 173.776 173.776 177.545 -3.769 RESID 153 (D): CA 51.498 51.498 54.185 -2.687 RESID 153 (D): CB 39.232 39.232 42.449 -3.217 RESID 153 (D): H 8.263 8.263 8.391 -0.128 RESID 154 (S): N 118.520 118.520 122.451 -3.931 RESID 154 (S): HA 3.946 3.946 4.286 -0.340 RESID 154 (S): C 171.147 171.147 175.259 -4.112 RESID 154 (S): CA 57.414 57.414 60.307 -2.893 RESID 154 (S): CB 60.625 60.625 62.812 -2.187 RESID 154 (S): H 8.148 8.148 8.795 -0.647 RESID 155 (N): N 117.858 117.858 119.778 -1.920 RESID 155 (N): HA 4.669 4.669 4.814 -0.145 RESID 155 (N): C 173.214 173.214 174.616 -1.402 RESID 155 (N): CA 50.617 50.617 52.939 -2.322 RESID 155 (N): CB 36.386 36.386 39.519 -3.133 RESID 155 (N): H 8.447 8.447 8.681 -0.235 RESID 156 (R): N 120.412 120.412 120.997 -0.585 RESID 156 (R): HA 4.275 4.275 4.291 -0.016 RESID 156 (R): C 173.254 173.254 176.445 -3.191 RESID 156 (R): CA 54.165 54.165 57.059 -2.894 RESID 156 (R): CB 28.513 28.513 30.125 -1.612 RESID 156 (R): H 7.573 7.573 7.610 -0.037 RESID 157 (T): N 111.331 111.331 119.498 -8.167 RESID 157 (T): HA 4.299 4.299 4.404 -0.105 RESID 157 (T): C 171.802 171.802 174.270 -2.468 RESID 157 (T): CA 58.545 58.545 61.935 -3.390 RESID 157 (T): CB 66.406 66.406 68.224 -1.818 RESID 157 (T): H 8.074 8.074 8.545 -0.471 RESID 158 (Q): N 121.132 121.132 120.145 0.987 RESID 158 (Q): HA 4.300 4.300 4.440 -0.140 RESID 158 (Q): C 171.791 171.791 175.572 -3.781 RESID 158 (Q): CA 54.040 54.040 56.014 -1.974 RESID 158 (Q): CB 28.518 28.518 30.483 -1.965 RESID 158 (Q): H 7.212 7.212 7.214 -0.002 RESID 159 (S): N 116.035 116.035 114.529 1.506 RESID 159 (S): HA 4.914 4.914 4.975 -0.061 RESID 159 (S): C 172.686 172.686 175.866 -3.180 RESID 159 (S): CA 53.828 53.828 57.406 -3.578 RESID 159 (S): CB 63.291 63.291 64.543 -1.252 RESID 159 (S): H 8.675 8.675 9.026 -0.351 RESID 160 (L): N 117.232 117.232 123.078 -5.846 RESID 160 (L): HA 3.750 3.750 3.836 -0.086 RESID 160 (L): C 176.536 176.536 178.434 -1.898 RESID 160 (L): CA 55.384 55.384 57.938 -2.554 RESID 160 (L): CB 36.695 36.695 41.279 -4.584 RESID 160 (L): H 8.165 8.165 8.668 -0.503 RESID 161 (K): N 117.371 117.371 119.535 -2.164 RESID 161 (K): HA 3.996 3.996 3.950 0.046 RESID 161 (K): C 177.885 177.885 178.590 -0.705 RESID 161 (K): CA 56.215 56.215 58.854 -2.639 RESID 161 (K): CB 30.046 30.046 31.969 -1.923 RESID 161 (K): H 8.279 8.279 8.111 0.168 RESID 162 (E): N 121.556 121.556 118.525 3.031 RESID 162 (E): HA 3.888 3.888 4.124 -0.236 RESID 162 (E): C 175.783 175.783 178.211 -2.428 RESID 162 (E): CA 56.189 56.189 58.386 -2.197 RESID 162 (E): CB 27.097 27.097 29.492 -2.395 RESID 162 (E): H 7.785 7.785 7.624 0.161 RESID 163 (L): N 118.309 118.309 117.209 1.100 RESID 163 (L): HA 4.077 4.077 4.409 -0.332 RESID 163 (L): C 174.035 174.035 177.508 -3.473 RESID 163 (L): CA 52.855 52.855 54.934 -2.079 RESID 163 (L): CB 39.739 39.739 42.109 -2.370 RESID 163 (L): H 7.761 7.761 7.424 0.337 RESID 164 (G): N 105.113 105.113 105.895 -0.782 RESID 164 (G): C 171.419 171.419 174.194 -2.775 RESID 164 (G): CA 42.400 42.400 45.471 -3.071 RESID 164 (G): H 7.541 7.541 7.508 0.033 RESID 165 (L): N 119.694 119.694 117.194 2.500 RESID 165 (L): HA 4.099 4.099 4.636 -0.537 RESID 165 (L): C 173.046 173.046 174.899 -1.853 RESID 165 (L): CA 53.143 53.143 54.776 -1.633 RESID 165 (L): CB 39.851 39.851 43.049 -3.198 RESID 165 (L): H 7.092 7.092 7.085 0.007 RESID 166 (K): N 120.238 120.238 114.431 5.807 RESID 166 (K): HA 4.479 4.479 4.597 -0.118 RESID 166 (K): C 172.130 172.130 177.316 -5.186 RESID 166 (K): CA 51.673 51.673 55.106 -3.433 RESID 166 (K): CB 32.767 32.767 33.822 -1.055 RESID 166 (K): H 8.762 8.762 7.913 0.849 RESID 167 (T): N 112.584 112.584 113.788 -1.204 RESID 167 (T): HA 4.099 4.099 4.360 -0.261 RESID 167 (T): C 171.075 171.075 174.653 -3.578 RESID 167 (T): CA 61.596 61.596 63.740 -2.144 RESID 167 (T): CB 66.846 66.846 68.596 -1.750 RESID 167 (T): H 8.193 8.193 8.592 -0.399 RESID 168 (D): N 120.502 120.502 117.920 2.582 RESID 168 (D): HA 4.449 4.449 4.735 -0.286 RESID 168 (D): C 172.811 172.811 175.106 -2.295 RESID 168 (D): CA 53.643 53.643 54.161 -0.518 RESID 168 (D): CB 36.760 36.760 40.839 -4.079 RESID 168 (D): H 8.875 8.875 8.325 0.550 RESID 169 (D): N 121.364 121.364 121.488 -0.124 RESID 169 (D): HA 4.816 4.816 4.786 0.030 RESID 169 (D): C 171.282 171.282 174.864 -3.582 RESID 169 (D): CA 52.436 52.436 54.444 -2.008 RESID 169 (D): CB 40.506 40.506 42.743 -2.237 RESID 169 (D): H 7.871 7.871 7.839 0.032 RESID 170 (L): N 121.018 121.018 122.456 -1.438 RESID 170 (L): HA 5.205 5.205 5.105 0.100 RESID 170 (L): C 173.496 173.496 175.170 -1.674 RESID 170 (L): CA 50.766 50.766 53.836 -3.070 RESID 170 (L): CB 42.906 42.906 45.093 -2.187 RESID 170 (L): H 8.097 8.097 8.281 -0.184 RESID 171 (L): N 124.862 124.862 125.166 -0.304 RESID 171 (L): HA 5.173 5.173 4.980 0.193 RESID 171 (L): C 172.309 172.309 175.434 -3.125 RESID 171 (L): CA 50.683 50.683 52.970 -2.287 RESID 171 (L): CB 42.003 42.003 44.256 -2.253 RESID 171 (L): H 8.832 8.832 8.980 -0.148 RESID 172 (L): N 120.993 120.993 122.547 -1.554 RESID 172 (L): HA 5.442 5.442 5.318 0.124 RESID 172 (L): C 173.470 173.470 176.286 -2.816 RESID 172 (L): CA 50.643 50.643 53.453 -2.810 RESID 172 (L): CB 42.887 42.887 44.913 -2.026 RESID 172 (L): H 8.749 8.749 8.568 0.181 RESID 173 (I): N 122.853 122.853 122.556 0.297 RESID 173 (I): HA 4.767 4.767 4.825 -0.058 RESID 173 (I): C 172.167 172.167 175.061 -2.894 RESID 173 (I): CA 58.772 58.772 59.625 -0.853 RESID 173 (I): CB 37.255 37.255 37.142 0.113 RESID 173 (I): H 8.995 8.995 8.856 0.139 RESID 174 (R): N 123.857 123.857 127.673 -3.816 RESID 174 (R): HA 4.677 4.677 4.696 -0.019 RESID 174 (R): C 172.976 172.976 174.786 -1.810 RESID 174 (R): CA 51.432 51.432 54.099 -2.667 RESID 174 (R): CB 32.071 32.071 34.590 -2.519 RESID 174 (R): H 8.719 8.719 9.255 -0.536 RESID 175 (G): N 107.316 107.316 107.817 -0.501 RESID 175 (G): C 171.907 171.907 173.131 -1.224 RESID 175 (G): CA 42.856 42.856 44.327 -1.471 RESID 175 (G): H 8.819 8.819 8.494 0.325 RESID 176 (K): N 123.236 123.236 123.400 -0.164 RESID 176 (K): HA 4.186 4.186 4.784 -0.598 RESID 176 (K): C 174.264 174.264 175.337 -1.073 RESID 176 (K): CA 54.457 54.457 55.066 -0.609 RESID 176 (K): CB 30.881 30.881 34.728 -3.847 RESID 176 (K): H 7.892 7.892 8.674 -0.782 RESID 177 (I): N 123.107 123.107 122.148 0.959 RESID 177 (I): HA 4.125 4.125 4.444 -0.319 RESID 177 (I): C 173.624 173.624 175.112 -1.488 RESID 177 (I): CA 58.457 58.457 60.565 -2.108 RESID 177 (I): CB 35.974 35.974 36.269 -0.295 RESID 177 (I): H 8.336 8.336 8.513 -0.177 RESID 178 (S): N 119.794 119.794 121.168 -1.374 RESID 178 (S): HA 4.412 4.412 4.706 -0.294 RESID 178 (S): C 171.390 171.390 172.943 -1.553 RESID 178 (S): CA 55.133 55.133 57.490 -2.357 RESID 178 (S): CB 61.209 61.209 64.162 -2.953 RESID 178 (S): H 8.321 8.321 8.335 -0.014 RESID 179 (N): N 121.785 121.785 120.565 1.220 RESID 179 (N): HA 4.739 4.739 5.048 -0.309 RESID 179 (N): C 171.591 171.591 174.990 -3.399 RESID 179 (N): CA 50.627 50.627 52.597 -1.970 RESID 179 (N): CB 36.475 36.475 39.646 -3.171 RESID 179 (N): H 8.434 8.434 8.470 -0.036 N HA C CA CB H RESID 97 (E): 0.087 -0.328 -3.054 -1.934 -4.857 -0.135 RESID 98 (G): -0.246 ----- -4.132 -3.252 ----- -0.314 RESID 99 (R): -3.545 -0.123 -2.163 -3.938 -3.042 -0.010 RESID 100 (H): 4.682 -0.153 -2.949 -2.762 -4.394 0.914 RESID 101 (M): 1.941 -0.368 -3.888 -2.231 -3.541 0.018 RESID 102 (D): 0.033 0.042 -2.309 -3.162 -2.564 -0.032 RESID 103 (L): -4.493 0.356 -2.978 -3.233 -1.395 -0.034 RESID 104 (T): -2.929 -0.083 -3.973 -2.497 -2.491 0.013 RESID 105 (I): -0.896 0.214 -3.014 -3.091 -2.426 0.623 RESID 106 (S): 0.159 -0.065 -2.368 -4.167 -5.053 -0.208 RESID 107 (N): 1.700 0.009 -2.501 -2.428 -2.194 -0.323 RESID 108 (E): -0.725 -0.021 -2.141 -3.262 -1.708 0.479 RESID 109 (L): 1.513 -0.035 -1.688 -1.995 -4.599 0.649 RESID 110 (T): -0.774 -0.104 -2.236 -3.452 -3.167 -0.350 RESID 111 (G): 0.412 ----- -3.042 -2.200 ----- -0.016 RESID 112 (E): -0.840 -0.101 -3.622 -2.872 -1.029 -0.340 RESID 113 (I): -0.556 0.231 -3.610 -2.138 -0.961 -0.118 RESID 114 (Y): 1.051 0.060 -4.979 -3.922 -1.942 0.440 RESID 115 (G): 1.984 ----- -3.639 -3.074 ----- -0.358 RESID 116 (P): ----- 0.069 -2.339 -3.071 -0.337 ----- RESID 117 (I): 2.360 -0.230 -3.886 -2.600 -2.800 0.636 RESID 118 (E): -1.770 0.370 -2.561 -3.492 -1.435 -0.385 RESID 119 (V): -0.496 0.014 -2.023 -3.279 -3.067 0.145 RESID 120 (S): 0.288 -0.922 -2.735 -0.885 -4.088 -0.516 RESID 121 (E): -0.086 -0.036 -5.009 -3.470 -2.894 -0.200 RESID 122 (D): -3.655 0.000 -2.813 -2.118 -2.535 0.150 RESID 123 (M): 2.075 -0.367 -2.734 -2.250 -2.101 0.033 RESID 124 (A): 0.515 -0.309 -0.442 -2.234 -3.213 0.086 RESID 125 (L): 1.144 -0.231 -2.551 -2.683 -4.687 -0.347 RESID 126 (T): -2.561 -0.286 -1.831 -3.067 -3.181 -0.730 RESID 127 (D): -0.926 0.061 -2.089 -2.462 -2.405 -0.863 RESID 128 (L): 2.531 0.071 -2.484 -2.563 -4.024 -0.424 RESID 129 (I): 0.601 -0.283 -2.832 -3.712 -4.130 0.515 RESID 130 (A): -1.788 0.184 -1.463 -2.521 -2.893 -0.377 RESID 131 (L): 2.433 0.116 -2.539 -2.092 -2.973 -0.246 RESID 132 (L): -0.286 -0.178 -1.233 -2.852 -3.260 0.423 RESID 133 (Q): 2.915 0.164 -3.597 -2.686 -1.899 0.386 RESID 134 (A): -0.051 -0.022 -1.149 -1.945 -2.558 0.062 RESID 135 (D): -3.387 0.026 -2.030 -2.915 -2.471 -0.069 RESID 136 (C): -2.565 0.509 -3.772 -4.995 -0.175 -0.290 RESID 137 (G): -0.837 ----- -2.482 -1.926 ----- 0.285 RESID 138 (F): -0.522 -0.003 -3.200 -3.425 -1.936 -0.599 RESID 139 (D): 6.264 -0.122 -1.951 -4.446 -3.437 2.856 RESID 140 (K): -0.014 -0.051 -3.274 -3.027 -2.647 0.852 RESID 141 (T): 1.038 -0.034 -2.603 -3.502 -2.337 0.508 RESID 142 (K): 0.870 -0.166 -2.774 -3.464 -1.053 -0.111 RESID 143 (H): 4.971 0.542 -2.847 -3.598 0.325 -0.021 RESID 144 (D): -0.947 -0.145 -3.051 -2.395 -1.031 0.047 RESID 145 (L): -0.796 0.105 -2.780 -3.556 -2.130 0.208 RESID 146 (Y): -1.689 -0.485 -1.756 -1.999 -1.998 0.362 RESID 147 (Y): -2.828 0.018 -2.171 -3.360 -4.606 -0.425 RESID 148 (N): -0.477 -0.123 -3.045 -1.517 -3.765 0.137 RESID 149 (M): 4.881 0.102 -2.413 -3.756 -1.732 0.205 RESID 150 (D): 1.069 -0.079 -2.633 -1.909 -3.915 0.278 RESID 151 (I): 1.847 -0.496 -1.910 -1.919 -1.978 0.010 RESID 152 (L): 0.608 -0.045 -3.905 -3.380 -2.848 0.225 RESID 153 (D): -0.765 -0.177 -3.769 -2.687 -3.217 -0.128 RESID 154 (S): -3.931 -0.340 -4.112 -2.893 -2.187 -0.647 RESID 155 (N): -1.920 -0.145 -1.402 -2.322 -3.133 -0.235 RESID 156 (R): -0.585 -0.016 -3.191 -2.894 -1.612 -0.037 RESID 157 (T): -8.167 -0.105 -2.468 -3.390 -1.818 -0.471 RESID 158 (Q): 0.987 -0.140 -3.781 -1.974 -1.965 -0.002 RESID 159 (S): 1.506 -0.061 -3.180 -3.578 -1.252 -0.351 RESID 160 (L): -5.846 -0.086 -1.898 -2.554 -4.584 -0.503 RESID 161 (K): -2.164 0.046 -0.705 -2.639 -1.923 0.168 RESID 162 (E): 3.031 -0.236 -2.428 -2.197 -2.395 0.161 RESID 163 (L): 1.100 -0.332 -3.473 -2.079 -2.370 0.337 RESID 164 (G): -0.782 ----- -2.775 -3.071 ----- 0.033 RESID 165 (L): 2.500 -0.537 -1.853 -1.633 -3.198 0.007 RESID 166 (K): 5.807 -0.118 -5.186 -3.433 -1.055 0.849 RESID 167 (T): -1.204 -0.261 -3.578 -2.144 -1.750 -0.399 RESID 168 (D): 2.582 -0.286 -2.295 -0.518 -4.079 0.550 RESID 169 (D): -0.124 0.030 -3.582 -2.008 -2.237 0.032 RESID 170 (L): -1.438 0.100 -1.674 -3.070 -2.187 -0.184 RESID 171 (L): -0.304 0.193 -3.125 -2.287 -2.253 -0.148 RESID 172 (L): -1.554 0.124 -2.816 -2.810 -2.026 0.181 RESID 173 (I): 0.297 -0.058 -2.894 -0.853 0.113 0.139 RESID 174 (R): -3.816 -0.019 -1.810 -2.667 -2.519 -0.536 RESID 175 (G): -0.501 ----- -1.224 -1.471 ----- 0.325 RESID 176 (K): -0.164 -0.598 -1.073 -0.609 -3.847 -0.782 RESID 177 (I): 0.959 -0.319 -1.488 -2.108 -0.295 -0.177 RESID 178 (S): -1.374 -0.294 -1.553 -2.357 -2.953 -0.014 RESID 179 (N): 1.220 -0.309 -3.399 -1.970 -3.171 -0.036 DATA CS_STAT_INFO N RMS: 2.405 ppm Count: 83 Average Difference: 0.080 +/- 2.419 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 90 Average Difference: 0.069 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 2.848 ppm Count: 84 Average Difference: 2.690 +/- 0.941 ppm DATA CS_STAT_INFO CA RMS: 2.798 ppm Count: 84 Average Difference: 2.676 +/- 0.821 ppm DATA CS_STAT_INFO CB RMS: 2.787 ppm Count: 78 Average Difference: 2.526 +/- 1.185 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 83 Average Difference: -0.019 +/- 0.492 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 120.437 2.932 RESID 96 (I): HA 4.028 4.028 3.792 0.236 RESID 96 (I): C 173.090 173.090 176.229 -3.139 RESID 96 (I): CA 58.179 58.179 62.030 -3.851 RESID 96 (I): CB 35.986 35.986 36.426 -0.440 RESID 96 (I): H 7.966 7.966 8.552 -0.586 RESID 97 (E): N 125.407 125.407 121.372 4.035 RESID 97 (E): HA 4.223 4.223 4.112 0.111 RESID 97 (E): C 173.962 173.962 177.628 -3.666 RESID 97 (E): CA 53.771 53.771 57.553 -3.781 RESID 97 (E): CB 27.694 27.694 30.173 -2.479 RESID 97 (E): H 8.445 8.445 8.748 -0.303 RESID 98 (G): N 110.529 110.529 107.412 3.117 RESID 98 (G): C 171.069 171.069 174.953 -3.884 RESID 98 (G): CA 42.322 42.322 45.712 -3.390 RESID 98 (G): H 8.333 8.333 8.680 -0.347 RESID 99 (R): N 120.647 120.647 119.176 1.471 RESID 99 (R): HA 4.193 4.193 4.235 -0.042 RESID 99 (R): C 173.490 173.490 175.217 -1.727 RESID 99 (R): CA 53.749 53.749 56.697 -2.948 RESID 99 (R): CB 27.949 27.949 30.531 -2.582 RESID 99 (R): H 8.388 8.388 8.326 0.062 RESID 100 (H): N 120.797 120.797 114.359 6.438 RESID 100 (H): HA 5.215 5.215 5.293 -0.078 RESID 100 (H): C 170.919 170.919 173.655 -2.736 RESID 100 (H): CA 51.853 51.853 53.683 -1.830 RESID 100 (H): CB 28.876 28.876 33.987 -5.111 RESID 100 (H): H 8.427 8.427 7.573 0.854 RESID 101 (M): N 118.999 118.999 116.245 2.754 RESID 101 (M): HA 4.600 4.600 4.901 -0.301 RESID 101 (M): C 170.000 170.000 174.324 -4.324 RESID 101 (M): CA 51.785 51.785 54.207 -2.422 RESID 101 (M): CB 33.540 33.540 35.876 -2.336 RESID 101 (M): H 9.123 9.123 9.201 -0.078 RESID 102 (D): N 122.054 122.054 123.067 -1.013 RESID 102 (D): HA 5.491 5.491 5.251 0.240 RESID 102 (D): C 173.413 173.413 175.485 -2.072 RESID 102 (D): CA 50.320 50.320 54.729 -4.409 RESID 102 (D): CB 39.722 39.722 41.967 -2.245 RESID 102 (D): H 8.469 8.469 8.581 -0.112 RESID 103 (L): N 122.521 122.521 127.320 -4.799 RESID 103 (L): HA 5.046 5.046 4.841 0.205 RESID 103 (L): C 173.374 173.374 176.347 -2.973 RESID 103 (L): CA 50.607 50.607 53.795 -3.188 RESID 103 (L): CB 43.482 43.482 44.381 -0.899 RESID 103 (L): H 8.906 8.906 8.573 0.333 RESID 104 (T): N 118.388 118.388 121.706 -3.318 RESID 104 (T): HA 4.742 4.742 4.762 -0.020 RESID 104 (T): C 169.447 169.447 173.451 -4.004 RESID 104 (T): CA 59.633 59.633 62.409 -2.776 RESID 104 (T): CB 67.582 67.582 69.774 -2.192 RESID 104 (T): H 8.252 8.252 8.507 -0.255 RESID 105 (I): N 125.507 125.507 127.066 -1.559 RESID 105 (I): HA 5.101 5.101 4.888 0.213 RESID 105 (I): C 172.181 172.181 175.228 -3.047 RESID 105 (I): CA 55.943 55.943 59.039 -3.096 RESID 105 (I): CB 37.062 37.062 39.297 -2.235 RESID 105 (I): H 8.899 8.899 8.160 0.739 RESID 106 (S): N 121.089 121.089 120.864 0.225 RESID 106 (S): HA 5.069 5.069 5.137 -0.068 RESID 106 (S): C 170.721 170.721 173.038 -2.317 RESID 106 (S): CA 52.959 52.959 57.096 -4.138 RESID 106 (S): CB 61.679 61.679 66.925 -5.246 RESID 106 (S): H 9.002 9.002 9.150 -0.148 RESID 107 (N): N 125.868 125.868 123.899 1.969 RESID 107 (N): HA 4.979 4.979 5.009 -0.030 RESID 107 (N): C 172.989 172.989 175.644 -2.655 RESID 107 (N): CA 49.736 49.736 52.462 -2.726 RESID 107 (N): CB 36.444 36.444 38.751 -2.307 RESID 107 (N): H 8.925 8.925 9.204 -0.279 RESID 108 (E): N 125.394 125.394 126.036 -0.642 RESID 108 (E): HA 4.056 4.056 4.120 -0.064 RESID 108 (E): C 175.116 175.116 177.176 -2.060 RESID 108 (E): CA 55.648 55.648 59.050 -3.402 RESID 108 (E): CB 27.700 27.700 29.447 -1.747 RESID 108 (E): H 8.812 8.812 8.394 0.418 RESID 109 (L): N 118.962 118.962 118.981 -0.019 RESID 109 (L): HA 4.237 4.237 4.312 -0.075 RESID 109 (L): C 176.749 176.749 178.632 -1.883 RESID 109 (L): CA 54.582 54.582 56.874 -2.292 RESID 109 (L): CB 37.973 37.973 42.827 -4.854 RESID 109 (L): H 8.451 8.451 7.944 0.507 RESID 110 (T): N 106.273 106.273 106.946 -0.673 RESID 110 (T): HA 4.347 4.347 4.465 -0.118 RESID 110 (T): C 173.847 173.847 176.141 -2.294 RESID 110 (T): CA 58.381 58.381 61.906 -3.525 RESID 110 (T): CB 67.866 67.866 71.269 -3.403 RESID 110 (T): H 7.277 7.277 7.643 -0.366 RESID 111 (G): N 111.840 111.840 110.732 1.108 RESID 111 (G): C 171.299 171.299 174.710 -3.411 RESID 111 (G): CA 42.965 42.965 45.133 -2.168 RESID 111 (G): H 8.277 8.277 8.527 -0.250 RESID 112 (E): N 119.781 119.781 121.564 -1.783 RESID 112 (E): HA 4.164 4.164 4.355 -0.191 RESID 112 (E): C 171.995 171.995 175.578 -3.583 RESID 112 (E): CA 53.639 53.639 56.069 -2.430 RESID 112 (E): CB 29.521 29.521 30.549 -1.028 RESID 112 (E): H 7.529 7.529 7.869 -0.340 RESID 113 (I): N 122.444 122.444 121.647 0.797 RESID 113 (I): HA 4.703 4.703 4.394 0.309 RESID 113 (I): C 172.266 172.266 175.773 -3.507 RESID 113 (I): CA 56.970 56.970 59.160 -2.190 RESID 113 (I): CB 37.026 37.026 37.828 -0.802 RESID 113 (I): H 8.171 8.171 8.286 -0.115 RESID 114 (Y): N 128.112 128.112 126.781 1.331 RESID 114 (Y): HA 4.770 4.770 4.699 0.071 RESID 114 (Y): C 171.658 171.658 176.616 -4.958 RESID 114 (Y): CA 53.773 53.773 57.601 -3.828 RESID 114 (Y): CB 38.812 38.812 40.297 -1.485 RESID 114 (Y): H 9.437 9.437 9.026 0.411 RESID 115 (G): N 110.310 110.310 107.874 2.436 RESID 115 (G): C 168.928 168.928 172.554 -3.626 RESID 115 (G): CA 40.748 40.748 43.523 -2.775 RESID 115 (G): H 8.382 8.382 8.702 -0.320 RESID 116 (P): HA 4.636 4.636 4.525 0.111 RESID 116 (P): C 173.928 173.928 176.337 -2.409 RESID 116 (P): CA 59.684 59.684 62.810 -3.126 RESID 116 (P): CB 31.606 31.606 31.719 -0.113 RESID 117 (I): N 123.634 123.634 121.082 2.552 RESID 117 (I): HA 4.341 4.341 4.516 -0.175 RESID 117 (I): C 171.195 171.195 175.198 -4.003 RESID 117 (I): CA 57.024 57.024 59.808 -2.784 RESID 117 (I): CB 37.275 37.275 40.042 -2.767 RESID 117 (I): H 9.534 9.534 8.655 0.879 RESID 118 (E): N 125.901 125.901 126.958 -1.057 RESID 118 (E): HA 5.016 5.016 4.601 0.415 RESID 118 (E): C 173.573 173.573 175.706 -2.133 RESID 118 (E): CA 52.809 52.809 56.412 -3.603 RESID 118 (E): CB 27.887 27.887 29.907 -2.020 RESID 118 (E): H 8.296 8.296 8.619 -0.323 RESID 119 (V): N 119.239 119.239 120.163 -0.924 RESID 119 (V): HA 4.615 4.615 4.312 0.303 RESID 119 (V): C 172.108 172.108 174.127 -2.019 RESID 119 (V): CA 55.743 55.743 59.279 -3.536 RESID 119 (V): CB 32.959 32.959 35.717 -2.758 RESID 119 (V): H 8.979 8.979 8.638 0.341 RESID 120 (S): N 114.845 114.845 115.000 -0.155 RESID 120 (S): HA 4.383 4.383 4.978 -0.595 RESID 120 (S): C 173.572 173.572 175.817 -2.245 RESID 120 (S): CA 54.569 54.569 55.926 -1.357 RESID 120 (S): CB 61.278 61.278 65.074 -3.796 RESID 120 (S): H 8.171 8.171 8.581 -0.410 RESID 121 (E): N 124.493 124.493 125.037 -0.544 RESID 121 (E): HA 4.033 4.033 4.053 -0.020 RESID 121 (E): C 171.865 171.865 176.572 -4.707 RESID 121 (E): CA 55.546 55.546 58.858 -3.312 RESID 121 (E): CB 26.688 26.688 29.454 -2.766 RESID 121 (E): H 8.474 8.474 8.954 -0.480 RESID 122 (D): N 114.875 114.875 118.749 -3.874 RESID 122 (D): HA 4.643 4.643 4.665 -0.022 RESID 122 (D): C 172.956 172.956 175.716 -2.760 RESID 122 (D): CA 51.240 51.240 52.918 -1.678 RESID 122 (D): CB 38.661 38.661 41.087 -2.426 RESID 122 (D): H 7.755 7.755 7.988 -0.233 RESID 123 (M): N 122.256 122.256 120.386 1.870 RESID 123 (M): HA 3.990 3.990 4.379 -0.389 RESID 123 (M): C 172.097 172.097 174.659 -2.562 RESID 123 (M): CA 53.909 53.909 56.200 -2.291 RESID 123 (M): CB 31.724 31.724 34.075 -2.351 RESID 123 (M): H 7.401 7.401 7.375 0.026 RESID 124 (A): N 127.989 127.989 127.033 0.956 RESID 124 (A): HA 4.185 4.185 4.572 -0.387 RESID 124 (A): C 177.582 177.582 178.098 -0.516 RESID 124 (A): CA 49.111 49.111 51.294 -2.183 RESID 124 (A): CB 16.897 16.897 20.233 -3.337 RESID 124 (A): H 8.852 8.852 8.491 0.361 RESID 125 (L): N 124.744 124.744 122.739 2.005 RESID 125 (L): HA 3.810 3.810 4.067 -0.257 RESID 125 (L): C 175.807 175.807 178.349 -2.542 RESID 125 (L): CA 55.705 55.705 58.539 -2.834 RESID 125 (L): CB 37.002 37.002 41.537 -4.535 RESID 125 (L): H 8.624 8.624 8.911 -0.287 RESID 126 (T): N 107.639 107.639 110.606 -2.967 RESID 126 (T): HA 3.747 3.747 4.060 -0.313 RESID 126 (T): C 174.479 174.479 176.290 -1.811 RESID 126 (T): CA 62.482 62.482 65.625 -3.143 RESID 126 (T): CB 65.431 65.431 68.081 -2.650 RESID 126 (T): H 7.704 7.704 8.499 -0.795 RESID 127 (D): N 121.897 121.897 122.577 -0.680 RESID 127 (D): HA 4.600 4.600 4.479 0.121 RESID 127 (D): C 175.970 175.970 177.978 -2.008 RESID 127 (D): CA 54.281 54.281 56.907 -2.626 RESID 127 (D): CB 37.779 37.779 40.101 -2.322 RESID 127 (D): H 7.020 7.020 7.969 -0.949 RESID 128 (L): N 125.095 125.095 122.451 2.644 RESID 128 (L): HA 4.093 4.093 4.003 0.090 RESID 128 (L): C 175.625 175.625 178.119 -2.494 RESID 128 (L): CA 55.275 55.275 57.838 -2.563 RESID 128 (L): CB 37.801 37.801 41.828 -4.027 RESID 128 (L): H 7.775 7.775 8.137 -0.362 RESID 129 (I): N 119.087 119.087 118.507 0.580 RESID 129 (I): HA 3.171 3.171 3.436 -0.265 RESID 129 (I): C 174.699 174.699 177.522 -2.823 RESID 129 (I): CA 61.600 61.600 65.259 -3.659 RESID 129 (I): CB 33.160 33.160 37.241 -4.081 RESID 129 (I): H 8.506 8.506 7.927 0.579 RESID 130 (A): N 121.150 121.150 123.039 -1.889 RESID 130 (A): HA 4.229 4.229 4.034 0.195 RESID 130 (A): C 178.076 178.076 179.517 -1.441 RESID 130 (A): CA 52.675 52.675 55.212 -2.538 RESID 130 (A): CB 15.091 15.091 17.994 -2.903 RESID 130 (A): H 7.414 7.414 7.831 -0.417 RESID 131 (L): N 122.122 122.122 119.644 2.478 RESID 131 (L): HA 4.133 4.133 4.011 0.122 RESID 131 (L): C 175.953 175.953 178.472 -2.519 RESID 131 (L): CA 55.738 55.738 57.796 -2.058 RESID 131 (L): CB 39.175 39.175 42.151 -2.976 RESID 131 (L): H 7.411 7.411 7.681 -0.270 RESID 132 (L): N 118.373 118.373 118.815 -0.442 RESID 132 (L): HA 3.720 3.720 3.860 -0.140 RESID 132 (L): C 178.439 178.439 179.614 -1.175 RESID 132 (L): CA 54.750 54.750 57.595 -2.845 RESID 132 (L): CB 37.945 37.945 41.177 -3.232 RESID 132 (L): H 8.393 8.393 8.099 0.294 RESID 133 (Q): N 121.342 121.342 118.446 2.896 RESID 133 (Q): HA 4.671 4.671 4.480 0.191 RESID 133 (Q): C 174.767 174.767 178.333 -3.566 RESID 133 (Q): CA 55.942 55.942 58.638 -2.696 RESID 133 (Q): CB 26.894 26.894 28.798 -1.904 RESID 133 (Q): H 8.879 8.879 8.586 0.293 RESID 134 (A): N 121.096 121.096 121.062 0.034 RESID 134 (A): HA 4.157 4.157 4.168 -0.011 RESID 134 (A): C 177.346 177.346 178.476 -1.130 RESID 134 (A): CA 52.093 52.093 53.966 -1.873 RESID 134 (A): CB 16.159 16.159 18.661 -2.502 RESID 134 (A): H 7.446 7.446 7.365 0.081 RESID 135 (D): N 114.176 114.176 118.371 -4.195 RESID 135 (D): HA 4.781 4.781 4.607 0.174 RESID 135 (D): C 175.627 175.627 177.725 -2.098 RESID 135 (D): CA 53.144 53.144 55.813 -2.669 RESID 135 (D): CB 40.130 40.130 42.140 -2.010 RESID 135 (D): H 8.422 8.422 8.630 -0.208 RESID 136 (C): N 114.632 114.632 117.842 -3.210 RESID 136 (C): HA 4.115 4.115 3.729 0.386 RESID 136 (C): C 171.829 171.829 175.261 -3.432 RESID 136 (C): CA 54.206 54.206 58.613 -4.407 RESID 136 (C): CB 26.851 26.851 28.399 -1.548 RESID 136 (C): H 7.675 7.675 7.543 0.132 RESID 137 (G): N 106.852 106.852 106.892 -0.040 RESID 137 (G): C 171.901 171.901 174.610 -2.709 RESID 137 (G): CA 43.718 43.718 45.528 -1.810 RESID 137 (G): H 7.829 7.829 7.347 0.482 RESID 138 (F): N 120.603 120.603 121.681 -1.078 RESID 138 (F): HA 4.484 4.484 4.127 0.357 RESID 138 (F): C 171.363 171.363 174.092 -2.729 RESID 138 (F): CA 55.646 55.646 59.050 -3.404 RESID 138 (F): CB 38.335 38.335 40.256 -1.921 RESID 138 (F): H 7.339 7.339 7.756 -0.417 RESID 139 (D): N 133.493 133.493 126.738 6.755 RESID 139 (D): HA 4.649 4.649 4.840 -0.191 RESID 139 (D): C 173.524 173.524 175.901 -2.377 RESID 139 (D): CA 49.009 49.009 52.504 -3.495 RESID 139 (D): CB 39.445 39.445 42.456 -3.011 RESID 139 (D): H 10.624 10.624 7.483 3.141 RESID 140 (K): N 124.540 124.540 125.527 -0.987 RESID 140 (K): HA 3.972 3.972 4.046 -0.074 RESID 140 (K): C 174.182 174.182 177.472 -3.290 RESID 140 (K): CA 55.738 55.738 58.297 -2.559 RESID 140 (K): CB 29.829 29.829 32.108 -2.279 RESID 140 (K): H 8.858 8.858 8.167 0.691 RESID 141 (T): N 109.766 109.766 108.914 0.852 RESID 141 (T): HA 4.200 4.200 4.307 -0.107 RESID 141 (T): C 172.694 172.694 175.844 -3.150 RESID 141 (T): CA 60.690 60.690 64.593 -3.903 RESID 141 (T): CB 66.700 66.700 69.391 -2.691 RESID 141 (T): H 8.477 8.477 8.599 -0.122 RESID 142 (K): N 118.834 118.834 118.666 0.168 RESID 142 (K): HA 4.293 4.293 4.454 -0.161 RESID 142 (K): C 173.009 173.009 175.682 -2.673 RESID 142 (K): CA 53.557 53.557 55.234 -1.677 RESID 142 (K): CB 33.173 33.173 33.429 -0.256 RESID 142 (K): H 7.078 7.078 7.630 -0.552 RESID 143 (H): N 121.743 121.743 117.255 4.488 RESID 143 (H): HA 5.411 5.411 5.011 0.400 RESID 143 (H): C 170.614 170.614 173.557 -2.943 RESID 143 (H): CA 51.177 51.177 55.489 -4.312 RESID 143 (H): CB 33.980 33.980 33.715 0.265 RESID 143 (H): H 8.044 8.044 8.155 -0.111 RESID 144 (D): N 118.538 118.538 119.544 -1.006 RESID 144 (D): HA 5.194 5.194 5.272 -0.078 RESID 144 (D): C 171.326 171.326 174.521 -3.195 RESID 144 (D): CA 50.729 50.729 53.443 -2.714 RESID 144 (D): CB 44.169 44.169 45.220 -1.051 RESID 144 (D): H 9.037 9.037 9.170 -0.133 RESID 145 (L): N 123.222 123.222 124.290 -1.068 RESID 145 (L): HA 5.195 5.195 5.107 0.088 RESID 145 (L): C 172.097 172.097 174.725 -2.628 RESID 145 (L): CA 50.489 50.489 54.039 -3.550 RESID 145 (L): CB 42.073 42.073 44.142 -2.069 RESID 145 (L): H 9.211 9.211 8.989 0.222 RESID 146 (Y): N 124.523 124.523 126.219 -1.696 RESID 146 (Y): HA 5.125 5.125 5.648 -0.523 RESID 146 (Y): C 172.960 172.960 174.625 -1.665 RESID 146 (Y): CA 54.224 54.224 56.380 -2.156 RESID 146 (Y): CB 39.521 39.521 41.852 -2.331 RESID 146 (Y): H 9.729 9.729 9.444 0.285 RESID 147 (Y): N 120.278 120.278 123.957 -3.679 RESID 147 (Y): HA 4.981 4.981 4.932 0.049 RESID 147 (Y): C 172.603 172.603 175.012 -2.409 RESID 147 (Y): CA 53.023 53.023 56.720 -3.697 RESID 147 (Y): CB 37.861 37.861 42.530 -4.669 RESID 147 (Y): H 8.847 8.847 9.225 -0.378 RESID 148 (N): N 127.571 127.571 126.507 1.064 RESID 148 (N): HA 3.931 3.931 4.035 -0.104 RESID 148 (N): C 171.666 171.666 174.775 -3.109 RESID 148 (N): CA 52.146 52.146 53.732 -1.586 RESID 148 (N): CB 33.744 33.744 37.707 -3.963 RESID 148 (N): H 9.240 9.240 8.930 0.310 RESID 149 (M): N 114.800 114.800 110.448 4.352 RESID 149 (M): HA 4.332 4.332 4.210 0.122 RESID 149 (M): C 172.569 172.569 175.216 -2.647 RESID 149 (M): CA 53.375 53.375 57.189 -3.814 RESID 149 (M): CB 29.579 29.579 31.358 -1.779 RESID 149 (M): H 8.435 8.435 8.251 0.184 RESID 150 (D): N 120.771 120.771 119.952 0.819 RESID 150 (D): HA 4.901 4.901 5.078 -0.177 RESID 150 (D): C 171.523 171.523 174.307 -2.784 RESID 150 (D): CA 50.774 50.774 52.688 -1.914 RESID 150 (D): CB 40.618 40.618 44.421 -3.803 RESID 150 (D): H 8.049 8.049 7.828 0.221 RESID 151 (I): N 122.426 122.426 120.927 1.499 RESID 151 (I): HA 3.432 3.432 3.983 -0.551 RESID 151 (I): C 173.911 173.911 175.864 -1.953 RESID 151 (I): CA 58.923 58.923 60.776 -1.853 RESID 151 (I): CB 36.323 36.323 38.387 -2.064 RESID 151 (I): H 8.167 8.167 8.207 -0.040 RESID 152 (L): N 130.060 130.060 129.246 0.814 RESID 152 (L): HA 4.347 4.347 4.344 0.003 RESID 152 (L): C 171.941 171.941 175.897 -3.956 RESID 152 (L): CA 50.434 50.434 53.841 -3.407 RESID 152 (L): CB 39.131 39.131 41.820 -2.689 RESID 152 (L): H 8.879 8.879 8.816 0.063 RESID 153 (D): N 123.724 123.724 125.113 -1.389 RESID 153 (D): HA 4.401 4.401 4.523 -0.122 RESID 153 (D): C 173.776 173.776 176.895 -3.119 RESID 153 (D): CA 51.498 51.498 54.485 -2.987 RESID 153 (D): CB 39.232 39.232 41.990 -2.758 RESID 153 (D): H 8.263 8.263 8.575 -0.312 RESID 154 (S): N 118.520 118.520 121.564 -3.044 RESID 154 (S): HA 3.946 3.946 4.252 -0.306 RESID 154 (S): C 171.147 171.147 174.882 -3.735 RESID 154 (S): CA 57.414 57.414 59.984 -2.570 RESID 154 (S): CB 60.625 60.625 63.075 -2.450 RESID 154 (S): H 8.148 8.148 8.859 -0.711 RESID 155 (N): N 117.858 117.858 118.588 -0.730 RESID 155 (N): HA 4.669 4.669 4.806 -0.137 RESID 155 (N): C 173.214 173.214 174.621 -1.407 RESID 155 (N): CA 50.617 50.617 52.845 -2.228 RESID 155 (N): CB 36.386 36.386 39.774 -3.388 RESID 155 (N): H 8.447 8.447 8.508 -0.061 RESID 156 (R): N 120.412 120.412 120.715 -0.303 RESID 156 (R): HA 4.275 4.275 4.393 -0.118 RESID 156 (R): C 173.254 173.254 175.996 -2.742 RESID 156 (R): CA 54.165 54.165 56.567 -2.402 RESID 156 (R): CB 28.513 28.513 30.519 -2.006 RESID 156 (R): H 7.573 7.573 7.487 0.086 RESID 157 (T): N 111.331 111.331 114.129 -2.798 RESID 157 (T): HA 4.299 4.299 4.393 -0.094 RESID 157 (T): C 171.802 171.802 175.029 -3.227 RESID 157 (T): CA 58.545 58.545 61.598 -3.053 RESID 157 (T): CB 66.406 66.406 68.454 -2.048 RESID 157 (T): H 8.074 8.074 8.457 -0.383 RESID 158 (Q): N 121.132 121.132 119.919 1.213 RESID 158 (Q): HA 4.300 4.300 4.555 -0.255 RESID 158 (Q): C 171.791 171.791 175.329 -3.538 RESID 158 (Q): CA 54.040 54.040 55.966 -1.926 RESID 158 (Q): CB 28.518 28.518 30.388 -1.870 RESID 158 (Q): H 7.212 7.212 7.725 -0.513 RESID 159 (S): N 116.035 116.035 114.791 1.244 RESID 159 (S): HA 4.914 4.914 4.956 -0.042 RESID 159 (S): C 172.686 172.686 176.626 -3.940 RESID 159 (S): CA 53.828 53.828 57.480 -3.652 RESID 159 (S): CB 63.291 63.291 64.643 -1.352 RESID 159 (S): H 8.675 8.675 8.745 -0.070 RESID 160 (L): N 117.232 117.232 124.467 -7.235 RESID 160 (L): HA 3.750 3.750 3.883 -0.133 RESID 160 (L): C 176.536 176.536 178.152 -1.616 RESID 160 (L): CA 55.384 55.384 58.148 -2.764 RESID 160 (L): CB 36.695 36.695 41.269 -4.574 RESID 160 (L): H 8.165 8.165 8.935 -0.770 RESID 161 (K): N 117.371 117.371 119.823 -2.452 RESID 161 (K): HA 3.996 3.996 3.924 0.072 RESID 161 (K): C 177.885 177.885 178.531 -0.646 RESID 161 (K): CA 56.215 56.215 59.474 -3.259 RESID 161 (K): CB 30.046 30.046 32.334 -2.288 RESID 161 (K): H 8.279 8.279 8.349 -0.070 RESID 162 (E): N 121.556 121.556 117.981 3.575 RESID 162 (E): HA 3.888 3.888 4.132 -0.244 RESID 162 (E): C 175.783 175.783 178.029 -2.246 RESID 162 (E): CA 56.189 56.189 58.197 -2.007 RESID 162 (E): CB 27.097 27.097 29.541 -2.444 RESID 162 (E): H 7.785 7.785 7.646 0.139 RESID 163 (L): N 118.309 118.309 118.706 -0.397 RESID 163 (L): HA 4.077 4.077 4.395 -0.318 RESID 163 (L): C 174.035 174.035 177.760 -3.725 RESID 163 (L): CA 52.855 52.855 55.098 -2.243 RESID 163 (L): CB 39.739 39.739 42.233 -2.494 RESID 163 (L): H 7.761 7.761 7.441 0.320 RESID 164 (G): N 105.113 105.113 106.741 -1.628 RESID 164 (G): C 171.419 171.419 174.645 -3.226 RESID 164 (G): CA 42.400 42.400 45.114 -2.714 RESID 164 (G): H 7.541 7.541 7.501 0.040 RESID 165 (L): N 119.694 119.694 121.691 -1.997 RESID 165 (L): HA 4.099 4.099 4.561 -0.462 RESID 165 (L): C 173.046 173.046 176.431 -3.385 RESID 165 (L): CA 53.143 53.143 55.276 -2.133 RESID 165 (L): CB 39.851 39.851 42.719 -2.868 RESID 165 (L): H 7.092 7.092 7.439 -0.347 RESID 166 (K): N 120.238 120.238 120.632 -0.394 RESID 166 (K): HA 4.479 4.479 4.805 -0.326 RESID 166 (K): C 172.130 172.130 176.372 -4.242 RESID 166 (K): CA 51.673 51.673 54.682 -3.009 RESID 166 (K): CB 32.767 32.767 34.506 -1.739 RESID 166 (K): H 8.762 8.762 9.134 -0.372 RESID 167 (T): N 112.584 112.584 113.132 -0.548 RESID 167 (T): HA 4.099 4.099 4.325 -0.226 RESID 167 (T): C 171.075 171.075 173.970 -2.895 RESID 167 (T): CA 61.596 61.596 64.077 -2.481 RESID 167 (T): CB 66.846 66.846 68.442 -1.596 RESID 167 (T): H 8.193 8.193 8.455 -0.262 RESID 168 (D): N 120.502 120.502 119.074 1.428 RESID 168 (D): HA 4.449 4.449 4.799 -0.350 RESID 168 (D): C 172.811 172.811 174.470 -1.659 RESID 168 (D): CA 53.643 53.643 53.001 0.642 RESID 168 (D): CB 36.760 36.760 41.401 -4.641 RESID 168 (D): H 8.875 8.875 8.004 0.871 RESID 169 (D): N 121.364 121.364 119.894 1.470 RESID 169 (D): HA 4.816 4.816 5.044 -0.228 RESID 169 (D): C 171.282 171.282 174.507 -3.225 RESID 169 (D): CA 52.436 52.436 53.450 -1.014 RESID 169 (D): CB 40.506 40.506 44.206 -3.700 RESID 169 (D): H 7.871 7.871 7.718 0.153 RESID 170 (L): N 121.018 121.018 123.144 -2.126 RESID 170 (L): HA 5.205 5.205 5.178 0.027 RESID 170 (L): C 173.496 173.496 175.143 -1.647 RESID 170 (L): CA 50.766 50.766 54.008 -3.242 RESID 170 (L): CB 42.906 42.906 44.546 -1.640 RESID 170 (L): H 8.097 8.097 8.665 -0.568 RESID 171 (L): N 124.862 124.862 125.764 -0.902 RESID 171 (L): HA 5.173 5.173 5.102 0.071 RESID 171 (L): C 172.309 172.309 175.435 -3.126 RESID 171 (L): CA 50.683 50.683 53.053 -2.370 RESID 171 (L): CB 42.003 42.003 44.387 -2.384 RESID 171 (L): H 8.832 8.832 9.110 -0.278 RESID 172 (L): N 120.993 120.993 122.436 -1.443 RESID 172 (L): HA 5.442 5.442 5.460 -0.018 RESID 172 (L): C 173.470 173.470 176.156 -2.686 RESID 172 (L): CA 50.643 50.643 53.369 -2.726 RESID 172 (L): CB 42.887 42.887 45.399 -2.512 RESID 172 (L): H 8.749 8.749 8.852 -0.103 RESID 173 (I): N 122.853 122.853 121.436 1.417 RESID 173 (I): HA 4.767 4.767 5.012 -0.245 RESID 173 (I): C 172.167 172.167 174.972 -2.805 RESID 173 (I): CA 58.772 58.772 59.501 -0.729 RESID 173 (I): CB 37.255 37.255 37.965 -0.710 RESID 173 (I): H 8.995 8.995 8.698 0.297 RESID 174 (R): N 123.857 123.857 127.128 -3.271 RESID 174 (R): HA 4.677 4.677 4.815 -0.138 RESID 174 (R): C 172.976 172.976 175.097 -2.121 RESID 174 (R): CA 51.432 51.432 53.687 -2.255 RESID 174 (R): CB 32.071 32.071 35.163 -3.092 RESID 174 (R): H 8.719 8.719 9.196 -0.477 RESID 175 (G): N 107.316 107.316 108.487 -1.171 RESID 175 (G): C 171.907 171.907 172.948 -1.041 RESID 175 (G): CA 42.856 42.856 44.293 -1.437 RESID 175 (G): H 8.819 8.819 8.498 0.321 RESID 176 (K): N 123.236 123.236 123.834 -0.598 RESID 176 (K): HA 4.186 4.186 4.732 -0.546 RESID 176 (K): C 174.264 174.264 176.089 -1.825 RESID 176 (K): CA 54.457 54.457 55.084 -0.627 RESID 176 (K): CB 30.881 30.881 35.380 -4.498 RESID 176 (K): H 7.892 7.892 8.234 -0.342 RESID 177 (I): N 123.107 123.107 120.841 2.266 RESID 177 (I): HA 4.125 4.125 3.862 0.263 RESID 177 (I): C 173.624 173.624 176.516 -2.892 RESID 177 (I): CA 58.457 58.457 63.906 -5.449 RESID 177 (I): CB 35.974 35.974 38.628 -2.654 RESID 177 (I): H 8.336 8.336 8.988 -0.652 RESID 178 (S): N 119.794 119.794 108.381 11.413 RESID 178 (S): HA 4.412 4.412 4.471 -0.059 RESID 178 (S): C 171.390 171.390 172.739 -1.349 RESID 178 (S): CA 55.133 55.133 57.904 -2.771 RESID 178 (S): CB 61.209 61.209 64.307 -3.098 RESID 178 (S): H 8.321 8.321 8.580 -0.259 RESID 179 (N): N 121.785 121.785 117.903 3.882 RESID 179 (N): HA 4.739 4.739 4.885 -0.146 RESID 179 (N): C 171.591 171.591 173.881 -2.290 RESID 179 (N): CA 50.627 50.627 52.760 -2.133 RESID 179 (N): CB 36.475 36.475 39.769 -3.294 RESID 179 (N): H 8.434 8.434 8.024 0.410 N HA C CA CB H RESID 97 (E): 4.035 0.111 -3.666 -3.781 -2.479 -0.303 RESID 98 (G): 3.117 ----- -3.884 -3.390 ----- -0.347 RESID 99 (R): 1.471 -0.042 -1.727 -2.948 -2.582 0.062 RESID 100 (H): 6.438 -0.078 -2.736 -1.830 -5.111 0.854 RESID 101 (M): 2.754 -0.301 -4.324 -2.422 -2.336 -0.078 RESID 102 (D): -1.013 0.240 -2.072 -4.409 -2.245 -0.112 RESID 103 (L): -4.799 0.205 -2.973 -3.188 -0.899 0.333 RESID 104 (T): -3.318 -0.020 -4.004 -2.776 -2.192 -0.255 RESID 105 (I): -1.559 0.213 -3.047 -3.096 -2.235 0.739 RESID 106 (S): 0.225 -0.068 -2.317 -4.138 -5.246 -0.148 RESID 107 (N): 1.969 -0.030 -2.655 -2.726 -2.307 -0.279 RESID 108 (E): -0.642 -0.064 -2.060 -3.402 -1.747 0.418 RESID 109 (L): -0.019 -0.075 -1.883 -2.292 -4.854 0.507 RESID 110 (T): -0.673 -0.118 -2.294 -3.525 -3.403 -0.366 RESID 111 (G): 1.108 ----- -3.411 -2.168 ----- -0.250 RESID 112 (E): -1.783 -0.191 -3.583 -2.430 -1.028 -0.340 RESID 113 (I): 0.797 0.309 -3.507 -2.190 -0.802 -0.115 RESID 114 (Y): 1.331 0.071 -4.958 -3.828 -1.485 0.411 RESID 115 (G): 2.436 ----- -3.626 -2.775 ----- -0.320 RESID 116 (P): ----- 0.111 -2.409 -3.126 -0.113 ----- RESID 117 (I): 2.552 -0.175 -4.003 -2.784 -2.767 0.879 RESID 118 (E): -1.057 0.415 -2.133 -3.603 -2.020 -0.323 RESID 119 (V): -0.924 0.303 -2.019 -3.536 -2.758 0.341 RESID 120 (S): -0.155 -0.595 -2.245 -1.357 -3.796 -0.410 RESID 121 (E): -0.544 -0.020 -4.707 -3.312 -2.766 -0.480 RESID 122 (D): -3.874 -0.022 -2.760 -1.678 -2.426 -0.233 RESID 123 (M): 1.870 -0.389 -2.562 -2.291 -2.351 0.026 RESID 124 (A): 0.956 -0.387 -0.516 -2.183 -3.337 0.361 RESID 125 (L): 2.005 -0.257 -2.542 -2.834 -4.535 -0.287 RESID 126 (T): -2.967 -0.313 -1.811 -3.143 -2.650 -0.795 RESID 127 (D): -0.680 0.121 -2.008 -2.626 -2.322 -0.949 RESID 128 (L): 2.644 0.090 -2.494 -2.563 -4.027 -0.362 RESID 129 (I): 0.580 -0.265 -2.823 -3.659 -4.081 0.579 RESID 130 (A): -1.889 0.195 -1.441 -2.538 -2.903 -0.417 RESID 131 (L): 2.478 0.122 -2.519 -2.058 -2.976 -0.270 RESID 132 (L): -0.442 -0.140 -1.175 -2.845 -3.232 0.294 RESID 133 (Q): 2.896 0.191 -3.566 -2.696 -1.904 0.293 RESID 134 (A): 0.034 -0.011 -1.130 -1.873 -2.502 0.081 RESID 135 (D): -4.195 0.174 -2.098 -2.669 -2.010 -0.208 RESID 136 (C): -3.210 0.386 -3.432 -4.407 -1.548 0.132 RESID 137 (G): -0.040 ----- -2.709 -1.810 ----- 0.482 RESID 138 (F): -1.078 0.357 -2.729 -3.404 -1.921 -0.417 RESID 139 (D): 6.755 -0.191 -2.377 -3.495 -3.011 3.141 RESID 140 (K): -0.987 -0.074 -3.290 -2.559 -2.279 0.691 RESID 141 (T): 0.852 -0.107 -3.150 -3.903 -2.691 -0.122 RESID 142 (K): 0.168 -0.161 -2.673 -1.677 -0.256 -0.552 RESID 143 (H): 4.488 0.400 -2.943 -4.312 0.265 -0.111 RESID 144 (D): -1.006 -0.078 -3.195 -2.714 -1.051 -0.133 RESID 145 (L): -1.068 0.088 -2.628 -3.550 -2.069 0.222 RESID 146 (Y): -1.696 -0.523 -1.665 -2.156 -2.331 0.285 RESID 147 (Y): -3.679 0.049 -2.409 -3.697 -4.669 -0.378 RESID 148 (N): 1.064 -0.104 -3.109 -1.586 -3.963 0.310 RESID 149 (M): 4.352 0.122 -2.647 -3.814 -1.779 0.184 RESID 150 (D): 0.819 -0.177 -2.784 -1.914 -3.803 0.221 RESID 151 (I): 1.499 -0.551 -1.953 -1.853 -2.064 -0.040 RESID 152 (L): 0.814 0.003 -3.956 -3.407 -2.689 0.063 RESID 153 (D): -1.389 -0.122 -3.119 -2.987 -2.758 -0.312 RESID 154 (S): -3.044 -0.306 -3.735 -2.570 -2.450 -0.711 RESID 155 (N): -0.730 -0.137 -1.407 -2.228 -3.388 -0.061 RESID 156 (R): -0.303 -0.118 -2.742 -2.402 -2.006 0.086 RESID 157 (T): -2.798 -0.094 -3.227 -3.053 -2.048 -0.383 RESID 158 (Q): 1.213 -0.255 -3.538 -1.926 -1.870 -0.513 RESID 159 (S): 1.244 -0.042 -3.940 -3.652 -1.352 -0.070 RESID 160 (L): -7.235 -0.133 -1.616 -2.764 -4.574 -0.770 RESID 161 (K): -2.452 0.072 -0.646 -3.259 -2.288 -0.070 RESID 162 (E): 3.575 -0.244 -2.246 -2.007 -2.444 0.139 RESID 163 (L): -0.397 -0.318 -3.725 -2.243 -2.494 0.320 RESID 164 (G): -1.628 ----- -3.226 -2.714 ----- 0.040 RESID 165 (L): -1.997 -0.462 -3.385 -2.133 -2.868 -0.347 RESID 166 (K): -0.394 -0.326 -4.242 -3.009 -1.739 -0.372 RESID 167 (T): -0.548 -0.226 -2.895 -2.481 -1.596 -0.262 RESID 168 (D): 1.428 -0.350 -1.659 0.642 -4.641 0.871 RESID 169 (D): 1.470 -0.228 -3.225 -1.014 -3.700 0.153 RESID 170 (L): -2.126 0.027 -1.647 -3.242 -1.640 -0.568 RESID 171 (L): -0.902 0.071 -3.126 -2.370 -2.384 -0.278 RESID 172 (L): -1.443 -0.018 -2.686 -2.726 -2.512 -0.103 RESID 173 (I): 1.417 -0.245 -2.805 -0.729 -0.710 0.297 RESID 174 (R): -3.271 -0.138 -2.121 -2.255 -3.092 -0.477 RESID 175 (G): -1.171 ----- -1.041 -1.437 ----- 0.321 RESID 176 (K): -0.598 -0.546 -1.825 -0.627 -4.498 -0.342 RESID 177 (I): 2.266 0.263 -2.892 -5.449 -2.654 -0.652 RESID 178 (S): 11.413 -0.059 -1.349 -2.771 -3.098 -0.259 RESID 179 (N): 3.882 -0.146 -2.290 -2.133 -3.294 0.410 DATA CS_STAT_INFO N RMS: 2.743 ppm Count: 83 Average Difference: -0.212 +/- 2.751 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 90 Average Difference: 0.048 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 2.844 ppm Count: 84 Average Difference: 2.700 +/- 0.898 ppm DATA CS_STAT_INFO CA RMS: 2.872 ppm Count: 84 Average Difference: 2.718 +/- 0.933 ppm DATA CS_STAT_INFO CB RMS: 2.797 ppm Count: 78 Average Difference: 2.549 +/- 1.159 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 83 Average Difference: 0.024 +/- 0.533 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 124.435 -1.066 RESID 96 (I): HA 4.028 4.028 4.156 -0.128 RESID 96 (I): C 173.090 173.090 175.635 -2.545 RESID 96 (I): CA 58.179 58.179 60.209 -2.030 RESID 96 (I): CB 35.986 35.986 36.719 -0.733 RESID 96 (I): H 7.966 7.966 8.384 -0.418 RESID 97 (E): N 125.407 125.407 127.289 -1.882 RESID 97 (E): HA 4.223 4.223 4.352 -0.129 RESID 97 (E): C 173.962 173.962 177.954 -3.992 RESID 97 (E): CA 53.771 53.771 57.015 -3.244 RESID 97 (E): CB 27.694 27.694 30.276 -2.583 RESID 97 (E): H 8.445 8.445 8.697 -0.252 RESID 98 (G): N 110.529 110.529 110.781 -0.252 RESID 98 (G): C 171.069 171.069 175.104 -4.035 RESID 98 (G): CA 42.322 42.322 46.319 -3.997 RESID 98 (G): H 8.333 8.333 8.944 -0.611 RESID 99 (R): N 120.647 120.647 121.617 -0.970 RESID 99 (R): HA 4.193 4.193 4.633 -0.440 RESID 99 (R): C 173.490 173.490 174.661 -1.171 RESID 99 (R): CA 53.749 53.749 55.217 -1.468 RESID 99 (R): CB 27.949 27.949 31.127 -3.178 RESID 99 (R): H 8.388 8.388 7.958 0.430 RESID 100 (H): N 120.797 120.797 118.282 2.515 RESID 100 (H): HA 5.215 5.215 5.502 -0.287 RESID 100 (H): C 170.919 170.919 174.709 -3.790 RESID 100 (H): CA 51.853 51.853 54.713 -2.860 RESID 100 (H): CB 28.876 28.876 32.978 -4.102 RESID 100 (H): H 8.427 8.427 7.677 0.750 RESID 101 (M): N 118.999 118.999 118.475 0.524 RESID 101 (M): HA 4.600 4.600 4.876 -0.276 RESID 101 (M): C 170.000 170.000 173.987 -3.987 RESID 101 (M): CA 51.785 51.785 54.241 -2.456 RESID 101 (M): CB 33.540 33.540 36.859 -3.319 RESID 101 (M): H 9.123 9.123 9.205 -0.082 RESID 102 (D): N 122.054 122.054 122.488 -0.434 RESID 102 (D): HA 5.491 5.491 5.428 0.063 RESID 102 (D): C 173.413 173.413 175.955 -2.542 RESID 102 (D): CA 50.320 50.320 53.800 -3.480 RESID 102 (D): CB 39.722 39.722 42.388 -2.666 RESID 102 (D): H 8.469 8.469 8.501 -0.032 RESID 103 (L): N 122.521 122.521 126.532 -4.011 RESID 103 (L): HA 5.046 5.046 4.838 0.208 RESID 103 (L): C 173.374 173.374 176.530 -3.156 RESID 103 (L): CA 50.607 50.607 53.716 -3.109 RESID 103 (L): CB 43.482 43.482 44.081 -0.599 RESID 103 (L): H 8.906 8.906 8.647 0.259 RESID 104 (T): N 118.388 118.388 121.328 -2.940 RESID 104 (T): HA 4.742 4.742 4.712 0.030 RESID 104 (T): C 169.447 169.447 173.602 -4.155 RESID 104 (T): CA 59.633 59.633 62.561 -2.928 RESID 104 (T): CB 67.582 67.582 69.654 -2.072 RESID 104 (T): H 8.252 8.252 8.460 -0.208 RESID 105 (I): N 125.507 125.507 126.822 -1.315 RESID 105 (I): HA 5.101 5.101 4.956 0.145 RESID 105 (I): C 172.181 172.181 175.021 -2.840 RESID 105 (I): CA 55.943 55.943 58.907 -2.964 RESID 105 (I): CB 37.062 37.062 39.631 -2.569 RESID 105 (I): H 8.899 8.899 8.171 0.728 RESID 106 (S): N 121.089 121.089 119.845 1.244 RESID 106 (S): HA 5.069 5.069 5.149 -0.080 RESID 106 (S): C 170.721 170.721 172.795 -2.074 RESID 106 (S): CA 52.959 52.959 56.835 -3.876 RESID 106 (S): CB 61.679 61.679 65.836 -4.157 RESID 106 (S): H 9.002 9.002 9.037 -0.035 RESID 107 (N): N 125.868 125.868 125.664 0.204 RESID 107 (N): HA 4.979 4.979 4.853 0.126 RESID 107 (N): C 172.989 172.989 175.844 -2.855 RESID 107 (N): CA 49.736 49.736 53.296 -3.560 RESID 107 (N): CB 36.444 36.444 39.586 -3.142 RESID 107 (N): H 8.925 8.925 9.061 -0.136 RESID 108 (E): N 125.394 125.394 127.662 -2.268 RESID 108 (E): HA 4.056 4.056 4.245 -0.189 RESID 108 (E): C 175.116 175.116 177.579 -2.463 RESID 108 (E): CA 55.648 55.648 58.484 -2.836 RESID 108 (E): CB 27.700 27.700 29.887 -2.187 RESID 108 (E): H 8.812 8.812 8.809 0.003 RESID 109 (L): N 118.962 118.962 119.473 -0.511 RESID 109 (L): HA 4.237 4.237 4.250 -0.013 RESID 109 (L): C 176.749 176.749 178.433 -1.684 RESID 109 (L): CA 54.582 54.582 56.880 -2.298 RESID 109 (L): CB 37.973 37.973 42.761 -4.788 RESID 109 (L): H 8.451 8.451 7.936 0.515 RESID 110 (T): N 106.273 106.273 107.665 -1.392 RESID 110 (T): HA 4.347 4.347 4.456 -0.109 RESID 110 (T): C 173.847 173.847 175.910 -2.063 RESID 110 (T): CA 58.381 58.381 61.838 -3.457 RESID 110 (T): CB 67.866 67.866 70.398 -2.533 RESID 110 (T): H 7.277 7.277 7.815 -0.538 RESID 111 (G): N 111.840 111.840 109.754 2.086 RESID 111 (G): C 171.299 171.299 174.716 -3.417 RESID 111 (G): CA 42.965 42.965 45.118 -2.153 RESID 111 (G): H 8.277 8.277 8.024 0.253 RESID 112 (E): N 119.781 119.781 121.394 -1.613 RESID 112 (E): HA 4.164 4.164 4.336 -0.172 RESID 112 (E): C 171.995 171.995 175.732 -3.737 RESID 112 (E): CA 53.639 53.639 56.287 -2.648 RESID 112 (E): CB 29.521 29.521 30.590 -1.069 RESID 112 (E): H 7.529 7.529 7.832 -0.303 RESID 113 (I): N 122.444 122.444 122.003 0.441 RESID 113 (I): HA 4.703 4.703 4.363 0.340 RESID 113 (I): C 172.266 172.266 175.865 -3.599 RESID 113 (I): CA 56.970 56.970 59.295 -2.325 RESID 113 (I): CB 37.026 37.026 37.601 -0.575 RESID 113 (I): H 8.171 8.171 8.329 -0.158 RESID 114 (Y): N 128.112 128.112 127.135 0.977 RESID 114 (Y): HA 4.770 4.770 4.726 0.044 RESID 114 (Y): C 171.658 171.658 176.597 -4.939 RESID 114 (Y): CA 53.773 53.773 57.213 -3.440 RESID 114 (Y): CB 38.812 38.812 40.217 -1.405 RESID 114 (Y): H 9.437 9.437 9.072 0.365 RESID 115 (G): N 110.310 110.310 108.326 1.984 RESID 115 (G): C 168.928 168.928 172.654 -3.726 RESID 115 (G): CA 40.748 40.748 43.798 -3.050 RESID 115 (G): H 8.382 8.382 8.643 -0.261 RESID 116 (P): HA 4.636 4.636 4.513 0.123 RESID 116 (P): C 173.928 173.928 176.254 -2.326 RESID 116 (P): CA 59.684 59.684 62.747 -3.063 RESID 116 (P): CB 31.606 31.606 32.023 -0.417 RESID 117 (I): N 123.634 123.634 120.406 3.228 RESID 117 (I): HA 4.341 4.341 4.585 -0.244 RESID 117 (I): C 171.195 171.195 175.230 -4.035 RESID 117 (I): CA 57.024 57.024 59.372 -2.348 RESID 117 (I): CB 37.275 37.275 40.544 -3.269 RESID 117 (I): H 9.534 9.534 8.677 0.857 RESID 118 (E): N 125.901 125.901 126.403 -0.502 RESID 118 (E): HA 5.016 5.016 4.514 0.502 RESID 118 (E): C 173.573 173.573 176.152 -2.579 RESID 118 (E): CA 52.809 52.809 56.643 -3.834 RESID 118 (E): CB 27.887 27.887 29.387 -1.500 RESID 118 (E): H 8.296 8.296 8.646 -0.350 RESID 119 (V): N 119.239 119.239 119.277 -0.038 RESID 119 (V): HA 4.615 4.615 4.666 -0.051 RESID 119 (V): C 172.108 172.108 174.295 -2.187 RESID 119 (V): CA 55.743 55.743 59.466 -3.723 RESID 119 (V): CB 32.959 32.959 35.600 -2.641 RESID 119 (V): H 8.979 8.979 8.878 0.101 RESID 120 (S): N 114.845 114.845 114.651 0.194 RESID 120 (S): HA 4.383 4.383 5.215 -0.832 RESID 120 (S): C 173.572 173.572 176.260 -2.688 RESID 120 (S): CA 54.569 54.569 55.276 -0.707 RESID 120 (S): CB 61.278 61.278 65.372 -4.094 RESID 120 (S): H 8.171 8.171 8.634 -0.463 RESID 121 (E): N 124.493 124.493 124.768 -0.275 RESID 121 (E): HA 4.033 4.033 4.065 -0.032 RESID 121 (E): C 171.865 171.865 176.829 -4.964 RESID 121 (E): CA 55.546 55.546 59.172 -3.626 RESID 121 (E): CB 26.688 26.688 29.527 -2.839 RESID 121 (E): H 8.474 8.474 8.544 -0.070 RESID 122 (D): N 114.875 114.875 119.309 -4.434 RESID 122 (D): HA 4.643 4.643 4.708 -0.065 RESID 122 (D): C 172.956 172.956 175.654 -2.698 RESID 122 (D): CA 51.240 51.240 53.471 -2.231 RESID 122 (D): CB 38.661 38.661 40.932 -2.271 RESID 122 (D): H 7.755 7.755 7.736 0.019 RESID 123 (M): N 122.256 122.256 120.907 1.349 RESID 123 (M): HA 3.990 3.990 4.265 -0.275 RESID 123 (M): C 172.097 172.097 174.441 -2.344 RESID 123 (M): CA 53.909 53.909 56.266 -2.357 RESID 123 (M): CB 31.724 31.724 33.792 -2.068 RESID 123 (M): H 7.401 7.401 7.500 -0.099 RESID 124 (A): N 127.989 127.989 127.456 0.533 RESID 124 (A): HA 4.185 4.185 4.550 -0.365 RESID 124 (A): C 177.582 177.582 178.097 -0.515 RESID 124 (A): CA 49.111 49.111 51.268 -2.157 RESID 124 (A): CB 16.897 16.897 20.282 -3.385 RESID 124 (A): H 8.852 8.852 8.542 0.310 RESID 125 (L): N 124.744 124.744 122.960 1.784 RESID 125 (L): HA 3.810 3.810 4.057 -0.247 RESID 125 (L): C 175.807 175.807 178.422 -2.615 RESID 125 (L): CA 55.705 55.705 58.424 -2.719 RESID 125 (L): CB 37.002 37.002 41.675 -4.673 RESID 125 (L): H 8.624 8.624 8.950 -0.326 RESID 126 (T): N 107.639 107.639 110.188 -2.549 RESID 126 (T): HA 3.747 3.747 4.040 -0.293 RESID 126 (T): C 174.479 174.479 176.303 -1.824 RESID 126 (T): CA 62.482 62.482 65.627 -3.145 RESID 126 (T): CB 65.431 65.431 68.604 -3.173 RESID 126 (T): H 7.704 7.704 8.502 -0.798 RESID 127 (D): N 121.897 121.897 122.985 -1.088 RESID 127 (D): HA 4.600 4.600 4.533 0.067 RESID 127 (D): C 175.970 175.970 178.114 -2.144 RESID 127 (D): CA 54.281 54.281 56.850 -2.569 RESID 127 (D): CB 37.779 37.779 40.129 -2.350 RESID 127 (D): H 7.020 7.020 7.906 -0.886 RESID 128 (L): N 125.095 125.095 122.482 2.613 RESID 128 (L): HA 4.093 4.093 4.044 0.049 RESID 128 (L): C 175.625 175.625 178.168 -2.543 RESID 128 (L): CA 55.275 55.275 57.851 -2.576 RESID 128 (L): CB 37.801 37.801 41.850 -4.049 RESID 128 (L): H 7.775 7.775 8.066 -0.291 RESID 129 (I): N 119.087 119.087 118.466 0.621 RESID 129 (I): HA 3.171 3.171 3.532 -0.361 RESID 129 (I): C 174.699 174.699 177.414 -2.715 RESID 129 (I): CA 61.600 61.600 64.991 -3.391 RESID 129 (I): CB 33.160 33.160 37.600 -4.440 RESID 129 (I): H 8.506 8.506 7.973 0.533 RESID 130 (A): N 121.150 121.150 122.779 -1.629 RESID 130 (A): HA 4.229 4.229 4.010 0.219 RESID 130 (A): C 178.076 178.076 179.476 -1.400 RESID 130 (A): CA 52.675 52.675 55.208 -2.533 RESID 130 (A): CB 15.091 15.091 18.407 -3.316 RESID 130 (A): H 7.414 7.414 8.012 -0.598 RESID 131 (L): N 122.122 122.122 119.739 2.383 RESID 131 (L): HA 4.133 4.133 4.093 0.040 RESID 131 (L): C 175.953 175.953 178.398 -2.445 RESID 131 (L): CA 55.738 55.738 57.563 -1.825 RESID 131 (L): CB 39.175 39.175 41.870 -2.695 RESID 131 (L): H 7.411 7.411 7.761 -0.350 RESID 132 (L): N 118.373 118.373 118.563 -0.190 RESID 132 (L): HA 3.720 3.720 3.921 -0.201 RESID 132 (L): C 178.439 178.439 179.624 -1.185 RESID 132 (L): CA 54.750 54.750 57.669 -2.919 RESID 132 (L): CB 37.945 37.945 40.999 -3.054 RESID 132 (L): H 8.393 8.393 7.912 0.481 RESID 133 (Q): N 121.342 121.342 118.142 3.200 RESID 133 (Q): HA 4.671 4.671 4.306 0.365 RESID 133 (Q): C 174.767 174.767 178.426 -3.659 RESID 133 (Q): CA 55.942 55.942 59.086 -3.144 RESID 133 (Q): CB 26.894 26.894 28.315 -1.421 RESID 133 (Q): H 8.879 8.879 8.439 0.440 RESID 134 (A): N 121.096 121.096 121.564 -0.468 RESID 134 (A): HA 4.157 4.157 4.180 -0.023 RESID 134 (A): C 177.346 177.346 178.577 -1.231 RESID 134 (A): CA 52.093 52.093 54.109 -2.016 RESID 134 (A): CB 16.159 16.159 18.434 -2.275 RESID 134 (A): H 7.446 7.446 7.446 -0.000 RESID 135 (D): N 114.176 114.176 118.689 -4.513 RESID 135 (D): HA 4.781 4.781 4.681 0.100 RESID 135 (D): C 175.627 175.627 177.621 -1.994 RESID 135 (D): CA 53.144 53.144 56.072 -2.928 RESID 135 (D): CB 40.130 40.130 42.492 -2.362 RESID 135 (D): H 8.422 8.422 8.666 -0.244 RESID 136 (C): N 114.632 114.632 117.447 -2.815 RESID 136 (C): HA 4.115 4.115 4.554 -0.439 RESID 136 (C): C 171.829 171.829 175.478 -3.649 RESID 136 (C): CA 54.206 54.206 58.554 -4.348 RESID 136 (C): CB 26.851 26.851 28.701 -1.850 RESID 136 (C): H 7.675 7.675 7.828 -0.153 RESID 137 (G): N 106.852 106.852 107.833 -0.981 RESID 137 (G): C 171.901 171.901 174.161 -2.260 RESID 137 (G): CA 43.718 43.718 45.652 -1.934 RESID 137 (G): H 7.829 7.829 7.721 0.108 RESID 138 (F): N 120.603 120.603 121.323 -0.720 RESID 138 (F): HA 4.484 4.484 4.197 0.287 RESID 138 (F): C 171.363 171.363 174.570 -3.207 RESID 138 (F): CA 55.646 55.646 58.030 -2.384 RESID 138 (F): CB 38.335 38.335 39.130 -0.796 RESID 138 (F): H 7.339 7.339 8.075 -0.736 RESID 139 (D): N 133.493 133.493 129.620 3.873 RESID 139 (D): HA 4.649 4.649 4.593 0.056 RESID 139 (D): C 173.524 173.524 176.135 -2.611 RESID 139 (D): CA 49.009 49.009 53.174 -4.165 RESID 139 (D): CB 39.445 39.445 41.109 -1.664 RESID 139 (D): H 10.624 10.624 8.108 2.516 RESID 140 (K): N 124.540 124.540 124.153 0.387 RESID 140 (K): HA 3.972 3.972 3.619 0.353 RESID 140 (K): C 174.182 174.182 177.231 -3.049 RESID 140 (K): CA 55.738 55.738 58.280 -2.542 RESID 140 (K): CB 29.829 29.829 31.932 -2.103 RESID 140 (K): H 8.858 8.858 7.852 1.006 RESID 141 (T): N 109.766 109.766 109.888 -0.122 RESID 141 (T): HA 4.200 4.200 4.210 -0.010 RESID 141 (T): C 172.694 172.694 175.721 -3.027 RESID 141 (T): CA 60.690 60.690 64.558 -3.868 RESID 141 (T): CB 66.700 66.700 68.998 -2.298 RESID 141 (T): H 8.477 8.477 7.730 0.747 RESID 142 (K): N 118.834 118.834 118.202 0.632 RESID 142 (K): HA 4.293 4.293 4.369 -0.076 RESID 142 (K): C 173.009 173.009 175.656 -2.647 RESID 142 (K): CA 53.557 53.557 56.475 -2.918 RESID 142 (K): CB 33.173 33.173 34.326 -1.153 RESID 142 (K): H 7.078 7.078 7.661 -0.583 RESID 143 (H): N 121.743 121.743 116.997 4.746 RESID 143 (H): HA 5.411 5.411 5.119 0.292 RESID 143 (H): C 170.614 170.614 173.463 -2.849 RESID 143 (H): CA 51.177 51.177 55.546 -4.369 RESID 143 (H): CB 33.980 33.980 33.825 0.155 RESID 143 (H): H 8.044 8.044 8.062 -0.018 RESID 144 (D): N 118.538 118.538 119.481 -0.943 RESID 144 (D): HA 5.194 5.194 5.352 -0.158 RESID 144 (D): C 171.326 171.326 174.443 -3.117 RESID 144 (D): CA 50.729 50.729 53.253 -2.524 RESID 144 (D): CB 44.169 44.169 45.356 -1.187 RESID 144 (D): H 9.037 9.037 9.231 -0.194 RESID 145 (L): N 123.222 123.222 124.395 -1.173 RESID 145 (L): HA 5.195 5.195 5.076 0.119 RESID 145 (L): C 172.097 172.097 174.845 -2.748 RESID 145 (L): CA 50.489 50.489 54.064 -3.575 RESID 145 (L): CB 42.073 42.073 43.885 -1.812 RESID 145 (L): H 9.211 9.211 9.040 0.171 RESID 146 (Y): N 124.523 124.523 126.147 -1.624 RESID 146 (Y): HA 5.125 5.125 5.592 -0.467 RESID 146 (Y): C 172.960 172.960 174.590 -1.630 RESID 146 (Y): CA 54.224 54.224 56.395 -2.171 RESID 146 (Y): CB 39.521 39.521 41.897 -2.376 RESID 146 (Y): H 9.729 9.729 9.421 0.308 RESID 147 (Y): N 120.278 120.278 123.094 -2.816 RESID 147 (Y): HA 4.981 4.981 4.952 0.029 RESID 147 (Y): C 172.603 172.603 174.981 -2.378 RESID 147 (Y): CA 53.023 53.023 56.285 -3.262 RESID 147 (Y): CB 37.861 37.861 42.449 -4.588 RESID 147 (Y): H 8.847 8.847 9.221 -0.374 RESID 148 (N): N 127.571 127.571 127.186 0.385 RESID 148 (N): HA 3.931 3.931 4.037 -0.106 RESID 148 (N): C 171.666 171.666 174.764 -3.098 RESID 148 (N): CA 52.146 52.146 53.781 -1.635 RESID 148 (N): CB 33.744 33.744 37.630 -3.886 RESID 148 (N): H 9.240 9.240 8.938 0.302 RESID 149 (M): N 114.800 114.800 110.444 4.356 RESID 149 (M): HA 4.332 4.332 4.168 0.164 RESID 149 (M): C 172.569 172.569 174.806 -2.237 RESID 149 (M): CA 53.375 53.375 56.834 -3.459 RESID 149 (M): CB 29.579 29.579 30.891 -1.312 RESID 149 (M): H 8.435 8.435 8.397 0.038 RESID 150 (D): N 120.771 120.771 119.047 1.724 RESID 150 (D): HA 4.901 4.901 5.002 -0.101 RESID 150 (D): C 171.523 171.523 174.021 -2.498 RESID 150 (D): CA 50.774 50.774 52.158 -1.384 RESID 150 (D): CB 40.618 40.618 44.422 -3.804 RESID 150 (D): H 8.049 8.049 7.860 0.189 RESID 151 (I): N 122.426 122.426 120.991 1.435 RESID 151 (I): HA 3.432 3.432 3.751 -0.319 RESID 151 (I): C 173.911 173.911 175.837 -1.926 RESID 151 (I): CA 58.923 58.923 61.104 -2.181 RESID 151 (I): CB 36.323 36.323 38.194 -1.871 RESID 151 (I): H 8.167 8.167 8.199 -0.032 RESID 152 (L): N 130.060 130.060 129.283 0.777 RESID 152 (L): HA 4.347 4.347 4.291 0.056 RESID 152 (L): C 171.941 171.941 176.098 -4.157 RESID 152 (L): CA 50.434 50.434 54.077 -3.643 RESID 152 (L): CB 39.131 39.131 42.349 -3.218 RESID 152 (L): H 8.879 8.879 8.831 0.048 RESID 153 (D): N 123.724 123.724 124.762 -1.038 RESID 153 (D): HA 4.401 4.401 4.556 -0.155 RESID 153 (D): C 173.776 173.776 176.761 -2.985 RESID 153 (D): CA 51.498 51.498 53.807 -2.309 RESID 153 (D): CB 39.232 39.232 41.248 -2.016 RESID 153 (D): H 8.263 8.263 8.785 -0.522 RESID 154 (S): N 118.520 118.520 122.024 -3.504 RESID 154 (S): HA 3.946 3.946 4.266 -0.320 RESID 154 (S): C 171.147 171.147 175.181 -4.034 RESID 154 (S): CA 57.414 57.414 60.239 -2.825 RESID 154 (S): CB 60.625 60.625 63.162 -2.537 RESID 154 (S): H 8.148 8.148 8.694 -0.546 RESID 155 (N): N 117.858 117.858 118.953 -1.095 RESID 155 (N): HA 4.669 4.669 4.826 -0.157 RESID 155 (N): C 173.214 173.214 174.757 -1.543 RESID 155 (N): CA 50.617 50.617 52.900 -2.283 RESID 155 (N): CB 36.386 36.386 39.727 -3.341 RESID 155 (N): H 8.447 8.447 8.377 0.070 RESID 156 (R): N 120.412 120.412 119.729 0.683 RESID 156 (R): HA 4.275 4.275 4.471 -0.196 RESID 156 (R): C 173.254 173.254 175.656 -2.402 RESID 156 (R): CA 54.165 54.165 56.276 -2.111 RESID 156 (R): CB 28.513 28.513 30.932 -2.419 RESID 156 (R): H 7.573 7.573 7.623 -0.050 RESID 157 (T): N 111.331 111.331 117.087 -5.756 RESID 157 (T): HA 4.299 4.299 4.387 -0.088 RESID 157 (T): C 171.802 171.802 174.726 -2.924 RESID 157 (T): CA 58.545 58.545 61.463 -2.918 RESID 157 (T): CB 66.406 66.406 68.431 -2.025 RESID 157 (T): H 8.074 8.074 8.464 -0.390 RESID 158 (Q): N 121.132 121.132 120.286 0.846 RESID 158 (Q): HA 4.300 4.300 4.576 -0.276 RESID 158 (Q): C 171.791 171.791 175.262 -3.471 RESID 158 (Q): CA 54.040 54.040 56.294 -2.254 RESID 158 (Q): CB 28.518 28.518 30.254 -1.736 RESID 158 (Q): H 7.212 7.212 7.867 -0.655 RESID 159 (S): N 116.035 116.035 114.862 1.173 RESID 159 (S): HA 4.914 4.914 4.960 -0.046 RESID 159 (S): C 172.686 172.686 176.212 -3.526 RESID 159 (S): CA 53.828 53.828 57.853 -4.025 RESID 159 (S): CB 63.291 63.291 64.905 -1.614 RESID 159 (S): H 8.675 8.675 8.903 -0.228 RESID 160 (L): N 117.232 117.232 123.818 -6.586 RESID 160 (L): HA 3.750 3.750 3.866 -0.116 RESID 160 (L): C 176.536 176.536 178.396 -1.860 RESID 160 (L): CA 55.384 55.384 58.207 -2.823 RESID 160 (L): CB 36.695 36.695 41.413 -4.718 RESID 160 (L): H 8.165 8.165 8.864 -0.699 RESID 161 (K): N 117.371 117.371 119.766 -2.395 RESID 161 (K): HA 3.996 3.996 3.914 0.082 RESID 161 (K): C 177.885 177.885 178.482 -0.597 RESID 161 (K): CA 56.215 56.215 59.481 -3.266 RESID 161 (K): CB 30.046 30.046 32.324 -2.278 RESID 161 (K): H 8.279 8.279 8.158 0.121 RESID 162 (E): N 121.556 121.556 117.887 3.669 RESID 162 (E): HA 3.888 3.888 4.137 -0.249 RESID 162 (E): C 175.783 175.783 178.039 -2.256 RESID 162 (E): CA 56.189 56.189 58.130 -1.941 RESID 162 (E): CB 27.097 27.097 29.540 -2.443 RESID 162 (E): H 7.785 7.785 7.645 0.140 RESID 163 (L): N 118.309 118.309 116.786 1.523 RESID 163 (L): HA 4.077 4.077 4.375 -0.298 RESID 163 (L): C 174.035 174.035 177.475 -3.440 RESID 163 (L): CA 52.855 52.855 54.746 -1.891 RESID 163 (L): CB 39.739 39.739 42.314 -2.575 RESID 163 (L): H 7.761 7.761 7.384 0.377 RESID 164 (G): N 105.113 105.113 105.921 -0.808 RESID 164 (G): C 171.419 171.419 174.120 -2.701 RESID 164 (G): CA 42.400 42.400 45.042 -2.642 RESID 164 (G): H 7.541 7.541 7.494 0.047 RESID 165 (L): N 119.694 119.694 121.043 -1.349 RESID 165 (L): HA 4.099 4.099 4.751 -0.652 RESID 165 (L): C 173.046 173.046 176.348 -3.302 RESID 165 (L): CA 53.143 53.143 55.064 -1.921 RESID 165 (L): CB 39.851 39.851 42.500 -2.649 RESID 165 (L): H 7.092 7.092 7.381 -0.289 RESID 166 (K): N 120.238 120.238 119.573 0.665 RESID 166 (K): HA 4.479 4.479 4.794 -0.315 RESID 166 (K): C 172.130 172.130 176.835 -4.705 RESID 166 (K): CA 51.673 51.673 54.819 -3.146 RESID 166 (K): CB 32.767 32.767 34.701 -1.934 RESID 166 (K): H 8.762 8.762 9.142 -0.380 RESID 167 (T): N 112.584 112.584 113.375 -0.791 RESID 167 (T): HA 4.099 4.099 4.351 -0.252 RESID 167 (T): C 171.075 171.075 174.774 -3.699 RESID 167 (T): CA 61.596 61.596 63.699 -2.103 RESID 167 (T): CB 66.846 66.846 68.597 -1.751 RESID 167 (T): H 8.193 8.193 8.654 -0.461 RESID 168 (D): N 120.502 120.502 118.093 2.409 RESID 168 (D): HA 4.449 4.449 4.756 -0.307 RESID 168 (D): C 172.811 172.811 174.971 -2.160 RESID 168 (D): CA 53.643 53.643 54.069 -0.426 RESID 168 (D): CB 36.760 36.760 41.013 -4.253 RESID 168 (D): H 8.875 8.875 8.366 0.509 RESID 169 (D): N 121.364 121.364 121.376 -0.012 RESID 169 (D): HA 4.816 4.816 4.937 -0.121 RESID 169 (D): C 171.282 171.282 174.790 -3.508 RESID 169 (D): CA 52.436 52.436 54.260 -1.823 RESID 169 (D): CB 40.506 40.506 42.942 -2.436 RESID 169 (D): H 7.871 7.871 7.826 0.045 RESID 170 (L): N 121.018 121.018 122.300 -1.282 RESID 170 (L): HA 5.205 5.205 5.294 -0.089 RESID 170 (L): C 173.496 173.496 175.084 -1.588 RESID 170 (L): CA 50.766 50.766 53.960 -3.194 RESID 170 (L): CB 42.906 42.906 44.893 -1.987 RESID 170 (L): H 8.097 8.097 8.534 -0.437 RESID 171 (L): N 124.862 124.862 124.583 0.279 RESID 171 (L): HA 5.173 5.173 5.082 0.091 RESID 171 (L): C 172.309 172.309 175.301 -2.992 RESID 171 (L): CA 50.683 50.683 52.893 -2.210 RESID 171 (L): CB 42.003 42.003 44.424 -2.421 RESID 171 (L): H 8.832 8.832 9.114 -0.282 RESID 172 (L): N 120.993 120.993 122.707 -1.714 RESID 172 (L): HA 5.442 5.442 5.336 0.106 RESID 172 (L): C 173.470 173.470 176.247 -2.777 RESID 172 (L): CA 50.643 50.643 53.423 -2.780 RESID 172 (L): CB 42.887 42.887 45.203 -2.317 RESID 172 (L): H 8.749 8.749 8.777 -0.028 RESID 173 (I): N 122.853 122.853 122.629 0.224 RESID 173 (I): HA 4.767 4.767 4.783 -0.016 RESID 173 (I): C 172.167 172.167 175.067 -2.900 RESID 173 (I): CA 58.772 58.772 59.592 -0.820 RESID 173 (I): CB 37.255 37.255 36.985 0.270 RESID 173 (I): H 8.995 8.995 8.939 0.056 RESID 174 (R): N 123.857 123.857 127.803 -3.946 RESID 174 (R): HA 4.677 4.677 4.837 -0.160 RESID 174 (R): C 172.976 172.976 174.807 -1.831 RESID 174 (R): CA 51.432 51.432 54.091 -2.659 RESID 174 (R): CB 32.071 32.071 34.986 -2.916 RESID 174 (R): H 8.719 8.719 9.267 -0.548 RESID 175 (G): N 107.316 107.316 108.730 -1.414 RESID 175 (G): C 171.907 171.907 173.198 -1.291 RESID 175 (G): CA 42.856 42.856 44.268 -1.412 RESID 175 (G): H 8.819 8.819 8.642 0.177 RESID 176 (K): N 123.236 123.236 123.217 0.019 RESID 176 (K): HA 4.186 4.186 4.724 -0.538 RESID 176 (K): C 174.264 174.264 175.757 -1.493 RESID 176 (K): CA 54.457 54.457 54.190 0.267 RESID 176 (K): CB 30.881 30.881 35.673 -4.792 RESID 176 (K): H 7.892 7.892 8.335 -0.443 RESID 177 (I): N 123.107 123.107 122.529 0.578 RESID 177 (I): HA 4.125 4.125 4.093 0.032 RESID 177 (I): C 173.624 173.624 175.832 -2.208 RESID 177 (I): CA 58.457 58.457 61.127 -2.670 RESID 177 (I): CB 35.974 35.974 37.863 -1.889 RESID 177 (I): H 8.336 8.336 8.380 -0.044 RESID 178 (S): N 119.794 119.794 123.370 -3.576 RESID 178 (S): HA 4.412 4.412 4.380 0.032 RESID 178 (S): C 171.390 171.390 174.325 -2.935 RESID 178 (S): CA 55.133 55.133 58.161 -3.028 RESID 178 (S): CB 61.209 61.209 63.910 -2.701 RESID 178 (S): H 8.321 8.321 8.301 0.020 RESID 179 (N): N 121.785 121.785 120.335 1.450 RESID 179 (N): HA 4.739 4.739 4.844 -0.105 RESID 179 (N): C 171.591 171.591 174.216 -2.625 RESID 179 (N): CA 50.627 50.627 52.685 -2.058 RESID 179 (N): CB 36.475 36.475 40.830 -4.355 RESID 179 (N): H 8.434 8.434 8.464 -0.030 N HA C CA CB H RESID 97 (E): -1.882 -0.129 -3.992 -3.244 -2.583 -0.252 RESID 98 (G): -0.252 ----- -4.035 -3.997 ----- -0.611 RESID 99 (R): -0.970 -0.440 -1.171 -1.468 -3.178 0.430 RESID 100 (H): 2.515 -0.287 -3.790 -2.860 -4.102 0.750 RESID 101 (M): 0.524 -0.276 -3.987 -2.456 -3.319 -0.082 RESID 102 (D): -0.434 0.063 -2.542 -3.480 -2.666 -0.032 RESID 103 (L): -4.011 0.208 -3.156 -3.109 -0.599 0.259 RESID 104 (T): -2.940 0.030 -4.155 -2.928 -2.072 -0.208 RESID 105 (I): -1.315 0.145 -2.840 -2.964 -2.569 0.728 RESID 106 (S): 1.244 -0.080 -2.074 -3.876 -4.157 -0.035 RESID 107 (N): 0.204 0.126 -2.855 -3.560 -3.142 -0.136 RESID 108 (E): -2.268 -0.189 -2.463 -2.836 -2.187 0.003 RESID 109 (L): -0.511 -0.013 -1.684 -2.298 -4.788 0.515 RESID 110 (T): -1.392 -0.109 -2.063 -3.457 -2.533 -0.538 RESID 111 (G): 2.086 ----- -3.417 -2.153 ----- 0.253 RESID 112 (E): -1.613 -0.172 -3.737 -2.648 -1.069 -0.303 RESID 113 (I): 0.441 0.340 -3.599 -2.325 -0.575 -0.158 RESID 114 (Y): 0.977 0.044 -4.939 -3.440 -1.405 0.365 RESID 115 (G): 1.984 ----- -3.726 -3.050 ----- -0.261 RESID 116 (P): ----- 0.123 -2.326 -3.063 -0.417 ----- RESID 117 (I): 3.228 -0.244 -4.035 -2.348 -3.269 0.857 RESID 118 (E): -0.502 0.502 -2.579 -3.834 -1.500 -0.350 RESID 119 (V): -0.038 -0.051 -2.187 -3.723 -2.641 0.101 RESID 120 (S): 0.194 -0.832 -2.688 -0.707 -4.094 -0.463 RESID 121 (E): -0.275 -0.032 -4.964 -3.626 -2.839 -0.070 RESID 122 (D): -4.434 -0.065 -2.698 -2.231 -2.271 0.019 RESID 123 (M): 1.349 -0.275 -2.344 -2.357 -2.068 -0.099 RESID 124 (A): 0.533 -0.365 -0.515 -2.157 -3.385 0.310 RESID 125 (L): 1.784 -0.247 -2.615 -2.719 -4.673 -0.326 RESID 126 (T): -2.549 -0.293 -1.824 -3.145 -3.173 -0.798 RESID 127 (D): -1.088 0.067 -2.144 -2.569 -2.350 -0.886 RESID 128 (L): 2.613 0.049 -2.543 -2.576 -4.049 -0.291 RESID 129 (I): 0.621 -0.361 -2.715 -3.391 -4.440 0.533 RESID 130 (A): -1.629 0.219 -1.400 -2.533 -3.316 -0.598 RESID 131 (L): 2.383 0.040 -2.445 -1.825 -2.695 -0.350 RESID 132 (L): -0.190 -0.201 -1.185 -2.919 -3.054 0.481 RESID 133 (Q): 3.200 0.365 -3.659 -3.144 -1.421 0.440 RESID 134 (A): -0.468 -0.023 -1.231 -2.016 -2.275 -0.000 RESID 135 (D): -4.513 0.100 -1.994 -2.928 -2.362 -0.244 RESID 136 (C): -2.815 -0.439 -3.649 -4.348 -1.850 -0.153 RESID 137 (G): -0.981 ----- -2.260 -1.934 ----- 0.108 RESID 138 (F): -0.720 0.287 -3.207 -2.384 -0.796 -0.736 RESID 139 (D): 3.873 0.056 -2.611 -4.165 -1.664 2.516 RESID 140 (K): 0.387 0.353 -3.049 -2.542 -2.103 1.006 RESID 141 (T): -0.122 -0.010 -3.027 -3.868 -2.298 0.747 RESID 142 (K): 0.632 -0.076 -2.647 -2.918 -1.153 -0.583 RESID 143 (H): 4.746 0.292 -2.849 -4.369 0.155 -0.018 RESID 144 (D): -0.943 -0.158 -3.117 -2.524 -1.187 -0.194 RESID 145 (L): -1.173 0.119 -2.748 -3.575 -1.812 0.171 RESID 146 (Y): -1.624 -0.467 -1.630 -2.171 -2.376 0.308 RESID 147 (Y): -2.816 0.029 -2.378 -3.262 -4.588 -0.374 RESID 148 (N): 0.385 -0.106 -3.098 -1.635 -3.886 0.302 RESID 149 (M): 4.356 0.164 -2.237 -3.459 -1.312 0.038 RESID 150 (D): 1.724 -0.101 -2.498 -1.384 -3.804 0.189 RESID 151 (I): 1.435 -0.319 -1.926 -2.181 -1.871 -0.032 RESID 152 (L): 0.777 0.056 -4.157 -3.643 -3.218 0.048 RESID 153 (D): -1.038 -0.155 -2.985 -2.309 -2.016 -0.522 RESID 154 (S): -3.504 -0.320 -4.034 -2.825 -2.537 -0.546 RESID 155 (N): -1.095 -0.157 -1.543 -2.283 -3.341 0.070 RESID 156 (R): 0.683 -0.196 -2.402 -2.111 -2.419 -0.050 RESID 157 (T): -5.756 -0.088 -2.924 -2.918 -2.025 -0.390 RESID 158 (Q): 0.846 -0.276 -3.471 -2.254 -1.736 -0.655 RESID 159 (S): 1.173 -0.046 -3.526 -4.025 -1.614 -0.228 RESID 160 (L): -6.586 -0.116 -1.860 -2.823 -4.718 -0.699 RESID 161 (K): -2.395 0.082 -0.597 -3.266 -2.278 0.121 RESID 162 (E): 3.669 -0.249 -2.256 -1.941 -2.443 0.140 RESID 163 (L): 1.523 -0.298 -3.440 -1.891 -2.575 0.377 RESID 164 (G): -0.808 ----- -2.701 -2.642 ----- 0.047 RESID 165 (L): -1.349 -0.652 -3.302 -1.921 -2.649 -0.289 RESID 166 (K): 0.665 -0.315 -4.705 -3.146 -1.934 -0.380 RESID 167 (T): -0.791 -0.252 -3.699 -2.103 -1.751 -0.461 RESID 168 (D): 2.409 -0.307 -2.160 -0.426 -4.253 0.509 RESID 169 (D): -0.012 -0.121 -3.508 -1.823 -2.436 0.045 RESID 170 (L): -1.282 -0.089 -1.588 -3.194 -1.987 -0.437 RESID 171 (L): 0.279 0.091 -2.992 -2.210 -2.421 -0.282 RESID 172 (L): -1.714 0.106 -2.777 -2.780 -2.317 -0.028 RESID 173 (I): 0.224 -0.016 -2.900 -0.820 0.270 0.056 RESID 174 (R): -3.946 -0.160 -1.831 -2.659 -2.916 -0.548 RESID 175 (G): -1.414 ----- -1.291 -1.412 ----- 0.177 RESID 176 (K): 0.019 -0.538 -1.493 0.267 -4.792 -0.443 RESID 177 (I): 0.578 0.032 -2.208 -2.670 -1.889 -0.044 RESID 178 (S): -3.576 0.032 -2.935 -3.028 -2.701 0.020 RESID 179 (N): 1.450 -0.105 -2.625 -2.058 -4.355 -0.030 DATA CS_STAT_INFO N RMS: 2.186 ppm Count: 83 Average Difference: 0.278 +/- 2.182 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 90 Average Difference: 0.071 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 2.885 ppm Count: 84 Average Difference: 2.735 +/- 0.926 ppm DATA CS_STAT_INFO CA RMS: 2.796 ppm Count: 84 Average Difference: 2.662 +/- 0.859 ppm DATA CS_STAT_INFO CB RMS: 2.760 ppm Count: 78 Average Difference: 2.507 +/- 1.160 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 83 Average Difference: 0.031 +/- 0.489 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 118.970 4.399 RESID 96 (I): HA 4.028 4.028 4.494 -0.466 RESID 96 (I): C 173.090 173.090 174.396 -1.306 RESID 96 (I): CA 58.179 58.179 60.440 -2.261 RESID 96 (I): CB 35.986 35.986 40.101 -4.115 RESID 96 (I): H 7.966 7.966 8.263 -0.297 RESID 97 (E): N 125.407 125.407 120.370 5.037 RESID 97 (E): HA 4.223 4.223 4.679 -0.456 RESID 97 (E): C 173.962 173.962 175.962 -2.000 RESID 97 (E): CA 53.771 53.771 56.018 -2.247 RESID 97 (E): CB 27.694 27.694 31.923 -4.229 RESID 97 (E): H 8.445 8.445 8.534 -0.089 RESID 98 (G): N 110.529 110.529 110.119 0.410 RESID 98 (G): C 171.069 171.069 174.439 -3.370 RESID 98 (G): CA 42.322 42.322 44.433 -2.111 RESID 98 (G): H 8.333 8.333 8.650 -0.317 RESID 99 (R): N 120.647 120.647 116.277 4.370 RESID 99 (R): HA 4.193 4.193 3.916 0.277 RESID 99 (R): C 173.490 173.490 174.662 -1.172 RESID 99 (R): CA 53.749 53.749 56.893 -3.144 RESID 99 (R): CB 27.949 27.949 28.571 -0.622 RESID 99 (R): H 8.388 8.388 8.351 0.037 RESID 100 (H): N 120.797 120.797 115.498 5.299 RESID 100 (H): HA 5.215 5.215 5.452 -0.237 RESID 100 (H): C 170.919 170.919 175.073 -4.154 RESID 100 (H): CA 51.853 51.853 54.239 -2.385 RESID 100 (H): CB 28.876 28.876 32.876 -4.000 RESID 100 (H): H 8.427 8.427 7.958 0.469 RESID 101 (M): N 118.999 118.999 119.620 -0.621 RESID 101 (M): HA 4.600 4.600 4.828 -0.228 RESID 101 (M): C 170.000 170.000 173.891 -3.891 RESID 101 (M): CA 51.785 51.785 54.249 -2.464 RESID 101 (M): CB 33.540 33.540 36.577 -3.037 RESID 101 (M): H 9.123 9.123 9.138 -0.015 RESID 102 (D): N 122.054 122.054 122.428 -0.374 RESID 102 (D): HA 5.491 5.491 5.335 0.156 RESID 102 (D): C 173.413 173.413 175.304 -1.891 RESID 102 (D): CA 50.320 50.320 54.081 -3.761 RESID 102 (D): CB 39.722 39.722 42.650 -2.928 RESID 102 (D): H 8.469 8.469 8.527 -0.058 RESID 103 (L): N 122.521 122.521 126.500 -3.979 RESID 103 (L): HA 5.046 5.046 4.878 0.168 RESID 103 (L): C 173.374 173.374 176.370 -2.996 RESID 103 (L): CA 50.607 50.607 53.638 -3.031 RESID 103 (L): CB 43.482 43.482 44.783 -1.301 RESID 103 (L): H 8.906 8.906 8.704 0.202 RESID 104 (T): N 118.388 118.388 121.320 -2.932 RESID 104 (T): HA 4.742 4.742 4.728 0.014 RESID 104 (T): C 169.447 169.447 173.444 -3.997 RESID 104 (T): CA 59.633 59.633 62.408 -2.775 RESID 104 (T): CB 67.582 67.582 69.833 -2.251 RESID 104 (T): H 8.252 8.252 8.647 -0.395 RESID 105 (I): N 125.507 125.507 126.634 -1.127 RESID 105 (I): HA 5.101 5.101 4.775 0.326 RESID 105 (I): C 172.181 172.181 175.023 -2.842 RESID 105 (I): CA 55.943 55.943 59.268 -3.325 RESID 105 (I): CB 37.062 37.062 38.934 -1.873 RESID 105 (I): H 8.899 8.899 8.196 0.703 RESID 106 (S): N 121.089 121.089 121.969 -0.880 RESID 106 (S): HA 5.069 5.069 5.067 0.002 RESID 106 (S): C 170.721 170.721 172.898 -2.177 RESID 106 (S): CA 52.959 52.959 57.233 -4.274 RESID 106 (S): CB 61.679 61.679 66.425 -4.746 RESID 106 (S): H 9.002 9.002 9.291 -0.289 RESID 107 (N): N 125.868 125.868 123.870 1.998 RESID 107 (N): HA 4.979 4.979 4.942 0.037 RESID 107 (N): C 172.989 172.989 175.382 -2.393 RESID 107 (N): CA 49.736 49.736 52.435 -2.699 RESID 107 (N): CB 36.444 36.444 38.715 -2.271 RESID 107 (N): H 8.925 8.925 9.247 -0.322 RESID 108 (E): N 125.394 125.394 126.151 -0.757 RESID 108 (E): HA 4.056 4.056 4.048 0.008 RESID 108 (E): C 175.116 175.116 177.202 -2.086 RESID 108 (E): CA 55.648 55.648 58.836 -3.188 RESID 108 (E): CB 27.700 27.700 29.360 -1.660 RESID 108 (E): H 8.812 8.812 8.391 0.421 RESID 109 (L): N 118.962 118.962 117.631 1.331 RESID 109 (L): HA 4.237 4.237 4.221 0.016 RESID 109 (L): C 176.749 176.749 178.236 -1.487 RESID 109 (L): CA 54.582 54.582 56.603 -2.021 RESID 109 (L): CB 37.973 37.973 42.634 -4.661 RESID 109 (L): H 8.451 8.451 7.641 0.810 RESID 110 (T): N 106.273 106.273 106.764 -0.491 RESID 110 (T): HA 4.347 4.347 4.458 -0.111 RESID 110 (T): C 173.847 173.847 175.896 -2.049 RESID 110 (T): CA 58.381 58.381 61.829 -3.448 RESID 110 (T): CB 67.866 67.866 71.003 -3.137 RESID 110 (T): H 7.277 7.277 7.623 -0.346 RESID 111 (G): N 111.840 111.840 110.073 1.767 RESID 111 (G): C 171.299 171.299 174.625 -3.326 RESID 111 (G): CA 42.965 42.965 45.167 -2.202 RESID 111 (G): H 8.277 8.277 8.482 -0.205 RESID 112 (E): N 119.781 119.781 121.552 -1.771 RESID 112 (E): HA 4.164 4.164 4.415 -0.251 RESID 112 (E): C 171.995 171.995 175.469 -3.474 RESID 112 (E): CA 53.639 53.639 55.979 -2.340 RESID 112 (E): CB 29.521 29.521 30.977 -1.456 RESID 112 (E): H 7.529 7.529 7.862 -0.333 RESID 113 (I): N 122.444 122.444 120.258 2.186 RESID 113 (I): HA 4.703 4.703 4.476 0.227 RESID 113 (I): C 172.266 172.266 175.619 -3.353 RESID 113 (I): CA 56.970 56.970 60.249 -3.279 RESID 113 (I): CB 37.026 37.026 39.789 -2.763 RESID 113 (I): H 8.171 8.171 8.223 -0.052 RESID 114 (Y): N 128.112 128.112 126.340 1.772 RESID 114 (Y): HA 4.770 4.770 4.744 0.026 RESID 114 (Y): C 171.658 171.658 176.762 -5.104 RESID 114 (Y): CA 53.773 53.773 57.661 -3.888 RESID 114 (Y): CB 38.812 38.812 40.262 -1.450 RESID 114 (Y): H 9.437 9.437 9.143 0.294 RESID 115 (G): N 110.310 110.310 107.806 2.504 RESID 115 (G): C 168.928 168.928 172.527 -3.599 RESID 115 (G): CA 40.748 40.748 43.666 -2.918 RESID 115 (G): H 8.382 8.382 8.709 -0.327 RESID 116 (P): HA 4.636 4.636 4.489 0.147 RESID 116 (P): C 173.928 173.928 176.280 -2.352 RESID 116 (P): CA 59.684 59.684 62.797 -3.113 RESID 116 (P): CB 31.606 31.606 31.693 -0.087 RESID 117 (I): N 123.634 123.634 120.938 2.696 RESID 117 (I): HA 4.341 4.341 4.537 -0.196 RESID 117 (I): C 171.195 171.195 175.183 -3.988 RESID 117 (I): CA 57.024 57.024 59.646 -2.622 RESID 117 (I): CB 37.275 37.275 40.332 -3.057 RESID 117 (I): H 9.534 9.534 8.630 0.904 RESID 118 (E): N 125.901 125.901 127.140 -1.239 RESID 118 (E): HA 5.016 5.016 4.404 0.612 RESID 118 (E): C 173.573 173.573 175.597 -2.024 RESID 118 (E): CA 52.809 52.809 56.132 -3.323 RESID 118 (E): CB 27.887 27.887 29.708 -1.821 RESID 118 (E): H 8.296 8.296 8.598 -0.302 RESID 119 (V): N 119.239 119.239 119.836 -0.597 RESID 119 (V): HA 4.615 4.615 4.482 0.133 RESID 119 (V): C 172.108 172.108 173.952 -1.844 RESID 119 (V): CA 55.743 55.743 58.783 -3.040 RESID 119 (V): CB 32.959 32.959 35.763 -2.804 RESID 119 (V): H 8.979 8.979 8.694 0.285 RESID 120 (S): N 114.845 114.845 114.998 -0.153 RESID 120 (S): HA 4.383 4.383 5.356 -0.973 RESID 120 (S): C 173.572 173.572 176.400 -2.828 RESID 120 (S): CA 54.569 54.569 55.571 -1.002 RESID 120 (S): CB 61.278 61.278 65.388 -4.111 RESID 120 (S): H 8.171 8.171 8.538 -0.367 RESID 121 (E): N 124.493 124.493 124.809 -0.316 RESID 121 (E): HA 4.033 4.033 4.076 -0.043 RESID 121 (E): C 171.865 171.865 176.763 -4.898 RESID 121 (E): CA 55.546 55.546 59.116 -3.570 RESID 121 (E): CB 26.688 26.688 29.624 -2.936 RESID 121 (E): H 8.474 8.474 8.629 -0.155 RESID 122 (D): N 114.875 114.875 118.769 -3.894 RESID 122 (D): HA 4.643 4.643 4.729 -0.086 RESID 122 (D): C 172.956 172.956 175.653 -2.697 RESID 122 (D): CA 51.240 51.240 52.775 -1.535 RESID 122 (D): CB 38.661 38.661 41.293 -2.632 RESID 122 (D): H 7.755 7.755 7.698 0.057 RESID 123 (M): N 122.256 122.256 120.460 1.796 RESID 123 (M): HA 3.990 3.990 4.390 -0.400 RESID 123 (M): C 172.097 172.097 174.638 -2.541 RESID 123 (M): CA 53.909 53.909 56.300 -2.392 RESID 123 (M): CB 31.724 31.724 34.151 -2.427 RESID 123 (M): H 7.401 7.401 7.397 0.004 RESID 124 (A): N 127.989 127.989 126.892 1.097 RESID 124 (A): HA 4.185 4.185 4.654 -0.469 RESID 124 (A): C 177.582 177.582 178.134 -0.552 RESID 124 (A): CA 49.111 49.111 51.174 -2.063 RESID 124 (A): CB 16.897 16.897 20.360 -3.463 RESID 124 (A): H 8.852 8.852 8.465 0.387 RESID 125 (L): N 124.744 124.744 122.683 2.061 RESID 125 (L): HA 3.810 3.810 4.085 -0.275 RESID 125 (L): C 175.807 175.807 178.441 -2.634 RESID 125 (L): CA 55.705 55.705 58.412 -2.707 RESID 125 (L): CB 37.002 37.002 41.690 -4.688 RESID 125 (L): H 8.624 8.624 8.980 -0.356 RESID 126 (T): N 107.639 107.639 109.813 -2.174 RESID 126 (T): HA 3.747 3.747 4.076 -0.329 RESID 126 (T): C 174.479 174.479 176.288 -1.809 RESID 126 (T): CA 62.482 62.482 65.394 -2.912 RESID 126 (T): CB 65.431 65.431 68.639 -3.208 RESID 126 (T): H 7.704 7.704 8.447 -0.743 RESID 127 (D): N 121.897 121.897 122.945 -1.048 RESID 127 (D): HA 4.600 4.600 4.532 0.068 RESID 127 (D): C 175.970 175.970 178.100 -2.130 RESID 127 (D): CA 54.281 54.281 56.821 -2.540 RESID 127 (D): CB 37.779 37.779 40.144 -2.365 RESID 127 (D): H 7.020 7.020 7.921 -0.901 RESID 128 (L): N 125.095 125.095 122.496 2.599 RESID 128 (L): HA 4.093 4.093 4.064 0.029 RESID 128 (L): C 175.625 175.625 178.174 -2.549 RESID 128 (L): CA 55.275 55.275 57.881 -2.606 RESID 128 (L): CB 37.801 37.801 41.860 -4.059 RESID 128 (L): H 7.775 7.775 8.124 -0.349 RESID 129 (I): N 119.087 119.087 118.573 0.514 RESID 129 (I): HA 3.171 3.171 3.738 -0.567 RESID 129 (I): C 174.699 174.699 177.552 -2.853 RESID 129 (I): CA 61.600 61.600 65.359 -3.759 RESID 129 (I): CB 33.160 33.160 37.381 -4.221 RESID 129 (I): H 8.506 8.506 7.965 0.541 RESID 130 (A): N 121.150 121.150 123.398 -2.248 RESID 130 (A): HA 4.229 4.229 4.062 0.167 RESID 130 (A): C 178.076 178.076 179.639 -1.563 RESID 130 (A): CA 52.675 52.675 55.259 -2.584 RESID 130 (A): CB 15.091 15.091 18.120 -3.029 RESID 130 (A): H 7.414 7.414 7.955 -0.541 RESID 131 (L): N 122.122 122.122 119.686 2.436 RESID 131 (L): HA 4.133 4.133 4.130 0.003 RESID 131 (L): C 175.953 175.953 178.417 -2.464 RESID 131 (L): CA 55.738 55.738 57.573 -1.835 RESID 131 (L): CB 39.175 39.175 41.967 -2.792 RESID 131 (L): H 7.411 7.411 7.744 -0.333 RESID 132 (L): N 118.373 118.373 119.225 -0.852 RESID 132 (L): HA 3.720 3.720 3.912 -0.192 RESID 132 (L): C 178.439 178.439 179.684 -1.245 RESID 132 (L): CA 54.750 54.750 57.833 -3.083 RESID 132 (L): CB 37.945 37.945 41.227 -3.282 RESID 132 (L): H 8.393 8.393 8.281 0.112 RESID 133 (Q): N 121.342 121.342 118.595 2.747 RESID 133 (Q): HA 4.671 4.671 4.234 0.437 RESID 133 (Q): C 174.767 174.767 178.438 -3.671 RESID 133 (Q): CA 55.942 55.942 58.875 -2.933 RESID 133 (Q): CB 26.894 26.894 28.628 -1.734 RESID 133 (Q): H 8.879 8.879 8.651 0.228 RESID 134 (A): N 121.096 121.096 121.107 -0.011 RESID 134 (A): HA 4.157 4.157 4.172 -0.015 RESID 134 (A): C 177.346 177.346 178.613 -1.267 RESID 134 (A): CA 52.093 52.093 54.051 -1.958 RESID 134 (A): CB 16.159 16.159 18.626 -2.467 RESID 134 (A): H 7.446 7.446 7.380 0.066 RESID 135 (D): N 114.176 114.176 118.257 -4.081 RESID 135 (D): HA 4.781 4.781 4.676 0.105 RESID 135 (D): C 175.627 175.627 177.652 -2.025 RESID 135 (D): CA 53.144 53.144 56.192 -3.048 RESID 135 (D): CB 40.130 40.130 42.215 -2.085 RESID 135 (D): H 8.422 8.422 8.560 -0.138 RESID 136 (C): N 114.632 114.632 116.340 -1.708 RESID 136 (C): HA 4.115 4.115 3.865 0.250 RESID 136 (C): C 171.829 171.829 175.658 -3.829 RESID 136 (C): CA 54.206 54.206 58.813 -4.607 RESID 136 (C): CB 26.851 26.851 27.679 -0.828 RESID 136 (C): H 7.675 7.675 7.533 0.142 RESID 137 (G): N 106.852 106.852 107.632 -0.780 RESID 137 (G): C 171.901 171.901 174.202 -2.301 RESID 137 (G): CA 43.718 43.718 45.732 -2.014 RESID 137 (G): H 7.829 7.829 7.676 0.153 RESID 138 (F): N 120.603 120.603 122.056 -1.453 RESID 138 (F): HA 4.484 4.484 4.642 -0.158 RESID 138 (F): C 171.363 171.363 174.460 -3.097 RESID 138 (F): CA 55.646 55.646 56.737 -1.091 RESID 138 (F): CB 38.335 38.335 39.294 -0.959 RESID 138 (F): H 7.339 7.339 7.897 -0.558 RESID 139 (D): N 133.493 133.493 128.407 5.086 RESID 139 (D): HA 4.649 4.649 4.515 0.134 RESID 139 (D): C 173.524 173.524 176.205 -2.681 RESID 139 (D): CA 49.009 49.009 52.162 -3.153 RESID 139 (D): CB 39.445 39.445 41.660 -2.215 RESID 139 (D): H 10.624 10.624 8.029 2.595 RESID 140 (K): N 124.540 124.540 125.633 -1.093 RESID 140 (K): HA 3.972 3.972 3.737 0.235 RESID 140 (K): C 174.182 174.182 176.767 -2.585 RESID 140 (K): CA 55.738 55.738 57.457 -1.719 RESID 140 (K): CB 29.829 29.829 31.516 -1.687 RESID 140 (K): H 8.858 8.858 8.182 0.676 RESID 141 (T): N 109.766 109.766 113.978 -4.212 RESID 141 (T): HA 4.200 4.200 4.262 -0.062 RESID 141 (T): C 172.694 172.694 174.867 -2.173 RESID 141 (T): CA 60.690 60.690 63.785 -3.095 RESID 141 (T): CB 66.700 66.700 69.549 -2.849 RESID 141 (T): H 8.477 8.477 8.093 0.384 RESID 142 (K): N 118.834 118.834 118.934 -0.100 RESID 142 (K): HA 4.293 4.293 4.329 -0.036 RESID 142 (K): C 173.009 173.009 176.456 -3.447 RESID 142 (K): CA 53.557 53.557 57.064 -3.507 RESID 142 (K): CB 33.173 33.173 34.244 -1.071 RESID 142 (K): H 7.078 7.078 7.503 -0.425 RESID 143 (H): N 121.743 121.743 116.724 5.019 RESID 143 (H): HA 5.411 5.411 5.180 0.231 RESID 143 (H): C 170.614 170.614 173.736 -3.122 RESID 143 (H): CA 51.177 51.177 54.858 -3.681 RESID 143 (H): CB 33.980 33.980 34.086 -0.106 RESID 143 (H): H 8.044 8.044 8.157 -0.113 RESID 144 (D): N 118.538 118.538 119.496 -0.958 RESID 144 (D): HA 5.194 5.194 5.367 -0.173 RESID 144 (D): C 171.326 171.326 174.122 -2.796 RESID 144 (D): CA 50.729 50.729 53.249 -2.520 RESID 144 (D): CB 44.169 44.169 45.393 -1.224 RESID 144 (D): H 9.037 9.037 9.361 -0.324 RESID 145 (L): N 123.222 123.222 123.282 -0.060 RESID 145 (L): HA 5.195 5.195 5.045 0.149 RESID 145 (L): C 172.097 172.097 174.762 -2.665 RESID 145 (L): CA 50.489 50.489 53.794 -3.305 RESID 145 (L): CB 42.073 42.073 44.477 -2.404 RESID 145 (L): H 9.211 9.211 8.948 0.263 RESID 146 (Y): N 124.523 124.523 125.544 -1.021 RESID 146 (Y): HA 5.125 5.125 5.608 -0.483 RESID 146 (Y): C 172.960 172.960 174.572 -1.612 RESID 146 (Y): CA 54.224 54.224 56.219 -1.995 RESID 146 (Y): CB 39.521 39.521 41.912 -2.391 RESID 146 (Y): H 9.729 9.729 9.386 0.343 RESID 147 (Y): N 120.278 120.278 123.418 -3.140 RESID 147 (Y): HA 4.981 4.981 4.914 0.067 RESID 147 (Y): C 172.603 172.603 174.897 -2.294 RESID 147 (Y): CA 53.023 53.023 56.578 -3.555 RESID 147 (Y): CB 37.861 37.861 42.438 -4.577 RESID 147 (Y): H 8.847 8.847 9.216 -0.369 RESID 148 (N): N 127.571 127.571 126.678 0.893 RESID 148 (N): HA 3.931 3.931 4.082 -0.151 RESID 148 (N): C 171.666 171.666 174.768 -3.102 RESID 148 (N): CA 52.146 52.146 53.721 -1.575 RESID 148 (N): CB 33.744 33.744 37.648 -3.904 RESID 148 (N): H 9.240 9.240 9.122 0.118 RESID 149 (M): N 114.800 114.800 110.615 4.185 RESID 149 (M): HA 4.332 4.332 4.187 0.145 RESID 149 (M): C 172.569 172.569 175.162 -2.593 RESID 149 (M): CA 53.375 53.375 57.146 -3.771 RESID 149 (M): CB 29.579 29.579 31.344 -1.765 RESID 149 (M): H 8.435 8.435 8.245 0.190 RESID 150 (D): N 120.771 120.771 119.903 0.868 RESID 150 (D): HA 4.901 4.901 5.069 -0.168 RESID 150 (D): C 171.523 171.523 174.352 -2.829 RESID 150 (D): CA 50.774 50.774 52.683 -1.909 RESID 150 (D): CB 40.618 40.618 44.394 -3.776 RESID 150 (D): H 8.049 8.049 7.777 0.272 RESID 151 (I): N 122.426 122.426 121.008 1.418 RESID 151 (I): HA 3.432 3.432 3.833 -0.401 RESID 151 (I): C 173.911 173.911 175.836 -1.925 RESID 151 (I): CA 58.923 58.923 60.973 -2.050 RESID 151 (I): CB 36.323 36.323 38.237 -1.914 RESID 151 (I): H 8.167 8.167 8.222 -0.055 RESID 152 (L): N 130.060 130.060 128.975 1.085 RESID 152 (L): HA 4.347 4.347 4.293 0.054 RESID 152 (L): C 171.941 171.941 175.979 -4.038 RESID 152 (L): CA 50.434 50.434 54.050 -3.616 RESID 152 (L): CB 39.131 39.131 42.306 -3.175 RESID 152 (L): H 8.879 8.879 8.588 0.291 RESID 153 (D): N 123.724 123.724 123.719 0.005 RESID 153 (D): HA 4.401 4.401 4.530 -0.129 RESID 153 (D): C 173.776 173.776 177.390 -3.614 RESID 153 (D): CA 51.498 51.498 53.800 -2.302 RESID 153 (D): CB 39.232 39.232 41.393 -2.161 RESID 153 (D): H 8.263 8.263 8.659 -0.396 RESID 154 (S): N 118.520 118.520 123.035 -4.515 RESID 154 (S): HA 3.946 3.946 4.287 -0.341 RESID 154 (S): C 171.147 171.147 175.044 -3.897 RESID 154 (S): CA 57.414 57.414 60.831 -3.417 RESID 154 (S): CB 60.625 60.625 62.925 -2.300 RESID 154 (S): H 8.148 8.148 8.706 -0.558 RESID 155 (N): N 117.858 117.858 119.911 -2.053 RESID 155 (N): HA 4.669 4.669 4.823 -0.154 RESID 155 (N): C 173.214 173.214 174.907 -1.693 RESID 155 (N): CA 50.617 50.617 53.311 -2.694 RESID 155 (N): CB 36.386 36.386 39.379 -2.993 RESID 155 (N): H 8.447 8.447 8.353 0.094 RESID 156 (R): N 120.412 120.412 121.855 -1.443 RESID 156 (R): HA 4.275 4.275 4.397 -0.122 RESID 156 (R): C 173.254 173.254 176.737 -3.483 RESID 156 (R): CA 54.165 54.165 56.294 -2.128 RESID 156 (R): CB 28.513 28.513 30.469 -1.956 RESID 156 (R): H 7.573 7.573 7.905 -0.332 RESID 157 (T): N 111.331 111.331 120.756 -9.425 RESID 157 (T): HA 4.299 4.299 4.297 0.002 RESID 157 (T): C 171.802 171.802 174.689 -2.887 RESID 157 (T): CA 58.545 58.545 62.077 -3.532 RESID 157 (T): CB 66.406 66.406 67.574 -1.168 RESID 157 (T): H 8.074 8.074 8.673 -0.599 RESID 158 (Q): N 121.132 121.132 120.391 0.741 RESID 158 (Q): HA 4.300 4.300 4.407 -0.107 RESID 158 (Q): C 171.791 171.791 175.643 -3.852 RESID 158 (Q): CA 54.040 54.040 56.160 -2.120 RESID 158 (Q): CB 28.518 28.518 30.324 -1.806 RESID 158 (Q): H 7.212 7.212 7.433 -0.221 RESID 159 (S): N 116.035 116.035 114.738 1.297 RESID 159 (S): HA 4.914 4.914 4.939 -0.025 RESID 159 (S): C 172.686 172.686 176.181 -3.495 RESID 159 (S): CA 53.828 53.828 57.679 -3.851 RESID 159 (S): CB 63.291 63.291 64.650 -1.359 RESID 159 (S): H 8.675 8.675 8.300 0.375 RESID 160 (L): N 117.232 117.232 123.746 -6.514 RESID 160 (L): HA 3.750 3.750 3.900 -0.150 RESID 160 (L): C 176.536 176.536 178.348 -1.812 RESID 160 (L): CA 55.384 55.384 58.135 -2.751 RESID 160 (L): CB 36.695 36.695 41.325 -4.630 RESID 160 (L): H 8.165 8.165 8.841 -0.676 RESID 161 (K): N 117.371 117.371 119.842 -2.471 RESID 161 (K): HA 3.996 3.996 3.942 0.054 RESID 161 (K): C 177.885 177.885 178.531 -0.646 RESID 161 (K): CA 56.215 56.215 59.487 -3.272 RESID 161 (K): CB 30.046 30.046 32.340 -2.294 RESID 161 (K): H 8.279 8.279 8.237 0.042 RESID 162 (E): N 121.556 121.556 118.382 3.174 RESID 162 (E): HA 3.888 3.888 4.131 -0.243 RESID 162 (E): C 175.783 175.783 178.160 -2.377 RESID 162 (E): CA 56.189 56.189 58.371 -2.182 RESID 162 (E): CB 27.097 27.097 29.528 -2.431 RESID 162 (E): H 7.785 7.785 7.653 0.132 RESID 163 (L): N 118.309 118.309 116.335 1.974 RESID 163 (L): HA 4.077 4.077 4.400 -0.323 RESID 163 (L): C 174.035 174.035 177.119 -3.084 RESID 163 (L): CA 52.855 52.855 54.924 -2.069 RESID 163 (L): CB 39.739 39.739 42.197 -2.458 RESID 163 (L): H 7.761 7.761 7.285 0.476 RESID 164 (G): N 105.113 105.113 105.873 -0.760 RESID 164 (G): C 171.419 171.419 174.098 -2.679 RESID 164 (G): CA 42.400 42.400 45.176 -2.776 RESID 164 (G): H 7.541 7.541 7.435 0.106 RESID 165 (L): N 119.694 119.694 120.778 -1.084 RESID 165 (L): HA 4.099 4.099 4.780 -0.681 RESID 165 (L): C 173.046 173.046 176.221 -3.175 RESID 165 (L): CA 53.143 53.143 54.865 -1.722 RESID 165 (L): CB 39.851 39.851 42.671 -2.820 RESID 165 (L): H 7.092 7.092 7.402 -0.310 RESID 166 (K): N 120.238 120.238 119.278 0.960 RESID 166 (K): HA 4.479 4.479 4.740 -0.261 RESID 166 (K): C 172.130 172.130 176.647 -4.517 RESID 166 (K): CA 51.673 51.673 54.758 -3.085 RESID 166 (K): CB 32.767 32.767 35.254 -2.486 RESID 166 (K): H 8.762 8.762 9.094 -0.332 RESID 167 (T): N 112.584 112.584 113.567 -0.983 RESID 167 (T): HA 4.099 4.099 4.314 -0.215 RESID 167 (T): C 171.075 171.075 174.663 -3.588 RESID 167 (T): CA 61.596 61.596 64.226 -2.630 RESID 167 (T): CB 66.846 66.846 68.333 -1.487 RESID 167 (T): H 8.193 8.193 8.637 -0.444 RESID 168 (D): N 120.502 120.502 118.625 1.877 RESID 168 (D): HA 4.449 4.449 4.734 -0.285 RESID 168 (D): C 172.811 172.811 175.066 -2.255 RESID 168 (D): CA 53.643 53.643 53.506 0.137 RESID 168 (D): CB 36.760 36.760 41.476 -4.716 RESID 168 (D): H 8.875 8.875 8.202 0.673 RESID 169 (D): N 121.364 121.364 120.408 0.956 RESID 169 (D): HA 4.816 4.816 4.924 -0.108 RESID 169 (D): C 171.282 171.282 174.733 -3.451 RESID 169 (D): CA 52.436 52.436 54.126 -1.690 RESID 169 (D): CB 40.506 40.506 42.909 -2.403 RESID 169 (D): H 7.871 7.871 7.898 -0.027 RESID 170 (L): N 121.018 121.018 122.310 -1.292 RESID 170 (L): HA 5.205 5.205 5.293 -0.088 RESID 170 (L): C 173.496 173.496 175.060 -1.564 RESID 170 (L): CA 50.766 50.766 53.984 -3.218 RESID 170 (L): CB 42.906 42.906 44.863 -1.957 RESID 170 (L): H 8.097 8.097 8.484 -0.387 RESID 171 (L): N 124.862 124.862 124.589 0.273 RESID 171 (L): HA 5.173 5.173 5.036 0.137 RESID 171 (L): C 172.309 172.309 175.257 -2.948 RESID 171 (L): CA 50.683 50.683 52.821 -2.138 RESID 171 (L): CB 42.003 42.003 44.867 -2.864 RESID 171 (L): H 8.832 8.832 8.995 -0.163 RESID 172 (L): N 120.993 120.993 122.230 -1.237 RESID 172 (L): HA 5.442 5.442 5.362 0.080 RESID 172 (L): C 173.470 173.470 176.123 -2.653 RESID 172 (L): CA 50.643 50.643 53.415 -2.772 RESID 172 (L): CB 42.887 42.887 45.136 -2.249 RESID 172 (L): H 8.749 8.749 8.746 0.003 RESID 173 (I): N 122.853 122.853 122.712 0.141 RESID 173 (I): HA 4.767 4.767 4.715 0.052 RESID 173 (I): C 172.167 172.167 174.962 -2.795 RESID 173 (I): CA 58.772 58.772 59.418 -0.646 RESID 173 (I): CB 37.255 37.255 37.298 -0.043 RESID 173 (I): H 8.995 8.995 8.853 0.142 RESID 174 (R): N 123.857 123.857 127.077 -3.220 RESID 174 (R): HA 4.677 4.677 4.739 -0.062 RESID 174 (R): C 172.976 172.976 174.746 -1.770 RESID 174 (R): CA 51.432 51.432 53.892 -2.459 RESID 174 (R): CB 32.071 32.071 35.005 -2.934 RESID 174 (R): H 8.719 8.719 9.073 -0.354 RESID 175 (G): N 107.316 107.316 107.989 -0.673 RESID 175 (G): C 171.907 171.907 173.211 -1.304 RESID 175 (G): CA 42.856 42.856 44.507 -1.651 RESID 175 (G): H 8.819 8.819 8.607 0.212 RESID 176 (K): N 123.236 123.236 123.825 -0.589 RESID 176 (K): HA 4.186 4.186 4.829 -0.643 RESID 176 (K): C 174.264 174.264 176.044 -1.780 RESID 176 (K): CA 54.457 54.457 54.864 -0.407 RESID 176 (K): CB 30.881 30.881 35.603 -4.722 RESID 176 (K): H 7.892 7.892 8.400 -0.508 RESID 177 (I): N 123.107 123.107 120.969 2.138 RESID 177 (I): HA 4.125 4.125 4.301 -0.175 RESID 177 (I): C 173.624 173.624 176.205 -2.581 RESID 177 (I): CA 58.457 58.457 61.833 -3.376 RESID 177 (I): CB 35.974 35.974 38.576 -2.602 RESID 177 (I): H 8.336 8.336 8.507 -0.171 RESID 178 (S): N 119.794 119.794 122.409 -2.615 RESID 178 (S): HA 4.412 4.412 4.745 -0.333 RESID 178 (S): C 171.390 171.390 173.262 -1.872 RESID 178 (S): CA 55.133 55.133 57.604 -2.471 RESID 178 (S): CB 61.209 61.209 64.621 -3.412 RESID 178 (S): H 8.321 8.321 8.548 -0.227 RESID 179 (N): N 121.785 121.785 120.785 1.000 RESID 179 (N): HA 4.739 4.739 5.041 -0.302 RESID 179 (N): C 171.591 171.591 174.381 -2.790 RESID 179 (N): CA 50.627 50.627 52.506 -1.879 RESID 179 (N): CB 36.475 36.475 40.328 -3.853 RESID 179 (N): H 8.434 8.434 8.916 -0.482 N HA C CA CB H RESID 97 (E): 5.037 -0.456 -2.000 -2.247 -4.229 -0.089 RESID 98 (G): 0.410 ----- -3.370 -2.111 ----- -0.317 RESID 99 (R): 4.370 0.277 -1.172 -3.144 -0.622 0.037 RESID 100 (H): 5.299 -0.237 -4.154 -2.385 -4.000 0.469 RESID 101 (M): -0.621 -0.228 -3.891 -2.464 -3.037 -0.015 RESID 102 (D): -0.374 0.156 -1.891 -3.761 -2.928 -0.058 RESID 103 (L): -3.979 0.168 -2.996 -3.031 -1.301 0.202 RESID 104 (T): -2.932 0.014 -3.997 -2.775 -2.251 -0.395 RESID 105 (I): -1.127 0.326 -2.842 -3.325 -1.873 0.703 RESID 106 (S): -0.880 0.002 -2.177 -4.274 -4.746 -0.289 RESID 107 (N): 1.998 0.037 -2.393 -2.699 -2.271 -0.322 RESID 108 (E): -0.757 0.008 -2.086 -3.188 -1.660 0.421 RESID 109 (L): 1.331 0.016 -1.487 -2.021 -4.661 0.810 RESID 110 (T): -0.491 -0.111 -2.049 -3.448 -3.137 -0.346 RESID 111 (G): 1.767 ----- -3.326 -2.202 ----- -0.205 RESID 112 (E): -1.771 -0.251 -3.474 -2.340 -1.456 -0.333 RESID 113 (I): 2.186 0.227 -3.353 -3.279 -2.763 -0.052 RESID 114 (Y): 1.772 0.026 -5.104 -3.888 -1.450 0.294 RESID 115 (G): 2.504 ----- -3.599 -2.918 ----- -0.327 RESID 116 (P): ----- 0.147 -2.352 -3.113 -0.087 ----- RESID 117 (I): 2.696 -0.196 -3.988 -2.622 -3.057 0.904 RESID 118 (E): -1.239 0.612 -2.024 -3.323 -1.821 -0.302 RESID 119 (V): -0.597 0.133 -1.844 -3.040 -2.804 0.285 RESID 120 (S): -0.153 -0.973 -2.828 -1.002 -4.111 -0.367 RESID 121 (E): -0.316 -0.043 -4.898 -3.570 -2.936 -0.155 RESID 122 (D): -3.894 -0.086 -2.697 -1.535 -2.632 0.057 RESID 123 (M): 1.796 -0.400 -2.541 -2.392 -2.427 0.004 RESID 124 (A): 1.097 -0.469 -0.552 -2.063 -3.463 0.387 RESID 125 (L): 2.061 -0.275 -2.634 -2.707 -4.688 -0.356 RESID 126 (T): -2.174 -0.329 -1.809 -2.912 -3.208 -0.743 RESID 127 (D): -1.048 0.068 -2.130 -2.540 -2.365 -0.901 RESID 128 (L): 2.599 0.029 -2.549 -2.606 -4.059 -0.349 RESID 129 (I): 0.514 -0.567 -2.853 -3.759 -4.221 0.541 RESID 130 (A): -2.248 0.167 -1.563 -2.584 -3.029 -0.541 RESID 131 (L): 2.436 0.003 -2.464 -1.835 -2.792 -0.333 RESID 132 (L): -0.852 -0.192 -1.245 -3.083 -3.282 0.112 RESID 133 (Q): 2.747 0.437 -3.671 -2.933 -1.734 0.228 RESID 134 (A): -0.011 -0.015 -1.267 -1.958 -2.467 0.066 RESID 135 (D): -4.081 0.105 -2.025 -3.048 -2.085 -0.138 RESID 136 (C): -1.708 0.250 -3.829 -4.607 -0.828 0.142 RESID 137 (G): -0.780 ----- -2.301 -2.014 ----- 0.153 RESID 138 (F): -1.453 -0.158 -3.097 -1.091 -0.959 -0.558 RESID 139 (D): 5.086 0.134 -2.681 -3.153 -2.215 2.595 RESID 140 (K): -1.093 0.235 -2.585 -1.719 -1.687 0.676 RESID 141 (T): -4.212 -0.062 -2.173 -3.095 -2.849 0.384 RESID 142 (K): -0.100 -0.036 -3.447 -3.507 -1.071 -0.425 RESID 143 (H): 5.019 0.231 -3.122 -3.681 -0.106 -0.113 RESID 144 (D): -0.958 -0.173 -2.796 -2.520 -1.224 -0.324 RESID 145 (L): -0.060 0.149 -2.665 -3.305 -2.404 0.263 RESID 146 (Y): -1.021 -0.483 -1.612 -1.995 -2.391 0.343 RESID 147 (Y): -3.140 0.067 -2.294 -3.555 -4.577 -0.369 RESID 148 (N): 0.893 -0.151 -3.102 -1.575 -3.904 0.118 RESID 149 (M): 4.185 0.145 -2.593 -3.771 -1.765 0.190 RESID 150 (D): 0.868 -0.168 -2.829 -1.909 -3.776 0.272 RESID 151 (I): 1.418 -0.401 -1.925 -2.050 -1.914 -0.055 RESID 152 (L): 1.085 0.054 -4.038 -3.616 -3.175 0.291 RESID 153 (D): 0.005 -0.129 -3.614 -2.302 -2.161 -0.396 RESID 154 (S): -4.515 -0.341 -3.897 -3.417 -2.300 -0.558 RESID 155 (N): -2.053 -0.154 -1.693 -2.694 -2.993 0.094 RESID 156 (R): -1.443 -0.122 -3.483 -2.128 -1.956 -0.332 RESID 157 (T): -9.425 0.002 -2.887 -3.532 -1.168 -0.599 RESID 158 (Q): 0.741 -0.107 -3.852 -2.120 -1.806 -0.221 RESID 159 (S): 1.297 -0.025 -3.495 -3.851 -1.359 0.375 RESID 160 (L): -6.514 -0.150 -1.812 -2.751 -4.630 -0.676 RESID 161 (K): -2.471 0.054 -0.646 -3.272 -2.294 0.042 RESID 162 (E): 3.174 -0.243 -2.377 -2.182 -2.431 0.132 RESID 163 (L): 1.974 -0.323 -3.084 -2.069 -2.458 0.476 RESID 164 (G): -0.760 ----- -2.679 -2.776 ----- 0.106 RESID 165 (L): -1.084 -0.681 -3.175 -1.722 -2.820 -0.310 RESID 166 (K): 0.960 -0.261 -4.517 -3.085 -2.486 -0.332 RESID 167 (T): -0.983 -0.215 -3.588 -2.630 -1.487 -0.444 RESID 168 (D): 1.877 -0.285 -2.255 0.137 -4.716 0.673 RESID 169 (D): 0.956 -0.108 -3.451 -1.690 -2.403 -0.027 RESID 170 (L): -1.292 -0.088 -1.564 -3.218 -1.957 -0.387 RESID 171 (L): 0.273 0.137 -2.948 -2.138 -2.864 -0.163 RESID 172 (L): -1.237 0.080 -2.653 -2.772 -2.249 0.003 RESID 173 (I): 0.141 0.052 -2.795 -0.646 -0.043 0.142 RESID 174 (R): -3.220 -0.062 -1.770 -2.459 -2.934 -0.354 RESID 175 (G): -0.673 ----- -1.304 -1.651 ----- 0.212 RESID 176 (K): -0.589 -0.643 -1.780 -0.407 -4.722 -0.508 RESID 177 (I): 2.138 -0.175 -2.581 -3.376 -2.602 -0.171 RESID 178 (S): -2.615 -0.333 -1.872 -2.471 -3.412 -0.227 RESID 179 (N): 1.000 -0.302 -2.790 -1.879 -3.853 -0.482 DATA CS_STAT_INFO N RMS: 2.581 ppm Count: 83 Average Difference: 0.034 +/- 2.596 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 90 Average Difference: 0.085 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 2.823 ppm Count: 84 Average Difference: 2.670 +/- 0.924 ppm DATA CS_STAT_INFO CA RMS: 2.759 ppm Count: 84 Average Difference: 2.627 +/- 0.848 ppm DATA CS_STAT_INFO CB RMS: 2.841 ppm Count: 78 Average Difference: 2.599 +/- 1.156 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 83 Average Difference: 0.025 +/- 0.474 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 124.029 -0.660 RESID 96 (I): HA 4.028 4.028 4.317 -0.289 RESID 96 (I): C 173.090 173.090 175.496 -2.406 RESID 96 (I): CA 58.179 58.179 61.535 -3.356 RESID 96 (I): CB 35.986 35.986 38.930 -2.944 RESID 96 (I): H 7.966 7.966 8.371 -0.405 RESID 97 (E): N 125.407 125.407 126.226 -0.819 RESID 97 (E): HA 4.223 4.223 4.494 -0.271 RESID 97 (E): C 173.962 173.962 176.255 -2.293 RESID 97 (E): CA 53.771 53.771 55.949 -2.178 RESID 97 (E): CB 27.694 27.694 29.956 -2.262 RESID 97 (E): H 8.445 8.445 8.824 -0.379 RESID 98 (G): N 110.529 110.529 109.154 1.375 RESID 98 (G): C 171.069 171.069 174.052 -2.983 RESID 98 (G): CA 42.322 42.322 44.544 -2.222 RESID 98 (G): H 8.333 8.333 8.167 0.166 RESID 99 (R): N 120.647 120.647 121.875 -1.228 RESID 99 (R): HA 4.193 4.193 4.193 -0.000 RESID 99 (R): C 173.490 173.490 175.837 -2.347 RESID 99 (R): CA 53.749 53.749 56.414 -2.665 RESID 99 (R): CB 27.949 27.949 31.526 -3.577 RESID 99 (R): H 8.388 8.388 8.905 -0.517 RESID 100 (H): N 120.797 120.797 119.502 1.295 RESID 100 (H): HA 5.215 5.215 5.127 0.088 RESID 100 (H): C 170.919 170.919 175.632 -4.713 RESID 100 (H): CA 51.853 51.853 55.786 -3.933 RESID 100 (H): CB 28.876 28.876 31.583 -2.707 RESID 100 (H): H 8.427 8.427 8.551 -0.124 RESID 101 (M): N 118.999 118.999 119.373 -0.374 RESID 101 (M): HA 4.600 4.600 4.809 -0.209 RESID 101 (M): C 170.000 170.000 173.622 -3.622 RESID 101 (M): CA 51.785 51.785 54.343 -2.558 RESID 101 (M): CB 33.540 33.540 36.688 -3.148 RESID 101 (M): H 9.123 9.123 9.014 0.109 RESID 102 (D): N 122.054 122.054 122.591 -0.537 RESID 102 (D): HA 5.491 5.491 5.290 0.201 RESID 102 (D): C 173.413 173.413 175.622 -2.209 RESID 102 (D): CA 50.320 50.320 54.231 -3.911 RESID 102 (D): CB 39.722 39.722 42.174 -2.452 RESID 102 (D): H 8.469 8.469 8.476 -0.007 RESID 103 (L): N 122.521 122.521 127.492 -4.971 RESID 103 (L): HA 5.046 5.046 4.968 0.078 RESID 103 (L): C 173.374 173.374 176.484 -3.110 RESID 103 (L): CA 50.607 50.607 53.768 -3.161 RESID 103 (L): CB 43.482 43.482 44.490 -1.008 RESID 103 (L): H 8.906 8.906 8.783 0.123 RESID 104 (T): N 118.388 118.388 121.781 -3.393 RESID 104 (T): HA 4.742 4.742 4.722 0.020 RESID 104 (T): C 169.447 169.447 173.474 -4.027 RESID 104 (T): CA 59.633 59.633 62.612 -2.979 RESID 104 (T): CB 67.582 67.582 69.711 -2.129 RESID 104 (T): H 8.252 8.252 8.338 -0.086 RESID 105 (I): N 125.507 125.507 126.665 -1.158 RESID 105 (I): HA 5.101 5.101 4.888 0.213 RESID 105 (I): C 172.181 172.181 175.128 -2.947 RESID 105 (I): CA 55.943 55.943 59.041 -3.098 RESID 105 (I): CB 37.062 37.062 39.473 -2.411 RESID 105 (I): H 8.899 8.899 8.110 0.789 RESID 106 (S): N 121.089 121.089 120.694 0.395 RESID 106 (S): HA 5.069 5.069 5.187 -0.118 RESID 106 (S): C 170.721 170.721 172.903 -2.182 RESID 106 (S): CA 52.959 52.959 56.954 -3.995 RESID 106 (S): CB 61.679 61.679 66.854 -5.175 RESID 106 (S): H 9.002 9.002 9.172 -0.170 RESID 107 (N): N 125.868 125.868 122.429 3.439 RESID 107 (N): HA 4.979 4.979 4.850 0.129 RESID 107 (N): C 172.989 172.989 175.935 -2.946 RESID 107 (N): CA 49.736 49.736 53.057 -3.321 RESID 107 (N): CB 36.444 36.444 40.035 -3.591 RESID 107 (N): H 8.925 8.925 9.101 -0.176 RESID 108 (E): N 125.394 125.394 127.032 -1.638 RESID 108 (E): HA 4.056 4.056 4.166 -0.110 RESID 108 (E): C 175.116 175.116 177.286 -2.170 RESID 108 (E): CA 55.648 55.648 58.473 -2.825 RESID 108 (E): CB 27.700 27.700 29.745 -2.045 RESID 108 (E): H 8.812 8.812 8.956 -0.144 RESID 109 (L): N 118.962 118.962 117.678 1.284 RESID 109 (L): HA 4.237 4.237 4.375 -0.138 RESID 109 (L): C 176.749 176.749 178.730 -1.981 RESID 109 (L): CA 54.582 54.582 56.664 -2.082 RESID 109 (L): CB 37.973 37.973 42.875 -4.902 RESID 109 (L): H 8.451 8.451 7.846 0.606 RESID 110 (T): N 106.273 106.273 109.067 -2.794 RESID 110 (T): HA 4.347 4.347 4.394 -0.047 RESID 110 (T): C 173.847 173.847 176.096 -2.249 RESID 110 (T): CA 58.381 58.381 62.024 -3.643 RESID 110 (T): CB 67.866 67.866 70.778 -2.912 RESID 110 (T): H 7.277 7.277 7.973 -0.696 RESID 111 (G): N 111.840 111.840 110.458 1.382 RESID 111 (G): C 171.299 171.299 174.684 -3.385 RESID 111 (G): CA 42.965 42.965 45.124 -2.159 RESID 111 (G): H 8.277 8.277 7.828 0.449 RESID 112 (E): N 119.781 119.781 121.514 -1.733 RESID 112 (E): HA 4.164 4.164 4.390 -0.226 RESID 112 (E): C 171.995 171.995 175.705 -3.710 RESID 112 (E): CA 53.639 53.639 56.291 -2.652 RESID 112 (E): CB 29.521 29.521 30.612 -1.091 RESID 112 (E): H 7.529 7.529 7.817 -0.288 RESID 113 (I): N 122.444 122.444 122.536 -0.092 RESID 113 (I): HA 4.703 4.703 4.386 0.317 RESID 113 (I): C 172.266 172.266 176.389 -4.123 RESID 113 (I): CA 56.970 56.970 58.986 -2.016 RESID 113 (I): CB 37.026 37.026 37.747 -0.721 RESID 113 (I): H 8.171 8.171 8.522 -0.351 RESID 114 (Y): N 128.112 128.112 126.836 1.276 RESID 114 (Y): HA 4.770 4.770 4.788 -0.018 RESID 114 (Y): C 171.658 171.658 176.459 -4.801 RESID 114 (Y): CA 53.773 53.773 56.916 -3.143 RESID 114 (Y): CB 38.812 38.812 40.951 -2.139 RESID 114 (Y): H 9.437 9.437 9.136 0.301 RESID 115 (G): N 110.310 110.310 108.434 1.876 RESID 115 (G): C 168.928 168.928 172.242 -3.314 RESID 115 (G): CA 40.748 40.748 43.866 -3.118 RESID 115 (G): H 8.382 8.382 8.716 -0.334 RESID 116 (P): HA 4.636 4.636 4.430 0.206 RESID 116 (P): C 173.928 173.928 176.262 -2.334 RESID 116 (P): CA 59.684 59.684 63.087 -3.403 RESID 116 (P): CB 31.606 31.606 31.777 -0.171 RESID 117 (I): N 123.634 123.634 121.224 2.410 RESID 117 (I): HA 4.341 4.341 4.494 -0.153 RESID 117 (I): C 171.195 171.195 175.278 -4.083 RESID 117 (I): CA 57.024 57.024 59.791 -2.767 RESID 117 (I): CB 37.275 37.275 40.226 -2.951 RESID 117 (I): H 9.534 9.534 8.759 0.775 RESID 118 (E): N 125.901 125.901 127.622 -1.721 RESID 118 (E): HA 5.016 5.016 4.416 0.600 RESID 118 (E): C 173.573 173.573 175.613 -2.040 RESID 118 (E): CA 52.809 52.809 56.157 -3.348 RESID 118 (E): CB 27.887 27.887 29.757 -1.870 RESID 118 (E): H 8.296 8.296 8.631 -0.335 RESID 119 (V): N 119.239 119.239 119.807 -0.568 RESID 119 (V): HA 4.615 4.615 4.511 0.104 RESID 119 (V): C 172.108 172.108 173.921 -1.813 RESID 119 (V): CA 55.743 55.743 58.719 -2.976 RESID 119 (V): CB 32.959 32.959 35.807 -2.848 RESID 119 (V): H 8.979 8.979 8.664 0.315 RESID 120 (S): N 114.845 114.845 114.854 -0.009 RESID 120 (S): HA 4.383 4.383 5.184 -0.801 RESID 120 (S): C 173.572 173.572 176.398 -2.826 RESID 120 (S): CA 54.569 54.569 55.893 -1.324 RESID 120 (S): CB 61.278 61.278 65.175 -3.897 RESID 120 (S): H 8.171 8.171 8.558 -0.387 RESID 121 (E): N 124.493 124.493 124.545 -0.052 RESID 121 (E): HA 4.033 4.033 4.089 -0.056 RESID 121 (E): C 171.865 171.865 176.631 -4.766 RESID 121 (E): CA 55.546 55.546 58.934 -3.388 RESID 121 (E): CB 26.688 26.688 29.707 -3.019 RESID 121 (E): H 8.474 8.474 9.053 -0.579 RESID 122 (D): N 114.875 114.875 118.785 -3.910 RESID 122 (D): HA 4.643 4.643 4.720 -0.077 RESID 122 (D): C 172.956 172.956 175.584 -2.628 RESID 122 (D): CA 51.240 51.240 52.660 -1.420 RESID 122 (D): CB 38.661 38.661 41.185 -2.524 RESID 122 (D): H 7.755 7.755 7.598 0.157 RESID 123 (M): N 122.256 122.256 120.242 2.014 RESID 123 (M): HA 3.990 3.990 4.393 -0.403 RESID 123 (M): C 172.097 172.097 174.754 -2.657 RESID 123 (M): CA 53.909 53.909 56.215 -2.306 RESID 123 (M): CB 31.724 31.724 34.136 -2.413 RESID 123 (M): H 7.401 7.401 7.396 0.005 RESID 124 (A): N 127.989 127.989 126.931 1.058 RESID 124 (A): HA 4.185 4.185 4.544 -0.359 RESID 124 (A): C 177.582 177.582 178.138 -0.556 RESID 124 (A): CA 49.111 49.111 51.214 -2.103 RESID 124 (A): CB 16.897 16.897 20.203 -3.306 RESID 124 (A): H 8.852 8.852 8.638 0.214 RESID 125 (L): N 124.744 124.744 122.915 1.829 RESID 125 (L): HA 3.810 3.810 4.069 -0.259 RESID 125 (L): C 175.807 175.807 178.329 -2.522 RESID 125 (L): CA 55.705 55.705 58.551 -2.846 RESID 125 (L): CB 37.002 37.002 41.566 -4.564 RESID 125 (L): H 8.624 8.624 8.953 -0.329 RESID 126 (T): N 107.639 107.639 110.478 -2.839 RESID 126 (T): HA 3.747 3.747 4.054 -0.307 RESID 126 (T): C 174.479 174.479 176.305 -1.826 RESID 126 (T): CA 62.482 62.482 65.868 -3.386 RESID 126 (T): CB 65.431 65.431 68.091 -2.660 RESID 126 (T): H 7.704 7.704 8.551 -0.847 RESID 127 (D): N 121.897 121.897 122.475 -0.578 RESID 127 (D): HA 4.600 4.600 4.496 0.104 RESID 127 (D): C 175.970 175.970 177.955 -1.985 RESID 127 (D): CA 54.281 54.281 56.922 -2.641 RESID 127 (D): CB 37.779 37.779 40.095 -2.316 RESID 127 (D): H 7.020 7.020 7.954 -0.934 RESID 128 (L): N 125.095 125.095 122.361 2.734 RESID 128 (L): HA 4.093 4.093 4.021 0.072 RESID 128 (L): C 175.625 175.625 178.066 -2.441 RESID 128 (L): CA 55.275 55.275 57.797 -2.522 RESID 128 (L): CB 37.801 37.801 41.820 -4.019 RESID 128 (L): H 7.775 7.775 8.079 -0.304 RESID 129 (I): N 119.087 119.087 118.480 0.607 RESID 129 (I): HA 3.171 3.171 3.464 -0.293 RESID 129 (I): C 174.699 174.699 177.576 -2.877 RESID 129 (I): CA 61.600 61.600 65.215 -3.615 RESID 129 (I): CB 33.160 33.160 37.333 -4.173 RESID 129 (I): H 8.506 8.506 7.903 0.603 RESID 130 (A): N 121.150 121.150 122.878 -1.728 RESID 130 (A): HA 4.229 4.229 4.008 0.221 RESID 130 (A): C 178.076 178.076 179.437 -1.361 RESID 130 (A): CA 52.675 52.675 55.184 -2.510 RESID 130 (A): CB 15.091 15.091 18.383 -3.292 RESID 130 (A): H 7.414 7.414 8.019 -0.605 RESID 131 (L): N 122.122 122.122 119.698 2.424 RESID 131 (L): HA 4.133 4.133 4.108 0.025 RESID 131 (L): C 175.953 175.953 178.327 -2.374 RESID 131 (L): CA 55.738 55.738 57.416 -1.678 RESID 131 (L): CB 39.175 39.175 41.826 -2.651 RESID 131 (L): H 7.411 7.411 7.642 -0.231 RESID 132 (L): N 118.373 118.373 118.621 -0.248 RESID 132 (L): HA 3.720 3.720 3.861 -0.141 RESID 132 (L): C 178.439 178.439 179.644 -1.205 RESID 132 (L): CA 54.750 54.750 57.588 -2.838 RESID 132 (L): CB 37.945 37.945 40.840 -2.895 RESID 132 (L): H 8.393 8.393 7.839 0.554 RESID 133 (Q): N 121.342 121.342 118.438 2.904 RESID 133 (Q): HA 4.671 4.671 4.293 0.378 RESID 133 (Q): C 174.767 174.767 178.431 -3.664 RESID 133 (Q): CA 55.942 55.942 58.993 -3.051 RESID 133 (Q): CB 26.894 26.894 28.482 -1.588 RESID 133 (Q): H 8.879 8.879 8.439 0.440 RESID 134 (A): N 121.096 121.096 121.417 -0.321 RESID 134 (A): HA 4.157 4.157 4.161 -0.004 RESID 134 (A): C 177.346 177.346 178.857 -1.511 RESID 134 (A): CA 52.093 52.093 54.239 -2.146 RESID 134 (A): CB 16.159 16.159 18.592 -2.433 RESID 134 (A): H 7.446 7.446 7.373 0.073 RESID 135 (D): N 114.176 114.176 117.891 -3.715 RESID 135 (D): HA 4.781 4.781 4.790 -0.009 RESID 135 (D): C 175.627 175.627 177.828 -2.201 RESID 135 (D): CA 53.144 53.144 56.084 -2.939 RESID 135 (D): CB 40.130 40.130 42.127 -1.997 RESID 135 (D): H 8.422 8.422 8.452 -0.030 RESID 136 (C): N 114.632 114.632 116.885 -2.253 RESID 136 (C): HA 4.115 4.115 4.137 -0.022 RESID 136 (C): C 171.829 171.829 175.680 -3.851 RESID 136 (C): CA 54.206 54.206 59.387 -5.181 RESID 136 (C): CB 26.851 26.851 28.085 -1.234 RESID 136 (C): H 7.675 7.675 7.702 -0.027 RESID 137 (G): N 106.852 106.852 107.875 -1.023 RESID 137 (G): C 171.901 171.901 174.127 -2.226 RESID 137 (G): CA 43.718 43.718 45.719 -2.001 RESID 137 (G): H 7.829 7.829 7.693 0.136 RESID 138 (F): N 120.603 120.603 121.219 -0.616 RESID 138 (F): HA 4.484 4.484 4.093 0.391 RESID 138 (F): C 171.363 171.363 174.537 -3.174 RESID 138 (F): CA 55.646 55.646 58.395 -2.749 RESID 138 (F): CB 38.335 38.335 39.162 -0.827 RESID 138 (F): H 7.339 7.339 8.017 -0.678 RESID 139 (D): N 133.493 133.493 129.035 4.458 RESID 139 (D): HA 4.649 4.649 4.630 0.019 RESID 139 (D): C 173.524 173.524 176.269 -2.745 RESID 139 (D): CA 49.009 49.009 52.619 -3.610 RESID 139 (D): CB 39.445 39.445 41.266 -1.821 RESID 139 (D): H 10.624 10.624 8.009 2.615 RESID 140 (K): N 124.540 124.540 125.534 -0.994 RESID 140 (K): HA 3.972 3.972 3.774 0.198 RESID 140 (K): C 174.182 174.182 177.319 -3.137 RESID 140 (K): CA 55.738 55.738 57.854 -2.116 RESID 140 (K): CB 29.829 29.829 31.702 -1.873 RESID 140 (K): H 8.858 8.858 8.206 0.652 RESID 141 (T): N 109.766 109.766 108.216 1.550 RESID 141 (T): HA 4.200 4.200 4.354 -0.154 RESID 141 (T): C 172.694 172.694 175.398 -2.704 RESID 141 (T): CA 60.690 60.690 63.459 -2.769 RESID 141 (T): CB 66.700 66.700 69.606 -2.906 RESID 141 (T): H 8.477 8.477 8.103 0.374 RESID 142 (K): N 118.834 118.834 118.980 -0.146 RESID 142 (K): HA 4.293 4.293 4.340 -0.047 RESID 142 (K): C 173.009 173.009 175.634 -2.625 RESID 142 (K): CA 53.557 53.557 56.560 -3.003 RESID 142 (K): CB 33.173 33.173 34.447 -1.274 RESID 142 (K): H 7.078 7.078 7.693 -0.615 RESID 143 (H): N 121.743 121.743 117.085 4.658 RESID 143 (H): HA 5.411 5.411 5.153 0.258 RESID 143 (H): C 170.614 170.614 173.465 -2.851 RESID 143 (H): CA 51.177 51.177 55.377 -4.200 RESID 143 (H): CB 33.980 33.980 33.564 0.416 RESID 143 (H): H 8.044 8.044 7.954 0.090 RESID 144 (D): N 118.538 118.538 119.465 -0.927 RESID 144 (D): HA 5.194 5.194 5.360 -0.166 RESID 144 (D): C 171.326 171.326 174.180 -2.854 RESID 144 (D): CA 50.729 50.729 53.336 -2.607 RESID 144 (D): CB 44.169 44.169 45.505 -1.336 RESID 144 (D): H 9.037 9.037 9.258 -0.221 RESID 145 (L): N 123.222 123.222 124.344 -1.122 RESID 145 (L): HA 5.195 5.195 5.164 0.031 RESID 145 (L): C 172.097 172.097 174.842 -2.745 RESID 145 (L): CA 50.489 50.489 53.997 -3.508 RESID 145 (L): CB 42.073 42.073 44.106 -2.034 RESID 145 (L): H 9.211 9.211 9.056 0.155 RESID 146 (Y): N 124.523 124.523 126.371 -1.848 RESID 146 (Y): HA 5.125 5.125 5.566 -0.441 RESID 146 (Y): C 172.960 172.960 174.566 -1.606 RESID 146 (Y): CA 54.224 54.224 56.349 -2.125 RESID 146 (Y): CB 39.521 39.521 41.911 -2.390 RESID 146 (Y): H 9.729 9.729 9.373 0.356 RESID 147 (Y): N 120.278 120.278 123.637 -3.359 RESID 147 (Y): HA 4.981 4.981 4.975 0.006 RESID 147 (Y): C 172.603 172.603 175.007 -2.404 RESID 147 (Y): CA 53.023 53.023 55.944 -2.921 RESID 147 (Y): CB 37.861 37.861 42.212 -4.351 RESID 147 (Y): H 8.847 8.847 9.269 -0.422 RESID 148 (N): N 127.571 127.571 127.846 -0.275 RESID 148 (N): HA 3.931 3.931 4.078 -0.147 RESID 148 (N): C 171.666 171.666 174.788 -3.122 RESID 148 (N): CA 52.146 52.146 53.695 -1.549 RESID 148 (N): CB 33.744 33.744 37.488 -3.744 RESID 148 (N): H 9.240 9.240 9.199 0.041 RESID 149 (M): N 114.800 114.800 110.211 4.589 RESID 149 (M): HA 4.332 4.332 4.209 0.123 RESID 149 (M): C 172.569 172.569 174.808 -2.239 RESID 149 (M): CA 53.375 53.375 56.837 -3.462 RESID 149 (M): CB 29.579 29.579 30.888 -1.309 RESID 149 (M): H 8.435 8.435 8.435 -0.000 RESID 150 (D): N 120.771 120.771 119.181 1.590 RESID 150 (D): HA 4.901 4.901 4.929 -0.028 RESID 150 (D): C 171.523 171.523 173.985 -2.462 RESID 150 (D): CA 50.774 50.774 52.139 -1.365 RESID 150 (D): CB 40.618 40.618 44.343 -3.725 RESID 150 (D): H 8.049 8.049 7.879 0.170 RESID 151 (I): N 122.426 122.426 121.152 1.274 RESID 151 (I): HA 3.432 3.432 3.862 -0.430 RESID 151 (I): C 173.911 173.911 175.802 -1.891 RESID 151 (I): CA 58.923 58.923 60.792 -1.869 RESID 151 (I): CB 36.323 36.323 38.325 -2.002 RESID 151 (I): H 8.167 8.167 8.189 -0.022 RESID 152 (L): N 130.060 130.060 129.163 0.897 RESID 152 (L): HA 4.347 4.347 4.339 0.008 RESID 152 (L): C 171.941 171.941 175.784 -3.843 RESID 152 (L): CA 50.434 50.434 53.833 -3.399 RESID 152 (L): CB 39.131 39.131 41.953 -2.822 RESID 152 (L): H 8.879 8.879 8.656 0.223 RESID 153 (D): N 123.724 123.724 123.641 0.083 RESID 153 (D): HA 4.401 4.401 4.510 -0.109 RESID 153 (D): C 173.776 173.776 177.605 -3.829 RESID 153 (D): CA 51.498 51.498 53.907 -2.409 RESID 153 (D): CB 39.232 39.232 41.802 -2.570 RESID 153 (D): H 8.263 8.263 8.413 -0.150 RESID 154 (S): N 118.520 118.520 123.519 -4.999 RESID 154 (S): HA 3.946 3.946 4.283 -0.337 RESID 154 (S): C 171.147 171.147 174.905 -3.758 RESID 154 (S): CA 57.414 57.414 60.779 -3.365 RESID 154 (S): CB 60.625 60.625 62.886 -2.261 RESID 154 (S): H 8.148 8.148 8.790 -0.642 RESID 155 (N): N 117.858 117.858 119.862 -2.004 RESID 155 (N): HA 4.669 4.669 4.812 -0.143 RESID 155 (N): C 173.214 173.214 175.066 -1.852 RESID 155 (N): CA 50.617 50.617 53.125 -2.508 RESID 155 (N): CB 36.386 36.386 39.371 -2.985 RESID 155 (N): H 8.447 8.447 8.220 0.227 RESID 156 (R): N 120.412 120.412 120.647 -0.235 RESID 156 (R): HA 4.275 4.275 4.371 -0.096 RESID 156 (R): C 173.254 173.254 175.699 -2.445 RESID 156 (R): CA 54.165 54.165 56.528 -2.363 RESID 156 (R): CB 28.513 28.513 30.942 -2.429 RESID 156 (R): H 7.573 7.573 7.780 -0.207 RESID 157 (T): N 111.331 111.331 115.748 -4.417 RESID 157 (T): HA 4.299 4.299 4.494 -0.195 RESID 157 (T): C 171.802 171.802 174.712 -2.910 RESID 157 (T): CA 58.545 58.545 61.420 -2.875 RESID 157 (T): CB 66.406 66.406 68.446 -2.040 RESID 157 (T): H 8.074 8.074 8.371 -0.297 RESID 158 (Q): N 121.132 121.132 120.742 0.390 RESID 158 (Q): HA 4.300 4.300 4.508 -0.208 RESID 158 (Q): C 171.791 171.791 175.202 -3.411 RESID 158 (Q): CA 54.040 54.040 56.228 -2.188 RESID 158 (Q): CB 28.518 28.518 30.098 -1.580 RESID 158 (Q): H 7.212 7.212 7.839 -0.627 RESID 159 (S): N 116.035 116.035 114.884 1.151 RESID 159 (S): HA 4.914 4.914 4.968 -0.054 RESID 159 (S): C 172.686 172.686 176.666 -3.980 RESID 159 (S): CA 53.828 53.828 57.562 -3.734 RESID 159 (S): CB 63.291 63.291 64.537 -1.246 RESID 159 (S): H 8.675 8.675 8.944 -0.269 RESID 160 (L): N 117.232 117.232 124.176 -6.944 RESID 160 (L): HA 3.750 3.750 3.872 -0.122 RESID 160 (L): C 176.536 176.536 178.264 -1.728 RESID 160 (L): CA 55.384 55.384 57.954 -2.570 RESID 160 (L): CB 36.695 36.695 41.186 -4.491 RESID 160 (L): H 8.165 8.165 8.760 -0.595 RESID 161 (K): N 117.371 117.371 119.900 -2.529 RESID 161 (K): HA 3.996 3.996 3.954 0.042 RESID 161 (K): C 177.885 177.885 178.580 -0.695 RESID 161 (K): CA 56.215 56.215 58.887 -2.672 RESID 161 (K): CB 30.046 30.046 31.975 -1.929 RESID 161 (K): H 8.279 8.279 8.380 -0.101 RESID 162 (E): N 121.556 121.556 118.681 2.875 RESID 162 (E): HA 3.888 3.888 4.115 -0.227 RESID 162 (E): C 175.783 175.783 178.219 -2.436 RESID 162 (E): CA 56.189 56.189 58.435 -2.246 RESID 162 (E): CB 27.097 27.097 29.505 -2.408 RESID 162 (E): H 7.785 7.785 7.637 0.148 RESID 163 (L): N 118.309 118.309 115.925 2.384 RESID 163 (L): HA 4.077 4.077 4.339 -0.262 RESID 163 (L): C 174.035 174.035 177.426 -3.391 RESID 163 (L): CA 52.855 52.855 54.845 -1.990 RESID 163 (L): CB 39.739 39.739 42.070 -2.331 RESID 163 (L): H 7.761 7.761 7.231 0.530 RESID 164 (G): N 105.113 105.113 105.998 -0.885 RESID 164 (G): C 171.419 171.419 174.137 -2.718 RESID 164 (G): CA 42.400 42.400 45.057 -2.657 RESID 164 (G): H 7.541 7.541 7.392 0.149 RESID 165 (L): N 119.694 119.694 120.452 -0.758 RESID 165 (L): HA 4.099 4.099 4.111 -0.012 RESID 165 (L): C 173.046 173.046 175.694 -2.648 RESID 165 (L): CA 53.143 53.143 55.306 -2.163 RESID 165 (L): CB 39.851 39.851 42.477 -2.626 RESID 165 (L): H 7.092 7.092 7.292 -0.200 RESID 166 (K): N 120.238 120.238 117.855 2.383 RESID 166 (K): HA 4.479 4.479 4.713 -0.234 RESID 166 (K): C 172.130 172.130 176.330 -4.200 RESID 166 (K): CA 51.673 51.673 54.920 -3.247 RESID 166 (K): CB 32.767 32.767 35.163 -2.396 RESID 166 (K): H 8.762 8.762 9.267 -0.505 RESID 167 (T): N 112.584 112.584 113.703 -1.119 RESID 167 (T): HA 4.099 4.099 4.321 -0.222 RESID 167 (T): C 171.075 171.075 174.411 -3.336 RESID 167 (T): CA 61.596 61.596 64.658 -3.062 RESID 167 (T): CB 66.846 66.846 68.197 -1.351 RESID 167 (T): H 8.193 8.193 8.348 -0.155 RESID 168 (D): N 120.502 120.502 118.825 1.677 RESID 168 (D): HA 4.449 4.449 4.729 -0.280 RESID 168 (D): C 172.811 172.811 174.743 -1.932 RESID 168 (D): CA 53.643 53.643 53.371 0.272 RESID 168 (D): CB 36.760 36.760 41.747 -4.987 RESID 168 (D): H 8.875 8.875 8.120 0.755 RESID 169 (D): N 121.364 121.364 118.356 3.008 RESID 169 (D): HA 4.816 4.816 4.908 -0.092 RESID 169 (D): C 171.282 171.282 174.320 -3.038 RESID 169 (D): CA 52.436 52.436 53.185 -0.749 RESID 169 (D): CB 40.506 40.506 44.019 -3.513 RESID 169 (D): H 7.871 7.871 7.896 -0.025 RESID 170 (L): N 121.018 121.018 122.014 -0.996 RESID 170 (L): HA 5.205 5.205 5.254 -0.049 RESID 170 (L): C 173.496 173.496 175.099 -1.603 RESID 170 (L): CA 50.766 50.766 53.914 -3.148 RESID 170 (L): CB 42.906 42.906 44.848 -1.942 RESID 170 (L): H 8.097 8.097 8.447 -0.350 RESID 171 (L): N 124.862 124.862 124.609 0.253 RESID 171 (L): HA 5.173 5.173 5.106 0.067 RESID 171 (L): C 172.309 172.309 175.529 -3.220 RESID 171 (L): CA 50.683 50.683 52.813 -2.131 RESID 171 (L): CB 42.003 42.003 43.997 -1.994 RESID 171 (L): H 8.832 8.832 9.059 -0.227 RESID 172 (L): N 120.993 120.993 122.366 -1.373 RESID 172 (L): HA 5.442 5.442 5.363 0.079 RESID 172 (L): C 173.470 173.470 176.392 -2.922 RESID 172 (L): CA 50.643 50.643 53.461 -2.818 RESID 172 (L): CB 42.887 42.887 44.943 -2.056 RESID 172 (L): H 8.749 8.749 8.819 -0.070 RESID 173 (I): N 122.853 122.853 122.996 -0.143 RESID 173 (I): HA 4.767 4.767 4.845 -0.078 RESID 173 (I): C 172.167 172.167 175.119 -2.952 RESID 173 (I): CA 58.772 58.772 59.695 -0.923 RESID 173 (I): CB 37.255 37.255 36.893 0.362 RESID 173 (I): H 8.995 8.995 8.972 0.023 RESID 174 (R): N 123.857 123.857 127.743 -3.886 RESID 174 (R): HA 4.677 4.677 4.825 -0.148 RESID 174 (R): C 172.976 172.976 174.914 -1.938 RESID 174 (R): CA 51.432 51.432 53.633 -2.200 RESID 174 (R): CB 32.071 32.071 35.111 -3.041 RESID 174 (R): H 8.719 8.719 9.388 -0.669 RESID 175 (G): N 107.316 107.316 108.077 -0.761 RESID 175 (G): C 171.907 171.907 174.333 -2.426 RESID 175 (G): CA 42.856 42.856 44.248 -1.391 RESID 175 (G): H 8.819 8.819 8.693 0.126 RESID 176 (K): N 123.236 123.236 125.087 -1.851 RESID 176 (K): HA 4.186 4.186 4.177 0.009 RESID 176 (K): C 174.264 174.264 177.305 -3.041 RESID 176 (K): CA 54.457 54.457 58.179 -3.722 RESID 176 (K): CB 30.881 30.881 32.961 -2.079 RESID 176 (K): H 7.892 7.892 8.356 -0.464 RESID 177 (I): N 123.107 123.107 120.652 2.455 RESID 177 (I): HA 4.125 4.125 4.101 0.024 RESID 177 (I): C 173.624 173.624 174.948 -1.324 RESID 177 (I): CA 58.457 58.457 61.630 -3.173 RESID 177 (I): CB 35.974 35.974 38.425 -2.451 RESID 177 (I): H 8.336 8.336 7.256 1.080 RESID 178 (S): N 119.794 119.794 120.561 -0.767 RESID 178 (S): HA 4.412 4.412 4.542 -0.130 RESID 178 (S): C 171.390 171.390 173.488 -2.098 RESID 178 (S): CA 55.133 55.133 57.727 -2.594 RESID 178 (S): CB 61.209 61.209 64.453 -3.244 RESID 178 (S): H 8.321 8.321 8.255 0.066 RESID 179 (N): N 121.785 121.785 121.692 0.093 RESID 179 (N): HA 4.739 4.739 4.503 0.236 RESID 179 (N): C 171.591 171.591 174.310 -2.719 RESID 179 (N): CA 50.627 50.627 54.396 -3.769 RESID 179 (N): CB 36.475 36.475 37.318 -0.843 RESID 179 (N): H 8.434 8.434 9.260 -0.826 N HA C CA CB H RESID 97 (E): -0.819 -0.271 -2.293 -2.178 -2.262 -0.379 RESID 98 (G): 1.375 ----- -2.983 -2.222 ----- 0.166 RESID 99 (R): -1.228 -0.000 -2.347 -2.665 -3.577 -0.517 RESID 100 (H): 1.295 0.088 -4.713 -3.933 -2.707 -0.124 RESID 101 (M): -0.374 -0.209 -3.622 -2.558 -3.148 0.109 RESID 102 (D): -0.537 0.201 -2.209 -3.911 -2.452 -0.007 RESID 103 (L): -4.971 0.078 -3.110 -3.161 -1.008 0.123 RESID 104 (T): -3.393 0.020 -4.027 -2.979 -2.129 -0.086 RESID 105 (I): -1.158 0.213 -2.947 -3.098 -2.411 0.789 RESID 106 (S): 0.395 -0.118 -2.182 -3.995 -5.175 -0.170 RESID 107 (N): 3.439 0.129 -2.946 -3.321 -3.591 -0.176 RESID 108 (E): -1.638 -0.110 -2.170 -2.825 -2.045 -0.144 RESID 109 (L): 1.284 -0.138 -1.981 -2.082 -4.902 0.606 RESID 110 (T): -2.794 -0.047 -2.249 -3.643 -2.912 -0.696 RESID 111 (G): 1.382 ----- -3.385 -2.159 ----- 0.449 RESID 112 (E): -1.733 -0.226 -3.710 -2.652 -1.091 -0.288 RESID 113 (I): -0.092 0.317 -4.123 -2.016 -0.721 -0.351 RESID 114 (Y): 1.276 -0.018 -4.801 -3.143 -2.139 0.301 RESID 115 (G): 1.876 ----- -3.314 -3.118 ----- -0.334 RESID 116 (P): ----- 0.206 -2.334 -3.403 -0.171 ----- RESID 117 (I): 2.410 -0.153 -4.083 -2.767 -2.951 0.775 RESID 118 (E): -1.721 0.600 -2.040 -3.348 -1.870 -0.335 RESID 119 (V): -0.568 0.104 -1.813 -2.976 -2.848 0.315 RESID 120 (S): -0.009 -0.801 -2.826 -1.324 -3.897 -0.387 RESID 121 (E): -0.052 -0.056 -4.766 -3.388 -3.019 -0.579 RESID 122 (D): -3.910 -0.077 -2.628 -1.420 -2.524 0.157 RESID 123 (M): 2.014 -0.403 -2.657 -2.306 -2.413 0.005 RESID 124 (A): 1.058 -0.359 -0.556 -2.103 -3.306 0.214 RESID 125 (L): 1.829 -0.259 -2.522 -2.846 -4.564 -0.329 RESID 126 (T): -2.839 -0.307 -1.826 -3.386 -2.660 -0.847 RESID 127 (D): -0.578 0.104 -1.985 -2.641 -2.316 -0.934 RESID 128 (L): 2.734 0.072 -2.441 -2.522 -4.019 -0.304 RESID 129 (I): 0.607 -0.293 -2.877 -3.615 -4.173 0.603 RESID 130 (A): -1.728 0.221 -1.361 -2.510 -3.292 -0.605 RESID 131 (L): 2.424 0.025 -2.374 -1.678 -2.651 -0.231 RESID 132 (L): -0.248 -0.141 -1.205 -2.838 -2.895 0.554 RESID 133 (Q): 2.904 0.378 -3.664 -3.051 -1.588 0.440 RESID 134 (A): -0.321 -0.004 -1.511 -2.146 -2.433 0.073 RESID 135 (D): -3.715 -0.009 -2.201 -2.939 -1.997 -0.030 RESID 136 (C): -2.253 -0.022 -3.851 -5.181 -1.234 -0.027 RESID 137 (G): -1.023 ----- -2.226 -2.001 ----- 0.136 RESID 138 (F): -0.616 0.391 -3.174 -2.749 -0.827 -0.678 RESID 139 (D): 4.458 0.019 -2.745 -3.610 -1.821 2.615 RESID 140 (K): -0.994 0.198 -3.137 -2.116 -1.873 0.652 RESID 141 (T): 1.550 -0.154 -2.704 -2.769 -2.906 0.374 RESID 142 (K): -0.146 -0.047 -2.625 -3.003 -1.274 -0.615 RESID 143 (H): 4.658 0.258 -2.851 -4.200 0.416 0.090 RESID 144 (D): -0.927 -0.166 -2.854 -2.607 -1.336 -0.221 RESID 145 (L): -1.122 0.031 -2.745 -3.508 -2.034 0.155 RESID 146 (Y): -1.848 -0.441 -1.606 -2.125 -2.390 0.356 RESID 147 (Y): -3.359 0.006 -2.404 -2.921 -4.351 -0.422 RESID 148 (N): -0.275 -0.147 -3.122 -1.549 -3.744 0.041 RESID 149 (M): 4.589 0.123 -2.239 -3.462 -1.309 -0.000 RESID 150 (D): 1.590 -0.028 -2.462 -1.365 -3.725 0.170 RESID 151 (I): 1.274 -0.430 -1.891 -1.869 -2.002 -0.022 RESID 152 (L): 0.897 0.008 -3.843 -3.399 -2.822 0.223 RESID 153 (D): 0.083 -0.109 -3.829 -2.409 -2.570 -0.150 RESID 154 (S): -4.999 -0.337 -3.758 -3.365 -2.261 -0.642 RESID 155 (N): -2.004 -0.143 -1.852 -2.508 -2.985 0.227 RESID 156 (R): -0.235 -0.096 -2.445 -2.363 -2.429 -0.207 RESID 157 (T): -4.417 -0.195 -2.910 -2.875 -2.040 -0.297 RESID 158 (Q): 0.390 -0.208 -3.411 -2.188 -1.580 -0.627 RESID 159 (S): 1.151 -0.054 -3.980 -3.734 -1.246 -0.269 RESID 160 (L): -6.944 -0.122 -1.728 -2.570 -4.491 -0.595 RESID 161 (K): -2.529 0.042 -0.695 -2.672 -1.929 -0.101 RESID 162 (E): 2.875 -0.227 -2.436 -2.246 -2.408 0.148 RESID 163 (L): 2.384 -0.262 -3.391 -1.990 -2.331 0.530 RESID 164 (G): -0.885 ----- -2.718 -2.657 ----- 0.149 RESID 165 (L): -0.758 -0.012 -2.648 -2.163 -2.626 -0.200 RESID 166 (K): 2.383 -0.234 -4.200 -3.247 -2.396 -0.505 RESID 167 (T): -1.119 -0.222 -3.336 -3.062 -1.351 -0.155 RESID 168 (D): 1.677 -0.280 -1.932 0.272 -4.987 0.755 RESID 169 (D): 3.008 -0.092 -3.038 -0.749 -3.513 -0.025 RESID 170 (L): -0.996 -0.049 -1.603 -3.148 -1.942 -0.350 RESID 171 (L): 0.253 0.067 -3.220 -2.131 -1.994 -0.227 RESID 172 (L): -1.373 0.079 -2.922 -2.818 -2.056 -0.070 RESID 173 (I): -0.143 -0.078 -2.952 -0.923 0.362 0.023 RESID 174 (R): -3.886 -0.148 -1.938 -2.200 -3.041 -0.669 RESID 175 (G): -0.761 ----- -2.426 -1.391 ----- 0.126 RESID 176 (K): -1.851 0.009 -3.041 -3.722 -2.079 -0.464 RESID 177 (I): 2.455 0.024 -1.324 -3.173 -2.451 1.080 RESID 178 (S): -0.767 -0.130 -2.098 -2.594 -3.244 0.066 RESID 179 (N): 0.093 0.236 -2.719 -3.769 -0.843 -0.826 DATA CS_STAT_INFO N RMS: 2.251 ppm Count: 83 Average Difference: 0.208 +/- 2.255 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 90 Average Difference: 0.041 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 2.850 ppm Count: 84 Average Difference: 2.717 +/- 0.865 ppm DATA CS_STAT_INFO CA RMS: 2.827 ppm Count: 84 Average Difference: 2.703 +/- 0.833 ppm DATA CS_STAT_INFO CB RMS: 2.710 ppm Count: 78 Average Difference: 2.468 +/- 1.129 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 83 Average Difference: 0.036 +/- 0.509 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 125.213 -1.844 RESID 96 (I): HA 4.028 4.028 3.934 0.094 RESID 96 (I): C 173.090 173.090 176.009 -2.919 RESID 96 (I): CA 58.179 58.179 61.556 -3.377 RESID 96 (I): CB 35.986 35.986 37.112 -1.126 RESID 96 (I): H 7.966 7.966 8.166 -0.200 RESID 97 (E): N 125.407 125.407 126.886 -1.479 RESID 97 (E): HA 4.223 4.223 4.275 -0.052 RESID 97 (E): C 173.962 173.962 176.104 -2.142 RESID 97 (E): CA 53.771 53.771 56.066 -2.295 RESID 97 (E): CB 27.694 27.694 31.101 -3.407 RESID 97 (E): H 8.445 8.445 8.316 0.129 RESID 98 (G): N 110.529 110.529 108.683 1.846 RESID 98 (G): C 171.069 171.069 173.513 -2.444 RESID 98 (G): CA 42.322 42.322 44.678 -2.357 RESID 98 (G): H 8.333 8.333 8.643 -0.310 RESID 99 (R): N 120.647 120.647 118.696 1.951 RESID 99 (R): HA 4.193 4.193 4.690 -0.497 RESID 99 (R): C 173.490 173.490 174.261 -0.771 RESID 99 (R): CA 53.749 53.749 53.465 0.284 RESID 99 (R): CB 27.949 27.949 32.154 -4.205 RESID 99 (R): H 8.388 8.388 8.802 -0.414 RESID 100 (H): N 120.797 120.797 119.500 1.297 RESID 100 (H): HA 5.215 5.215 5.087 0.128 RESID 100 (H): C 170.919 170.919 175.473 -4.554 RESID 100 (H): CA 51.853 51.853 56.427 -4.574 RESID 100 (H): CB 28.876 28.876 31.062 -2.186 RESID 100 (H): H 8.427 8.427 8.506 -0.079 RESID 101 (M): N 118.999 118.999 118.822 0.177 RESID 101 (M): HA 4.600 4.600 4.777 -0.177 RESID 101 (M): C 170.000 170.000 173.631 -3.631 RESID 101 (M): CA 51.785 51.785 54.410 -2.625 RESID 101 (M): CB 33.540 33.540 36.713 -3.173 RESID 101 (M): H 9.123 9.123 8.956 0.167 RESID 102 (D): N 122.054 122.054 122.795 -0.741 RESID 102 (D): HA 5.491 5.491 5.372 0.119 RESID 102 (D): C 173.413 173.413 175.440 -2.027 RESID 102 (D): CA 50.320 50.320 53.673 -3.353 RESID 102 (D): CB 39.722 39.722 42.167 -2.445 RESID 102 (D): H 8.469 8.469 8.516 -0.047 RESID 103 (L): N 122.521 122.521 125.671 -3.150 RESID 103 (L): HA 5.046 5.046 4.713 0.333 RESID 103 (L): C 173.374 173.374 176.549 -3.175 RESID 103 (L): CA 50.607 50.607 53.220 -2.613 RESID 103 (L): CB 43.482 43.482 43.805 -0.323 RESID 103 (L): H 8.906 8.906 8.737 0.169 RESID 104 (T): N 118.388 118.388 121.149 -2.761 RESID 104 (T): HA 4.742 4.742 4.687 0.055 RESID 104 (T): C 169.447 169.447 173.557 -4.110 RESID 104 (T): CA 59.633 59.633 62.556 -2.923 RESID 104 (T): CB 67.582 67.582 69.743 -2.161 RESID 104 (T): H 8.252 8.252 8.222 0.030 RESID 105 (I): N 125.507 125.507 126.260 -0.753 RESID 105 (I): HA 5.101 5.101 4.776 0.325 RESID 105 (I): C 172.181 172.181 174.810 -2.629 RESID 105 (I): CA 55.943 55.943 58.977 -3.034 RESID 105 (I): CB 37.062 37.062 39.472 -2.410 RESID 105 (I): H 8.899 8.899 8.308 0.591 RESID 106 (S): N 121.089 121.089 120.122 0.967 RESID 106 (S): HA 5.069 5.069 5.104 -0.035 RESID 106 (S): C 170.721 170.721 172.721 -2.000 RESID 106 (S): CA 52.959 52.959 56.684 -3.725 RESID 106 (S): CB 61.679 61.679 65.394 -3.715 RESID 106 (S): H 9.002 9.002 9.107 -0.105 RESID 107 (N): N 125.868 125.868 125.945 -0.077 RESID 107 (N): HA 4.979 4.979 4.863 0.116 RESID 107 (N): C 172.989 172.989 175.746 -2.757 RESID 107 (N): CA 49.736 49.736 52.949 -3.212 RESID 107 (N): CB 36.444 36.444 39.385 -2.941 RESID 107 (N): H 8.925 8.925 9.114 -0.189 RESID 108 (E): N 125.394 125.394 126.853 -1.459 RESID 108 (E): HA 4.056 4.056 4.217 -0.161 RESID 108 (E): C 175.116 175.116 177.352 -2.236 RESID 108 (E): CA 55.648 55.648 58.605 -2.957 RESID 108 (E): CB 27.700 27.700 29.836 -2.136 RESID 108 (E): H 8.812 8.812 8.636 0.176 RESID 109 (L): N 118.962 118.962 119.905 -0.943 RESID 109 (L): HA 4.237 4.237 4.264 -0.027 RESID 109 (L): C 176.749 176.749 178.704 -1.955 RESID 109 (L): CA 54.582 54.582 57.400 -2.818 RESID 109 (L): CB 37.973 37.973 42.748 -4.775 RESID 109 (L): H 8.451 8.451 7.982 0.469 RESID 110 (T): N 106.273 106.273 108.475 -2.202 RESID 110 (T): HA 4.347 4.347 4.409 -0.062 RESID 110 (T): C 173.847 173.847 176.172 -2.325 RESID 110 (T): CA 58.381 58.381 61.933 -3.552 RESID 110 (T): CB 67.866 67.866 70.981 -3.115 RESID 110 (T): H 7.277 7.277 7.873 -0.596 RESID 111 (G): N 111.840 111.840 111.369 0.471 RESID 111 (G): C 171.299 171.299 174.475 -3.176 RESID 111 (G): CA 42.965 42.965 45.216 -2.251 RESID 111 (G): H 8.277 8.277 8.186 0.091 RESID 112 (E): N 119.781 119.781 120.993 -1.212 RESID 112 (E): HA 4.164 4.164 4.414 -0.250 RESID 112 (E): C 171.995 171.995 175.759 -3.764 RESID 112 (E): CA 53.639 53.639 56.596 -2.957 RESID 112 (E): CB 29.521 29.521 30.660 -1.139 RESID 112 (E): H 7.529 7.529 7.910 -0.381 RESID 113 (I): N 122.444 122.444 122.471 -0.027 RESID 113 (I): HA 4.703 4.703 4.378 0.325 RESID 113 (I): C 172.266 172.266 176.463 -4.197 RESID 113 (I): CA 56.970 56.970 59.077 -2.107 RESID 113 (I): CB 37.026 37.026 37.594 -0.568 RESID 113 (I): H 8.171 8.171 8.478 -0.307 RESID 114 (Y): N 128.112 128.112 126.485 1.627 RESID 114 (Y): HA 4.770 4.770 4.798 -0.028 RESID 114 (Y): C 171.658 171.658 176.530 -4.872 RESID 114 (Y): CA 53.773 53.773 56.433 -2.660 RESID 114 (Y): CB 38.812 38.812 40.570 -1.758 RESID 114 (Y): H 9.437 9.437 9.132 0.305 RESID 115 (G): N 110.310 110.310 108.399 1.911 RESID 115 (G): C 168.928 168.928 172.627 -3.699 RESID 115 (G): CA 40.748 40.748 43.889 -3.141 RESID 115 (G): H 8.382 8.382 8.695 -0.313 RESID 116 (P): HA 4.636 4.636 4.497 0.139 RESID 116 (P): C 173.928 173.928 176.256 -2.328 RESID 116 (P): CA 59.684 59.684 62.735 -3.051 RESID 116 (P): CB 31.606 31.606 31.911 -0.305 RESID 117 (I): N 123.634 123.634 120.714 2.920 RESID 117 (I): HA 4.341 4.341 4.560 -0.219 RESID 117 (I): C 171.195 171.195 174.913 -3.718 RESID 117 (I): CA 57.024 57.024 59.607 -2.583 RESID 117 (I): CB 37.275 37.275 40.453 -3.178 RESID 117 (I): H 9.534 9.534 8.814 0.720 RESID 118 (E): N 125.901 125.901 127.128 -1.227 RESID 118 (E): HA 5.016 5.016 4.459 0.557 RESID 118 (E): C 173.573 173.573 175.670 -2.097 RESID 118 (E): CA 52.809 52.809 56.385 -3.576 RESID 118 (E): CB 27.887 27.887 29.817 -1.931 RESID 118 (E): H 8.296 8.296 8.652 -0.356 RESID 119 (V): N 119.239 119.239 119.452 -0.213 RESID 119 (V): HA 4.615 4.615 4.438 0.177 RESID 119 (V): C 172.108 172.108 174.168 -2.060 RESID 119 (V): CA 55.743 55.743 59.128 -3.385 RESID 119 (V): CB 32.959 32.959 35.918 -2.959 RESID 119 (V): H 8.979 8.979 8.637 0.342 RESID 120 (S): N 114.845 114.845 115.340 -0.495 RESID 120 (S): HA 4.383 4.383 5.112 -0.729 RESID 120 (S): C 173.572 173.572 176.223 -2.651 RESID 120 (S): CA 54.569 54.569 57.358 -2.789 RESID 120 (S): CB 61.278 61.278 65.507 -4.229 RESID 120 (S): H 8.171 8.171 8.795 -0.624 RESID 121 (E): N 124.493 124.493 122.879 1.614 RESID 121 (E): HA 4.033 4.033 4.026 0.007 RESID 121 (E): C 171.865 171.865 177.114 -5.249 RESID 121 (E): CA 55.546 55.546 59.294 -3.748 RESID 121 (E): CB 26.688 26.688 29.604 -2.916 RESID 121 (E): H 8.474 8.474 8.333 0.141 RESID 122 (D): N 114.875 114.875 118.826 -3.951 RESID 122 (D): HA 4.643 4.643 4.655 -0.012 RESID 122 (D): C 172.956 172.956 175.643 -2.687 RESID 122 (D): CA 51.240 51.240 54.044 -2.804 RESID 122 (D): CB 38.661 38.661 41.019 -2.357 RESID 122 (D): H 7.755 7.755 8.358 -0.603 RESID 123 (M): N 122.256 122.256 120.463 1.793 RESID 123 (M): HA 3.990 3.990 4.298 -0.308 RESID 123 (M): C 172.097 172.097 174.508 -2.411 RESID 123 (M): CA 53.909 53.909 56.233 -2.324 RESID 123 (M): CB 31.724 31.724 33.801 -2.077 RESID 123 (M): H 7.401 7.401 7.469 -0.068 RESID 124 (A): N 127.989 127.989 126.927 1.062 RESID 124 (A): HA 4.185 4.185 4.585 -0.400 RESID 124 (A): C 177.582 177.582 178.159 -0.577 RESID 124 (A): CA 49.111 49.111 51.297 -2.186 RESID 124 (A): CB 16.897 16.897 20.251 -3.354 RESID 124 (A): H 8.852 8.852 8.495 0.357 RESID 125 (L): N 124.744 124.744 122.854 1.890 RESID 125 (L): HA 3.810 3.810 4.073 -0.263 RESID 125 (L): C 175.807 175.807 178.315 -2.508 RESID 125 (L): CA 55.705 55.705 58.580 -2.875 RESID 125 (L): CB 37.002 37.002 41.472 -4.470 RESID 125 (L): H 8.624 8.624 8.966 -0.342 RESID 126 (T): N 107.639 107.639 110.798 -3.159 RESID 126 (T): HA 3.747 3.747 4.083 -0.336 RESID 126 (T): C 174.479 174.479 176.244 -1.765 RESID 126 (T): CA 62.482 62.482 65.818 -3.336 RESID 126 (T): CB 65.431 65.431 67.835 -2.404 RESID 126 (T): H 7.704 7.704 8.380 -0.676 RESID 127 (D): N 121.897 121.897 122.546 -0.649 RESID 127 (D): HA 4.600 4.600 4.536 0.064 RESID 127 (D): C 175.970 175.970 178.146 -2.176 RESID 127 (D): CA 54.281 54.281 56.895 -2.614 RESID 127 (D): CB 37.779 37.779 40.120 -2.341 RESID 127 (D): H 7.020 7.020 7.376 -0.356 RESID 128 (L): N 125.095 125.095 122.544 2.551 RESID 128 (L): HA 4.093 4.093 4.025 0.068 RESID 128 (L): C 175.625 175.625 178.216 -2.591 RESID 128 (L): CA 55.275 55.275 57.849 -2.574 RESID 128 (L): CB 37.801 37.801 41.843 -4.042 RESID 128 (L): H 7.775 7.775 8.128 -0.353 RESID 129 (I): N 119.087 119.087 118.621 0.466 RESID 129 (I): HA 3.171 3.171 3.455 -0.284 RESID 129 (I): C 174.699 174.699 177.553 -2.854 RESID 129 (I): CA 61.600 61.600 65.380 -3.780 RESID 129 (I): CB 33.160 33.160 37.290 -4.130 RESID 129 (I): H 8.506 8.506 8.031 0.475 RESID 130 (A): N 121.150 121.150 122.969 -1.819 RESID 130 (A): HA 4.229 4.229 4.049 0.180 RESID 130 (A): C 178.076 178.076 179.555 -1.479 RESID 130 (A): CA 52.675 52.675 55.232 -2.557 RESID 130 (A): CB 15.091 15.091 18.018 -2.927 RESID 130 (A): H 7.414 7.414 7.919 -0.505 RESID 131 (L): N 122.122 122.122 119.741 2.381 RESID 131 (L): HA 4.133 4.133 4.028 0.105 RESID 131 (L): C 175.953 175.953 178.531 -2.578 RESID 131 (L): CA 55.738 55.738 57.868 -2.130 RESID 131 (L): CB 39.175 39.175 42.167 -2.992 RESID 131 (L): H 7.411 7.411 7.788 -0.377 RESID 132 (L): N 118.373 118.373 118.803 -0.430 RESID 132 (L): HA 3.720 3.720 3.917 -0.197 RESID 132 (L): C 178.439 178.439 179.645 -1.206 RESID 132 (L): CA 54.750 54.750 57.691 -2.941 RESID 132 (L): CB 37.945 37.945 41.242 -3.297 RESID 132 (L): H 8.393 8.393 8.168 0.225 RESID 133 (Q): N 121.342 121.342 118.542 2.800 RESID 133 (Q): HA 4.671 4.671 4.510 0.161 RESID 133 (Q): C 174.767 174.767 178.390 -3.623 RESID 133 (Q): CA 55.942 55.942 58.763 -2.821 RESID 133 (Q): CB 26.894 26.894 28.808 -1.914 RESID 133 (Q): H 8.879 8.879 8.641 0.238 RESID 134 (A): N 121.096 121.096 121.063 0.033 RESID 134 (A): HA 4.157 4.157 4.190 -0.033 RESID 134 (A): C 177.346 177.346 178.394 -1.048 RESID 134 (A): CA 52.093 52.093 54.011 -1.918 RESID 134 (A): CB 16.159 16.159 18.456 -2.297 RESID 134 (A): H 7.446 7.446 7.422 0.024 RESID 135 (D): N 114.176 114.176 119.306 -5.130 RESID 135 (D): HA 4.781 4.781 4.697 0.084 RESID 135 (D): C 175.627 175.627 177.498 -1.871 RESID 135 (D): CA 53.144 53.144 55.765 -2.621 RESID 135 (D): CB 40.130 40.130 42.438 -2.308 RESID 135 (D): H 8.422 8.422 8.803 -0.381 RESID 136 (C): N 114.632 114.632 117.630 -2.998 RESID 136 (C): HA 4.115 4.115 4.644 -0.529 RESID 136 (C): C 171.829 171.829 175.654 -3.825 RESID 136 (C): CA 54.206 54.206 58.884 -4.678 RESID 136 (C): CB 26.851 26.851 28.366 -1.515 RESID 136 (C): H 7.675 7.675 7.638 0.037 RESID 137 (G): N 106.852 106.852 108.013 -1.161 RESID 137 (G): C 171.901 171.901 174.333 -2.432 RESID 137 (G): CA 43.718 43.718 45.612 -1.894 RESID 137 (G): H 7.829 7.829 7.589 0.240 RESID 138 (F): N 120.603 120.603 121.102 -0.499 RESID 138 (F): HA 4.484 4.484 4.244 0.240 RESID 138 (F): C 171.363 171.363 174.422 -3.059 RESID 138 (F): CA 55.646 55.646 59.167 -3.521 RESID 138 (F): CB 38.335 38.335 40.368 -2.033 RESID 138 (F): H 7.339 7.339 7.837 -0.498 RESID 139 (D): N 133.493 133.493 127.017 6.476 RESID 139 (D): HA 4.649 4.649 4.798 -0.149 RESID 139 (D): C 173.524 173.524 175.841 -2.317 RESID 139 (D): CA 49.009 49.009 52.418 -3.409 RESID 139 (D): CB 39.445 39.445 42.378 -2.933 RESID 139 (D): H 10.624 10.624 7.730 2.894 RESID 140 (K): N 124.540 124.540 124.993 -0.453 RESID 140 (K): HA 3.972 3.972 4.070 -0.098 RESID 140 (K): C 174.182 174.182 177.500 -3.318 RESID 140 (K): CA 55.738 55.738 58.343 -2.605 RESID 140 (K): CB 29.829 29.829 32.111 -2.283 RESID 140 (K): H 8.858 8.858 8.093 0.765 RESID 141 (T): N 109.766 109.766 110.267 -0.501 RESID 141 (T): HA 4.200 4.200 4.321 -0.121 RESID 141 (T): C 172.694 172.694 175.873 -3.179 RESID 141 (T): CA 60.690 60.690 63.889 -3.199 RESID 141 (T): CB 66.700 66.700 69.070 -2.370 RESID 141 (T): H 8.477 8.477 8.574 -0.097 RESID 142 (K): N 118.834 118.834 118.959 -0.125 RESID 142 (K): HA 4.293 4.293 4.358 -0.065 RESID 142 (K): C 173.009 173.009 175.870 -2.861 RESID 142 (K): CA 53.557 53.557 56.058 -2.501 RESID 142 (K): CB 33.173 33.173 33.975 -0.802 RESID 142 (K): H 7.078 7.078 7.694 -0.616 RESID 143 (H): N 121.743 121.743 117.626 4.117 RESID 143 (H): HA 5.411 5.411 5.239 0.172 RESID 143 (H): C 170.614 170.614 173.369 -2.755 RESID 143 (H): CA 51.177 51.177 55.376 -4.199 RESID 143 (H): CB 33.980 33.980 33.900 0.080 RESID 143 (H): H 8.044 8.044 8.116 -0.072 RESID 144 (D): N 118.538 118.538 119.399 -0.861 RESID 144 (D): HA 5.194 5.194 5.365 -0.171 RESID 144 (D): C 171.326 171.326 174.449 -3.123 RESID 144 (D): CA 50.729 50.729 53.175 -2.446 RESID 144 (D): CB 44.169 44.169 45.579 -1.410 RESID 144 (D): H 9.037 9.037 9.297 -0.260 RESID 145 (L): N 123.222 123.222 123.496 -0.274 RESID 145 (L): HA 5.195 5.195 5.149 0.046 RESID 145 (L): C 172.097 172.097 174.724 -2.627 RESID 145 (L): CA 50.489 50.489 53.899 -3.410 RESID 145 (L): CB 42.073 42.073 44.340 -2.267 RESID 145 (L): H 9.211 9.211 8.931 0.280 RESID 146 (Y): N 124.523 124.523 126.156 -1.633 RESID 146 (Y): HA 5.125 5.125 5.623 -0.498 RESID 146 (Y): C 172.960 172.960 174.618 -1.658 RESID 146 (Y): CA 54.224 54.224 56.368 -2.144 RESID 146 (Y): CB 39.521 39.521 41.946 -2.425 RESID 146 (Y): H 9.729 9.729 9.362 0.367 RESID 147 (Y): N 120.278 120.278 123.238 -2.960 RESID 147 (Y): HA 4.981 4.981 4.976 0.005 RESID 147 (Y): C 172.603 172.603 174.937 -2.334 RESID 147 (Y): CA 53.023 53.023 56.038 -3.014 RESID 147 (Y): CB 37.861 37.861 42.345 -4.484 RESID 147 (Y): H 8.847 8.847 9.210 -0.363 RESID 148 (N): N 127.571 127.571 127.497 0.074 RESID 148 (N): HA 3.931 3.931 4.052 -0.121 RESID 148 (N): C 171.666 171.666 174.724 -3.058 RESID 148 (N): CA 52.146 52.146 53.897 -1.750 RESID 148 (N): CB 33.744 33.744 37.419 -3.675 RESID 148 (N): H 9.240 9.240 9.166 0.074 RESID 149 (M): N 114.800 114.800 110.406 4.394 RESID 149 (M): HA 4.332 4.332 4.165 0.167 RESID 149 (M): C 172.569 172.569 174.778 -2.209 RESID 149 (M): CA 53.375 53.375 56.822 -3.447 RESID 149 (M): CB 29.579 29.579 30.879 -1.300 RESID 149 (M): H 8.435 8.435 8.415 0.020 RESID 150 (D): N 120.771 120.771 119.035 1.736 RESID 150 (D): HA 4.901 4.901 5.001 -0.100 RESID 150 (D): C 171.523 171.523 173.944 -2.421 RESID 150 (D): CA 50.774 50.774 52.215 -1.441 RESID 150 (D): CB 40.618 40.618 44.482 -3.864 RESID 150 (D): H 8.049 8.049 7.869 0.180 RESID 151 (I): N 122.426 122.426 120.841 1.585 RESID 151 (I): HA 3.432 3.432 3.838 -0.406 RESID 151 (I): C 173.911 173.911 175.910 -1.999 RESID 151 (I): CA 58.923 58.923 60.958 -2.035 RESID 151 (I): CB 36.323 36.323 38.317 -1.994 RESID 151 (I): H 8.167 8.167 8.202 -0.035 RESID 152 (L): N 130.060 130.060 129.617 0.443 RESID 152 (L): HA 4.347 4.347 4.379 -0.032 RESID 152 (L): C 171.941 171.941 175.697 -3.756 RESID 152 (L): CA 50.434 50.434 53.616 -3.182 RESID 152 (L): CB 39.131 39.131 41.353 -2.222 RESID 152 (L): H 8.879 8.879 8.851 0.028 RESID 153 (D): N 123.724 123.724 124.324 -0.600 RESID 153 (D): HA 4.401 4.401 4.502 -0.101 RESID 153 (D): C 173.776 173.776 177.298 -3.522 RESID 153 (D): CA 51.498 51.498 54.061 -2.563 RESID 153 (D): CB 39.232 39.232 42.174 -2.942 RESID 153 (D): H 8.263 8.263 8.185 0.078 RESID 154 (S): N 118.520 118.520 121.653 -3.133 RESID 154 (S): HA 3.946 3.946 4.260 -0.314 RESID 154 (S): C 171.147 171.147 174.897 -3.750 RESID 154 (S): CA 57.414 57.414 60.069 -2.655 RESID 154 (S): CB 60.625 60.625 62.974 -2.349 RESID 154 (S): H 8.148 8.148 8.818 -0.670 RESID 155 (N): N 117.858 117.858 118.186 -0.328 RESID 155 (N): HA 4.669 4.669 4.767 -0.098 RESID 155 (N): C 173.214 173.214 174.741 -1.527 RESID 155 (N): CA 50.617 50.617 52.836 -2.219 RESID 155 (N): CB 36.386 36.386 39.769 -3.383 RESID 155 (N): H 8.447 8.447 8.247 0.200 RESID 156 (R): N 120.412 120.412 120.657 -0.245 RESID 156 (R): HA 4.275 4.275 4.390 -0.115 RESID 156 (R): C 173.254 173.254 175.846 -2.592 RESID 156 (R): CA 54.165 54.165 56.352 -2.187 RESID 156 (R): CB 28.513 28.513 30.226 -1.712 RESID 156 (R): H 7.573 7.573 7.646 -0.073 RESID 157 (T): N 111.331 111.331 114.700 -3.369 RESID 157 (T): HA 4.299 4.299 4.388 -0.089 RESID 157 (T): C 171.802 171.802 174.703 -2.901 RESID 157 (T): CA 58.545 58.545 61.355 -2.810 RESID 157 (T): CB 66.406 66.406 68.571 -2.165 RESID 157 (T): H 8.074 8.074 8.547 -0.473 RESID 158 (Q): N 121.132 121.132 120.264 0.868 RESID 158 (Q): HA 4.300 4.300 4.588 -0.288 RESID 158 (Q): C 171.791 171.791 175.132 -3.341 RESID 158 (Q): CA 54.040 54.040 55.932 -1.892 RESID 158 (Q): CB 28.518 28.518 30.561 -2.042 RESID 158 (Q): H 7.212 7.212 7.781 -0.569 RESID 159 (S): N 116.035 116.035 114.933 1.102 RESID 159 (S): HA 4.914 4.914 5.033 -0.119 RESID 159 (S): C 172.686 172.686 176.741 -4.055 RESID 159 (S): CA 53.828 53.828 57.765 -3.937 RESID 159 (S): CB 63.291 63.291 64.731 -1.440 RESID 159 (S): H 8.675 8.675 9.039 -0.364 RESID 160 (L): N 117.232 117.232 123.904 -6.672 RESID 160 (L): HA 3.750 3.750 3.869 -0.119 RESID 160 (L): C 176.536 176.536 178.110 -1.574 RESID 160 (L): CA 55.384 55.384 58.272 -2.888 RESID 160 (L): CB 36.695 36.695 41.136 -4.441 RESID 160 (L): H 8.165 8.165 8.857 -0.692 RESID 161 (K): N 117.371 117.371 117.868 -0.497 RESID 161 (K): HA 3.996 3.996 4.076 -0.080 RESID 161 (K): C 177.885 177.885 178.371 -0.486 RESID 161 (K): CA 56.215 56.215 58.822 -2.607 RESID 161 (K): CB 30.046 30.046 31.940 -1.894 RESID 161 (K): H 8.279 8.279 8.300 -0.021 RESID 162 (E): N 121.556 121.556 119.588 1.968 RESID 162 (E): HA 3.888 3.888 4.157 -0.269 RESID 162 (E): C 175.783 175.783 177.955 -2.172 RESID 162 (E): CA 56.189 56.189 58.257 -2.068 RESID 162 (E): CB 27.097 27.097 29.392 -2.295 RESID 162 (E): H 7.785 7.785 7.695 0.090 RESID 163 (L): N 118.309 118.309 117.024 1.285 RESID 163 (L): HA 4.077 4.077 4.376 -0.299 RESID 163 (L): C 174.035 174.035 177.417 -3.382 RESID 163 (L): CA 52.855 52.855 55.068 -2.213 RESID 163 (L): CB 39.739 39.739 42.099 -2.360 RESID 163 (L): H 7.761 7.761 7.200 0.561 RESID 164 (G): N 105.113 105.113 105.086 0.027 RESID 164 (G): C 171.419 171.419 174.259 -2.840 RESID 164 (G): CA 42.400 42.400 45.120 -2.720 RESID 164 (G): H 7.541 7.541 7.172 0.369 RESID 165 (L): N 119.694 119.694 121.101 -1.407 RESID 165 (L): HA 4.099 4.099 4.482 -0.383 RESID 165 (L): C 173.046 173.046 176.279 -3.233 RESID 165 (L): CA 53.143 53.143 54.998 -1.855 RESID 165 (L): CB 39.851 39.851 42.381 -2.530 RESID 165 (L): H 7.092 7.092 7.457 -0.365 RESID 166 (K): N 120.238 120.238 119.900 0.338 RESID 166 (K): HA 4.479 4.479 4.731 -0.252 RESID 166 (K): C 172.130 172.130 176.835 -4.705 RESID 166 (K): CA 51.673 51.673 54.640 -2.967 RESID 166 (K): CB 32.767 32.767 35.113 -2.346 RESID 166 (K): H 8.762 8.762 8.720 0.042 RESID 167 (T): N 112.584 112.584 113.726 -1.142 RESID 167 (T): HA 4.099 4.099 4.224 -0.125 RESID 167 (T): C 171.075 171.075 174.523 -3.448 RESID 167 (T): CA 61.596 61.596 63.992 -2.396 RESID 167 (T): CB 66.846 66.846 68.358 -1.512 RESID 167 (T): H 8.193 8.193 8.671 -0.478 RESID 168 (D): N 120.502 120.502 118.226 2.276 RESID 168 (D): HA 4.449 4.449 4.784 -0.335 RESID 168 (D): C 172.811 172.811 174.929 -2.118 RESID 168 (D): CA 53.643 53.643 54.032 -0.389 RESID 168 (D): CB 36.760 36.760 41.030 -4.270 RESID 168 (D): H 8.875 8.875 8.333 0.542 RESID 169 (D): N 121.364 121.364 120.963 0.401 RESID 169 (D): HA 4.816 4.816 4.948 -0.132 RESID 169 (D): C 171.282 171.282 174.671 -3.389 RESID 169 (D): CA 52.436 52.436 53.521 -1.085 RESID 169 (D): CB 40.506 40.506 43.558 -3.052 RESID 169 (D): H 7.871 7.871 7.788 0.083 RESID 170 (L): N 121.018 121.018 120.818 0.200 RESID 170 (L): HA 5.205 5.205 5.166 0.039 RESID 170 (L): C 173.496 173.496 174.839 -1.343 RESID 170 (L): CA 50.766 50.766 54.098 -3.332 RESID 170 (L): CB 42.906 42.906 45.695 -2.789 RESID 170 (L): H 8.097 8.097 8.216 -0.119 RESID 171 (L): N 124.862 124.862 123.991 0.871 RESID 171 (L): HA 5.173 5.173 5.143 0.030 RESID 171 (L): C 172.309 172.309 175.536 -3.227 RESID 171 (L): CA 50.683 50.683 52.799 -2.116 RESID 171 (L): CB 42.003 42.003 44.160 -2.157 RESID 171 (L): H 8.832 8.832 8.908 -0.076 RESID 172 (L): N 120.993 120.993 122.006 -1.013 RESID 172 (L): HA 5.442 5.442 5.423 0.019 RESID 172 (L): C 173.470 173.470 176.266 -2.796 RESID 172 (L): CA 50.643 50.643 53.407 -2.764 RESID 172 (L): CB 42.887 42.887 45.280 -2.393 RESID 172 (L): H 8.749 8.749 8.800 -0.051 RESID 173 (I): N 122.853 122.853 121.407 1.446 RESID 173 (I): HA 4.767 4.767 5.001 -0.234 RESID 173 (I): C 172.167 172.167 174.753 -2.586 RESID 173 (I): CA 58.772 58.772 59.002 -0.230 RESID 173 (I): CB 37.255 37.255 37.751 -0.496 RESID 173 (I): H 8.995 8.995 8.665 0.330 RESID 174 (R): N 123.857 123.857 127.862 -4.005 RESID 174 (R): HA 4.677 4.677 4.875 -0.198 RESID 174 (R): C 172.976 172.976 174.661 -1.685 RESID 174 (R): CA 51.432 51.432 53.138 -1.706 RESID 174 (R): CB 32.071 32.071 34.759 -2.688 RESID 174 (R): H 8.719 8.719 9.028 -0.309 RESID 175 (G): N 107.316 107.316 109.631 -2.315 RESID 175 (G): C 171.907 171.907 174.080 -2.173 RESID 175 (G): CA 42.856 42.856 44.778 -1.922 RESID 175 (G): H 8.819 8.819 8.693 0.126 RESID 176 (K): N 123.236 123.236 123.598 -0.362 RESID 176 (K): HA 4.186 4.186 4.179 0.007 RESID 176 (K): C 174.264 174.264 177.806 -3.542 RESID 176 (K): CA 54.457 54.457 58.574 -4.117 RESID 176 (K): CB 30.881 30.881 32.947 -2.066 RESID 176 (K): H 7.892 7.892 8.238 -0.346 RESID 177 (I): N 123.107 123.107 120.642 2.465 RESID 177 (I): HA 4.125 4.125 4.041 0.084 RESID 177 (I): C 173.624 173.624 175.698 -2.074 RESID 177 (I): CA 58.457 58.457 61.636 -3.179 RESID 177 (I): CB 35.974 35.974 36.138 -0.164 RESID 177 (I): H 8.336 8.336 7.751 0.585 RESID 178 (S): N 119.794 119.794 122.674 -2.880 RESID 178 (S): HA 4.412 4.412 4.411 0.001 RESID 178 (S): C 171.390 171.390 175.744 -4.354 RESID 178 (S): CA 55.133 55.133 58.695 -3.562 RESID 178 (S): CB 61.209 61.209 64.511 -3.302 RESID 178 (S): H 8.321 8.321 8.357 -0.036 RESID 179 (N): N 121.785 121.785 120.734 1.051 RESID 179 (N): HA 4.739 4.739 4.335 0.404 RESID 179 (N): C 171.591 171.591 174.949 -3.358 RESID 179 (N): CA 50.627 50.627 54.927 -4.300 RESID 179 (N): CB 36.475 36.475 37.556 -1.081 RESID 179 (N): H 8.434 8.434 8.609 -0.175 N HA C CA CB H RESID 97 (E): -1.479 -0.052 -2.142 -2.295 -3.407 0.129 RESID 98 (G): 1.846 ----- -2.444 -2.357 ----- -0.310 RESID 99 (R): 1.951 -0.497 -0.771 0.284 -4.205 -0.414 RESID 100 (H): 1.297 0.128 -4.554 -4.574 -2.186 -0.079 RESID 101 (M): 0.177 -0.177 -3.631 -2.625 -3.173 0.167 RESID 102 (D): -0.741 0.119 -2.027 -3.353 -2.445 -0.047 RESID 103 (L): -3.150 0.333 -3.175 -2.613 -0.323 0.169 RESID 104 (T): -2.761 0.055 -4.110 -2.923 -2.161 0.030 RESID 105 (I): -0.753 0.325 -2.629 -3.034 -2.410 0.591 RESID 106 (S): 0.967 -0.035 -2.000 -3.725 -3.715 -0.105 RESID 107 (N): -0.077 0.116 -2.757 -3.212 -2.941 -0.189 RESID 108 (E): -1.459 -0.161 -2.236 -2.957 -2.136 0.176 RESID 109 (L): -0.943 -0.027 -1.955 -2.818 -4.775 0.469 RESID 110 (T): -2.202 -0.062 -2.325 -3.552 -3.115 -0.596 RESID 111 (G): 0.471 ----- -3.176 -2.251 ----- 0.091 RESID 112 (E): -1.212 -0.250 -3.764 -2.957 -1.139 -0.381 RESID 113 (I): -0.027 0.325 -4.197 -2.107 -0.568 -0.307 RESID 114 (Y): 1.627 -0.028 -4.872 -2.660 -1.758 0.305 RESID 115 (G): 1.911 ----- -3.699 -3.141 ----- -0.313 RESID 116 (P): ----- 0.139 -2.328 -3.051 -0.305 ----- RESID 117 (I): 2.920 -0.219 -3.718 -2.583 -3.178 0.720 RESID 118 (E): -1.227 0.557 -2.097 -3.576 -1.931 -0.356 RESID 119 (V): -0.213 0.177 -2.060 -3.385 -2.959 0.342 RESID 120 (S): -0.495 -0.729 -2.651 -2.789 -4.229 -0.624 RESID 121 (E): 1.614 0.007 -5.249 -3.748 -2.916 0.141 RESID 122 (D): -3.951 -0.012 -2.687 -2.804 -2.357 -0.603 RESID 123 (M): 1.793 -0.308 -2.411 -2.324 -2.077 -0.068 RESID 124 (A): 1.062 -0.400 -0.577 -2.186 -3.354 0.357 RESID 125 (L): 1.890 -0.263 -2.508 -2.875 -4.470 -0.342 RESID 126 (T): -3.159 -0.336 -1.765 -3.336 -2.404 -0.676 RESID 127 (D): -0.649 0.064 -2.176 -2.614 -2.341 -0.356 RESID 128 (L): 2.551 0.068 -2.591 -2.574 -4.042 -0.353 RESID 129 (I): 0.466 -0.284 -2.854 -3.780 -4.130 0.475 RESID 130 (A): -1.819 0.180 -1.479 -2.557 -2.927 -0.505 RESID 131 (L): 2.381 0.105 -2.578 -2.130 -2.992 -0.377 RESID 132 (L): -0.430 -0.197 -1.206 -2.941 -3.297 0.225 RESID 133 (Q): 2.800 0.161 -3.623 -2.821 -1.914 0.238 RESID 134 (A): 0.033 -0.033 -1.048 -1.918 -2.297 0.024 RESID 135 (D): -5.130 0.084 -1.871 -2.621 -2.308 -0.381 RESID 136 (C): -2.998 -0.529 -3.825 -4.678 -1.515 0.037 RESID 137 (G): -1.161 ----- -2.432 -1.894 ----- 0.240 RESID 138 (F): -0.499 0.240 -3.059 -3.521 -2.033 -0.498 RESID 139 (D): 6.476 -0.149 -2.317 -3.409 -2.933 2.894 RESID 140 (K): -0.453 -0.098 -3.318 -2.605 -2.283 0.765 RESID 141 (T): -0.501 -0.121 -3.179 -3.199 -2.370 -0.097 RESID 142 (K): -0.125 -0.065 -2.861 -2.501 -0.802 -0.616 RESID 143 (H): 4.117 0.172 -2.755 -4.199 0.080 -0.072 RESID 144 (D): -0.861 -0.171 -3.123 -2.446 -1.410 -0.260 RESID 145 (L): -0.274 0.046 -2.627 -3.410 -2.267 0.280 RESID 146 (Y): -1.633 -0.498 -1.658 -2.144 -2.425 0.367 RESID 147 (Y): -2.960 0.005 -2.334 -3.014 -4.484 -0.363 RESID 148 (N): 0.074 -0.121 -3.058 -1.750 -3.675 0.074 RESID 149 (M): 4.394 0.167 -2.209 -3.447 -1.300 0.020 RESID 150 (D): 1.736 -0.100 -2.421 -1.441 -3.864 0.180 RESID 151 (I): 1.585 -0.406 -1.999 -2.035 -1.994 -0.035 RESID 152 (L): 0.443 -0.032 -3.756 -3.182 -2.222 0.028 RESID 153 (D): -0.600 -0.101 -3.522 -2.563 -2.942 0.078 RESID 154 (S): -3.133 -0.314 -3.750 -2.655 -2.349 -0.670 RESID 155 (N): -0.328 -0.098 -1.527 -2.219 -3.383 0.200 RESID 156 (R): -0.245 -0.115 -2.592 -2.187 -1.712 -0.073 RESID 157 (T): -3.369 -0.089 -2.901 -2.810 -2.165 -0.473 RESID 158 (Q): 0.868 -0.288 -3.341 -1.892 -2.042 -0.569 RESID 159 (S): 1.102 -0.119 -4.055 -3.937 -1.440 -0.364 RESID 160 (L): -6.672 -0.119 -1.574 -2.888 -4.441 -0.692 RESID 161 (K): -0.497 -0.080 -0.486 -2.607 -1.894 -0.021 RESID 162 (E): 1.968 -0.269 -2.172 -2.068 -2.295 0.090 RESID 163 (L): 1.285 -0.299 -3.382 -2.213 -2.360 0.561 RESID 164 (G): 0.027 ----- -2.840 -2.720 ----- 0.369 RESID 165 (L): -1.407 -0.383 -3.233 -1.855 -2.530 -0.365 RESID 166 (K): 0.338 -0.252 -4.705 -2.967 -2.346 0.042 RESID 167 (T): -1.142 -0.125 -3.448 -2.396 -1.512 -0.478 RESID 168 (D): 2.276 -0.335 -2.118 -0.389 -4.270 0.542 RESID 169 (D): 0.401 -0.132 -3.389 -1.085 -3.052 0.083 RESID 170 (L): 0.200 0.039 -1.343 -3.332 -2.789 -0.119 RESID 171 (L): 0.871 0.030 -3.227 -2.116 -2.157 -0.076 RESID 172 (L): -1.013 0.019 -2.796 -2.764 -2.393 -0.051 RESID 173 (I): 1.446 -0.234 -2.586 -0.230 -0.496 0.330 RESID 174 (R): -4.005 -0.198 -1.685 -1.706 -2.688 -0.309 RESID 175 (G): -2.315 ----- -2.173 -1.922 ----- 0.126 RESID 176 (K): -0.362 0.007 -3.542 -4.117 -2.066 -0.346 RESID 177 (I): 2.465 0.084 -2.074 -3.179 -0.164 0.585 RESID 178 (S): -2.880 0.001 -4.354 -3.562 -3.302 -0.036 RESID 179 (N): 1.051 0.404 -3.358 -4.300 -1.081 -0.175 DATA CS_STAT_INFO N RMS: 2.133 ppm Count: 83 Average Difference: 0.148 +/- 2.141 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 90 Average Difference: 0.056 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 2.897 ppm Count: 84 Average Difference: 2.738 +/- 0.954 ppm DATA CS_STAT_INFO CA RMS: 2.850 ppm Count: 84 Average Difference: 2.719 +/- 0.860 ppm DATA CS_STAT_INFO CB RMS: 2.679 ppm Count: 78 Average Difference: 2.454 +/- 1.082 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 83 Average Difference: 0.022 +/- 0.479 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 123.710 -0.341 RESID 96 (I): HA 4.028 4.028 4.291 -0.263 RESID 96 (I): C 173.090 173.090 175.996 -2.906 RESID 96 (I): CA 58.179 58.179 61.060 -2.881 RESID 96 (I): CB 35.986 35.986 38.855 -2.869 RESID 96 (I): H 7.966 7.966 8.093 -0.127 RESID 97 (E): N 125.407 125.407 124.371 1.036 RESID 97 (E): HA 4.223 4.223 4.381 -0.158 RESID 97 (E): C 173.962 173.962 175.530 -1.568 RESID 97 (E): CA 53.771 53.771 56.226 -2.455 RESID 97 (E): CB 27.694 27.694 30.360 -2.666 RESID 97 (E): H 8.445 8.445 8.504 -0.059 RESID 98 (G): N 110.529 110.529 109.054 1.475 RESID 98 (G): C 171.069 171.069 173.463 -2.394 RESID 98 (G): CA 42.322 42.322 44.647 -2.325 RESID 98 (G): H 8.333 8.333 8.397 -0.064 RESID 99 (R): N 120.647 120.647 122.018 -1.371 RESID 99 (R): HA 4.193 4.193 4.177 0.016 RESID 99 (R): C 173.490 173.490 175.255 -1.765 RESID 99 (R): CA 53.749 53.749 56.656 -2.907 RESID 99 (R): CB 27.949 27.949 30.020 -2.071 RESID 99 (R): H 8.388 8.388 8.267 0.121 RESID 100 (H): N 120.797 120.797 121.702 -0.905 RESID 100 (H): HA 5.215 5.215 5.596 -0.381 RESID 100 (H): C 170.919 170.919 174.768 -3.849 RESID 100 (H): CA 51.853 51.853 54.340 -2.486 RESID 100 (H): CB 28.876 28.876 34.301 -5.425 RESID 100 (H): H 8.427 8.427 8.133 0.294 RESID 101 (M): N 118.999 118.999 118.985 0.014 RESID 101 (M): HA 4.600 4.600 4.853 -0.253 RESID 101 (M): C 170.000 170.000 174.074 -4.074 RESID 101 (M): CA 51.785 51.785 54.234 -2.449 RESID 101 (M): CB 33.540 33.540 36.573 -3.033 RESID 101 (M): H 9.123 9.123 9.254 -0.131 RESID 102 (D): N 122.054 122.054 123.134 -1.080 RESID 102 (D): HA 5.491 5.491 5.370 0.121 RESID 102 (D): C 173.413 173.413 175.433 -2.020 RESID 102 (D): CA 50.320 50.320 53.423 -3.103 RESID 102 (D): CB 39.722 39.722 41.930 -2.208 RESID 102 (D): H 8.469 8.469 8.557 -0.088 RESID 103 (L): N 122.521 122.521 125.338 -2.817 RESID 103 (L): HA 5.046 5.046 4.711 0.335 RESID 103 (L): C 173.374 173.374 176.767 -3.393 RESID 103 (L): CA 50.607 50.607 53.223 -2.616 RESID 103 (L): CB 43.482 43.482 43.643 -0.161 RESID 103 (L): H 8.906 8.906 8.790 0.117 RESID 104 (T): N 118.388 118.388 121.785 -3.397 RESID 104 (T): HA 4.742 4.742 4.614 0.128 RESID 104 (T): C 169.447 169.447 173.349 -3.902 RESID 104 (T): CA 59.633 59.633 62.837 -3.204 RESID 104 (T): CB 67.582 67.582 69.722 -2.140 RESID 104 (T): H 8.252 8.252 8.234 0.018 RESID 105 (I): N 125.507 125.507 126.321 -0.814 RESID 105 (I): HA 5.101 5.101 4.775 0.326 RESID 105 (I): C 172.181 172.181 174.650 -2.469 RESID 105 (I): CA 55.943 55.943 58.788 -2.845 RESID 105 (I): CB 37.062 37.062 39.292 -2.230 RESID 105 (I): H 8.899 8.899 8.348 0.551 RESID 106 (S): N 121.089 121.089 121.121 -0.032 RESID 106 (S): HA 5.069 5.069 5.097 -0.028 RESID 106 (S): C 170.721 170.721 173.264 -2.543 RESID 106 (S): CA 52.959 52.959 56.276 -3.317 RESID 106 (S): CB 61.679 61.679 64.828 -3.149 RESID 106 (S): H 9.002 9.002 9.105 -0.103 RESID 107 (N): N 125.868 125.868 128.321 -2.453 RESID 107 (N): HA 4.979 4.979 4.803 0.176 RESID 107 (N): C 172.989 172.989 175.449 -2.460 RESID 107 (N): CA 49.736 49.736 52.767 -3.031 RESID 107 (N): CB 36.444 36.444 38.064 -1.620 RESID 107 (N): H 8.925 8.925 9.035 -0.110 RESID 108 (E): N 125.394 125.394 125.787 -0.393 RESID 108 (E): HA 4.056 4.056 4.131 -0.075 RESID 108 (E): C 175.116 175.116 177.121 -2.005 RESID 108 (E): CA 55.648 55.648 58.833 -3.185 RESID 108 (E): CB 27.700 27.700 29.464 -1.764 RESID 108 (E): H 8.812 8.812 8.164 0.648 RESID 109 (L): N 118.962 118.962 119.319 -0.357 RESID 109 (L): HA 4.237 4.237 4.224 0.013 RESID 109 (L): C 176.749 176.749 178.496 -1.747 RESID 109 (L): CA 54.582 54.582 57.090 -2.508 RESID 109 (L): CB 37.973 37.973 42.581 -4.607 RESID 109 (L): H 8.451 8.451 8.171 0.280 RESID 110 (T): N 106.273 106.273 107.325 -1.052 RESID 110 (T): HA 4.347 4.347 4.477 -0.130 RESID 110 (T): C 173.847 173.847 176.007 -2.160 RESID 110 (T): CA 58.381 58.381 61.835 -3.454 RESID 110 (T): CB 67.866 67.866 70.589 -2.723 RESID 110 (T): H 7.277 7.277 7.723 -0.446 RESID 111 (G): N 111.840 111.840 109.905 1.935 RESID 111 (G): C 171.299 171.299 174.655 -3.356 RESID 111 (G): CA 42.965 42.965 45.092 -2.127 RESID 111 (G): H 8.277 8.277 8.446 -0.169 RESID 112 (E): N 119.781 119.781 121.568 -1.787 RESID 112 (E): HA 4.164 4.164 4.408 -0.244 RESID 112 (E): C 171.995 171.995 175.608 -3.613 RESID 112 (E): CA 53.639 53.639 55.992 -2.353 RESID 112 (E): CB 29.521 29.521 30.716 -1.195 RESID 112 (E): H 7.529 7.529 7.913 -0.384 RESID 113 (I): N 122.444 122.444 121.976 0.468 RESID 113 (I): HA 4.703 4.703 4.571 0.132 RESID 113 (I): C 172.266 172.266 175.970 -3.704 RESID 113 (I): CA 56.970 56.970 59.099 -2.129 RESID 113 (I): CB 37.026 37.026 37.647 -0.621 RESID 113 (I): H 8.171 8.171 8.342 -0.171 RESID 114 (Y): N 128.112 128.112 126.980 1.132 RESID 114 (Y): HA 4.770 4.770 4.619 0.151 RESID 114 (Y): C 171.658 171.658 176.623 -4.965 RESID 114 (Y): CA 53.773 53.773 58.171 -4.398 RESID 114 (Y): CB 38.812 38.812 40.002 -1.190 RESID 114 (Y): H 9.437 9.437 9.060 0.377 RESID 115 (G): N 110.310 110.310 108.123 2.187 RESID 115 (G): C 168.928 168.928 172.362 -3.434 RESID 115 (G): CA 40.748 40.748 43.879 -3.131 RESID 115 (G): H 8.382 8.382 8.680 -0.298 RESID 116 (P): HA 4.636 4.636 4.497 0.139 RESID 116 (P): C 173.928 173.928 176.236 -2.308 RESID 116 (P): CA 59.684 59.684 63.131 -3.447 RESID 116 (P): CB 31.606 31.606 31.708 -0.102 RESID 117 (I): N 123.634 123.634 121.532 2.102 RESID 117 (I): HA 4.341 4.341 4.558 -0.217 RESID 117 (I): C 171.195 171.195 175.179 -3.984 RESID 117 (I): CA 57.024 57.024 59.581 -2.557 RESID 117 (I): CB 37.275 37.275 40.163 -2.888 RESID 117 (I): H 9.534 9.534 8.453 1.081 RESID 118 (E): N 125.901 125.901 125.790 0.111 RESID 118 (E): HA 5.016 5.016 4.749 0.267 RESID 118 (E): C 173.573 173.573 175.951 -2.378 RESID 118 (E): CA 52.809 52.809 55.379 -2.570 RESID 118 (E): CB 27.887 27.887 28.801 -0.914 RESID 118 (E): H 8.296 8.296 8.517 -0.221 RESID 119 (V): N 119.239 119.239 117.826 1.413 RESID 119 (V): HA 4.615 4.615 4.494 0.121 RESID 119 (V): C 172.108 172.108 174.690 -2.582 RESID 119 (V): CA 55.743 55.743 59.236 -3.494 RESID 119 (V): CB 32.959 32.959 35.620 -2.661 RESID 119 (V): H 8.979 8.979 8.782 0.197 RESID 120 (S): N 114.845 114.845 116.015 -1.170 RESID 120 (S): HA 4.383 4.383 5.097 -0.714 RESID 120 (S): C 173.572 173.572 176.123 -2.551 RESID 120 (S): CA 54.569 54.569 57.068 -2.499 RESID 120 (S): CB 61.278 61.278 65.606 -4.328 RESID 120 (S): H 8.171 8.171 8.694 -0.523 RESID 121 (E): N 124.493 124.493 123.030 1.463 RESID 121 (E): HA 4.033 4.033 4.021 0.012 RESID 121 (E): C 171.865 171.865 176.932 -5.067 RESID 121 (E): CA 55.546 55.546 59.256 -3.710 RESID 121 (E): CB 26.688 26.688 29.540 -2.852 RESID 121 (E): H 8.474 8.474 9.027 -0.553 RESID 122 (D): N 114.875 114.875 117.687 -2.812 RESID 122 (D): HA 4.643 4.643 4.635 0.008 RESID 122 (D): C 172.956 172.956 175.803 -2.847 RESID 122 (D): CA 51.240 51.240 53.641 -2.401 RESID 122 (D): CB 38.661 38.661 40.888 -2.227 RESID 122 (D): H 7.755 7.755 8.201 -0.446 RESID 123 (M): N 122.256 122.256 120.287 1.969 RESID 123 (M): HA 3.990 3.990 4.333 -0.343 RESID 123 (M): C 172.097 172.097 174.688 -2.591 RESID 123 (M): CA 53.909 53.909 56.319 -2.410 RESID 123 (M): CB 31.724 31.724 33.827 -2.103 RESID 123 (M): H 7.401 7.401 7.450 -0.049 RESID 124 (A): N 127.989 127.989 126.590 1.399 RESID 124 (A): HA 4.185 4.185 4.591 -0.406 RESID 124 (A): C 177.582 177.582 177.805 -0.223 RESID 124 (A): CA 49.111 49.111 51.258 -2.147 RESID 124 (A): CB 16.897 16.897 20.117 -3.220 RESID 124 (A): H 8.852 8.852 8.351 0.501 RESID 125 (L): N 124.744 124.744 122.557 2.187 RESID 125 (L): HA 3.810 3.810 4.036 -0.226 RESID 125 (L): C 175.807 175.807 178.217 -2.410 RESID 125 (L): CA 55.705 55.705 58.425 -2.720 RESID 125 (L): CB 37.002 37.002 42.008 -5.005 RESID 125 (L): H 8.624 8.624 8.949 -0.325 RESID 126 (T): N 107.639 107.639 109.468 -1.829 RESID 126 (T): HA 3.747 3.747 4.026 -0.279 RESID 126 (T): C 174.479 174.479 176.217 -1.738 RESID 126 (T): CA 62.482 62.482 65.901 -3.419 RESID 126 (T): CB 65.431 65.431 67.794 -2.363 RESID 126 (T): H 7.704 7.704 8.523 -0.819 RESID 127 (D): N 121.897 121.897 122.551 -0.654 RESID 127 (D): HA 4.600 4.600 4.516 0.084 RESID 127 (D): C 175.970 175.970 178.073 -2.103 RESID 127 (D): CA 54.281 54.281 56.772 -2.491 RESID 127 (D): CB 37.779 37.779 40.135 -2.356 RESID 127 (D): H 7.020 7.020 7.393 -0.373 RESID 128 (L): N 125.095 125.095 122.494 2.601 RESID 128 (L): HA 4.093 4.093 4.001 0.092 RESID 128 (L): C 175.625 175.625 178.111 -2.486 RESID 128 (L): CA 55.275 55.275 57.751 -2.476 RESID 128 (L): CB 37.801 37.801 41.835 -4.034 RESID 128 (L): H 7.775 7.775 8.050 -0.275 RESID 129 (I): N 119.087 119.087 118.442 0.645 RESID 129 (I): HA 3.171 3.171 3.377 -0.206 RESID 129 (I): C 174.699 174.699 177.506 -2.807 RESID 129 (I): CA 61.600 61.600 65.282 -3.682 RESID 129 (I): CB 33.160 33.160 37.175 -4.015 RESID 129 (I): H 8.506 8.506 8.466 0.040 RESID 130 (A): N 121.150 121.150 123.074 -1.924 RESID 130 (A): HA 4.229 4.229 4.082 0.147 RESID 130 (A): C 178.076 178.076 179.604 -1.528 RESID 130 (A): CA 52.675 52.675 55.157 -2.482 RESID 130 (A): CB 15.091 15.091 18.126 -3.035 RESID 130 (A): H 7.414 7.414 7.770 -0.356 RESID 131 (L): N 122.122 122.122 119.755 2.367 RESID 131 (L): HA 4.133 4.133 4.101 0.032 RESID 131 (L): C 175.953 175.953 178.383 -2.430 RESID 131 (L): CA 55.738 55.738 57.472 -1.734 RESID 131 (L): CB 39.175 39.175 41.884 -2.709 RESID 131 (L): H 7.411 7.411 7.575 -0.164 RESID 132 (L): N 118.373 118.373 118.384 -0.011 RESID 132 (L): HA 3.720 3.720 3.870 -0.150 RESID 132 (L): C 178.439 178.439 179.457 -1.018 RESID 132 (L): CA 54.750 54.750 57.616 -2.866 RESID 132 (L): CB 37.945 37.945 41.231 -3.286 RESID 132 (L): H 8.393 8.393 8.162 0.231 RESID 133 (Q): N 121.342 121.342 117.960 3.382 RESID 133 (Q): HA 4.671 4.671 4.515 0.156 RESID 133 (Q): C 174.767 174.767 177.547 -2.780 RESID 133 (Q): CA 55.942 55.942 58.331 -2.389 RESID 133 (Q): CB 26.894 26.894 28.622 -1.728 RESID 133 (Q): H 8.879 8.879 8.540 0.339 RESID 134 (A): N 121.096 121.096 122.281 -1.185 RESID 134 (A): HA 4.157 4.157 4.176 -0.019 RESID 134 (A): C 177.346 177.346 178.615 -1.269 RESID 134 (A): CA 52.093 52.093 54.105 -2.012 RESID 134 (A): CB 16.159 16.159 18.652 -2.493 RESID 134 (A): H 7.446 7.446 7.389 0.057 RESID 135 (D): N 114.176 114.176 117.071 -2.895 RESID 135 (D): HA 4.781 4.781 4.823 -0.042 RESID 135 (D): C 175.627 175.627 177.743 -2.116 RESID 135 (D): CA 53.144 53.144 55.769 -2.625 RESID 135 (D): CB 40.130 40.130 42.721 -2.591 RESID 135 (D): H 8.422 8.422 8.324 0.098 RESID 136 (C): N 114.632 114.632 117.174 -2.542 RESID 136 (C): HA 4.115 4.115 4.041 0.074 RESID 136 (C): C 171.829 171.829 175.669 -3.840 RESID 136 (C): CA 54.206 54.206 59.490 -5.284 RESID 136 (C): CB 26.851 26.851 27.608 -0.757 RESID 136 (C): H 7.675 7.675 7.761 -0.086 RESID 137 (G): N 106.852 106.852 107.999 -1.147 RESID 137 (G): C 171.901 171.901 174.147 -2.246 RESID 137 (G): CA 43.718 43.718 45.679 -1.961 RESID 137 (G): H 7.829 7.829 7.539 0.290 RESID 138 (F): N 120.603 120.603 120.909 -0.306 RESID 138 (F): HA 4.484 4.484 4.129 0.355 RESID 138 (F): C 171.363 171.363 174.388 -3.025 RESID 138 (F): CA 55.646 55.646 59.239 -3.593 RESID 138 (F): CB 38.335 38.335 40.380 -2.045 RESID 138 (F): H 7.339 7.339 7.765 -0.426 RESID 139 (D): N 133.493 133.493 126.390 7.103 RESID 139 (D): HA 4.649 4.649 4.849 -0.200 RESID 139 (D): C 173.524 173.524 175.381 -1.857 RESID 139 (D): CA 49.009 49.009 52.072 -3.063 RESID 139 (D): CB 39.445 39.445 42.522 -3.077 RESID 139 (D): H 10.624 10.624 7.536 3.088 RESID 140 (K): N 124.540 124.540 124.946 -0.406 RESID 140 (K): HA 3.972 3.972 4.048 -0.076 RESID 140 (K): C 174.182 174.182 177.493 -3.311 RESID 140 (K): CA 55.738 55.738 58.444 -2.706 RESID 140 (K): CB 29.829 29.829 31.861 -2.033 RESID 140 (K): H 8.858 8.858 8.689 0.169 RESID 141 (T): N 109.766 109.766 110.289 -0.523 RESID 141 (T): HA 4.200 4.200 4.354 -0.154 RESID 141 (T): C 172.694 172.694 175.593 -2.899 RESID 141 (T): CA 60.690 60.690 64.905 -4.215 RESID 141 (T): CB 66.700 66.700 69.214 -2.514 RESID 141 (T): H 8.477 8.477 8.788 -0.311 RESID 142 (K): N 118.834 118.834 119.840 -1.006 RESID 142 (K): HA 4.293 4.293 4.653 -0.360 RESID 142 (K): C 173.009 173.009 175.846 -2.837 RESID 142 (K): CA 53.557 53.557 56.256 -2.699 RESID 142 (K): CB 33.173 33.173 34.639 -1.466 RESID 142 (K): H 7.078 7.078 7.575 -0.497 RESID 143 (H): N 121.743 121.743 117.073 4.670 RESID 143 (H): HA 5.411 5.411 5.133 0.278 RESID 143 (H): C 170.614 170.614 173.242 -2.628 RESID 143 (H): CA 51.177 51.177 55.252 -4.075 RESID 143 (H): CB 33.980 33.980 33.750 0.230 RESID 143 (H): H 8.044 8.044 8.078 -0.034 RESID 144 (D): N 118.538 118.538 119.676 -1.138 RESID 144 (D): HA 5.194 5.194 5.374 -0.180 RESID 144 (D): C 171.326 171.326 174.610 -3.284 RESID 144 (D): CA 50.729 50.729 53.399 -2.670 RESID 144 (D): CB 44.169 44.169 45.037 -0.868 RESID 144 (D): H 9.037 9.037 9.159 -0.122 RESID 145 (L): N 123.222 123.222 122.821 0.401 RESID 145 (L): HA 5.195 5.195 4.984 0.211 RESID 145 (L): C 172.097 172.097 175.273 -3.176 RESID 145 (L): CA 50.489 50.489 54.539 -4.050 RESID 145 (L): CB 42.073 42.073 44.107 -2.034 RESID 145 (L): H 9.211 9.211 8.927 0.284 RESID 146 (Y): N 124.523 124.523 123.584 0.939 RESID 146 (Y): HA 5.125 5.125 5.576 -0.451 RESID 146 (Y): C 172.960 172.960 174.575 -1.615 RESID 146 (Y): CA 54.224 54.224 56.301 -2.077 RESID 146 (Y): CB 39.521 39.521 41.862 -2.341 RESID 146 (Y): H 9.729 9.729 9.354 0.375 RESID 147 (Y): N 120.278 120.278 123.263 -2.985 RESID 147 (Y): HA 4.981 4.981 4.965 0.016 RESID 147 (Y): C 172.603 172.603 174.977 -2.374 RESID 147 (Y): CA 53.023 53.023 56.067 -3.044 RESID 147 (Y): CB 37.861 37.861 42.346 -4.485 RESID 147 (Y): H 8.847 8.847 9.274 -0.427 RESID 148 (N): N 127.571 127.571 128.464 -0.893 RESID 148 (N): HA 3.931 3.931 4.058 -0.127 RESID 148 (N): C 171.666 171.666 174.619 -2.953 RESID 148 (N): CA 52.146 52.146 53.710 -1.564 RESID 148 (N): CB 33.744 33.744 37.611 -3.867 RESID 148 (N): H 9.240 9.240 9.144 0.096 RESID 149 (M): N 114.800 114.800 109.901 4.899 RESID 149 (M): HA 4.332 4.332 4.267 0.065 RESID 149 (M): C 172.569 172.569 175.030 -2.461 RESID 149 (M): CA 53.375 53.375 57.139 -3.764 RESID 149 (M): CB 29.579 29.579 31.362 -1.783 RESID 149 (M): H 8.435 8.435 8.240 0.195 RESID 150 (D): N 120.771 120.771 119.886 0.885 RESID 150 (D): HA 4.901 4.901 5.009 -0.108 RESID 150 (D): C 171.523 171.523 174.236 -2.713 RESID 150 (D): CA 50.774 50.774 52.642 -1.868 RESID 150 (D): CB 40.618 40.618 44.420 -3.802 RESID 150 (D): H 8.049 8.049 7.804 0.245 RESID 151 (I): N 122.426 122.426 120.582 1.844 RESID 151 (I): HA 3.432 3.432 3.821 -0.389 RESID 151 (I): C 173.911 173.911 175.767 -1.856 RESID 151 (I): CA 58.923 58.923 60.815 -1.892 RESID 151 (I): CB 36.323 36.323 38.325 -2.002 RESID 151 (I): H 8.167 8.167 8.135 0.032 RESID 152 (L): N 130.060 130.060 128.787 1.273 RESID 152 (L): HA 4.347 4.347 4.386 -0.039 RESID 152 (L): C 171.941 171.941 175.761 -3.820 RESID 152 (L): CA 50.434 50.434 53.848 -3.414 RESID 152 (L): CB 39.131 39.131 42.602 -3.471 RESID 152 (L): H 8.879 8.879 8.609 0.270 RESID 153 (D): N 123.724 123.724 122.816 0.908 RESID 153 (D): HA 4.401 4.401 4.630 -0.229 RESID 153 (D): C 173.776 173.776 177.221 -3.445 RESID 153 (D): CA 51.498 51.498 53.584 -2.086 RESID 153 (D): CB 39.232 39.232 41.973 -2.741 RESID 153 (D): H 8.263 8.263 8.664 -0.401 RESID 154 (S): N 118.520 118.520 123.773 -5.253 RESID 154 (S): HA 3.946 3.946 4.266 -0.320 RESID 154 (S): C 171.147 171.147 174.985 -3.838 RESID 154 (S): CA 57.414 57.414 60.176 -2.762 RESID 154 (S): CB 60.625 60.625 63.004 -2.379 RESID 154 (S): H 8.148 8.148 8.856 -0.708 RESID 155 (N): N 117.858 117.858 118.022 -0.164 RESID 155 (N): HA 4.669 4.669 4.744 -0.075 RESID 155 (N): C 173.214 173.214 175.325 -2.111 RESID 155 (N): CA 50.617 50.617 53.829 -3.212 RESID 155 (N): CB 36.386 36.386 39.060 -2.674 RESID 155 (N): H 8.447 8.447 8.265 0.182 RESID 156 (R): N 120.412 120.412 121.153 -0.741 RESID 156 (R): HA 4.275 4.275 4.431 -0.156 RESID 156 (R): C 173.254 173.254 176.402 -3.148 RESID 156 (R): CA 54.165 54.165 56.183 -2.018 RESID 156 (R): CB 28.513 28.513 30.215 -1.702 RESID 156 (R): H 7.573 7.573 7.703 -0.130 RESID 157 (T): N 111.331 111.331 119.476 -8.145 RESID 157 (T): HA 4.299 4.299 4.410 -0.111 RESID 157 (T): C 171.802 171.802 174.613 -2.811 RESID 157 (T): CA 58.545 58.545 62.031 -3.486 RESID 157 (T): CB 66.406 66.406 68.207 -1.801 RESID 157 (T): H 8.074 8.074 8.622 -0.548 RESID 158 (Q): N 121.132 121.132 120.590 0.542 RESID 158 (Q): HA 4.300 4.300 4.280 0.020 RESID 158 (Q): C 171.791 171.791 176.043 -4.252 RESID 158 (Q): CA 54.040 54.040 56.173 -2.133 RESID 158 (Q): CB 28.518 28.518 30.357 -1.839 RESID 158 (Q): H 7.212 7.212 7.322 -0.110 RESID 159 (S): N 116.035 116.035 114.584 1.451 RESID 159 (S): HA 4.914 4.914 5.106 -0.192 RESID 159 (S): C 172.686 172.686 176.138 -3.452 RESID 159 (S): CA 53.828 53.828 56.963 -3.135 RESID 159 (S): CB 63.291 63.291 65.711 -2.420 RESID 159 (S): H 8.675 8.675 9.188 -0.513 RESID 160 (L): N 117.232 117.232 121.694 -4.462 RESID 160 (L): HA 3.750 3.750 3.887 -0.137 RESID 160 (L): C 176.536 176.536 178.717 -2.181 RESID 160 (L): CA 55.384 55.384 57.815 -2.431 RESID 160 (L): CB 36.695 36.695 41.129 -4.434 RESID 160 (L): H 8.165 8.165 8.619 -0.454 RESID 161 (K): N 117.371 117.371 119.831 -2.460 RESID 161 (K): HA 3.996 3.996 3.952 0.044 RESID 161 (K): C 177.885 177.885 178.528 -0.643 RESID 161 (K): CA 56.215 56.215 59.007 -2.792 RESID 161 (K): CB 30.046 30.046 32.041 -1.995 RESID 161 (K): H 8.279 8.279 8.241 0.038 RESID 162 (E): N 121.556 121.556 118.704 2.852 RESID 162 (E): HA 3.888 3.888 4.102 -0.214 RESID 162 (E): C 175.783 175.783 178.283 -2.500 RESID 162 (E): CA 56.189 56.189 58.528 -2.339 RESID 162 (E): CB 27.097 27.097 29.434 -2.337 RESID 162 (E): H 7.785 7.785 7.578 0.207 RESID 163 (L): N 118.309 118.309 117.647 0.662 RESID 163 (L): HA 4.077 4.077 4.299 -0.222 RESID 163 (L): C 174.035 174.035 177.414 -3.379 RESID 163 (L): CA 52.855 52.855 55.177 -2.322 RESID 163 (L): CB 39.739 39.739 41.623 -1.884 RESID 163 (L): H 7.761 7.761 7.277 0.484 RESID 164 (G): N 105.113 105.113 105.952 -0.839 RESID 164 (G): C 171.419 171.419 174.567 -3.148 RESID 164 (G): CA 42.400 42.400 45.176 -2.776 RESID 164 (G): H 7.541 7.541 7.411 0.130 RESID 165 (L): N 119.694 119.694 121.333 -1.639 RESID 165 (L): HA 4.099 4.099 4.103 -0.004 RESID 165 (L): C 173.046 173.046 175.998 -2.952 RESID 165 (L): CA 53.143 53.143 55.431 -2.288 RESID 165 (L): CB 39.851 39.851 42.779 -2.928 RESID 165 (L): H 7.092 7.092 7.329 -0.237 RESID 166 (K): N 120.238 120.238 117.760 2.478 RESID 166 (K): HA 4.479 4.479 4.643 -0.164 RESID 166 (K): C 172.130 172.130 176.569 -4.439 RESID 166 (K): CA 51.673 51.673 54.672 -2.999 RESID 166 (K): CB 32.767 32.767 34.284 -1.517 RESID 166 (K): H 8.762 8.762 7.807 0.955 RESID 167 (T): N 112.584 112.584 113.661 -1.077 RESID 167 (T): HA 4.099 4.099 4.335 -0.236 RESID 167 (T): C 171.075 171.075 174.346 -3.271 RESID 167 (T): CA 61.596 61.596 63.498 -1.902 RESID 167 (T): CB 66.846 66.846 68.722 -1.875 RESID 167 (T): H 8.193 8.193 8.688 -0.494 RESID 168 (D): N 120.502 120.502 118.676 1.826 RESID 168 (D): HA 4.449 4.449 4.797 -0.348 RESID 168 (D): C 172.811 172.811 174.562 -1.751 RESID 168 (D): CA 53.643 53.643 53.645 -0.002 RESID 168 (D): CB 36.760 36.760 40.579 -3.819 RESID 168 (D): H 8.875 8.875 8.295 0.580 RESID 169 (D): N 121.364 121.364 119.311 2.053 RESID 169 (D): HA 4.816 4.816 4.933 -0.117 RESID 169 (D): C 171.282 171.282 174.366 -3.084 RESID 169 (D): CA 52.436 52.436 52.992 -0.556 RESID 169 (D): CB 40.506 40.506 44.630 -4.124 RESID 169 (D): H 7.871 7.871 7.567 0.304 RESID 170 (L): N 121.018 121.018 120.988 0.030 RESID 170 (L): HA 5.205 5.205 5.086 0.119 RESID 170 (L): C 173.496 173.496 174.639 -1.143 RESID 170 (L): CA 50.766 50.766 54.177 -3.411 RESID 170 (L): CB 42.906 42.906 45.785 -2.880 RESID 170 (L): H 8.097 8.097 8.278 -0.181 RESID 171 (L): N 124.862 124.862 123.543 1.319 RESID 171 (L): HA 5.173 5.173 5.116 0.057 RESID 171 (L): C 172.309 172.309 175.465 -3.156 RESID 171 (L): CA 50.683 50.683 52.785 -2.102 RESID 171 (L): CB 42.003 42.003 44.483 -2.479 RESID 171 (L): H 8.832 8.832 8.976 -0.144 RESID 172 (L): N 120.993 120.993 121.566 -0.573 RESID 172 (L): HA 5.442 5.442 5.276 0.166 RESID 172 (L): C 173.470 173.470 176.012 -2.542 RESID 172 (L): CA 50.643 50.643 53.569 -2.926 RESID 172 (L): CB 42.887 42.887 45.389 -2.502 RESID 172 (L): H 8.749 8.749 8.861 -0.112 RESID 173 (I): N 122.853 122.853 120.836 2.017 RESID 173 (I): HA 4.767 4.767 4.926 -0.159 RESID 173 (I): C 172.167 172.167 174.689 -2.522 RESID 173 (I): CA 58.772 58.772 59.226 -0.454 RESID 173 (I): CB 37.255 37.255 38.046 -0.791 RESID 173 (I): H 8.995 8.995 8.681 0.314 RESID 174 (R): N 123.857 123.857 127.499 -3.642 RESID 174 (R): HA 4.677 4.677 4.825 -0.148 RESID 174 (R): C 172.976 172.976 174.933 -1.957 RESID 174 (R): CA 51.432 51.432 53.594 -2.163 RESID 174 (R): CB 32.071 32.071 34.367 -2.296 RESID 174 (R): H 8.719 8.719 9.215 -0.496 RESID 175 (G): N 107.316 107.316 110.255 -2.939 RESID 175 (G): C 171.907 171.907 173.165 -1.258 RESID 175 (G): CA 42.856 42.856 44.242 -1.386 RESID 175 (G): H 8.819 8.819 8.594 0.225 RESID 176 (K): N 123.236 123.236 122.543 0.693 RESID 176 (K): HA 4.186 4.186 4.641 -0.455 RESID 176 (K): C 174.264 174.264 175.623 -1.359 RESID 176 (K): CA 54.457 54.457 54.489 -0.031 RESID 176 (K): CB 30.881 30.881 35.860 -4.979 RESID 176 (K): H 7.892 7.892 8.400 -0.508 RESID 177 (I): N 123.107 123.107 122.395 0.712 RESID 177 (I): HA 4.125 4.125 4.113 0.012 RESID 177 (I): C 173.624 173.624 175.832 -2.208 RESID 177 (I): CA 58.457 58.457 60.894 -2.437 RESID 177 (I): CB 35.974 35.974 37.892 -1.918 RESID 177 (I): H 8.336 8.336 8.370 -0.034 RESID 178 (S): N 119.794 119.794 123.242 -3.448 RESID 178 (S): HA 4.412 4.412 4.461 -0.049 RESID 178 (S): C 171.390 171.390 174.780 -3.390 RESID 178 (S): CA 55.133 55.133 58.648 -3.515 RESID 178 (S): CB 61.209 61.209 63.673 -2.464 RESID 178 (S): H 8.321 8.321 8.493 -0.172 RESID 179 (N): N 121.785 121.785 120.816 0.969 RESID 179 (N): HA 4.739 4.739 4.425 0.314 RESID 179 (N): C 171.591 171.591 174.135 -2.544 RESID 179 (N): CA 50.627 50.627 53.633 -3.006 RESID 179 (N): CB 36.475 36.475 37.431 -0.956 RESID 179 (N): H 8.434 8.434 8.761 -0.327 N HA C CA CB H RESID 97 (E): 1.036 -0.158 -1.568 -2.455 -2.666 -0.059 RESID 98 (G): 1.475 ----- -2.394 -2.325 ----- -0.064 RESID 99 (R): -1.371 0.016 -1.765 -2.907 -2.071 0.121 RESID 100 (H): -0.905 -0.381 -3.849 -2.486 -5.425 0.294 RESID 101 (M): 0.014 -0.253 -4.074 -2.449 -3.033 -0.131 RESID 102 (D): -1.080 0.121 -2.020 -3.103 -2.208 -0.088 RESID 103 (L): -2.817 0.335 -3.393 -2.616 -0.161 0.117 RESID 104 (T): -3.397 0.128 -3.902 -3.204 -2.140 0.018 RESID 105 (I): -0.814 0.326 -2.469 -2.845 -2.230 0.551 RESID 106 (S): -0.032 -0.028 -2.543 -3.317 -3.149 -0.103 RESID 107 (N): -2.453 0.176 -2.460 -3.031 -1.620 -0.110 RESID 108 (E): -0.393 -0.075 -2.005 -3.185 -1.764 0.648 RESID 109 (L): -0.357 0.013 -1.747 -2.508 -4.607 0.280 RESID 110 (T): -1.052 -0.130 -2.160 -3.454 -2.723 -0.446 RESID 111 (G): 1.935 ----- -3.356 -2.127 ----- -0.169 RESID 112 (E): -1.787 -0.244 -3.613 -2.353 -1.195 -0.384 RESID 113 (I): 0.468 0.132 -3.704 -2.129 -0.621 -0.171 RESID 114 (Y): 1.132 0.151 -4.965 -4.398 -1.190 0.377 RESID 115 (G): 2.187 ----- -3.434 -3.131 ----- -0.298 RESID 116 (P): ----- 0.139 -2.308 -3.447 -0.102 ----- RESID 117 (I): 2.102 -0.217 -3.984 -2.557 -2.888 1.081 RESID 118 (E): 0.111 0.267 -2.378 -2.570 -0.914 -0.221 RESID 119 (V): 1.413 0.121 -2.582 -3.494 -2.661 0.197 RESID 120 (S): -1.170 -0.714 -2.551 -2.499 -4.328 -0.523 RESID 121 (E): 1.463 0.012 -5.067 -3.710 -2.852 -0.553 RESID 122 (D): -2.812 0.008 -2.847 -2.401 -2.227 -0.446 RESID 123 (M): 1.969 -0.343 -2.591 -2.410 -2.103 -0.049 RESID 124 (A): 1.399 -0.406 -0.223 -2.147 -3.220 0.501 RESID 125 (L): 2.187 -0.226 -2.410 -2.720 -5.005 -0.325 RESID 126 (T): -1.829 -0.279 -1.738 -3.419 -2.363 -0.819 RESID 127 (D): -0.654 0.084 -2.103 -2.491 -2.356 -0.373 RESID 128 (L): 2.601 0.092 -2.486 -2.476 -4.034 -0.275 RESID 129 (I): 0.645 -0.206 -2.807 -3.682 -4.015 0.040 RESID 130 (A): -1.924 0.147 -1.528 -2.482 -3.035 -0.356 RESID 131 (L): 2.367 0.032 -2.430 -1.734 -2.709 -0.164 RESID 132 (L): -0.011 -0.150 -1.018 -2.866 -3.286 0.231 RESID 133 (Q): 3.382 0.156 -2.780 -2.389 -1.728 0.339 RESID 134 (A): -1.185 -0.019 -1.269 -2.012 -2.493 0.057 RESID 135 (D): -2.895 -0.042 -2.116 -2.625 -2.591 0.098 RESID 136 (C): -2.542 0.074 -3.840 -5.284 -0.757 -0.086 RESID 137 (G): -1.147 ----- -2.246 -1.961 ----- 0.290 RESID 138 (F): -0.306 0.355 -3.025 -3.593 -2.045 -0.426 RESID 139 (D): 7.103 -0.200 -1.857 -3.063 -3.077 3.088 RESID 140 (K): -0.406 -0.076 -3.311 -2.706 -2.033 0.169 RESID 141 (T): -0.523 -0.154 -2.899 -4.215 -2.514 -0.311 RESID 142 (K): -1.006 -0.360 -2.837 -2.699 -1.466 -0.497 RESID 143 (H): 4.670 0.278 -2.628 -4.075 0.230 -0.034 RESID 144 (D): -1.138 -0.180 -3.284 -2.670 -0.868 -0.122 RESID 145 (L): 0.401 0.211 -3.176 -4.050 -2.034 0.284 RESID 146 (Y): 0.939 -0.451 -1.615 -2.077 -2.341 0.375 RESID 147 (Y): -2.985 0.016 -2.374 -3.044 -4.485 -0.427 RESID 148 (N): -0.893 -0.127 -2.953 -1.564 -3.867 0.096 RESID 149 (M): 4.899 0.065 -2.461 -3.764 -1.783 0.195 RESID 150 (D): 0.885 -0.108 -2.713 -1.868 -3.802 0.245 RESID 151 (I): 1.844 -0.389 -1.856 -1.892 -2.002 0.032 RESID 152 (L): 1.273 -0.039 -3.820 -3.414 -3.471 0.270 RESID 153 (D): 0.908 -0.229 -3.445 -2.086 -2.741 -0.401 RESID 154 (S): -5.253 -0.320 -3.838 -2.762 -2.379 -0.708 RESID 155 (N): -0.164 -0.075 -2.111 -3.212 -2.674 0.182 RESID 156 (R): -0.741 -0.156 -3.148 -2.018 -1.702 -0.130 RESID 157 (T): -8.145 -0.111 -2.811 -3.486 -1.801 -0.548 RESID 158 (Q): 0.542 0.020 -4.252 -2.133 -1.839 -0.110 RESID 159 (S): 1.451 -0.192 -3.452 -3.135 -2.420 -0.513 RESID 160 (L): -4.462 -0.137 -2.181 -2.431 -4.434 -0.454 RESID 161 (K): -2.460 0.044 -0.643 -2.792 -1.995 0.038 RESID 162 (E): 2.852 -0.214 -2.500 -2.339 -2.337 0.207 RESID 163 (L): 0.662 -0.222 -3.379 -2.322 -1.884 0.484 RESID 164 (G): -0.839 ----- -3.148 -2.776 ----- 0.130 RESID 165 (L): -1.639 -0.004 -2.952 -2.288 -2.928 -0.237 RESID 166 (K): 2.478 -0.164 -4.439 -2.999 -1.517 0.955 RESID 167 (T): -1.077 -0.236 -3.271 -1.902 -1.875 -0.494 RESID 168 (D): 1.826 -0.348 -1.751 -0.002 -3.819 0.580 RESID 169 (D): 2.053 -0.117 -3.084 -0.556 -4.124 0.304 RESID 170 (L): 0.030 0.119 -1.143 -3.411 -2.880 -0.181 RESID 171 (L): 1.319 0.057 -3.156 -2.102 -2.479 -0.144 RESID 172 (L): -0.573 0.166 -2.542 -2.926 -2.502 -0.112 RESID 173 (I): 2.017 -0.159 -2.522 -0.454 -0.791 0.314 RESID 174 (R): -3.642 -0.148 -1.957 -2.163 -2.296 -0.496 RESID 175 (G): -2.939 ----- -1.258 -1.386 ----- 0.225 RESID 176 (K): 0.693 -0.455 -1.359 -0.031 -4.979 -0.508 RESID 177 (I): 0.712 0.012 -2.208 -2.437 -1.918 -0.034 RESID 178 (S): -3.448 -0.049 -3.390 -3.515 -2.464 -0.172 RESID 179 (N): 0.969 0.314 -2.544 -3.006 -0.956 -0.327 DATA CS_STAT_INFO N RMS: 2.286 ppm Count: 83 Average Difference: 0.087 +/- 2.298 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 90 Average Difference: 0.053 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 2.827 ppm Count: 84 Average Difference: 2.678 +/- 0.912 ppm DATA CS_STAT_INFO CA RMS: 2.798 ppm Count: 84 Average Difference: 2.662 +/- 0.865 ppm DATA CS_STAT_INFO CB RMS: 2.721 ppm Count: 78 Average Difference: 2.470 +/- 1.149 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 83 Average Difference: 0.004 +/- 0.498 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 125.811 -2.442 RESID 96 (I): HA 4.028 4.028 3.894 0.134 RESID 96 (I): C 173.090 173.090 176.079 -2.989 RESID 96 (I): CA 58.179 58.179 61.384 -3.205 RESID 96 (I): CB 35.986 35.986 37.269 -1.283 RESID 96 (I): H 7.966 7.966 7.922 0.044 RESID 97 (E): N 125.407 125.407 127.473 -2.066 RESID 97 (E): HA 4.223 4.223 4.707 -0.484 RESID 97 (E): C 173.962 173.962 175.446 -1.484 RESID 97 (E): CA 53.771 53.771 55.513 -1.742 RESID 97 (E): CB 27.694 27.694 31.480 -3.787 RESID 97 (E): H 8.445 8.445 8.653 -0.208 RESID 98 (G): N 110.529 110.529 107.163 3.366 RESID 98 (G): C 171.069 171.069 173.603 -2.534 RESID 98 (G): CA 42.322 42.322 44.801 -2.479 RESID 98 (G): H 8.333 8.333 8.305 0.028 RESID 99 (R): N 120.647 120.647 118.651 1.996 RESID 99 (R): HA 4.193 4.193 3.790 0.403 RESID 99 (R): C 173.490 173.490 175.686 -2.196 RESID 99 (R): CA 53.749 53.749 57.749 -4.000 RESID 99 (R): CB 27.949 27.949 29.313 -1.364 RESID 99 (R): H 8.388 8.388 8.379 0.009 RESID 100 (H): N 120.797 120.797 119.463 1.334 RESID 100 (H): HA 5.215 5.215 5.319 -0.104 RESID 100 (H): C 170.919 170.919 175.401 -4.482 RESID 100 (H): CA 51.853 51.853 55.005 -3.152 RESID 100 (H): CB 28.876 28.876 31.576 -2.700 RESID 100 (H): H 8.427 8.427 8.262 0.165 RESID 101 (M): N 118.999 118.999 117.996 1.003 RESID 101 (M): HA 4.600 4.600 4.845 -0.245 RESID 101 (M): C 170.000 170.000 173.948 -3.948 RESID 101 (M): CA 51.785 51.785 54.213 -2.428 RESID 101 (M): CB 33.540 33.540 36.788 -3.248 RESID 101 (M): H 9.123 9.123 9.076 0.047 RESID 102 (D): N 122.054 122.054 122.545 -0.491 RESID 102 (D): HA 5.491 5.491 5.289 0.202 RESID 102 (D): C 173.413 173.413 175.481 -2.068 RESID 102 (D): CA 50.320 50.320 54.360 -4.040 RESID 102 (D): CB 39.722 39.722 42.817 -3.095 RESID 102 (D): H 8.469 8.469 8.485 -0.016 RESID 103 (L): N 122.521 122.521 127.246 -4.725 RESID 103 (L): HA 5.046 5.046 4.582 0.464 RESID 103 (L): C 173.374 173.374 176.169 -2.795 RESID 103 (L): CA 50.607 50.607 53.811 -3.204 RESID 103 (L): CB 43.482 43.482 44.795 -1.313 RESID 103 (L): H 8.906 8.906 8.694 0.212 RESID 104 (T): N 118.388 118.388 121.691 -3.303 RESID 104 (T): HA 4.742 4.742 4.762 -0.020 RESID 104 (T): C 169.447 169.447 173.256 -3.809 RESID 104 (T): CA 59.633 59.633 62.306 -2.673 RESID 104 (T): CB 67.582 67.582 69.747 -2.165 RESID 104 (T): H 8.252 8.252 8.169 0.083 RESID 105 (I): N 125.507 125.507 126.882 -1.375 RESID 105 (I): HA 5.101 5.101 4.810 0.291 RESID 105 (I): C 172.181 172.181 175.087 -2.906 RESID 105 (I): CA 55.943 55.943 58.923 -2.981 RESID 105 (I): CB 37.062 37.062 39.175 -2.113 RESID 105 (I): H 8.899 8.899 8.370 0.529 RESID 106 (S): N 121.089 121.089 121.514 -0.425 RESID 106 (S): HA 5.069 5.069 5.038 0.031 RESID 106 (S): C 170.721 170.721 173.031 -2.310 RESID 106 (S): CA 52.959 52.959 57.420 -4.461 RESID 106 (S): CB 61.679 61.679 65.828 -4.149 RESID 106 (S): H 9.002 9.002 9.186 -0.184 RESID 107 (N): N 125.868 125.868 125.420 0.448 RESID 107 (N): HA 4.979 4.979 4.829 0.150 RESID 107 (N): C 172.989 172.989 175.385 -2.396 RESID 107 (N): CA 49.736 49.736 52.580 -2.844 RESID 107 (N): CB 36.444 36.444 38.116 -1.672 RESID 107 (N): H 8.925 8.925 9.064 -0.139 RESID 108 (E): N 125.394 125.394 126.281 -0.887 RESID 108 (E): HA 4.056 4.056 4.086 -0.030 RESID 108 (E): C 175.116 175.116 177.210 -2.094 RESID 108 (E): CA 55.648 55.648 59.104 -3.456 RESID 108 (E): CB 27.700 27.700 29.566 -1.866 RESID 108 (E): H 8.812 8.812 8.153 0.659 RESID 109 (L): N 118.962 118.962 119.245 -0.283 RESID 109 (L): HA 4.237 4.237 4.212 0.025 RESID 109 (L): C 176.749 176.749 178.545 -1.796 RESID 109 (L): CA 54.582 54.582 57.162 -2.580 RESID 109 (L): CB 37.973 37.973 42.490 -4.517 RESID 109 (L): H 8.451 8.451 8.231 0.220 RESID 110 (T): N 106.273 106.273 107.516 -1.243 RESID 110 (T): HA 4.347 4.347 4.462 -0.115 RESID 110 (T): C 173.847 173.847 175.973 -2.126 RESID 110 (T): CA 58.381 58.381 61.765 -3.384 RESID 110 (T): CB 67.866 67.866 70.406 -2.541 RESID 110 (T): H 7.277 7.277 7.593 -0.316 RESID 111 (G): N 111.840 111.840 110.950 0.890 RESID 111 (G): C 171.299 171.299 174.341 -3.042 RESID 111 (G): CA 42.965 42.965 45.281 -2.316 RESID 111 (G): H 8.277 8.277 8.345 -0.068 RESID 112 (E): N 119.781 119.781 120.187 -0.406 RESID 112 (E): HA 4.164 4.164 4.485 -0.321 RESID 112 (E): C 171.995 171.995 175.479 -3.484 RESID 112 (E): CA 53.639 53.639 55.483 -1.844 RESID 112 (E): CB 29.521 29.521 31.011 -1.490 RESID 112 (E): H 7.529 7.529 7.833 -0.304 RESID 113 (I): N 122.444 122.444 121.459 0.985 RESID 113 (I): HA 4.703 4.703 4.524 0.179 RESID 113 (I): C 172.266 172.266 175.953 -3.687 RESID 113 (I): CA 56.970 56.970 59.062 -2.092 RESID 113 (I): CB 37.026 37.026 38.358 -1.332 RESID 113 (I): H 8.171 8.171 8.339 -0.168 RESID 114 (Y): N 128.112 128.112 127.297 0.815 RESID 114 (Y): HA 4.770 4.770 4.542 0.228 RESID 114 (Y): C 171.658 171.658 176.432 -4.774 RESID 114 (Y): CA 53.773 53.773 58.179 -4.406 RESID 114 (Y): CB 38.812 38.812 40.477 -1.665 RESID 114 (Y): H 9.437 9.437 9.083 0.354 RESID 115 (G): N 110.310 110.310 108.477 1.833 RESID 115 (G): C 168.928 168.928 172.324 -3.396 RESID 115 (G): CA 40.748 40.748 44.036 -3.288 RESID 115 (G): H 8.382 8.382 8.661 -0.279 RESID 116 (P): HA 4.636 4.636 4.458 0.178 RESID 116 (P): C 173.928 173.928 176.266 -2.338 RESID 116 (P): CA 59.684 59.684 63.033 -3.349 RESID 116 (P): CB 31.606 31.606 31.829 -0.223 RESID 117 (I): N 123.634 123.634 121.335 2.299 RESID 117 (I): HA 4.341 4.341 4.521 -0.180 RESID 117 (I): C 171.195 171.195 175.376 -4.181 RESID 117 (I): CA 57.024 57.024 59.678 -2.654 RESID 117 (I): CB 37.275 37.275 40.220 -2.945 RESID 117 (I): H 9.534 9.534 8.754 0.780 RESID 118 (E): N 125.901 125.901 127.033 -1.132 RESID 118 (E): HA 5.016 5.016 4.421 0.595 RESID 118 (E): C 173.573 173.573 175.803 -2.230 RESID 118 (E): CA 52.809 52.809 56.458 -3.649 RESID 118 (E): CB 27.887 27.887 29.494 -1.607 RESID 118 (E): H 8.296 8.296 8.630 -0.334 RESID 119 (V): N 119.239 119.239 119.114 0.125 RESID 119 (V): HA 4.615 4.615 4.430 0.185 RESID 119 (V): C 172.108 172.108 173.951 -1.843 RESID 119 (V): CA 55.743 55.743 59.204 -3.461 RESID 119 (V): CB 32.959 32.959 35.651 -2.692 RESID 119 (V): H 8.979 8.979 8.571 0.408 RESID 120 (S): N 114.845 114.845 114.195 0.650 RESID 120 (S): HA 4.383 4.383 5.307 -0.924 RESID 120 (S): C 173.572 173.572 176.273 -2.701 RESID 120 (S): CA 54.569 54.569 55.325 -0.756 RESID 120 (S): CB 61.278 61.278 65.613 -4.335 RESID 120 (S): H 8.171 8.171 8.502 -0.331 RESID 121 (E): N 124.493 124.493 124.783 -0.290 RESID 121 (E): HA 4.033 4.033 4.068 -0.035 RESID 121 (E): C 171.865 171.865 177.074 -5.209 RESID 121 (E): CA 55.546 55.546 59.078 -3.532 RESID 121 (E): CB 26.688 26.688 29.472 -2.784 RESID 121 (E): H 8.474 8.474 8.627 -0.153 RESID 122 (D): N 114.875 114.875 119.426 -4.551 RESID 122 (D): HA 4.643 4.643 4.636 0.007 RESID 122 (D): C 172.956 172.956 175.654 -2.698 RESID 122 (D): CA 51.240 51.240 53.441 -2.201 RESID 122 (D): CB 38.661 38.661 41.467 -2.806 RESID 122 (D): H 7.755 7.755 7.654 0.101 RESID 123 (M): N 122.256 122.256 120.341 1.915 RESID 123 (M): HA 3.990 3.990 4.345 -0.355 RESID 123 (M): C 172.097 172.097 174.585 -2.488 RESID 123 (M): CA 53.909 53.909 55.994 -2.085 RESID 123 (M): CB 31.724 31.724 33.802 -2.078 RESID 123 (M): H 7.401 7.401 7.462 -0.061 RESID 124 (A): N 127.989 127.989 127.155 0.834 RESID 124 (A): HA 4.185 4.185 4.533 -0.348 RESID 124 (A): C 177.582 177.582 178.157 -0.575 RESID 124 (A): CA 49.111 49.111 51.267 -2.156 RESID 124 (A): CB 16.897 16.897 20.170 -3.273 RESID 124 (A): H 8.852 8.852 8.662 0.190 RESID 125 (L): N 124.744 124.744 122.901 1.843 RESID 125 (L): HA 3.810 3.810 4.037 -0.227 RESID 125 (L): C 175.807 175.807 178.372 -2.565 RESID 125 (L): CA 55.705 55.705 58.408 -2.704 RESID 125 (L): CB 37.002 37.002 41.589 -4.587 RESID 125 (L): H 8.624 8.624 8.921 -0.297 RESID 126 (T): N 107.639 107.639 110.781 -3.142 RESID 126 (T): HA 3.747 3.747 4.001 -0.254 RESID 126 (T): C 174.479 174.479 176.318 -1.839 RESID 126 (T): CA 62.482 62.482 65.843 -3.361 RESID 126 (T): CB 65.431 65.431 68.564 -3.133 RESID 126 (T): H 7.704 7.704 8.263 -0.559 RESID 127 (D): N 121.897 121.897 122.695 -0.798 RESID 127 (D): HA 4.600 4.600 4.531 0.069 RESID 127 (D): C 175.970 175.970 178.053 -2.083 RESID 127 (D): CA 54.281 54.281 56.777 -2.496 RESID 127 (D): CB 37.779 37.779 40.134 -2.355 RESID 127 (D): H 7.020 7.020 7.881 -0.861 RESID 128 (L): N 125.095 125.095 122.537 2.558 RESID 128 (L): HA 4.093 4.093 4.007 0.086 RESID 128 (L): C 175.625 175.625 178.051 -2.426 RESID 128 (L): CA 55.275 55.275 57.838 -2.563 RESID 128 (L): CB 37.801 37.801 41.795 -3.994 RESID 128 (L): H 7.775 7.775 8.026 -0.251 RESID 129 (I): N 119.087 119.087 118.412 0.675 RESID 129 (I): HA 3.171 3.171 3.444 -0.273 RESID 129 (I): C 174.699 174.699 177.609 -2.910 RESID 129 (I): CA 61.600 61.600 65.219 -3.619 RESID 129 (I): CB 33.160 33.160 37.287 -4.127 RESID 129 (I): H 8.506 8.506 7.973 0.533 RESID 130 (A): N 121.150 121.150 122.762 -1.612 RESID 130 (A): HA 4.229 4.229 4.005 0.224 RESID 130 (A): C 178.076 178.076 179.457 -1.381 RESID 130 (A): CA 52.675 52.675 55.152 -2.477 RESID 130 (A): CB 15.091 15.091 18.387 -3.296 RESID 130 (A): H 7.414 7.414 7.941 -0.527 RESID 131 (L): N 122.122 122.122 119.792 2.330 RESID 131 (L): HA 4.133 4.133 4.096 0.037 RESID 131 (L): C 175.953 175.953 178.347 -2.394 RESID 131 (L): CA 55.738 55.738 57.453 -1.715 RESID 131 (L): CB 39.175 39.175 41.833 -2.658 RESID 131 (L): H 7.411 7.411 7.753 -0.342 RESID 132 (L): N 118.373 118.373 118.437 -0.064 RESID 132 (L): HA 3.720 3.720 3.871 -0.151 RESID 132 (L): C 178.439 178.439 179.569 -1.130 RESID 132 (L): CA 54.750 54.750 57.602 -2.852 RESID 132 (L): CB 37.945 37.945 40.865 -2.920 RESID 132 (L): H 8.393 8.393 7.931 0.462 RESID 133 (Q): N 121.342 121.342 118.351 2.991 RESID 133 (Q): HA 4.671 4.671 4.445 0.226 RESID 133 (Q): C 174.767 174.767 178.377 -3.610 RESID 133 (Q): CA 55.942 55.942 58.769 -2.827 RESID 133 (Q): CB 26.894 26.894 28.600 -1.706 RESID 133 (Q): H 8.879 8.879 8.395 0.484 RESID 134 (A): N 121.096 121.096 121.619 -0.523 RESID 134 (A): HA 4.157 4.157 4.189 -0.032 RESID 134 (A): C 177.346 177.346 178.890 -1.544 RESID 134 (A): CA 52.093 52.093 54.308 -2.215 RESID 134 (A): CB 16.159 16.159 18.482 -2.322 RESID 134 (A): H 7.446 7.446 7.332 0.114 RESID 135 (D): N 114.176 114.176 117.773 -3.597 RESID 135 (D): HA 4.781 4.781 4.785 -0.004 RESID 135 (D): C 175.627 175.627 177.713 -2.086 RESID 135 (D): CA 53.144 53.144 56.182 -3.038 RESID 135 (D): CB 40.130 40.130 42.072 -1.942 RESID 135 (D): H 8.422 8.422 8.336 0.086 RESID 136 (C): N 114.632 114.632 116.766 -2.134 RESID 136 (C): HA 4.115 4.115 3.876 0.239 RESID 136 (C): C 171.829 171.829 175.754 -3.925 RESID 136 (C): CA 54.206 54.206 59.760 -5.554 RESID 136 (C): CB 26.851 26.851 27.823 -0.972 RESID 136 (C): H 7.675 7.675 7.494 0.181 RESID 137 (G): N 106.852 106.852 107.923 -1.071 RESID 137 (G): C 171.901 171.901 174.223 -2.322 RESID 137 (G): CA 43.718 43.718 45.784 -2.066 RESID 137 (G): H 7.829 7.829 7.638 0.191 RESID 138 (F): N 120.603 120.603 121.037 -0.434 RESID 138 (F): HA 4.484 4.484 4.363 0.121 RESID 138 (F): C 171.363 171.363 174.329 -2.966 RESID 138 (F): CA 55.646 55.646 59.119 -3.473 RESID 138 (F): CB 38.335 38.335 40.319 -1.984 RESID 138 (F): H 7.339 7.339 7.836 -0.497 RESID 139 (D): N 133.493 133.493 126.457 7.036 RESID 139 (D): HA 4.649 4.649 4.807 -0.158 RESID 139 (D): C 173.524 173.524 175.547 -2.023 RESID 139 (D): CA 49.009 49.009 51.819 -2.810 RESID 139 (D): CB 39.445 39.445 42.891 -3.446 RESID 139 (D): H 10.624 10.624 7.602 3.022 RESID 140 (K): N 124.540 124.540 124.798 -0.258 RESID 140 (K): HA 3.972 3.972 4.071 -0.099 RESID 140 (K): C 174.182 174.182 177.309 -3.127 RESID 140 (K): CA 55.738 55.738 58.911 -3.173 RESID 140 (K): CB 29.829 29.829 31.530 -1.701 RESID 140 (K): H 8.858 8.858 8.702 0.156 RESID 141 (T): N 109.766 109.766 110.016 -0.250 RESID 141 (T): HA 4.200 4.200 4.230 -0.030 RESID 141 (T): C 172.694 172.694 175.810 -3.116 RESID 141 (T): CA 60.690 60.690 64.596 -3.906 RESID 141 (T): CB 66.700 66.700 69.164 -2.464 RESID 141 (T): H 8.477 8.477 8.158 0.319 RESID 142 (K): N 118.834 118.834 118.040 0.794 RESID 142 (K): HA 4.293 4.293 4.319 -0.026 RESID 142 (K): C 173.009 173.009 175.780 -2.771 RESID 142 (K): CA 53.557 53.557 57.150 -3.593 RESID 142 (K): CB 33.173 33.173 33.963 -0.790 RESID 142 (K): H 7.078 7.078 7.535 -0.457 RESID 143 (H): N 121.743 121.743 117.021 4.722 RESID 143 (H): HA 5.411 5.411 5.165 0.246 RESID 143 (H): C 170.614 170.614 173.126 -2.512 RESID 143 (H): CA 51.177 51.177 55.189 -4.012 RESID 143 (H): CB 33.980 33.980 33.897 0.083 RESID 143 (H): H 8.044 8.044 8.084 -0.040 RESID 144 (D): N 118.538 118.538 119.410 -0.872 RESID 144 (D): HA 5.194 5.194 5.343 -0.149 RESID 144 (D): C 171.326 171.326 174.534 -3.208 RESID 144 (D): CA 50.729 50.729 53.246 -2.517 RESID 144 (D): CB 44.169 44.169 45.118 -0.950 RESID 144 (D): H 9.037 9.037 9.203 -0.166 RESID 145 (L): N 123.222 123.222 124.163 -0.941 RESID 145 (L): HA 5.195 5.195 5.126 0.069 RESID 145 (L): C 172.097 172.097 174.836 -2.739 RESID 145 (L): CA 50.489 50.489 54.086 -3.597 RESID 145 (L): CB 42.073 42.073 44.115 -2.042 RESID 145 (L): H 9.211 9.211 8.955 0.256 RESID 146 (Y): N 124.523 124.523 126.600 -2.077 RESID 146 (Y): HA 5.125 5.125 5.632 -0.507 RESID 146 (Y): C 172.960 172.960 174.650 -1.690 RESID 146 (Y): CA 54.224 54.224 56.358 -2.134 RESID 146 (Y): CB 39.521 39.521 41.683 -2.162 RESID 146 (Y): H 9.729 9.729 9.404 0.325 RESID 147 (Y): N 120.278 120.278 124.228 -3.950 RESID 147 (Y): HA 4.981 4.981 4.957 0.024 RESID 147 (Y): C 172.603 172.603 174.845 -2.242 RESID 147 (Y): CA 53.023 53.023 56.460 -3.437 RESID 147 (Y): CB 37.861 37.861 42.324 -4.463 RESID 147 (Y): H 8.847 8.847 9.262 -0.415 RESID 148 (N): N 127.571 127.571 127.219 0.352 RESID 148 (N): HA 3.931 3.931 4.087 -0.156 RESID 148 (N): C 171.666 171.666 174.782 -3.116 RESID 148 (N): CA 52.146 52.146 53.752 -1.606 RESID 148 (N): CB 33.744 33.744 37.408 -3.664 RESID 148 (N): H 9.240 9.240 9.306 -0.066 RESID 149 (M): N 114.800 114.800 110.266 4.534 RESID 149 (M): HA 4.332 4.332 4.198 0.134 RESID 149 (M): C 172.569 172.569 175.174 -2.605 RESID 149 (M): CA 53.375 53.375 57.157 -3.782 RESID 149 (M): CB 29.579 29.579 31.396 -1.817 RESID 149 (M): H 8.435 8.435 8.290 0.145 RESID 150 (D): N 120.771 120.771 119.823 0.948 RESID 150 (D): HA 4.901 4.901 5.019 -0.118 RESID 150 (D): C 171.523 171.523 174.215 -2.692 RESID 150 (D): CA 50.774 50.774 52.672 -1.898 RESID 150 (D): CB 40.618 40.618 44.400 -3.782 RESID 150 (D): H 8.049 8.049 7.770 0.279 RESID 151 (I): N 122.426 122.426 120.921 1.505 RESID 151 (I): HA 3.432 3.432 3.971 -0.539 RESID 151 (I): C 173.911 173.911 175.865 -1.954 RESID 151 (I): CA 58.923 58.923 60.742 -1.819 RESID 151 (I): CB 36.323 36.323 38.436 -2.113 RESID 151 (I): H 8.167 8.167 8.202 -0.035 RESID 152 (L): N 130.060 130.060 129.241 0.819 RESID 152 (L): HA 4.347 4.347 4.359 -0.012 RESID 152 (L): C 171.941 171.941 175.628 -3.687 RESID 152 (L): CA 50.434 50.434 53.746 -3.312 RESID 152 (L): CB 39.131 39.131 41.637 -2.506 RESID 152 (L): H 8.879 8.879 8.848 0.031 RESID 153 (D): N 123.724 123.724 124.745 -1.021 RESID 153 (D): HA 4.401 4.401 4.526 -0.124 RESID 153 (D): C 173.776 173.776 177.195 -3.419 RESID 153 (D): CA 51.498 51.498 54.105 -2.607 RESID 153 (D): CB 39.232 39.232 42.141 -2.909 RESID 153 (D): H 8.263 8.263 8.163 0.100 RESID 154 (S): N 118.520 118.520 122.397 -3.877 RESID 154 (S): HA 3.946 3.946 4.271 -0.325 RESID 154 (S): C 171.147 171.147 174.956 -3.809 RESID 154 (S): CA 57.414 57.414 59.957 -2.543 RESID 154 (S): CB 60.625 60.625 63.061 -2.436 RESID 154 (S): H 8.148 8.148 8.820 -0.672 RESID 155 (N): N 117.858 117.858 118.471 -0.613 RESID 155 (N): HA 4.669 4.669 4.718 -0.049 RESID 155 (N): C 173.214 173.214 174.884 -1.670 RESID 155 (N): CA 50.617 50.617 53.178 -2.561 RESID 155 (N): CB 36.386 36.386 39.442 -3.056 RESID 155 (N): H 8.447 8.447 8.271 0.176 RESID 156 (R): N 120.412 120.412 120.708 -0.296 RESID 156 (R): HA 4.275 4.275 4.362 -0.087 RESID 156 (R): C 173.254 173.254 175.694 -2.440 RESID 156 (R): CA 54.165 54.165 56.329 -2.164 RESID 156 (R): CB 28.513 28.513 29.959 -1.446 RESID 156 (R): H 7.573 7.573 7.532 0.041 RESID 157 (T): N 111.331 111.331 117.780 -6.449 RESID 157 (T): HA 4.299 4.299 4.357 -0.058 RESID 157 (T): C 171.802 171.802 174.760 -2.958 RESID 157 (T): CA 58.545 58.545 61.810 -3.265 RESID 157 (T): CB 66.406 66.406 68.320 -1.914 RESID 157 (T): H 8.074 8.074 8.557 -0.483 RESID 158 (Q): N 121.132 121.132 120.370 0.762 RESID 158 (Q): HA 4.300 4.300 4.592 -0.292 RESID 158 (Q): C 171.791 171.791 175.221 -3.430 RESID 158 (Q): CA 54.040 54.040 56.053 -2.013 RESID 158 (Q): CB 28.518 28.518 30.362 -1.844 RESID 158 (Q): H 7.212 7.212 7.774 -0.562 RESID 159 (S): N 116.035 116.035 114.940 1.095 RESID 159 (S): HA 4.914 4.914 4.991 -0.077 RESID 159 (S): C 172.686 172.686 176.634 -3.948 RESID 159 (S): CA 53.828 53.828 57.696 -3.868 RESID 159 (S): CB 63.291 63.291 64.808 -1.517 RESID 159 (S): H 8.675 8.675 8.835 -0.160 RESID 160 (L): N 117.232 117.232 124.448 -7.216 RESID 160 (L): HA 3.750 3.750 3.874 -0.124 RESID 160 (L): C 176.536 176.536 178.125 -1.589 RESID 160 (L): CA 55.384 55.384 58.080 -2.696 RESID 160 (L): CB 36.695 36.695 41.260 -4.565 RESID 160 (L): H 8.165 8.165 8.924 -0.759 RESID 161 (K): N 117.371 117.371 119.741 -2.370 RESID 161 (K): HA 3.996 3.996 3.954 0.042 RESID 161 (K): C 177.885 177.885 178.627 -0.742 RESID 161 (K): CA 56.215 56.215 59.382 -3.167 RESID 161 (K): CB 30.046 30.046 32.340 -2.294 RESID 161 (K): H 8.279 8.279 8.264 0.015 RESID 162 (E): N 121.556 121.556 118.413 3.143 RESID 162 (E): HA 3.888 3.888 4.131 -0.243 RESID 162 (E): C 175.783 175.783 178.052 -2.269 RESID 162 (E): CA 56.189 56.189 58.328 -2.139 RESID 162 (E): CB 27.097 27.097 29.537 -2.440 RESID 162 (E): H 7.785 7.785 7.690 0.095 RESID 163 (L): N 118.309 118.309 117.511 0.798 RESID 163 (L): HA 4.077 4.077 4.416 -0.339 RESID 163 (L): C 174.035 174.035 177.771 -3.736 RESID 163 (L): CA 52.855 52.855 55.357 -2.502 RESID 163 (L): CB 39.739 39.739 42.518 -2.779 RESID 163 (L): H 7.761 7.761 7.306 0.455 RESID 164 (G): N 105.113 105.113 105.620 -0.507 RESID 164 (G): C 171.419 171.419 174.260 -2.841 RESID 164 (G): CA 42.400 42.400 45.067 -2.667 RESID 164 (G): H 7.541 7.541 7.514 0.026 RESID 165 (L): N 119.694 119.694 120.865 -1.171 RESID 165 (L): HA 4.099 4.099 4.417 -0.318 RESID 165 (L): C 173.046 173.046 176.048 -3.002 RESID 165 (L): CA 53.143 53.143 55.288 -2.145 RESID 165 (L): CB 39.851 39.851 42.536 -2.685 RESID 165 (L): H 7.092 7.092 7.354 -0.262 RESID 166 (K): N 120.238 120.238 118.356 1.882 RESID 166 (K): HA 4.479 4.479 4.680 -0.201 RESID 166 (K): C 172.130 172.130 176.733 -4.603 RESID 166 (K): CA 51.673 51.673 54.798 -3.125 RESID 166 (K): CB 32.767 32.767 35.131 -2.364 RESID 166 (K): H 8.762 8.762 7.602 1.160 RESID 167 (T): N 112.584 112.584 113.428 -0.844 RESID 167 (T): HA 4.099 4.099 4.366 -0.267 RESID 167 (T): C 171.075 171.075 174.097 -3.022 RESID 167 (T): CA 61.596 61.596 63.941 -2.345 RESID 167 (T): CB 66.846 66.846 68.531 -1.685 RESID 167 (T): H 8.193 8.193 8.902 -0.709 RESID 168 (D): N 120.502 120.502 118.328 2.174 RESID 168 (D): HA 4.449 4.449 4.811 -0.362 RESID 168 (D): C 172.811 172.811 175.035 -2.224 RESID 168 (D): CA 53.643 53.643 53.888 -0.245 RESID 168 (D): CB 36.760 36.760 41.085 -4.325 RESID 168 (D): H 8.875 8.875 8.200 0.675 RESID 169 (D): N 121.364 121.364 121.250 0.114 RESID 169 (D): HA 4.816 4.816 4.875 -0.059 RESID 169 (D): C 171.282 171.282 174.628 -3.346 RESID 169 (D): CA 52.436 52.436 54.051 -1.615 RESID 169 (D): CB 40.506 40.506 43.587 -3.081 RESID 169 (D): H 7.871 7.871 7.726 0.145 RESID 170 (L): N 121.018 121.018 121.464 -0.446 RESID 170 (L): HA 5.205 5.205 5.100 0.105 RESID 170 (L): C 173.496 173.496 174.917 -1.421 RESID 170 (L): CA 50.766 50.766 54.075 -3.309 RESID 170 (L): CB 42.906 42.906 45.567 -2.661 RESID 170 (L): H 8.097 8.097 8.278 -0.181 RESID 171 (L): N 124.862 124.862 123.567 1.295 RESID 171 (L): HA 5.173 5.173 5.185 -0.012 RESID 171 (L): C 172.309 172.309 175.360 -3.051 RESID 171 (L): CA 50.683 50.683 52.859 -2.176 RESID 171 (L): CB 42.003 42.003 44.716 -2.713 RESID 171 (L): H 8.832 8.832 8.895 -0.063 RESID 172 (L): N 120.993 120.993 122.008 -1.015 RESID 172 (L): HA 5.442 5.442 5.262 0.180 RESID 172 (L): C 173.470 173.470 176.062 -2.592 RESID 172 (L): CA 50.643 50.643 53.498 -2.856 RESID 172 (L): CB 42.887 42.887 45.249 -2.362 RESID 172 (L): H 8.749 8.749 8.821 -0.072 RESID 173 (I): N 122.853 122.853 121.680 1.173 RESID 173 (I): HA 4.767 4.767 4.928 -0.161 RESID 173 (I): C 172.167 172.167 174.837 -2.670 RESID 173 (I): CA 58.772 58.772 59.347 -0.575 RESID 173 (I): CB 37.255 37.255 37.691 -0.436 RESID 173 (I): H 8.995 8.995 8.785 0.210 RESID 174 (R): N 123.857 123.857 127.762 -3.905 RESID 174 (R): HA 4.677 4.677 4.834 -0.157 RESID 174 (R): C 172.976 172.976 175.034 -2.058 RESID 174 (R): CA 51.432 51.432 53.750 -2.318 RESID 174 (R): CB 32.071 32.071 34.566 -2.495 RESID 174 (R): H 8.719 8.719 9.197 -0.478 RESID 175 (G): N 107.316 107.316 109.864 -2.548 RESID 175 (G): C 171.907 171.907 174.331 -2.424 RESID 175 (G): CA 42.856 42.856 44.518 -1.662 RESID 175 (G): H 8.819 8.819 8.788 0.031 RESID 176 (K): N 123.236 123.236 124.061 -0.825 RESID 176 (K): HA 4.186 4.186 4.478 -0.292 RESID 176 (K): C 174.264 174.264 177.367 -3.103 RESID 176 (K): CA 54.457 54.457 57.725 -3.268 RESID 176 (K): CB 30.881 30.881 33.311 -2.430 RESID 176 (K): H 7.892 7.892 8.220 -0.328 RESID 177 (I): N 123.107 123.107 120.883 2.224 RESID 177 (I): HA 4.125 4.125 4.181 -0.056 RESID 177 (I): C 173.624 173.624 175.939 -2.315 RESID 177 (I): CA 58.457 58.457 60.632 -2.175 RESID 177 (I): CB 35.974 35.974 36.549 -0.575 RESID 177 (I): H 8.336 8.336 8.304 0.032 RESID 178 (S): N 119.794 119.794 122.881 -3.087 RESID 178 (S): HA 4.412 4.412 4.655 -0.243 RESID 178 (S): C 171.390 171.390 173.463 -2.073 RESID 178 (S): CA 55.133 55.133 57.780 -2.647 RESID 178 (S): CB 61.209 61.209 65.921 -4.713 RESID 178 (S): H 8.321 8.321 8.288 0.033 RESID 179 (N): N 121.785 121.785 119.102 2.683 RESID 179 (N): HA 4.739 4.739 4.919 -0.180 RESID 179 (N): C 171.591 171.591 174.161 -2.570 RESID 179 (N): CA 50.627 50.627 53.472 -2.845 RESID 179 (N): CB 36.475 36.475 39.022 -2.547 RESID 179 (N): H 8.434 8.434 9.086 -0.652 N HA C CA CB H RESID 97 (E): -2.066 -0.484 -1.484 -1.742 -3.787 -0.208 RESID 98 (G): 3.366 ----- -2.534 -2.479 ----- 0.028 RESID 99 (R): 1.996 0.403 -2.196 -4.000 -1.364 0.009 RESID 100 (H): 1.334 -0.104 -4.482 -3.152 -2.700 0.165 RESID 101 (M): 1.003 -0.245 -3.948 -2.428 -3.248 0.047 RESID 102 (D): -0.491 0.202 -2.068 -4.040 -3.095 -0.016 RESID 103 (L): -4.725 0.464 -2.795 -3.204 -1.313 0.212 RESID 104 (T): -3.303 -0.020 -3.809 -2.673 -2.165 0.083 RESID 105 (I): -1.375 0.291 -2.906 -2.981 -2.113 0.529 RESID 106 (S): -0.425 0.031 -2.310 -4.461 -4.149 -0.184 RESID 107 (N): 0.448 0.150 -2.396 -2.844 -1.672 -0.139 RESID 108 (E): -0.887 -0.030 -2.094 -3.456 -1.866 0.659 RESID 109 (L): -0.283 0.025 -1.796 -2.580 -4.517 0.220 RESID 110 (T): -1.243 -0.115 -2.126 -3.384 -2.541 -0.316 RESID 111 (G): 0.890 ----- -3.042 -2.316 ----- -0.068 RESID 112 (E): -0.406 -0.321 -3.484 -1.844 -1.490 -0.304 RESID 113 (I): 0.985 0.179 -3.687 -2.092 -1.332 -0.168 RESID 114 (Y): 0.815 0.228 -4.774 -4.406 -1.665 0.354 RESID 115 (G): 1.833 ----- -3.396 -3.288 ----- -0.279 RESID 116 (P): ----- 0.178 -2.338 -3.349 -0.223 ----- RESID 117 (I): 2.299 -0.180 -4.181 -2.654 -2.945 0.780 RESID 118 (E): -1.132 0.595 -2.230 -3.649 -1.607 -0.334 RESID 119 (V): 0.125 0.185 -1.843 -3.461 -2.692 0.408 RESID 120 (S): 0.650 -0.924 -2.701 -0.756 -4.335 -0.331 RESID 121 (E): -0.290 -0.035 -5.209 -3.532 -2.784 -0.153 RESID 122 (D): -4.551 0.007 -2.698 -2.201 -2.806 0.101 RESID 123 (M): 1.915 -0.355 -2.488 -2.085 -2.078 -0.061 RESID 124 (A): 0.834 -0.348 -0.575 -2.156 -3.273 0.190 RESID 125 (L): 1.843 -0.227 -2.565 -2.704 -4.587 -0.297 RESID 126 (T): -3.142 -0.254 -1.839 -3.361 -3.133 -0.559 RESID 127 (D): -0.798 0.069 -2.083 -2.496 -2.355 -0.861 RESID 128 (L): 2.558 0.086 -2.426 -2.563 -3.994 -0.251 RESID 129 (I): 0.675 -0.273 -2.910 -3.619 -4.127 0.533 RESID 130 (A): -1.612 0.224 -1.381 -2.477 -3.296 -0.527 RESID 131 (L): 2.330 0.037 -2.394 -1.715 -2.658 -0.342 RESID 132 (L): -0.064 -0.151 -1.130 -2.852 -2.920 0.462 RESID 133 (Q): 2.991 0.226 -3.610 -2.827 -1.706 0.484 RESID 134 (A): -0.523 -0.032 -1.544 -2.215 -2.322 0.114 RESID 135 (D): -3.597 -0.004 -2.086 -3.038 -1.942 0.086 RESID 136 (C): -2.134 0.239 -3.925 -5.554 -0.972 0.181 RESID 137 (G): -1.071 ----- -2.322 -2.066 ----- 0.191 RESID 138 (F): -0.434 0.121 -2.966 -3.473 -1.984 -0.497 RESID 139 (D): 7.036 -0.158 -2.023 -2.810 -3.446 3.022 RESID 140 (K): -0.258 -0.099 -3.127 -3.173 -1.701 0.156 RESID 141 (T): -0.250 -0.030 -3.116 -3.906 -2.464 0.319 RESID 142 (K): 0.794 -0.026 -2.771 -3.593 -0.790 -0.457 RESID 143 (H): 4.722 0.246 -2.512 -4.012 0.083 -0.040 RESID 144 (D): -0.872 -0.149 -3.208 -2.517 -0.950 -0.166 RESID 145 (L): -0.941 0.069 -2.739 -3.597 -2.042 0.256 RESID 146 (Y): -2.077 -0.507 -1.690 -2.134 -2.162 0.325 RESID 147 (Y): -3.950 0.024 -2.242 -3.437 -4.463 -0.415 RESID 148 (N): 0.352 -0.156 -3.116 -1.606 -3.664 -0.066 RESID 149 (M): 4.534 0.134 -2.605 -3.782 -1.817 0.145 RESID 150 (D): 0.948 -0.118 -2.692 -1.898 -3.782 0.279 RESID 151 (I): 1.505 -0.539 -1.954 -1.819 -2.113 -0.035 RESID 152 (L): 0.819 -0.012 -3.687 -3.312 -2.506 0.031 RESID 153 (D): -1.021 -0.124 -3.419 -2.607 -2.909 0.100 RESID 154 (S): -3.877 -0.325 -3.809 -2.543 -2.436 -0.672 RESID 155 (N): -0.613 -0.049 -1.670 -2.561 -3.056 0.176 RESID 156 (R): -0.296 -0.087 -2.440 -2.164 -1.446 0.041 RESID 157 (T): -6.449 -0.058 -2.958 -3.265 -1.914 -0.483 RESID 158 (Q): 0.762 -0.292 -3.430 -2.013 -1.844 -0.562 RESID 159 (S): 1.095 -0.077 -3.948 -3.868 -1.517 -0.160 RESID 160 (L): -7.216 -0.124 -1.589 -2.696 -4.565 -0.759 RESID 161 (K): -2.370 0.042 -0.742 -3.167 -2.294 0.015 RESID 162 (E): 3.143 -0.243 -2.269 -2.139 -2.440 0.095 RESID 163 (L): 0.798 -0.339 -3.736 -2.502 -2.779 0.455 RESID 164 (G): -0.507 ----- -2.841 -2.667 ----- 0.026 RESID 165 (L): -1.171 -0.318 -3.002 -2.145 -2.685 -0.262 RESID 166 (K): 1.882 -0.201 -4.603 -3.125 -2.364 1.160 RESID 167 (T): -0.844 -0.267 -3.022 -2.345 -1.685 -0.709 RESID 168 (D): 2.174 -0.362 -2.224 -0.245 -4.325 0.675 RESID 169 (D): 0.114 -0.059 -3.346 -1.615 -3.081 0.145 RESID 170 (L): -0.446 0.105 -1.421 -3.309 -2.661 -0.181 RESID 171 (L): 1.295 -0.012 -3.051 -2.176 -2.713 -0.063 RESID 172 (L): -1.015 0.180 -2.592 -2.856 -2.362 -0.072 RESID 173 (I): 1.173 -0.161 -2.670 -0.575 -0.436 0.210 RESID 174 (R): -3.905 -0.157 -2.058 -2.318 -2.495 -0.478 RESID 175 (G): -2.548 ----- -2.424 -1.662 ----- 0.031 RESID 176 (K): -0.825 -0.292 -3.103 -3.268 -2.430 -0.328 RESID 177 (I): 2.224 -0.056 -2.315 -2.175 -0.575 0.032 RESID 178 (S): -3.087 -0.243 -2.073 -2.647 -4.713 0.033 RESID 179 (N): 2.683 -0.180 -2.570 -2.845 -2.547 -0.652 DATA CS_STAT_INFO N RMS: 2.373 ppm Count: 83 Average Difference: 0.176 +/- 2.381 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 90 Average Difference: 0.061 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 2.834 ppm Count: 84 Average Difference: 2.697 +/- 0.874 ppm DATA CS_STAT_INFO CA RMS: 2.895 ppm Count: 84 Average Difference: 2.768 +/- 0.856 ppm DATA CS_STAT_INFO CB RMS: 2.696 ppm Count: 78 Average Difference: 2.476 +/- 1.075 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 83 Average Difference: -0.014 +/- 0.496 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 125.578 -2.209 RESID 96 (I): HA 4.028 4.028 4.269 -0.241 RESID 96 (I): C 173.090 173.090 175.035 -1.945 RESID 96 (I): CA 58.179 58.179 61.008 -2.829 RESID 96 (I): CB 35.986 35.986 36.973 -0.987 RESID 96 (I): H 7.966 7.966 8.261 -0.295 RESID 97 (E): N 125.407 125.407 122.789 2.618 RESID 97 (E): HA 4.223 4.223 5.193 -0.970 RESID 97 (E): C 173.962 173.962 176.255 -2.293 RESID 97 (E): CA 53.771 53.771 55.035 -1.264 RESID 97 (E): CB 27.694 27.694 33.062 -5.369 RESID 97 (E): H 8.445 8.445 7.883 0.562 RESID 98 (G): N 110.529 110.529 110.872 -0.343 RESID 98 (G): C 171.069 171.069 174.105 -3.036 RESID 98 (G): CA 42.322 42.322 44.916 -2.594 RESID 98 (G): H 8.333 8.333 8.281 0.052 RESID 99 (R): N 120.647 120.647 121.907 -1.260 RESID 99 (R): HA 4.193 4.193 4.303 -0.110 RESID 99 (R): C 173.490 173.490 175.695 -2.205 RESID 99 (R): CA 53.749 53.749 57.276 -3.527 RESID 99 (R): CB 27.949 27.949 30.673 -2.724 RESID 99 (R): H 8.388 8.388 8.462 -0.074 RESID 100 (H): N 120.797 120.797 117.012 3.785 RESID 100 (H): HA 5.215 5.215 5.377 -0.162 RESID 100 (H): C 170.919 170.919 174.088 -3.169 RESID 100 (H): CA 51.853 51.853 54.465 -2.612 RESID 100 (H): CB 28.876 28.876 32.047 -3.171 RESID 100 (H): H 8.427 8.427 7.809 0.618 RESID 101 (M): N 118.999 118.999 118.491 0.508 RESID 101 (M): HA 4.600 4.600 4.846 -0.246 RESID 101 (M): C 170.000 170.000 173.669 -3.669 RESID 101 (M): CA 51.785 51.785 54.299 -2.514 RESID 101 (M): CB 33.540 33.540 36.884 -3.344 RESID 101 (M): H 9.123 9.123 9.151 -0.028 RESID 102 (D): N 122.054 122.054 122.750 -0.696 RESID 102 (D): HA 5.491 5.491 5.277 0.214 RESID 102 (D): C 173.413 173.413 175.648 -2.235 RESID 102 (D): CA 50.320 50.320 54.023 -3.703 RESID 102 (D): CB 39.722 39.722 41.891 -2.169 RESID 102 (D): H 8.469 8.469 8.475 -0.006 RESID 103 (L): N 122.521 122.521 127.631 -5.110 RESID 103 (L): HA 5.046 5.046 4.910 0.136 RESID 103 (L): C 173.374 173.374 176.307 -2.933 RESID 103 (L): CA 50.607 50.607 53.763 -3.155 RESID 103 (L): CB 43.482 43.482 44.822 -1.339 RESID 103 (L): H 8.906 8.906 8.494 0.412 RESID 104 (T): N 118.388 118.388 121.463 -3.075 RESID 104 (T): HA 4.742 4.742 4.728 0.014 RESID 104 (T): C 169.447 169.447 173.220 -3.773 RESID 104 (T): CA 59.633 59.633 62.275 -2.642 RESID 104 (T): CB 67.582 67.582 69.782 -2.200 RESID 104 (T): H 8.252 8.252 8.367 -0.115 RESID 105 (I): N 125.507 125.507 127.013 -1.506 RESID 105 (I): HA 5.101 5.101 4.702 0.399 RESID 105 (I): C 172.181 172.181 174.761 -2.580 RESID 105 (I): CA 55.943 55.943 59.038 -3.095 RESID 105 (I): CB 37.062 37.062 38.828 -1.766 RESID 105 (I): H 8.899 8.899 8.392 0.507 RESID 106 (S): N 121.089 121.089 121.073 0.016 RESID 106 (S): HA 5.069 5.069 5.046 0.023 RESID 106 (S): C 170.721 170.721 172.957 -2.236 RESID 106 (S): CA 52.959 52.959 56.564 -3.605 RESID 106 (S): CB 61.679 61.679 65.172 -3.494 RESID 106 (S): H 9.002 9.002 9.205 -0.203 RESID 107 (N): N 125.868 125.868 127.092 -1.224 RESID 107 (N): HA 4.979 4.979 4.844 0.135 RESID 107 (N): C 172.989 172.989 175.665 -2.676 RESID 107 (N): CA 49.736 49.736 53.081 -3.345 RESID 107 (N): CB 36.444 36.444 39.129 -2.685 RESID 107 (N): H 8.925 8.925 9.079 -0.154 RESID 108 (E): N 125.394 125.394 126.894 -1.500 RESID 108 (E): HA 4.056 4.056 4.236 -0.180 RESID 108 (E): C 175.116 175.116 177.097 -1.981 RESID 108 (E): CA 55.648 55.648 58.272 -2.624 RESID 108 (E): CB 27.700 27.700 29.787 -2.087 RESID 108 (E): H 8.812 8.812 8.573 0.239 RESID 109 (L): N 118.962 118.962 119.802 -0.840 RESID 109 (L): HA 4.237 4.237 4.324 -0.087 RESID 109 (L): C 176.749 176.749 178.747 -1.998 RESID 109 (L): CA 54.582 54.582 56.886 -2.304 RESID 109 (L): CB 37.973 37.973 42.930 -4.957 RESID 109 (L): H 8.451 8.451 7.964 0.487 RESID 110 (T): N 106.273 106.273 109.099 -2.826 RESID 110 (T): HA 4.347 4.347 4.386 -0.039 RESID 110 (T): C 173.847 173.847 176.202 -2.355 RESID 110 (T): CA 58.381 58.381 62.079 -3.698 RESID 110 (T): CB 67.866 67.866 70.897 -3.031 RESID 110 (T): H 7.277 7.277 7.946 -0.669 RESID 111 (G): N 111.840 111.840 111.948 -0.108 RESID 111 (G): C 171.299 171.299 174.059 -2.760 RESID 111 (G): CA 42.965 42.965 45.221 -2.256 RESID 111 (G): H 8.277 8.277 8.260 0.017 RESID 112 (E): N 119.781 119.781 120.390 -0.609 RESID 112 (E): HA 4.164 4.164 4.444 -0.280 RESID 112 (E): C 171.995 171.995 175.606 -3.611 RESID 112 (E): CA 53.639 53.639 55.608 -1.969 RESID 112 (E): CB 29.521 29.521 30.831 -1.310 RESID 112 (E): H 7.529 7.529 7.744 -0.215 RESID 113 (I): N 122.444 122.444 122.494 -0.050 RESID 113 (I): HA 4.703 4.703 4.451 0.252 RESID 113 (I): C 172.266 172.266 176.133 -3.867 RESID 113 (I): CA 56.970 56.970 59.171 -2.201 RESID 113 (I): CB 37.026 37.026 37.666 -0.640 RESID 113 (I): H 8.171 8.171 8.377 -0.206 RESID 114 (Y): N 128.112 128.112 127.391 0.721 RESID 114 (Y): HA 4.770 4.770 4.683 0.087 RESID 114 (Y): C 171.658 171.658 176.447 -4.789 RESID 114 (Y): CA 53.773 53.773 57.798 -4.025 RESID 114 (Y): CB 38.812 38.812 40.569 -1.757 RESID 114 (Y): H 9.437 9.437 9.132 0.305 RESID 115 (G): N 110.310 110.310 108.235 2.075 RESID 115 (G): C 168.928 168.928 172.588 -3.660 RESID 115 (G): CA 40.748 40.748 43.675 -2.927 RESID 115 (G): H 8.382 8.382 8.623 -0.241 RESID 116 (P): HA 4.636 4.636 4.496 0.140 RESID 116 (P): C 173.928 173.928 176.299 -2.371 RESID 116 (P): CA 59.684 59.684 62.778 -3.094 RESID 116 (P): CB 31.606 31.606 31.860 -0.254 RESID 117 (I): N 123.634 123.634 120.837 2.797 RESID 117 (I): HA 4.341 4.341 4.512 -0.171 RESID 117 (I): C 171.195 171.195 175.260 -4.065 RESID 117 (I): CA 57.024 57.024 59.620 -2.596 RESID 117 (I): CB 37.275 37.275 39.948 -2.673 RESID 117 (I): H 9.534 9.534 8.455 1.079 RESID 118 (E): N 125.901 125.901 126.859 -0.958 RESID 118 (E): HA 5.016 5.016 4.316 0.700 RESID 118 (E): C 173.573 173.573 175.724 -2.151 RESID 118 (E): CA 52.809 52.809 56.497 -3.688 RESID 118 (E): CB 27.887 27.887 29.245 -1.358 RESID 118 (E): H 8.296 8.296 8.617 -0.321 RESID 119 (V): N 119.239 119.239 119.851 -0.612 RESID 119 (V): HA 4.615 4.615 4.513 0.102 RESID 119 (V): C 172.108 172.108 174.294 -2.186 RESID 119 (V): CA 55.743 55.743 59.172 -3.429 RESID 119 (V): CB 32.959 32.959 35.665 -2.706 RESID 119 (V): H 8.979 8.979 8.553 0.426 RESID 120 (S): N 114.845 114.845 114.686 0.159 RESID 120 (S): HA 4.383 4.383 5.416 -1.033 RESID 120 (S): C 173.572 173.572 176.349 -2.777 RESID 120 (S): CA 54.569 54.569 55.228 -0.659 RESID 120 (S): CB 61.278 61.278 65.208 -3.930 RESID 120 (S): H 8.171 8.171 8.501 -0.330 RESID 121 (E): N 124.493 124.493 125.542 -1.049 RESID 121 (E): HA 4.033 4.033 4.075 -0.042 RESID 121 (E): C 171.865 171.865 177.162 -5.297 RESID 121 (E): CA 55.546 55.546 59.116 -3.570 RESID 121 (E): CB 26.688 26.688 29.529 -2.841 RESID 121 (E): H 8.474 8.474 8.812 -0.338 RESID 122 (D): N 114.875 114.875 118.549 -3.674 RESID 122 (D): HA 4.643 4.643 4.739 -0.096 RESID 122 (D): C 172.956 172.956 175.491 -2.535 RESID 122 (D): CA 51.240 51.240 53.533 -2.293 RESID 122 (D): CB 38.661 38.661 41.334 -2.673 RESID 122 (D): H 7.755 7.755 7.628 0.127 RESID 123 (M): N 122.256 122.256 120.234 2.022 RESID 123 (M): HA 3.990 3.990 4.391 -0.401 RESID 123 (M): C 172.097 172.097 174.617 -2.520 RESID 123 (M): CA 53.909 53.909 56.003 -2.094 RESID 123 (M): CB 31.724 31.724 33.949 -2.225 RESID 123 (M): H 7.401 7.401 7.433 -0.032 RESID 124 (A): N 127.989 127.989 126.904 1.085 RESID 124 (A): HA 4.185 4.185 4.607 -0.422 RESID 124 (A): C 177.582 177.582 177.754 -0.172 RESID 124 (A): CA 49.111 49.111 51.226 -2.115 RESID 124 (A): CB 16.897 16.897 20.124 -3.227 RESID 124 (A): H 8.852 8.852 8.497 0.355 RESID 125 (L): N 124.744 124.744 122.407 2.337 RESID 125 (L): HA 3.810 3.810 4.021 -0.211 RESID 125 (L): C 175.807 175.807 178.348 -2.541 RESID 125 (L): CA 55.705 55.705 58.338 -2.633 RESID 125 (L): CB 37.002 37.002 42.099 -5.097 RESID 125 (L): H 8.624 8.624 9.050 -0.426 RESID 126 (T): N 107.639 107.639 108.927 -1.288 RESID 126 (T): HA 3.747 3.747 3.998 -0.251 RESID 126 (T): C 174.479 174.479 176.087 -1.608 RESID 126 (T): CA 62.482 62.482 65.886 -3.404 RESID 126 (T): CB 65.431 65.431 68.135 -2.704 RESID 126 (T): H 7.704 7.704 8.466 -0.762 RESID 127 (D): N 121.897 121.897 122.784 -0.887 RESID 127 (D): HA 4.600 4.600 4.579 0.021 RESID 127 (D): C 175.970 175.970 178.209 -2.239 RESID 127 (D): CA 54.281 54.281 56.823 -2.542 RESID 127 (D): CB 37.779 37.779 40.447 -2.668 RESID 127 (D): H 7.020 7.020 7.407 -0.387 RESID 128 (L): N 125.095 125.095 122.748 2.347 RESID 128 (L): HA 4.093 4.093 4.031 0.062 RESID 128 (L): C 175.625 175.625 178.151 -2.526 RESID 128 (L): CA 55.275 55.275 57.791 -2.516 RESID 128 (L): CB 37.801 37.801 41.800 -3.999 RESID 128 (L): H 7.775 7.775 8.159 -0.384 RESID 129 (I): N 119.087 119.087 118.533 0.554 RESID 129 (I): HA 3.171 3.171 3.482 -0.311 RESID 129 (I): C 174.699 174.699 177.614 -2.915 RESID 129 (I): CA 61.600 61.600 65.427 -3.827 RESID 129 (I): CB 33.160 33.160 37.286 -4.126 RESID 129 (I): H 8.506 8.506 8.441 0.065 RESID 130 (A): N 121.150 121.150 122.972 -1.822 RESID 130 (A): HA 4.229 4.229 3.986 0.243 RESID 130 (A): C 178.076 178.076 179.449 -1.373 RESID 130 (A): CA 52.675 52.675 55.217 -2.542 RESID 130 (A): CB 15.091 15.091 18.311 -3.220 RESID 130 (A): H 7.414 7.414 7.747 -0.333 RESID 131 (L): N 122.122 122.122 119.825 2.297 RESID 131 (L): HA 4.133 4.133 4.025 0.108 RESID 131 (L): C 175.953 175.953 178.511 -2.558 RESID 131 (L): CA 55.738 55.738 57.887 -2.149 RESID 131 (L): CB 39.175 39.175 42.209 -3.034 RESID 131 (L): H 7.411 7.411 7.885 -0.474 RESID 132 (L): N 118.373 118.373 118.592 -0.219 RESID 132 (L): HA 3.720 3.720 3.876 -0.156 RESID 132 (L): C 178.439 178.439 179.509 -1.070 RESID 132 (L): CA 54.750 54.750 57.651 -2.901 RESID 132 (L): CB 37.945 37.945 41.161 -3.216 RESID 132 (L): H 8.393 8.393 8.182 0.211 RESID 133 (Q): N 121.342 121.342 118.218 3.124 RESID 133 (Q): HA 4.671 4.671 4.468 0.203 RESID 133 (Q): C 174.767 174.767 178.360 -3.593 RESID 133 (Q): CA 55.942 55.942 58.756 -2.814 RESID 133 (Q): CB 26.894 26.894 28.605 -1.711 RESID 133 (Q): H 8.879 8.879 8.493 0.386 RESID 134 (A): N 121.096 121.096 121.331 -0.235 RESID 134 (A): HA 4.157 4.157 4.189 -0.032 RESID 134 (A): C 177.346 177.346 178.912 -1.566 RESID 134 (A): CA 52.093 52.093 54.195 -2.102 RESID 134 (A): CB 16.159 16.159 18.658 -2.499 RESID 134 (A): H 7.446 7.446 7.475 -0.029 RESID 135 (D): N 114.176 114.176 118.410 -4.234 RESID 135 (D): HA 4.781 4.781 4.648 0.133 RESID 135 (D): C 175.627 175.627 177.575 -1.948 RESID 135 (D): CA 53.144 53.144 55.670 -2.526 RESID 135 (D): CB 40.130 40.130 42.075 -1.944 RESID 135 (D): H 8.422 8.422 8.710 -0.288 RESID 136 (C): N 114.632 114.632 117.291 -2.659 RESID 136 (C): HA 4.115 4.115 4.373 -0.258 RESID 136 (C): C 171.829 171.829 175.472 -3.643 RESID 136 (C): CA 54.206 54.206 58.709 -4.503 RESID 136 (C): CB 26.851 26.851 29.503 -2.652 RESID 136 (C): H 7.675 7.675 7.592 0.083 RESID 137 (G): N 106.852 106.852 108.241 -1.389 RESID 137 (G): C 171.901 171.901 174.080 -2.179 RESID 137 (G): CA 43.718 43.718 45.891 -2.173 RESID 137 (G): H 7.829 7.829 7.621 0.208 RESID 138 (F): N 120.603 120.603 120.906 -0.303 RESID 138 (F): HA 4.484 4.484 4.209 0.275 RESID 138 (F): C 171.363 171.363 174.122 -2.759 RESID 138 (F): CA 55.646 55.646 59.032 -3.386 RESID 138 (F): CB 38.335 38.335 40.559 -2.224 RESID 138 (F): H 7.339 7.339 7.817 -0.478 RESID 139 (D): N 133.493 133.493 125.761 7.732 RESID 139 (D): HA 4.649 4.649 4.902 -0.253 RESID 139 (D): C 173.524 173.524 175.697 -2.173 RESID 139 (D): CA 49.009 49.009 52.104 -3.095 RESID 139 (D): CB 39.445 39.445 43.260 -3.815 RESID 139 (D): H 10.624 10.624 7.504 3.120 RESID 140 (K): N 124.540 124.540 124.375 0.165 RESID 140 (K): HA 3.972 3.972 4.003 -0.031 RESID 140 (K): C 174.182 174.182 176.983 -2.801 RESID 140 (K): CA 55.738 55.738 58.229 -2.491 RESID 140 (K): CB 29.829 29.829 31.471 -1.642 RESID 140 (K): H 8.858 8.858 8.599 0.259 RESID 141 (T): N 109.766 109.766 107.313 2.453 RESID 141 (T): HA 4.200 4.200 4.392 -0.192 RESID 141 (T): C 172.694 172.694 175.770 -3.076 RESID 141 (T): CA 60.690 60.690 63.159 -2.469 RESID 141 (T): CB 66.700 66.700 69.572 -2.872 RESID 141 (T): H 8.477 8.477 8.281 0.196 RESID 142 (K): N 118.834 118.834 118.860 -0.026 RESID 142 (K): HA 4.293 4.293 4.332 -0.039 RESID 142 (K): C 173.009 173.009 175.159 -2.150 RESID 142 (K): CA 53.557 53.557 56.613 -3.056 RESID 142 (K): CB 33.173 33.173 34.674 -1.501 RESID 142 (K): H 7.078 7.078 7.582 -0.504 RESID 143 (H): N 121.743 121.743 117.251 4.492 RESID 143 (H): HA 5.411 5.411 4.982 0.429 RESID 143 (H): C 170.614 170.614 173.054 -2.440 RESID 143 (H): CA 51.177 51.177 55.417 -4.240 RESID 143 (H): CB 33.980 33.980 33.873 0.107 RESID 143 (H): H 8.044 8.044 8.230 -0.187 RESID 144 (D): N 118.538 118.538 119.355 -0.817 RESID 144 (D): HA 5.194 5.194 5.336 -0.142 RESID 144 (D): C 171.326 171.326 174.371 -3.045 RESID 144 (D): CA 50.729 50.729 53.187 -2.458 RESID 144 (D): CB 44.169 44.169 45.072 -0.903 RESID 144 (D): H 9.037 9.037 9.036 0.001 RESID 145 (L): N 123.222 123.222 123.199 0.023 RESID 145 (L): HA 5.195 5.195 5.212 -0.017 RESID 145 (L): C 172.097 172.097 175.111 -3.014 RESID 145 (L): CA 50.489 50.489 54.039 -3.550 RESID 145 (L): CB 42.073 42.073 44.838 -2.765 RESID 145 (L): H 9.211 9.211 9.034 0.177 RESID 146 (Y): N 124.523 124.523 123.023 1.500 RESID 146 (Y): HA 5.125 5.125 5.599 -0.474 RESID 146 (Y): C 172.960 172.960 174.557 -1.597 RESID 146 (Y): CA 54.224 54.224 56.273 -2.049 RESID 146 (Y): CB 39.521 39.521 42.126 -2.605 RESID 146 (Y): H 9.729 9.729 9.279 0.450 RESID 147 (Y): N 120.278 120.278 122.747 -2.469 RESID 147 (Y): HA 4.981 4.981 4.948 0.033 RESID 147 (Y): C 172.603 172.603 174.968 -2.365 RESID 147 (Y): CA 53.023 53.023 56.228 -3.205 RESID 147 (Y): CB 37.861 37.861 42.359 -4.498 RESID 147 (Y): H 8.847 8.847 9.253 -0.406 RESID 148 (N): N 127.571 127.571 127.386 0.185 RESID 148 (N): HA 3.931 3.931 4.053 -0.122 RESID 148 (N): C 171.666 171.666 174.767 -3.101 RESID 148 (N): CA 52.146 52.146 53.858 -1.712 RESID 148 (N): CB 33.744 33.744 37.642 -3.898 RESID 148 (N): H 9.240 9.240 9.049 0.191 RESID 149 (M): N 114.800 114.800 110.060 4.740 RESID 149 (M): HA 4.332 4.332 4.208 0.124 RESID 149 (M): C 172.569 172.569 174.798 -2.229 RESID 149 (M): CA 53.375 53.375 57.242 -3.868 RESID 149 (M): CB 29.579 29.579 30.997 -1.419 RESID 149 (M): H 8.435 8.435 8.341 0.095 RESID 150 (D): N 120.771 120.771 120.258 0.513 RESID 150 (D): HA 4.901 4.901 5.065 -0.164 RESID 150 (D): C 171.523 171.523 174.459 -2.936 RESID 150 (D): CA 50.774 50.774 52.666 -1.892 RESID 150 (D): CB 40.618 40.618 44.037 -3.419 RESID 150 (D): H 8.049 8.049 7.808 0.241 RESID 151 (I): N 122.426 122.426 121.217 1.209 RESID 151 (I): HA 3.432 3.432 3.820 -0.388 RESID 151 (I): C 173.911 173.911 175.869 -1.958 RESID 151 (I): CA 58.923 58.923 60.974 -2.051 RESID 151 (I): CB 36.323 36.323 38.214 -1.891 RESID 151 (I): H 8.167 8.167 8.209 -0.042 RESID 152 (L): N 130.060 130.060 128.792 1.268 RESID 152 (L): HA 4.347 4.347 4.339 0.008 RESID 152 (L): C 171.941 171.941 175.787 -3.846 RESID 152 (L): CA 50.434 50.434 53.871 -3.437 RESID 152 (L): CB 39.131 39.131 42.323 -3.192 RESID 152 (L): H 8.879 8.879 8.451 0.428 RESID 153 (D): N 123.724 123.724 123.022 0.702 RESID 153 (D): HA 4.401 4.401 4.587 -0.186 RESID 153 (D): C 173.776 173.776 177.212 -3.436 RESID 153 (D): CA 51.498 51.498 53.620 -2.123 RESID 153 (D): CB 39.232 39.232 41.992 -2.760 RESID 153 (D): H 8.263 8.263 8.579 -0.316 RESID 154 (S): N 118.520 118.520 123.541 -5.021 RESID 154 (S): HA 3.946 3.946 4.279 -0.333 RESID 154 (S): C 171.147 171.147 174.870 -3.723 RESID 154 (S): CA 57.414 57.414 60.105 -2.691 RESID 154 (S): CB 60.625 60.625 63.028 -2.403 RESID 154 (S): H 8.148 8.148 8.822 -0.674 RESID 155 (N): N 117.858 117.858 118.365 -0.507 RESID 155 (N): HA 4.669 4.669 4.790 -0.121 RESID 155 (N): C 173.214 173.214 175.169 -1.955 RESID 155 (N): CA 50.617 50.617 53.135 -2.518 RESID 155 (N): CB 36.386 36.386 38.883 -2.497 RESID 155 (N): H 8.447 8.447 8.302 0.145 RESID 156 (R): N 120.412 120.412 121.077 -0.665 RESID 156 (R): HA 4.275 4.275 4.345 -0.070 RESID 156 (R): C 173.254 173.254 176.484 -3.230 RESID 156 (R): CA 54.165 54.165 56.679 -2.514 RESID 156 (R): CB 28.513 28.513 30.014 -1.501 RESID 156 (R): H 7.573 7.573 7.498 0.075 RESID 157 (T): N 111.331 111.331 119.865 -8.534 RESID 157 (T): HA 4.299 4.299 4.416 -0.117 RESID 157 (T): C 171.802 171.802 174.581 -2.779 RESID 157 (T): CA 58.545 58.545 62.075 -3.530 RESID 157 (T): CB 66.406 66.406 68.424 -2.018 RESID 157 (T): H 8.074 8.074 8.634 -0.560 RESID 158 (Q): N 121.132 121.132 120.967 0.165 RESID 158 (Q): HA 4.300 4.300 4.379 -0.079 RESID 158 (Q): C 171.791 171.791 175.447 -3.656 RESID 158 (Q): CA 54.040 54.040 55.492 -1.452 RESID 158 (Q): CB 28.518 28.518 29.963 -1.445 RESID 158 (Q): H 7.212 7.212 7.367 -0.155 RESID 159 (S): N 116.035 116.035 115.001 1.034 RESID 159 (S): HA 4.914 4.914 4.888 0.026 RESID 159 (S): C 172.686 172.686 176.216 -3.530 RESID 159 (S): CA 53.828 53.828 57.835 -4.007 RESID 159 (S): CB 63.291 63.291 64.373 -1.082 RESID 159 (S): H 8.675 8.675 8.457 0.218 RESID 160 (L): N 117.232 117.232 123.158 -5.926 RESID 160 (L): HA 3.750 3.750 3.884 -0.134 RESID 160 (L): C 176.536 176.536 178.377 -1.841 RESID 160 (L): CA 55.384 55.384 58.074 -2.690 RESID 160 (L): CB 36.695 36.695 41.213 -4.518 RESID 160 (L): H 8.165 8.165 8.921 -0.756 RESID 161 (K): N 117.371 117.371 119.507 -2.136 RESID 161 (K): HA 3.996 3.996 3.913 0.083 RESID 161 (K): C 177.885 177.885 178.389 -0.504 RESID 161 (K): CA 56.215 56.215 59.498 -3.283 RESID 161 (K): CB 30.046 30.046 32.336 -2.290 RESID 161 (K): H 8.279 8.279 8.222 0.057 RESID 162 (E): N 121.556 121.556 117.442 4.114 RESID 162 (E): HA 3.888 3.888 4.170 -0.282 RESID 162 (E): C 175.783 175.783 178.019 -2.236 RESID 162 (E): CA 56.189 56.189 57.834 -1.645 RESID 162 (E): CB 27.097 27.097 29.172 -2.075 RESID 162 (E): H 7.785 7.785 7.686 0.099 RESID 163 (L): N 118.309 118.309 116.811 1.498 RESID 163 (L): HA 4.077 4.077 4.439 -0.362 RESID 163 (L): C 174.035 174.035 177.520 -3.485 RESID 163 (L): CA 52.855 52.855 54.744 -1.889 RESID 163 (L): CB 39.739 39.739 42.380 -2.641 RESID 163 (L): H 7.761 7.761 7.360 0.401 RESID 164 (G): N 105.113 105.113 106.195 -1.082 RESID 164 (G): C 171.419 171.419 174.113 -2.694 RESID 164 (G): CA 42.400 42.400 45.072 -2.671 RESID 164 (G): H 7.541 7.541 7.524 0.017 RESID 165 (L): N 119.694 119.694 121.054 -1.360 RESID 165 (L): HA 4.099 4.099 4.850 -0.751 RESID 165 (L): C 173.046 173.046 176.273 -3.227 RESID 165 (L): CA 53.143 53.143 54.971 -1.828 RESID 165 (L): CB 39.851 39.851 42.581 -2.730 RESID 165 (L): H 7.092 7.092 7.486 -0.394 RESID 166 (K): N 120.238 120.238 119.162 1.076 RESID 166 (K): HA 4.479 4.479 4.778 -0.299 RESID 166 (K): C 172.130 172.130 176.643 -4.513 RESID 166 (K): CA 51.673 51.673 54.857 -3.184 RESID 166 (K): CB 32.767 32.767 34.891 -2.124 RESID 166 (K): H 8.762 8.762 9.123 -0.361 RESID 167 (T): N 112.584 112.584 113.232 -0.648 RESID 167 (T): HA 4.099 4.099 4.340 -0.241 RESID 167 (T): C 171.075 171.075 174.685 -3.610 RESID 167 (T): CA 61.596 61.596 64.069 -2.473 RESID 167 (T): CB 66.846 66.846 68.566 -1.720 RESID 167 (T): H 8.193 8.193 8.679 -0.486 RESID 168 (D): N 120.502 120.502 118.161 2.341 RESID 168 (D): HA 4.449 4.449 4.740 -0.291 RESID 168 (D): C 172.811 172.811 174.834 -2.023 RESID 168 (D): CA 53.643 53.643 53.488 0.155 RESID 168 (D): CB 36.760 36.760 41.546 -4.786 RESID 168 (D): H 8.875 8.875 8.207 0.668 RESID 169 (D): N 121.364 121.364 120.561 0.803 RESID 169 (D): HA 4.816 4.816 4.963 -0.147 RESID 169 (D): C 171.282 171.282 174.730 -3.448 RESID 169 (D): CA 52.436 52.436 54.194 -1.758 RESID 169 (D): CB 40.506 40.506 42.979 -2.473 RESID 169 (D): H 7.871 7.871 7.907 -0.036 RESID 170 (L): N 121.018 121.018 122.700 -1.682 RESID 170 (L): HA 5.205 5.205 5.303 -0.098 RESID 170 (L): C 173.496 173.496 175.123 -1.627 RESID 170 (L): CA 50.766 50.766 53.965 -3.199 RESID 170 (L): CB 42.906 42.906 44.767 -1.861 RESID 170 (L): H 8.097 8.097 8.551 -0.454 RESID 171 (L): N 124.862 124.862 124.639 0.223 RESID 171 (L): HA 5.173 5.173 4.967 0.206 RESID 171 (L): C 172.309 172.309 175.364 -3.055 RESID 171 (L): CA 50.683 50.683 52.840 -2.157 RESID 171 (L): CB 42.003 42.003 44.727 -2.724 RESID 171 (L): H 8.832 8.832 9.087 -0.255 RESID 172 (L): N 120.993 120.993 121.881 -0.888 RESID 172 (L): HA 5.442 5.442 5.405 0.037 RESID 172 (L): C 173.470 173.470 176.194 -2.724 RESID 172 (L): CA 50.643 50.643 53.469 -2.826 RESID 172 (L): CB 42.887 42.887 45.130 -2.243 RESID 172 (L): H 8.749 8.749 8.633 0.116 RESID 173 (I): N 122.853 122.853 122.377 0.476 RESID 173 (I): HA 4.767 4.767 5.040 -0.273 RESID 173 (I): C 172.167 172.167 175.326 -3.159 RESID 173 (I): CA 58.772 58.772 59.436 -0.664 RESID 173 (I): CB 37.255 37.255 37.631 -0.376 RESID 173 (I): H 8.995 8.995 8.804 0.191 RESID 174 (R): N 123.857 123.857 126.562 -2.705 RESID 174 (R): HA 4.677 4.677 4.821 -0.144 RESID 174 (R): C 172.976 172.976 175.470 -2.494 RESID 174 (R): CA 51.432 51.432 53.362 -1.930 RESID 174 (R): CB 32.071 32.071 35.229 -3.158 RESID 174 (R): H 8.719 8.719 9.487 -0.768 RESID 175 (G): N 107.316 107.316 107.667 -0.351 RESID 175 (G): C 171.907 171.907 173.402 -1.495 RESID 175 (G): CA 42.856 42.856 43.944 -1.088 RESID 175 (G): H 8.819 8.819 8.523 0.296 RESID 176 (K): N 123.236 123.236 123.015 0.221 RESID 176 (K): HA 4.186 4.186 4.310 -0.124 RESID 176 (K): C 174.264 174.264 177.261 -2.997 RESID 176 (K): CA 54.457 54.457 55.817 -1.360 RESID 176 (K): CB 30.881 30.881 33.031 -2.150 RESID 176 (K): H 7.892 7.892 8.235 -0.343 RESID 177 (I): N 123.107 123.107 125.180 -2.073 RESID 177 (I): HA 4.125 4.125 4.161 -0.036 RESID 177 (I): C 173.624 173.624 176.066 -2.442 RESID 177 (I): CA 58.457 58.457 62.555 -4.098 RESID 177 (I): CB 35.974 35.974 38.033 -2.059 RESID 177 (I): H 8.336 8.336 8.367 -0.031 RESID 178 (S): N 119.794 119.794 123.389 -3.595 RESID 178 (S): HA 4.412 4.412 4.652 -0.240 RESID 178 (S): C 171.390 171.390 173.708 -2.318 RESID 178 (S): CA 55.133 55.133 57.763 -2.630 RESID 178 (S): CB 61.209 61.209 65.300 -4.091 RESID 178 (S): H 8.321 8.321 8.198 0.123 RESID 179 (N): N 121.785 121.785 118.559 3.226 RESID 179 (N): HA 4.739 4.739 4.856 -0.117 RESID 179 (N): C 171.591 171.591 174.236 -2.645 RESID 179 (N): CA 50.627 50.627 53.633 -3.006 RESID 179 (N): CB 36.475 36.475 38.658 -2.183 RESID 179 (N): H 8.434 8.434 8.821 -0.387 N HA C CA CB H RESID 97 (E): 2.618 -0.970 -2.293 -1.264 -5.369 0.562 RESID 98 (G): -0.343 ----- -3.036 -2.594 ----- 0.052 RESID 99 (R): -1.260 -0.110 -2.205 -3.527 -2.724 -0.074 RESID 100 (H): 3.785 -0.162 -3.169 -2.612 -3.171 0.618 RESID 101 (M): 0.508 -0.246 -3.669 -2.514 -3.344 -0.028 RESID 102 (D): -0.696 0.214 -2.235 -3.703 -2.169 -0.006 RESID 103 (L): -5.110 0.136 -2.933 -3.155 -1.339 0.412 RESID 104 (T): -3.075 0.014 -3.773 -2.642 -2.200 -0.115 RESID 105 (I): -1.506 0.399 -2.580 -3.095 -1.766 0.507 RESID 106 (S): 0.016 0.023 -2.236 -3.605 -3.494 -0.203 RESID 107 (N): -1.224 0.135 -2.676 -3.345 -2.685 -0.154 RESID 108 (E): -1.500 -0.180 -1.981 -2.624 -2.087 0.239 RESID 109 (L): -0.840 -0.087 -1.998 -2.304 -4.957 0.487 RESID 110 (T): -2.826 -0.039 -2.355 -3.698 -3.031 -0.669 RESID 111 (G): -0.108 ----- -2.760 -2.256 ----- 0.017 RESID 112 (E): -0.609 -0.280 -3.611 -1.969 -1.310 -0.215 RESID 113 (I): -0.050 0.252 -3.867 -2.201 -0.640 -0.206 RESID 114 (Y): 0.721 0.087 -4.789 -4.025 -1.757 0.305 RESID 115 (G): 2.075 ----- -3.660 -2.927 ----- -0.241 RESID 116 (P): ----- 0.140 -2.371 -3.094 -0.254 ----- RESID 117 (I): 2.797 -0.171 -4.065 -2.596 -2.673 1.079 RESID 118 (E): -0.958 0.700 -2.151 -3.688 -1.358 -0.321 RESID 119 (V): -0.612 0.102 -2.186 -3.429 -2.706 0.426 RESID 120 (S): 0.159 -1.033 -2.777 -0.659 -3.930 -0.330 RESID 121 (E): -1.049 -0.042 -5.297 -3.570 -2.841 -0.338 RESID 122 (D): -3.674 -0.096 -2.535 -2.293 -2.673 0.127 RESID 123 (M): 2.022 -0.401 -2.520 -2.094 -2.225 -0.032 RESID 124 (A): 1.085 -0.422 -0.172 -2.115 -3.227 0.355 RESID 125 (L): 2.337 -0.211 -2.541 -2.633 -5.097 -0.426 RESID 126 (T): -1.288 -0.251 -1.608 -3.404 -2.704 -0.762 RESID 127 (D): -0.887 0.021 -2.239 -2.542 -2.668 -0.387 RESID 128 (L): 2.347 0.062 -2.526 -2.516 -3.999 -0.384 RESID 129 (I): 0.554 -0.311 -2.915 -3.827 -4.126 0.065 RESID 130 (A): -1.822 0.243 -1.373 -2.542 -3.220 -0.333 RESID 131 (L): 2.297 0.108 -2.558 -2.149 -3.034 -0.474 RESID 132 (L): -0.219 -0.156 -1.070 -2.901 -3.216 0.211 RESID 133 (Q): 3.124 0.203 -3.593 -2.814 -1.711 0.386 RESID 134 (A): -0.235 -0.032 -1.566 -2.102 -2.499 -0.029 RESID 135 (D): -4.234 0.133 -1.948 -2.526 -1.944 -0.288 RESID 136 (C): -2.659 -0.258 -3.643 -4.503 -2.652 0.083 RESID 137 (G): -1.389 ----- -2.179 -2.173 ----- 0.208 RESID 138 (F): -0.303 0.275 -2.759 -3.386 -2.224 -0.478 RESID 139 (D): 7.732 -0.253 -2.173 -3.095 -3.815 3.120 RESID 140 (K): 0.165 -0.031 -2.801 -2.491 -1.642 0.259 RESID 141 (T): 2.453 -0.192 -3.076 -2.469 -2.872 0.196 RESID 142 (K): -0.026 -0.039 -2.150 -3.056 -1.501 -0.504 RESID 143 (H): 4.492 0.429 -2.440 -4.240 0.107 -0.187 RESID 144 (D): -0.817 -0.142 -3.045 -2.458 -0.903 0.001 RESID 145 (L): 0.023 -0.017 -3.014 -3.550 -2.765 0.177 RESID 146 (Y): 1.500 -0.474 -1.597 -2.049 -2.605 0.450 RESID 147 (Y): -2.469 0.033 -2.365 -3.205 -4.498 -0.406 RESID 148 (N): 0.185 -0.122 -3.101 -1.712 -3.898 0.191 RESID 149 (M): 4.740 0.124 -2.229 -3.868 -1.419 0.095 RESID 150 (D): 0.513 -0.164 -2.936 -1.892 -3.419 0.241 RESID 151 (I): 1.209 -0.388 -1.958 -2.051 -1.891 -0.042 RESID 152 (L): 1.268 0.008 -3.846 -3.437 -3.192 0.428 RESID 153 (D): 0.702 -0.186 -3.436 -2.123 -2.760 -0.316 RESID 154 (S): -5.021 -0.333 -3.723 -2.691 -2.403 -0.674 RESID 155 (N): -0.507 -0.121 -1.955 -2.518 -2.497 0.145 RESID 156 (R): -0.665 -0.070 -3.230 -2.514 -1.501 0.075 RESID 157 (T): -8.534 -0.117 -2.779 -3.530 -2.018 -0.560 RESID 158 (Q): 0.165 -0.079 -3.656 -1.452 -1.445 -0.155 RESID 159 (S): 1.034 0.026 -3.530 -4.007 -1.082 0.218 RESID 160 (L): -5.926 -0.134 -1.841 -2.690 -4.518 -0.756 RESID 161 (K): -2.136 0.083 -0.504 -3.283 -2.290 0.057 RESID 162 (E): 4.114 -0.282 -2.236 -1.645 -2.075 0.099 RESID 163 (L): 1.498 -0.362 -3.485 -1.889 -2.641 0.401 RESID 164 (G): -1.082 ----- -2.694 -2.671 ----- 0.017 RESID 165 (L): -1.360 -0.751 -3.227 -1.828 -2.730 -0.394 RESID 166 (K): 1.076 -0.299 -4.513 -3.184 -2.124 -0.361 RESID 167 (T): -0.648 -0.241 -3.610 -2.473 -1.720 -0.486 RESID 168 (D): 2.341 -0.291 -2.023 0.155 -4.786 0.668 RESID 169 (D): 0.803 -0.147 -3.448 -1.758 -2.473 -0.036 RESID 170 (L): -1.682 -0.098 -1.627 -3.199 -1.861 -0.454 RESID 171 (L): 0.223 0.206 -3.055 -2.157 -2.724 -0.255 RESID 172 (L): -0.888 0.037 -2.724 -2.826 -2.243 0.116 RESID 173 (I): 0.476 -0.273 -3.159 -0.664 -0.376 0.191 RESID 174 (R): -2.705 -0.144 -2.494 -1.930 -3.158 -0.768 RESID 175 (G): -0.351 ----- -1.495 -1.088 ----- 0.296 RESID 176 (K): 0.221 -0.124 -2.997 -1.360 -2.150 -0.343 RESID 177 (I): -2.073 -0.036 -2.442 -4.098 -2.059 -0.031 RESID 178 (S): -3.595 -0.240 -2.318 -2.630 -4.091 0.123 RESID 179 (N): 3.226 -0.117 -2.645 -3.006 -2.183 -0.387 DATA CS_STAT_INFO N RMS: 2.459 ppm Count: 83 Average Difference: 0.175 +/- 2.468 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 90 Average Difference: 0.084 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 2.823 ppm Count: 84 Average Difference: 2.690 +/- 0.863 ppm DATA CS_STAT_INFO CA RMS: 2.786 ppm Count: 84 Average Difference: 2.656 +/- 0.848 ppm DATA CS_STAT_INFO CB RMS: 2.771 ppm Count: 78 Average Difference: 2.541 +/- 1.110 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 83 Average Difference: 0.002 +/- 0.504 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 121.824 1.545 RESID 96 (I): HA 4.028 4.028 4.382 -0.354 RESID 96 (I): C 173.090 173.090 175.120 -2.030 RESID 96 (I): CA 58.179 58.179 60.795 -2.616 RESID 96 (I): CB 35.986 35.986 40.035 -4.049 RESID 96 (I): H 7.966 7.966 8.352 -0.386 RESID 97 (E): N 125.407 125.407 123.857 1.550 RESID 97 (E): HA 4.223 4.223 4.635 -0.412 RESID 97 (E): C 173.962 173.962 176.569 -2.607 RESID 97 (E): CA 53.771 53.771 56.077 -2.306 RESID 97 (E): CB 27.694 27.694 31.447 -3.753 RESID 97 (E): H 8.445 8.445 8.586 -0.141 RESID 98 (G): N 110.529 110.529 109.803 0.726 RESID 98 (G): C 171.069 171.069 174.790 -3.721 RESID 98 (G): CA 42.322 42.322 45.281 -2.959 RESID 98 (G): H 8.333 8.333 8.710 -0.377 RESID 99 (R): N 120.647 120.647 117.712 2.935 RESID 99 (R): HA 4.193 4.193 4.341 -0.148 RESID 99 (R): C 173.490 173.490 175.140 -1.650 RESID 99 (R): CA 53.749 53.749 56.229 -2.480 RESID 99 (R): CB 27.949 27.949 29.604 -1.655 RESID 99 (R): H 8.388 8.388 8.028 0.360 RESID 100 (H): N 120.797 120.797 118.739 2.058 RESID 100 (H): HA 5.215 5.215 5.526 -0.311 RESID 100 (H): C 170.919 170.919 173.613 -2.694 RESID 100 (H): CA 51.853 51.853 54.477 -2.624 RESID 100 (H): CB 28.876 28.876 33.541 -4.665 RESID 100 (H): H 8.427 8.427 7.547 0.880 RESID 101 (M): N 118.999 118.999 119.305 -0.306 RESID 101 (M): HA 4.600 4.600 4.831 -0.231 RESID 101 (M): C 170.000 170.000 173.555 -3.555 RESID 101 (M): CA 51.785 51.785 54.324 -2.539 RESID 101 (M): CB 33.540 33.540 36.760 -3.220 RESID 101 (M): H 9.123 9.123 9.077 0.046 RESID 102 (D): N 122.054 122.054 122.578 -0.524 RESID 102 (D): HA 5.491 5.491 5.412 0.079 RESID 102 (D): C 173.413 173.413 175.557 -2.144 RESID 102 (D): CA 50.320 50.320 53.686 -3.366 RESID 102 (D): CB 39.722 39.722 42.036 -2.314 RESID 102 (D): H 8.469 8.469 8.488 -0.019 RESID 103 (L): N 122.521 122.521 126.839 -4.318 RESID 103 (L): HA 5.046 5.046 4.880 0.166 RESID 103 (L): C 173.374 173.374 176.584 -3.210 RESID 103 (L): CA 50.607 50.607 53.669 -3.062 RESID 103 (L): CB 43.482 43.482 44.575 -1.093 RESID 103 (L): H 8.906 8.906 8.801 0.105 RESID 104 (T): N 118.388 118.388 120.941 -2.553 RESID 104 (T): HA 4.742 4.742 4.768 -0.026 RESID 104 (T): C 169.447 169.447 173.469 -4.022 RESID 104 (T): CA 59.633 59.633 62.241 -2.608 RESID 104 (T): CB 67.582 67.582 69.960 -2.378 RESID 104 (T): H 8.252 8.252 8.587 -0.335 RESID 105 (I): N 125.507 125.507 125.622 -0.115 RESID 105 (I): HA 5.101 5.101 4.957 0.144 RESID 105 (I): C 172.181 172.181 174.924 -2.743 RESID 105 (I): CA 55.943 55.943 58.989 -3.046 RESID 105 (I): CB 37.062 37.062 39.859 -2.797 RESID 105 (I): H 8.899 8.899 8.255 0.644 RESID 106 (S): N 121.089 121.089 120.104 0.985 RESID 106 (S): HA 5.069 5.069 5.122 -0.053 RESID 106 (S): C 170.721 170.721 172.756 -2.035 RESID 106 (S): CA 52.959 52.959 56.841 -3.882 RESID 106 (S): CB 61.679 61.679 65.925 -4.246 RESID 106 (S): H 9.002 9.002 9.133 -0.131 RESID 107 (N): N 125.868 125.868 125.195 0.673 RESID 107 (N): HA 4.979 4.979 4.868 0.111 RESID 107 (N): C 172.989 172.989 175.723 -2.734 RESID 107 (N): CA 49.736 49.736 53.031 -3.295 RESID 107 (N): CB 36.444 36.444 39.623 -3.179 RESID 107 (N): H 8.925 8.925 9.120 -0.195 RESID 108 (E): N 125.394 125.394 126.700 -1.306 RESID 108 (E): HA 4.056 4.056 4.183 -0.127 RESID 108 (E): C 175.116 175.116 177.173 -2.057 RESID 108 (E): CA 55.648 55.648 58.138 -2.490 RESID 108 (E): CB 27.700 27.700 29.725 -2.025 RESID 108 (E): H 8.812 8.812 8.659 0.153 RESID 109 (L): N 118.962 118.962 117.670 1.292 RESID 109 (L): HA 4.237 4.237 4.256 -0.019 RESID 109 (L): C 176.749 176.749 178.518 -1.769 RESID 109 (L): CA 54.582 54.582 56.715 -2.133 RESID 109 (L): CB 37.973 37.973 42.717 -4.744 RESID 109 (L): H 8.451 8.451 7.601 0.850 RESID 110 (T): N 106.273 106.273 106.869 -0.596 RESID 110 (T): HA 4.347 4.347 4.438 -0.091 RESID 110 (T): C 173.847 173.847 175.989 -2.142 RESID 110 (T): CA 58.381 58.381 61.814 -3.433 RESID 110 (T): CB 67.866 67.866 70.847 -2.981 RESID 110 (T): H 7.277 7.277 7.751 -0.474 RESID 111 (G): N 111.840 111.840 111.514 0.326 RESID 111 (G): C 171.299 171.299 174.827 -3.528 RESID 111 (G): CA 42.965 42.965 45.194 -2.229 RESID 111 (G): H 8.277 8.277 8.007 0.270 RESID 112 (E): N 119.781 119.781 120.717 -0.936 RESID 112 (E): HA 4.164 4.164 4.413 -0.249 RESID 112 (E): C 171.995 171.995 175.717 -3.722 RESID 112 (E): CA 53.639 53.639 56.620 -2.981 RESID 112 (E): CB 29.521 29.521 30.693 -1.172 RESID 112 (E): H 7.529 7.529 7.830 -0.301 RESID 113 (I): N 122.444 122.444 121.934 0.510 RESID 113 (I): HA 4.703 4.703 4.377 0.326 RESID 113 (I): C 172.266 172.266 176.262 -3.996 RESID 113 (I): CA 56.970 56.970 59.053 -2.083 RESID 113 (I): CB 37.026 37.026 37.917 -0.891 RESID 113 (I): H 8.171 8.171 8.421 -0.250 RESID 114 (Y): N 128.112 128.112 126.282 1.830 RESID 114 (Y): HA 4.770 4.770 4.792 -0.022 RESID 114 (Y): C 171.658 171.658 176.521 -4.863 RESID 114 (Y): CA 53.773 53.773 56.389 -2.616 RESID 114 (Y): CB 38.812 38.812 41.007 -2.195 RESID 114 (Y): H 9.437 9.437 9.138 0.299 RESID 115 (G): N 110.310 110.310 108.429 1.881 RESID 115 (G): C 168.928 168.928 172.622 -3.694 RESID 115 (G): CA 40.748 40.748 43.771 -3.023 RESID 115 (G): H 8.382 8.382 8.709 -0.327 RESID 116 (P): HA 4.636 4.636 4.512 0.124 RESID 116 (P): C 173.928 173.928 176.256 -2.328 RESID 116 (P): CA 59.684 59.684 62.747 -3.063 RESID 116 (P): CB 31.606 31.606 31.884 -0.278 RESID 117 (I): N 123.634 123.634 120.517 3.117 RESID 117 (I): HA 4.341 4.341 4.539 -0.198 RESID 117 (I): C 171.195 171.195 175.223 -4.028 RESID 117 (I): CA 57.024 57.024 59.471 -2.447 RESID 117 (I): CB 37.275 37.275 40.429 -3.154 RESID 117 (I): H 9.534 9.534 8.758 0.776 RESID 118 (E): N 125.901 125.901 126.842 -0.941 RESID 118 (E): HA 5.016 5.016 4.331 0.685 RESID 118 (E): C 173.573 173.573 175.708 -2.135 RESID 118 (E): CA 52.809 52.809 56.396 -3.587 RESID 118 (E): CB 27.887 27.887 29.775 -1.888 RESID 118 (E): H 8.296 8.296 8.643 -0.347 RESID 119 (V): N 119.239 119.239 119.737 -0.498 RESID 119 (V): HA 4.615 4.615 4.539 0.076 RESID 119 (V): C 172.108 172.108 174.176 -2.068 RESID 119 (V): CA 55.743 55.743 59.391 -3.648 RESID 119 (V): CB 32.959 32.959 36.032 -3.073 RESID 119 (V): H 8.979 8.979 8.744 0.235 RESID 120 (S): N 114.845 114.845 115.468 -0.623 RESID 120 (S): HA 4.383 4.383 5.234 -0.851 RESID 120 (S): C 173.572 173.572 176.072 -2.500 RESID 120 (S): CA 54.569 54.569 56.807 -2.238 RESID 120 (S): CB 61.278 61.278 65.967 -4.689 RESID 120 (S): H 8.171 8.171 8.691 -0.520 RESID 121 (E): N 124.493 124.493 122.911 1.582 RESID 121 (E): HA 4.033 4.033 4.020 0.013 RESID 121 (E): C 171.865 171.865 176.673 -4.808 RESID 121 (E): CA 55.546 55.546 59.260 -3.714 RESID 121 (E): CB 26.688 26.688 29.616 -2.928 RESID 121 (E): H 8.474 8.474 8.846 -0.372 RESID 122 (D): N 114.875 114.875 116.040 -1.165 RESID 122 (D): HA 4.643 4.643 4.549 0.094 RESID 122 (D): C 172.956 172.956 176.355 -3.399 RESID 122 (D): CA 51.240 51.240 53.097 -1.857 RESID 122 (D): CB 38.661 38.661 40.202 -1.540 RESID 122 (D): H 7.755 7.755 8.278 -0.523 RESID 123 (M): N 122.256 122.256 121.383 0.873 RESID 123 (M): HA 3.990 3.990 4.277 -0.287 RESID 123 (M): C 172.097 172.097 174.726 -2.629 RESID 123 (M): CA 53.909 53.909 56.598 -2.689 RESID 123 (M): CB 31.724 31.724 33.850 -2.127 RESID 123 (M): H 7.401 7.401 7.454 -0.053 RESID 124 (A): N 127.989 127.989 126.815 1.174 RESID 124 (A): HA 4.185 4.185 4.561 -0.376 RESID 124 (A): C 177.582 177.582 177.706 -0.124 RESID 124 (A): CA 49.111 49.111 51.276 -2.164 RESID 124 (A): CB 16.897 16.897 20.183 -3.286 RESID 124 (A): H 8.852 8.852 8.416 0.436 RESID 125 (L): N 124.744 124.744 122.555 2.189 RESID 125 (L): HA 3.810 3.810 4.068 -0.258 RESID 125 (L): C 175.807 175.807 178.243 -2.436 RESID 125 (L): CA 55.705 55.705 58.437 -2.732 RESID 125 (L): CB 37.002 37.002 42.021 -5.019 RESID 125 (L): H 8.624 8.624 9.046 -0.422 RESID 126 (T): N 107.639 107.639 109.186 -1.547 RESID 126 (T): HA 3.747 3.747 4.042 -0.295 RESID 126 (T): C 174.479 174.479 176.292 -1.813 RESID 126 (T): CA 62.482 62.482 66.015 -3.533 RESID 126 (T): CB 65.431 65.431 67.835 -2.404 RESID 126 (T): H 7.704 7.704 8.539 -0.835 RESID 127 (D): N 121.897 121.897 122.790 -0.893 RESID 127 (D): HA 4.600 4.600 4.539 0.061 RESID 127 (D): C 175.970 175.970 178.126 -2.156 RESID 127 (D): CA 54.281 54.281 56.733 -2.452 RESID 127 (D): CB 37.779 37.779 40.232 -2.453 RESID 127 (D): H 7.020 7.020 7.520 -0.500 RESID 128 (L): N 125.095 125.095 122.516 2.579 RESID 128 (L): HA 4.093 4.093 4.047 0.046 RESID 128 (L): C 175.625 175.625 178.293 -2.668 RESID 128 (L): CA 55.275 55.275 57.815 -2.540 RESID 128 (L): CB 37.801 37.801 41.915 -4.114 RESID 128 (L): H 7.775 7.775 8.041 -0.266 RESID 129 (I): N 119.087 119.087 118.301 0.786 RESID 129 (I): HA 3.171 3.171 3.639 -0.468 RESID 129 (I): C 174.699 174.699 177.374 -2.675 RESID 129 (I): CA 61.600 61.600 64.975 -3.375 RESID 129 (I): CB 33.160 33.160 37.526 -4.366 RESID 129 (I): H 8.506 8.506 8.626 -0.120 RESID 130 (A): N 121.150 121.150 123.022 -1.872 RESID 130 (A): HA 4.229 4.229 4.016 0.213 RESID 130 (A): C 178.076 178.076 179.440 -1.364 RESID 130 (A): CA 52.675 52.675 55.215 -2.540 RESID 130 (A): CB 15.091 15.091 18.391 -3.300 RESID 130 (A): H 7.414 7.414 7.900 -0.486 RESID 131 (L): N 122.122 122.122 119.787 2.335 RESID 131 (L): HA 4.133 4.133 4.124 0.009 RESID 131 (L): C 175.953 175.953 178.412 -2.459 RESID 131 (L): CA 55.738 55.738 57.533 -1.795 RESID 131 (L): CB 39.175 39.175 41.928 -2.753 RESID 131 (L): H 7.411 7.411 7.693 -0.282 RESID 132 (L): N 118.373 118.373 119.040 -0.667 RESID 132 (L): HA 3.720 3.720 3.918 -0.198 RESID 132 (L): C 178.439 178.439 179.750 -1.311 RESID 132 (L): CA 54.750 54.750 57.764 -3.014 RESID 132 (L): CB 37.945 37.945 41.084 -3.139 RESID 132 (L): H 8.393 8.393 8.224 0.169 RESID 133 (Q): N 121.342 121.342 118.565 2.777 RESID 133 (Q): HA 4.671 4.671 4.285 0.386 RESID 133 (Q): C 174.767 174.767 178.524 -3.757 RESID 133 (Q): CA 55.942 55.942 58.989 -3.047 RESID 133 (Q): CB 26.894 26.894 28.549 -1.655 RESID 133 (Q): H 8.879 8.879 8.595 0.284 RESID 134 (A): N 121.096 121.096 121.253 -0.157 RESID 134 (A): HA 4.157 4.157 4.183 -0.026 RESID 134 (A): C 177.346 177.346 178.580 -1.234 RESID 134 (A): CA 52.093 52.093 54.055 -1.962 RESID 134 (A): CB 16.159 16.159 18.602 -2.443 RESID 134 (A): H 7.446 7.446 7.397 0.049 RESID 135 (D): N 114.176 114.176 118.294 -4.118 RESID 135 (D): HA 4.781 4.781 4.695 0.086 RESID 135 (D): C 175.627 175.627 177.820 -2.193 RESID 135 (D): CA 53.144 53.144 56.154 -3.010 RESID 135 (D): CB 40.130 40.130 42.218 -2.088 RESID 135 (D): H 8.422 8.422 8.587 -0.165 RESID 136 (C): N 114.632 114.632 116.523 -1.891 RESID 136 (C): HA 4.115 4.115 4.020 0.095 RESID 136 (C): C 171.829 171.829 175.753 -3.924 RESID 136 (C): CA 54.206 54.206 59.008 -4.802 RESID 136 (C): CB 26.851 26.851 27.491 -0.640 RESID 136 (C): H 7.675 7.675 7.523 0.152 RESID 137 (G): N 106.852 106.852 107.696 -0.844 RESID 137 (G): C 171.901 171.901 174.182 -2.281 RESID 137 (G): CA 43.718 43.718 45.757 -2.038 RESID 137 (G): H 7.829 7.829 7.713 0.116 RESID 138 (F): N 120.603 120.603 121.940 -1.337 RESID 138 (F): HA 4.484 4.484 4.567 -0.083 RESID 138 (F): C 171.363 171.363 174.586 -3.223 RESID 138 (F): CA 55.646 55.646 57.099 -1.453 RESID 138 (F): CB 38.335 38.335 39.321 -0.986 RESID 138 (F): H 7.339 7.339 7.946 -0.607 RESID 139 (D): N 133.493 133.493 128.595 4.898 RESID 139 (D): HA 4.649 4.649 4.508 0.141 RESID 139 (D): C 173.524 173.524 176.252 -2.728 RESID 139 (D): CA 49.009 49.009 52.318 -3.309 RESID 139 (D): CB 39.445 39.445 41.251 -1.806 RESID 139 (D): H 10.624 10.624 8.111 2.513 RESID 140 (K): N 124.540 124.540 126.095 -1.555 RESID 140 (K): HA 3.972 3.972 3.541 0.431 RESID 140 (K): C 174.182 174.182 177.708 -3.526 RESID 140 (K): CA 55.738 55.738 57.897 -2.159 RESID 140 (K): CB 29.829 29.829 31.617 -1.788 RESID 140 (K): H 8.858 8.858 8.108 0.750 RESID 141 (T): N 109.766 109.766 114.180 -4.414 RESID 141 (T): HA 4.200 4.200 4.182 0.018 RESID 141 (T): C 172.694 172.694 174.918 -2.224 RESID 141 (T): CA 60.690 60.690 64.968 -4.277 RESID 141 (T): CB 66.700 66.700 68.595 -1.895 RESID 141 (T): H 8.477 8.477 8.259 0.218 RESID 142 (K): N 118.834 118.834 118.180 0.654 RESID 142 (K): HA 4.293 4.293 4.304 -0.011 RESID 142 (K): C 173.009 173.009 176.221 -3.212 RESID 142 (K): CA 53.557 53.557 56.901 -3.344 RESID 142 (K): CB 33.173 33.173 33.823 -0.650 RESID 142 (K): H 7.078 7.078 7.378 -0.300 RESID 143 (H): N 121.743 121.743 116.551 5.192 RESID 143 (H): HA 5.411 5.411 5.094 0.317 RESID 143 (H): C 170.614 170.614 173.653 -3.039 RESID 143 (H): CA 51.177 51.177 54.875 -3.698 RESID 143 (H): CB 33.980 33.980 33.988 -0.008 RESID 143 (H): H 8.044 8.044 8.045 -0.001 RESID 144 (D): N 118.538 118.538 119.582 -1.044 RESID 144 (D): HA 5.194 5.194 5.387 -0.193 RESID 144 (D): C 171.326 171.326 174.515 -3.189 RESID 144 (D): CA 50.729 50.729 53.327 -2.598 RESID 144 (D): CB 44.169 44.169 45.465 -1.296 RESID 144 (D): H 9.037 9.037 9.315 -0.278 RESID 145 (L): N 123.222 123.222 124.019 -0.797 RESID 145 (L): HA 5.195 5.195 4.961 0.234 RESID 145 (L): C 172.097 172.097 174.884 -2.787 RESID 145 (L): CA 50.489 50.489 54.014 -3.525 RESID 145 (L): CB 42.073 42.073 44.021 -1.948 RESID 145 (L): H 9.211 9.211 8.990 0.221 RESID 146 (Y): N 124.523 124.523 126.309 -1.786 RESID 146 (Y): HA 5.125 5.125 5.601 -0.476 RESID 146 (Y): C 172.960 172.960 174.540 -1.580 RESID 146 (Y): CA 54.224 54.224 56.302 -2.078 RESID 146 (Y): CB 39.521 39.521 42.088 -2.567 RESID 146 (Y): H 9.729 9.729 9.301 0.428 RESID 147 (Y): N 120.278 120.278 124.081 -3.803 RESID 147 (Y): HA 4.981 4.981 4.903 0.078 RESID 147 (Y): C 172.603 172.603 174.956 -2.353 RESID 147 (Y): CA 53.023 53.023 56.499 -3.476 RESID 147 (Y): CB 37.861 37.861 42.333 -4.472 RESID 147 (Y): H 8.847 8.847 9.251 -0.404 RESID 148 (N): N 127.571 127.571 127.413 0.158 RESID 148 (N): HA 3.931 3.931 4.068 -0.137 RESID 148 (N): C 171.666 171.666 174.902 -3.236 RESID 148 (N): CA 52.146 52.146 53.637 -1.491 RESID 148 (N): CB 33.744 33.744 37.773 -4.029 RESID 148 (N): H 9.240 9.240 9.133 0.107 RESID 149 (M): N 114.800 114.800 110.394 4.406 RESID 149 (M): HA 4.332 4.332 4.181 0.151 RESID 149 (M): C 172.569 172.569 174.903 -2.334 RESID 149 (M): CA 53.375 53.375 56.950 -3.575 RESID 149 (M): CB 29.579 29.579 31.035 -1.456 RESID 149 (M): H 8.435 8.435 8.414 0.021 RESID 150 (D): N 120.771 120.771 118.853 1.918 RESID 150 (D): HA 4.901 4.901 4.879 0.022 RESID 150 (D): C 171.523 171.523 173.896 -2.373 RESID 150 (D): CA 50.774 50.774 52.035 -1.261 RESID 150 (D): CB 40.618 40.618 44.416 -3.797 RESID 150 (D): H 8.049 8.049 7.835 0.214 RESID 151 (I): N 122.426 122.426 120.802 1.624 RESID 151 (I): HA 3.432 3.432 3.793 -0.361 RESID 151 (I): C 173.911 173.911 175.873 -1.962 RESID 151 (I): CA 58.923 58.923 60.977 -2.054 RESID 151 (I): CB 36.323 36.323 38.262 -1.939 RESID 151 (I): H 8.167 8.167 8.151 0.016 RESID 152 (L): N 130.060 130.060 129.734 0.326 RESID 152 (L): HA 4.347 4.347 4.343 0.004 RESID 152 (L): C 171.941 171.941 175.793 -3.852 RESID 152 (L): CA 50.434 50.434 53.769 -3.335 RESID 152 (L): CB 39.131 39.131 41.609 -2.478 RESID 152 (L): H 8.879 8.879 8.817 0.062 RESID 153 (D): N 123.724 123.724 124.652 -0.928 RESID 153 (D): HA 4.401 4.401 4.544 -0.143 RESID 153 (D): C 173.776 173.776 177.123 -3.347 RESID 153 (D): CA 51.498 51.498 54.036 -2.538 RESID 153 (D): CB 39.232 39.232 41.895 -2.663 RESID 153 (D): H 8.263 8.263 8.388 -0.125 RESID 154 (S): N 118.520 118.520 122.570 -4.050 RESID 154 (S): HA 3.946 3.946 4.256 -0.310 RESID 154 (S): C 171.147 171.147 174.997 -3.850 RESID 154 (S): CA 57.414 57.414 60.127 -2.713 RESID 154 (S): CB 60.625 60.625 62.935 -2.310 RESID 154 (S): H 8.148 8.148 8.858 -0.710 RESID 155 (N): N 117.858 117.858 118.811 -0.953 RESID 155 (N): HA 4.669 4.669 4.652 0.017 RESID 155 (N): C 173.214 173.214 175.434 -2.220 RESID 155 (N): CA 50.617 50.617 53.510 -2.893 RESID 155 (N): CB 36.386 36.386 39.374 -2.988 RESID 155 (N): H 8.447 8.447 8.369 0.078 RESID 156 (R): N 120.412 120.412 119.700 0.712 RESID 156 (R): HA 4.275 4.275 4.276 -0.001 RESID 156 (R): C 173.254 173.254 175.751 -2.497 RESID 156 (R): CA 54.165 54.165 56.876 -2.711 RESID 156 (R): CB 28.513 28.513 30.804 -2.291 RESID 156 (R): H 7.573 7.573 7.589 -0.016 RESID 157 (T): N 111.331 111.331 111.403 -0.072 RESID 157 (T): HA 4.299 4.299 4.491 -0.192 RESID 157 (T): C 171.802 171.802 175.038 -3.236 RESID 157 (T): CA 58.545 58.545 60.986 -2.441 RESID 157 (T): CB 66.406 66.406 68.465 -2.059 RESID 157 (T): H 8.074 8.074 8.265 -0.191 RESID 158 (Q): N 121.132 121.132 120.957 0.175 RESID 158 (Q): HA 4.300 4.300 4.441 -0.141 RESID 158 (Q): C 171.791 171.791 175.415 -3.624 RESID 158 (Q): CA 54.040 54.040 55.586 -1.546 RESID 158 (Q): CB 28.518 28.518 29.945 -1.427 RESID 158 (Q): H 7.212 7.212 8.010 -0.798 RESID 159 (S): N 116.035 116.035 114.386 1.649 RESID 159 (S): HA 4.914 4.914 5.056 -0.142 RESID 159 (S): C 172.686 172.686 176.111 -3.425 RESID 159 (S): CA 53.828 53.828 57.038 -3.210 RESID 159 (S): CB 63.291 63.291 64.855 -1.564 RESID 159 (S): H 8.675 8.675 8.410 0.265 RESID 160 (L): N 117.232 117.232 122.310 -5.078 RESID 160 (L): HA 3.750 3.750 3.874 -0.124 RESID 160 (L): C 176.536 176.536 178.605 -2.069 RESID 160 (L): CA 55.384 55.384 58.175 -2.791 RESID 160 (L): CB 36.695 36.695 41.185 -4.490 RESID 160 (L): H 8.165 8.165 8.777 -0.612 RESID 161 (K): N 117.371 117.371 119.542 -2.171 RESID 161 (K): HA 3.996 3.996 3.977 0.019 RESID 161 (K): C 177.885 177.885 179.539 -1.654 RESID 161 (K): CA 56.215 56.215 59.457 -3.242 RESID 161 (K): CB 30.046 30.046 32.307 -2.261 RESID 161 (K): H 8.279 8.279 8.376 -0.097 RESID 162 (E): N 121.556 121.556 119.295 2.261 RESID 162 (E): HA 3.888 3.888 4.136 -0.248 RESID 162 (E): C 175.783 175.783 177.760 -1.977 RESID 162 (E): CA 56.189 56.189 58.581 -2.392 RESID 162 (E): CB 27.097 27.097 29.227 -2.130 RESID 162 (E): H 7.785 7.785 7.817 -0.032 RESID 163 (L): N 118.309 118.309 116.277 2.032 RESID 163 (L): HA 4.077 4.077 4.435 -0.358 RESID 163 (L): C 174.035 174.035 177.467 -3.432 RESID 163 (L): CA 52.855 52.855 54.666 -1.811 RESID 163 (L): CB 39.739 39.739 42.411 -2.672 RESID 163 (L): H 7.761 7.761 7.350 0.411 RESID 164 (G): N 105.113 105.113 106.235 -1.122 RESID 164 (G): C 171.419 171.419 174.142 -2.723 RESID 164 (G): CA 42.400 42.400 45.098 -2.698 RESID 164 (G): H 7.541 7.541 7.573 -0.032 RESID 165 (L): N 119.694 119.694 120.020 -0.326 RESID 165 (L): HA 4.099 4.099 4.209 -0.110 RESID 165 (L): C 173.046 173.046 175.922 -2.876 RESID 165 (L): CA 53.143 53.143 54.895 -1.752 RESID 165 (L): CB 39.851 39.851 42.678 -2.827 RESID 165 (L): H 7.092 7.092 7.331 -0.239 RESID 166 (K): N 120.238 120.238 117.635 2.603 RESID 166 (K): HA 4.479 4.479 4.592 -0.113 RESID 166 (K): C 172.130 172.130 176.711 -4.581 RESID 166 (K): CA 51.673 51.673 54.864 -3.191 RESID 166 (K): CB 32.767 32.767 35.020 -2.253 RESID 166 (K): H 8.762 8.762 7.753 1.009 RESID 167 (T): N 112.584 112.584 113.662 -1.078 RESID 167 (T): HA 4.099 4.099 4.345 -0.246 RESID 167 (T): C 171.075 171.075 174.625 -3.550 RESID 167 (T): CA 61.596 61.596 64.129 -2.533 RESID 167 (T): CB 66.846 66.846 68.553 -1.707 RESID 167 (T): H 8.193 8.193 8.669 -0.476 RESID 168 (D): N 120.502 120.502 118.666 1.836 RESID 168 (D): HA 4.449 4.449 4.767 -0.318 RESID 168 (D): C 172.811 172.811 174.941 -2.130 RESID 168 (D): CA 53.643 53.643 54.063 -0.420 RESID 168 (D): CB 36.760 36.760 40.823 -4.063 RESID 168 (D): H 8.875 8.875 8.259 0.616 RESID 169 (D): N 121.364 121.364 120.089 1.275 RESID 169 (D): HA 4.816 4.816 4.958 -0.142 RESID 169 (D): C 171.282 171.282 174.521 -3.239 RESID 169 (D): CA 52.436 52.436 53.467 -1.031 RESID 169 (D): CB 40.506 40.506 43.853 -3.347 RESID 169 (D): H 7.871 7.871 7.745 0.126 RESID 170 (L): N 121.018 121.018 121.603 -0.585 RESID 170 (L): HA 5.205 5.205 5.339 -0.134 RESID 170 (L): C 173.496 173.496 174.883 -1.387 RESID 170 (L): CA 50.766 50.766 53.937 -3.171 RESID 170 (L): CB 42.906 42.906 45.244 -2.338 RESID 170 (L): H 8.097 8.097 8.485 -0.388 RESID 171 (L): N 124.862 124.862 123.907 0.955 RESID 171 (L): HA 5.173 5.173 5.070 0.103 RESID 171 (L): C 172.309 172.309 175.262 -2.953 RESID 171 (L): CA 50.683 50.683 52.826 -2.143 RESID 171 (L): CB 42.003 42.003 44.791 -2.788 RESID 171 (L): H 8.832 8.832 8.991 -0.159 RESID 172 (L): N 120.993 120.993 122.290 -1.297 RESID 172 (L): HA 5.442 5.442 5.355 0.087 RESID 172 (L): C 173.470 173.470 176.215 -2.745 RESID 172 (L): CA 50.643 50.643 53.349 -2.706 RESID 172 (L): CB 42.887 42.887 45.258 -2.371 RESID 172 (L): H 8.749 8.749 8.729 0.020 RESID 173 (I): N 122.853 122.853 122.498 0.355 RESID 173 (I): HA 4.767 4.767 4.643 0.124 RESID 173 (I): C 172.167 172.167 174.990 -2.823 RESID 173 (I): CA 58.772 58.772 59.467 -0.695 RESID 173 (I): CB 37.255 37.255 36.856 0.399 RESID 173 (I): H 8.995 8.995 8.825 0.170 RESID 174 (R): N 123.857 123.857 127.239 -3.382 RESID 174 (R): HA 4.677 4.677 4.713 -0.036 RESID 174 (R): C 172.976 172.976 174.785 -1.809 RESID 174 (R): CA 51.432 51.432 53.553 -2.121 RESID 174 (R): CB 32.071 32.071 34.984 -2.913 RESID 174 (R): H 8.719 8.719 9.256 -0.537 RESID 175 (G): N 107.316 107.316 108.415 -1.099 RESID 175 (G): C 171.907 171.907 173.230 -1.323 RESID 175 (G): CA 42.856 42.856 44.183 -1.327 RESID 175 (G): H 8.819 8.819 8.532 0.287 RESID 176 (K): N 123.236 123.236 125.327 -2.091 RESID 176 (K): HA 4.186 4.186 4.771 -0.585 RESID 176 (K): C 174.264 174.264 175.609 -1.345 RESID 176 (K): CA 54.457 54.457 55.045 -0.588 RESID 176 (K): CB 30.881 30.881 35.365 -4.484 RESID 176 (K): H 7.892 7.892 8.426 -0.534 RESID 177 (I): N 123.107 123.107 122.388 0.719 RESID 177 (I): HA 4.125 4.125 4.391 -0.266 RESID 177 (I): C 173.624 173.624 176.225 -2.601 RESID 177 (I): CA 58.457 58.457 60.781 -2.324 RESID 177 (I): CB 35.974 35.974 38.078 -2.104 RESID 177 (I): H 8.336 8.336 8.529 -0.193 RESID 178 (S): N 119.794 119.794 124.813 -5.019 RESID 178 (S): HA 4.412 4.412 4.403 0.009 RESID 178 (S): C 171.390 171.390 173.585 -2.195 RESID 178 (S): CA 55.133 55.133 57.997 -2.864 RESID 178 (S): CB 61.209 61.209 62.333 -1.124 RESID 178 (S): H 8.321 8.321 8.806 -0.485 RESID 179 (N): N 121.785 121.785 119.961 1.824 RESID 179 (N): HA 4.739 4.739 4.776 -0.037 RESID 179 (N): C 171.591 171.591 174.571 -2.980 RESID 179 (N): CA 50.627 50.627 52.810 -2.183 RESID 179 (N): CB 36.475 36.475 39.876 -3.401 RESID 179 (N): H 8.434 8.434 7.817 0.617 N HA C CA CB H RESID 97 (E): 1.550 -0.412 -2.607 -2.306 -3.753 -0.141 RESID 98 (G): 0.726 ----- -3.721 -2.959 ----- -0.377 RESID 99 (R): 2.935 -0.148 -1.650 -2.480 -1.655 0.360 RESID 100 (H): 2.058 -0.311 -2.694 -2.624 -4.665 0.880 RESID 101 (M): -0.306 -0.231 -3.555 -2.539 -3.220 0.046 RESID 102 (D): -0.524 0.079 -2.144 -3.366 -2.314 -0.019 RESID 103 (L): -4.318 0.166 -3.210 -3.062 -1.093 0.105 RESID 104 (T): -2.553 -0.026 -4.022 -2.608 -2.378 -0.335 RESID 105 (I): -0.115 0.144 -2.743 -3.046 -2.797 0.644 RESID 106 (S): 0.985 -0.053 -2.035 -3.882 -4.246 -0.131 RESID 107 (N): 0.673 0.111 -2.734 -3.295 -3.179 -0.195 RESID 108 (E): -1.306 -0.127 -2.057 -2.490 -2.025 0.153 RESID 109 (L): 1.292 -0.019 -1.769 -2.133 -4.744 0.850 RESID 110 (T): -0.596 -0.091 -2.142 -3.433 -2.981 -0.474 RESID 111 (G): 0.326 ----- -3.528 -2.229 ----- 0.270 RESID 112 (E): -0.936 -0.249 -3.722 -2.981 -1.172 -0.301 RESID 113 (I): 0.510 0.326 -3.996 -2.083 -0.891 -0.250 RESID 114 (Y): 1.830 -0.022 -4.863 -2.616 -2.195 0.299 RESID 115 (G): 1.881 ----- -3.694 -3.023 ----- -0.327 RESID 116 (P): ----- 0.124 -2.328 -3.063 -0.278 ----- RESID 117 (I): 3.117 -0.198 -4.028 -2.447 -3.154 0.776 RESID 118 (E): -0.941 0.685 -2.135 -3.587 -1.888 -0.347 RESID 119 (V): -0.498 0.076 -2.068 -3.648 -3.073 0.235 RESID 120 (S): -0.623 -0.851 -2.500 -2.238 -4.689 -0.520 RESID 121 (E): 1.582 0.013 -4.808 -3.714 -2.928 -0.372 RESID 122 (D): -1.165 0.094 -3.399 -1.857 -1.540 -0.523 RESID 123 (M): 0.873 -0.287 -2.629 -2.689 -2.127 -0.053 RESID 124 (A): 1.174 -0.376 -0.124 -2.164 -3.286 0.436 RESID 125 (L): 2.189 -0.258 -2.436 -2.732 -5.019 -0.422 RESID 126 (T): -1.547 -0.295 -1.813 -3.533 -2.404 -0.835 RESID 127 (D): -0.893 0.061 -2.156 -2.452 -2.453 -0.500 RESID 128 (L): 2.579 0.046 -2.668 -2.540 -4.114 -0.266 RESID 129 (I): 0.786 -0.468 -2.675 -3.375 -4.366 -0.120 RESID 130 (A): -1.872 0.213 -1.364 -2.540 -3.300 -0.486 RESID 131 (L): 2.335 0.009 -2.459 -1.795 -2.753 -0.282 RESID 132 (L): -0.667 -0.198 -1.311 -3.014 -3.139 0.169 RESID 133 (Q): 2.777 0.386 -3.757 -3.047 -1.655 0.284 RESID 134 (A): -0.157 -0.026 -1.234 -1.962 -2.443 0.049 RESID 135 (D): -4.118 0.086 -2.193 -3.010 -2.088 -0.165 RESID 136 (C): -1.891 0.095 -3.924 -4.802 -0.640 0.152 RESID 137 (G): -0.844 ----- -2.281 -2.038 ----- 0.116 RESID 138 (F): -1.337 -0.083 -3.223 -1.453 -0.986 -0.607 RESID 139 (D): 4.898 0.141 -2.728 -3.309 -1.806 2.513 RESID 140 (K): -1.555 0.431 -3.526 -2.159 -1.788 0.750 RESID 141 (T): -4.414 0.018 -2.224 -4.277 -1.895 0.218 RESID 142 (K): 0.654 -0.011 -3.212 -3.344 -0.650 -0.300 RESID 143 (H): 5.192 0.317 -3.039 -3.698 -0.008 -0.001 RESID 144 (D): -1.044 -0.193 -3.189 -2.598 -1.296 -0.278 RESID 145 (L): -0.797 0.234 -2.787 -3.525 -1.948 0.221 RESID 146 (Y): -1.786 -0.476 -1.580 -2.078 -2.567 0.428 RESID 147 (Y): -3.803 0.078 -2.353 -3.476 -4.472 -0.404 RESID 148 (N): 0.158 -0.137 -3.236 -1.491 -4.029 0.107 RESID 149 (M): 4.406 0.151 -2.334 -3.575 -1.456 0.021 RESID 150 (D): 1.918 0.022 -2.373 -1.261 -3.797 0.214 RESID 151 (I): 1.624 -0.361 -1.962 -2.054 -1.939 0.016 RESID 152 (L): 0.326 0.004 -3.852 -3.335 -2.478 0.062 RESID 153 (D): -0.928 -0.143 -3.347 -2.538 -2.663 -0.125 RESID 154 (S): -4.050 -0.310 -3.850 -2.713 -2.310 -0.710 RESID 155 (N): -0.953 0.017 -2.220 -2.893 -2.988 0.078 RESID 156 (R): 0.712 -0.001 -2.497 -2.711 -2.291 -0.016 RESID 157 (T): -0.072 -0.192 -3.236 -2.441 -2.059 -0.191 RESID 158 (Q): 0.175 -0.141 -3.624 -1.546 -1.427 -0.798 RESID 159 (S): 1.649 -0.142 -3.425 -3.210 -1.564 0.265 RESID 160 (L): -5.078 -0.124 -2.069 -2.791 -4.490 -0.612 RESID 161 (K): -2.171 0.019 -1.654 -3.242 -2.261 -0.097 RESID 162 (E): 2.261 -0.248 -1.977 -2.392 -2.130 -0.032 RESID 163 (L): 2.032 -0.358 -3.432 -1.811 -2.672 0.411 RESID 164 (G): -1.122 ----- -2.723 -2.698 ----- -0.032 RESID 165 (L): -0.326 -0.110 -2.876 -1.752 -2.827 -0.239 RESID 166 (K): 2.603 -0.113 -4.581 -3.191 -2.253 1.009 RESID 167 (T): -1.078 -0.246 -3.550 -2.533 -1.707 -0.476 RESID 168 (D): 1.836 -0.318 -2.130 -0.420 -4.063 0.616 RESID 169 (D): 1.275 -0.142 -3.239 -1.031 -3.347 0.126 RESID 170 (L): -0.585 -0.134 -1.387 -3.171 -2.338 -0.388 RESID 171 (L): 0.955 0.103 -2.953 -2.143 -2.788 -0.159 RESID 172 (L): -1.297 0.087 -2.745 -2.706 -2.371 0.020 RESID 173 (I): 0.355 0.124 -2.823 -0.695 0.399 0.170 RESID 174 (R): -3.382 -0.036 -1.809 -2.121 -2.913 -0.537 RESID 175 (G): -1.099 ----- -1.323 -1.327 ----- 0.287 RESID 176 (K): -2.091 -0.585 -1.345 -0.588 -4.484 -0.534 RESID 177 (I): 0.719 -0.266 -2.601 -2.324 -2.104 -0.193 RESID 178 (S): -5.019 0.009 -2.195 -2.864 -1.124 -0.485 RESID 179 (N): 1.824 -0.037 -2.980 -2.183 -3.401 0.617 DATA CS_STAT_INFO N RMS: 2.119 ppm Count: 83 Average Difference: 0.007 +/- 2.132 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 90 Average Difference: 0.066 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 2.846 ppm Count: 84 Average Difference: 2.707 +/- 0.882 ppm DATA CS_STAT_INFO CA RMS: 2.732 ppm Count: 84 Average Difference: 2.615 +/- 0.795 ppm DATA CS_STAT_INFO CB RMS: 2.794 ppm Count: 78 Average Difference: 2.538 +/- 1.176 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 83 Average Difference: 0.013 +/- 0.488 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 123.570 -0.201 RESID 96 (I): HA 4.028 4.028 4.453 -0.425 RESID 96 (I): C 173.090 173.090 175.307 -2.217 RESID 96 (I): CA 58.179 58.179 60.750 -2.571 RESID 96 (I): CB 35.986 35.986 38.306 -2.320 RESID 96 (I): H 7.966 7.966 7.884 0.082 RESID 97 (E): N 125.407 125.407 123.970 1.437 RESID 97 (E): HA 4.223 4.223 4.803 -0.580 RESID 97 (E): C 173.962 173.962 176.475 -2.513 RESID 97 (E): CA 53.771 53.771 55.283 -1.512 RESID 97 (E): CB 27.694 27.694 32.524 -4.830 RESID 97 (E): H 8.445 8.445 8.436 0.009 RESID 98 (G): N 110.529 110.529 109.783 0.746 RESID 98 (G): C 171.069 171.069 174.403 -3.334 RESID 98 (G): CA 42.322 42.322 45.192 -2.870 RESID 98 (G): H 8.333 8.333 9.411 -1.078 RESID 99 (R): N 120.647 120.647 119.527 1.120 RESID 99 (R): HA 4.193 4.193 4.216 -0.023 RESID 99 (R): C 173.490 173.490 175.242 -1.752 RESID 99 (R): CA 53.749 53.749 55.945 -2.196 RESID 99 (R): CB 27.949 27.949 30.943 -2.994 RESID 99 (R): H 8.388 8.388 7.632 0.756 RESID 100 (H): N 120.797 120.797 120.666 0.131 RESID 100 (H): HA 5.215 5.215 5.293 -0.078 RESID 100 (H): C 170.919 170.919 175.764 -4.845 RESID 100 (H): CA 51.853 51.853 55.958 -4.105 RESID 100 (H): CB 28.876 28.876 31.073 -2.197 RESID 100 (H): H 8.427 8.427 8.509 -0.082 RESID 101 (M): N 118.999 118.999 119.926 -0.927 RESID 101 (M): HA 4.600 4.600 4.931 -0.331 RESID 101 (M): C 170.000 170.000 173.952 -3.952 RESID 101 (M): CA 51.785 51.785 54.038 -2.253 RESID 101 (M): CB 33.540 33.540 36.791 -3.251 RESID 101 (M): H 9.123 9.123 9.101 0.022 RESID 102 (D): N 122.054 122.054 119.466 2.588 RESID 102 (D): HA 5.491 5.491 5.575 -0.084 RESID 102 (D): C 173.413 173.413 175.443 -2.030 RESID 102 (D): CA 50.320 50.320 52.751 -2.431 RESID 102 (D): CB 39.722 39.722 43.865 -4.143 RESID 102 (D): H 8.469 8.469 8.550 -0.081 RESID 103 (L): N 122.521 122.521 123.228 -0.707 RESID 103 (L): HA 5.046 5.046 4.925 0.121 RESID 103 (L): C 173.374 173.374 176.580 -3.206 RESID 103 (L): CA 50.607 50.607 53.452 -2.845 RESID 103 (L): CB 43.482 43.482 44.695 -1.213 RESID 103 (L): H 8.906 8.906 8.613 0.293 RESID 104 (T): N 118.388 118.388 121.346 -2.958 RESID 104 (T): HA 4.742 4.742 4.652 0.090 RESID 104 (T): C 169.447 169.447 173.565 -4.118 RESID 104 (T): CA 59.633 59.633 62.687 -3.054 RESID 104 (T): CB 67.582 67.582 69.454 -1.872 RESID 104 (T): H 8.252 8.252 8.299 -0.047 RESID 105 (I): N 125.507 125.507 127.596 -2.089 RESID 105 (I): HA 5.101 5.101 4.713 0.388 RESID 105 (I): C 172.181 172.181 174.794 -2.613 RESID 105 (I): CA 55.943 55.943 59.017 -3.074 RESID 105 (I): CB 37.062 37.062 38.724 -1.661 RESID 105 (I): H 8.899 8.899 8.365 0.534 RESID 106 (S): N 121.089 121.089 121.325 -0.236 RESID 106 (S): HA 5.069 5.069 5.123 -0.054 RESID 106 (S): C 170.721 170.721 173.168 -2.447 RESID 106 (S): CA 52.959 52.959 56.251 -3.292 RESID 106 (S): CB 61.679 61.679 65.090 -3.411 RESID 106 (S): H 9.002 9.002 9.306 -0.304 RESID 107 (N): N 125.868 125.868 127.940 -2.072 RESID 107 (N): HA 4.979 4.979 4.872 0.107 RESID 107 (N): C 172.989 172.989 175.479 -2.490 RESID 107 (N): CA 49.736 49.736 52.558 -2.822 RESID 107 (N): CB 36.444 36.444 38.207 -1.763 RESID 107 (N): H 8.925 8.925 9.179 -0.254 RESID 108 (E): N 125.394 125.394 125.901 -0.507 RESID 108 (E): HA 4.056 4.056 4.124 -0.068 RESID 108 (E): C 175.116 175.116 177.312 -2.196 RESID 108 (E): CA 55.648 55.648 58.848 -3.200 RESID 108 (E): CB 27.700 27.700 29.423 -1.723 RESID 108 (E): H 8.812 8.812 8.224 0.588 RESID 109 (L): N 118.962 118.962 119.058 -0.096 RESID 109 (L): HA 4.237 4.237 4.209 0.028 RESID 109 (L): C 176.749 176.749 178.572 -1.823 RESID 109 (L): CA 54.582 54.582 56.764 -2.182 RESID 109 (L): CB 37.973 37.973 42.682 -4.709 RESID 109 (L): H 8.451 8.451 7.929 0.522 RESID 110 (T): N 106.273 106.273 106.496 -0.223 RESID 110 (T): HA 4.347 4.347 4.446 -0.099 RESID 110 (T): C 173.847 173.847 176.109 -2.262 RESID 110 (T): CA 58.381 58.381 61.878 -3.497 RESID 110 (T): CB 67.866 67.866 71.292 -3.426 RESID 110 (T): H 7.277 7.277 7.717 -0.440 RESID 111 (G): N 111.840 111.840 111.140 0.700 RESID 111 (G): C 171.299 171.299 174.611 -3.312 RESID 111 (G): CA 42.965 42.965 45.331 -2.366 RESID 111 (G): H 8.277 8.277 8.428 -0.151 RESID 112 (E): N 119.781 119.781 120.653 -0.872 RESID 112 (E): HA 4.164 4.164 4.459 -0.295 RESID 112 (E): C 171.995 171.995 175.574 -3.579 RESID 112 (E): CA 53.639 53.639 56.169 -2.530 RESID 112 (E): CB 29.521 29.521 30.934 -1.413 RESID 112 (E): H 7.529 7.529 8.004 -0.475 RESID 113 (I): N 122.444 122.444 121.751 0.693 RESID 113 (I): HA 4.703 4.703 4.589 0.114 RESID 113 (I): C 172.266 172.266 176.000 -3.734 RESID 113 (I): CA 56.970 56.970 59.177 -2.207 RESID 113 (I): CB 37.026 37.026 38.035 -1.009 RESID 113 (I): H 8.171 8.171 8.332 -0.161 RESID 114 (Y): N 128.112 128.112 126.858 1.254 RESID 114 (Y): HA 4.770 4.770 4.720 0.050 RESID 114 (Y): C 171.658 171.658 176.695 -5.037 RESID 114 (Y): CA 53.773 53.773 57.531 -3.758 RESID 114 (Y): CB 38.812 38.812 40.401 -1.589 RESID 114 (Y): H 9.437 9.437 9.276 0.161 RESID 115 (G): N 110.310 110.310 108.322 1.988 RESID 115 (G): C 168.928 168.928 172.397 -3.469 RESID 115 (G): CA 40.748 40.748 43.977 -3.228 RESID 115 (G): H 8.382 8.382 8.645 -0.263 RESID 116 (P): HA 4.636 4.636 4.467 0.169 RESID 116 (P): C 173.928 173.928 176.278 -2.350 RESID 116 (P): CA 59.684 59.684 63.025 -3.341 RESID 116 (P): CB 31.606 31.606 31.743 -0.137 RESID 117 (I): N 123.634 123.634 121.450 2.184 RESID 117 (I): HA 4.341 4.341 4.490 -0.149 RESID 117 (I): C 171.195 171.195 175.444 -4.249 RESID 117 (I): CA 57.024 57.024 59.724 -2.700 RESID 117 (I): CB 37.275 37.275 39.957 -2.682 RESID 117 (I): H 9.534 9.534 8.571 0.963 RESID 118 (E): N 125.901 125.901 127.376 -1.475 RESID 118 (E): HA 5.016 5.016 4.540 0.476 RESID 118 (E): C 173.573 173.573 175.815 -2.242 RESID 118 (E): CA 52.809 52.809 56.635 -3.825 RESID 118 (E): CB 27.887 27.887 29.773 -1.886 RESID 118 (E): H 8.296 8.296 8.642 -0.346 RESID 119 (V): N 119.239 119.239 119.328 -0.089 RESID 119 (V): HA 4.615 4.615 4.418 0.197 RESID 119 (V): C 172.108 172.108 174.306 -2.198 RESID 119 (V): CA 55.743 55.743 59.294 -3.551 RESID 119 (V): CB 32.959 32.959 36.032 -3.073 RESID 119 (V): H 8.979 8.979 8.684 0.295 RESID 120 (S): N 114.845 114.845 115.281 -0.436 RESID 120 (S): HA 4.383 4.383 5.321 -0.938 RESID 120 (S): C 173.572 173.572 176.322 -2.750 RESID 120 (S): CA 54.569 54.569 56.947 -2.378 RESID 120 (S): CB 61.278 61.278 65.943 -4.665 RESID 120 (S): H 8.171 8.171 8.547 -0.376 RESID 121 (E): N 124.493 124.493 122.552 1.941 RESID 121 (E): HA 4.033 4.033 4.012 0.021 RESID 121 (E): C 171.865 171.865 176.500 -4.635 RESID 121 (E): CA 55.546 55.546 59.501 -3.955 RESID 121 (E): CB 26.688 26.688 29.675 -2.987 RESID 121 (E): H 8.474 8.474 8.487 -0.013 RESID 122 (D): N 114.875 114.875 115.268 -0.393 RESID 122 (D): HA 4.643 4.643 4.602 0.041 RESID 122 (D): C 172.956 172.956 175.944 -2.988 RESID 122 (D): CA 51.240 51.240 52.904 -1.664 RESID 122 (D): CB 38.661 38.661 40.226 -1.565 RESID 122 (D): H 7.755 7.755 8.403 -0.648 RESID 123 (M): N 122.256 122.256 121.425 0.831 RESID 123 (M): HA 3.990 3.990 4.289 -0.299 RESID 123 (M): C 172.097 172.097 174.830 -2.733 RESID 123 (M): CA 53.909 53.909 56.529 -2.620 RESID 123 (M): CB 31.724 31.724 33.845 -2.121 RESID 123 (M): H 7.401 7.401 7.406 -0.005 RESID 124 (A): N 127.989 127.989 126.810 1.179 RESID 124 (A): HA 4.185 4.185 4.540 -0.355 RESID 124 (A): C 177.582 177.582 177.797 -0.215 RESID 124 (A): CA 49.111 49.111 51.388 -2.277 RESID 124 (A): CB 16.897 16.897 20.084 -3.187 RESID 124 (A): H 8.852 8.852 8.336 0.516 RESID 125 (L): N 124.744 124.744 122.562 2.182 RESID 125 (L): HA 3.810 3.810 4.013 -0.203 RESID 125 (L): C 175.807 175.807 178.359 -2.552 RESID 125 (L): CA 55.705 55.705 58.250 -2.545 RESID 125 (L): CB 37.002 37.002 42.026 -5.024 RESID 125 (L): H 8.624 8.624 9.014 -0.390 RESID 126 (T): N 107.639 107.639 108.659 -1.020 RESID 126 (T): HA 3.747 3.747 3.978 -0.231 RESID 126 (T): C 174.479 174.479 175.878 -1.399 RESID 126 (T): CA 62.482 62.482 65.854 -3.372 RESID 126 (T): CB 65.431 65.431 68.147 -2.716 RESID 126 (T): H 7.704 7.704 8.491 -0.787 RESID 127 (D): N 121.897 121.897 122.946 -1.049 RESID 127 (D): HA 4.600 4.600 4.547 0.053 RESID 127 (D): C 175.970 175.970 178.250 -2.280 RESID 127 (D): CA 54.281 54.281 56.635 -2.354 RESID 127 (D): CB 37.779 37.779 40.133 -2.354 RESID 127 (D): H 7.020 7.020 7.426 -0.406 RESID 128 (L): N 125.095 125.095 122.510 2.585 RESID 128 (L): HA 4.093 4.093 4.011 0.082 RESID 128 (L): C 175.625 175.625 178.194 -2.569 RESID 128 (L): CA 55.275 55.275 57.793 -2.518 RESID 128 (L): CB 37.801 37.801 41.838 -4.037 RESID 128 (L): H 7.775 7.775 8.047 -0.272 RESID 129 (I): N 119.087 119.087 118.445 0.642 RESID 129 (I): HA 3.171 3.171 3.447 -0.276 RESID 129 (I): C 174.699 174.699 177.591 -2.892 RESID 129 (I): CA 61.600 61.600 65.276 -3.676 RESID 129 (I): CB 33.160 33.160 37.272 -4.112 RESID 129 (I): H 8.506 8.506 8.454 0.052 RESID 130 (A): N 121.150 121.150 122.892 -1.742 RESID 130 (A): HA 4.229 4.229 3.999 0.230 RESID 130 (A): C 178.076 178.076 179.444 -1.368 RESID 130 (A): CA 52.675 52.675 55.222 -2.547 RESID 130 (A): CB 15.091 15.091 18.343 -3.252 RESID 130 (A): H 7.414 7.414 7.961 -0.547 RESID 131 (L): N 122.122 122.122 119.735 2.387 RESID 131 (L): HA 4.133 4.133 4.109 0.024 RESID 131 (L): C 175.953 175.953 178.408 -2.455 RESID 131 (L): CA 55.738 55.738 57.538 -1.800 RESID 131 (L): CB 39.175 39.175 41.862 -2.687 RESID 131 (L): H 7.411 7.411 7.669 -0.258 RESID 132 (L): N 118.373 118.373 118.730 -0.357 RESID 132 (L): HA 3.720 3.720 3.935 -0.215 RESID 132 (L): C 178.439 178.439 179.677 -1.238 RESID 132 (L): CA 54.750 54.750 57.652 -2.902 RESID 132 (L): CB 37.945 37.945 40.975 -3.030 RESID 132 (L): H 8.393 8.393 7.913 0.480 RESID 133 (Q): N 121.342 121.342 118.788 2.554 RESID 133 (Q): HA 4.671 4.671 4.516 0.155 RESID 133 (Q): C 174.767 174.767 178.619 -3.852 RESID 133 (Q): CA 55.942 55.942 58.708 -2.766 RESID 133 (Q): CB 26.894 26.894 28.804 -1.910 RESID 133 (Q): H 8.879 8.879 8.573 0.306 RESID 134 (A): N 121.096 121.096 121.245 -0.149 RESID 134 (A): HA 4.157 4.157 4.186 -0.029 RESID 134 (A): C 177.346 177.346 178.689 -1.343 RESID 134 (A): CA 52.093 52.093 54.278 -2.184 RESID 134 (A): CB 16.159 16.159 18.849 -2.690 RESID 134 (A): H 7.446 7.446 7.546 -0.100 RESID 135 (D): N 114.176 114.176 118.491 -4.315 RESID 135 (D): HA 4.781 4.781 4.648 0.133 RESID 135 (D): C 175.627 175.627 177.904 -2.277 RESID 135 (D): CA 53.144 53.144 55.925 -2.781 RESID 135 (D): CB 40.130 40.130 42.133 -2.003 RESID 135 (D): H 8.422 8.422 8.620 -0.198 RESID 136 (C): N 114.632 114.632 117.813 -3.181 RESID 136 (C): HA 4.115 4.115 4.385 -0.270 RESID 136 (C): C 171.829 171.829 175.740 -3.911 RESID 136 (C): CA 54.206 54.206 58.969 -4.763 RESID 136 (C): CB 26.851 26.851 28.678 -1.827 RESID 136 (C): H 7.675 7.675 7.678 -0.003 RESID 137 (G): N 106.852 106.852 108.064 -1.212 RESID 137 (G): C 171.901 171.901 174.400 -2.499 RESID 137 (G): CA 43.718 43.718 45.759 -2.041 RESID 137 (G): H 7.829 7.829 7.619 0.210 RESID 138 (F): N 120.603 120.603 121.146 -0.543 RESID 138 (F): HA 4.484 4.484 4.646 -0.162 RESID 138 (F): C 171.363 171.363 174.328 -2.965 RESID 138 (F): CA 55.646 55.646 58.823 -3.177 RESID 138 (F): CB 38.335 38.335 40.885 -2.550 RESID 138 (F): H 7.339 7.339 7.874 -0.535 RESID 139 (D): N 133.493 133.493 125.808 7.685 RESID 139 (D): HA 4.649 4.649 4.889 -0.240 RESID 139 (D): C 173.524 173.524 175.891 -2.367 RESID 139 (D): CA 49.009 49.009 51.738 -2.729 RESID 139 (D): CB 39.445 39.445 43.616 -4.171 RESID 139 (D): H 10.624 10.624 7.320 3.304 RESID 140 (K): N 124.540 124.540 125.505 -0.965 RESID 140 (K): HA 3.972 3.972 4.077 -0.105 RESID 140 (K): C 174.182 174.182 177.484 -3.302 RESID 140 (K): CA 55.738 55.738 58.954 -3.216 RESID 140 (K): CB 29.829 29.829 31.617 -1.788 RESID 140 (K): H 8.858 8.858 8.760 0.098 RESID 141 (T): N 109.766 109.766 108.274 1.492 RESID 141 (T): HA 4.200 4.200 4.261 -0.061 RESID 141 (T): C 172.694 172.694 175.705 -3.011 RESID 141 (T): CA 60.690 60.690 64.481 -3.791 RESID 141 (T): CB 66.700 66.700 69.275 -2.575 RESID 141 (T): H 8.477 8.477 8.303 0.174 RESID 142 (K): N 118.834 118.834 118.243 0.591 RESID 142 (K): HA 4.293 4.293 4.314 -0.021 RESID 142 (K): C 173.009 173.009 175.848 -2.839 RESID 142 (K): CA 53.557 53.557 57.294 -3.737 RESID 142 (K): CB 33.173 33.173 34.068 -0.895 RESID 142 (K): H 7.078 7.078 7.166 -0.088 RESID 143 (H): N 121.743 121.743 116.350 5.393 RESID 143 (H): HA 5.411 5.411 5.025 0.386 RESID 143 (H): C 170.614 170.614 173.169 -2.555 RESID 143 (H): CA 51.177 51.177 54.620 -3.443 RESID 143 (H): CB 33.980 33.980 33.945 0.035 RESID 143 (H): H 8.044 8.044 8.000 0.044 RESID 144 (D): N 118.538 118.538 119.368 -0.830 RESID 144 (D): HA 5.194 5.194 5.325 -0.131 RESID 144 (D): C 171.326 171.326 174.411 -3.085 RESID 144 (D): CA 50.729 50.729 53.394 -2.665 RESID 144 (D): CB 44.169 44.169 45.019 -0.850 RESID 144 (D): H 9.037 9.037 9.223 -0.186 RESID 145 (L): N 123.222 123.222 124.174 -0.952 RESID 145 (L): HA 5.195 5.195 5.146 0.049 RESID 145 (L): C 172.097 172.097 174.726 -2.629 RESID 145 (L): CA 50.489 50.489 54.051 -3.562 RESID 145 (L): CB 42.073 42.073 44.219 -2.146 RESID 145 (L): H 9.211 9.211 9.054 0.157 RESID 146 (Y): N 124.523 124.523 126.493 -1.970 RESID 146 (Y): HA 5.125 5.125 5.632 -0.507 RESID 146 (Y): C 172.960 172.960 174.554 -1.594 RESID 146 (Y): CA 54.224 54.224 56.397 -2.173 RESID 146 (Y): CB 39.521 39.521 41.980 -2.459 RESID 146 (Y): H 9.729 9.729 9.424 0.305 RESID 147 (Y): N 120.278 120.278 124.443 -4.165 RESID 147 (Y): HA 4.981 4.981 4.921 0.060 RESID 147 (Y): C 172.603 172.603 174.987 -2.384 RESID 147 (Y): CA 53.023 53.023 56.590 -3.567 RESID 147 (Y): CB 37.861 37.861 42.436 -4.575 RESID 147 (Y): H 8.847 8.847 9.212 -0.365 RESID 148 (N): N 127.571 127.571 127.005 0.566 RESID 148 (N): HA 3.931 3.931 4.078 -0.147 RESID 148 (N): C 171.666 171.666 174.897 -3.231 RESID 148 (N): CA 52.146 52.146 53.673 -1.528 RESID 148 (N): CB 33.744 33.744 37.847 -4.103 RESID 148 (N): H 9.240 9.240 9.106 0.134 RESID 149 (M): N 114.800 114.800 110.570 4.230 RESID 149 (M): HA 4.332 4.332 4.184 0.148 RESID 149 (M): C 172.569 172.569 174.894 -2.325 RESID 149 (M): CA 53.375 53.375 56.886 -3.511 RESID 149 (M): CB 29.579 29.579 30.958 -1.379 RESID 149 (M): H 8.435 8.435 8.421 0.014 RESID 150 (D): N 120.771 120.771 118.876 1.895 RESID 150 (D): HA 4.901 4.901 4.933 -0.032 RESID 150 (D): C 171.523 171.523 173.973 -2.450 RESID 150 (D): CA 50.774 50.774 52.055 -1.281 RESID 150 (D): CB 40.618 40.618 44.435 -3.817 RESID 150 (D): H 8.049 8.049 7.865 0.184 RESID 151 (I): N 122.426 122.426 121.043 1.383 RESID 151 (I): HA 3.432 3.432 3.716 -0.284 RESID 151 (I): C 173.911 173.911 175.861 -1.950 RESID 151 (I): CA 58.923 58.923 61.243 -2.320 RESID 151 (I): CB 36.323 36.323 38.090 -1.768 RESID 151 (I): H 8.167 8.167 8.145 0.022 RESID 152 (L): N 130.060 130.060 129.194 0.866 RESID 152 (L): HA 4.347 4.347 4.383 -0.036 RESID 152 (L): C 171.941 171.941 175.983 -4.042 RESID 152 (L): CA 50.434 50.434 53.842 -3.408 RESID 152 (L): CB 39.131 39.131 42.432 -3.301 RESID 152 (L): H 8.879 8.879 8.734 0.145 RESID 153 (D): N 123.724 123.724 124.514 -0.790 RESID 153 (D): HA 4.401 4.401 4.538 -0.137 RESID 153 (D): C 173.776 173.776 177.076 -3.300 RESID 153 (D): CA 51.498 51.498 53.714 -2.216 RESID 153 (D): CB 39.232 39.232 41.449 -2.216 RESID 153 (D): H 8.263 8.263 8.666 -0.403 RESID 154 (S): N 118.520 118.520 123.085 -4.565 RESID 154 (S): HA 3.946 3.946 4.266 -0.320 RESID 154 (S): C 171.147 171.147 174.870 -3.723 RESID 154 (S): CA 57.414 57.414 59.987 -2.573 RESID 154 (S): CB 60.625 60.625 63.197 -2.572 RESID 154 (S): H 8.148 8.148 8.683 -0.535 RESID 155 (N): N 117.858 117.858 117.166 0.692 RESID 155 (N): HA 4.669 4.669 4.711 -0.042 RESID 155 (N): C 173.214 173.214 175.561 -2.347 RESID 155 (N): CA 50.617 50.617 53.910 -3.293 RESID 155 (N): CB 36.386 36.386 39.111 -2.725 RESID 155 (N): H 8.447 8.447 8.199 0.248 RESID 156 (R): N 120.412 120.412 120.390 0.022 RESID 156 (R): HA 4.275 4.275 4.417 -0.142 RESID 156 (R): C 173.254 173.254 175.646 -2.392 RESID 156 (R): CA 54.165 54.165 56.201 -2.036 RESID 156 (R): CB 28.513 28.513 31.035 -2.522 RESID 156 (R): H 7.573 7.573 7.727 -0.154 RESID 157 (T): N 111.331 111.331 112.427 -1.096 RESID 157 (T): HA 4.299 4.299 4.469 -0.170 RESID 157 (T): C 171.802 171.802 175.031 -3.229 RESID 157 (T): CA 58.545 58.545 60.998 -2.453 RESID 157 (T): CB 66.406 66.406 68.745 -2.338 RESID 157 (T): H 8.074 8.074 8.381 -0.307 RESID 158 (Q): N 121.132 121.132 121.099 0.033 RESID 158 (Q): HA 4.300 4.300 4.352 -0.052 RESID 158 (Q): C 171.791 171.791 175.576 -3.785 RESID 158 (Q): CA 54.040 54.040 56.458 -2.417 RESID 158 (Q): CB 28.518 28.518 30.193 -1.675 RESID 158 (Q): H 7.212 7.212 7.849 -0.637 RESID 159 (S): N 116.035 116.035 114.609 1.426 RESID 159 (S): HA 4.914 4.914 5.128 -0.214 RESID 159 (S): C 172.686 172.686 176.101 -3.415 RESID 159 (S): CA 53.828 53.828 56.842 -3.014 RESID 159 (S): CB 63.291 63.291 65.749 -2.458 RESID 159 (S): H 8.675 8.675 9.124 -0.449 RESID 160 (L): N 117.232 117.232 121.850 -4.618 RESID 160 (L): HA 3.750 3.750 3.899 -0.149 RESID 160 (L): C 176.536 176.536 178.666 -2.130 RESID 160 (L): CA 55.384 55.384 57.890 -2.506 RESID 160 (L): CB 36.695 36.695 41.135 -4.440 RESID 160 (L): H 8.165 8.165 8.509 -0.344 RESID 161 (K): N 117.371 117.371 119.922 -2.551 RESID 161 (K): HA 3.996 3.996 3.924 0.072 RESID 161 (K): C 177.885 177.885 178.542 -0.657 RESID 161 (K): CA 56.215 56.215 59.567 -3.352 RESID 161 (K): CB 30.046 30.046 32.346 -2.300 RESID 161 (K): H 8.279 8.279 8.424 -0.145 RESID 162 (E): N 121.556 121.556 118.559 2.997 RESID 162 (E): HA 3.888 3.888 4.102 -0.214 RESID 162 (E): C 175.783 175.783 178.256 -2.473 RESID 162 (E): CA 56.189 56.189 58.483 -2.295 RESID 162 (E): CB 27.097 27.097 29.439 -2.342 RESID 162 (E): H 7.785 7.785 7.600 0.185 RESID 163 (L): N 118.309 118.309 118.366 -0.057 RESID 163 (L): HA 4.077 4.077 4.321 -0.244 RESID 163 (L): C 174.035 174.035 177.686 -3.651 RESID 163 (L): CA 52.855 52.855 55.339 -2.484 RESID 163 (L): CB 39.739 39.739 41.870 -2.131 RESID 163 (L): H 7.761 7.761 7.276 0.485 RESID 164 (G): N 105.113 105.113 105.941 -0.828 RESID 164 (G): C 171.419 171.419 174.041 -2.622 RESID 164 (G): CA 42.400 42.400 45.207 -2.807 RESID 164 (G): H 7.541 7.541 7.385 0.156 RESID 165 (L): N 119.694 119.694 121.251 -1.557 RESID 165 (L): HA 4.099 4.099 4.639 -0.540 RESID 165 (L): C 173.046 173.046 176.284 -3.238 RESID 165 (L): CA 53.143 53.143 55.032 -1.889 RESID 165 (L): CB 39.851 39.851 42.428 -2.577 RESID 165 (L): H 7.092 7.092 7.374 -0.282 RESID 166 (K): N 120.238 120.238 119.039 1.199 RESID 166 (K): HA 4.479 4.479 4.755 -0.276 RESID 166 (K): C 172.130 172.130 176.813 -4.683 RESID 166 (K): CA 51.673 51.673 54.722 -3.049 RESID 166 (K): CB 32.767 32.767 34.527 -1.760 RESID 166 (K): H 8.762 8.762 8.057 0.705 RESID 167 (T): N 112.584 112.584 114.576 -1.992 RESID 167 (T): HA 4.099 4.099 4.337 -0.238 RESID 167 (T): C 171.075 171.075 174.683 -3.608 RESID 167 (T): CA 61.596 61.596 63.910 -2.314 RESID 167 (T): CB 66.846 66.846 68.822 -1.976 RESID 167 (T): H 8.193 8.193 8.751 -0.558 RESID 168 (D): N 120.502 120.502 118.327 2.175 RESID 168 (D): HA 4.449 4.449 4.742 -0.293 RESID 168 (D): C 172.811 172.811 175.281 -2.470 RESID 168 (D): CA 53.643 53.643 54.193 -0.550 RESID 168 (D): CB 36.760 36.760 40.614 -3.854 RESID 168 (D): H 8.875 8.875 8.322 0.553 RESID 169 (D): N 121.364 121.364 120.421 0.943 RESID 169 (D): HA 4.816 4.816 4.934 -0.118 RESID 169 (D): C 171.282 171.282 174.763 -3.481 RESID 169 (D): CA 52.436 52.436 53.954 -1.518 RESID 169 (D): CB 40.506 40.506 43.069 -2.563 RESID 169 (D): H 7.871 7.871 7.817 0.054 RESID 170 (L): N 121.018 121.018 122.390 -1.372 RESID 170 (L): HA 5.205 5.205 5.289 -0.084 RESID 170 (L): C 173.496 173.496 175.136 -1.640 RESID 170 (L): CA 50.766 50.766 53.925 -3.159 RESID 170 (L): CB 42.906 42.906 44.837 -1.931 RESID 170 (L): H 8.097 8.097 8.515 -0.418 RESID 171 (L): N 124.862 124.862 124.245 0.617 RESID 171 (L): HA 5.173 5.173 5.072 0.101 RESID 171 (L): C 172.309 172.309 175.384 -3.075 RESID 171 (L): CA 50.683 50.683 52.845 -2.162 RESID 171 (L): CB 42.003 42.003 44.871 -2.868 RESID 171 (L): H 8.832 8.832 9.053 -0.221 RESID 172 (L): N 120.993 120.993 122.146 -1.153 RESID 172 (L): HA 5.442 5.442 5.292 0.150 RESID 172 (L): C 173.470 173.470 176.276 -2.806 RESID 172 (L): CA 50.643 50.643 53.538 -2.895 RESID 172 (L): CB 42.887 42.887 44.746 -1.859 RESID 172 (L): H 8.749 8.749 8.750 -0.001 RESID 173 (I): N 122.853 122.853 122.857 -0.004 RESID 173 (I): HA 4.767 4.767 4.861 -0.094 RESID 173 (I): C 172.167 172.167 174.886 -2.719 RESID 173 (I): CA 58.772 58.772 59.692 -0.920 RESID 173 (I): CB 37.255 37.255 37.208 0.047 RESID 173 (I): H 8.995 8.995 8.932 0.063 RESID 174 (R): N 123.857 123.857 128.400 -4.543 RESID 174 (R): HA 4.677 4.677 4.722 -0.045 RESID 174 (R): C 172.976 172.976 174.373 -1.397 RESID 174 (R): CA 51.432 51.432 53.594 -2.162 RESID 174 (R): CB 32.071 32.071 34.553 -2.482 RESID 174 (R): H 8.719 8.719 9.138 -0.419 RESID 175 (G): N 107.316 107.316 109.609 -2.293 RESID 175 (G): C 171.907 171.907 173.191 -1.284 RESID 175 (G): CA 42.856 42.856 43.986 -1.130 RESID 175 (G): H 8.819 8.819 8.508 0.311 RESID 176 (K): N 123.236 123.236 122.481 0.755 RESID 176 (K): HA 4.186 4.186 4.695 -0.509 RESID 176 (K): C 174.264 174.264 175.714 -1.450 RESID 176 (K): CA 54.457 54.457 54.554 -0.097 RESID 176 (K): CB 30.881 30.881 35.981 -5.100 RESID 176 (K): H 7.892 7.892 8.569 -0.677 RESID 177 (I): N 123.107 123.107 122.434 0.673 RESID 177 (I): HA 4.125 4.125 4.258 -0.133 RESID 177 (I): C 173.624 173.624 176.173 -2.549 RESID 177 (I): CA 58.457 58.457 60.406 -1.949 RESID 177 (I): CB 35.974 35.974 38.403 -2.429 RESID 177 (I): H 8.336 8.336 8.438 -0.102 RESID 178 (S): N 119.794 119.794 122.633 -2.839 RESID 178 (S): HA 4.412 4.412 4.223 0.189 RESID 178 (S): C 171.390 171.390 175.294 -3.904 RESID 178 (S): CA 55.133 55.133 60.311 -5.178 RESID 178 (S): CB 61.209 61.209 63.700 -2.491 RESID 178 (S): H 8.321 8.321 8.614 -0.293 RESID 179 (N): N 121.785 121.785 119.658 2.127 RESID 179 (N): HA 4.739 4.739 4.793 -0.054 RESID 179 (N): C 171.591 171.591 174.962 -3.371 RESID 179 (N): CA 50.627 50.627 52.705 -2.078 RESID 179 (N): CB 36.475 36.475 37.831 -1.356 RESID 179 (N): H 8.434 8.434 8.034 0.400 N HA C CA CB H RESID 97 (E): 1.437 -0.580 -2.513 -1.512 -4.830 0.009 RESID 98 (G): 0.746 ----- -3.334 -2.870 ----- -1.078 RESID 99 (R): 1.120 -0.023 -1.752 -2.196 -2.994 0.756 RESID 100 (H): 0.131 -0.078 -4.845 -4.105 -2.197 -0.082 RESID 101 (M): -0.927 -0.331 -3.952 -2.253 -3.251 0.022 RESID 102 (D): 2.588 -0.084 -2.030 -2.431 -4.143 -0.081 RESID 103 (L): -0.707 0.121 -3.206 -2.845 -1.213 0.293 RESID 104 (T): -2.958 0.090 -4.118 -3.054 -1.872 -0.047 RESID 105 (I): -2.089 0.388 -2.613 -3.074 -1.661 0.534 RESID 106 (S): -0.236 -0.054 -2.447 -3.292 -3.411 -0.304 RESID 107 (N): -2.072 0.107 -2.490 -2.822 -1.763 -0.254 RESID 108 (E): -0.507 -0.068 -2.196 -3.200 -1.723 0.588 RESID 109 (L): -0.096 0.028 -1.823 -2.182 -4.709 0.522 RESID 110 (T): -0.223 -0.099 -2.262 -3.497 -3.426 -0.440 RESID 111 (G): 0.700 ----- -3.312 -2.366 ----- -0.151 RESID 112 (E): -0.872 -0.295 -3.579 -2.530 -1.413 -0.475 RESID 113 (I): 0.693 0.114 -3.734 -2.207 -1.009 -0.161 RESID 114 (Y): 1.254 0.050 -5.037 -3.758 -1.589 0.161 RESID 115 (G): 1.988 ----- -3.469 -3.228 ----- -0.263 RESID 116 (P): ----- 0.169 -2.350 -3.341 -0.137 ----- RESID 117 (I): 2.184 -0.149 -4.249 -2.700 -2.682 0.963 RESID 118 (E): -1.475 0.476 -2.242 -3.825 -1.886 -0.346 RESID 119 (V): -0.089 0.197 -2.198 -3.551 -3.073 0.295 RESID 120 (S): -0.436 -0.938 -2.750 -2.378 -4.665 -0.376 RESID 121 (E): 1.941 0.021 -4.635 -3.955 -2.987 -0.013 RESID 122 (D): -0.393 0.041 -2.988 -1.664 -1.565 -0.648 RESID 123 (M): 0.831 -0.299 -2.733 -2.620 -2.121 -0.005 RESID 124 (A): 1.179 -0.355 -0.215 -2.277 -3.187 0.516 RESID 125 (L): 2.182 -0.203 -2.552 -2.545 -5.024 -0.390 RESID 126 (T): -1.020 -0.231 -1.399 -3.372 -2.716 -0.787 RESID 127 (D): -1.049 0.053 -2.280 -2.354 -2.354 -0.406 RESID 128 (L): 2.585 0.082 -2.569 -2.518 -4.037 -0.272 RESID 129 (I): 0.642 -0.276 -2.892 -3.676 -4.112 0.052 RESID 130 (A): -1.742 0.230 -1.368 -2.547 -3.252 -0.547 RESID 131 (L): 2.387 0.024 -2.455 -1.800 -2.687 -0.258 RESID 132 (L): -0.357 -0.215 -1.238 -2.902 -3.030 0.480 RESID 133 (Q): 2.554 0.155 -3.852 -2.766 -1.910 0.306 RESID 134 (A): -0.149 -0.029 -1.343 -2.184 -2.690 -0.100 RESID 135 (D): -4.315 0.133 -2.277 -2.781 -2.003 -0.198 RESID 136 (C): -3.181 -0.270 -3.911 -4.763 -1.827 -0.003 RESID 137 (G): -1.212 ----- -2.499 -2.041 ----- 0.210 RESID 138 (F): -0.543 -0.162 -2.965 -3.177 -2.550 -0.535 RESID 139 (D): 7.685 -0.240 -2.367 -2.729 -4.171 3.304 RESID 140 (K): -0.965 -0.105 -3.302 -3.216 -1.788 0.098 RESID 141 (T): 1.492 -0.061 -3.011 -3.791 -2.575 0.174 RESID 142 (K): 0.591 -0.021 -2.839 -3.737 -0.895 -0.088 RESID 143 (H): 5.393 0.386 -2.555 -3.443 0.035 0.044 RESID 144 (D): -0.830 -0.131 -3.085 -2.665 -0.850 -0.186 RESID 145 (L): -0.952 0.049 -2.629 -3.562 -2.146 0.157 RESID 146 (Y): -1.970 -0.507 -1.594 -2.173 -2.459 0.305 RESID 147 (Y): -4.165 0.060 -2.384 -3.567 -4.575 -0.365 RESID 148 (N): 0.566 -0.147 -3.231 -1.528 -4.103 0.134 RESID 149 (M): 4.230 0.148 -2.325 -3.511 -1.379 0.014 RESID 150 (D): 1.895 -0.032 -2.450 -1.281 -3.817 0.184 RESID 151 (I): 1.383 -0.284 -1.950 -2.320 -1.768 0.022 RESID 152 (L): 0.866 -0.036 -4.042 -3.408 -3.301 0.145 RESID 153 (D): -0.790 -0.137 -3.300 -2.216 -2.216 -0.403 RESID 154 (S): -4.565 -0.320 -3.723 -2.573 -2.572 -0.535 RESID 155 (N): 0.692 -0.042 -2.347 -3.293 -2.725 0.248 RESID 156 (R): 0.022 -0.142 -2.392 -2.036 -2.522 -0.154 RESID 157 (T): -1.096 -0.170 -3.229 -2.453 -2.338 -0.307 RESID 158 (Q): 0.033 -0.052 -3.785 -2.417 -1.675 -0.637 RESID 159 (S): 1.426 -0.214 -3.415 -3.014 -2.458 -0.449 RESID 160 (L): -4.618 -0.149 -2.130 -2.506 -4.440 -0.344 RESID 161 (K): -2.551 0.072 -0.657 -3.352 -2.300 -0.145 RESID 162 (E): 2.997 -0.214 -2.473 -2.295 -2.342 0.185 RESID 163 (L): -0.057 -0.244 -3.651 -2.484 -2.131 0.485 RESID 164 (G): -0.828 ----- -2.622 -2.807 ----- 0.156 RESID 165 (L): -1.557 -0.540 -3.238 -1.889 -2.577 -0.282 RESID 166 (K): 1.199 -0.276 -4.683 -3.049 -1.760 0.705 RESID 167 (T): -1.992 -0.238 -3.608 -2.314 -1.976 -0.558 RESID 168 (D): 2.175 -0.293 -2.470 -0.550 -3.854 0.553 RESID 169 (D): 0.943 -0.118 -3.481 -1.518 -2.563 0.054 RESID 170 (L): -1.372 -0.084 -1.640 -3.159 -1.931 -0.418 RESID 171 (L): 0.617 0.101 -3.075 -2.162 -2.868 -0.221 RESID 172 (L): -1.153 0.150 -2.806 -2.895 -1.859 -0.001 RESID 173 (I): -0.004 -0.094 -2.719 -0.920 0.047 0.063 RESID 174 (R): -4.543 -0.045 -1.397 -2.162 -2.482 -0.419 RESID 175 (G): -2.293 ----- -1.284 -1.130 ----- 0.311 RESID 176 (K): 0.755 -0.509 -1.450 -0.097 -5.100 -0.677 RESID 177 (I): 0.673 -0.133 -2.549 -1.949 -2.429 -0.102 RESID 178 (S): -2.839 0.189 -3.904 -5.178 -2.491 -0.293 RESID 179 (N): 2.127 -0.054 -3.371 -2.078 -1.356 0.400 DATA CS_STAT_INFO N RMS: 2.106 ppm Count: 83 Average Difference: 0.013 +/- 2.119 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 90 Average Difference: 0.073 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 2.913 ppm Count: 84 Average Difference: 2.763 +/- 0.930 ppm DATA CS_STAT_INFO CA RMS: 2.809 ppm Count: 84 Average Difference: 2.680 +/- 0.845 ppm DATA CS_STAT_INFO CB RMS: 2.785 ppm Count: 78 Average Difference: 2.548 +/- 1.133 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 83 Average Difference: 0.015 +/- 0.528 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 120.515 2.854 RESID 96 (I): HA 4.028 4.028 4.495 -0.467 RESID 96 (I): C 173.090 173.090 176.458 -3.368 RESID 96 (I): CA 58.179 58.179 60.459 -2.280 RESID 96 (I): CB 35.986 35.986 38.871 -2.885 RESID 96 (I): H 7.966 7.966 8.262 -0.296 RESID 97 (E): N 125.407 125.407 122.022 3.385 RESID 97 (E): HA 4.223 4.223 4.360 -0.137 RESID 97 (E): C 173.962 173.962 175.561 -1.599 RESID 97 (E): CA 53.771 53.771 56.054 -2.284 RESID 97 (E): CB 27.694 27.694 30.188 -2.494 RESID 97 (E): H 8.445 8.445 8.449 -0.004 RESID 98 (G): N 110.529 110.529 109.482 1.047 RESID 98 (G): C 171.069 171.069 173.016 -1.947 RESID 98 (G): CA 42.322 42.322 45.487 -3.165 RESID 98 (G): H 8.333 8.333 8.253 0.080 RESID 99 (R): N 120.647 120.647 120.591 0.056 RESID 99 (R): HA 4.193 4.193 4.397 -0.204 RESID 99 (R): C 173.490 173.490 175.338 -1.848 RESID 99 (R): CA 53.749 53.749 56.587 -2.838 RESID 99 (R): CB 27.949 27.949 30.241 -2.292 RESID 99 (R): H 8.388 8.388 8.382 0.006 RESID 100 (H): N 120.797 120.797 119.851 0.946 RESID 100 (H): HA 5.215 5.215 5.408 -0.193 RESID 100 (H): C 170.919 170.919 174.122 -3.203 RESID 100 (H): CA 51.853 51.853 54.599 -2.746 RESID 100 (H): CB 28.876 28.876 31.787 -2.911 RESID 100 (H): H 8.427 8.427 7.776 0.651 RESID 101 (M): N 118.999 118.999 121.451 -2.452 RESID 101 (M): HA 4.600 4.600 4.856 -0.256 RESID 101 (M): C 170.000 170.000 173.799 -3.799 RESID 101 (M): CA 51.785 51.785 53.920 -2.135 RESID 101 (M): CB 33.540 33.540 36.553 -3.013 RESID 101 (M): H 9.123 9.123 9.055 0.068 RESID 102 (D): N 122.054 122.054 123.071 -1.017 RESID 102 (D): HA 5.491 5.491 5.091 0.400 RESID 102 (D): C 173.413 173.413 175.877 -2.464 RESID 102 (D): CA 50.320 50.320 54.578 -4.258 RESID 102 (D): CB 39.722 39.722 41.420 -1.698 RESID 102 (D): H 8.469 8.469 8.424 0.045 RESID 103 (L): N 122.521 122.521 127.356 -4.835 RESID 103 (L): HA 5.046 5.046 4.910 0.136 RESID 103 (L): C 173.374 173.374 176.466 -3.092 RESID 103 (L): CA 50.607 50.607 53.617 -3.010 RESID 103 (L): CB 43.482 43.482 43.856 -0.374 RESID 103 (L): H 8.906 8.906 8.428 0.478 RESID 104 (T): N 118.388 118.388 121.114 -2.726 RESID 104 (T): HA 4.742 4.742 4.557 0.185 RESID 104 (T): C 169.447 169.447 173.461 -4.014 RESID 104 (T): CA 59.633 59.633 62.409 -2.776 RESID 104 (T): CB 67.582 67.582 69.743 -2.161 RESID 104 (T): H 8.252 8.252 8.160 0.092 RESID 105 (I): N 125.507 125.507 126.307 -0.800 RESID 105 (I): HA 5.101 5.101 4.937 0.164 RESID 105 (I): C 172.181 172.181 174.912 -2.731 RESID 105 (I): CA 55.943 55.943 58.730 -2.787 RESID 105 (I): CB 37.062 37.062 39.621 -2.559 RESID 105 (I): H 8.899 8.899 8.306 0.593 RESID 106 (S): N 121.089 121.089 119.956 1.133 RESID 106 (S): HA 5.069 5.069 5.147 -0.078 RESID 106 (S): C 170.721 170.721 172.868 -2.147 RESID 106 (S): CA 52.959 52.959 56.617 -3.658 RESID 106 (S): CB 61.679 61.679 65.993 -4.314 RESID 106 (S): H 9.002 9.002 9.024 -0.022 RESID 107 (N): N 125.868 125.868 126.845 -0.977 RESID 107 (N): HA 4.979 4.979 4.938 0.041 RESID 107 (N): C 172.989 172.989 175.575 -2.586 RESID 107 (N): CA 49.736 49.736 52.535 -2.799 RESID 107 (N): CB 36.444 36.444 38.578 -2.134 RESID 107 (N): H 8.925 8.925 8.847 0.078 RESID 108 (E): N 125.394 125.394 126.611 -1.217 RESID 108 (E): HA 4.056 4.056 4.114 -0.058 RESID 108 (E): C 175.116 175.116 177.435 -2.319 RESID 108 (E): CA 55.648 55.648 59.267 -3.619 RESID 108 (E): CB 27.700 27.700 29.632 -1.932 RESID 108 (E): H 8.812 8.812 8.331 0.481 RESID 109 (L): N 118.962 118.962 118.934 0.028 RESID 109 (L): HA 4.237 4.237 4.239 -0.002 RESID 109 (L): C 176.749 176.749 178.773 -2.024 RESID 109 (L): CA 54.582 54.582 57.144 -2.562 RESID 109 (L): CB 37.973 37.973 42.571 -4.598 RESID 109 (L): H 8.451 8.451 8.126 0.325 RESID 110 (T): N 106.273 106.273 107.282 -1.009 RESID 110 (T): HA 4.347 4.347 4.443 -0.096 RESID 110 (T): C 173.847 173.847 176.118 -2.271 RESID 110 (T): CA 58.381 58.381 61.892 -3.511 RESID 110 (T): CB 67.866 67.866 70.666 -2.800 RESID 110 (T): H 7.277 7.277 7.585 -0.308 RESID 111 (G): N 111.840 111.840 110.751 1.089 RESID 111 (G): C 171.299 171.299 174.653 -3.354 RESID 111 (G): CA 42.965 42.965 45.151 -2.186 RESID 111 (G): H 8.277 8.277 8.412 -0.135 RESID 112 (E): N 119.781 119.781 120.992 -1.211 RESID 112 (E): HA 4.164 4.164 4.406 -0.242 RESID 112 (E): C 171.995 171.995 175.658 -3.663 RESID 112 (E): CA 53.639 53.639 55.994 -2.355 RESID 112 (E): CB 29.521 29.521 30.914 -1.393 RESID 112 (E): H 7.529 7.529 7.842 -0.313 RESID 113 (I): N 122.444 122.444 121.645 0.799 RESID 113 (I): HA 4.703 4.703 4.405 0.298 RESID 113 (I): C 172.266 172.266 175.799 -3.533 RESID 113 (I): CA 56.970 56.970 59.192 -2.222 RESID 113 (I): CB 37.026 37.026 37.567 -0.541 RESID 113 (I): H 8.171 8.171 8.340 -0.169 RESID 114 (Y): N 128.112 128.112 127.069 1.043 RESID 114 (Y): HA 4.770 4.770 4.705 0.065 RESID 114 (Y): C 171.658 171.658 176.684 -5.026 RESID 114 (Y): CA 53.773 53.773 57.630 -3.857 RESID 114 (Y): CB 38.812 38.812 40.212 -1.400 RESID 114 (Y): H 9.437 9.437 9.106 0.331 RESID 115 (G): N 110.310 110.310 108.274 2.036 RESID 115 (G): C 168.928 168.928 172.558 -3.630 RESID 115 (G): CA 40.748 40.748 43.880 -3.132 RESID 115 (G): H 8.382 8.382 8.704 -0.322 RESID 116 (P): HA 4.636 4.636 4.578 0.058 RESID 116 (P): C 173.928 173.928 176.317 -2.389 RESID 116 (P): CA 59.684 59.684 62.771 -3.087 RESID 116 (P): CB 31.606 31.606 32.017 -0.411 RESID 117 (I): N 123.634 123.634 121.130 2.504 RESID 117 (I): HA 4.341 4.341 4.517 -0.176 RESID 117 (I): C 171.195 171.195 174.885 -3.690 RESID 117 (I): CA 57.024 57.024 59.770 -2.746 RESID 117 (I): CB 37.275 37.275 39.730 -2.455 RESID 117 (I): H 9.534 9.534 8.694 0.840 RESID 118 (E): N 125.901 125.901 127.888 -1.987 RESID 118 (E): HA 5.016 5.016 4.391 0.625 RESID 118 (E): C 173.573 173.573 175.782 -2.209 RESID 118 (E): CA 52.809 52.809 56.195 -3.386 RESID 118 (E): CB 27.887 27.887 29.154 -1.267 RESID 118 (E): H 8.296 8.296 8.674 -0.378 RESID 119 (V): N 119.239 119.239 118.816 0.423 RESID 119 (V): HA 4.615 4.615 4.497 0.118 RESID 119 (V): C 172.108 172.108 174.287 -2.179 RESID 119 (V): CA 55.743 55.743 59.181 -3.438 RESID 119 (V): CB 32.959 32.959 35.505 -2.546 RESID 119 (V): H 8.979 8.979 8.612 0.367 RESID 120 (S): N 114.845 114.845 114.881 -0.036 RESID 120 (S): HA 4.383 4.383 5.279 -0.896 RESID 120 (S): C 173.572 173.572 176.365 -2.793 RESID 120 (S): CA 54.569 54.569 55.670 -1.101 RESID 120 (S): CB 61.278 61.278 65.200 -3.922 RESID 120 (S): H 8.171 8.171 8.438 -0.267 RESID 121 (E): N 124.493 124.493 125.019 -0.526 RESID 121 (E): HA 4.033 4.033 4.072 -0.039 RESID 121 (E): C 171.865 171.865 177.034 -5.169 RESID 121 (E): CA 55.546 55.546 59.040 -3.494 RESID 121 (E): CB 26.688 26.688 29.513 -2.825 RESID 121 (E): H 8.474 8.474 8.674 -0.200 RESID 122 (D): N 114.875 114.875 118.975 -4.100 RESID 122 (D): HA 4.643 4.643 4.641 0.002 RESID 122 (D): C 172.956 172.956 175.664 -2.708 RESID 122 (D): CA 51.240 51.240 53.429 -2.189 RESID 122 (D): CB 38.661 38.661 41.167 -2.506 RESID 122 (D): H 7.755 7.755 7.662 0.093 RESID 123 (M): N 122.256 122.256 120.088 2.168 RESID 123 (M): HA 3.990 3.990 4.392 -0.402 RESID 123 (M): C 172.097 172.097 174.683 -2.586 RESID 123 (M): CA 53.909 53.909 56.068 -2.159 RESID 123 (M): CB 31.724 31.724 34.065 -2.341 RESID 123 (M): H 7.401 7.401 7.398 0.003 RESID 124 (A): N 127.989 127.989 127.003 0.986 RESID 124 (A): HA 4.185 4.185 4.533 -0.348 RESID 124 (A): C 177.582 177.582 178.008 -0.426 RESID 124 (A): CA 49.111 49.111 51.386 -2.275 RESID 124 (A): CB 16.897 16.897 20.193 -3.296 RESID 124 (A): H 8.852 8.852 8.486 0.366 RESID 125 (L): N 124.744 124.744 122.269 2.475 RESID 125 (L): HA 3.810 3.810 4.072 -0.262 RESID 125 (L): C 175.807 175.807 178.395 -2.588 RESID 125 (L): CA 55.705 55.705 58.268 -2.563 RESID 125 (L): CB 37.002 37.002 41.563 -4.561 RESID 125 (L): H 8.624 8.624 8.953 -0.329 RESID 126 (T): N 107.639 107.639 110.898 -3.259 RESID 126 (T): HA 3.747 3.747 4.058 -0.311 RESID 126 (T): C 174.479 174.479 176.374 -1.895 RESID 126 (T): CA 62.482 62.482 65.906 -3.425 RESID 126 (T): CB 65.431 65.431 68.059 -2.628 RESID 126 (T): H 7.704 7.704 8.523 -0.819 RESID 127 (D): N 121.897 121.897 123.185 -1.288 RESID 127 (D): HA 4.600 4.600 4.536 0.064 RESID 127 (D): C 175.970 175.970 178.077 -2.107 RESID 127 (D): CA 54.281 54.281 56.973 -2.692 RESID 127 (D): CB 37.779 37.779 40.017 -2.238 RESID 127 (D): H 7.020 7.020 7.913 -0.893 RESID 128 (L): N 125.095 125.095 122.439 2.656 RESID 128 (L): HA 4.093 4.093 4.020 0.073 RESID 128 (L): C 175.625 175.625 178.037 -2.412 RESID 128 (L): CA 55.275 55.275 57.751 -2.476 RESID 128 (L): CB 37.801 37.801 41.782 -3.982 RESID 128 (L): H 7.775 7.775 8.097 -0.322 RESID 129 (I): N 119.087 119.087 118.417 0.670 RESID 129 (I): HA 3.171 3.171 3.416 -0.245 RESID 129 (I): C 174.699 174.699 177.316 -2.617 RESID 129 (I): CA 61.600 61.600 64.845 -3.245 RESID 129 (I): CB 33.160 33.160 37.480 -4.320 RESID 129 (I): H 8.506 8.506 8.017 0.489 RESID 130 (A): N 121.150 121.150 122.697 -1.547 RESID 130 (A): HA 4.229 4.229 3.992 0.237 RESID 130 (A): C 178.076 178.076 179.449 -1.373 RESID 130 (A): CA 52.675 52.675 55.208 -2.533 RESID 130 (A): CB 15.091 15.091 18.347 -3.256 RESID 130 (A): H 7.414 7.414 7.907 -0.493 RESID 131 (L): N 122.122 122.122 119.696 2.426 RESID 131 (L): HA 4.133 4.133 4.097 0.036 RESID 131 (L): C 175.953 175.953 178.360 -2.407 RESID 131 (L): CA 55.738 55.738 57.434 -1.696 RESID 131 (L): CB 39.175 39.175 41.847 -2.672 RESID 131 (L): H 7.411 7.411 7.643 -0.232 RESID 132 (L): N 118.373 118.373 118.710 -0.337 RESID 132 (L): HA 3.720 3.720 3.902 -0.182 RESID 132 (L): C 178.439 178.439 179.543 -1.104 RESID 132 (L): CA 54.750 54.750 57.546 -2.796 RESID 132 (L): CB 37.945 37.945 40.904 -2.958 RESID 132 (L): H 8.393 8.393 7.920 0.473 RESID 133 (Q): N 121.342 121.342 118.606 2.736 RESID 133 (Q): HA 4.671 4.671 4.418 0.253 RESID 133 (Q): C 174.767 174.767 178.392 -3.625 RESID 133 (Q): CA 55.942 55.942 59.010 -3.068 RESID 133 (Q): CB 26.894 26.894 28.378 -1.484 RESID 133 (Q): H 8.879 8.879 8.442 0.437 RESID 134 (A): N 121.096 121.096 121.022 0.074 RESID 134 (A): HA 4.157 4.157 4.191 -0.034 RESID 134 (A): C 177.346 177.346 178.946 -1.600 RESID 134 (A): CA 52.093 52.093 54.092 -1.999 RESID 134 (A): CB 16.159 16.159 18.657 -2.498 RESID 134 (A): H 7.446 7.446 7.459 -0.013 RESID 135 (D): N 114.176 114.176 117.807 -3.631 RESID 135 (D): HA 4.781 4.781 4.641 0.140 RESID 135 (D): C 175.627 175.627 177.629 -2.002 RESID 135 (D): CA 53.144 53.144 55.966 -2.822 RESID 135 (D): CB 40.130 40.130 42.219 -2.089 RESID 135 (D): H 8.422 8.422 8.639 -0.217 RESID 136 (C): N 114.632 114.632 116.786 -2.154 RESID 136 (C): HA 4.115 4.115 4.375 -0.260 RESID 136 (C): C 171.829 171.829 175.464 -3.635 RESID 136 (C): CA 54.206 54.206 58.526 -4.319 RESID 136 (C): CB 26.851 26.851 29.538 -2.687 RESID 136 (C): H 7.675 7.675 7.593 0.082 RESID 137 (G): N 106.852 106.852 108.396 -1.544 RESID 137 (G): C 171.901 171.901 174.157 -2.256 RESID 137 (G): CA 43.718 43.718 45.800 -2.082 RESID 137 (G): H 7.829 7.829 7.606 0.223 RESID 138 (F): N 120.603 120.603 121.113 -0.510 RESID 138 (F): HA 4.484 4.484 4.319 0.165 RESID 138 (F): C 171.363 171.363 174.317 -2.954 RESID 138 (F): CA 55.646 55.646 58.914 -3.268 RESID 138 (F): CB 38.335 38.335 40.224 -1.889 RESID 138 (F): H 7.339 7.339 7.837 -0.498 RESID 139 (D): N 133.493 133.493 126.964 6.529 RESID 139 (D): HA 4.649 4.649 4.798 -0.149 RESID 139 (D): C 173.524 173.524 175.190 -1.666 RESID 139 (D): CA 49.009 49.009 51.754 -2.745 RESID 139 (D): CB 39.445 39.445 42.761 -3.316 RESID 139 (D): H 10.624 10.624 7.678 2.946 RESID 140 (K): N 124.540 124.540 124.296 0.244 RESID 140 (K): HA 3.972 3.972 4.059 -0.087 RESID 140 (K): C 174.182 174.182 177.322 -3.140 RESID 140 (K): CA 55.738 55.738 58.292 -2.554 RESID 140 (K): CB 29.829 29.829 31.712 -1.883 RESID 140 (K): H 8.858 8.858 8.511 0.347 RESID 141 (T): N 109.766 109.766 110.097 -0.331 RESID 141 (T): HA 4.200 4.200 4.268 -0.068 RESID 141 (T): C 172.694 172.694 175.846 -3.152 RESID 141 (T): CA 60.690 60.690 64.457 -3.767 RESID 141 (T): CB 66.700 66.700 69.178 -2.478 RESID 141 (T): H 8.477 8.477 8.478 -0.001 RESID 142 (K): N 118.834 118.834 117.794 1.040 RESID 142 (K): HA 4.293 4.293 4.348 -0.055 RESID 142 (K): C 173.009 173.009 175.392 -2.383 RESID 142 (K): CA 53.557 53.557 56.116 -2.559 RESID 142 (K): CB 33.173 33.173 34.081 -0.908 RESID 142 (K): H 7.078 7.078 7.443 -0.365 RESID 143 (H): N 121.743 121.743 117.457 4.286 RESID 143 (H): HA 5.411 5.411 5.237 0.174 RESID 143 (H): C 170.614 170.614 173.279 -2.665 RESID 143 (H): CA 51.177 51.177 55.351 -4.174 RESID 143 (H): CB 33.980 33.980 34.025 -0.045 RESID 143 (H): H 8.044 8.044 8.200 -0.156 RESID 144 (D): N 118.538 118.538 119.325 -0.787 RESID 144 (D): HA 5.194 5.194 5.419 -0.225 RESID 144 (D): C 171.326 171.326 174.450 -3.124 RESID 144 (D): CA 50.729 50.729 53.185 -2.456 RESID 144 (D): CB 44.169 44.169 45.694 -1.525 RESID 144 (D): H 9.037 9.037 9.240 -0.203 RESID 145 (L): N 123.222 123.222 123.527 -0.305 RESID 145 (L): HA 5.195 5.195 5.076 0.119 RESID 145 (L): C 172.097 172.097 174.955 -2.858 RESID 145 (L): CA 50.489 50.489 54.093 -3.604 RESID 145 (L): CB 42.073 42.073 44.165 -2.092 RESID 145 (L): H 9.211 9.211 8.915 0.296 RESID 146 (Y): N 124.523 124.523 125.896 -1.373 RESID 146 (Y): HA 5.125 5.125 5.616 -0.491 RESID 146 (Y): C 172.960 172.960 174.488 -1.528 RESID 146 (Y): CA 54.224 54.224 56.204 -1.980 RESID 146 (Y): CB 39.521 39.521 42.268 -2.747 RESID 146 (Y): H 9.729 9.729 9.439 0.290 RESID 147 (Y): N 120.278 120.278 123.048 -2.770 RESID 147 (Y): HA 4.981 4.981 4.958 0.023 RESID 147 (Y): C 172.603 172.603 174.942 -2.339 RESID 147 (Y): CA 53.023 53.023 56.080 -3.057 RESID 147 (Y): CB 37.861 37.861 42.190 -4.329 RESID 147 (Y): H 8.847 8.847 9.195 -0.348 RESID 148 (N): N 127.571 127.571 127.668 -0.097 RESID 148 (N): HA 3.931 3.931 4.081 -0.150 RESID 148 (N): C 171.666 171.666 174.696 -3.030 RESID 148 (N): CA 52.146 52.146 53.947 -1.801 RESID 148 (N): CB 33.744 33.744 37.466 -3.722 RESID 148 (N): H 9.240 9.240 9.271 -0.031 RESID 149 (M): N 114.800 114.800 110.070 4.730 RESID 149 (M): HA 4.332 4.332 4.291 0.041 RESID 149 (M): C 172.569 172.569 174.976 -2.407 RESID 149 (M): CA 53.375 53.375 57.016 -3.641 RESID 149 (M): CB 29.579 29.579 31.316 -1.736 RESID 149 (M): H 8.435 8.435 8.202 0.233 RESID 150 (D): N 120.771 120.771 119.973 0.798 RESID 150 (D): HA 4.901 4.901 4.975 -0.074 RESID 150 (D): C 171.523 171.523 174.208 -2.685 RESID 150 (D): CA 50.774 50.774 52.604 -1.830 RESID 150 (D): CB 40.618 40.618 44.295 -3.677 RESID 150 (D): H 8.049 8.049 7.766 0.283 RESID 151 (I): N 122.426 122.426 120.879 1.547 RESID 151 (I): HA 3.432 3.432 3.844 -0.412 RESID 151 (I): C 173.911 173.911 175.811 -1.900 RESID 151 (I): CA 58.923 58.923 60.753 -1.830 RESID 151 (I): CB 36.323 36.323 38.320 -1.997 RESID 151 (I): H 8.167 8.167 8.173 -0.006 RESID 152 (L): N 130.060 130.060 129.674 0.386 RESID 152 (L): HA 4.347 4.347 4.510 -0.163 RESID 152 (L): C 171.941 171.941 175.705 -3.764 RESID 152 (L): CA 50.434 50.434 53.381 -2.947 RESID 152 (L): CB 39.131 39.131 41.540 -2.409 RESID 152 (L): H 8.879 8.879 8.763 0.116 RESID 153 (D): N 123.724 123.724 123.779 -0.055 RESID 153 (D): HA 4.401 4.401 4.542 -0.141 RESID 153 (D): C 173.776 173.776 177.360 -3.584 RESID 153 (D): CA 51.498 51.498 54.436 -2.938 RESID 153 (D): CB 39.232 39.232 42.069 -2.837 RESID 153 (D): H 8.263 8.263 8.024 0.239 RESID 154 (S): N 118.520 118.520 122.429 -3.909 RESID 154 (S): HA 3.946 3.946 4.324 -0.378 RESID 154 (S): C 171.147 171.147 174.586 -3.439 RESID 154 (S): CA 57.414 57.414 60.034 -2.620 RESID 154 (S): CB 60.625 60.625 63.029 -2.404 RESID 154 (S): H 8.148 8.148 9.031 -0.883 RESID 155 (N): N 117.858 117.858 118.451 -0.593 RESID 155 (N): HA 4.669 4.669 4.759 -0.090 RESID 155 (N): C 173.214 173.214 174.669 -1.455 RESID 155 (N): CA 50.617 50.617 52.548 -1.931 RESID 155 (N): CB 36.386 36.386 39.573 -3.187 RESID 155 (N): H 8.447 8.447 8.231 0.216 RESID 156 (R): N 120.412 120.412 120.297 0.115 RESID 156 (R): HA 4.275 4.275 4.368 -0.093 RESID 156 (R): C 173.254 173.254 175.805 -2.551 RESID 156 (R): CA 54.165 54.165 56.523 -2.358 RESID 156 (R): CB 28.513 28.513 30.301 -1.788 RESID 156 (R): H 7.573 7.573 7.523 0.050 RESID 157 (T): N 111.331 111.331 114.123 -2.792 RESID 157 (T): HA 4.299 4.299 4.428 -0.129 RESID 157 (T): C 171.802 171.802 174.812 -3.010 RESID 157 (T): CA 58.545 58.545 61.272 -2.727 RESID 157 (T): CB 66.406 66.406 68.637 -2.231 RESID 157 (T): H 8.074 8.074 8.500 -0.426 RESID 158 (Q): N 121.132 121.132 120.095 1.037 RESID 158 (Q): HA 4.300 4.300 4.450 -0.150 RESID 158 (Q): C 171.791 171.791 175.292 -3.501 RESID 158 (Q): CA 54.040 54.040 55.931 -1.891 RESID 158 (Q): CB 28.518 28.518 30.495 -1.977 RESID 158 (Q): H 7.212 7.212 7.895 -0.683 RESID 159 (S): N 116.035 116.035 114.664 1.371 RESID 159 (S): HA 4.914 4.914 4.905 0.009 RESID 159 (S): C 172.686 172.686 176.434 -3.748 RESID 159 (S): CA 53.828 53.828 57.471 -3.643 RESID 159 (S): CB 63.291 63.291 64.336 -1.045 RESID 159 (S): H 8.675 8.675 8.956 -0.281 RESID 160 (L): N 117.232 117.232 124.125 -6.893 RESID 160 (L): HA 3.750 3.750 3.895 -0.145 RESID 160 (L): C 176.536 176.536 178.244 -1.708 RESID 160 (L): CA 55.384 55.384 57.993 -2.609 RESID 160 (L): CB 36.695 36.695 41.023 -4.328 RESID 160 (L): H 8.165 8.165 8.905 -0.740 RESID 161 (K): N 117.371 117.371 119.474 -2.103 RESID 161 (K): HA 3.996 3.996 4.062 -0.066 RESID 161 (K): C 177.885 177.885 178.209 -0.324 RESID 161 (K): CA 56.215 56.215 58.794 -2.579 RESID 161 (K): CB 30.046 30.046 31.791 -1.745 RESID 161 (K): H 8.279 8.279 8.271 0.008 RESID 162 (E): N 121.556 121.556 118.911 2.645 RESID 162 (E): HA 3.888 3.888 4.151 -0.263 RESID 162 (E): C 175.783 175.783 178.085 -2.302 RESID 162 (E): CA 56.189 56.189 58.183 -1.994 RESID 162 (E): CB 27.097 27.097 29.409 -2.312 RESID 162 (E): H 7.785 7.785 7.660 0.125 RESID 163 (L): N 118.309 118.309 116.741 1.568 RESID 163 (L): HA 4.077 4.077 4.431 -0.354 RESID 163 (L): C 174.035 174.035 177.127 -3.092 RESID 163 (L): CA 52.855 52.855 54.805 -1.950 RESID 163 (L): CB 39.739 39.739 42.215 -2.476 RESID 163 (L): H 7.761 7.761 7.337 0.424 RESID 164 (G): N 105.113 105.113 105.720 -0.607 RESID 164 (G): C 171.419 171.419 174.742 -3.323 RESID 164 (G): CA 42.400 42.400 45.072 -2.672 RESID 164 (G): H 7.541 7.541 7.234 0.307 RESID 165 (L): N 119.694 119.694 121.525 -1.831 RESID 165 (L): HA 4.099 4.099 4.622 -0.523 RESID 165 (L): C 173.046 173.046 176.222 -3.176 RESID 165 (L): CA 53.143 53.143 55.083 -1.940 RESID 165 (L): CB 39.851 39.851 42.605 -2.754 RESID 165 (L): H 7.092 7.092 7.387 -0.295 RESID 166 (K): N 120.238 120.238 120.043 0.195 RESID 166 (K): HA 4.479 4.479 4.804 -0.325 RESID 166 (K): C 172.130 172.130 176.664 -4.534 RESID 166 (K): CA 51.673 51.673 54.855 -3.182 RESID 166 (K): CB 32.767 32.767 34.519 -1.752 RESID 166 (K): H 8.762 8.762 8.835 -0.073 RESID 167 (T): N 112.584 112.584 113.159 -0.575 RESID 167 (T): HA 4.099 4.099 4.307 -0.208 RESID 167 (T): C 171.075 171.075 174.546 -3.471 RESID 167 (T): CA 61.596 61.596 64.192 -2.596 RESID 167 (T): CB 66.846 66.846 68.392 -1.546 RESID 167 (T): H 8.193 8.193 8.593 -0.400 RESID 168 (D): N 120.502 120.502 118.430 2.072 RESID 168 (D): HA 4.449 4.449 4.744 -0.295 RESID 168 (D): C 172.811 172.811 174.702 -1.891 RESID 168 (D): CA 53.643 53.643 53.223 0.420 RESID 168 (D): CB 36.760 36.760 41.744 -4.984 RESID 168 (D): H 8.875 8.875 8.078 0.797 RESID 169 (D): N 121.364 121.364 120.199 1.165 RESID 169 (D): HA 4.816 4.816 5.013 -0.197 RESID 169 (D): C 171.282 171.282 174.630 -3.348 RESID 169 (D): CA 52.436 52.436 53.684 -1.248 RESID 169 (D): CB 40.506 40.506 43.572 -3.066 RESID 169 (D): H 7.871 7.871 7.843 0.028 RESID 170 (L): N 121.018 121.018 122.731 -1.713 RESID 170 (L): HA 5.205 5.205 5.207 -0.002 RESID 170 (L): C 173.496 173.496 175.115 -1.619 RESID 170 (L): CA 50.766 50.766 53.915 -3.149 RESID 170 (L): CB 42.906 42.906 44.664 -1.758 RESID 170 (L): H 8.097 8.097 8.614 -0.517 RESID 171 (L): N 124.862 124.862 124.315 0.547 RESID 171 (L): HA 5.173 5.173 5.073 0.100 RESID 171 (L): C 172.309 172.309 175.331 -3.022 RESID 171 (L): CA 50.683 50.683 52.935 -2.252 RESID 171 (L): CB 42.003 42.003 44.555 -2.552 RESID 171 (L): H 8.832 8.832 9.027 -0.195 RESID 172 (L): N 120.993 120.993 122.172 -1.179 RESID 172 (L): HA 5.442 5.442 5.340 0.102 RESID 172 (L): C 173.470 173.470 176.076 -2.606 RESID 172 (L): CA 50.643 50.643 53.397 -2.753 RESID 172 (L): CB 42.887 42.887 45.540 -2.653 RESID 172 (L): H 8.749 8.749 8.868 -0.119 RESID 173 (I): N 122.853 122.853 122.242 0.611 RESID 173 (I): HA 4.767 4.767 4.859 -0.092 RESID 173 (I): C 172.167 172.167 174.905 -2.738 RESID 173 (I): CA 58.772 58.772 59.532 -0.760 RESID 173 (I): CB 37.255 37.255 37.320 -0.065 RESID 173 (I): H 8.995 8.995 8.807 0.188 RESID 174 (R): N 123.857 123.857 126.986 -3.129 RESID 174 (R): HA 4.677 4.677 4.765 -0.088 RESID 174 (R): C 172.976 172.976 174.925 -1.949 RESID 174 (R): CA 51.432 51.432 53.492 -2.060 RESID 174 (R): CB 32.071 32.071 35.014 -2.943 RESID 174 (R): H 8.719 8.719 9.266 -0.547 RESID 175 (G): N 107.316 107.316 108.621 -1.305 RESID 175 (G): C 171.907 171.907 174.033 -2.126 RESID 175 (G): CA 42.856 42.856 44.386 -1.530 RESID 175 (G): H 8.819 8.819 8.623 0.196 RESID 176 (K): N 123.236 123.236 124.133 -0.897 RESID 176 (K): HA 4.186 4.186 4.432 -0.246 RESID 176 (K): C 174.264 174.264 177.243 -2.979 RESID 176 (K): CA 54.457 54.457 55.760 -1.303 RESID 176 (K): CB 30.881 30.881 32.994 -2.113 RESID 176 (K): H 7.892 7.892 8.234 -0.342 RESID 177 (I): N 123.107 123.107 124.577 -1.470 RESID 177 (I): HA 4.125 4.125 4.220 -0.095 RESID 177 (I): C 173.624 173.624 176.262 -2.638 RESID 177 (I): CA 58.457 58.457 61.510 -3.053 RESID 177 (I): CB 35.974 35.974 37.326 -1.352 RESID 177 (I): H 8.336 8.336 8.517 -0.181 RESID 178 (S): N 119.794 119.794 122.522 -2.728 RESID 178 (S): HA 4.412 4.412 4.704 -0.292 RESID 178 (S): C 171.390 171.390 173.151 -1.761 RESID 178 (S): CA 55.133 55.133 57.648 -2.515 RESID 178 (S): CB 61.209 61.209 64.983 -3.774 RESID 178 (S): H 8.321 8.321 8.428 -0.107 RESID 179 (N): N 121.785 121.785 120.107 1.678 RESID 179 (N): HA 4.739 4.739 4.952 -0.213 RESID 179 (N): C 171.591 171.591 174.434 -2.843 RESID 179 (N): CA 50.627 50.627 52.889 -2.262 RESID 179 (N): CB 36.475 36.475 39.350 -2.875 RESID 179 (N): H 8.434 8.434 8.555 -0.121 N HA C CA CB H RESID 97 (E): 3.385 -0.137 -1.599 -2.284 -2.494 -0.004 RESID 98 (G): 1.047 ----- -1.947 -3.165 ----- 0.080 RESID 99 (R): 0.056 -0.204 -1.848 -2.838 -2.292 0.006 RESID 100 (H): 0.946 -0.193 -3.203 -2.746 -2.911 0.651 RESID 101 (M): -2.452 -0.256 -3.799 -2.135 -3.013 0.068 RESID 102 (D): -1.017 0.400 -2.464 -4.258 -1.698 0.045 RESID 103 (L): -4.835 0.136 -3.092 -3.010 -0.374 0.478 RESID 104 (T): -2.726 0.185 -4.014 -2.776 -2.161 0.092 RESID 105 (I): -0.800 0.164 -2.731 -2.787 -2.559 0.593 RESID 106 (S): 1.133 -0.078 -2.147 -3.658 -4.314 -0.022 RESID 107 (N): -0.977 0.041 -2.586 -2.799 -2.134 0.078 RESID 108 (E): -1.217 -0.058 -2.319 -3.619 -1.932 0.481 RESID 109 (L): 0.028 -0.002 -2.024 -2.562 -4.598 0.325 RESID 110 (T): -1.009 -0.096 -2.271 -3.511 -2.800 -0.308 RESID 111 (G): 1.089 ----- -3.354 -2.186 ----- -0.135 RESID 112 (E): -1.211 -0.242 -3.663 -2.355 -1.393 -0.313 RESID 113 (I): 0.799 0.298 -3.533 -2.222 -0.541 -0.169 RESID 114 (Y): 1.043 0.065 -5.026 -3.857 -1.400 0.331 RESID 115 (G): 2.036 ----- -3.630 -3.132 ----- -0.322 RESID 116 (P): ----- 0.058 -2.389 -3.087 -0.411 ----- RESID 117 (I): 2.504 -0.176 -3.690 -2.746 -2.455 0.840 RESID 118 (E): -1.987 0.625 -2.209 -3.386 -1.267 -0.378 RESID 119 (V): 0.423 0.118 -2.179 -3.438 -2.546 0.367 RESID 120 (S): -0.036 -0.896 -2.793 -1.101 -3.922 -0.267 RESID 121 (E): -0.526 -0.039 -5.169 -3.494 -2.825 -0.200 RESID 122 (D): -4.100 0.002 -2.708 -2.189 -2.506 0.093 RESID 123 (M): 2.168 -0.402 -2.586 -2.159 -2.341 0.003 RESID 124 (A): 0.986 -0.348 -0.426 -2.275 -3.296 0.366 RESID 125 (L): 2.475 -0.262 -2.588 -2.563 -4.561 -0.329 RESID 126 (T): -3.259 -0.311 -1.895 -3.425 -2.628 -0.819 RESID 127 (D): -1.288 0.064 -2.107 -2.692 -2.238 -0.893 RESID 128 (L): 2.656 0.073 -2.412 -2.476 -3.982 -0.322 RESID 129 (I): 0.670 -0.245 -2.617 -3.245 -4.320 0.489 RESID 130 (A): -1.547 0.237 -1.373 -2.533 -3.256 -0.493 RESID 131 (L): 2.426 0.036 -2.407 -1.696 -2.672 -0.232 RESID 132 (L): -0.337 -0.182 -1.104 -2.796 -2.958 0.473 RESID 133 (Q): 2.736 0.253 -3.625 -3.068 -1.484 0.437 RESID 134 (A): 0.074 -0.034 -1.600 -1.999 -2.498 -0.013 RESID 135 (D): -3.631 0.140 -2.002 -2.822 -2.089 -0.217 RESID 136 (C): -2.154 -0.260 -3.635 -4.319 -2.687 0.082 RESID 137 (G): -1.544 ----- -2.256 -2.082 ----- 0.223 RESID 138 (F): -0.510 0.165 -2.954 -3.268 -1.889 -0.498 RESID 139 (D): 6.529 -0.149 -1.666 -2.745 -3.316 2.946 RESID 140 (K): 0.244 -0.087 -3.140 -2.554 -1.883 0.347 RESID 141 (T): -0.331 -0.068 -3.152 -3.767 -2.478 -0.001 RESID 142 (K): 1.040 -0.055 -2.383 -2.559 -0.908 -0.365 RESID 143 (H): 4.286 0.174 -2.665 -4.174 -0.045 -0.156 RESID 144 (D): -0.787 -0.225 -3.124 -2.456 -1.525 -0.203 RESID 145 (L): -0.305 0.119 -2.858 -3.604 -2.092 0.296 RESID 146 (Y): -1.373 -0.491 -1.528 -1.980 -2.747 0.290 RESID 147 (Y): -2.770 0.023 -2.339 -3.057 -4.329 -0.348 RESID 148 (N): -0.097 -0.150 -3.030 -1.801 -3.722 -0.031 RESID 149 (M): 4.730 0.041 -2.407 -3.641 -1.736 0.233 RESID 150 (D): 0.798 -0.074 -2.685 -1.830 -3.677 0.283 RESID 151 (I): 1.547 -0.412 -1.900 -1.830 -1.997 -0.006 RESID 152 (L): 0.386 -0.163 -3.764 -2.947 -2.409 0.116 RESID 153 (D): -0.055 -0.141 -3.584 -2.938 -2.837 0.239 RESID 154 (S): -3.909 -0.378 -3.439 -2.620 -2.404 -0.883 RESID 155 (N): -0.593 -0.090 -1.455 -1.931 -3.187 0.216 RESID 156 (R): 0.115 -0.093 -2.551 -2.358 -1.788 0.050 RESID 157 (T): -2.792 -0.129 -3.010 -2.727 -2.231 -0.426 RESID 158 (Q): 1.037 -0.150 -3.501 -1.891 -1.977 -0.683 RESID 159 (S): 1.371 0.009 -3.748 -3.643 -1.045 -0.281 RESID 160 (L): -6.893 -0.145 -1.708 -2.609 -4.328 -0.740 RESID 161 (K): -2.103 -0.066 -0.324 -2.579 -1.745 0.008 RESID 162 (E): 2.645 -0.263 -2.302 -1.994 -2.312 0.125 RESID 163 (L): 1.568 -0.354 -3.092 -1.950 -2.476 0.424 RESID 164 (G): -0.607 ----- -3.323 -2.672 ----- 0.307 RESID 165 (L): -1.831 -0.523 -3.176 -1.940 -2.754 -0.295 RESID 166 (K): 0.195 -0.325 -4.534 -3.182 -1.752 -0.073 RESID 167 (T): -0.575 -0.208 -3.471 -2.596 -1.546 -0.400 RESID 168 (D): 2.072 -0.295 -1.891 0.420 -4.984 0.797 RESID 169 (D): 1.165 -0.197 -3.348 -1.248 -3.066 0.028 RESID 170 (L): -1.713 -0.002 -1.619 -3.149 -1.758 -0.517 RESID 171 (L): 0.547 0.100 -3.022 -2.252 -2.552 -0.195 RESID 172 (L): -1.179 0.102 -2.606 -2.753 -2.653 -0.119 RESID 173 (I): 0.611 -0.092 -2.738 -0.760 -0.065 0.188 RESID 174 (R): -3.129 -0.088 -1.949 -2.060 -2.943 -0.547 RESID 175 (G): -1.305 ----- -2.126 -1.530 ----- 0.196 RESID 176 (K): -0.897 -0.246 -2.979 -1.303 -2.113 -0.342 RESID 177 (I): -1.470 -0.095 -2.638 -3.053 -1.352 -0.181 RESID 178 (S): -2.728 -0.292 -1.761 -2.515 -3.774 -0.107 RESID 179 (N): 1.678 -0.213 -2.843 -2.262 -2.875 -0.121 DATA CS_STAT_INFO N RMS: 2.179 ppm Count: 83 Average Difference: 0.127 +/- 2.189 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 90 Average Difference: 0.081 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 2.813 ppm Count: 84 Average Difference: 2.675 +/- 0.875 ppm DATA CS_STAT_INFO CA RMS: 2.733 ppm Count: 84 Average Difference: 2.620 +/- 0.783 ppm DATA CS_STAT_INFO CB RMS: 2.669 ppm Count: 78 Average Difference: 2.458 +/- 1.048 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 83 Average Difference: -0.005 +/- 0.491 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 122.626 0.743 RESID 96 (I): HA 4.028 4.028 4.300 -0.272 RESID 96 (I): C 173.090 173.090 174.821 -1.731 RESID 96 (I): CA 58.179 58.179 61.155 -2.976 RESID 96 (I): CB 35.986 35.986 38.706 -2.720 RESID 96 (I): H 7.966 7.966 7.776 0.190 RESID 97 (E): N 125.407 125.407 125.363 0.044 RESID 97 (E): HA 4.223 4.223 4.514 -0.291 RESID 97 (E): C 173.962 173.962 176.358 -2.396 RESID 97 (E): CA 53.771 53.771 55.666 -1.895 RESID 97 (E): CB 27.694 27.694 29.648 -1.954 RESID 97 (E): H 8.445 8.445 8.781 -0.336 RESID 98 (G): N 110.529 110.529 111.373 -0.844 RESID 98 (G): C 171.069 171.069 173.779 -2.710 RESID 98 (G): CA 42.322 42.322 46.211 -3.889 RESID 98 (G): H 8.333 8.333 9.035 -0.702 RESID 99 (R): N 120.647 120.647 116.919 3.728 RESID 99 (R): HA 4.193 4.193 4.642 -0.449 RESID 99 (R): C 173.490 173.490 175.429 -1.939 RESID 99 (R): CA 53.749 53.749 53.897 -0.148 RESID 99 (R): CB 27.949 27.949 32.528 -4.579 RESID 99 (R): H 8.388 8.388 7.810 0.578 RESID 100 (H): N 120.797 120.797 118.823 1.974 RESID 100 (H): HA 5.215 5.215 5.052 0.163 RESID 100 (H): C 170.919 170.919 175.392 -4.473 RESID 100 (H): CA 51.853 51.853 55.744 -3.891 RESID 100 (H): CB 28.876 28.876 30.929 -2.053 RESID 100 (H): H 8.427 8.427 8.411 0.016 RESID 101 (M): N 118.999 118.999 118.660 0.339 RESID 101 (M): HA 4.600 4.600 4.772 -0.172 RESID 101 (M): C 170.000 170.000 173.937 -3.937 RESID 101 (M): CA 51.785 51.785 54.288 -2.503 RESID 101 (M): CB 33.540 33.540 36.511 -2.971 RESID 101 (M): H 9.123 9.123 8.990 0.133 RESID 102 (D): N 122.054 122.054 123.079 -1.025 RESID 102 (D): HA 5.491 5.491 5.315 0.176 RESID 102 (D): C 173.413 173.413 175.535 -2.122 RESID 102 (D): CA 50.320 50.320 53.390 -3.070 RESID 102 (D): CB 39.722 39.722 41.637 -1.915 RESID 102 (D): H 8.469 8.469 8.555 -0.086 RESID 103 (L): N 122.521 122.521 125.771 -3.250 RESID 103 (L): HA 5.046 5.046 4.658 0.388 RESID 103 (L): C 173.374 173.374 176.612 -3.238 RESID 103 (L): CA 50.607 50.607 53.198 -2.591 RESID 103 (L): CB 43.482 43.482 43.685 -0.203 RESID 103 (L): H 8.906 8.906 8.839 0.067 RESID 104 (T): N 118.388 118.388 120.967 -2.579 RESID 104 (T): HA 4.742 4.742 4.677 0.065 RESID 104 (T): C 169.447 169.447 173.542 -4.095 RESID 104 (T): CA 59.633 59.633 62.502 -2.869 RESID 104 (T): CB 67.582 67.582 69.818 -2.236 RESID 104 (T): H 8.252 8.252 8.234 0.018 RESID 105 (I): N 125.507 125.507 125.617 -0.110 RESID 105 (I): HA 5.101 5.101 4.907 0.194 RESID 105 (I): C 172.181 172.181 175.038 -2.857 RESID 105 (I): CA 55.943 55.943 59.044 -3.101 RESID 105 (I): CB 37.062 37.062 39.707 -2.645 RESID 105 (I): H 8.899 8.899 8.193 0.706 RESID 106 (S): N 121.089 121.089 120.363 0.726 RESID 106 (S): HA 5.069 5.069 5.020 0.049 RESID 106 (S): C 170.721 170.721 172.721 -2.000 RESID 106 (S): CA 52.959 52.959 56.819 -3.860 RESID 106 (S): CB 61.679 61.679 66.093 -4.414 RESID 106 (S): H 9.002 9.002 9.240 -0.238 RESID 107 (N): N 125.868 125.868 126.506 -0.638 RESID 107 (N): HA 4.979 4.979 5.098 -0.119 RESID 107 (N): C 172.989 172.989 175.434 -2.445 RESID 107 (N): CA 49.736 49.736 52.585 -2.849 RESID 107 (N): CB 36.444 36.444 38.753 -2.309 RESID 107 (N): H 8.925 8.925 9.130 -0.205 RESID 108 (E): N 125.394 125.394 125.534 -0.140 RESID 108 (E): HA 4.056 4.056 4.115 -0.059 RESID 108 (E): C 175.116 175.116 177.082 -1.966 RESID 108 (E): CA 55.648 55.648 58.512 -2.864 RESID 108 (E): CB 27.700 27.700 29.463 -1.763 RESID 108 (E): H 8.812 8.812 8.335 0.477 RESID 109 (L): N 118.962 118.962 117.457 1.505 RESID 109 (L): HA 4.237 4.237 4.289 -0.052 RESID 109 (L): C 176.749 176.749 178.545 -1.796 RESID 109 (L): CA 54.582 54.582 56.693 -2.111 RESID 109 (L): CB 37.973 37.973 42.732 -4.759 RESID 109 (L): H 8.451 8.451 7.612 0.839 RESID 110 (T): N 106.273 106.273 106.705 -0.432 RESID 110 (T): HA 4.347 4.347 4.460 -0.113 RESID 110 (T): C 173.847 173.847 176.118 -2.271 RESID 110 (T): CA 58.381 58.381 61.876 -3.495 RESID 110 (T): CB 67.866 67.866 71.305 -3.439 RESID 110 (T): H 7.277 7.277 7.619 -0.342 RESID 111 (G): N 111.840 111.840 111.738 0.102 RESID 111 (G): C 171.299 171.299 174.821 -3.522 RESID 111 (G): CA 42.965 42.965 45.191 -2.226 RESID 111 (G): H 8.277 8.277 8.421 -0.144 RESID 112 (E): N 119.781 119.781 121.276 -1.495 RESID 112 (E): HA 4.164 4.164 4.485 -0.321 RESID 112 (E): C 171.995 171.995 175.406 -3.411 RESID 112 (E): CA 53.639 53.639 56.198 -2.559 RESID 112 (E): CB 29.521 29.521 30.987 -1.466 RESID 112 (E): H 7.529 7.529 7.930 -0.401 RESID 113 (I): N 122.444 122.444 120.080 2.364 RESID 113 (I): HA 4.703 4.703 4.458 0.245 RESID 113 (I): C 172.266 172.266 175.534 -3.268 RESID 113 (I): CA 56.970 56.970 60.206 -3.236 RESID 113 (I): CB 37.026 37.026 39.955 -2.929 RESID 113 (I): H 8.171 8.171 8.248 -0.077 RESID 114 (Y): N 128.112 128.112 126.382 1.730 RESID 114 (Y): HA 4.770 4.770 4.724 0.046 RESID 114 (Y): C 171.658 171.658 176.765 -5.107 RESID 114 (Y): CA 53.773 53.773 57.849 -4.076 RESID 114 (Y): CB 38.812 38.812 40.819 -2.007 RESID 114 (Y): H 9.437 9.437 9.050 0.387 RESID 115 (G): N 110.310 110.310 108.191 2.119 RESID 115 (G): C 168.928 168.928 172.559 -3.631 RESID 115 (G): CA 40.748 40.748 43.874 -3.126 RESID 115 (G): H 8.382 8.382 8.756 -0.374 RESID 116 (P): HA 4.636 4.636 4.511 0.125 RESID 116 (P): C 173.928 173.928 176.252 -2.324 RESID 116 (P): CA 59.684 59.684 62.751 -3.067 RESID 116 (P): CB 31.606 31.606 31.768 -0.162 RESID 117 (I): N 123.634 123.634 120.922 2.712 RESID 117 (I): HA 4.341 4.341 4.597 -0.256 RESID 117 (I): C 171.195 171.195 174.900 -3.705 RESID 117 (I): CA 57.024 57.024 59.593 -2.569 RESID 117 (I): CB 37.275 37.275 40.122 -2.847 RESID 117 (I): H 9.534 9.534 8.677 0.857 RESID 118 (E): N 125.901 125.901 126.336 -0.435 RESID 118 (E): HA 5.016 5.016 4.780 0.236 RESID 118 (E): C 173.573 173.573 175.660 -2.087 RESID 118 (E): CA 52.809 52.809 55.142 -2.333 RESID 118 (E): CB 27.887 27.887 29.044 -1.157 RESID 118 (E): H 8.296 8.296 8.549 -0.253 RESID 119 (V): N 119.239 119.239 117.684 1.555 RESID 119 (V): HA 4.615 4.615 4.318 0.297 RESID 119 (V): C 172.108 172.108 174.111 -2.003 RESID 119 (V): CA 55.743 55.743 59.008 -3.265 RESID 119 (V): CB 32.959 32.959 35.344 -2.385 RESID 119 (V): H 8.979 8.979 8.641 0.338 RESID 120 (S): N 114.845 114.845 114.727 0.118 RESID 120 (S): HA 4.383 4.383 5.140 -0.757 RESID 120 (S): C 173.572 173.572 176.245 -2.673 RESID 120 (S): CA 54.569 54.569 55.923 -1.354 RESID 120 (S): CB 61.278 61.278 65.249 -3.971 RESID 120 (S): H 8.171 8.171 8.662 -0.491 RESID 121 (E): N 124.493 124.493 125.035 -0.542 RESID 121 (E): HA 4.033 4.033 4.107 -0.074 RESID 121 (E): C 171.865 171.865 176.794 -4.929 RESID 121 (E): CA 55.546 55.546 58.874 -3.329 RESID 121 (E): CB 26.688 26.688 29.537 -2.849 RESID 121 (E): H 8.474 8.474 8.602 -0.128 RESID 122 (D): N 114.875 114.875 118.966 -4.091 RESID 122 (D): HA 4.643 4.643 4.615 0.028 RESID 122 (D): C 172.956 172.956 175.852 -2.896 RESID 122 (D): CA 51.240 51.240 53.507 -2.267 RESID 122 (D): CB 38.661 38.661 41.182 -2.521 RESID 122 (D): H 7.755 7.755 7.668 0.087 RESID 123 (M): N 122.256 122.256 120.228 2.028 RESID 123 (M): HA 3.990 3.990 4.310 -0.320 RESID 123 (M): C 172.097 172.097 174.756 -2.659 RESID 123 (M): CA 53.909 53.909 56.404 -2.495 RESID 123 (M): CB 31.724 31.724 33.751 -2.027 RESID 123 (M): H 7.401 7.401 7.349 0.052 RESID 124 (A): N 127.989 127.989 126.741 1.248 RESID 124 (A): HA 4.185 4.185 4.566 -0.381 RESID 124 (A): C 177.582 177.582 177.707 -0.125 RESID 124 (A): CA 49.111 49.111 51.262 -2.151 RESID 124 (A): CB 16.897 16.897 20.168 -3.271 RESID 124 (A): H 8.852 8.852 8.404 0.448 RESID 125 (L): N 124.744 124.744 122.321 2.423 RESID 125 (L): HA 3.810 3.810 4.067 -0.257 RESID 125 (L): C 175.807 175.807 178.246 -2.439 RESID 125 (L): CA 55.705 55.705 58.437 -2.732 RESID 125 (L): CB 37.002 37.002 42.026 -5.024 RESID 125 (L): H 8.624 8.624 9.003 -0.379 RESID 126 (T): N 107.639 107.639 109.480 -1.841 RESID 126 (T): HA 3.747 3.747 4.041 -0.294 RESID 126 (T): C 174.479 174.479 176.241 -1.762 RESID 126 (T): CA 62.482 62.482 65.912 -3.430 RESID 126 (T): CB 65.431 65.431 67.803 -2.372 RESID 126 (T): H 7.704 7.704 8.527 -0.823 RESID 127 (D): N 121.897 121.897 122.545 -0.648 RESID 127 (D): HA 4.600 4.600 4.538 0.062 RESID 127 (D): C 175.970 175.970 178.157 -2.187 RESID 127 (D): CA 54.281 54.281 56.807 -2.526 RESID 127 (D): CB 37.779 37.779 40.153 -2.374 RESID 127 (D): H 7.020 7.020 7.419 -0.399 RESID 128 (L): N 125.095 125.095 122.607 2.488 RESID 128 (L): HA 4.093 4.093 4.045 0.048 RESID 128 (L): C 175.625 175.625 178.249 -2.624 RESID 128 (L): CA 55.275 55.275 57.839 -2.564 RESID 128 (L): CB 37.801 37.801 41.899 -4.098 RESID 128 (L): H 7.775 7.775 8.095 -0.320 RESID 129 (I): N 119.087 119.087 118.545 0.542 RESID 129 (I): HA 3.171 3.171 3.672 -0.501 RESID 129 (I): C 174.699 174.699 177.617 -2.918 RESID 129 (I): CA 61.600 61.600 65.439 -3.839 RESID 129 (I): CB 33.160 33.160 37.346 -4.186 RESID 129 (I): H 8.506 8.506 8.514 -0.008 RESID 130 (A): N 121.150 121.150 123.182 -2.032 RESID 130 (A): HA 4.229 4.229 4.052 0.177 RESID 130 (A): C 178.076 178.076 179.512 -1.436 RESID 130 (A): CA 52.675 52.675 55.219 -2.545 RESID 130 (A): CB 15.091 15.091 18.017 -2.926 RESID 130 (A): H 7.414 7.414 7.789 -0.375 RESID 131 (L): N 122.122 122.122 119.726 2.396 RESID 131 (L): HA 4.133 4.133 4.038 0.095 RESID 131 (L): C 175.953 175.953 178.510 -2.557 RESID 131 (L): CA 55.738 55.738 57.796 -2.058 RESID 131 (L): CB 39.175 39.175 42.197 -3.022 RESID 131 (L): H 7.411 7.411 7.703 -0.292 RESID 132 (L): N 118.373 118.373 119.039 -0.666 RESID 132 (L): HA 3.720 3.720 3.903 -0.183 RESID 132 (L): C 178.439 178.439 179.706 -1.267 RESID 132 (L): CA 54.750 54.750 57.698 -2.948 RESID 132 (L): CB 37.945 37.945 41.340 -3.395 RESID 132 (L): H 8.393 8.393 8.272 0.121 RESID 133 (Q): N 121.342 121.342 118.443 2.899 RESID 133 (Q): HA 4.671 4.671 4.265 0.406 RESID 133 (Q): C 174.767 174.767 178.473 -3.706 RESID 133 (Q): CA 55.942 55.942 58.916 -2.974 RESID 133 (Q): CB 26.894 26.894 28.540 -1.646 RESID 133 (Q): H 8.879 8.879 8.706 0.173 RESID 134 (A): N 121.096 121.096 121.219 -0.123 RESID 134 (A): HA 4.157 4.157 4.167 -0.010 RESID 134 (A): C 177.346 177.346 178.644 -1.298 RESID 134 (A): CA 52.093 52.093 54.104 -2.011 RESID 134 (A): CB 16.159 16.159 18.637 -2.478 RESID 134 (A): H 7.446 7.446 7.368 0.078 RESID 135 (D): N 114.176 114.176 118.272 -4.096 RESID 135 (D): HA 4.781 4.781 4.651 0.130 RESID 135 (D): C 175.627 175.627 177.805 -2.178 RESID 135 (D): CA 53.144 53.144 56.416 -3.272 RESID 135 (D): CB 40.130 40.130 42.096 -1.966 RESID 135 (D): H 8.422 8.422 8.605 -0.183 RESID 136 (C): N 114.632 114.632 116.153 -1.521 RESID 136 (C): HA 4.115 4.115 3.626 0.489 RESID 136 (C): C 171.829 171.829 175.646 -3.817 RESID 136 (C): CA 54.206 54.206 59.010 -4.804 RESID 136 (C): CB 26.851 26.851 27.310 -0.459 RESID 136 (C): H 7.675 7.675 7.476 0.199 RESID 137 (G): N 106.852 106.852 107.502 -0.650 RESID 137 (G): C 171.901 171.901 174.102 -2.201 RESID 137 (G): CA 43.718 43.718 45.684 -1.966 RESID 137 (G): H 7.829 7.829 7.649 0.180 RESID 138 (F): N 120.603 120.603 121.753 -1.150 RESID 138 (F): HA 4.484 4.484 4.250 0.234 RESID 138 (F): C 171.363 171.363 174.194 -2.831 RESID 138 (F): CA 55.646 55.646 56.909 -1.263 RESID 138 (F): CB 38.335 38.335 39.237 -0.902 RESID 138 (F): H 7.339 7.339 7.890 -0.551 RESID 139 (D): N 133.493 133.493 128.604 4.889 RESID 139 (D): HA 4.649 4.649 4.604 0.045 RESID 139 (D): C 173.524 173.524 176.354 -2.830 RESID 139 (D): CA 49.009 49.009 52.210 -3.201 RESID 139 (D): CB 39.445 39.445 41.597 -2.152 RESID 139 (D): H 10.624 10.624 8.047 2.577 RESID 140 (K): N 124.540 124.540 124.925 -0.385 RESID 140 (K): HA 3.972 3.972 3.648 0.324 RESID 140 (K): C 174.182 174.182 177.162 -2.980 RESID 140 (K): CA 55.738 55.738 58.053 -2.316 RESID 140 (K): CB 29.829 29.829 31.596 -1.767 RESID 140 (K): H 8.858 8.858 8.002 0.856 RESID 141 (T): N 109.766 109.766 109.885 -0.119 RESID 141 (T): HA 4.200 4.200 4.225 -0.025 RESID 141 (T): C 172.694 172.694 176.046 -3.352 RESID 141 (T): CA 60.690 60.690 64.158 -3.468 RESID 141 (T): CB 66.700 66.700 69.071 -2.371 RESID 141 (T): H 8.477 8.477 8.307 0.170 RESID 142 (K): N 118.834 118.834 118.573 0.261 RESID 142 (K): HA 4.293 4.293 4.293 -0.000 RESID 142 (K): C 173.009 173.009 175.806 -2.797 RESID 142 (K): CA 53.557 53.557 57.149 -3.592 RESID 142 (K): CB 33.173 33.173 34.355 -1.182 RESID 142 (K): H 7.078 7.078 7.552 -0.474 RESID 143 (H): N 121.743 121.743 116.845 4.898 RESID 143 (H): HA 5.411 5.411 5.022 0.389 RESID 143 (H): C 170.614 170.614 173.543 -2.929 RESID 143 (H): CA 51.177 51.177 55.511 -4.334 RESID 143 (H): CB 33.980 33.980 33.698 0.282 RESID 143 (H): H 8.044 8.044 8.152 -0.108 RESID 144 (D): N 118.538 118.538 119.614 -1.076 RESID 144 (D): HA 5.194 5.194 5.330 -0.136 RESID 144 (D): C 171.326 171.326 174.465 -3.139 RESID 144 (D): CA 50.729 50.729 53.452 -2.723 RESID 144 (D): CB 44.169 44.169 45.480 -1.312 RESID 144 (D): H 9.037 9.037 9.215 -0.178 RESID 145 (L): N 123.222 123.222 124.221 -0.999 RESID 145 (L): HA 5.195 5.195 4.940 0.255 RESID 145 (L): C 172.097 172.097 174.860 -2.763 RESID 145 (L): CA 50.489 50.489 53.952 -3.463 RESID 145 (L): CB 42.073 42.073 44.058 -1.985 RESID 145 (L): H 9.211 9.211 9.003 0.208 RESID 146 (Y): N 124.523 124.523 125.729 -1.206 RESID 146 (Y): HA 5.125 5.125 5.589 -0.464 RESID 146 (Y): C 172.960 172.960 174.566 -1.606 RESID 146 (Y): CA 54.224 54.224 56.196 -1.972 RESID 146 (Y): CB 39.521 39.521 42.001 -2.480 RESID 146 (Y): H 9.729 9.729 9.358 0.371 RESID 147 (Y): N 120.278 120.278 122.513 -2.235 RESID 147 (Y): HA 4.981 4.981 4.970 0.011 RESID 147 (Y): C 172.603 172.603 174.874 -2.271 RESID 147 (Y): CA 53.023 53.023 56.145 -3.123 RESID 147 (Y): CB 37.861 37.861 42.272 -4.410 RESID 147 (Y): H 8.847 8.847 9.324 -0.477 RESID 148 (N): N 127.571 127.571 128.477 -0.906 RESID 148 (N): HA 3.931 3.931 4.085 -0.154 RESID 148 (N): C 171.666 171.666 174.673 -3.007 RESID 148 (N): CA 52.146 52.146 53.736 -1.590 RESID 148 (N): CB 33.744 33.744 37.599 -3.855 RESID 148 (N): H 9.240 9.240 9.259 -0.019 RESID 149 (M): N 114.800 114.800 109.778 5.022 RESID 149 (M): HA 4.332 4.332 4.234 0.098 RESID 149 (M): C 172.569 172.569 175.111 -2.542 RESID 149 (M): CA 53.375 53.375 57.139 -3.764 RESID 149 (M): CB 29.579 29.579 31.313 -1.734 RESID 149 (M): H 8.435 8.435 8.216 0.219 RESID 150 (D): N 120.771 120.771 120.076 0.695 RESID 150 (D): HA 4.901 4.901 5.046 -0.145 RESID 150 (D): C 171.523 171.523 174.353 -2.830 RESID 150 (D): CA 50.774 50.774 52.628 -1.854 RESID 150 (D): CB 40.618 40.618 44.234 -3.616 RESID 150 (D): H 8.049 8.049 7.784 0.265 RESID 151 (I): N 122.426 122.426 121.033 1.393 RESID 151 (I): HA 3.432 3.432 3.785 -0.353 RESID 151 (I): C 173.911 173.911 175.847 -1.936 RESID 151 (I): CA 58.923 58.923 61.083 -2.160 RESID 151 (I): CB 36.323 36.323 38.136 -1.813 RESID 151 (I): H 8.167 8.167 8.201 -0.034 RESID 152 (L): N 130.060 130.060 129.407 0.653 RESID 152 (L): HA 4.347 4.347 4.428 -0.081 RESID 152 (L): C 171.941 171.941 175.819 -3.878 RESID 152 (L): CA 50.434 50.434 53.604 -3.170 RESID 152 (L): CB 39.131 39.131 42.144 -3.013 RESID 152 (L): H 8.879 8.879 8.770 0.109 RESID 153 (D): N 123.724 123.724 124.435 -0.711 RESID 153 (D): HA 4.401 4.401 4.530 -0.129 RESID 153 (D): C 173.776 173.776 177.142 -3.366 RESID 153 (D): CA 51.498 51.498 53.965 -2.467 RESID 153 (D): CB 39.232 39.232 41.781 -2.549 RESID 153 (D): H 8.263 8.263 8.525 -0.262 RESID 154 (S): N 118.520 118.520 123.193 -4.673 RESID 154 (S): HA 3.946 3.946 4.365 -0.419 RESID 154 (S): C 171.147 171.147 174.733 -3.586 RESID 154 (S): CA 57.414 57.414 59.946 -2.532 RESID 154 (S): CB 60.625 60.625 62.935 -2.310 RESID 154 (S): H 8.148 8.148 8.843 -0.695 RESID 155 (N): N 117.858 117.858 117.538 0.320 RESID 155 (N): HA 4.669 4.669 4.789 -0.120 RESID 155 (N): C 173.214 173.214 175.209 -1.995 RESID 155 (N): CA 50.617 50.617 53.422 -2.804 RESID 155 (N): CB 36.386 36.386 39.391 -3.005 RESID 155 (N): H 8.447 8.447 8.124 0.323 RESID 156 (R): N 120.412 120.412 120.701 -0.289 RESID 156 (R): HA 4.275 4.275 4.256 0.019 RESID 156 (R): C 173.254 173.254 175.806 -2.552 RESID 156 (R): CA 54.165 54.165 57.045 -2.880 RESID 156 (R): CB 28.513 28.513 30.732 -2.219 RESID 156 (R): H 7.573 7.573 7.767 -0.194 RESID 157 (T): N 111.331 111.331 111.666 -0.335 RESID 157 (T): HA 4.299 4.299 4.492 -0.193 RESID 157 (T): C 171.802 171.802 175.026 -3.224 RESID 157 (T): CA 58.545 58.545 60.976 -2.431 RESID 157 (T): CB 66.406 66.406 68.564 -2.158 RESID 157 (T): H 8.074 8.074 8.311 -0.237 RESID 158 (Q): N 121.132 121.132 120.481 0.651 RESID 158 (Q): HA 4.300 4.300 4.513 -0.213 RESID 158 (Q): C 171.791 171.791 175.465 -3.674 RESID 158 (Q): CA 54.040 54.040 55.768 -1.728 RESID 158 (Q): CB 28.518 28.518 30.301 -1.783 RESID 158 (Q): H 7.212 7.212 7.756 -0.544 RESID 159 (S): N 116.035 116.035 114.154 1.881 RESID 159 (S): HA 4.914 4.914 5.141 -0.227 RESID 159 (S): C 172.686 172.686 176.204 -3.518 RESID 159 (S): CA 53.828 53.828 56.448 -2.620 RESID 159 (S): CB 63.291 63.291 65.795 -2.504 RESID 159 (S): H 8.675 8.675 9.000 -0.325 RESID 160 (L): N 117.232 117.232 121.327 -4.095 RESID 160 (L): HA 3.750 3.750 3.908 -0.158 RESID 160 (L): C 176.536 176.536 178.737 -2.201 RESID 160 (L): CA 55.384 55.384 57.777 -2.393 RESID 160 (L): CB 36.695 36.695 41.219 -4.524 RESID 160 (L): H 8.165 8.165 8.709 -0.544 RESID 161 (K): N 117.371 117.371 119.883 -2.512 RESID 161 (K): HA 3.996 3.996 3.984 0.012 RESID 161 (K): C 177.885 177.885 178.521 -0.636 RESID 161 (K): CA 56.215 56.215 58.711 -2.496 RESID 161 (K): CB 30.046 30.046 31.933 -1.887 RESID 161 (K): H 8.279 8.279 8.273 0.006 RESID 162 (E): N 121.556 121.556 118.641 2.915 RESID 162 (E): HA 3.888 3.888 4.106 -0.218 RESID 162 (E): C 175.783 175.783 178.619 -2.836 RESID 162 (E): CA 56.189 56.189 58.567 -2.378 RESID 162 (E): CB 27.097 27.097 29.434 -2.337 RESID 162 (E): H 7.785 7.785 7.516 0.269 RESID 163 (L): N 118.309 118.309 116.034 2.275 RESID 163 (L): HA 4.077 4.077 4.340 -0.263 RESID 163 (L): C 174.035 174.035 177.213 -3.178 RESID 163 (L): CA 52.855 52.855 55.172 -2.317 RESID 163 (L): CB 39.739 39.739 42.115 -2.376 RESID 163 (L): H 7.761 7.761 7.444 0.317 RESID 164 (G): N 105.113 105.113 105.560 -0.447 RESID 164 (G): C 171.419 171.419 174.177 -2.758 RESID 164 (G): CA 42.400 42.400 45.167 -2.767 RESID 164 (G): H 7.541 7.541 7.430 0.111 RESID 165 (L): N 119.694 119.694 120.377 -0.683 RESID 165 (L): HA 4.099 4.099 4.058 0.041 RESID 165 (L): C 173.046 173.046 176.123 -3.077 RESID 165 (L): CA 53.143 53.143 55.272 -2.129 RESID 165 (L): CB 39.851 39.851 42.763 -2.912 RESID 165 (L): H 7.092 7.092 7.358 -0.266 RESID 166 (K): N 120.238 120.238 117.379 2.859 RESID 166 (K): HA 4.479 4.479 4.587 -0.108 RESID 166 (K): C 172.130 172.130 176.319 -4.189 RESID 166 (K): CA 51.673 51.673 54.745 -3.072 RESID 166 (K): CB 32.767 32.767 34.295 -1.528 RESID 166 (K): H 8.762 8.762 7.780 0.982 RESID 167 (T): N 112.584 112.584 113.200 -0.616 RESID 167 (T): HA 4.099 4.099 4.287 -0.188 RESID 167 (T): C 171.075 171.075 174.374 -3.299 RESID 167 (T): CA 61.596 61.596 63.719 -2.123 RESID 167 (T): CB 66.846 66.846 68.707 -1.861 RESID 167 (T): H 8.193 8.193 8.560 -0.367 RESID 168 (D): N 120.502 120.502 119.081 1.421 RESID 168 (D): HA 4.449 4.449 4.759 -0.310 RESID 168 (D): C 172.811 172.811 174.476 -1.665 RESID 168 (D): CA 53.643 53.643 53.456 0.187 RESID 168 (D): CB 36.760 36.760 40.649 -3.889 RESID 168 (D): H 8.875 8.875 8.146 0.729 RESID 169 (D): N 121.364 121.364 118.048 3.316 RESID 169 (D): HA 4.816 4.816 4.910 -0.095 RESID 169 (D): C 171.282 171.282 174.219 -2.937 RESID 169 (D): CA 52.436 52.436 53.024 -0.588 RESID 169 (D): CB 40.506 40.506 44.547 -4.041 RESID 169 (D): H 7.871 7.871 7.509 0.362 RESID 170 (L): N 121.018 121.018 121.128 -0.110 RESID 170 (L): HA 5.205 5.205 5.148 0.057 RESID 170 (L): C 173.496 173.496 174.503 -1.007 RESID 170 (L): CA 50.766 50.766 54.188 -3.422 RESID 170 (L): CB 42.906 42.906 45.756 -2.850 RESID 170 (L): H 8.097 8.097 8.282 -0.185 RESID 171 (L): N 124.862 124.862 123.881 0.981 RESID 171 (L): HA 5.173 5.173 5.058 0.115 RESID 171 (L): C 172.309 172.309 175.327 -3.018 RESID 171 (L): CA 50.683 50.683 52.841 -2.158 RESID 171 (L): CB 42.003 42.003 44.182 -2.179 RESID 171 (L): H 8.832 8.832 8.898 -0.066 RESID 172 (L): N 120.993 120.993 122.817 -1.824 RESID 172 (L): HA 5.442 5.442 5.331 0.111 RESID 172 (L): C 173.470 173.470 176.146 -2.676 RESID 172 (L): CA 50.643 50.643 53.427 -2.784 RESID 172 (L): CB 42.887 42.887 45.152 -2.265 RESID 172 (L): H 8.749 8.749 9.003 -0.254 RESID 173 (I): N 122.853 122.853 122.644 0.209 RESID 173 (I): HA 4.767 4.767 4.713 0.054 RESID 173 (I): C 172.167 172.167 175.049 -2.882 RESID 173 (I): CA 58.772 58.772 59.580 -0.808 RESID 173 (I): CB 37.255 37.255 37.101 0.154 RESID 173 (I): H 8.995 8.995 8.947 0.048 RESID 174 (R): N 123.857 123.857 127.674 -3.817 RESID 174 (R): HA 4.677 4.677 4.828 -0.151 RESID 174 (R): C 172.976 172.976 174.810 -1.834 RESID 174 (R): CA 51.432 51.432 54.202 -2.770 RESID 174 (R): CB 32.071 32.071 34.664 -2.593 RESID 174 (R): H 8.719 8.719 9.147 -0.428 RESID 175 (G): N 107.316 107.316 107.696 -0.380 RESID 175 (G): C 171.907 171.907 174.002 -2.095 RESID 175 (G): CA 42.856 42.856 43.837 -0.980 RESID 175 (G): H 8.819 8.819 8.598 0.221 RESID 176 (K): N 123.236 123.236 121.658 1.578 RESID 176 (K): HA 4.186 4.186 4.399 -0.213 RESID 176 (K): C 174.264 174.264 177.478 -3.214 RESID 176 (K): CA 54.457 54.457 55.850 -1.393 RESID 176 (K): CB 30.881 30.881 33.500 -2.619 RESID 176 (K): H 7.892 7.892 8.117 -0.225 RESID 177 (I): N 123.107 123.107 122.687 0.420 RESID 177 (I): HA 4.125 4.125 4.005 0.120 RESID 177 (I): C 173.624 173.624 176.538 -2.914 RESID 177 (I): CA 58.457 58.457 63.037 -4.580 RESID 177 (I): CB 35.974 35.974 37.019 -1.045 RESID 177 (I): H 8.336 8.336 8.832 -0.496 RESID 178 (S): N 119.794 119.794 124.515 -4.721 RESID 178 (S): HA 4.412 4.412 4.523 -0.111 RESID 178 (S): C 171.390 171.390 174.046 -2.656 RESID 178 (S): CA 55.133 55.133 57.882 -2.749 RESID 178 (S): CB 61.209 61.209 64.259 -3.050 RESID 178 (S): H 8.321 8.321 8.892 -0.571 RESID 179 (N): N 121.785 121.785 120.270 1.515 RESID 179 (N): HA 4.739 4.739 4.584 0.155 RESID 179 (N): C 171.591 171.591 175.054 -3.463 RESID 179 (N): CA 50.627 50.627 53.840 -3.212 RESID 179 (N): CB 36.475 36.475 37.025 -0.550 RESID 179 (N): H 8.434 8.434 8.749 -0.315 N HA C CA CB H RESID 97 (E): 0.044 -0.291 -2.396 -1.895 -1.954 -0.336 RESID 98 (G): -0.844 ----- -2.710 -3.889 ----- -0.702 RESID 99 (R): 3.728 -0.449 -1.939 -0.148 -4.579 0.578 RESID 100 (H): 1.974 0.163 -4.473 -3.891 -2.053 0.016 RESID 101 (M): 0.339 -0.172 -3.937 -2.503 -2.971 0.133 RESID 102 (D): -1.025 0.176 -2.122 -3.070 -1.915 -0.086 RESID 103 (L): -3.250 0.388 -3.238 -2.591 -0.203 0.067 RESID 104 (T): -2.579 0.065 -4.095 -2.869 -2.236 0.018 RESID 105 (I): -0.110 0.194 -2.857 -3.101 -2.645 0.706 RESID 106 (S): 0.726 0.049 -2.000 -3.860 -4.414 -0.238 RESID 107 (N): -0.638 -0.119 -2.445 -2.849 -2.309 -0.205 RESID 108 (E): -0.140 -0.059 -1.966 -2.864 -1.763 0.477 RESID 109 (L): 1.505 -0.052 -1.796 -2.111 -4.759 0.839 RESID 110 (T): -0.432 -0.113 -2.271 -3.495 -3.439 -0.342 RESID 111 (G): 0.102 ----- -3.522 -2.226 ----- -0.144 RESID 112 (E): -1.495 -0.321 -3.411 -2.559 -1.466 -0.401 RESID 113 (I): 2.364 0.245 -3.268 -3.236 -2.929 -0.077 RESID 114 (Y): 1.730 0.046 -5.107 -4.076 -2.007 0.387 RESID 115 (G): 2.119 ----- -3.631 -3.126 ----- -0.374 RESID 116 (P): ----- 0.125 -2.324 -3.067 -0.162 ----- RESID 117 (I): 2.712 -0.256 -3.705 -2.569 -2.847 0.857 RESID 118 (E): -0.435 0.236 -2.087 -2.333 -1.157 -0.253 RESID 119 (V): 1.555 0.297 -2.003 -3.265 -2.385 0.338 RESID 120 (S): 0.118 -0.757 -2.673 -1.354 -3.971 -0.491 RESID 121 (E): -0.542 -0.074 -4.929 -3.329 -2.849 -0.128 RESID 122 (D): -4.091 0.028 -2.896 -2.267 -2.521 0.087 RESID 123 (M): 2.028 -0.320 -2.659 -2.495 -2.027 0.052 RESID 124 (A): 1.248 -0.381 -0.125 -2.151 -3.271 0.448 RESID 125 (L): 2.423 -0.257 -2.439 -2.732 -5.024 -0.379 RESID 126 (T): -1.841 -0.294 -1.762 -3.430 -2.372 -0.823 RESID 127 (D): -0.648 0.062 -2.187 -2.526 -2.374 -0.399 RESID 128 (L): 2.488 0.048 -2.624 -2.564 -4.098 -0.320 RESID 129 (I): 0.542 -0.501 -2.918 -3.839 -4.186 -0.008 RESID 130 (A): -2.032 0.177 -1.436 -2.545 -2.926 -0.375 RESID 131 (L): 2.396 0.095 -2.557 -2.058 -3.022 -0.292 RESID 132 (L): -0.666 -0.183 -1.267 -2.948 -3.395 0.121 RESID 133 (Q): 2.899 0.406 -3.706 -2.974 -1.646 0.173 RESID 134 (A): -0.123 -0.010 -1.298 -2.011 -2.478 0.078 RESID 135 (D): -4.096 0.130 -2.178 -3.272 -1.966 -0.183 RESID 136 (C): -1.521 0.489 -3.817 -4.804 -0.459 0.199 RESID 137 (G): -0.650 ----- -2.201 -1.966 ----- 0.180 RESID 138 (F): -1.150 0.234 -2.831 -1.263 -0.902 -0.551 RESID 139 (D): 4.889 0.045 -2.830 -3.201 -2.152 2.577 RESID 140 (K): -0.385 0.324 -2.980 -2.316 -1.767 0.856 RESID 141 (T): -0.119 -0.025 -3.352 -3.468 -2.371 0.170 RESID 142 (K): 0.261 -0.000 -2.797 -3.592 -1.182 -0.474 RESID 143 (H): 4.898 0.389 -2.929 -4.334 0.282 -0.108 RESID 144 (D): -1.076 -0.136 -3.139 -2.723 -1.312 -0.178 RESID 145 (L): -0.999 0.255 -2.763 -3.463 -1.985 0.208 RESID 146 (Y): -1.206 -0.464 -1.606 -1.972 -2.480 0.371 RESID 147 (Y): -2.235 0.011 -2.271 -3.123 -4.410 -0.477 RESID 148 (N): -0.906 -0.154 -3.007 -1.590 -3.855 -0.019 RESID 149 (M): 5.022 0.098 -2.542 -3.764 -1.734 0.219 RESID 150 (D): 0.695 -0.145 -2.830 -1.854 -3.616 0.265 RESID 151 (I): 1.393 -0.353 -1.936 -2.160 -1.813 -0.034 RESID 152 (L): 0.653 -0.081 -3.878 -3.170 -3.013 0.109 RESID 153 (D): -0.711 -0.129 -3.366 -2.467 -2.549 -0.262 RESID 154 (S): -4.673 -0.419 -3.586 -2.532 -2.310 -0.695 RESID 155 (N): 0.320 -0.120 -1.995 -2.804 -3.005 0.323 RESID 156 (R): -0.289 0.019 -2.552 -2.880 -2.219 -0.194 RESID 157 (T): -0.335 -0.193 -3.224 -2.431 -2.158 -0.237 RESID 158 (Q): 0.651 -0.213 -3.674 -1.728 -1.783 -0.544 RESID 159 (S): 1.881 -0.227 -3.518 -2.620 -2.504 -0.325 RESID 160 (L): -4.095 -0.158 -2.201 -2.393 -4.524 -0.544 RESID 161 (K): -2.512 0.012 -0.636 -2.496 -1.887 0.006 RESID 162 (E): 2.915 -0.218 -2.836 -2.378 -2.337 0.269 RESID 163 (L): 2.275 -0.263 -3.178 -2.317 -2.376 0.317 RESID 164 (G): -0.447 ----- -2.758 -2.767 ----- 0.111 RESID 165 (L): -0.683 0.041 -3.077 -2.129 -2.912 -0.266 RESID 166 (K): 2.859 -0.108 -4.189 -3.072 -1.528 0.982 RESID 167 (T): -0.616 -0.188 -3.299 -2.123 -1.861 -0.367 RESID 168 (D): 1.421 -0.310 -1.665 0.187 -3.889 0.729 RESID 169 (D): 3.316 -0.095 -2.937 -0.588 -4.041 0.362 RESID 170 (L): -0.110 0.057 -1.007 -3.422 -2.850 -0.185 RESID 171 (L): 0.981 0.115 -3.018 -2.158 -2.179 -0.066 RESID 172 (L): -1.824 0.111 -2.676 -2.784 -2.265 -0.254 RESID 173 (I): 0.209 0.054 -2.882 -0.808 0.154 0.048 RESID 174 (R): -3.817 -0.151 -1.834 -2.770 -2.593 -0.428 RESID 175 (G): -0.380 ----- -2.095 -0.980 ----- 0.221 RESID 176 (K): 1.578 -0.213 -3.214 -1.393 -2.619 -0.225 RESID 177 (I): 0.420 0.120 -2.914 -4.580 -1.045 -0.496 RESID 178 (S): -4.721 -0.111 -2.656 -2.749 -3.050 -0.571 RESID 179 (N): 1.515 0.155 -3.463 -3.212 -0.550 -0.315 DATA CS_STAT_INFO N RMS: 2.089 ppm Count: 83 Average Difference: -0.138 +/- 2.097 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 90 Average Difference: 0.033 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 2.861 ppm Count: 84 Average Difference: 2.724 +/- 0.878 ppm DATA CS_STAT_INFO CA RMS: 2.790 ppm Count: 84 Average Difference: 2.645 +/- 0.893 ppm DATA CS_STAT_INFO CB RMS: 2.690 ppm Count: 78 Average Difference: 2.445 +/- 1.130 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 83 Average Difference: 0.003 +/- 0.482 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 125.383 -2.014 RESID 96 (I): HA 4.028 4.028 4.138 -0.110 RESID 96 (I): C 173.090 173.090 175.126 -2.036 RESID 96 (I): CA 58.179 58.179 60.423 -2.244 RESID 96 (I): CB 35.986 35.986 39.538 -3.552 RESID 96 (I): H 7.966 7.966 8.152 -0.186 RESID 97 (E): N 125.407 125.407 126.229 -0.822 RESID 97 (E): HA 4.223 4.223 4.435 -0.212 RESID 97 (E): C 173.962 173.962 176.669 -2.707 RESID 97 (E): CA 53.771 53.771 55.973 -2.202 RESID 97 (E): CB 27.694 27.694 31.355 -3.661 RESID 97 (E): H 8.445 8.445 8.378 0.067 RESID 98 (G): N 110.529 110.529 107.510 3.019 RESID 98 (G): C 171.069 171.069 174.978 -3.909 RESID 98 (G): CA 42.322 42.322 44.948 -2.626 RESID 98 (G): H 8.333 8.333 8.386 -0.053 RESID 99 (R): N 120.647 120.647 119.229 1.418 RESID 99 (R): HA 4.193 4.193 4.248 -0.055 RESID 99 (R): C 173.490 173.490 175.451 -1.961 RESID 99 (R): CA 53.749 53.749 57.317 -3.568 RESID 99 (R): CB 27.949 27.949 30.531 -2.582 RESID 99 (R): H 8.388 8.388 8.231 0.157 RESID 100 (H): N 120.797 120.797 117.759 3.038 RESID 100 (H): HA 5.215 5.215 5.590 -0.375 RESID 100 (H): C 170.919 170.919 174.027 -3.108 RESID 100 (H): CA 51.853 51.853 53.931 -2.078 RESID 100 (H): CB 28.876 28.876 33.200 -4.324 RESID 100 (H): H 8.427 8.427 7.607 0.820 RESID 101 (M): N 118.999 118.999 118.759 0.240 RESID 101 (M): HA 4.600 4.600 4.844 -0.244 RESID 101 (M): C 170.000 170.000 173.693 -3.693 RESID 101 (M): CA 51.785 51.785 54.195 -2.410 RESID 101 (M): CB 33.540 33.540 36.635 -3.095 RESID 101 (M): H 9.123 9.123 9.072 0.051 RESID 102 (D): N 122.054 122.054 122.178 -0.124 RESID 102 (D): HA 5.491 5.491 5.436 0.055 RESID 102 (D): C 173.413 173.413 175.790 -2.377 RESID 102 (D): CA 50.320 50.320 53.240 -2.920 RESID 102 (D): CB 39.722 39.722 42.428 -2.706 RESID 102 (D): H 8.469 8.469 8.460 0.009 RESID 103 (L): N 122.521 122.521 125.971 -3.450 RESID 103 (L): HA 5.046 5.046 4.645 0.401 RESID 103 (L): C 173.374 173.374 176.444 -3.070 RESID 103 (L): CA 50.607 50.607 53.606 -2.999 RESID 103 (L): CB 43.482 43.482 44.277 -0.795 RESID 103 (L): H 8.906 8.906 8.819 0.087 RESID 104 (T): N 118.388 118.388 121.543 -3.155 RESID 104 (T): HA 4.742 4.742 4.644 0.098 RESID 104 (T): C 169.447 169.447 173.600 -4.153 RESID 104 (T): CA 59.633 59.633 62.722 -3.089 RESID 104 (T): CB 67.582 67.582 69.460 -1.878 RESID 104 (T): H 8.252 8.252 8.445 -0.193 RESID 105 (I): N 125.507 125.507 127.536 -2.029 RESID 105 (I): HA 5.101 5.101 4.699 0.402 RESID 105 (I): C 172.181 172.181 175.142 -2.961 RESID 105 (I): CA 55.943 55.943 59.167 -3.224 RESID 105 (I): CB 37.062 37.062 38.675 -1.613 RESID 105 (I): H 8.899 8.899 8.117 0.782 RESID 106 (S): N 121.089 121.089 121.681 -0.592 RESID 106 (S): HA 5.069 5.069 5.009 0.060 RESID 106 (S): C 170.721 170.721 172.860 -2.139 RESID 106 (S): CA 52.959 52.959 57.279 -4.320 RESID 106 (S): CB 61.679 61.679 66.381 -4.702 RESID 106 (S): H 9.002 9.002 9.188 -0.186 RESID 107 (N): N 125.868 125.868 124.166 1.702 RESID 107 (N): HA 4.979 4.979 4.878 0.101 RESID 107 (N): C 172.989 172.989 175.447 -2.458 RESID 107 (N): CA 49.736 49.736 52.711 -2.975 RESID 107 (N): CB 36.444 36.444 38.399 -1.955 RESID 107 (N): H 8.925 8.925 9.096 -0.171 RESID 108 (E): N 125.394 125.394 126.092 -0.698 RESID 108 (E): HA 4.056 4.056 4.066 -0.009 RESID 108 (E): C 175.116 175.116 177.199 -2.083 RESID 108 (E): CA 55.648 55.648 58.945 -3.297 RESID 108 (E): CB 27.700 27.700 29.488 -1.788 RESID 108 (E): H 8.812 8.812 8.410 0.402 RESID 109 (L): N 118.962 118.962 117.666 1.296 RESID 109 (L): HA 4.237 4.237 4.261 -0.024 RESID 109 (L): C 176.749 176.749 178.467 -1.718 RESID 109 (L): CA 54.582 54.582 56.558 -1.976 RESID 109 (L): CB 37.973 37.973 42.697 -4.724 RESID 109 (L): H 8.451 8.451 7.726 0.725 RESID 110 (T): N 106.273 106.273 107.246 -0.973 RESID 110 (T): HA 4.347 4.347 4.481 -0.134 RESID 110 (T): C 173.847 173.847 175.955 -2.108 RESID 110 (T): CA 58.381 58.381 61.827 -3.446 RESID 110 (T): CB 67.866 67.866 70.761 -2.896 RESID 110 (T): H 7.277 7.277 7.582 -0.305 RESID 111 (G): N 111.840 111.840 110.039 1.801 RESID 111 (G): C 171.299 171.299 174.711 -3.412 RESID 111 (G): CA 42.965 42.965 45.113 -2.148 RESID 111 (G): H 8.277 8.277 8.432 -0.155 RESID 112 (E): N 119.781 119.781 121.332 -1.551 RESID 112 (E): HA 4.164 4.164 4.432 -0.268 RESID 112 (E): C 171.995 171.995 175.644 -3.649 RESID 112 (E): CA 53.639 53.639 56.264 -2.625 RESID 112 (E): CB 29.521 29.521 30.800 -1.279 RESID 112 (E): H 7.529 7.529 7.872 -0.343 RESID 113 (I): N 122.444 122.444 120.411 2.033 RESID 113 (I): HA 4.703 4.703 4.419 0.284 RESID 113 (I): C 172.266 172.266 175.732 -3.466 RESID 113 (I): CA 56.970 56.970 59.247 -2.277 RESID 113 (I): CB 37.026 37.026 38.328 -1.302 RESID 113 (I): H 8.171 8.171 8.378 -0.207 RESID 114 (Y): N 128.112 128.112 127.284 0.828 RESID 114 (Y): HA 4.770 4.770 4.699 0.071 RESID 114 (Y): C 171.658 171.658 176.255 -4.597 RESID 114 (Y): CA 53.773 53.773 57.690 -3.917 RESID 114 (Y): CB 38.812 38.812 41.113 -2.301 RESID 114 (Y): H 9.437 9.437 9.077 0.360 RESID 115 (G): N 110.310 110.310 108.566 1.744 RESID 115 (G): C 168.928 168.928 172.366 -3.438 RESID 115 (G): CA 40.748 40.748 43.911 -3.163 RESID 115 (G): H 8.382 8.382 8.711 -0.329 RESID 116 (P): HA 4.636 4.636 4.440 0.196 RESID 116 (P): C 173.928 173.928 176.272 -2.344 RESID 116 (P): CA 59.684 59.684 63.028 -3.344 RESID 116 (P): CB 31.606 31.606 31.810 -0.204 RESID 117 (I): N 123.634 123.634 121.386 2.248 RESID 117 (I): HA 4.341 4.341 4.505 -0.164 RESID 117 (I): C 171.195 171.195 175.468 -4.273 RESID 117 (I): CA 57.024 57.024 59.542 -2.518 RESID 117 (I): CB 37.275 37.275 40.176 -2.901 RESID 117 (I): H 9.534 9.534 8.690 0.844 RESID 118 (E): N 125.901 125.901 126.200 -0.299 RESID 118 (E): HA 5.016 5.016 4.375 0.641 RESID 118 (E): C 173.573 173.573 175.721 -2.148 RESID 118 (E): CA 52.809 52.809 56.269 -3.460 RESID 118 (E): CB 27.887 27.887 29.522 -1.635 RESID 118 (E): H 8.296 8.296 8.587 -0.291 RESID 119 (V): N 119.239 119.239 118.210 1.029 RESID 119 (V): HA 4.615 4.615 4.481 0.134 RESID 119 (V): C 172.108 172.108 174.139 -2.031 RESID 119 (V): CA 55.743 55.743 59.308 -3.565 RESID 119 (V): CB 32.959 32.959 35.815 -2.856 RESID 119 (V): H 8.979 8.979 8.653 0.326 RESID 120 (S): N 114.845 114.845 115.123 -0.278 RESID 120 (S): HA 4.383 4.383 5.288 -0.905 RESID 120 (S): C 173.572 173.572 176.174 -2.602 RESID 120 (S): CA 54.569 54.569 56.834 -2.265 RESID 120 (S): CB 61.278 61.278 66.355 -5.077 RESID 120 (S): H 8.171 8.171 8.573 -0.402 RESID 121 (E): N 124.493 124.493 122.715 1.778 RESID 121 (E): HA 4.033 4.033 4.021 0.012 RESID 121 (E): C 171.865 171.865 176.623 -4.758 RESID 121 (E): CA 55.546 55.546 59.233 -3.687 RESID 121 (E): CB 26.688 26.688 29.628 -2.940 RESID 121 (E): H 8.474 8.474 8.841 -0.367 RESID 122 (D): N 114.875 114.875 115.155 -0.280 RESID 122 (D): HA 4.643 4.643 4.591 0.052 RESID 122 (D): C 172.956 172.956 175.655 -2.699 RESID 122 (D): CA 51.240 51.240 52.998 -1.758 RESID 122 (D): CB 38.661 38.661 40.139 -1.478 RESID 122 (D): H 7.755 7.755 8.325 -0.570 RESID 123 (M): N 122.256 122.256 121.151 1.105 RESID 123 (M): HA 3.990 3.990 4.303 -0.313 RESID 123 (M): C 172.097 172.097 174.840 -2.743 RESID 123 (M): CA 53.909 53.909 56.433 -2.524 RESID 123 (M): CB 31.724 31.724 33.666 -1.942 RESID 123 (M): H 7.401 7.401 7.365 0.036 RESID 124 (A): N 127.989 127.989 126.818 1.171 RESID 124 (A): HA 4.185 4.185 4.549 -0.364 RESID 124 (A): C 177.582 177.582 177.795 -0.213 RESID 124 (A): CA 49.111 49.111 51.325 -2.214 RESID 124 (A): CB 16.897 16.897 20.114 -3.217 RESID 124 (A): H 8.852 8.852 8.390 0.462 RESID 125 (L): N 124.744 124.744 122.410 2.334 RESID 125 (L): HA 3.810 3.810 4.052 -0.242 RESID 125 (L): C 175.807 175.807 178.344 -2.537 RESID 125 (L): CA 55.705 55.705 58.276 -2.571 RESID 125 (L): CB 37.002 37.002 42.032 -5.029 RESID 125 (L): H 8.624 8.624 9.047 -0.423 RESID 126 (T): N 107.639 107.639 110.683 -3.044 RESID 126 (T): HA 3.747 3.747 4.024 -0.277 RESID 126 (T): C 174.479 174.479 176.073 -1.594 RESID 126 (T): CA 62.482 62.482 66.107 -3.625 RESID 126 (T): CB 65.431 65.431 67.753 -2.322 RESID 126 (T): H 7.704 7.704 8.571 -0.867 RESID 127 (D): N 121.897 121.897 122.957 -1.060 RESID 127 (D): HA 4.600 4.600 4.560 0.040 RESID 127 (D): C 175.970 175.970 178.281 -2.311 RESID 127 (D): CA 54.281 54.281 56.796 -2.515 RESID 127 (D): CB 37.779 37.779 40.026 -2.247 RESID 127 (D): H 7.020 7.020 7.370 -0.350 RESID 128 (L): N 125.095 125.095 122.698 2.397 RESID 128 (L): HA 4.093 4.093 4.041 0.052 RESID 128 (L): C 175.625 175.625 178.231 -2.606 RESID 128 (L): CA 55.275 55.275 57.852 -2.577 RESID 128 (L): CB 37.801 37.801 41.852 -4.051 RESID 128 (L): H 7.775 7.775 8.221 -0.446 RESID 129 (I): N 119.087 119.087 118.515 0.572 RESID 129 (I): HA 3.171 3.171 3.627 -0.456 RESID 129 (I): C 174.699 174.699 177.613 -2.914 RESID 129 (I): CA 61.600 61.600 65.435 -3.835 RESID 129 (I): CB 33.160 33.160 37.305 -4.145 RESID 129 (I): H 8.506 8.506 8.509 -0.003 RESID 130 (A): N 121.150 121.150 123.237 -2.087 RESID 130 (A): HA 4.229 4.229 4.060 0.169 RESID 130 (A): C 178.076 178.076 179.522 -1.446 RESID 130 (A): CA 52.675 52.675 55.221 -2.546 RESID 130 (A): CB 15.091 15.091 18.030 -2.939 RESID 130 (A): H 7.414 7.414 7.847 -0.433 RESID 131 (L): N 122.122 122.122 119.795 2.327 RESID 131 (L): HA 4.133 4.133 4.033 0.100 RESID 131 (L): C 175.953 175.953 178.527 -2.574 RESID 131 (L): CA 55.738 55.738 57.817 -2.079 RESID 131 (L): CB 39.175 39.175 42.188 -3.013 RESID 131 (L): H 7.411 7.411 7.858 -0.447 RESID 132 (L): N 118.373 118.373 119.142 -0.769 RESID 132 (L): HA 3.720 3.720 3.890 -0.171 RESID 132 (L): C 178.439 178.439 179.688 -1.249 RESID 132 (L): CA 54.750 54.750 57.766 -3.016 RESID 132 (L): CB 37.945 37.945 41.352 -3.407 RESID 132 (L): H 8.393 8.393 8.358 0.035 RESID 133 (Q): N 121.342 121.342 118.560 2.782 RESID 133 (Q): HA 4.671 4.671 4.314 0.357 RESID 133 (Q): C 174.767 174.767 178.476 -3.709 RESID 133 (Q): CA 55.942 55.942 58.910 -2.968 RESID 133 (Q): CB 26.894 26.894 28.638 -1.744 RESID 133 (Q): H 8.879 8.879 8.582 0.297 RESID 134 (A): N 121.096 121.096 121.208 -0.112 RESID 134 (A): HA 4.157 4.157 4.177 -0.020 RESID 134 (A): C 177.346 177.346 178.615 -1.269 RESID 134 (A): CA 52.093 52.093 54.076 -1.983 RESID 134 (A): CB 16.159 16.159 18.622 -2.463 RESID 134 (A): H 7.446 7.446 7.380 0.066 RESID 135 (D): N 114.176 114.176 118.458 -4.282 RESID 135 (D): HA 4.781 4.781 4.672 0.109 RESID 135 (D): C 175.627 175.627 177.989 -2.362 RESID 135 (D): CA 53.144 53.144 56.519 -3.375 RESID 135 (D): CB 40.130 40.130 42.047 -1.917 RESID 135 (D): H 8.422 8.422 8.667 -0.245 RESID 136 (C): N 114.632 114.632 116.474 -1.842 RESID 136 (C): HA 4.115 4.115 3.913 0.202 RESID 136 (C): C 171.829 171.829 175.712 -3.883 RESID 136 (C): CA 54.206 54.206 59.249 -5.043 RESID 136 (C): CB 26.851 26.851 27.293 -0.442 RESID 136 (C): H 7.675 7.675 7.546 0.129 RESID 137 (G): N 106.852 106.852 107.521 -0.669 RESID 137 (G): C 171.901 171.901 174.104 -2.203 RESID 137 (G): CA 43.718 43.718 45.692 -1.974 RESID 137 (G): H 7.829 7.829 7.668 0.161 RESID 138 (F): N 120.603 120.603 121.713 -1.110 RESID 138 (F): HA 4.484 4.484 4.237 0.247 RESID 138 (F): C 171.363 171.363 174.251 -2.888 RESID 138 (F): CA 55.646 55.646 57.058 -1.412 RESID 138 (F): CB 38.335 38.335 39.306 -0.971 RESID 138 (F): H 7.339 7.339 7.947 -0.608 RESID 139 (D): N 133.493 133.493 128.955 4.538 RESID 139 (D): HA 4.649 4.649 4.553 0.096 RESID 139 (D): C 173.524 173.524 176.287 -2.763 RESID 139 (D): CA 49.009 49.009 52.944 -3.935 RESID 139 (D): CB 39.445 39.445 41.437 -1.992 RESID 139 (D): H 10.624 10.624 8.065 2.559 RESID 140 (K): N 124.540 124.540 123.976 0.564 RESID 140 (K): HA 3.972 3.972 3.549 0.423 RESID 140 (K): C 174.182 174.182 176.769 -2.587 RESID 140 (K): CA 55.738 55.738 57.548 -1.810 RESID 140 (K): CB 29.829 29.829 31.651 -1.822 RESID 140 (K): H 8.858 8.858 8.021 0.837 RESID 141 (T): N 109.766 109.766 112.468 -2.702 RESID 141 (T): HA 4.200 4.200 4.395 -0.195 RESID 141 (T): C 172.694 172.694 174.397 -1.703 RESID 141 (T): CA 60.690 60.690 62.088 -1.398 RESID 141 (T): CB 66.700 66.700 69.465 -2.765 RESID 141 (T): H 8.477 8.477 8.220 0.257 RESID 142 (K): N 118.834 118.834 117.998 0.836 RESID 142 (K): HA 4.293 4.293 4.423 -0.130 RESID 142 (K): C 173.009 173.009 175.863 -2.854 RESID 142 (K): CA 53.557 53.557 56.422 -2.865 RESID 142 (K): CB 33.173 33.173 34.523 -1.350 RESID 142 (K): H 7.078 7.078 7.828 -0.750 RESID 143 (H): N 121.743 121.743 116.824 4.919 RESID 143 (H): HA 5.411 5.411 5.118 0.293 RESID 143 (H): C 170.614 170.614 173.385 -2.771 RESID 143 (H): CA 51.177 51.177 55.486 -4.309 RESID 143 (H): CB 33.980 33.980 33.932 0.048 RESID 143 (H): H 8.044 8.044 8.037 0.007 RESID 144 (D): N 118.538 118.538 119.470 -0.932 RESID 144 (D): HA 5.194 5.194 5.303 -0.109 RESID 144 (D): C 171.326 171.326 174.261 -2.935 RESID 144 (D): CA 50.729 50.729 53.526 -2.797 RESID 144 (D): CB 44.169 44.169 45.324 -1.155 RESID 144 (D): H 9.037 9.037 9.245 -0.208 RESID 145 (L): N 123.222 123.222 124.045 -0.823 RESID 145 (L): HA 5.195 5.195 5.132 0.063 RESID 145 (L): C 172.097 172.097 174.829 -2.732 RESID 145 (L): CA 50.489 50.489 53.873 -3.384 RESID 145 (L): CB 42.073 42.073 44.338 -2.265 RESID 145 (L): H 9.211 9.211 8.900 0.311 RESID 146 (Y): N 124.523 124.523 125.965 -1.442 RESID 146 (Y): HA 5.125 5.125 5.657 -0.532 RESID 146 (Y): C 172.960 172.960 174.601 -1.641 RESID 146 (Y): CA 54.224 54.224 56.286 -2.062 RESID 146 (Y): CB 39.521 39.521 42.033 -2.513 RESID 146 (Y): H 9.729 9.729 9.366 0.363 RESID 147 (Y): N 120.278 120.278 123.436 -3.158 RESID 147 (Y): HA 4.981 4.981 4.942 0.039 RESID 147 (Y): C 172.603 172.603 174.723 -2.120 RESID 147 (Y): CA 53.023 53.023 56.555 -3.532 RESID 147 (Y): CB 37.861 37.861 42.267 -4.407 RESID 147 (Y): H 8.847 8.847 9.170 -0.323 RESID 148 (N): N 127.571 127.571 127.295 0.276 RESID 148 (N): HA 3.931 3.931 4.051 -0.120 RESID 148 (N): C 171.666 171.666 174.698 -3.032 RESID 148 (N): CA 52.146 52.146 53.870 -1.724 RESID 148 (N): CB 33.744 33.744 37.528 -3.784 RESID 148 (N): H 9.240 9.240 9.053 0.187 RESID 149 (M): N 114.800 114.800 110.500 4.300 RESID 149 (M): HA 4.332 4.332 4.179 0.153 RESID 149 (M): C 172.569 172.569 174.870 -2.301 RESID 149 (M): CA 53.375 53.375 56.708 -3.333 RESID 149 (M): CB 29.579 29.579 30.758 -1.179 RESID 149 (M): H 8.435 8.435 8.345 0.090 RESID 150 (D): N 120.771 120.771 119.338 1.433 RESID 150 (D): HA 4.901 4.901 4.946 -0.045 RESID 150 (D): C 171.523 171.523 174.118 -2.595 RESID 150 (D): CA 50.774 50.774 52.175 -1.401 RESID 150 (D): CB 40.618 40.618 44.274 -3.656 RESID 150 (D): H 8.049 8.049 7.904 0.145 RESID 151 (I): N 122.426 122.426 120.979 1.447 RESID 151 (I): HA 3.432 3.432 3.893 -0.461 RESID 151 (I): C 173.911 173.911 175.958 -2.047 RESID 151 (I): CA 58.923 58.923 60.818 -1.895 RESID 151 (I): CB 36.323 36.323 38.421 -2.098 RESID 151 (I): H 8.167 8.167 8.248 -0.081 RESID 152 (L): N 130.060 130.060 129.789 0.271 RESID 152 (L): HA 4.347 4.347 4.267 0.080 RESID 152 (L): C 171.941 171.941 175.873 -3.932 RESID 152 (L): CA 50.434 50.434 53.964 -3.530 RESID 152 (L): CB 39.131 39.131 40.780 -1.649 RESID 152 (L): H 8.879 8.879 8.555 0.324 RESID 153 (D): N 123.724 123.724 124.063 -0.339 RESID 153 (D): HA 4.401 4.401 4.500 -0.099 RESID 153 (D): C 173.776 173.776 177.712 -3.936 RESID 153 (D): CA 51.498 51.498 54.089 -2.591 RESID 153 (D): CB 39.232 39.232 42.367 -3.135 RESID 153 (D): H 8.263 8.263 7.814 0.449 RESID 154 (S): N 118.520 118.520 122.828 -4.308 RESID 154 (S): HA 3.946 3.946 4.277 -0.331 RESID 154 (S): C 171.147 171.147 174.766 -3.619 RESID 154 (S): CA 57.414 57.414 60.088 -2.674 RESID 154 (S): CB 60.625 60.625 63.157 -2.532 RESID 154 (S): H 8.148 8.148 8.869 -0.721 RESID 155 (N): N 117.858 117.858 117.077 0.781 RESID 155 (N): HA 4.669 4.669 4.718 -0.049 RESID 155 (N): C 173.214 173.214 175.416 -2.202 RESID 155 (N): CA 50.617 50.617 53.486 -2.869 RESID 155 (N): CB 36.386 36.386 39.066 -2.680 RESID 155 (N): H 8.447 8.447 8.017 0.430 RESID 156 (R): N 120.412 120.412 121.617 -1.205 RESID 156 (R): HA 4.275 4.275 4.252 0.024 RESID 156 (R): C 173.254 173.254 175.860 -2.606 RESID 156 (R): CA 54.165 54.165 56.695 -2.530 RESID 156 (R): CB 28.513 28.513 29.800 -1.287 RESID 156 (R): H 7.573 7.573 7.808 -0.235 RESID 157 (T): N 111.331 111.331 113.587 -2.256 RESID 157 (T): HA 4.299 4.299 4.441 -0.142 RESID 157 (T): C 171.802 171.802 174.666 -2.864 RESID 157 (T): CA 58.545 58.545 61.071 -2.526 RESID 157 (T): CB 66.406 66.406 68.474 -2.068 RESID 157 (T): H 8.074 8.074 8.405 -0.331 RESID 158 (Q): N 121.132 121.132 121.113 0.019 RESID 158 (Q): HA 4.300 4.300 4.424 -0.124 RESID 158 (Q): C 171.791 171.791 175.289 -3.498 RESID 158 (Q): CA 54.040 54.040 55.571 -1.531 RESID 158 (Q): CB 28.518 28.518 30.897 -2.379 RESID 158 (Q): H 7.212 7.212 7.744 -0.532 RESID 159 (S): N 116.035 116.035 114.645 1.390 RESID 159 (S): HA 4.914 4.914 5.108 -0.194 RESID 159 (S): C 172.686 172.686 176.076 -3.390 RESID 159 (S): CA 53.828 53.828 56.902 -3.074 RESID 159 (S): CB 63.291 63.291 65.695 -2.404 RESID 159 (S): H 8.675 8.675 9.137 -0.462 RESID 160 (L): N 117.232 117.232 121.795 -4.563 RESID 160 (L): HA 3.750 3.750 3.916 -0.166 RESID 160 (L): C 176.536 176.536 178.709 -2.173 RESID 160 (L): CA 55.384 55.384 57.914 -2.530 RESID 160 (L): CB 36.695 36.695 41.169 -4.474 RESID 160 (L): H 8.165 8.165 8.598 -0.433 RESID 161 (K): N 117.371 117.371 119.914 -2.543 RESID 161 (K): HA 3.996 3.996 3.948 0.048 RESID 161 (K): C 177.885 177.885 178.523 -0.638 RESID 161 (K): CA 56.215 56.215 59.521 -3.306 RESID 161 (K): CB 30.046 30.046 32.324 -2.278 RESID 161 (K): H 8.279 8.279 8.308 -0.029 RESID 162 (E): N 121.556 121.556 118.861 2.695 RESID 162 (E): HA 3.888 3.888 4.102 -0.214 RESID 162 (E): C 175.783 175.783 178.214 -2.431 RESID 162 (E): CA 56.189 56.189 58.557 -2.368 RESID 162 (E): CB 27.097 27.097 29.432 -2.335 RESID 162 (E): H 7.785 7.785 7.593 0.192 RESID 163 (L): N 118.309 118.309 116.269 2.040 RESID 163 (L): HA 4.077 4.077 4.349 -0.272 RESID 163 (L): C 174.035 174.035 177.105 -3.070 RESID 163 (L): CA 52.855 52.855 55.057 -2.202 RESID 163 (L): CB 39.739 39.739 41.936 -2.197 RESID 163 (L): H 7.761 7.761 7.279 0.482 RESID 164 (G): N 105.113 105.113 105.623 -0.510 RESID 164 (G): C 171.419 171.419 174.083 -2.664 RESID 164 (G): CA 42.400 42.400 45.176 -2.776 RESID 164 (G): H 7.541 7.541 7.476 0.065 RESID 165 (L): N 119.694 119.694 120.894 -1.200 RESID 165 (L): HA 4.099 4.099 4.758 -0.659 RESID 165 (L): C 173.046 173.046 176.326 -3.280 RESID 165 (L): CA 53.143 53.143 55.023 -1.880 RESID 165 (L): CB 39.851 39.851 42.534 -2.683 RESID 165 (L): H 7.092 7.092 7.461 -0.369 RESID 166 (K): N 120.238 120.238 120.266 -0.028 RESID 166 (K): HA 4.479 4.479 4.771 -0.292 RESID 166 (K): C 172.130 172.130 176.779 -4.649 RESID 166 (K): CA 51.673 51.673 54.639 -2.966 RESID 166 (K): CB 32.767 32.767 34.741 -1.974 RESID 166 (K): H 8.762 8.762 9.134 -0.372 RESID 167 (T): N 112.584 112.584 113.622 -1.038 RESID 167 (T): HA 4.099 4.099 4.305 -0.206 RESID 167 (T): C 171.075 171.075 174.584 -3.509 RESID 167 (T): CA 61.596 61.596 63.905 -2.309 RESID 167 (T): CB 66.846 66.846 68.662 -1.816 RESID 167 (T): H 8.193 8.193 8.639 -0.446 RESID 168 (D): N 120.502 120.502 118.504 1.998 RESID 168 (D): HA 4.449 4.449 4.739 -0.290 RESID 168 (D): C 172.811 172.811 175.267 -2.456 RESID 168 (D): CA 53.643 53.643 53.617 0.026 RESID 168 (D): CB 36.760 36.760 41.134 -4.374 RESID 168 (D): H 8.875 8.875 8.197 0.678 RESID 169 (D): N 121.364 121.364 120.339 1.025 RESID 169 (D): HA 4.816 4.816 4.905 -0.089 RESID 169 (D): C 171.282 171.282 174.748 -3.466 RESID 169 (D): CA 52.436 52.436 54.261 -1.825 RESID 169 (D): CB 40.506 40.506 42.920 -2.414 RESID 169 (D): H 7.871 7.871 7.835 0.036 RESID 170 (L): N 121.018 121.018 121.873 -0.855 RESID 170 (L): HA 5.205 5.205 5.267 -0.062 RESID 170 (L): C 173.496 173.496 175.025 -1.529 RESID 170 (L): CA 50.766 50.766 54.020 -3.254 RESID 170 (L): CB 42.906 42.906 44.967 -2.061 RESID 170 (L): H 8.097 8.097 8.451 -0.354 RESID 171 (L): N 124.862 124.862 124.403 0.459 RESID 171 (L): HA 5.173 5.173 5.084 0.089 RESID 171 (L): C 172.309 172.309 175.366 -3.057 RESID 171 (L): CA 50.683 50.683 52.821 -2.138 RESID 171 (L): CB 42.003 42.003 44.694 -2.691 RESID 171 (L): H 8.832 8.832 9.006 -0.174 RESID 172 (L): N 120.993 120.993 121.891 -0.898 RESID 172 (L): HA 5.442 5.442 5.383 0.059 RESID 172 (L): C 173.470 173.470 176.211 -2.741 RESID 172 (L): CA 50.643 50.643 53.424 -2.781 RESID 172 (L): CB 42.887 42.887 45.288 -2.401 RESID 172 (L): H 8.749 8.749 8.763 -0.014 RESID 173 (I): N 122.853 122.853 122.004 0.849 RESID 173 (I): HA 4.767 4.767 4.884 -0.117 RESID 173 (I): C 172.167 172.167 174.463 -2.296 RESID 173 (I): CA 58.772 58.772 59.541 -0.769 RESID 173 (I): CB 37.255 37.255 37.658 -0.403 RESID 173 (I): H 8.995 8.995 8.566 0.429 RESID 174 (R): N 123.857 123.857 127.079 -3.222 RESID 174 (R): HA 4.677 4.677 4.830 -0.153 RESID 174 (R): C 172.976 172.976 175.130 -2.154 RESID 174 (R): CA 51.432 51.432 53.717 -2.285 RESID 174 (R): CB 32.071 32.071 35.098 -3.027 RESID 174 (R): H 8.719 8.719 9.214 -0.495 RESID 175 (G): N 107.316 107.316 108.954 -1.638 RESID 175 (G): C 171.907 171.907 173.545 -1.638 RESID 175 (G): CA 42.856 42.856 44.070 -1.214 RESID 175 (G): H 8.819 8.819 8.557 0.262 RESID 176 (K): N 123.236 123.236 122.822 0.414 RESID 176 (K): HA 4.186 4.186 4.472 -0.286 RESID 176 (K): C 174.264 174.264 176.908 -2.644 RESID 176 (K): CA 54.457 54.457 55.853 -1.396 RESID 176 (K): CB 30.881 30.881 33.953 -3.072 RESID 176 (K): H 7.892 7.892 8.335 -0.443 RESID 177 (I): N 123.107 123.107 122.620 0.487 RESID 177 (I): HA 4.125 4.125 4.117 0.008 RESID 177 (I): C 173.624 173.624 176.836 -3.212 RESID 177 (I): CA 58.457 58.457 61.976 -3.519 RESID 177 (I): CB 35.974 35.974 38.047 -2.073 RESID 177 (I): H 8.336 8.336 8.383 -0.047 RESID 178 (S): N 119.794 119.794 124.165 -4.371 RESID 178 (S): HA 4.412 4.412 4.173 0.239 RESID 178 (S): C 171.390 171.390 174.678 -3.288 RESID 178 (S): CA 55.133 55.133 59.832 -4.699 RESID 178 (S): CB 61.209 61.209 63.465 -2.256 RESID 178 (S): H 8.321 8.321 8.819 -0.498 RESID 179 (N): N 121.785 121.785 118.623 3.162 RESID 179 (N): HA 4.739 4.739 4.582 0.157 RESID 179 (N): C 171.591 171.591 174.667 -3.076 RESID 179 (N): CA 50.627 50.627 53.152 -2.525 RESID 179 (N): CB 36.475 36.475 38.091 -1.616 RESID 179 (N): H 8.434 8.434 8.200 0.234 N HA C CA CB H RESID 97 (E): -0.822 -0.212 -2.707 -2.202 -3.661 0.067 RESID 98 (G): 3.019 ----- -3.909 -2.626 ----- -0.053 RESID 99 (R): 1.418 -0.055 -1.961 -3.568 -2.582 0.157 RESID 100 (H): 3.038 -0.375 -3.108 -2.078 -4.324 0.820 RESID 101 (M): 0.240 -0.244 -3.693 -2.410 -3.095 0.051 RESID 102 (D): -0.124 0.055 -2.377 -2.920 -2.706 0.009 RESID 103 (L): -3.450 0.401 -3.070 -2.999 -0.795 0.087 RESID 104 (T): -3.155 0.098 -4.153 -3.089 -1.878 -0.193 RESID 105 (I): -2.029 0.402 -2.961 -3.224 -1.613 0.782 RESID 106 (S): -0.592 0.060 -2.139 -4.320 -4.702 -0.186 RESID 107 (N): 1.702 0.101 -2.458 -2.975 -1.955 -0.171 RESID 108 (E): -0.698 -0.009 -2.083 -3.297 -1.788 0.402 RESID 109 (L): 1.296 -0.024 -1.718 -1.976 -4.724 0.725 RESID 110 (T): -0.973 -0.134 -2.108 -3.446 -2.896 -0.305 RESID 111 (G): 1.801 ----- -3.412 -2.148 ----- -0.155 RESID 112 (E): -1.551 -0.268 -3.649 -2.625 -1.279 -0.343 RESID 113 (I): 2.033 0.284 -3.466 -2.277 -1.302 -0.207 RESID 114 (Y): 0.828 0.071 -4.597 -3.917 -2.301 0.360 RESID 115 (G): 1.744 ----- -3.438 -3.163 ----- -0.329 RESID 116 (P): ----- 0.196 -2.344 -3.344 -0.204 ----- RESID 117 (I): 2.248 -0.164 -4.273 -2.518 -2.901 0.844 RESID 118 (E): -0.299 0.641 -2.148 -3.460 -1.635 -0.291 RESID 119 (V): 1.029 0.134 -2.031 -3.565 -2.856 0.326 RESID 120 (S): -0.278 -0.905 -2.602 -2.265 -5.077 -0.402 RESID 121 (E): 1.778 0.012 -4.758 -3.687 -2.940 -0.367 RESID 122 (D): -0.280 0.052 -2.699 -1.758 -1.478 -0.570 RESID 123 (M): 1.105 -0.313 -2.743 -2.524 -1.942 0.036 RESID 124 (A): 1.171 -0.364 -0.213 -2.214 -3.217 0.462 RESID 125 (L): 2.334 -0.242 -2.537 -2.571 -5.029 -0.423 RESID 126 (T): -3.044 -0.277 -1.594 -3.625 -2.322 -0.867 RESID 127 (D): -1.060 0.040 -2.311 -2.515 -2.247 -0.350 RESID 128 (L): 2.397 0.052 -2.606 -2.577 -4.051 -0.446 RESID 129 (I): 0.572 -0.456 -2.914 -3.835 -4.145 -0.003 RESID 130 (A): -2.087 0.169 -1.446 -2.546 -2.939 -0.433 RESID 131 (L): 2.327 0.100 -2.574 -2.079 -3.013 -0.447 RESID 132 (L): -0.769 -0.171 -1.249 -3.016 -3.407 0.035 RESID 133 (Q): 2.782 0.357 -3.709 -2.968 -1.744 0.297 RESID 134 (A): -0.112 -0.020 -1.269 -1.983 -2.463 0.066 RESID 135 (D): -4.282 0.109 -2.362 -3.375 -1.917 -0.245 RESID 136 (C): -1.842 0.202 -3.883 -5.043 -0.442 0.129 RESID 137 (G): -0.669 ----- -2.203 -1.974 ----- 0.161 RESID 138 (F): -1.110 0.247 -2.888 -1.412 -0.971 -0.608 RESID 139 (D): 4.538 0.096 -2.763 -3.935 -1.992 2.559 RESID 140 (K): 0.564 0.423 -2.587 -1.810 -1.822 0.837 RESID 141 (T): -2.702 -0.195 -1.703 -1.398 -2.765 0.257 RESID 142 (K): 0.836 -0.130 -2.854 -2.865 -1.350 -0.750 RESID 143 (H): 4.919 0.293 -2.771 -4.309 0.048 0.007 RESID 144 (D): -0.932 -0.109 -2.935 -2.797 -1.155 -0.208 RESID 145 (L): -0.823 0.063 -2.732 -3.384 -2.265 0.311 RESID 146 (Y): -1.442 -0.532 -1.641 -2.062 -2.513 0.363 RESID 147 (Y): -3.158 0.039 -2.120 -3.532 -4.407 -0.323 RESID 148 (N): 0.276 -0.120 -3.032 -1.724 -3.784 0.187 RESID 149 (M): 4.300 0.153 -2.301 -3.333 -1.179 0.090 RESID 150 (D): 1.433 -0.045 -2.595 -1.401 -3.656 0.145 RESID 151 (I): 1.447 -0.461 -2.047 -1.895 -2.098 -0.081 RESID 152 (L): 0.271 0.080 -3.932 -3.530 -1.649 0.324 RESID 153 (D): -0.339 -0.099 -3.936 -2.591 -3.135 0.449 RESID 154 (S): -4.308 -0.331 -3.619 -2.674 -2.532 -0.721 RESID 155 (N): 0.781 -0.049 -2.202 -2.869 -2.680 0.430 RESID 156 (R): -1.205 0.024 -2.606 -2.530 -1.287 -0.235 RESID 157 (T): -2.256 -0.142 -2.864 -2.526 -2.068 -0.331 RESID 158 (Q): 0.019 -0.124 -3.498 -1.531 -2.379 -0.532 RESID 159 (S): 1.390 -0.194 -3.390 -3.074 -2.404 -0.462 RESID 160 (L): -4.563 -0.166 -2.173 -2.530 -4.474 -0.433 RESID 161 (K): -2.543 0.048 -0.638 -3.306 -2.278 -0.029 RESID 162 (E): 2.695 -0.214 -2.431 -2.368 -2.335 0.192 RESID 163 (L): 2.040 -0.272 -3.070 -2.202 -2.197 0.482 RESID 164 (G): -0.510 ----- -2.664 -2.776 ----- 0.065 RESID 165 (L): -1.200 -0.659 -3.280 -1.880 -2.683 -0.369 RESID 166 (K): -0.028 -0.292 -4.649 -2.966 -1.974 -0.372 RESID 167 (T): -1.038 -0.206 -3.509 -2.309 -1.816 -0.446 RESID 168 (D): 1.998 -0.290 -2.456 0.026 -4.374 0.678 RESID 169 (D): 1.025 -0.089 -3.466 -1.825 -2.414 0.036 RESID 170 (L): -0.855 -0.062 -1.529 -3.254 -2.061 -0.354 RESID 171 (L): 0.459 0.089 -3.057 -2.138 -2.691 -0.174 RESID 172 (L): -0.898 0.059 -2.741 -2.781 -2.401 -0.014 RESID 173 (I): 0.849 -0.117 -2.296 -0.769 -0.403 0.429 RESID 174 (R): -3.222 -0.153 -2.154 -2.285 -3.027 -0.495 RESID 175 (G): -1.638 ----- -1.638 -1.214 ----- 0.262 RESID 176 (K): 0.414 -0.286 -2.644 -1.396 -3.072 -0.443 RESID 177 (I): 0.487 0.008 -3.212 -3.519 -2.073 -0.047 RESID 178 (S): -4.371 0.239 -3.288 -4.699 -2.256 -0.498 RESID 179 (N): 3.162 0.157 -3.076 -2.525 -1.616 0.234 DATA CS_STAT_INFO N RMS: 2.069 ppm Count: 83 Average Difference: 0.006 +/- 2.082 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 90 Average Difference: 0.054 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 2.850 ppm Count: 84 Average Difference: 2.720 +/- 0.854 ppm DATA CS_STAT_INFO CA RMS: 2.810 ppm Count: 84 Average Difference: 2.677 +/- 0.859 ppm DATA CS_STAT_INFO CB RMS: 2.715 ppm Count: 78 Average Difference: 2.478 +/- 1.115 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 83 Average Difference: 0.009 +/- 0.483 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 119.916 3.453 RESID 96 (I): HA 4.028 4.028 4.480 -0.452 RESID 96 (I): C 173.090 173.090 174.125 -1.035 RESID 96 (I): CA 58.179 58.179 61.472 -3.293 RESID 96 (I): CB 35.986 35.986 39.101 -3.115 RESID 96 (I): H 7.966 7.966 8.483 -0.517 RESID 97 (E): N 125.407 125.407 124.921 0.486 RESID 97 (E): HA 4.223 4.223 4.642 -0.419 RESID 97 (E): C 173.962 173.962 175.550 -1.588 RESID 97 (E): CA 53.771 53.771 55.516 -1.745 RESID 97 (E): CB 27.694 27.694 31.259 -3.564 RESID 97 (E): H 8.445 8.445 8.533 -0.088 RESID 98 (G): N 110.529 110.529 108.061 2.468 RESID 98 (G): C 171.069 171.069 174.684 -3.615 RESID 98 (G): CA 42.322 42.322 44.515 -2.193 RESID 98 (G): H 8.333 8.333 8.463 -0.130 RESID 99 (R): N 120.647 120.647 120.839 -0.192 RESID 99 (R): HA 4.193 4.193 4.289 -0.096 RESID 99 (R): C 173.490 173.490 175.108 -1.618 RESID 99 (R): CA 53.749 53.749 56.296 -2.547 RESID 99 (R): CB 27.949 27.949 28.834 -0.885 RESID 99 (R): H 8.388 8.388 8.556 -0.168 RESID 100 (H): N 120.797 120.797 120.994 -0.197 RESID 100 (H): HA 5.215 5.215 5.560 -0.345 RESID 100 (H): C 170.919 170.919 174.824 -3.905 RESID 100 (H): CA 51.853 51.853 54.364 -2.510 RESID 100 (H): CB 28.876 28.876 34.360 -5.484 RESID 100 (H): H 8.427 8.427 8.079 0.348 RESID 101 (M): N 118.999 118.999 118.373 0.626 RESID 101 (M): HA 4.600 4.600 4.833 -0.233 RESID 101 (M): C 170.000 170.000 174.040 -4.040 RESID 101 (M): CA 51.785 51.785 54.281 -2.496 RESID 101 (M): CB 33.540 33.540 36.305 -2.765 RESID 101 (M): H 9.123 9.123 9.250 -0.127 RESID 102 (D): N 122.054 122.054 122.724 -0.670 RESID 102 (D): HA 5.491 5.491 5.527 -0.036 RESID 102 (D): C 173.413 173.413 175.559 -2.146 RESID 102 (D): CA 50.320 50.320 53.394 -3.074 RESID 102 (D): CB 39.722 39.722 42.164 -2.442 RESID 102 (D): H 8.469 8.469 8.528 -0.059 RESID 103 (L): N 122.521 122.521 126.719 -4.198 RESID 103 (L): HA 5.046 5.046 4.813 0.233 RESID 103 (L): C 173.374 173.374 176.553 -3.179 RESID 103 (L): CA 50.607 50.607 53.764 -3.158 RESID 103 (L): CB 43.482 43.482 44.268 -0.786 RESID 103 (L): H 8.906 8.906 8.484 0.422 RESID 104 (T): N 118.388 118.388 121.434 -3.046 RESID 104 (T): HA 4.742 4.742 4.770 -0.028 RESID 104 (T): C 169.447 169.447 173.459 -4.012 RESID 104 (T): CA 59.633 59.633 62.308 -2.675 RESID 104 (T): CB 67.582 67.582 69.819 -2.237 RESID 104 (T): H 8.252 8.252 8.629 -0.377 RESID 105 (I): N 125.507 125.507 126.881 -1.374 RESID 105 (I): HA 5.101 5.101 4.856 0.245 RESID 105 (I): C 172.181 172.181 174.898 -2.717 RESID 105 (I): CA 55.943 55.943 58.953 -3.010 RESID 105 (I): CB 37.062 37.062 39.212 -2.150 RESID 105 (I): H 8.899 8.899 8.188 0.711 RESID 106 (S): N 121.089 121.089 120.702 0.387 RESID 106 (S): HA 5.069 5.069 5.101 -0.032 RESID 106 (S): C 170.721 170.721 172.872 -2.151 RESID 106 (S): CA 52.959 52.959 56.747 -3.788 RESID 106 (S): CB 61.679 61.679 65.658 -3.979 RESID 106 (S): H 9.002 9.002 9.184 -0.182 RESID 107 (N): N 125.868 125.868 126.619 -0.751 RESID 107 (N): HA 4.979 4.979 4.801 0.178 RESID 107 (N): C 172.989 172.989 175.721 -2.732 RESID 107 (N): CA 49.736 49.736 53.036 -3.300 RESID 107 (N): CB 36.444 36.444 39.362 -2.918 RESID 107 (N): H 8.925 8.925 9.059 -0.134 RESID 108 (E): N 125.394 125.394 127.802 -2.408 RESID 108 (E): HA 4.056 4.056 4.172 -0.116 RESID 108 (E): C 175.116 175.116 177.201 -2.085 RESID 108 (E): CA 55.648 55.648 58.739 -3.091 RESID 108 (E): CB 27.700 27.700 29.769 -2.069 RESID 108 (E): H 8.812 8.812 8.605 0.207 RESID 109 (L): N 118.962 118.962 119.271 -0.309 RESID 109 (L): HA 4.237 4.237 4.324 -0.087 RESID 109 (L): C 176.749 176.749 178.775 -2.026 RESID 109 (L): CA 54.582 54.582 57.055 -2.473 RESID 109 (L): CB 37.973 37.973 41.910 -3.937 RESID 109 (L): H 8.451 8.451 7.972 0.479 RESID 110 (T): N 106.273 106.273 107.597 -1.324 RESID 110 (T): HA 4.347 4.347 4.442 -0.095 RESID 110 (T): C 173.847 173.847 175.984 -2.137 RESID 110 (T): CA 58.381 58.381 62.053 -3.672 RESID 110 (T): CB 67.866 67.866 70.743 -2.877 RESID 110 (T): H 7.277 7.277 7.802 -0.525 RESID 111 (G): N 111.840 111.840 111.137 0.703 RESID 111 (G): C 171.299 171.299 174.783 -3.484 RESID 111 (G): CA 42.965 42.965 45.138 -2.172 RESID 111 (G): H 8.277 8.277 8.193 0.084 RESID 112 (E): N 119.781 119.781 120.809 -1.028 RESID 112 (E): HA 4.164 4.164 4.452 -0.288 RESID 112 (E): C 171.995 171.995 175.760 -3.765 RESID 112 (E): CA 53.639 53.639 56.496 -2.857 RESID 112 (E): CB 29.521 29.521 30.734 -1.213 RESID 112 (E): H 7.529 7.529 7.874 -0.345 RESID 113 (I): N 122.444 122.444 121.503 0.941 RESID 113 (I): HA 4.703 4.703 4.402 0.301 RESID 113 (I): C 172.266 172.266 175.984 -3.718 RESID 113 (I): CA 56.970 56.970 59.185 -2.215 RESID 113 (I): CB 37.026 37.026 37.630 -0.604 RESID 113 (I): H 8.171 8.171 8.342 -0.171 RESID 114 (Y): N 128.112 128.112 126.897 1.215 RESID 114 (Y): HA 4.770 4.770 4.734 0.036 RESID 114 (Y): C 171.658 171.658 176.555 -4.897 RESID 114 (Y): CA 53.773 53.773 57.276 -3.503 RESID 114 (Y): CB 38.812 38.812 40.457 -1.645 RESID 114 (Y): H 9.437 9.437 9.178 0.259 RESID 115 (G): N 110.310 110.310 108.250 2.060 RESID 115 (G): C 168.928 168.928 172.564 -3.636 RESID 115 (G): CA 40.748 40.748 43.818 -3.070 RESID 115 (G): H 8.382 8.382 8.682 -0.300 RESID 116 (P): HA 4.636 4.636 4.505 0.131 RESID 116 (P): C 173.928 173.928 176.266 -2.338 RESID 116 (P): CA 59.684 59.684 62.758 -3.074 RESID 116 (P): CB 31.606 31.606 31.909 -0.303 RESID 117 (I): N 123.634 123.634 120.705 2.929 RESID 117 (I): HA 4.341 4.341 4.552 -0.211 RESID 117 (I): C 171.195 171.195 175.178 -3.983 RESID 117 (I): CA 57.024 57.024 59.375 -2.351 RESID 117 (I): CB 37.275 37.275 40.371 -3.096 RESID 117 (I): H 9.534 9.534 8.671 0.863 RESID 118 (E): N 125.901 125.901 125.977 -0.076 RESID 118 (E): HA 5.016 5.016 4.491 0.525 RESID 118 (E): C 173.573 173.573 175.676 -2.103 RESID 118 (E): CA 52.809 52.809 56.350 -3.541 RESID 118 (E): CB 27.887 27.887 29.644 -1.757 RESID 118 (E): H 8.296 8.296 8.568 -0.272 RESID 119 (V): N 119.239 119.239 119.853 -0.614 RESID 119 (V): HA 4.615 4.615 4.387 0.228 RESID 119 (V): C 172.108 172.108 174.133 -2.025 RESID 119 (V): CA 55.743 55.743 59.225 -3.482 RESID 119 (V): CB 32.959 32.959 35.845 -2.886 RESID 119 (V): H 8.979 8.979 8.467 0.512 RESID 120 (S): N 114.845 114.845 114.824 0.021 RESID 120 (S): HA 4.383 4.383 5.052 -0.669 RESID 120 (S): C 173.572 173.572 175.825 -2.253 RESID 120 (S): CA 54.569 54.569 55.467 -0.898 RESID 120 (S): CB 61.278 61.278 65.155 -3.877 RESID 120 (S): H 8.171 8.171 8.322 -0.151 RESID 121 (E): N 124.493 124.493 125.104 -0.611 RESID 121 (E): HA 4.033 4.033 4.047 -0.014 RESID 121 (E): C 171.865 171.865 176.286 -4.421 RESID 121 (E): CA 55.546 55.546 59.007 -3.461 RESID 121 (E): CB 26.688 26.688 29.453 -2.765 RESID 121 (E): H 8.474 8.474 9.005 -0.531 RESID 122 (D): N 114.875 114.875 118.822 -3.947 RESID 122 (D): HA 4.643 4.643 4.734 -0.091 RESID 122 (D): C 172.956 172.956 175.600 -2.644 RESID 122 (D): CA 51.240 51.240 53.410 -2.170 RESID 122 (D): CB 38.661 38.661 40.885 -2.224 RESID 122 (D): H 7.755 7.755 7.977 -0.222 RESID 123 (M): N 122.256 122.256 121.045 1.211 RESID 123 (M): HA 3.990 3.990 4.286 -0.296 RESID 123 (M): C 172.097 172.097 174.330 -2.233 RESID 123 (M): CA 53.909 53.909 56.296 -2.387 RESID 123 (M): CB 31.724 31.724 33.979 -2.255 RESID 123 (M): H 7.401 7.401 7.581 -0.180 RESID 124 (A): N 127.989 127.989 126.883 1.106 RESID 124 (A): HA 4.185 4.185 4.591 -0.406 RESID 124 (A): C 177.582 177.582 178.045 -0.463 RESID 124 (A): CA 49.111 49.111 51.180 -2.069 RESID 124 (A): CB 16.897 16.897 20.380 -3.483 RESID 124 (A): H 8.852 8.852 8.461 0.391 RESID 125 (L): N 124.744 124.744 122.633 2.111 RESID 125 (L): HA 3.810 3.810 4.085 -0.275 RESID 125 (L): C 175.807 175.807 178.438 -2.631 RESID 125 (L): CA 55.705 55.705 58.353 -2.648 RESID 125 (L): CB 37.002 37.002 41.708 -4.706 RESID 125 (L): H 8.624 8.624 8.973 -0.349 RESID 126 (T): N 107.639 107.639 110.319 -2.680 RESID 126 (T): HA 3.747 3.747 4.046 -0.299 RESID 126 (T): C 174.479 174.479 176.319 -1.840 RESID 126 (T): CA 62.482 62.482 65.672 -3.190 RESID 126 (T): CB 65.431 65.431 68.607 -3.176 RESID 126 (T): H 7.704 7.704 8.466 -0.762 RESID 127 (D): N 121.897 121.897 122.849 -0.952 RESID 127 (D): HA 4.600 4.600 4.531 0.069 RESID 127 (D): C 175.970 175.970 178.107 -2.137 RESID 127 (D): CA 54.281 54.281 56.795 -2.514 RESID 127 (D): CB 37.779 37.779 40.130 -2.351 RESID 127 (D): H 7.020 7.020 7.917 -0.897 RESID 128 (L): N 125.095 125.095 122.551 2.544 RESID 128 (L): HA 4.093 4.093 4.050 0.043 RESID 128 (L): C 175.625 175.625 178.167 -2.542 RESID 128 (L): CA 55.275 55.275 57.895 -2.620 RESID 128 (L): CB 37.801 37.801 41.854 -4.053 RESID 128 (L): H 7.775 7.775 8.061 -0.286 RESID 129 (I): N 119.087 119.087 118.479 0.608 RESID 129 (I): HA 3.171 3.171 3.721 -0.550 RESID 129 (I): C 174.699 174.699 177.574 -2.875 RESID 129 (I): CA 61.600 61.600 65.337 -3.737 RESID 129 (I): CB 33.160 33.160 37.371 -4.211 RESID 129 (I): H 8.506 8.506 7.984 0.522 RESID 130 (A): N 121.150 121.150 123.378 -2.228 RESID 130 (A): HA 4.229 4.229 4.054 0.175 RESID 130 (A): C 178.076 178.076 179.530 -1.454 RESID 130 (A): CA 52.675 52.675 55.245 -2.571 RESID 130 (A): CB 15.091 15.091 18.025 -2.934 RESID 130 (A): H 7.414 7.414 7.899 -0.485 RESID 131 (L): N 122.122 122.122 119.675 2.447 RESID 131 (L): HA 4.133 4.133 4.053 0.080 RESID 131 (L): C 175.953 175.953 178.525 -2.572 RESID 131 (L): CA 55.738 55.738 57.815 -2.076 RESID 131 (L): CB 39.175 39.175 42.223 -3.048 RESID 131 (L): H 7.411 7.411 7.779 -0.367 RESID 132 (L): N 118.373 118.373 119.156 -0.783 RESID 132 (L): HA 3.720 3.720 3.934 -0.214 RESID 132 (L): C 178.439 178.439 179.693 -1.254 RESID 132 (L): CA 54.750 54.750 57.806 -3.056 RESID 132 (L): CB 37.945 37.945 41.397 -3.452 RESID 132 (L): H 8.393 8.393 8.260 0.133 RESID 133 (Q): N 121.342 121.342 118.454 2.888 RESID 133 (Q): HA 4.671 4.671 4.285 0.386 RESID 133 (Q): C 174.767 174.767 178.496 -3.729 RESID 133 (Q): CA 55.942 55.942 58.902 -2.960 RESID 133 (Q): CB 26.894 26.894 28.578 -1.684 RESID 133 (Q): H 8.879 8.879 8.606 0.273 RESID 134 (A): N 121.096 121.096 121.242 -0.146 RESID 134 (A): HA 4.157 4.157 4.181 -0.024 RESID 134 (A): C 177.346 177.346 178.613 -1.267 RESID 134 (A): CA 52.093 52.093 54.093 -2.000 RESID 134 (A): CB 16.159 16.159 18.646 -2.487 RESID 134 (A): H 7.446 7.446 7.381 0.065 RESID 135 (D): N 114.176 114.176 118.690 -4.514 RESID 135 (D): HA 4.781 4.781 4.696 0.085 RESID 135 (D): C 175.627 175.627 177.532 -1.905 RESID 135 (D): CA 53.144 53.144 55.887 -2.743 RESID 135 (D): CB 40.130 40.130 42.203 -2.072 RESID 135 (D): H 8.422 8.422 8.608 -0.186 RESID 136 (C): N 114.632 114.632 116.787 -2.155 RESID 136 (C): HA 4.115 4.115 4.570 -0.455 RESID 136 (C): C 171.829 171.829 175.725 -3.896 RESID 136 (C): CA 54.206 54.206 59.069 -4.863 RESID 136 (C): CB 26.851 26.851 28.360 -1.509 RESID 136 (C): H 7.675 7.675 7.624 0.051 RESID 137 (G): N 106.852 106.852 107.620 -0.768 RESID 137 (G): C 171.901 171.901 174.179 -2.278 RESID 137 (G): CA 43.718 43.718 45.671 -1.953 RESID 137 (G): H 7.829 7.829 7.727 0.102 RESID 138 (F): N 120.603 120.603 121.469 -0.866 RESID 138 (F): HA 4.484 4.484 4.248 0.236 RESID 138 (F): C 171.363 171.363 174.371 -3.008 RESID 138 (F): CA 55.646 55.646 57.057 -1.411 RESID 138 (F): CB 38.335 38.335 39.033 -0.698 RESID 138 (F): H 7.339 7.339 7.972 -0.633 RESID 139 (D): N 133.493 133.493 129.085 4.408 RESID 139 (D): HA 4.649 4.649 4.536 0.113 RESID 139 (D): C 173.524 173.524 176.372 -2.848 RESID 139 (D): CA 49.009 49.009 52.554 -3.545 RESID 139 (D): CB 39.445 39.445 41.122 -1.677 RESID 139 (D): H 10.624 10.624 8.217 2.407 RESID 140 (K): N 124.540 124.540 124.936 -0.396 RESID 140 (K): HA 3.972 3.972 3.579 0.393 RESID 140 (K): C 174.182 174.182 176.983 -2.801 RESID 140 (K): CA 55.738 55.738 57.700 -1.962 RESID 140 (K): CB 29.829 29.829 31.541 -1.712 RESID 140 (K): H 8.858 8.858 7.817 1.041 RESID 141 (T): N 109.766 109.766 108.453 1.313 RESID 141 (T): HA 4.200 4.200 4.375 -0.175 RESID 141 (T): C 172.694 172.694 175.479 -2.785 RESID 141 (T): CA 60.690 60.690 63.548 -2.858 RESID 141 (T): CB 66.700 66.700 69.232 -2.532 RESID 141 (T): H 8.477 8.477 8.231 0.246 RESID 142 (K): N 118.834 118.834 119.574 -0.740 RESID 142 (K): HA 4.293 4.293 4.366 -0.073 RESID 142 (K): C 173.009 173.009 175.416 -2.407 RESID 142 (K): CA 53.557 53.557 56.707 -3.150 RESID 142 (K): CB 33.173 33.173 34.674 -1.501 RESID 142 (K): H 7.078 7.078 7.716 -0.638 RESID 143 (H): N 121.743 121.743 117.502 4.241 RESID 143 (H): HA 5.411 5.411 5.222 0.189 RESID 143 (H): C 170.614 170.614 173.588 -2.974 RESID 143 (H): CA 51.177 51.177 55.581 -4.404 RESID 143 (H): CB 33.980 33.980 34.111 -0.131 RESID 143 (H): H 8.044 8.044 8.171 -0.127 RESID 144 (D): N 118.538 118.538 119.471 -0.933 RESID 144 (D): HA 5.194 5.194 5.366 -0.172 RESID 144 (D): C 171.326 171.326 174.181 -2.855 RESID 144 (D): CA 50.729 50.729 53.391 -2.662 RESID 144 (D): CB 44.169 44.169 45.356 -1.187 RESID 144 (D): H 9.037 9.037 9.229 -0.192 RESID 145 (L): N 123.222 123.222 123.503 -0.281 RESID 145 (L): HA 5.195 5.195 4.943 0.252 RESID 145 (L): C 172.097 172.097 174.862 -2.765 RESID 145 (L): CA 50.489 50.489 53.955 -3.466 RESID 145 (L): CB 42.073 42.073 44.114 -2.041 RESID 145 (L): H 9.211 9.211 8.959 0.252 RESID 146 (Y): N 124.523 124.523 125.594 -1.071 RESID 146 (Y): HA 5.125 5.125 5.647 -0.522 RESID 146 (Y): C 172.960 172.960 174.570 -1.610 RESID 146 (Y): CA 54.224 54.224 56.217 -1.993 RESID 146 (Y): CB 39.521 39.521 42.096 -2.575 RESID 146 (Y): H 9.729 9.729 9.369 0.360 RESID 147 (Y): N 120.278 120.278 123.250 -2.972 RESID 147 (Y): HA 4.981 4.981 4.966 0.015 RESID 147 (Y): C 172.603 172.603 174.976 -2.373 RESID 147 (Y): CA 53.023 53.023 55.925 -2.902 RESID 147 (Y): CB 37.861 37.861 42.154 -4.293 RESID 147 (Y): H 8.847 8.847 9.047 -0.200 RESID 148 (N): N 127.571 127.571 127.599 -0.028 RESID 148 (N): HA 3.931 3.931 4.098 -0.167 RESID 148 (N): C 171.666 171.666 174.777 -3.111 RESID 148 (N): CA 52.146 52.146 53.910 -1.764 RESID 148 (N): CB 33.744 33.744 37.605 -3.861 RESID 148 (N): H 9.240 9.240 9.224 0.016 RESID 149 (M): N 114.800 114.800 110.289 4.511 RESID 149 (M): HA 4.332 4.332 4.186 0.146 RESID 149 (M): C 172.569 172.569 174.917 -2.348 RESID 149 (M): CA 53.375 53.375 56.812 -3.438 RESID 149 (M): CB 29.579 29.579 30.784 -1.205 RESID 149 (M): H 8.435 8.435 8.396 0.039 RESID 150 (D): N 120.771 120.771 119.432 1.339 RESID 150 (D): HA 4.901 4.901 4.929 -0.028 RESID 150 (D): C 171.523 171.523 174.340 -2.817 RESID 150 (D): CA 50.774 50.774 52.232 -1.458 RESID 150 (D): CB 40.618 40.618 44.023 -3.405 RESID 150 (D): H 8.049 8.049 7.860 0.189 RESID 151 (I): N 122.426 122.426 121.154 1.272 RESID 151 (I): HA 3.432 3.432 3.637 -0.205 RESID 151 (I): C 173.911 173.911 175.998 -2.087 RESID 151 (I): CA 58.923 58.923 61.158 -2.235 RESID 151 (I): CB 36.323 36.323 38.117 -1.794 RESID 151 (I): H 8.167 8.167 8.249 -0.082 RESID 152 (L): N 130.060 130.060 130.011 0.049 RESID 152 (L): HA 4.347 4.347 4.399 -0.052 RESID 152 (L): C 171.941 171.941 175.586 -3.645 RESID 152 (L): CA 50.434 50.434 53.487 -3.054 RESID 152 (L): CB 39.131 39.131 40.508 -1.377 RESID 152 (L): H 8.879 8.879 8.763 0.116 RESID 153 (D): N 123.724 123.724 123.408 0.316 RESID 153 (D): HA 4.401 4.401 4.461 -0.060 RESID 153 (D): C 173.776 173.776 177.659 -3.883 RESID 153 (D): CA 51.498 51.498 54.932 -3.434 RESID 153 (D): CB 39.232 39.232 42.231 -2.999 RESID 153 (D): H 8.263 8.263 7.759 0.504 RESID 154 (S): N 118.520 118.520 122.948 -4.428 RESID 154 (S): HA 3.946 3.946 4.253 -0.307 RESID 154 (S): C 171.147 171.147 175.318 -4.171 RESID 154 (S): CA 57.414 57.414 60.506 -3.092 RESID 154 (S): CB 60.625 60.625 62.931 -2.306 RESID 154 (S): H 8.148 8.148 9.094 -0.946 RESID 155 (N): N 117.858 117.858 119.484 -1.626 RESID 155 (N): HA 4.669 4.669 4.772 -0.103 RESID 155 (N): C 173.214 173.214 174.874 -1.660 RESID 155 (N): CA 50.617 50.617 52.874 -2.257 RESID 155 (N): CB 36.386 36.386 39.553 -3.167 RESID 155 (N): H 8.447 8.447 8.578 -0.131 RESID 156 (R): N 120.412 120.412 121.084 -0.672 RESID 156 (R): HA 4.275 4.275 4.309 -0.034 RESID 156 (R): C 173.254 173.254 175.955 -2.701 RESID 156 (R): CA 54.165 54.165 56.861 -2.696 RESID 156 (R): CB 28.513 28.513 30.221 -1.708 RESID 156 (R): H 7.573 7.573 7.644 -0.071 RESID 157 (T): N 111.331 111.331 113.018 -1.687 RESID 157 (T): HA 4.299 4.299 4.456 -0.157 RESID 157 (T): C 171.802 171.802 174.665 -2.863 RESID 157 (T): CA 58.545 58.545 60.966 -2.421 RESID 157 (T): CB 66.406 66.406 68.588 -2.182 RESID 157 (T): H 8.074 8.074 8.460 -0.386 RESID 158 (Q): N 121.132 121.132 120.658 0.474 RESID 158 (Q): HA 4.300 4.300 4.592 -0.292 RESID 158 (Q): C 171.791 171.791 175.271 -3.480 RESID 158 (Q): CA 54.040 54.040 55.813 -1.773 RESID 158 (Q): CB 28.518 28.518 30.864 -2.346 RESID 158 (Q): H 7.212 7.212 7.728 -0.516 RESID 159 (S): N 116.035 116.035 114.850 1.185 RESID 159 (S): HA 4.914 4.914 4.998 -0.084 RESID 159 (S): C 172.686 172.686 176.615 -3.929 RESID 159 (S): CA 53.828 53.828 57.511 -3.683 RESID 159 (S): CB 63.291 63.291 64.877 -1.586 RESID 159 (S): H 8.675 8.675 9.017 -0.342 RESID 160 (L): N 117.232 117.232 124.571 -7.339 RESID 160 (L): HA 3.750 3.750 3.900 -0.150 RESID 160 (L): C 176.536 176.536 178.167 -1.631 RESID 160 (L): CA 55.384 55.384 58.086 -2.702 RESID 160 (L): CB 36.695 36.695 41.264 -4.569 RESID 160 (L): H 8.165 8.165 8.965 -0.800 RESID 161 (K): N 117.371 117.371 120.020 -2.649 RESID 161 (K): HA 3.996 3.996 3.918 0.078 RESID 161 (K): C 177.885 177.885 178.431 -0.546 RESID 161 (K): CA 56.215 56.215 59.511 -3.296 RESID 161 (K): CB 30.046 30.046 32.282 -2.236 RESID 161 (K): H 8.279 8.279 8.162 0.117 RESID 162 (E): N 121.556 121.556 118.007 3.549 RESID 162 (E): HA 3.888 3.888 4.151 -0.263 RESID 162 (E): C 175.783 175.783 178.069 -2.286 RESID 162 (E): CA 56.189 56.189 58.166 -1.977 RESID 162 (E): CB 27.097 27.097 29.556 -2.459 RESID 162 (E): H 7.785 7.785 7.693 0.092 RESID 163 (L): N 118.309 118.309 116.837 1.472 RESID 163 (L): HA 4.077 4.077 4.431 -0.354 RESID 163 (L): C 174.035 174.035 177.258 -3.223 RESID 163 (L): CA 52.855 52.855 54.828 -1.973 RESID 163 (L): CB 39.739 39.739 42.297 -2.558 RESID 163 (L): H 7.761 7.761 7.296 0.465 RESID 164 (G): N 105.113 105.113 105.898 -0.785 RESID 164 (G): C 171.419 171.419 174.090 -2.671 RESID 164 (G): CA 42.400 42.400 45.161 -2.761 RESID 164 (G): H 7.541 7.541 7.382 0.159 RESID 165 (L): N 119.694 119.694 120.572 -0.878 RESID 165 (L): HA 4.099 4.099 4.787 -0.688 RESID 165 (L): C 173.046 173.046 176.215 -3.169 RESID 165 (L): CA 53.143 53.143 54.662 -1.519 RESID 165 (L): CB 39.851 39.851 42.693 -2.842 RESID 165 (L): H 7.092 7.092 7.402 -0.310 RESID 166 (K): N 120.238 120.238 118.777 1.461 RESID 166 (K): HA 4.479 4.479 4.741 -0.262 RESID 166 (K): C 172.130 172.130 176.767 -4.637 RESID 166 (K): CA 51.673 51.673 54.678 -3.005 RESID 166 (K): CB 32.767 32.767 34.927 -2.160 RESID 166 (K): H 8.762 8.762 8.747 0.015 RESID 167 (T): N 112.584 112.584 114.021 -1.437 RESID 167 (T): HA 4.099 4.099 4.325 -0.226 RESID 167 (T): C 171.075 171.075 174.757 -3.682 RESID 167 (T): CA 61.596 61.596 64.097 -2.501 RESID 167 (T): CB 66.846 66.846 68.493 -1.647 RESID 167 (T): H 8.193 8.193 8.680 -0.487 RESID 168 (D): N 120.502 120.502 118.554 1.948 RESID 168 (D): HA 4.449 4.449 4.745 -0.296 RESID 168 (D): C 172.811 172.811 175.125 -2.314 RESID 168 (D): CA 53.643 53.643 54.168 -0.525 RESID 168 (D): CB 36.760 36.760 40.909 -4.149 RESID 168 (D): H 8.875 8.875 8.275 0.600 RESID 169 (D): N 121.364 121.364 120.837 0.527 RESID 169 (D): HA 4.816 4.816 4.875 -0.059 RESID 169 (D): C 171.282 171.282 174.804 -3.522 RESID 169 (D): CA 52.436 52.436 54.256 -1.820 RESID 169 (D): CB 40.506 40.506 42.622 -2.116 RESID 169 (D): H 7.871 7.871 7.824 0.047 RESID 170 (L): N 121.018 121.018 123.851 -2.833 RESID 170 (L): HA 5.205 5.205 5.162 0.043 RESID 170 (L): C 173.496 173.496 175.270 -1.774 RESID 170 (L): CA 50.766 50.766 54.039 -3.273 RESID 170 (L): CB 42.906 42.906 44.282 -1.376 RESID 170 (L): H 8.097 8.097 8.573 -0.476 RESID 171 (L): N 124.862 124.862 126.044 -1.182 RESID 171 (L): HA 5.173 5.173 5.039 0.134 RESID 171 (L): C 172.309 172.309 175.403 -3.094 RESID 171 (L): CA 50.683 50.683 52.994 -2.311 RESID 171 (L): CB 42.003 42.003 44.310 -2.307 RESID 171 (L): H 8.832 8.832 9.143 -0.311 RESID 172 (L): N 120.993 120.993 122.670 -1.677 RESID 172 (L): HA 5.442 5.442 5.340 0.102 RESID 172 (L): C 173.470 173.470 176.245 -2.775 RESID 172 (L): CA 50.643 50.643 53.338 -2.695 RESID 172 (L): CB 42.887 42.887 44.841 -1.954 RESID 172 (L): H 8.749 8.749 8.821 -0.072 RESID 173 (I): N 122.853 122.853 121.917 0.936 RESID 173 (I): HA 4.767 4.767 4.732 0.035 RESID 173 (I): C 172.167 172.167 175.076 -2.909 RESID 173 (I): CA 58.772 58.772 59.390 -0.618 RESID 173 (I): CB 37.255 37.255 37.303 -0.048 RESID 173 (I): H 8.995 8.995 8.760 0.235 RESID 174 (R): N 123.857 123.857 126.847 -2.990 RESID 174 (R): HA 4.677 4.677 4.806 -0.129 RESID 174 (R): C 172.976 172.976 174.928 -1.952 RESID 174 (R): CA 51.432 51.432 54.074 -2.642 RESID 174 (R): CB 32.071 32.071 35.153 -3.082 RESID 174 (R): H 8.719 8.719 9.253 -0.534 RESID 175 (G): N 107.316 107.316 107.260 0.056 RESID 175 (G): C 171.907 171.907 174.163 -2.256 RESID 175 (G): CA 42.856 42.856 44.395 -1.539 RESID 175 (G): H 8.819 8.819 8.735 0.084 RESID 176 (K): N 123.236 123.236 122.716 0.520 RESID 176 (K): HA 4.186 4.186 4.238 -0.052 RESID 176 (K): C 174.264 174.264 178.013 -3.749 RESID 176 (K): CA 54.457 54.457 58.415 -3.958 RESID 176 (K): CB 30.881 30.881 32.958 -2.077 RESID 176 (K): H 7.892 7.892 8.227 -0.335 RESID 177 (I): N 123.107 123.107 121.002 2.105 RESID 177 (I): HA 4.125 4.125 4.004 0.121 RESID 177 (I): C 173.624 173.624 175.552 -1.928 RESID 177 (I): CA 58.457 58.457 61.958 -3.501 RESID 177 (I): CB 35.974 35.974 36.284 -0.310 RESID 177 (I): H 8.336 8.336 8.166 0.170 RESID 178 (S): N 119.794 119.794 120.370 -0.576 RESID 178 (S): HA 4.412 4.412 4.543 -0.131 RESID 178 (S): C 171.390 171.390 173.877 -2.487 RESID 178 (S): CA 55.133 55.133 58.236 -3.103 RESID 178 (S): CB 61.209 61.209 63.911 -2.703 RESID 178 (S): H 8.321 8.321 8.392 -0.071 RESID 179 (N): N 121.785 121.785 118.552 3.233 RESID 179 (N): HA 4.739 4.739 4.873 -0.134 RESID 179 (N): C 171.591 171.591 174.837 -3.246 RESID 179 (N): CA 50.627 50.627 52.607 -1.980 RESID 179 (N): CB 36.475 36.475 39.859 -3.384 RESID 179 (N): H 8.434 8.434 7.765 0.669 N HA C CA CB H RESID 97 (E): 0.486 -0.419 -1.588 -1.745 -3.564 -0.088 RESID 98 (G): 2.468 ----- -3.615 -2.193 ----- -0.130 RESID 99 (R): -0.192 -0.096 -1.618 -2.547 -0.885 -0.168 RESID 100 (H): -0.197 -0.345 -3.905 -2.510 -5.484 0.348 RESID 101 (M): 0.626 -0.233 -4.040 -2.496 -2.765 -0.127 RESID 102 (D): -0.670 -0.036 -2.146 -3.074 -2.442 -0.059 RESID 103 (L): -4.198 0.233 -3.179 -3.158 -0.786 0.422 RESID 104 (T): -3.046 -0.028 -4.012 -2.675 -2.237 -0.377 RESID 105 (I): -1.374 0.245 -2.717 -3.010 -2.150 0.711 RESID 106 (S): 0.387 -0.032 -2.151 -3.788 -3.979 -0.182 RESID 107 (N): -0.751 0.178 -2.732 -3.300 -2.918 -0.134 RESID 108 (E): -2.408 -0.116 -2.085 -3.091 -2.069 0.207 RESID 109 (L): -0.309 -0.087 -2.026 -2.473 -3.937 0.479 RESID 110 (T): -1.324 -0.095 -2.137 -3.672 -2.877 -0.525 RESID 111 (G): 0.703 ----- -3.484 -2.172 ----- 0.084 RESID 112 (E): -1.028 -0.288 -3.765 -2.857 -1.213 -0.345 RESID 113 (I): 0.941 0.301 -3.718 -2.215 -0.604 -0.171 RESID 114 (Y): 1.215 0.036 -4.897 -3.503 -1.645 0.259 RESID 115 (G): 2.060 ----- -3.636 -3.070 ----- -0.300 RESID 116 (P): ----- 0.131 -2.338 -3.074 -0.303 ----- RESID 117 (I): 2.929 -0.211 -3.983 -2.351 -3.096 0.863 RESID 118 (E): -0.076 0.525 -2.103 -3.541 -1.757 -0.272 RESID 119 (V): -0.614 0.228 -2.025 -3.482 -2.886 0.512 RESID 120 (S): 0.021 -0.669 -2.253 -0.898 -3.877 -0.151 RESID 121 (E): -0.611 -0.014 -4.421 -3.461 -2.765 -0.531 RESID 122 (D): -3.947 -0.091 -2.644 -2.170 -2.224 -0.222 RESID 123 (M): 1.211 -0.296 -2.233 -2.387 -2.255 -0.180 RESID 124 (A): 1.106 -0.406 -0.463 -2.069 -3.483 0.391 RESID 125 (L): 2.111 -0.275 -2.631 -2.648 -4.706 -0.349 RESID 126 (T): -2.680 -0.299 -1.840 -3.190 -3.176 -0.762 RESID 127 (D): -0.952 0.069 -2.137 -2.514 -2.351 -0.897 RESID 128 (L): 2.544 0.043 -2.542 -2.620 -4.053 -0.286 RESID 129 (I): 0.608 -0.550 -2.875 -3.737 -4.211 0.522 RESID 130 (A): -2.228 0.175 -1.454 -2.571 -2.934 -0.485 RESID 131 (L): 2.447 0.080 -2.572 -2.076 -3.048 -0.367 RESID 132 (L): -0.783 -0.214 -1.254 -3.056 -3.452 0.133 RESID 133 (Q): 2.888 0.386 -3.729 -2.960 -1.684 0.273 RESID 134 (A): -0.146 -0.024 -1.267 -2.000 -2.487 0.065 RESID 135 (D): -4.514 0.085 -1.905 -2.743 -2.072 -0.186 RESID 136 (C): -2.155 -0.455 -3.896 -4.863 -1.509 0.051 RESID 137 (G): -0.768 ----- -2.278 -1.953 ----- 0.102 RESID 138 (F): -0.866 0.236 -3.008 -1.411 -0.698 -0.633 RESID 139 (D): 4.408 0.113 -2.848 -3.545 -1.677 2.407 RESID 140 (K): -0.396 0.393 -2.801 -1.962 -1.712 1.041 RESID 141 (T): 1.313 -0.175 -2.785 -2.858 -2.532 0.246 RESID 142 (K): -0.740 -0.073 -2.407 -3.150 -1.501 -0.638 RESID 143 (H): 4.241 0.189 -2.974 -4.404 -0.131 -0.127 RESID 144 (D): -0.933 -0.172 -2.855 -2.662 -1.187 -0.192 RESID 145 (L): -0.281 0.252 -2.765 -3.466 -2.041 0.252 RESID 146 (Y): -1.071 -0.522 -1.610 -1.993 -2.575 0.360 RESID 147 (Y): -2.972 0.015 -2.373 -2.902 -4.293 -0.200 RESID 148 (N): -0.028 -0.167 -3.111 -1.764 -3.861 0.016 RESID 149 (M): 4.511 0.146 -2.348 -3.438 -1.205 0.039 RESID 150 (D): 1.339 -0.028 -2.817 -1.458 -3.405 0.189 RESID 151 (I): 1.272 -0.205 -2.087 -2.235 -1.794 -0.082 RESID 152 (L): 0.049 -0.052 -3.645 -3.054 -1.377 0.116 RESID 153 (D): 0.316 -0.060 -3.883 -3.434 -2.999 0.504 RESID 154 (S): -4.428 -0.307 -4.171 -3.092 -2.306 -0.946 RESID 155 (N): -1.626 -0.103 -1.660 -2.257 -3.167 -0.131 RESID 156 (R): -0.672 -0.034 -2.701 -2.696 -1.708 -0.071 RESID 157 (T): -1.687 -0.157 -2.863 -2.421 -2.182 -0.386 RESID 158 (Q): 0.474 -0.292 -3.480 -1.773 -2.346 -0.516 RESID 159 (S): 1.185 -0.084 -3.929 -3.683 -1.586 -0.342 RESID 160 (L): -7.339 -0.150 -1.631 -2.702 -4.569 -0.800 RESID 161 (K): -2.649 0.078 -0.546 -3.296 -2.236 0.117 RESID 162 (E): 3.549 -0.263 -2.286 -1.977 -2.459 0.092 RESID 163 (L): 1.472 -0.354 -3.223 -1.973 -2.558 0.465 RESID 164 (G): -0.785 ----- -2.671 -2.761 ----- 0.159 RESID 165 (L): -0.878 -0.688 -3.169 -1.519 -2.842 -0.310 RESID 166 (K): 1.461 -0.262 -4.637 -3.005 -2.160 0.015 RESID 167 (T): -1.437 -0.226 -3.682 -2.501 -1.647 -0.487 RESID 168 (D): 1.948 -0.296 -2.314 -0.525 -4.149 0.600 RESID 169 (D): 0.527 -0.059 -3.522 -1.820 -2.116 0.047 RESID 170 (L): -2.833 0.043 -1.774 -3.273 -1.376 -0.476 RESID 171 (L): -1.182 0.134 -3.094 -2.311 -2.307 -0.311 RESID 172 (L): -1.677 0.102 -2.775 -2.695 -1.954 -0.072 RESID 173 (I): 0.936 0.035 -2.909 -0.618 -0.048 0.235 RESID 174 (R): -2.990 -0.129 -1.952 -2.642 -3.082 -0.534 RESID 175 (G): 0.056 ----- -2.256 -1.539 ----- 0.084 RESID 176 (K): 0.520 -0.052 -3.749 -3.958 -2.077 -0.335 RESID 177 (I): 2.105 0.121 -1.928 -3.501 -0.310 0.170 RESID 178 (S): -0.576 -0.131 -2.487 -3.103 -2.703 -0.071 RESID 179 (N): 3.233 -0.134 -3.246 -1.980 -3.384 0.669 DATA CS_STAT_INFO N RMS: 2.146 ppm Count: 83 Average Difference: 0.119 +/- 2.156 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 90 Average Difference: 0.067 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 2.864 ppm Count: 84 Average Difference: 2.718 +/- 0.908 ppm DATA CS_STAT_INFO CA RMS: 2.784 ppm Count: 84 Average Difference: 2.673 +/- 0.781 ppm DATA CS_STAT_INFO CB RMS: 2.668 ppm Count: 78 Average Difference: 2.426 +/- 1.117 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 83 Average Difference: 0.027 +/- 0.479 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 119.008 4.361 RESID 96 (I): HA 4.028 4.028 4.418 -0.390 RESID 96 (I): C 173.090 173.090 175.248 -2.158 RESID 96 (I): CA 58.179 58.179 59.581 -1.402 RESID 96 (I): CB 35.986 35.986 40.252 -4.266 RESID 96 (I): H 7.966 7.966 7.591 0.375 RESID 97 (E): N 125.407 125.407 123.559 1.848 RESID 97 (E): HA 4.223 4.223 4.697 -0.474 RESID 97 (E): C 173.962 173.962 176.212 -2.250 RESID 97 (E): CA 53.771 53.771 56.091 -2.320 RESID 97 (E): CB 27.694 27.694 30.544 -2.850 RESID 97 (E): H 8.445 8.445 8.636 -0.191 RESID 98 (G): N 110.529 110.529 110.123 0.406 RESID 98 (G): C 171.069 171.069 173.283 -2.214 RESID 98 (G): CA 42.322 42.322 45.076 -2.754 RESID 98 (G): H 8.333 8.333 8.185 0.148 RESID 99 (R): N 120.647 120.647 118.570 2.077 RESID 99 (R): HA 4.193 4.193 4.352 -0.159 RESID 99 (R): C 173.490 173.490 175.193 -1.703 RESID 99 (R): CA 53.749 53.749 56.540 -2.791 RESID 99 (R): CB 27.949 27.949 30.944 -2.995 RESID 99 (R): H 8.388 8.388 8.472 -0.084 RESID 100 (H): N 120.797 120.797 119.384 1.413 RESID 100 (H): HA 5.215 5.215 5.453 -0.238 RESID 100 (H): C 170.919 170.919 174.212 -3.293 RESID 100 (H): CA 51.853 51.853 54.694 -2.841 RESID 100 (H): CB 28.876 28.876 32.701 -3.825 RESID 100 (H): H 8.427 8.427 7.684 0.743 RESID 101 (M): N 118.999 118.999 119.855 -0.856 RESID 101 (M): HA 4.600 4.600 4.834 -0.234 RESID 101 (M): C 170.000 170.000 173.637 -3.637 RESID 101 (M): CA 51.785 51.785 54.252 -2.466 RESID 101 (M): CB 33.540 33.540 36.823 -3.283 RESID 101 (M): H 9.123 9.123 8.896 0.227 RESID 102 (D): N 122.054 122.054 122.238 -0.184 RESID 102 (D): HA 5.491 5.491 5.305 0.186 RESID 102 (D): C 173.413 173.413 175.680 -2.267 RESID 102 (D): CA 50.320 50.320 53.918 -3.598 RESID 102 (D): CB 39.722 39.722 42.682 -2.960 RESID 102 (D): H 8.469 8.469 8.424 0.045 RESID 103 (L): N 122.521 122.521 126.236 -3.715 RESID 103 (L): HA 5.046 5.046 4.811 0.235 RESID 103 (L): C 173.374 173.374 176.282 -2.908 RESID 103 (L): CA 50.607 50.607 53.623 -3.016 RESID 103 (L): CB 43.482 43.482 44.903 -1.421 RESID 103 (L): H 8.906 8.906 8.863 0.043 RESID 104 (T): N 118.388 118.388 120.981 -2.593 RESID 104 (T): HA 4.742 4.742 4.730 0.012 RESID 104 (T): C 169.447 169.447 173.488 -4.041 RESID 104 (T): CA 59.633 59.633 62.359 -2.726 RESID 104 (T): CB 67.582 67.582 69.730 -2.148 RESID 104 (T): H 8.252 8.252 8.214 0.038 RESID 105 (I): N 125.507 125.507 127.016 -1.509 RESID 105 (I): HA 5.101 5.101 4.718 0.383 RESID 105 (I): C 172.181 172.181 174.728 -2.547 RESID 105 (I): CA 55.943 55.943 59.065 -3.122 RESID 105 (I): CB 37.062 37.062 38.951 -1.889 RESID 105 (I): H 8.899 8.899 8.315 0.584 RESID 106 (S): N 121.089 121.089 121.448 -0.359 RESID 106 (S): HA 5.069 5.069 5.127 -0.058 RESID 106 (S): C 170.721 170.721 172.938 -2.217 RESID 106 (S): CA 52.959 52.959 56.541 -3.582 RESID 106 (S): CB 61.679 61.679 65.570 -3.891 RESID 106 (S): H 9.002 9.002 9.052 -0.050 RESID 107 (N): N 125.868 125.868 126.830 -0.962 RESID 107 (N): HA 4.979 4.979 4.832 0.147 RESID 107 (N): C 172.989 172.989 176.016 -3.027 RESID 107 (N): CA 49.736 49.736 53.279 -3.543 RESID 107 (N): CB 36.444 36.444 39.727 -3.283 RESID 107 (N): H 8.925 8.925 9.140 -0.215 RESID 108 (E): N 125.394 125.394 127.469 -2.075 RESID 108 (E): HA 4.056 4.056 4.246 -0.190 RESID 108 (E): C 175.116 175.116 177.472 -2.356 RESID 108 (E): CA 55.648 55.648 58.477 -2.829 RESID 108 (E): CB 27.700 27.700 29.934 -2.234 RESID 108 (E): H 8.812 8.812 8.922 -0.110 RESID 109 (L): N 118.962 118.962 119.138 -0.176 RESID 109 (L): HA 4.237 4.237 4.326 -0.089 RESID 109 (L): C 176.749 176.749 178.711 -1.962 RESID 109 (L): CA 54.582 54.582 56.855 -2.273 RESID 109 (L): CB 37.973 37.973 42.972 -4.999 RESID 109 (L): H 8.451 8.451 7.990 0.461 RESID 110 (T): N 106.273 106.273 107.618 -1.345 RESID 110 (T): HA 4.347 4.347 4.450 -0.103 RESID 110 (T): C 173.847 173.847 176.064 -2.217 RESID 110 (T): CA 58.381 58.381 61.976 -3.595 RESID 110 (T): CB 67.866 67.866 70.841 -2.975 RESID 110 (T): H 7.277 7.277 7.887 -0.610 RESID 111 (G): N 111.840 111.840 110.415 1.425 RESID 111 (G): C 171.299 171.299 174.776 -3.477 RESID 111 (G): CA 42.965 42.965 45.174 -2.209 RESID 111 (G): H 8.277 8.277 7.957 0.321 RESID 112 (E): N 119.781 119.781 121.546 -1.765 RESID 112 (E): HA 4.164 4.164 4.393 -0.229 RESID 112 (E): C 171.995 171.995 175.694 -3.699 RESID 112 (E): CA 53.639 53.639 56.235 -2.596 RESID 112 (E): CB 29.521 29.521 30.633 -1.112 RESID 112 (E): H 7.529 7.529 7.861 -0.332 RESID 113 (I): N 122.444 122.444 122.108 0.336 RESID 113 (I): HA 4.703 4.703 4.456 0.247 RESID 113 (I): C 172.266 172.266 176.042 -3.776 RESID 113 (I): CA 56.970 56.970 59.148 -2.178 RESID 113 (I): CB 37.026 37.026 37.566 -0.540 RESID 113 (I): H 8.171 8.171 8.374 -0.203 RESID 114 (Y): N 128.112 128.112 127.141 0.971 RESID 114 (Y): HA 4.770 4.770 4.697 0.073 RESID 114 (Y): C 171.658 171.658 176.714 -5.056 RESID 114 (Y): CA 53.773 53.773 57.707 -3.934 RESID 114 (Y): CB 38.812 38.812 40.514 -1.702 RESID 114 (Y): H 9.437 9.437 9.143 0.294 RESID 115 (G): N 110.310 110.310 108.331 1.979 RESID 115 (G): C 168.928 168.928 172.374 -3.446 RESID 115 (G): CA 40.748 40.748 43.876 -3.128 RESID 115 (G): H 8.382 8.382 8.647 -0.265 RESID 116 (P): HA 4.636 4.636 4.434 0.202 RESID 116 (P): C 173.928 173.928 176.251 -2.323 RESID 116 (P): CA 59.684 59.684 63.101 -3.417 RESID 116 (P): CB 31.606 31.606 31.756 -0.150 RESID 117 (I): N 123.634 123.634 121.416 2.218 RESID 117 (I): HA 4.341 4.341 4.520 -0.179 RESID 117 (I): C 171.195 171.195 175.321 -4.126 RESID 117 (I): CA 57.024 57.024 59.736 -2.712 RESID 117 (I): CB 37.275 37.275 40.259 -2.984 RESID 117 (I): H 9.534 9.534 8.749 0.785 RESID 118 (E): N 125.901 125.901 127.284 -1.383 RESID 118 (E): HA 5.016 5.016 4.477 0.539 RESID 118 (E): C 173.573 173.573 175.816 -2.243 RESID 118 (E): CA 52.809 52.809 56.203 -3.394 RESID 118 (E): CB 27.887 27.887 29.763 -1.876 RESID 118 (E): H 8.296 8.296 8.659 -0.363 RESID 119 (V): N 119.239 119.239 118.765 0.474 RESID 119 (V): HA 4.615 4.615 4.573 0.042 RESID 119 (V): C 172.108 172.108 174.052 -1.944 RESID 119 (V): CA 55.743 55.743 59.443 -3.700 RESID 119 (V): CB 32.959 32.959 35.760 -2.801 RESID 119 (V): H 8.979 8.979 8.835 0.144 RESID 120 (S): N 114.845 114.845 115.275 -0.430 RESID 120 (S): HA 4.383 4.383 5.337 -0.954 RESID 120 (S): C 173.572 173.572 176.291 -2.719 RESID 120 (S): CA 54.569 54.569 56.549 -1.980 RESID 120 (S): CB 61.278 61.278 66.044 -4.766 RESID 120 (S): H 8.171 8.171 8.685 -0.514 RESID 121 (E): N 124.493 124.493 123.532 0.961 RESID 121 (E): HA 4.033 4.033 4.043 -0.010 RESID 121 (E): C 171.865 171.865 176.743 -4.878 RESID 121 (E): CA 55.546 55.546 59.358 -3.812 RESID 121 (E): CB 26.688 26.688 29.611 -2.923 RESID 121 (E): H 8.474 8.474 8.972 -0.498 RESID 122 (D): N 114.875 114.875 116.233 -1.358 RESID 122 (D): HA 4.643 4.643 4.576 0.067 RESID 122 (D): C 172.956 172.956 176.011 -3.055 RESID 122 (D): CA 51.240 51.240 53.289 -2.050 RESID 122 (D): CB 38.661 38.661 40.559 -1.898 RESID 122 (D): H 7.755 7.755 8.377 -0.622 RESID 123 (M): N 122.256 122.256 121.180 1.076 RESID 123 (M): HA 3.990 3.990 4.286 -0.296 RESID 123 (M): C 172.097 172.097 174.344 -2.247 RESID 123 (M): CA 53.909 53.909 56.246 -2.337 RESID 123 (M): CB 31.724 31.724 33.867 -2.143 RESID 123 (M): H 7.401 7.401 7.515 -0.114 RESID 124 (A): N 127.989 127.989 126.781 1.208 RESID 124 (A): HA 4.185 4.185 4.603 -0.418 RESID 124 (A): C 177.582 177.582 178.030 -0.448 RESID 124 (A): CA 49.111 49.111 51.107 -1.996 RESID 124 (A): CB 16.897 16.897 20.473 -3.576 RESID 124 (A): H 8.852 8.852 8.453 0.399 RESID 125 (L): N 124.744 124.744 121.815 2.929 RESID 125 (L): HA 3.810 3.810 4.085 -0.275 RESID 125 (L): C 175.807 175.807 178.402 -2.595 RESID 125 (L): CA 55.705 55.705 58.301 -2.596 RESID 125 (L): CB 37.002 37.002 41.462 -4.460 RESID 125 (L): H 8.624 8.624 8.918 -0.294 RESID 126 (T): N 107.639 107.639 111.132 -3.493 RESID 126 (T): HA 3.747 3.747 4.087 -0.340 RESID 126 (T): C 174.479 174.479 176.447 -1.968 RESID 126 (T): CA 62.482 62.482 65.715 -3.233 RESID 126 (T): CB 65.431 65.431 67.996 -2.565 RESID 126 (T): H 7.704 7.704 8.247 -0.543 RESID 127 (D): N 121.897 121.897 123.207 -1.310 RESID 127 (D): HA 4.600 4.600 4.532 0.068 RESID 127 (D): C 175.970 175.970 178.140 -2.170 RESID 127 (D): CA 54.281 54.281 56.973 -2.692 RESID 127 (D): CB 37.779 37.779 39.980 -2.201 RESID 127 (D): H 7.020 7.020 7.920 -0.900 RESID 128 (L): N 125.095 125.095 122.424 2.671 RESID 128 (L): HA 4.093 4.093 4.049 0.044 RESID 128 (L): C 175.625 175.625 178.161 -2.536 RESID 128 (L): CA 55.275 55.275 57.829 -2.554 RESID 128 (L): CB 37.801 37.801 41.852 -4.051 RESID 128 (L): H 7.775 7.775 8.092 -0.317 RESID 129 (I): N 119.087 119.087 118.484 0.603 RESID 129 (I): HA 3.171 3.171 3.619 -0.449 RESID 129 (I): C 174.699 174.699 177.509 -2.810 RESID 129 (I): CA 61.600 61.600 65.220 -3.620 RESID 129 (I): CB 33.160 33.160 37.329 -4.169 RESID 129 (I): H 8.506 8.506 7.901 0.605 RESID 130 (A): N 121.150 121.150 123.365 -2.215 RESID 130 (A): HA 4.229 4.229 4.008 0.221 RESID 130 (A): C 178.076 178.076 179.435 -1.359 RESID 130 (A): CA 52.675 52.675 55.273 -2.598 RESID 130 (A): CB 15.091 15.091 18.358 -3.267 RESID 130 (A): H 7.414 7.414 8.024 -0.610 RESID 131 (L): N 122.122 122.122 119.697 2.425 RESID 131 (L): HA 4.133 4.133 4.117 0.016 RESID 131 (L): C 175.953 175.953 178.414 -2.461 RESID 131 (L): CA 55.738 55.738 57.568 -1.830 RESID 131 (L): CB 39.175 39.175 41.915 -2.740 RESID 131 (L): H 7.411 7.411 7.777 -0.366 RESID 132 (L): N 118.373 118.373 119.113 -0.740 RESID 132 (L): HA 3.720 3.720 3.860 -0.140 RESID 132 (L): C 178.439 178.439 179.609 -1.170 RESID 132 (L): CA 54.750 54.750 57.840 -3.090 RESID 132 (L): CB 37.945 37.945 41.077 -3.132 RESID 132 (L): H 8.393 8.393 8.151 0.242 RESID 133 (Q): N 121.342 121.342 118.669 2.673 RESID 133 (Q): HA 4.671 4.671 4.316 0.355 RESID 133 (Q): C 174.767 174.767 178.443 -3.676 RESID 133 (Q): CA 55.942 55.942 58.962 -3.019 RESID 133 (Q): CB 26.894 26.894 28.670 -1.776 RESID 133 (Q): H 8.879 8.879 8.637 0.242 RESID 134 (A): N 121.096 121.096 121.182 -0.086 RESID 134 (A): HA 4.157 4.157 4.177 -0.020 RESID 134 (A): C 177.346 177.346 178.633 -1.287 RESID 134 (A): CA 52.093 52.093 54.053 -1.960 RESID 134 (A): CB 16.159 16.159 18.575 -2.416 RESID 134 (A): H 7.446 7.446 7.394 0.052 RESID 135 (D): N 114.176 114.176 118.198 -4.022 RESID 135 (D): HA 4.781 4.781 4.640 0.141 RESID 135 (D): C 175.627 175.627 177.899 -2.272 RESID 135 (D): CA 53.144 53.144 55.888 -2.744 RESID 135 (D): CB 40.130 40.130 42.147 -2.017 RESID 135 (D): H 8.422 8.422 8.663 -0.241 RESID 136 (C): N 114.632 114.632 117.809 -3.177 RESID 136 (C): HA 4.115 4.115 4.175 -0.060 RESID 136 (C): C 171.829 171.829 175.503 -3.674 RESID 136 (C): CA 54.206 54.206 58.838 -4.632 RESID 136 (C): CB 26.851 26.851 28.818 -1.967 RESID 136 (C): H 7.675 7.675 7.655 0.020 RESID 137 (G): N 106.852 106.852 107.570 -0.718 RESID 137 (G): C 171.901 171.901 174.100 -2.199 RESID 137 (G): CA 43.718 43.718 45.668 -1.950 RESID 137 (G): H 7.829 7.829 7.661 0.168 RESID 138 (F): N 120.603 120.603 121.575 -0.972 RESID 138 (F): HA 4.484 4.484 4.132 0.352 RESID 138 (F): C 171.363 171.363 174.292 -2.929 RESID 138 (F): CA 55.646 55.646 57.178 -1.532 RESID 138 (F): CB 38.335 38.335 39.196 -0.861 RESID 138 (F): H 7.339 7.339 7.869 -0.530 RESID 139 (D): N 133.493 133.493 128.793 4.700 RESID 139 (D): HA 4.649 4.649 4.588 0.061 RESID 139 (D): C 173.524 173.524 176.482 -2.958 RESID 139 (D): CA 49.009 49.009 53.104 -4.095 RESID 139 (D): CB 39.445 39.445 41.781 -2.336 RESID 139 (D): H 10.624 10.624 7.871 2.753 RESID 140 (K): N 124.540 124.540 124.777 -0.237 RESID 140 (K): HA 3.972 3.972 3.449 0.523 RESID 140 (K): C 174.182 174.182 177.053 -2.871 RESID 140 (K): CA 55.738 55.738 58.091 -2.353 RESID 140 (K): CB 29.829 29.829 31.888 -2.059 RESID 140 (K): H 8.858 8.858 8.289 0.569 RESID 141 (T): N 109.766 109.766 111.235 -1.469 RESID 141 (T): HA 4.200 4.200 4.396 -0.196 RESID 141 (T): C 172.694 172.694 175.013 -2.319 RESID 141 (T): CA 60.690 60.690 62.568 -1.878 RESID 141 (T): CB 66.700 66.700 69.082 -2.382 RESID 141 (T): H 8.477 8.477 8.368 0.109 RESID 142 (K): N 118.834 118.834 118.587 0.247 RESID 142 (K): HA 4.293 4.293 4.290 0.003 RESID 142 (K): C 173.009 173.009 175.474 -2.465 RESID 142 (K): CA 53.557 53.557 56.946 -3.389 RESID 142 (K): CB 33.173 33.173 33.838 -0.665 RESID 142 (K): H 7.078 7.078 7.682 -0.604 RESID 143 (H): N 121.743 121.743 116.760 4.983 RESID 143 (H): HA 5.411 5.411 4.985 0.426 RESID 143 (H): C 170.614 170.614 173.496 -2.882 RESID 143 (H): CA 51.177 51.177 55.432 -4.255 RESID 143 (H): CB 33.980 33.980 33.695 0.285 RESID 143 (H): H 8.044 8.044 7.923 0.121 RESID 144 (D): N 118.538 118.538 119.331 -0.793 RESID 144 (D): HA 5.194 5.194 5.224 -0.030 RESID 144 (D): C 171.326 171.326 174.273 -2.947 RESID 144 (D): CA 50.729 50.729 53.583 -2.854 RESID 144 (D): CB 44.169 44.169 45.369 -1.200 RESID 144 (D): H 9.037 9.037 9.105 -0.068 RESID 145 (L): N 123.222 123.222 124.399 -1.177 RESID 145 (L): HA 5.195 5.195 5.120 0.075 RESID 145 (L): C 172.097 172.097 174.684 -2.587 RESID 145 (L): CA 50.489 50.489 53.894 -3.405 RESID 145 (L): CB 42.073 42.073 44.360 -2.287 RESID 145 (L): H 9.211 9.211 9.043 0.168 RESID 146 (Y): N 124.523 124.523 126.235 -1.712 RESID 146 (Y): HA 5.125 5.125 5.592 -0.467 RESID 146 (Y): C 172.960 172.960 174.520 -1.560 RESID 146 (Y): CA 54.224 54.224 56.411 -2.187 RESID 146 (Y): CB 39.521 39.521 41.973 -2.452 RESID 146 (Y): H 9.729 9.729 9.359 0.370 RESID 147 (Y): N 120.278 120.278 124.047 -3.769 RESID 147 (Y): HA 4.981 4.981 4.905 0.076 RESID 147 (Y): C 172.603 172.603 174.857 -2.254 RESID 147 (Y): CA 53.023 53.023 56.735 -3.712 RESID 147 (Y): CB 37.861 37.861 42.551 -4.690 RESID 147 (Y): H 8.847 8.847 9.246 -0.399 RESID 148 (N): N 127.571 127.571 126.960 0.611 RESID 148 (N): HA 3.931 3.931 4.036 -0.105 RESID 148 (N): C 171.666 171.666 174.897 -3.231 RESID 148 (N): CA 52.146 52.146 53.585 -1.439 RESID 148 (N): CB 33.744 33.744 37.721 -3.977 RESID 148 (N): H 9.240 9.240 9.002 0.238 RESID 149 (M): N 114.800 114.800 110.863 3.937 RESID 149 (M): HA 4.332 4.332 4.123 0.209 RESID 149 (M): C 172.569 172.569 175.031 -2.462 RESID 149 (M): CA 53.375 53.375 56.774 -3.399 RESID 149 (M): CB 29.579 29.579 30.935 -1.356 RESID 149 (M): H 8.435 8.435 8.407 0.028 RESID 150 (D): N 120.771 120.771 119.059 1.712 RESID 150 (D): HA 4.901 4.901 4.969 -0.068 RESID 150 (D): C 171.523 171.523 173.826 -2.303 RESID 150 (D): CA 50.774 50.774 52.272 -1.498 RESID 150 (D): CB 40.618 40.618 44.564 -3.946 RESID 150 (D): H 8.049 8.049 7.919 0.130 RESID 151 (I): N 122.426 122.426 121.004 1.422 RESID 151 (I): HA 3.432 3.432 3.933 -0.501 RESID 151 (I): C 173.911 173.911 175.771 -1.860 RESID 151 (I): CA 58.923 58.923 60.737 -1.814 RESID 151 (I): CB 36.323 36.323 38.373 -2.050 RESID 151 (I): H 8.167 8.167 8.221 -0.054 RESID 152 (L): N 130.060 130.060 129.117 0.943 RESID 152 (L): HA 4.347 4.347 4.309 0.038 RESID 152 (L): C 171.941 171.941 175.771 -3.830 RESID 152 (L): CA 50.434 50.434 53.944 -3.510 RESID 152 (L): CB 39.131 39.131 41.844 -2.713 RESID 152 (L): H 8.879 8.879 8.526 0.353 RESID 153 (D): N 123.724 123.724 124.748 -1.024 RESID 153 (D): HA 4.401 4.401 4.517 -0.116 RESID 153 (D): C 173.776 173.776 177.284 -3.508 RESID 153 (D): CA 51.498 51.498 54.340 -2.842 RESID 153 (D): CB 39.232 39.232 42.239 -3.007 RESID 153 (D): H 8.263 8.263 8.378 -0.115 RESID 154 (S): N 118.520 118.520 121.910 -3.390 RESID 154 (S): HA 3.946 3.946 4.324 -0.378 RESID 154 (S): C 171.147 171.147 174.900 -3.753 RESID 154 (S): CA 57.414 57.414 59.871 -2.457 RESID 154 (S): CB 60.625 60.625 63.062 -2.437 RESID 154 (S): H 8.148 8.148 8.886 -0.738 RESID 155 (N): N 117.858 117.858 117.598 0.260 RESID 155 (N): HA 4.669 4.669 4.774 -0.105 RESID 155 (N): C 173.214 173.214 175.347 -2.133 RESID 155 (N): CA 50.617 50.617 53.419 -2.802 RESID 155 (N): CB 36.386 36.386 39.228 -2.842 RESID 155 (N): H 8.447 8.447 8.530 -0.083 RESID 156 (R): N 120.412 120.412 121.424 -1.012 RESID 156 (R): HA 4.275 4.275 4.310 -0.035 RESID 156 (R): C 173.254 173.254 176.052 -2.798 RESID 156 (R): CA 54.165 54.165 57.049 -2.884 RESID 156 (R): CB 28.513 28.513 30.610 -2.096 RESID 156 (R): H 7.573 7.573 7.599 -0.026 RESID 157 (T): N 111.331 111.331 112.360 -1.029 RESID 157 (T): HA 4.299 4.299 4.444 -0.145 RESID 157 (T): C 171.802 171.802 175.030 -3.228 RESID 157 (T): CA 58.545 58.545 61.262 -2.717 RESID 157 (T): CB 66.406 66.406 68.454 -2.048 RESID 157 (T): H 8.074 8.074 8.341 -0.267 RESID 158 (Q): N 121.132 121.132 120.159 0.973 RESID 158 (Q): HA 4.300 4.300 4.478 -0.178 RESID 158 (Q): C 171.791 171.791 175.212 -3.421 RESID 158 (Q): CA 54.040 54.040 56.091 -2.051 RESID 158 (Q): CB 28.518 28.518 30.365 -1.847 RESID 158 (Q): H 7.212 7.212 7.808 -0.596 RESID 159 (S): N 116.035 116.035 114.786 1.249 RESID 159 (S): HA 4.914 4.914 5.014 -0.100 RESID 159 (S): C 172.686 172.686 176.617 -3.931 RESID 159 (S): CA 53.828 53.828 57.373 -3.546 RESID 159 (S): CB 63.291 63.291 65.020 -1.730 RESID 159 (S): H 8.675 8.675 8.965 -0.290 RESID 160 (L): N 117.232 117.232 124.347 -7.115 RESID 160 (L): HA 3.750 3.750 3.880 -0.130 RESID 160 (L): C 176.536 176.536 178.092 -1.556 RESID 160 (L): CA 55.384 55.384 58.024 -2.640 RESID 160 (L): CB 36.695 36.695 41.248 -4.553 RESID 160 (L): H 8.165 8.165 8.886 -0.721 RESID 161 (K): N 117.371 117.371 119.851 -2.480 RESID 161 (K): HA 3.996 3.996 3.908 0.088 RESID 161 (K): C 177.885 177.885 178.509 -0.624 RESID 161 (K): CA 56.215 56.215 59.468 -3.253 RESID 161 (K): CB 30.046 30.046 32.313 -2.267 RESID 161 (K): H 8.279 8.279 8.153 0.126 RESID 162 (E): N 121.556 121.556 118.344 3.212 RESID 162 (E): HA 3.888 3.888 4.120 -0.232 RESID 162 (E): C 175.783 175.783 178.266 -2.483 RESID 162 (E): CA 56.189 56.189 58.361 -2.172 RESID 162 (E): CB 27.097 27.097 29.480 -2.383 RESID 162 (E): H 7.785 7.785 7.674 0.111 RESID 163 (L): N 118.309 118.309 118.491 -0.182 RESID 163 (L): HA 4.077 4.077 4.346 -0.269 RESID 163 (L): C 174.035 174.035 177.792 -3.757 RESID 163 (L): CA 52.855 52.855 55.301 -2.446 RESID 163 (L): CB 39.739 39.739 41.996 -2.257 RESID 163 (L): H 7.761 7.761 7.305 0.456 RESID 164 (G): N 105.113 105.113 106.068 -0.955 RESID 164 (G): C 171.419 171.419 174.656 -3.237 RESID 164 (G): CA 42.400 42.400 45.263 -2.863 RESID 164 (G): H 7.541 7.541 7.424 0.117 RESID 165 (L): N 119.694 119.694 121.356 -1.662 RESID 165 (L): HA 4.099 4.099 4.062 0.037 RESID 165 (L): C 173.046 173.046 175.787 -2.741 RESID 165 (L): CA 53.143 53.143 55.491 -2.348 RESID 165 (L): CB 39.851 39.851 42.654 -2.803 RESID 165 (L): H 7.092 7.092 7.344 -0.252 RESID 166 (K): N 120.238 120.238 118.204 2.034 RESID 166 (K): HA 4.479 4.479 4.588 -0.109 RESID 166 (K): C 172.130 172.130 176.704 -4.574 RESID 166 (K): CA 51.673 51.673 54.667 -2.994 RESID 166 (K): CB 32.767 32.767 34.753 -1.986 RESID 166 (K): H 8.762 8.762 7.813 0.949 RESID 167 (T): N 112.584 112.584 113.554 -0.970 RESID 167 (T): HA 4.099 4.099 4.394 -0.295 RESID 167 (T): C 171.075 171.075 174.993 -3.918 RESID 167 (T): CA 61.596 61.596 64.156 -2.560 RESID 167 (T): CB 66.846 66.846 68.487 -1.641 RESID 167 (T): H 8.193 8.193 8.645 -0.452 RESID 168 (D): N 120.502 120.502 118.912 1.590 RESID 168 (D): HA 4.449 4.449 4.770 -0.321 RESID 168 (D): C 172.811 172.811 174.689 -1.878 RESID 168 (D): CA 53.643 53.643 53.929 -0.286 RESID 168 (D): CB 36.760 36.760 41.530 -4.770 RESID 168 (D): H 8.875 8.875 8.186 0.689 RESID 169 (D): N 121.364 121.364 119.335 2.029 RESID 169 (D): HA 4.816 4.816 5.023 -0.207 RESID 169 (D): C 171.282 171.282 174.323 -3.041 RESID 169 (D): CA 52.436 52.436 53.355 -0.919 RESID 169 (D): CB 40.506 40.506 44.558 -4.052 RESID 169 (D): H 7.871 7.871 7.763 0.108 RESID 170 (L): N 121.018 121.018 120.826 0.192 RESID 170 (L): HA 5.205 5.205 5.161 0.044 RESID 170 (L): C 173.496 173.496 174.736 -1.240 RESID 170 (L): CA 50.766 50.766 54.018 -3.252 RESID 170 (L): CB 42.906 42.906 45.337 -2.431 RESID 170 (L): H 8.097 8.097 8.504 -0.407 RESID 171 (L): N 124.862 124.862 123.166 1.696 RESID 171 (L): HA 5.173 5.173 4.979 0.194 RESID 171 (L): C 172.309 172.309 175.299 -2.990 RESID 171 (L): CA 50.683 50.683 52.806 -2.123 RESID 171 (L): CB 42.003 42.003 45.187 -3.184 RESID 171 (L): H 8.832 8.832 9.027 -0.195 RESID 172 (L): N 120.993 120.993 121.713 -0.720 RESID 172 (L): HA 5.442 5.442 5.397 0.045 RESID 172 (L): C 173.470 173.470 176.164 -2.694 RESID 172 (L): CA 50.643 50.643 53.458 -2.815 RESID 172 (L): CB 42.887 42.887 45.130 -2.243 RESID 172 (L): H 8.749 8.749 8.688 0.061 RESID 173 (I): N 122.853 122.853 122.308 0.545 RESID 173 (I): HA 4.767 4.767 4.886 -0.119 RESID 173 (I): C 172.167 172.167 175.055 -2.888 RESID 173 (I): CA 58.772 58.772 59.498 -0.726 RESID 173 (I): CB 37.255 37.255 37.680 -0.425 RESID 173 (I): H 8.995 8.995 8.933 0.062 RESID 174 (R): N 123.857 123.857 127.218 -3.361 RESID 174 (R): HA 4.677 4.677 4.857 -0.180 RESID 174 (R): C 172.976 172.976 175.131 -2.155 RESID 174 (R): CA 51.432 51.432 54.077 -2.645 RESID 174 (R): CB 32.071 32.071 35.131 -3.060 RESID 174 (R): H 8.719 8.719 9.402 -0.683 RESID 175 (G): N 107.316 107.316 107.660 -0.344 RESID 175 (G): C 171.907 171.907 173.636 -1.729 RESID 175 (G): CA 42.856 42.856 43.898 -1.042 RESID 175 (G): H 8.819 8.819 8.625 0.194 RESID 176 (K): N 123.236 123.236 122.960 0.276 RESID 176 (K): HA 4.186 4.186 4.495 -0.309 RESID 176 (K): C 174.264 174.264 178.566 -4.302 RESID 176 (K): CA 54.457 54.457 56.119 -1.662 RESID 176 (K): CB 30.881 30.881 32.773 -1.892 RESID 176 (K): H 7.892 7.892 8.272 -0.380 RESID 177 (I): N 123.107 123.107 125.260 -2.153 RESID 177 (I): HA 4.125 4.125 3.750 0.375 RESID 177 (I): C 173.624 173.624 177.108 -3.484 RESID 177 (I): CA 58.457 58.457 61.922 -3.465 RESID 177 (I): CB 35.974 35.974 36.861 -0.887 RESID 177 (I): H 8.336 8.336 8.898 -0.562 RESID 178 (S): N 119.794 119.794 113.298 6.496 RESID 178 (S): HA 4.412 4.412 4.008 0.404 RESID 178 (S): C 171.390 171.390 174.023 -2.633 RESID 178 (S): CA 55.133 55.133 60.247 -5.114 RESID 178 (S): CB 61.209 61.209 62.468 -1.258 RESID 178 (S): H 8.321 8.321 8.491 -0.170 RESID 179 (N): N 121.785 121.785 119.277 2.508 RESID 179 (N): HA 4.739 4.739 4.891 -0.152 RESID 179 (N): C 171.591 171.591 173.594 -2.003 RESID 179 (N): CA 50.627 50.627 52.739 -2.112 RESID 179 (N): CB 36.475 36.475 40.326 -3.851 RESID 179 (N): H 8.434 8.434 8.469 -0.035 N HA C CA CB H RESID 97 (E): 1.848 -0.474 -2.250 -2.320 -2.850 -0.191 RESID 98 (G): 0.406 ----- -2.214 -2.754 ----- 0.148 RESID 99 (R): 2.077 -0.159 -1.703 -2.791 -2.995 -0.084 RESID 100 (H): 1.413 -0.238 -3.293 -2.841 -3.825 0.743 RESID 101 (M): -0.856 -0.234 -3.637 -2.466 -3.283 0.227 RESID 102 (D): -0.184 0.186 -2.267 -3.598 -2.960 0.045 RESID 103 (L): -3.715 0.235 -2.908 -3.016 -1.421 0.043 RESID 104 (T): -2.593 0.012 -4.041 -2.726 -2.148 0.038 RESID 105 (I): -1.509 0.383 -2.547 -3.122 -1.889 0.584 RESID 106 (S): -0.359 -0.058 -2.217 -3.582 -3.891 -0.050 RESID 107 (N): -0.962 0.147 -3.027 -3.543 -3.283 -0.215 RESID 108 (E): -2.075 -0.190 -2.356 -2.829 -2.234 -0.110 RESID 109 (L): -0.176 -0.089 -1.962 -2.273 -4.999 0.461 RESID 110 (T): -1.345 -0.103 -2.217 -3.595 -2.975 -0.610 RESID 111 (G): 1.425 ----- -3.477 -2.209 ----- 0.321 RESID 112 (E): -1.765 -0.229 -3.699 -2.596 -1.112 -0.332 RESID 113 (I): 0.336 0.247 -3.776 -2.178 -0.540 -0.203 RESID 114 (Y): 0.971 0.073 -5.056 -3.934 -1.702 0.294 RESID 115 (G): 1.979 ----- -3.446 -3.128 ----- -0.265 RESID 116 (P): ----- 0.202 -2.323 -3.417 -0.150 ----- RESID 117 (I): 2.218 -0.179 -4.126 -2.712 -2.984 0.785 RESID 118 (E): -1.383 0.539 -2.243 -3.394 -1.876 -0.363 RESID 119 (V): 0.474 0.042 -1.944 -3.700 -2.801 0.144 RESID 120 (S): -0.430 -0.954 -2.719 -1.980 -4.766 -0.514 RESID 121 (E): 0.961 -0.010 -4.878 -3.812 -2.923 -0.498 RESID 122 (D): -1.358 0.067 -3.055 -2.050 -1.898 -0.622 RESID 123 (M): 1.076 -0.296 -2.247 -2.337 -2.143 -0.114 RESID 124 (A): 1.208 -0.418 -0.448 -1.996 -3.576 0.399 RESID 125 (L): 2.929 -0.275 -2.595 -2.596 -4.460 -0.294 RESID 126 (T): -3.493 -0.340 -1.968 -3.233 -2.565 -0.543 RESID 127 (D): -1.310 0.068 -2.170 -2.692 -2.201 -0.900 RESID 128 (L): 2.671 0.044 -2.536 -2.554 -4.051 -0.317 RESID 129 (I): 0.603 -0.449 -2.810 -3.620 -4.169 0.605 RESID 130 (A): -2.215 0.221 -1.359 -2.598 -3.267 -0.610 RESID 131 (L): 2.425 0.016 -2.461 -1.830 -2.740 -0.366 RESID 132 (L): -0.740 -0.140 -1.170 -3.090 -3.132 0.242 RESID 133 (Q): 2.673 0.355 -3.676 -3.019 -1.776 0.242 RESID 134 (A): -0.086 -0.020 -1.287 -1.960 -2.416 0.052 RESID 135 (D): -4.022 0.141 -2.272 -2.744 -2.017 -0.241 RESID 136 (C): -3.177 -0.060 -3.674 -4.632 -1.967 0.020 RESID 137 (G): -0.718 ----- -2.199 -1.950 ----- 0.168 RESID 138 (F): -0.972 0.352 -2.929 -1.532 -0.861 -0.530 RESID 139 (D): 4.700 0.061 -2.958 -4.095 -2.336 2.753 RESID 140 (K): -0.237 0.523 -2.871 -2.353 -2.059 0.569 RESID 141 (T): -1.469 -0.196 -2.319 -1.878 -2.382 0.109 RESID 142 (K): 0.247 0.003 -2.465 -3.389 -0.665 -0.604 RESID 143 (H): 4.983 0.426 -2.882 -4.255 0.285 0.121 RESID 144 (D): -0.793 -0.030 -2.947 -2.854 -1.200 -0.068 RESID 145 (L): -1.177 0.075 -2.587 -3.405 -2.287 0.168 RESID 146 (Y): -1.712 -0.467 -1.560 -2.187 -2.452 0.370 RESID 147 (Y): -3.769 0.076 -2.254 -3.712 -4.690 -0.399 RESID 148 (N): 0.611 -0.105 -3.231 -1.439 -3.977 0.238 RESID 149 (M): 3.937 0.209 -2.462 -3.399 -1.356 0.028 RESID 150 (D): 1.712 -0.068 -2.303 -1.498 -3.946 0.130 RESID 151 (I): 1.422 -0.501 -1.860 -1.814 -2.050 -0.054 RESID 152 (L): 0.943 0.038 -3.830 -3.510 -2.713 0.353 RESID 153 (D): -1.024 -0.116 -3.508 -2.842 -3.007 -0.115 RESID 154 (S): -3.390 -0.378 -3.753 -2.457 -2.437 -0.738 RESID 155 (N): 0.260 -0.105 -2.133 -2.802 -2.842 -0.083 RESID 156 (R): -1.012 -0.035 -2.798 -2.884 -2.096 -0.026 RESID 157 (T): -1.029 -0.145 -3.228 -2.717 -2.048 -0.267 RESID 158 (Q): 0.973 -0.178 -3.421 -2.051 -1.847 -0.596 RESID 159 (S): 1.249 -0.100 -3.931 -3.546 -1.730 -0.290 RESID 160 (L): -7.115 -0.130 -1.556 -2.640 -4.553 -0.721 RESID 161 (K): -2.480 0.088 -0.624 -3.253 -2.267 0.126 RESID 162 (E): 3.212 -0.232 -2.483 -2.172 -2.383 0.111 RESID 163 (L): -0.182 -0.269 -3.757 -2.446 -2.257 0.456 RESID 164 (G): -0.955 ----- -3.237 -2.863 ----- 0.117 RESID 165 (L): -1.662 0.037 -2.741 -2.348 -2.803 -0.252 RESID 166 (K): 2.034 -0.109 -4.574 -2.994 -1.986 0.949 RESID 167 (T): -0.970 -0.295 -3.918 -2.560 -1.641 -0.452 RESID 168 (D): 1.590 -0.321 -1.878 -0.286 -4.770 0.689 RESID 169 (D): 2.029 -0.207 -3.041 -0.919 -4.052 0.108 RESID 170 (L): 0.192 0.044 -1.240 -3.252 -2.431 -0.407 RESID 171 (L): 1.696 0.194 -2.990 -2.123 -3.184 -0.195 RESID 172 (L): -0.720 0.045 -2.694 -2.815 -2.243 0.061 RESID 173 (I): 0.545 -0.119 -2.888 -0.726 -0.425 0.062 RESID 174 (R): -3.361 -0.180 -2.155 -2.645 -3.060 -0.683 RESID 175 (G): -0.344 ----- -1.729 -1.042 ----- 0.194 RESID 176 (K): 0.276 -0.309 -4.302 -1.662 -1.892 -0.380 RESID 177 (I): -2.153 0.375 -3.484 -3.465 -0.887 -0.562 RESID 178 (S): 6.496 0.404 -2.633 -5.114 -1.258 -0.170 RESID 179 (N): 2.508 -0.152 -2.003 -2.112 -3.851 -0.035 DATA CS_STAT_INFO N RMS: 2.241 ppm Count: 83 Average Difference: -0.032 +/- 2.254 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 90 Average Difference: 0.044 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 2.863 ppm Count: 84 Average Difference: 2.721 +/- 0.895 ppm DATA CS_STAT_INFO CA RMS: 2.829 ppm Count: 84 Average Difference: 2.701 +/- 0.848 ppm DATA CS_STAT_INFO CB RMS: 2.790 ppm Count: 78 Average Difference: 2.550 +/- 1.140 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 83 Average Difference: 0.017 +/- 0.496 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 120.658 2.711 RESID 96 (I): HA 4.028 4.028 3.915 0.113 RESID 96 (I): C 173.090 173.090 174.853 -1.763 RESID 96 (I): CA 58.179 58.179 61.669 -3.490 RESID 96 (I): CB 35.986 35.986 36.009 -0.023 RESID 96 (I): H 7.966 7.966 8.257 -0.291 RESID 97 (E): N 125.407 125.407 119.451 5.956 RESID 97 (E): HA 4.223 4.223 4.340 -0.117 RESID 97 (E): C 173.962 173.962 177.128 -3.166 RESID 97 (E): CA 53.771 53.771 56.441 -2.670 RESID 97 (E): CB 27.694 27.694 30.076 -2.382 RESID 97 (E): H 8.445 8.445 8.228 0.217 RESID 98 (G): N 110.529 110.529 107.314 3.215 RESID 98 (G): C 171.069 171.069 175.061 -3.992 RESID 98 (G): CA 42.322 42.322 45.284 -2.962 RESID 98 (G): H 8.333 8.333 7.784 0.549 RESID 99 (R): N 120.647 120.647 118.259 2.388 RESID 99 (R): HA 4.193 4.193 3.803 0.390 RESID 99 (R): C 173.490 173.490 175.302 -1.812 RESID 99 (R): CA 53.749 53.749 59.132 -5.383 RESID 99 (R): CB 27.949 27.949 29.625 -1.676 RESID 99 (R): H 8.388 8.388 9.015 -0.627 RESID 100 (H): N 120.797 120.797 119.139 1.658 RESID 100 (H): HA 5.215 5.215 5.432 -0.217 RESID 100 (H): C 170.919 170.919 173.987 -3.068 RESID 100 (H): CA 51.853 51.853 54.808 -2.955 RESID 100 (H): CB 28.876 28.876 33.787 -4.911 RESID 100 (H): H 8.427 8.427 8.181 0.246 RESID 101 (M): N 118.999 118.999 120.555 -1.556 RESID 101 (M): HA 4.600 4.600 4.836 -0.236 RESID 101 (M): C 170.000 170.000 173.606 -3.606 RESID 101 (M): CA 51.785 51.785 54.117 -2.332 RESID 101 (M): CB 33.540 33.540 36.665 -3.125 RESID 101 (M): H 9.123 9.123 9.047 0.076 RESID 102 (D): N 122.054 122.054 122.569 -0.515 RESID 102 (D): HA 5.491 5.491 5.305 0.186 RESID 102 (D): C 173.413 173.413 175.829 -2.416 RESID 102 (D): CA 50.320 50.320 53.572 -3.252 RESID 102 (D): CB 39.722 39.722 41.809 -2.087 RESID 102 (D): H 8.469 8.469 8.446 0.023 RESID 103 (L): N 122.521 122.521 126.388 -3.867 RESID 103 (L): HA 5.046 5.046 4.648 0.398 RESID 103 (L): C 173.374 173.374 176.625 -3.251 RESID 103 (L): CA 50.607 50.607 53.616 -3.009 RESID 103 (L): CB 43.482 43.482 43.702 -0.220 RESID 103 (L): H 8.906 8.906 8.902 0.004 RESID 104 (T): N 118.388 118.388 122.099 -3.711 RESID 104 (T): HA 4.742 4.742 4.630 0.112 RESID 104 (T): C 169.447 169.447 173.529 -4.082 RESID 104 (T): CA 59.633 59.633 62.797 -3.164 RESID 104 (T): CB 67.582 67.582 69.624 -2.042 RESID 104 (T): H 8.252 8.252 8.464 -0.212 RESID 105 (I): N 125.507 125.507 127.373 -1.866 RESID 105 (I): HA 5.101 5.101 4.811 0.290 RESID 105 (I): C 172.181 172.181 175.150 -2.969 RESID 105 (I): CA 55.943 55.943 58.792 -2.849 RESID 105 (I): CB 37.062 37.062 39.074 -2.012 RESID 105 (I): H 8.899 8.899 8.085 0.814 RESID 106 (S): N 121.089 121.089 120.810 0.279 RESID 106 (S): HA 5.069 5.069 5.164 -0.095 RESID 106 (S): C 170.721 170.721 172.905 -2.184 RESID 106 (S): CA 52.959 52.959 57.131 -4.172 RESID 106 (S): CB 61.679 61.679 66.582 -4.904 RESID 106 (S): H 9.002 9.002 9.095 -0.093 RESID 107 (N): N 125.868 125.868 123.191 2.677 RESID 107 (N): HA 4.979 4.979 4.815 0.164 RESID 107 (N): C 172.989 172.989 175.821 -2.832 RESID 107 (N): CA 49.736 49.736 52.844 -3.108 RESID 107 (N): CB 36.444 36.444 39.757 -3.312 RESID 107 (N): H 8.925 8.925 9.104 -0.179 RESID 108 (E): N 125.394 125.394 126.944 -1.550 RESID 108 (E): HA 4.056 4.056 4.146 -0.090 RESID 108 (E): C 175.116 175.116 177.375 -2.259 RESID 108 (E): CA 55.648 55.648 58.554 -2.906 RESID 108 (E): CB 27.700 27.700 29.819 -2.119 RESID 108 (E): H 8.812 8.812 8.624 0.188 RESID 109 (L): N 118.962 118.962 119.924 -0.962 RESID 109 (L): HA 4.237 4.237 4.079 0.158 RESID 109 (L): C 176.749 176.749 178.407 -1.658 RESID 109 (L): CA 54.582 54.582 57.471 -2.889 RESID 109 (L): CB 37.973 37.973 42.453 -4.479 RESID 109 (L): H 8.451 8.451 7.665 0.786 RESID 110 (T): N 106.273 106.273 105.706 0.567 RESID 110 (T): HA 4.347 4.347 4.348 -0.001 RESID 110 (T): C 173.847 173.847 176.035 -2.188 RESID 110 (T): CA 58.381 58.381 61.954 -3.573 RESID 110 (T): CB 67.866 67.866 70.532 -2.666 RESID 110 (T): H 7.277 7.277 7.515 -0.238 RESID 111 (G): N 111.840 111.840 111.967 -0.127 RESID 111 (G): C 171.299 171.299 174.106 -2.807 RESID 111 (G): CA 42.965 42.965 45.216 -2.251 RESID 111 (G): H 8.277 8.277 8.070 0.207 RESID 112 (E): N 119.781 119.781 121.080 -1.299 RESID 112 (E): HA 4.164 4.164 4.289 -0.125 RESID 112 (E): C 171.995 171.995 175.824 -3.829 RESID 112 (E): CA 53.639 53.639 56.334 -2.695 RESID 112 (E): CB 29.521 29.521 30.423 -0.902 RESID 112 (E): H 7.529 7.529 7.804 -0.275 RESID 113 (I): N 122.444 122.444 124.509 -2.065 RESID 113 (I): HA 4.703 4.703 4.370 0.333 RESID 113 (I): C 172.266 172.266 176.025 -3.759 RESID 113 (I): CA 56.970 56.970 59.240 -2.270 RESID 113 (I): CB 37.026 37.026 37.362 -0.336 RESID 113 (I): H 8.171 8.171 8.392 -0.221 RESID 114 (Y): N 128.112 128.112 127.388 0.724 RESID 114 (Y): HA 4.770 4.770 4.716 0.054 RESID 114 (Y): C 171.658 171.658 176.496 -4.838 RESID 114 (Y): CA 53.773 53.773 57.511 -3.738 RESID 114 (Y): CB 38.812 38.812 40.795 -1.983 RESID 114 (Y): H 9.437 9.437 9.028 0.409 RESID 115 (G): N 110.310 110.310 108.351 1.959 RESID 115 (G): C 168.928 168.928 172.343 -3.415 RESID 115 (G): CA 40.748 40.748 43.898 -3.150 RESID 115 (G): H 8.382 8.382 8.665 -0.283 RESID 116 (P): HA 4.636 4.636 4.443 0.193 RESID 116 (P): C 173.928 173.928 176.267 -2.339 RESID 116 (P): CA 59.684 59.684 63.025 -3.341 RESID 116 (P): CB 31.606 31.606 31.762 -0.156 RESID 117 (I): N 123.634 123.634 121.369 2.265 RESID 117 (I): HA 4.341 4.341 4.491 -0.150 RESID 117 (I): C 171.195 171.195 175.435 -4.240 RESID 117 (I): CA 57.024 57.024 59.727 -2.703 RESID 117 (I): CB 37.275 37.275 40.132 -2.857 RESID 117 (I): H 9.534 9.534 8.638 0.896 RESID 118 (E): N 125.901 125.901 127.853 -1.952 RESID 118 (E): HA 5.016 5.016 4.431 0.585 RESID 118 (E): C 173.573 173.573 175.657 -2.084 RESID 118 (E): CA 52.809 52.809 56.201 -3.392 RESID 118 (E): CB 27.887 27.887 29.834 -1.948 RESID 118 (E): H 8.296 8.296 8.670 -0.374 RESID 119 (V): N 119.239 119.239 119.224 0.015 RESID 119 (V): HA 4.615 4.615 4.556 0.059 RESID 119 (V): C 172.108 172.108 173.934 -1.826 RESID 119 (V): CA 55.743 55.743 59.001 -3.258 RESID 119 (V): CB 32.959 32.959 35.978 -3.019 RESID 119 (V): H 8.979 8.979 8.770 0.209 RESID 120 (S): N 114.845 114.845 116.047 -1.202 RESID 120 (S): HA 4.383 4.383 5.106 -0.723 RESID 120 (S): C 173.572 173.572 175.889 -2.317 RESID 120 (S): CA 54.569 54.569 57.043 -2.474 RESID 120 (S): CB 61.278 61.278 65.400 -4.122 RESID 120 (S): H 8.171 8.171 8.584 -0.413 RESID 121 (E): N 124.493 124.493 122.921 1.572 RESID 121 (E): HA 4.033 4.033 4.052 -0.019 RESID 121 (E): C 171.865 171.865 176.546 -4.681 RESID 121 (E): CA 55.546 55.546 58.964 -3.418 RESID 121 (E): CB 26.688 26.688 29.523 -2.836 RESID 121 (E): H 8.474 8.474 9.028 -0.554 RESID 122 (D): N 114.875 114.875 116.099 -1.224 RESID 122 (D): HA 4.643 4.643 4.538 0.105 RESID 122 (D): C 172.956 172.956 176.007 -3.051 RESID 122 (D): CA 51.240 51.240 53.483 -2.243 RESID 122 (D): CB 38.661 38.661 40.466 -1.805 RESID 122 (D): H 7.755 7.755 8.397 -0.642 RESID 123 (M): N 122.256 122.256 121.104 1.152 RESID 123 (M): HA 3.990 3.990 4.254 -0.264 RESID 123 (M): C 172.097 172.097 174.511 -2.414 RESID 123 (M): CA 53.909 53.909 56.242 -2.333 RESID 123 (M): CB 31.724 31.724 33.590 -1.867 RESID 123 (M): H 7.401 7.401 7.427 -0.026 RESID 124 (A): N 127.989 127.989 127.331 0.658 RESID 124 (A): HA 4.185 4.185 4.530 -0.345 RESID 124 (A): C 177.582 177.582 178.150 -0.568 RESID 124 (A): CA 49.111 49.111 51.411 -2.300 RESID 124 (A): CB 16.897 16.897 20.186 -3.289 RESID 124 (A): H 8.852 8.852 8.569 0.283 RESID 125 (L): N 124.744 124.744 122.703 2.041 RESID 125 (L): HA 3.810 3.810 4.096 -0.286 RESID 125 (L): C 175.807 175.807 178.400 -2.593 RESID 125 (L): CA 55.705 55.705 58.595 -2.890 RESID 125 (L): CB 37.002 37.002 41.468 -4.466 RESID 125 (L): H 8.624 8.624 8.996 -0.372 RESID 126 (T): N 107.639 107.639 110.409 -2.770 RESID 126 (T): HA 3.747 3.747 4.109 -0.362 RESID 126 (T): C 174.479 174.479 176.256 -1.777 RESID 126 (T): CA 62.482 62.482 65.856 -3.374 RESID 126 (T): CB 65.431 65.431 67.865 -2.434 RESID 126 (T): H 7.704 7.704 8.439 -0.735 RESID 127 (D): N 121.897 121.897 122.543 -0.646 RESID 127 (D): HA 4.600 4.600 4.548 0.052 RESID 127 (D): C 175.970 175.970 178.144 -2.174 RESID 127 (D): CA 54.281 54.281 56.881 -2.600 RESID 127 (D): CB 37.779 37.779 40.120 -2.341 RESID 127 (D): H 7.020 7.020 7.387 -0.367 RESID 128 (L): N 125.095 125.095 122.516 2.579 RESID 128 (L): HA 4.093 4.093 4.057 0.036 RESID 128 (L): C 175.625 175.625 178.219 -2.594 RESID 128 (L): CA 55.275 55.275 57.840 -2.565 RESID 128 (L): CB 37.801 37.801 41.843 -4.042 RESID 128 (L): H 7.775 7.775 8.159 -0.384 RESID 129 (I): N 119.087 119.087 118.694 0.393 RESID 129 (I): HA 3.171 3.171 3.679 -0.508 RESID 129 (I): C 174.699 174.699 177.602 -2.903 RESID 129 (I): CA 61.600 61.600 65.496 -3.896 RESID 129 (I): CB 33.160 33.160 37.437 -4.277 RESID 129 (I): H 8.506 8.506 8.045 0.461 RESID 130 (A): N 121.150 121.150 122.840 -1.690 RESID 130 (A): HA 4.229 4.229 4.006 0.223 RESID 130 (A): C 178.076 178.076 179.524 -1.448 RESID 130 (A): CA 52.675 52.675 55.228 -2.553 RESID 130 (A): CB 15.091 15.091 18.377 -3.286 RESID 130 (A): H 7.414 7.414 8.025 -0.611 RESID 131 (L): N 122.122 122.122 119.691 2.431 RESID 131 (L): HA 4.133 4.133 4.131 0.002 RESID 131 (L): C 175.953 175.953 178.403 -2.450 RESID 131 (L): CA 55.738 55.738 57.553 -1.815 RESID 131 (L): CB 39.175 39.175 41.924 -2.749 RESID 131 (L): H 7.411 7.411 7.661 -0.250 RESID 132 (L): N 118.373 118.373 119.022 -0.649 RESID 132 (L): HA 3.720 3.720 3.943 -0.223 RESID 132 (L): C 178.439 178.439 179.718 -1.279 RESID 132 (L): CA 54.750 54.750 57.741 -2.991 RESID 132 (L): CB 37.945 37.945 41.120 -3.175 RESID 132 (L): H 8.393 8.393 8.081 0.312 RESID 133 (Q): N 121.342 121.342 118.542 2.800 RESID 133 (Q): HA 4.671 4.671 4.331 0.340 RESID 133 (Q): C 174.767 174.767 178.418 -3.651 RESID 133 (Q): CA 55.942 55.942 58.865 -2.923 RESID 133 (Q): CB 26.894 26.894 28.593 -1.699 RESID 133 (Q): H 8.879 8.879 8.708 0.171 RESID 134 (A): N 121.096 121.096 121.166 -0.070 RESID 134 (A): HA 4.157 4.157 4.181 -0.024 RESID 134 (A): C 177.346 177.346 178.682 -1.336 RESID 134 (A): CA 52.093 52.093 54.122 -2.029 RESID 134 (A): CB 16.159 16.159 18.668 -2.509 RESID 134 (A): H 7.446 7.446 7.392 0.054 RESID 135 (D): N 114.176 114.176 118.330 -4.154 RESID 135 (D): HA 4.781 4.781 4.692 0.089 RESID 135 (D): C 175.627 175.627 177.895 -2.268 RESID 135 (D): CA 53.144 53.144 56.367 -3.224 RESID 135 (D): CB 40.130 40.130 42.132 -2.002 RESID 135 (D): H 8.422 8.422 8.515 -0.093 RESID 136 (C): N 114.632 114.632 116.534 -1.902 RESID 136 (C): HA 4.115 4.115 4.000 0.115 RESID 136 (C): C 171.829 171.829 175.729 -3.900 RESID 136 (C): CA 54.206 54.206 59.127 -4.921 RESID 136 (C): CB 26.851 26.851 27.359 -0.508 RESID 136 (C): H 7.675 7.675 7.563 0.112 RESID 137 (G): N 106.852 106.852 107.575 -0.723 RESID 137 (G): C 171.901 171.901 174.199 -2.298 RESID 137 (G): CA 43.718 43.718 45.791 -2.074 RESID 137 (G): H 7.829 7.829 7.692 0.137 RESID 138 (F): N 120.603 120.603 122.086 -1.483 RESID 138 (F): HA 4.484 4.484 4.707 -0.223 RESID 138 (F): C 171.363 171.363 174.470 -3.107 RESID 138 (F): CA 55.646 55.646 57.018 -1.372 RESID 138 (F): CB 38.335 38.335 39.394 -1.059 RESID 138 (F): H 7.339 7.339 7.946 -0.607 RESID 139 (D): N 133.493 133.493 128.447 5.046 RESID 139 (D): HA 4.649 4.649 4.511 0.138 RESID 139 (D): C 173.524 173.524 176.303 -2.779 RESID 139 (D): CA 49.009 49.009 52.050 -3.041 RESID 139 (D): CB 39.445 39.445 41.822 -2.377 RESID 139 (D): H 10.624 10.624 7.921 2.703 RESID 140 (K): N 124.540 124.540 125.759 -1.219 RESID 140 (K): HA 3.972 3.972 3.652 0.320 RESID 140 (K): C 174.182 174.182 177.416 -3.234 RESID 140 (K): CA 55.738 55.738 58.050 -2.312 RESID 140 (K): CB 29.829 29.829 31.638 -1.809 RESID 140 (K): H 8.858 8.858 8.290 0.568 RESID 141 (T): N 109.766 109.766 110.407 -0.641 RESID 141 (T): HA 4.200 4.200 4.245 -0.045 RESID 141 (T): C 172.694 172.694 175.273 -2.579 RESID 141 (T): CA 60.690 60.690 64.655 -3.965 RESID 141 (T): CB 66.700 66.700 69.100 -2.400 RESID 141 (T): H 8.477 8.477 8.403 0.074 RESID 142 (K): N 118.834 118.834 118.818 0.016 RESID 142 (K): HA 4.293 4.293 4.358 -0.065 RESID 142 (K): C 173.009 173.009 176.550 -3.541 RESID 142 (K): CA 53.557 53.557 57.522 -3.965 RESID 142 (K): CB 33.173 33.173 34.279 -1.106 RESID 142 (K): H 7.078 7.078 7.424 -0.346 RESID 143 (H): N 121.743 121.743 116.263 5.480 RESID 143 (H): HA 5.411 5.411 5.175 0.236 RESID 143 (H): C 170.614 170.614 174.078 -3.464 RESID 143 (H): CA 51.177 51.177 54.576 -3.399 RESID 143 (H): CB 33.980 33.980 34.117 -0.137 RESID 143 (H): H 8.044 8.044 8.172 -0.128 RESID 144 (D): N 118.538 118.538 120.370 -1.832 RESID 144 (D): HA 5.194 5.194 5.365 -0.171 RESID 144 (D): C 171.326 171.326 174.145 -2.819 RESID 144 (D): CA 50.729 50.729 53.518 -2.789 RESID 144 (D): CB 44.169 44.169 45.351 -1.182 RESID 144 (D): H 9.037 9.037 9.411 -0.374 RESID 145 (L): N 123.222 123.222 123.808 -0.586 RESID 145 (L): HA 5.195 5.195 4.989 0.206 RESID 145 (L): C 172.097 172.097 174.961 -2.864 RESID 145 (L): CA 50.489 50.489 53.937 -3.448 RESID 145 (L): CB 42.073 42.073 44.190 -2.117 RESID 145 (L): H 9.211 9.211 8.957 0.254 RESID 146 (Y): N 124.523 124.523 125.772 -1.249 RESID 146 (Y): HA 5.125 5.125 5.591 -0.466 RESID 146 (Y): C 172.960 172.960 174.509 -1.549 RESID 146 (Y): CA 54.224 54.224 56.217 -1.992 RESID 146 (Y): CB 39.521 39.521 42.090 -2.569 RESID 146 (Y): H 9.729 9.729 9.339 0.390 RESID 147 (Y): N 120.278 120.278 123.844 -3.566 RESID 147 (Y): HA 4.981 4.981 4.892 0.089 RESID 147 (Y): C 172.603 172.603 174.912 -2.309 RESID 147 (Y): CA 53.023 53.023 56.880 -3.857 RESID 147 (Y): CB 37.861 37.861 42.439 -4.578 RESID 147 (Y): H 8.847 8.847 9.150 -0.303 RESID 148 (N): N 127.571 127.571 126.506 1.065 RESID 148 (N): HA 3.931 3.931 4.026 -0.095 RESID 148 (N): C 171.666 171.666 174.692 -3.026 RESID 148 (N): CA 52.146 52.146 53.711 -1.565 RESID 148 (N): CB 33.744 33.744 37.705 -3.961 RESID 148 (N): H 9.240 9.240 8.938 0.302 RESID 149 (M): N 114.800 114.800 110.509 4.291 RESID 149 (M): HA 4.332 4.332 4.212 0.120 RESID 149 (M): C 172.569 172.569 175.133 -2.564 RESID 149 (M): CA 53.375 53.375 56.948 -3.573 RESID 149 (M): CB 29.579 29.579 31.200 -1.621 RESID 149 (M): H 8.435 8.435 8.187 0.248 RESID 150 (D): N 120.771 120.771 120.015 0.756 RESID 150 (D): HA 4.901 4.901 4.981 -0.080 RESID 150 (D): C 171.523 171.523 174.254 -2.731 RESID 150 (D): CA 50.774 50.774 52.607 -1.833 RESID 150 (D): CB 40.618 40.618 44.280 -3.662 RESID 150 (D): H 8.049 8.049 7.793 0.256 RESID 151 (I): N 122.426 122.426 120.985 1.441 RESID 151 (I): HA 3.432 3.432 3.810 -0.378 RESID 151 (I): C 173.911 173.911 175.865 -1.954 RESID 151 (I): CA 58.923 58.923 60.827 -1.904 RESID 151 (I): CB 36.323 36.323 38.321 -1.998 RESID 151 (I): H 8.167 8.167 8.207 -0.040 RESID 152 (L): N 130.060 130.060 129.562 0.498 RESID 152 (L): HA 4.347 4.347 4.402 -0.055 RESID 152 (L): C 171.941 171.941 175.689 -3.748 RESID 152 (L): CA 50.434 50.434 53.608 -3.174 RESID 152 (L): CB 39.131 39.131 40.792 -1.661 RESID 152 (L): H 8.879 8.879 8.734 0.145 RESID 153 (D): N 123.724 123.724 122.795 0.929 RESID 153 (D): HA 4.401 4.401 4.478 -0.077 RESID 153 (D): C 173.776 173.776 177.767 -3.991 RESID 153 (D): CA 51.498 51.498 54.531 -3.033 RESID 153 (D): CB 39.232 39.232 42.333 -3.101 RESID 153 (D): H 8.263 8.263 7.841 0.422 RESID 154 (S): N 118.520 118.520 122.927 -4.407 RESID 154 (S): HA 3.946 3.946 4.277 -0.331 RESID 154 (S): C 171.147 171.147 174.693 -3.546 RESID 154 (S): CA 57.414 57.414 60.619 -3.205 RESID 154 (S): CB 60.625 60.625 62.898 -2.273 RESID 154 (S): H 8.148 8.148 9.016 -0.868 RESID 155 (N): N 117.858 117.858 118.686 -0.828 RESID 155 (N): HA 4.669 4.669 4.734 -0.065 RESID 155 (N): C 173.214 173.214 175.110 -1.896 RESID 155 (N): CA 50.617 50.617 52.716 -2.099 RESID 155 (N): CB 36.386 36.386 39.359 -2.973 RESID 155 (N): H 8.447 8.447 8.225 0.222 RESID 156 (R): N 120.412 120.412 120.553 -0.141 RESID 156 (R): HA 4.275 4.275 4.241 0.034 RESID 156 (R): C 173.254 173.254 175.823 -2.569 RESID 156 (R): CA 54.165 54.165 56.955 -2.790 RESID 156 (R): CB 28.513 28.513 30.378 -1.865 RESID 156 (R): H 7.573 7.573 7.501 0.072 RESID 157 (T): N 111.331 111.331 112.997 -1.666 RESID 157 (T): HA 4.299 4.299 4.470 -0.171 RESID 157 (T): C 171.802 171.802 174.996 -3.194 RESID 157 (T): CA 58.545 58.545 61.110 -2.565 RESID 157 (T): CB 66.406 66.406 68.596 -2.190 RESID 157 (T): H 8.074 8.074 8.372 -0.298 RESID 158 (Q): N 121.132 121.132 120.067 1.065 RESID 158 (Q): HA 4.300 4.300 4.478 -0.178 RESID 158 (Q): C 171.791 171.791 175.197 -3.406 RESID 158 (Q): CA 54.040 54.040 55.935 -1.895 RESID 158 (Q): CB 28.518 28.518 30.417 -1.899 RESID 158 (Q): H 7.212 7.212 7.791 -0.579 RESID 159 (S): N 116.035 116.035 114.866 1.169 RESID 159 (S): HA 4.914 4.914 5.016 -0.102 RESID 159 (S): C 172.686 172.686 176.310 -3.624 RESID 159 (S): CA 53.828 53.828 57.797 -3.969 RESID 159 (S): CB 63.291 63.291 65.009 -1.718 RESID 159 (S): H 8.675 8.675 8.974 -0.299 RESID 160 (L): N 117.232 117.232 123.511 -6.279 RESID 160 (L): HA 3.750 3.750 3.882 -0.132 RESID 160 (L): C 176.536 176.536 178.544 -2.008 RESID 160 (L): CA 55.384 55.384 58.118 -2.734 RESID 160 (L): CB 36.695 36.695 41.327 -4.632 RESID 160 (L): H 8.165 8.165 8.723 -0.558 RESID 161 (K): N 117.371 117.371 119.899 -2.528 RESID 161 (K): HA 3.996 3.996 3.982 0.014 RESID 161 (K): C 177.885 177.885 178.552 -0.667 RESID 161 (K): CA 56.215 56.215 58.771 -2.556 RESID 161 (K): CB 30.046 30.046 31.935 -1.889 RESID 161 (K): H 8.279 8.279 8.437 -0.158 RESID 162 (E): N 121.556 121.556 118.866 2.690 RESID 162 (E): HA 3.888 3.888 4.110 -0.222 RESID 162 (E): C 175.783 175.783 178.277 -2.494 RESID 162 (E): CA 56.189 56.189 58.536 -2.347 RESID 162 (E): CB 27.097 27.097 29.445 -2.348 RESID 162 (E): H 7.785 7.785 7.630 0.155 RESID 163 (L): N 118.309 118.309 115.985 2.324 RESID 163 (L): HA 4.077 4.077 4.357 -0.280 RESID 163 (L): C 174.035 174.035 177.421 -3.386 RESID 163 (L): CA 52.855 52.855 54.882 -2.027 RESID 163 (L): CB 39.739 39.739 41.929 -2.190 RESID 163 (L): H 7.761 7.761 7.273 0.488 RESID 164 (G): N 105.113 105.113 105.888 -0.775 RESID 164 (G): C 171.419 171.419 174.186 -2.767 RESID 164 (G): CA 42.400 42.400 45.096 -2.696 RESID 164 (G): H 7.541 7.541 7.510 0.031 RESID 165 (L): N 119.694 119.694 120.980 -1.286 RESID 165 (L): HA 4.099 4.099 4.801 -0.702 RESID 165 (L): C 173.046 173.046 176.337 -3.291 RESID 165 (L): CA 53.143 53.143 54.999 -1.856 RESID 165 (L): CB 39.851 39.851 42.520 -2.668 RESID 165 (L): H 7.092 7.092 7.435 -0.343 RESID 166 (K): N 120.238 120.238 119.421 0.817 RESID 166 (K): HA 4.479 4.479 4.750 -0.271 RESID 166 (K): C 172.130 172.130 176.573 -4.443 RESID 166 (K): CA 51.673 51.673 54.778 -3.105 RESID 166 (K): CB 32.767 32.767 34.773 -2.006 RESID 166 (K): H 8.762 8.762 9.025 -0.263 RESID 167 (T): N 112.584 112.584 113.809 -1.225 RESID 167 (T): HA 4.099 4.099 4.322 -0.223 RESID 167 (T): C 171.075 171.075 174.491 -3.416 RESID 167 (T): CA 61.596 61.596 63.604 -2.008 RESID 167 (T): CB 66.846 66.846 68.563 -1.717 RESID 167 (T): H 8.193 8.193 8.715 -0.522 RESID 168 (D): N 120.502 120.502 118.374 2.128 RESID 168 (D): HA 4.449 4.449 4.781 -0.332 RESID 168 (D): C 172.811 172.811 175.134 -2.323 RESID 168 (D): CA 53.643 53.643 53.833 -0.190 RESID 168 (D): CB 36.760 36.760 40.905 -4.145 RESID 168 (D): H 8.875 8.875 8.314 0.561 RESID 169 (D): N 121.364 121.364 121.190 0.174 RESID 169 (D): HA 4.816 4.816 4.957 -0.141 RESID 169 (D): C 171.282 171.282 174.659 -3.377 RESID 169 (D): CA 52.436 52.436 54.031 -1.595 RESID 169 (D): CB 40.506 40.506 43.137 -2.631 RESID 169 (D): H 7.871 7.871 7.828 0.043 RESID 170 (L): N 121.018 121.018 122.003 -0.985 RESID 170 (L): HA 5.205 5.205 5.287 -0.082 RESID 170 (L): C 173.496 173.496 175.068 -1.572 RESID 170 (L): CA 50.766 50.766 53.970 -3.204 RESID 170 (L): CB 42.906 42.906 44.923 -2.018 RESID 170 (L): H 8.097 8.097 8.520 -0.423 RESID 171 (L): N 124.862 124.862 124.326 0.536 RESID 171 (L): HA 5.173 5.173 5.073 0.100 RESID 171 (L): C 172.309 172.309 175.311 -3.002 RESID 171 (L): CA 50.683 50.683 52.884 -2.201 RESID 171 (L): CB 42.003 42.003 44.732 -2.729 RESID 171 (L): H 8.832 8.832 9.025 -0.193 RESID 172 (L): N 120.993 120.993 122.001 -1.008 RESID 172 (L): HA 5.442 5.442 5.399 0.043 RESID 172 (L): C 173.470 173.470 176.231 -2.761 RESID 172 (L): CA 50.643 50.643 53.321 -2.678 RESID 172 (L): CB 42.887 42.887 45.155 -2.268 RESID 172 (L): H 8.749 8.749 8.913 -0.164 RESID 173 (I): N 122.853 122.853 121.295 1.558 RESID 173 (I): HA 4.767 4.767 4.722 0.045 RESID 173 (I): C 172.167 172.167 174.732 -2.565 RESID 173 (I): CA 58.772 58.772 59.357 -0.585 RESID 173 (I): CB 37.255 37.255 37.701 -0.446 RESID 173 (I): H 8.995 8.995 8.538 0.457 RESID 174 (R): N 123.857 123.857 127.502 -3.645 RESID 174 (R): HA 4.677 4.677 4.688 -0.011 RESID 174 (R): C 172.976 172.976 174.584 -1.608 RESID 174 (R): CA 51.432 51.432 53.435 -2.003 RESID 174 (R): CB 32.071 32.071 34.979 -2.908 RESID 174 (R): H 8.719 8.719 9.169 -0.450 RESID 175 (G): N 107.316 107.316 108.948 -1.632 RESID 175 (G): C 171.907 171.907 173.927 -2.020 RESID 175 (G): CA 42.856 42.856 43.919 -1.062 RESID 175 (G): H 8.819 8.819 8.497 0.322 RESID 176 (K): N 123.236 123.236 124.613 -1.377 RESID 176 (K): HA 4.186 4.186 4.516 -0.330 RESID 176 (K): C 174.264 174.264 175.966 -1.702 RESID 176 (K): CA 54.457 54.457 56.156 -1.699 RESID 176 (K): CB 30.881 30.881 33.789 -2.908 RESID 176 (K): H 7.892 7.892 8.654 -0.762 RESID 177 (I): N 123.107 123.107 119.777 3.330 RESID 177 (I): HA 4.125 4.125 4.426 -0.301 RESID 177 (I): C 173.624 173.624 175.516 -1.892 RESID 177 (I): CA 58.457 58.457 60.774 -2.317 RESID 177 (I): CB 35.974 35.974 37.161 -1.187 RESID 177 (I): H 8.336 8.336 8.497 -0.161 RESID 178 (S): N 119.794 119.794 122.109 -2.315 RESID 178 (S): HA 4.412 4.412 4.637 -0.225 RESID 178 (S): C 171.390 171.390 173.844 -2.454 RESID 178 (S): CA 55.133 55.133 57.803 -2.670 RESID 178 (S): CB 61.209 61.209 64.476 -3.267 RESID 178 (S): H 8.321 8.321 8.460 -0.139 RESID 179 (N): N 121.785 121.785 122.435 -0.650 RESID 179 (N): HA 4.739 4.739 4.888 -0.149 RESID 179 (N): C 171.591 171.591 174.749 -3.158 RESID 179 (N): CA 50.627 50.627 52.708 -2.081 RESID 179 (N): CB 36.475 36.475 37.727 -1.252 RESID 179 (N): H 8.434 8.434 8.590 -0.156 N HA C CA CB H RESID 97 (E): 5.956 -0.117 -3.166 -2.670 -2.382 0.217 RESID 98 (G): 3.215 ----- -3.992 -2.962 ----- 0.549 RESID 99 (R): 2.388 0.390 -1.812 -5.383 -1.676 -0.627 RESID 100 (H): 1.658 -0.217 -3.068 -2.955 -4.911 0.246 RESID 101 (M): -1.556 -0.236 -3.606 -2.332 -3.125 0.076 RESID 102 (D): -0.515 0.186 -2.416 -3.252 -2.087 0.023 RESID 103 (L): -3.867 0.398 -3.251 -3.009 -0.220 0.004 RESID 104 (T): -3.711 0.112 -4.082 -3.164 -2.042 -0.212 RESID 105 (I): -1.866 0.290 -2.969 -2.849 -2.012 0.814 RESID 106 (S): 0.279 -0.095 -2.184 -4.172 -4.904 -0.093 RESID 107 (N): 2.677 0.164 -2.832 -3.108 -3.312 -0.179 RESID 108 (E): -1.550 -0.090 -2.259 -2.906 -2.119 0.188 RESID 109 (L): -0.962 0.158 -1.658 -2.889 -4.479 0.786 RESID 110 (T): 0.567 -0.001 -2.188 -3.573 -2.666 -0.238 RESID 111 (G): -0.127 ----- -2.807 -2.251 ----- 0.207 RESID 112 (E): -1.299 -0.125 -3.829 -2.695 -0.902 -0.275 RESID 113 (I): -2.065 0.333 -3.759 -2.270 -0.336 -0.221 RESID 114 (Y): 0.724 0.054 -4.838 -3.738 -1.983 0.409 RESID 115 (G): 1.959 ----- -3.415 -3.150 ----- -0.283 RESID 116 (P): ----- 0.193 -2.339 -3.341 -0.156 ----- RESID 117 (I): 2.265 -0.150 -4.240 -2.703 -2.857 0.896 RESID 118 (E): -1.952 0.585 -2.084 -3.392 -1.948 -0.374 RESID 119 (V): 0.015 0.059 -1.826 -3.258 -3.019 0.209 RESID 120 (S): -1.202 -0.723 -2.317 -2.474 -4.122 -0.413 RESID 121 (E): 1.572 -0.019 -4.681 -3.418 -2.836 -0.554 RESID 122 (D): -1.224 0.105 -3.051 -2.243 -1.805 -0.642 RESID 123 (M): 1.152 -0.264 -2.414 -2.333 -1.867 -0.026 RESID 124 (A): 0.658 -0.345 -0.568 -2.300 -3.289 0.283 RESID 125 (L): 2.041 -0.286 -2.593 -2.890 -4.466 -0.372 RESID 126 (T): -2.770 -0.362 -1.777 -3.374 -2.434 -0.735 RESID 127 (D): -0.646 0.052 -2.174 -2.600 -2.341 -0.367 RESID 128 (L): 2.579 0.036 -2.594 -2.565 -4.042 -0.384 RESID 129 (I): 0.393 -0.508 -2.903 -3.896 -4.277 0.461 RESID 130 (A): -1.690 0.223 -1.448 -2.553 -3.286 -0.611 RESID 131 (L): 2.431 0.002 -2.450 -1.815 -2.749 -0.250 RESID 132 (L): -0.649 -0.223 -1.279 -2.991 -3.175 0.312 RESID 133 (Q): 2.800 0.340 -3.651 -2.923 -1.699 0.171 RESID 134 (A): -0.070 -0.024 -1.336 -2.029 -2.509 0.054 RESID 135 (D): -4.154 0.089 -2.268 -3.224 -2.002 -0.093 RESID 136 (C): -1.902 0.115 -3.900 -4.921 -0.508 0.112 RESID 137 (G): -0.723 ----- -2.298 -2.074 ----- 0.137 RESID 138 (F): -1.483 -0.223 -3.107 -1.372 -1.059 -0.607 RESID 139 (D): 5.046 0.138 -2.779 -3.041 -2.377 2.703 RESID 140 (K): -1.219 0.320 -3.234 -2.312 -1.809 0.568 RESID 141 (T): -0.641 -0.045 -2.579 -3.965 -2.400 0.074 RESID 142 (K): 0.016 -0.065 -3.541 -3.965 -1.106 -0.346 RESID 143 (H): 5.480 0.236 -3.464 -3.399 -0.137 -0.128 RESID 144 (D): -1.832 -0.171 -2.819 -2.789 -1.182 -0.374 RESID 145 (L): -0.586 0.206 -2.864 -3.448 -2.117 0.254 RESID 146 (Y): -1.249 -0.466 -1.549 -1.992 -2.569 0.390 RESID 147 (Y): -3.566 0.089 -2.309 -3.857 -4.578 -0.303 RESID 148 (N): 1.065 -0.095 -3.026 -1.565 -3.961 0.302 RESID 149 (M): 4.291 0.120 -2.564 -3.573 -1.621 0.248 RESID 150 (D): 0.756 -0.080 -2.731 -1.833 -3.662 0.256 RESID 151 (I): 1.441 -0.378 -1.954 -1.904 -1.998 -0.040 RESID 152 (L): 0.498 -0.055 -3.748 -3.174 -1.661 0.145 RESID 153 (D): 0.929 -0.077 -3.991 -3.033 -3.101 0.422 RESID 154 (S): -4.407 -0.331 -3.546 -3.205 -2.273 -0.868 RESID 155 (N): -0.828 -0.065 -1.896 -2.099 -2.973 0.222 RESID 156 (R): -0.141 0.034 -2.569 -2.790 -1.865 0.072 RESID 157 (T): -1.666 -0.171 -3.194 -2.565 -2.190 -0.298 RESID 158 (Q): 1.065 -0.178 -3.406 -1.895 -1.899 -0.579 RESID 159 (S): 1.169 -0.102 -3.624 -3.969 -1.718 -0.299 RESID 160 (L): -6.279 -0.132 -2.008 -2.734 -4.632 -0.558 RESID 161 (K): -2.528 0.014 -0.667 -2.556 -1.889 -0.158 RESID 162 (E): 2.690 -0.222 -2.494 -2.347 -2.348 0.155 RESID 163 (L): 2.324 -0.280 -3.386 -2.027 -2.190 0.488 RESID 164 (G): -0.775 ----- -2.767 -2.696 ----- 0.031 RESID 165 (L): -1.286 -0.702 -3.291 -1.856 -2.668 -0.343 RESID 166 (K): 0.817 -0.271 -4.443 -3.105 -2.006 -0.263 RESID 167 (T): -1.225 -0.223 -3.416 -2.008 -1.717 -0.522 RESID 168 (D): 2.128 -0.332 -2.323 -0.190 -4.145 0.561 RESID 169 (D): 0.174 -0.141 -3.377 -1.595 -2.631 0.043 RESID 170 (L): -0.985 -0.082 -1.572 -3.204 -2.018 -0.423 RESID 171 (L): 0.536 0.100 -3.002 -2.201 -2.729 -0.193 RESID 172 (L): -1.008 0.043 -2.761 -2.678 -2.268 -0.164 RESID 173 (I): 1.558 0.045 -2.565 -0.585 -0.446 0.457 RESID 174 (R): -3.645 -0.011 -1.608 -2.003 -2.908 -0.450 RESID 175 (G): -1.632 ----- -2.020 -1.062 ----- 0.322 RESID 176 (K): -1.377 -0.330 -1.702 -1.699 -2.908 -0.762 RESID 177 (I): 3.330 -0.301 -1.892 -2.317 -1.187 -0.161 RESID 178 (S): -2.315 -0.225 -2.454 -2.670 -3.267 -0.139 RESID 179 (N): -0.650 -0.149 -3.158 -2.081 -1.252 -0.156 DATA CS_STAT_INFO N RMS: 2.261 ppm Count: 83 Average Difference: 0.030 +/- 2.275 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 90 Average Difference: 0.043 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 2.864 ppm Count: 84 Average Difference: 2.732 +/- 0.866 ppm DATA CS_STAT_INFO CA RMS: 2.857 ppm Count: 84 Average Difference: 2.732 +/- 0.841 ppm DATA CS_STAT_INFO CB RMS: 2.647 ppm Count: 78 Average Difference: 2.385 +/- 1.155 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 83 Average Difference: 0.018 +/- 0.489 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 119.168 4.201 RESID 96 (I): HA 4.028 4.028 4.405 -0.378 RESID 96 (I): C 173.090 173.090 174.716 -1.626 RESID 96 (I): CA 58.179 58.179 60.321 -2.142 RESID 96 (I): CB 35.986 35.986 40.511 -4.525 RESID 96 (I): H 7.966 7.966 8.291 -0.325 RESID 97 (E): N 125.407 125.407 120.199 5.208 RESID 97 (E): HA 4.223 4.223 4.418 -0.195 RESID 97 (E): C 173.962 173.962 176.426 -2.464 RESID 97 (E): CA 53.771 53.771 55.744 -1.973 RESID 97 (E): CB 27.694 27.694 30.545 -2.851 RESID 97 (E): H 8.445 8.445 8.346 0.099 RESID 98 (G): N 110.529 110.529 108.442 2.087 RESID 98 (G): C 171.069 171.069 174.940 -3.871 RESID 98 (G): CA 42.322 42.322 44.975 -2.653 RESID 98 (G): H 8.333 8.333 9.199 -0.866 RESID 99 (R): N 120.647 120.647 117.311 3.336 RESID 99 (R): HA 4.193 4.193 3.805 0.388 RESID 99 (R): C 173.490 173.490 174.977 -1.487 RESID 99 (R): CA 53.749 53.749 59.351 -5.602 RESID 99 (R): CB 27.949 27.949 29.064 -1.115 RESID 99 (R): H 8.388 8.388 8.875 -0.487 RESID 100 (H): N 120.797 120.797 118.550 2.247 RESID 100 (H): HA 5.215 5.215 5.429 -0.214 RESID 100 (H): C 170.919 170.919 173.844 -2.925 RESID 100 (H): CA 51.853 51.853 54.713 -2.860 RESID 100 (H): CB 28.876 28.876 34.017 -5.141 RESID 100 (H): H 8.427 8.427 8.158 0.269 RESID 101 (M): N 118.999 118.999 119.743 -0.744 RESID 101 (M): HA 4.600 4.600 4.888 -0.288 RESID 101 (M): C 170.000 170.000 173.149 -3.149 RESID 101 (M): CA 51.785 51.785 54.232 -2.447 RESID 101 (M): CB 33.540 33.540 36.610 -3.070 RESID 101 (M): H 9.123 9.123 9.117 0.006 RESID 102 (D): N 122.054 122.054 122.551 -0.497 RESID 102 (D): HA 5.491 5.491 5.213 0.278 RESID 102 (D): C 173.413 173.413 175.824 -2.411 RESID 102 (D): CA 50.320 50.320 54.113 -3.793 RESID 102 (D): CB 39.722 39.722 41.860 -2.138 RESID 102 (D): H 8.469 8.469 8.438 0.031 RESID 103 (L): N 122.521 122.521 126.908 -4.387 RESID 103 (L): HA 5.046 5.046 4.696 0.350 RESID 103 (L): C 173.374 173.374 176.570 -3.196 RESID 103 (L): CA 50.607 50.607 53.593 -2.986 RESID 103 (L): CB 43.482 43.482 43.581 -0.099 RESID 103 (L): H 8.906 8.906 8.858 0.048 RESID 104 (T): N 118.388 118.388 121.915 -3.527 RESID 104 (T): HA 4.742 4.742 4.645 0.097 RESID 104 (T): C 169.447 169.447 173.604 -4.157 RESID 104 (T): CA 59.633 59.633 62.791 -3.158 RESID 104 (T): CB 67.582 67.582 69.410 -1.828 RESID 104 (T): H 8.252 8.252 8.314 -0.062 RESID 105 (I): N 125.507 125.507 127.621 -2.114 RESID 105 (I): HA 5.101 5.101 4.762 0.339 RESID 105 (I): C 172.181 172.181 175.206 -3.025 RESID 105 (I): CA 55.943 55.943 59.059 -3.115 RESID 105 (I): CB 37.062 37.062 39.085 -2.023 RESID 105 (I): H 8.899 8.899 8.058 0.841 RESID 106 (S): N 121.089 121.089 121.019 0.070 RESID 106 (S): HA 5.069 5.069 5.162 -0.093 RESID 106 (S): C 170.721 170.721 173.040 -2.319 RESID 106 (S): CA 52.959 52.959 57.103 -4.144 RESID 106 (S): CB 61.679 61.679 66.790 -5.112 RESID 106 (S): H 9.002 9.002 9.052 -0.050 RESID 107 (N): N 125.868 125.868 124.077 1.791 RESID 107 (N): HA 4.979 4.979 4.946 0.033 RESID 107 (N): C 172.989 172.989 175.517 -2.528 RESID 107 (N): CA 49.736 49.736 52.321 -2.585 RESID 107 (N): CB 36.444 36.444 38.767 -2.323 RESID 107 (N): H 8.925 8.925 9.235 -0.310 RESID 108 (E): N 125.394 125.394 125.753 -0.359 RESID 108 (E): HA 4.056 4.056 4.110 -0.054 RESID 108 (E): C 175.116 175.116 177.135 -2.019 RESID 108 (E): CA 55.648 55.648 58.504 -2.856 RESID 108 (E): CB 27.700 27.700 29.331 -1.631 RESID 108 (E): H 8.812 8.812 8.290 0.522 RESID 109 (L): N 118.962 118.962 117.553 1.409 RESID 109 (L): HA 4.237 4.237 4.291 -0.054 RESID 109 (L): C 176.749 176.749 178.606 -1.857 RESID 109 (L): CA 54.582 54.582 56.564 -1.982 RESID 109 (L): CB 37.973 37.973 42.740 -4.767 RESID 109 (L): H 8.451 8.451 7.798 0.653 RESID 110 (T): N 106.273 106.273 106.761 -0.488 RESID 110 (T): HA 4.347 4.347 4.465 -0.118 RESID 110 (T): C 173.847 173.847 176.127 -2.280 RESID 110 (T): CA 58.381 58.381 61.898 -3.517 RESID 110 (T): CB 67.866 67.866 71.299 -3.433 RESID 110 (T): H 7.277 7.277 7.645 -0.368 RESID 111 (G): N 111.840 111.840 111.551 0.289 RESID 111 (G): C 171.299 171.299 174.311 -3.012 RESID 111 (G): CA 42.965 42.965 45.175 -2.210 RESID 111 (G): H 8.277 8.277 8.394 -0.117 RESID 112 (E): N 119.781 119.781 120.736 -0.955 RESID 112 (E): HA 4.164 4.164 4.248 -0.084 RESID 112 (E): C 171.995 171.995 175.623 -3.628 RESID 112 (E): CA 53.639 53.639 56.427 -2.788 RESID 112 (E): CB 29.521 29.521 30.487 -0.966 RESID 112 (E): H 7.529 7.529 7.891 -0.362 RESID 113 (I): N 122.444 122.444 123.077 -0.633 RESID 113 (I): HA 4.703 4.703 4.445 0.258 RESID 113 (I): C 172.266 172.266 175.866 -3.600 RESID 113 (I): CA 56.970 56.970 59.111 -2.142 RESID 113 (I): CB 37.026 37.026 37.921 -0.895 RESID 113 (I): H 8.171 8.171 8.258 -0.087 RESID 114 (Y): N 128.112 128.112 126.805 1.307 RESID 114 (Y): HA 4.770 4.770 4.730 0.040 RESID 114 (Y): C 171.658 171.658 176.564 -4.906 RESID 114 (Y): CA 53.773 53.773 57.233 -3.460 RESID 114 (Y): CB 38.812 38.812 40.398 -1.586 RESID 114 (Y): H 9.437 9.437 9.068 0.369 RESID 115 (G): N 110.310 110.310 108.234 2.076 RESID 115 (G): C 168.928 168.928 172.315 -3.387 RESID 115 (G): CA 40.748 40.748 43.923 -3.175 RESID 115 (G): H 8.382 8.382 8.666 -0.284 RESID 116 (P): HA 4.636 4.636 4.437 0.199 RESID 116 (P): C 173.928 173.928 176.270 -2.342 RESID 116 (P): CA 59.684 59.684 63.016 -3.332 RESID 116 (P): CB 31.606 31.606 31.757 -0.151 RESID 117 (I): N 123.634 123.634 121.244 2.390 RESID 117 (I): HA 4.341 4.341 4.484 -0.143 RESID 117 (I): C 171.195 171.195 175.260 -4.065 RESID 117 (I): CA 57.024 57.024 59.838 -2.814 RESID 117 (I): CB 37.275 37.275 40.101 -2.826 RESID 117 (I): H 9.534 9.534 8.711 0.823 RESID 118 (E): N 125.901 125.901 127.549 -1.648 RESID 118 (E): HA 5.016 5.016 4.488 0.528 RESID 118 (E): C 173.573 173.573 175.720 -2.147 RESID 118 (E): CA 52.809 52.809 56.340 -3.531 RESID 118 (E): CB 27.887 27.887 29.916 -2.029 RESID 118 (E): H 8.296 8.296 8.668 -0.372 RESID 119 (V): N 119.239 119.239 119.679 -0.440 RESID 119 (V): HA 4.615 4.615 4.524 0.091 RESID 119 (V): C 172.108 172.108 174.163 -2.055 RESID 119 (V): CA 55.743 55.743 59.389 -3.646 RESID 119 (V): CB 32.959 32.959 36.057 -3.098 RESID 119 (V): H 8.979 8.979 8.717 0.262 RESID 120 (S): N 114.845 114.845 115.666 -0.821 RESID 120 (S): HA 4.383 4.383 5.115 -0.732 RESID 120 (S): C 173.572 173.572 176.026 -2.454 RESID 120 (S): CA 54.569 54.569 56.975 -2.406 RESID 120 (S): CB 61.278 61.278 65.553 -4.275 RESID 120 (S): H 8.171 8.171 8.774 -0.603 RESID 121 (E): N 124.493 124.493 122.423 2.070 RESID 121 (E): HA 4.033 4.033 4.007 0.026 RESID 121 (E): C 171.865 171.865 176.830 -4.965 RESID 121 (E): CA 55.546 55.546 59.250 -3.704 RESID 121 (E): CB 26.688 26.688 29.660 -2.972 RESID 121 (E): H 8.474 8.474 8.889 -0.415 RESID 122 (D): N 114.875 114.875 117.681 -2.806 RESID 122 (D): HA 4.643 4.643 4.704 -0.061 RESID 122 (D): C 172.956 172.956 175.775 -2.819 RESID 122 (D): CA 51.240 51.240 53.023 -1.783 RESID 122 (D): CB 38.661 38.661 40.754 -2.093 RESID 122 (D): H 7.755 7.755 8.225 -0.470 RESID 123 (M): N 122.256 122.256 120.449 1.807 RESID 123 (M): HA 3.990 3.990 4.370 -0.380 RESID 123 (M): C 172.097 172.097 174.717 -2.620 RESID 123 (M): CA 53.909 53.909 56.355 -2.446 RESID 123 (M): CB 31.724 31.724 34.033 -2.309 RESID 123 (M): H 7.401 7.401 7.367 0.034 RESID 124 (A): N 127.989 127.989 127.090 0.899 RESID 124 (A): HA 4.185 4.185 4.554 -0.369 RESID 124 (A): C 177.582 177.582 178.087 -0.505 RESID 124 (A): CA 49.111 49.111 51.320 -2.209 RESID 124 (A): CB 16.897 16.897 20.288 -3.391 RESID 124 (A): H 8.852 8.852 8.466 0.386 RESID 125 (L): N 124.744 124.744 122.295 2.449 RESID 125 (L): HA 3.810 3.810 4.072 -0.262 RESID 125 (L): C 175.807 175.807 178.508 -2.701 RESID 125 (L): CA 55.705 55.705 58.478 -2.773 RESID 125 (L): CB 37.002 37.002 41.608 -4.606 RESID 125 (L): H 8.624 8.624 8.981 -0.357 RESID 126 (T): N 107.639 107.639 109.468 -1.829 RESID 126 (T): HA 3.747 3.747 4.080 -0.333 RESID 126 (T): C 174.479 174.479 176.002 -1.523 RESID 126 (T): CA 62.482 62.482 65.566 -3.084 RESID 126 (T): CB 65.431 65.431 68.303 -2.873 RESID 126 (T): H 7.704 7.704 8.381 -0.677 RESID 127 (D): N 121.897 121.897 122.998 -1.101 RESID 127 (D): HA 4.600 4.600 4.568 0.032 RESID 127 (D): C 175.970 175.970 178.246 -2.276 RESID 127 (D): CA 54.281 54.281 56.751 -2.470 RESID 127 (D): CB 37.779 37.779 40.063 -2.284 RESID 127 (D): H 7.020 7.020 7.376 -0.356 RESID 128 (L): N 125.095 125.095 122.453 2.642 RESID 128 (L): HA 4.093 4.093 4.068 0.025 RESID 128 (L): C 175.625 175.625 178.175 -2.550 RESID 128 (L): CA 55.275 55.275 57.830 -2.555 RESID 128 (L): CB 37.801 37.801 41.869 -4.068 RESID 128 (L): H 7.775 7.775 8.074 -0.299 RESID 129 (I): N 119.087 119.087 118.714 0.373 RESID 129 (I): HA 3.171 3.171 3.684 -0.513 RESID 129 (I): C 174.699 174.699 177.598 -2.899 RESID 129 (I): CA 61.600 61.600 65.473 -3.873 RESID 129 (I): CB 33.160 33.160 37.417 -4.257 RESID 129 (I): H 8.506 8.506 7.870 0.636 RESID 130 (A): N 121.150 121.150 122.866 -1.716 RESID 130 (A): HA 4.229 4.229 4.004 0.225 RESID 130 (A): C 178.076 178.076 179.481 -1.405 RESID 130 (A): CA 52.675 52.675 55.234 -2.559 RESID 130 (A): CB 15.091 15.091 18.378 -3.287 RESID 130 (A): H 7.414 7.414 8.025 -0.611 RESID 131 (L): N 122.122 122.122 119.771 2.351 RESID 131 (L): HA 4.133 4.133 4.124 0.009 RESID 131 (L): C 175.953 175.953 178.437 -2.484 RESID 131 (L): CA 55.738 55.738 57.533 -1.795 RESID 131 (L): CB 39.175 39.175 41.904 -2.729 RESID 131 (L): H 7.411 7.411 7.716 -0.305 RESID 132 (L): N 118.373 118.373 118.774 -0.401 RESID 132 (L): HA 3.720 3.720 3.914 -0.194 RESID 132 (L): C 178.439 178.439 179.623 -1.184 RESID 132 (L): CA 54.750 54.750 57.751 -3.001 RESID 132 (L): CB 37.945 37.945 41.079 -3.134 RESID 132 (L): H 8.393 8.393 8.147 0.246 RESID 133 (Q): N 121.342 121.342 118.575 2.767 RESID 133 (Q): HA 4.671 4.671 4.237 0.434 RESID 133 (Q): C 174.767 174.767 178.499 -3.732 RESID 133 (Q): CA 55.942 55.942 59.045 -3.103 RESID 133 (Q): CB 26.894 26.894 28.469 -1.575 RESID 133 (Q): H 8.879 8.879 8.685 0.194 RESID 134 (A): N 121.096 121.096 121.104 -0.008 RESID 134 (A): HA 4.157 4.157 4.178 -0.021 RESID 134 (A): C 177.346 177.346 178.671 -1.325 RESID 134 (A): CA 52.093 52.093 54.093 -2.000 RESID 134 (A): CB 16.159 16.159 18.615 -2.456 RESID 134 (A): H 7.446 7.446 7.424 0.022 RESID 135 (D): N 114.176 114.176 118.084 -3.908 RESID 135 (D): HA 4.781 4.781 4.634 0.147 RESID 135 (D): C 175.627 175.627 177.815 -2.188 RESID 135 (D): CA 53.144 53.144 55.927 -2.783 RESID 135 (D): CB 40.130 40.130 42.197 -2.067 RESID 135 (D): H 8.422 8.422 8.637 -0.215 RESID 136 (C): N 114.632 114.632 117.786 -3.154 RESID 136 (C): HA 4.115 4.115 4.349 -0.234 RESID 136 (C): C 171.829 171.829 175.419 -3.590 RESID 136 (C): CA 54.206 54.206 58.583 -4.377 RESID 136 (C): CB 26.851 26.851 29.049 -2.197 RESID 136 (C): H 7.675 7.675 7.712 -0.037 RESID 137 (G): N 106.852 106.852 107.723 -0.871 RESID 137 (G): C 171.901 171.901 174.146 -2.245 RESID 137 (G): CA 43.718 43.718 45.707 -1.989 RESID 137 (G): H 7.829 7.829 7.692 0.137 RESID 138 (F): N 120.603 120.603 121.792 -1.189 RESID 138 (F): HA 4.484 4.484 4.290 0.194 RESID 138 (F): C 171.363 171.363 174.320 -2.957 RESID 138 (F): CA 55.646 55.646 57.037 -1.391 RESID 138 (F): CB 38.335 38.335 39.230 -0.895 RESID 138 (F): H 7.339 7.339 7.854 -0.514 RESID 139 (D): N 133.493 133.493 128.343 5.150 RESID 139 (D): HA 4.649 4.649 4.572 0.077 RESID 139 (D): C 173.524 173.524 176.267 -2.743 RESID 139 (D): CA 49.009 49.009 52.421 -3.412 RESID 139 (D): CB 39.445 39.445 41.864 -2.418 RESID 139 (D): H 10.624 10.624 8.068 2.556 RESID 140 (K): N 124.540 124.540 126.486 -1.946 RESID 140 (K): HA 3.972 3.972 3.598 0.374 RESID 140 (K): C 174.182 174.182 177.170 -2.988 RESID 140 (K): CA 55.738 55.738 57.778 -2.040 RESID 140 (K): CB 29.829 29.829 31.909 -2.080 RESID 140 (K): H 8.858 8.858 8.297 0.561 RESID 141 (T): N 109.766 109.766 114.006 -4.240 RESID 141 (T): HA 4.200 4.200 4.365 -0.165 RESID 141 (T): C 172.694 172.694 175.132 -2.438 RESID 141 (T): CA 60.690 60.690 64.119 -3.429 RESID 141 (T): CB 66.700 66.700 68.857 -2.157 RESID 141 (T): H 8.477 8.477 8.593 -0.116 RESID 142 (K): N 118.834 118.834 119.421 -0.587 RESID 142 (K): HA 4.293 4.293 4.278 0.015 RESID 142 (K): C 173.009 173.009 175.828 -2.819 RESID 142 (K): CA 53.557 53.557 55.824 -2.267 RESID 142 (K): CB 33.173 33.173 33.961 -0.788 RESID 142 (K): H 7.078 7.078 7.547 -0.469 RESID 143 (H): N 121.743 121.743 116.707 5.036 RESID 143 (H): HA 5.411 5.411 5.062 0.349 RESID 143 (H): C 170.614 170.614 173.602 -2.988 RESID 143 (H): CA 51.177 51.177 55.710 -4.533 RESID 143 (H): CB 33.980 33.980 33.856 0.124 RESID 143 (H): H 8.044 8.044 8.133 -0.089 RESID 144 (D): N 118.538 118.538 119.237 -0.699 RESID 144 (D): HA 5.194 5.194 5.406 -0.212 RESID 144 (D): C 171.326 171.326 174.571 -3.245 RESID 144 (D): CA 50.729 50.729 53.293 -2.564 RESID 144 (D): CB 44.169 44.169 45.095 -0.926 RESID 144 (D): H 9.037 9.037 9.194 -0.157 RESID 145 (L): N 123.222 123.222 122.545 0.677 RESID 145 (L): HA 5.195 5.195 4.814 0.381 RESID 145 (L): C 172.097 172.097 175.584 -3.487 RESID 145 (L): CA 50.489 50.489 54.568 -4.079 RESID 145 (L): CB 42.073 42.073 44.075 -2.002 RESID 145 (L): H 9.211 9.211 9.048 0.163 RESID 146 (Y): N 124.523 124.523 121.724 2.799 RESID 146 (Y): HA 5.125 5.125 5.513 -0.388 RESID 146 (Y): C 172.960 172.960 174.537 -1.577 RESID 146 (Y): CA 54.224 54.224 56.327 -2.103 RESID 146 (Y): CB 39.521 39.521 42.014 -2.493 RESID 146 (Y): H 9.729 9.729 9.309 0.420 RESID 147 (Y): N 120.278 120.278 122.902 -2.624 RESID 147 (Y): HA 4.981 4.981 4.952 0.029 RESID 147 (Y): C 172.603 172.603 174.992 -2.389 RESID 147 (Y): CA 53.023 53.023 56.118 -3.095 RESID 147 (Y): CB 37.861 37.861 42.348 -4.487 RESID 147 (Y): H 8.847 8.847 9.241 -0.394 RESID 148 (N): N 127.571 127.571 127.347 0.224 RESID 148 (N): HA 3.931 3.931 4.054 -0.123 RESID 148 (N): C 171.666 171.666 174.763 -3.097 RESID 148 (N): CA 52.146 52.146 53.966 -1.820 RESID 148 (N): CB 33.744 33.744 37.656 -3.912 RESID 148 (N): H 9.240 9.240 9.080 0.160 RESID 149 (M): N 114.800 114.800 110.510 4.290 RESID 149 (M): HA 4.332 4.332 4.168 0.164 RESID 149 (M): C 172.569 172.569 174.872 -2.303 RESID 149 (M): CA 53.375 53.375 56.817 -3.442 RESID 149 (M): CB 29.579 29.579 30.829 -1.250 RESID 149 (M): H 8.435 8.435 8.397 0.038 RESID 150 (D): N 120.771 120.771 119.269 1.502 RESID 150 (D): HA 4.901 4.901 4.977 -0.076 RESID 150 (D): C 171.523 171.523 174.259 -2.736 RESID 150 (D): CA 50.774 50.774 52.114 -1.340 RESID 150 (D): CB 40.618 40.618 44.153 -3.534 RESID 150 (D): H 8.049 8.049 7.828 0.221 RESID 151 (I): N 122.426 122.426 121.243 1.183 RESID 151 (I): HA 3.432 3.432 3.655 -0.223 RESID 151 (I): C 173.911 173.911 175.892 -1.981 RESID 151 (I): CA 58.923 58.923 61.310 -2.387 RESID 151 (I): CB 36.323 36.323 38.026 -1.703 RESID 151 (I): H 8.167 8.167 8.214 -0.047 RESID 152 (L): N 130.060 130.060 129.102 0.958 RESID 152 (L): HA 4.347 4.347 4.401 -0.054 RESID 152 (L): C 171.941 171.941 175.954 -4.013 RESID 152 (L): CA 50.434 50.434 53.716 -3.282 RESID 152 (L): CB 39.131 39.131 42.540 -3.409 RESID 152 (L): H 8.879 8.879 8.505 0.374 RESID 153 (D): N 123.724 123.724 123.906 -0.182 RESID 153 (D): HA 4.401 4.401 4.556 -0.155 RESID 153 (D): C 173.776 173.776 177.254 -3.478 RESID 153 (D): CA 51.498 51.498 53.689 -2.191 RESID 153 (D): CB 39.232 39.232 41.286 -2.054 RESID 153 (D): H 8.263 8.263 8.687 -0.424 RESID 154 (S): N 118.520 118.520 123.113 -4.593 RESID 154 (S): HA 3.946 3.946 4.258 -0.312 RESID 154 (S): C 171.147 171.147 175.512 -4.365 RESID 154 (S): CA 57.414 57.414 60.907 -3.493 RESID 154 (S): CB 60.625 60.625 62.905 -2.280 RESID 154 (S): H 8.148 8.148 8.660 -0.512 RESID 155 (N): N 117.858 117.858 120.310 -2.452 RESID 155 (N): HA 4.669 4.669 4.784 -0.115 RESID 155 (N): C 173.214 173.214 174.843 -1.629 RESID 155 (N): CA 50.617 50.617 52.795 -2.178 RESID 155 (N): CB 36.386 36.386 39.554 -3.168 RESID 155 (N): H 8.447 8.447 8.414 0.033 RESID 156 (R): N 120.412 120.412 119.096 1.316 RESID 156 (R): HA 4.275 4.275 4.362 -0.087 RESID 156 (R): C 173.254 173.254 175.706 -2.452 RESID 156 (R): CA 54.165 54.165 56.433 -2.268 RESID 156 (R): CB 28.513 28.513 30.952 -2.439 RESID 156 (R): H 7.573 7.573 7.653 -0.080 RESID 157 (T): N 111.331 111.331 111.597 -0.266 RESID 157 (T): HA 4.299 4.299 4.483 -0.184 RESID 157 (T): C 171.802 171.802 175.069 -3.267 RESID 157 (T): CA 58.545 58.545 61.121 -2.576 RESID 157 (T): CB 66.406 66.406 68.521 -2.115 RESID 157 (T): H 8.074 8.074 8.316 -0.242 RESID 158 (Q): N 121.132 121.132 120.194 0.938 RESID 158 (Q): HA 4.300 4.300 4.467 -0.167 RESID 158 (Q): C 171.791 171.791 175.261 -3.470 RESID 158 (Q): CA 54.040 54.040 56.090 -2.050 RESID 158 (Q): CB 28.518 28.518 30.164 -1.646 RESID 158 (Q): H 7.212 7.212 7.825 -0.613 RESID 159 (S): N 116.035 116.035 114.834 1.201 RESID 159 (S): HA 4.914 4.914 4.973 -0.059 RESID 159 (S): C 172.686 172.686 176.649 -3.963 RESID 159 (S): CA 53.828 53.828 57.417 -3.589 RESID 159 (S): CB 63.291 63.291 64.639 -1.348 RESID 159 (S): H 8.675 8.675 8.966 -0.291 RESID 160 (L): N 117.232 117.232 124.393 -7.161 RESID 160 (L): HA 3.750 3.750 3.905 -0.155 RESID 160 (L): C 176.536 176.536 178.119 -1.583 RESID 160 (L): CA 55.384 55.384 58.073 -2.689 RESID 160 (L): CB 36.695 36.695 41.230 -4.535 RESID 160 (L): H 8.165 8.165 8.877 -0.712 RESID 161 (K): N 117.371 117.371 119.929 -2.558 RESID 161 (K): HA 3.996 3.996 3.923 0.073 RESID 161 (K): C 177.885 177.885 178.525 -0.640 RESID 161 (K): CA 56.215 56.215 59.481 -3.266 RESID 161 (K): CB 30.046 30.046 32.306 -2.260 RESID 161 (K): H 8.279 8.279 8.382 -0.103 RESID 162 (E): N 121.556 121.556 118.812 2.744 RESID 162 (E): HA 3.888 3.888 4.097 -0.209 RESID 162 (E): C 175.783 175.783 178.263 -2.480 RESID 162 (E): CA 56.189 56.189 58.526 -2.337 RESID 162 (E): CB 27.097 27.097 29.453 -2.356 RESID 162 (E): H 7.785 7.785 7.647 0.138 RESID 163 (L): N 118.309 118.309 116.123 2.186 RESID 163 (L): HA 4.077 4.077 4.354 -0.277 RESID 163 (L): C 174.035 174.035 177.381 -3.346 RESID 163 (L): CA 52.855 52.855 55.006 -2.151 RESID 163 (L): CB 39.739 39.739 41.916 -2.177 RESID 163 (L): H 7.761 7.761 7.253 0.508 RESID 164 (G): N 105.113 105.113 105.782 -0.669 RESID 164 (G): C 171.419 171.419 174.172 -2.753 RESID 164 (G): CA 42.400 42.400 45.051 -2.651 RESID 164 (G): H 7.541 7.541 7.303 0.238 RESID 165 (L): N 119.694 119.694 120.953 -1.259 RESID 165 (L): HA 4.099 4.099 4.765 -0.666 RESID 165 (L): C 173.046 173.046 176.262 -3.216 RESID 165 (L): CA 53.143 53.143 55.012 -1.869 RESID 165 (L): CB 39.851 39.851 42.526 -2.675 RESID 165 (L): H 7.092 7.092 7.395 -0.303 RESID 166 (K): N 120.238 120.238 119.037 1.201 RESID 166 (K): HA 4.479 4.479 4.727 -0.248 RESID 166 (K): C 172.130 172.130 176.563 -4.433 RESID 166 (K): CA 51.673 51.673 54.855 -3.182 RESID 166 (K): CB 32.767 32.767 35.046 -2.279 RESID 166 (K): H 8.762 8.762 9.033 -0.271 RESID 167 (T): N 112.584 112.584 113.722 -1.138 RESID 167 (T): HA 4.099 4.099 4.267 -0.168 RESID 167 (T): C 171.075 171.075 174.733 -3.658 RESID 167 (T): CA 61.596 61.596 64.286 -2.690 RESID 167 (T): CB 66.846 66.846 68.471 -1.625 RESID 167 (T): H 8.193 8.193 8.683 -0.490 RESID 168 (D): N 120.502 120.502 118.353 2.149 RESID 168 (D): HA 4.449 4.449 4.691 -0.242 RESID 168 (D): C 172.811 172.811 175.135 -2.324 RESID 168 (D): CA 53.643 53.643 53.904 -0.261 RESID 168 (D): CB 36.760 36.760 41.180 -4.420 RESID 168 (D): H 8.875 8.875 8.285 0.590 RESID 169 (D): N 121.364 121.364 120.040 1.324 RESID 169 (D): HA 4.816 4.816 4.967 -0.151 RESID 169 (D): C 171.282 171.282 174.700 -3.418 RESID 169 (D): CA 52.436 52.436 53.956 -1.520 RESID 169 (D): CB 40.506 40.506 43.114 -2.608 RESID 169 (D): H 7.871 7.871 7.867 0.004 RESID 170 (L): N 121.018 121.018 122.310 -1.292 RESID 170 (L): HA 5.205 5.205 5.203 0.002 RESID 170 (L): C 173.496 173.496 175.091 -1.595 RESID 170 (L): CA 50.766 50.766 53.960 -3.194 RESID 170 (L): CB 42.906 42.906 44.809 -1.903 RESID 170 (L): H 8.097 8.097 8.560 -0.463 RESID 171 (L): N 124.862 124.862 124.504 0.358 RESID 171 (L): HA 5.173 5.173 5.046 0.127 RESID 171 (L): C 172.309 172.309 175.352 -3.043 RESID 171 (L): CA 50.683 50.683 52.909 -2.226 RESID 171 (L): CB 42.003 42.003 44.416 -2.413 RESID 171 (L): H 8.832 8.832 9.021 -0.189 RESID 172 (L): N 120.993 120.993 121.850 -0.857 RESID 172 (L): HA 5.442 5.442 5.369 0.073 RESID 172 (L): C 173.470 173.470 176.060 -2.590 RESID 172 (L): CA 50.643 50.643 53.386 -2.743 RESID 172 (L): CB 42.887 42.887 45.233 -2.346 RESID 172 (L): H 8.749 8.749 8.903 -0.154 RESID 173 (I): N 122.853 122.853 121.168 1.685 RESID 173 (I): HA 4.767 4.767 4.771 -0.004 RESID 173 (I): C 172.167 172.167 174.770 -2.603 RESID 173 (I): CA 58.772 58.772 59.578 -0.806 RESID 173 (I): CB 37.255 37.255 38.346 -1.091 RESID 173 (I): H 8.995 8.995 8.671 0.324 RESID 174 (R): N 123.857 123.857 126.724 -2.867 RESID 174 (R): HA 4.677 4.677 4.779 -0.102 RESID 174 (R): C 172.976 172.976 174.898 -1.922 RESID 174 (R): CA 51.432 51.432 53.711 -2.279 RESID 174 (R): CB 32.071 32.071 35.221 -3.150 RESID 174 (R): H 8.719 8.719 9.171 -0.452 RESID 175 (G): N 107.316 107.316 109.569 -2.253 RESID 175 (G): C 171.907 171.907 172.886 -0.979 RESID 175 (G): CA 42.856 42.856 44.352 -1.496 RESID 175 (G): H 8.819 8.819 8.537 0.281 RESID 176 (K): N 123.236 123.236 122.588 0.648 RESID 176 (K): HA 4.186 4.186 4.680 -0.494 RESID 176 (K): C 174.264 174.264 176.005 -1.741 RESID 176 (K): CA 54.457 54.457 54.172 0.285 RESID 176 (K): CB 30.881 30.881 35.609 -4.728 RESID 176 (K): H 7.892 7.892 8.223 -0.331 RESID 177 (I): N 123.107 123.107 121.227 1.880 RESID 177 (I): HA 4.125 4.125 4.021 0.104 RESID 177 (I): C 173.624 173.624 175.600 -1.976 RESID 177 (I): CA 58.457 58.457 61.874 -3.417 RESID 177 (I): CB 35.974 35.974 37.565 -1.591 RESID 177 (I): H 8.336 8.336 8.290 0.046 RESID 178 (S): N 119.794 119.794 123.664 -3.870 RESID 178 (S): HA 4.412 4.412 4.590 -0.178 RESID 178 (S): C 171.390 171.390 174.084 -2.694 RESID 178 (S): CA 55.133 55.133 57.371 -2.238 RESID 178 (S): CB 61.209 61.209 64.228 -3.019 RESID 178 (S): H 8.321 8.321 8.409 -0.088 RESID 179 (N): N 121.785 121.785 123.087 -1.302 RESID 179 (N): HA 4.739 4.739 4.388 0.351 RESID 179 (N): C 171.591 171.591 173.956 -2.365 RESID 179 (N): CA 50.627 50.627 54.478 -3.851 RESID 179 (N): CB 36.475 36.475 37.867 -1.392 RESID 179 (N): H 8.434 8.434 8.975 -0.541 N HA C CA CB H RESID 97 (E): 5.208 -0.195 -2.464 -1.973 -2.851 0.099 RESID 98 (G): 2.087 ----- -3.871 -2.653 ----- -0.866 RESID 99 (R): 3.336 0.388 -1.487 -5.602 -1.115 -0.487 RESID 100 (H): 2.247 -0.214 -2.925 -2.860 -5.141 0.269 RESID 101 (M): -0.744 -0.288 -3.149 -2.447 -3.070 0.006 RESID 102 (D): -0.497 0.278 -2.411 -3.793 -2.138 0.031 RESID 103 (L): -4.387 0.350 -3.196 -2.986 -0.099 0.048 RESID 104 (T): -3.527 0.097 -4.157 -3.158 -1.828 -0.062 RESID 105 (I): -2.114 0.339 -3.025 -3.115 -2.023 0.841 RESID 106 (S): 0.070 -0.093 -2.319 -4.144 -5.112 -0.050 RESID 107 (N): 1.791 0.033 -2.528 -2.585 -2.323 -0.310 RESID 108 (E): -0.359 -0.054 -2.019 -2.856 -1.631 0.522 RESID 109 (L): 1.409 -0.054 -1.857 -1.982 -4.767 0.653 RESID 110 (T): -0.488 -0.118 -2.280 -3.517 -3.433 -0.368 RESID 111 (G): 0.289 ----- -3.012 -2.210 ----- -0.117 RESID 112 (E): -0.955 -0.084 -3.628 -2.788 -0.966 -0.362 RESID 113 (I): -0.633 0.258 -3.600 -2.142 -0.895 -0.087 RESID 114 (Y): 1.307 0.040 -4.906 -3.460 -1.586 0.369 RESID 115 (G): 2.076 ----- -3.387 -3.175 ----- -0.284 RESID 116 (P): ----- 0.199 -2.342 -3.332 -0.151 ----- RESID 117 (I): 2.390 -0.143 -4.065 -2.814 -2.826 0.823 RESID 118 (E): -1.648 0.528 -2.147 -3.531 -2.029 -0.372 RESID 119 (V): -0.440 0.091 -2.055 -3.646 -3.098 0.262 RESID 120 (S): -0.821 -0.732 -2.454 -2.406 -4.275 -0.603 RESID 121 (E): 2.070 0.026 -4.965 -3.704 -2.972 -0.415 RESID 122 (D): -2.806 -0.061 -2.819 -1.783 -2.093 -0.470 RESID 123 (M): 1.807 -0.380 -2.620 -2.446 -2.309 0.034 RESID 124 (A): 0.899 -0.369 -0.505 -2.209 -3.391 0.386 RESID 125 (L): 2.449 -0.262 -2.701 -2.773 -4.606 -0.357 RESID 126 (T): -1.829 -0.333 -1.523 -3.084 -2.873 -0.677 RESID 127 (D): -1.101 0.032 -2.276 -2.470 -2.284 -0.356 RESID 128 (L): 2.642 0.025 -2.550 -2.555 -4.068 -0.299 RESID 129 (I): 0.373 -0.513 -2.899 -3.873 -4.257 0.636 RESID 130 (A): -1.716 0.225 -1.405 -2.559 -3.287 -0.611 RESID 131 (L): 2.351 0.009 -2.484 -1.795 -2.729 -0.305 RESID 132 (L): -0.401 -0.194 -1.184 -3.001 -3.134 0.246 RESID 133 (Q): 2.767 0.434 -3.732 -3.103 -1.575 0.194 RESID 134 (A): -0.008 -0.021 -1.325 -2.000 -2.456 0.022 RESID 135 (D): -3.908 0.147 -2.188 -2.783 -2.067 -0.215 RESID 136 (C): -3.154 -0.234 -3.590 -4.377 -2.197 -0.037 RESID 137 (G): -0.871 ----- -2.245 -1.989 ----- 0.137 RESID 138 (F): -1.189 0.194 -2.957 -1.391 -0.895 -0.514 RESID 139 (D): 5.150 0.077 -2.743 -3.412 -2.418 2.556 RESID 140 (K): -1.946 0.374 -2.988 -2.040 -2.080 0.561 RESID 141 (T): -4.240 -0.165 -2.438 -3.429 -2.157 -0.116 RESID 142 (K): -0.587 0.015 -2.819 -2.267 -0.788 -0.469 RESID 143 (H): 5.036 0.349 -2.988 -4.533 0.124 -0.089 RESID 144 (D): -0.699 -0.212 -3.245 -2.564 -0.926 -0.157 RESID 145 (L): 0.677 0.381 -3.487 -4.079 -2.002 0.163 RESID 146 (Y): 2.799 -0.388 -1.577 -2.103 -2.493 0.420 RESID 147 (Y): -2.624 0.029 -2.389 -3.095 -4.487 -0.394 RESID 148 (N): 0.224 -0.123 -3.097 -1.820 -3.912 0.160 RESID 149 (M): 4.290 0.164 -2.303 -3.442 -1.250 0.038 RESID 150 (D): 1.502 -0.076 -2.736 -1.340 -3.534 0.221 RESID 151 (I): 1.183 -0.223 -1.981 -2.387 -1.703 -0.047 RESID 152 (L): 0.958 -0.054 -4.013 -3.282 -3.409 0.374 RESID 153 (D): -0.182 -0.155 -3.478 -2.191 -2.054 -0.424 RESID 154 (S): -4.593 -0.312 -4.365 -3.493 -2.280 -0.512 RESID 155 (N): -2.452 -0.115 -1.629 -2.178 -3.168 0.033 RESID 156 (R): 1.316 -0.087 -2.452 -2.268 -2.439 -0.080 RESID 157 (T): -0.266 -0.184 -3.267 -2.576 -2.115 -0.242 RESID 158 (Q): 0.938 -0.167 -3.470 -2.050 -1.646 -0.613 RESID 159 (S): 1.201 -0.059 -3.963 -3.589 -1.348 -0.291 RESID 160 (L): -7.161 -0.155 -1.583 -2.689 -4.535 -0.712 RESID 161 (K): -2.558 0.073 -0.640 -3.266 -2.260 -0.103 RESID 162 (E): 2.744 -0.209 -2.480 -2.337 -2.356 0.138 RESID 163 (L): 2.186 -0.277 -3.346 -2.151 -2.177 0.508 RESID 164 (G): -0.669 ----- -2.753 -2.651 ----- 0.238 RESID 165 (L): -1.259 -0.666 -3.216 -1.869 -2.675 -0.303 RESID 166 (K): 1.201 -0.248 -4.433 -3.182 -2.279 -0.271 RESID 167 (T): -1.138 -0.168 -3.658 -2.690 -1.625 -0.490 RESID 168 (D): 2.149 -0.242 -2.324 -0.261 -4.420 0.590 RESID 169 (D): 1.324 -0.151 -3.418 -1.520 -2.608 0.004 RESID 170 (L): -1.292 0.002 -1.595 -3.194 -1.903 -0.463 RESID 171 (L): 0.358 0.127 -3.043 -2.226 -2.413 -0.189 RESID 172 (L): -0.857 0.073 -2.590 -2.743 -2.346 -0.154 RESID 173 (I): 1.685 -0.004 -2.603 -0.806 -1.091 0.324 RESID 174 (R): -2.867 -0.102 -1.922 -2.279 -3.150 -0.452 RESID 175 (G): -2.253 ----- -0.979 -1.496 ----- 0.281 RESID 176 (K): 0.648 -0.494 -1.741 0.285 -4.728 -0.331 RESID 177 (I): 1.880 0.104 -1.976 -3.417 -1.591 0.046 RESID 178 (S): -3.870 -0.178 -2.694 -2.238 -3.019 -0.088 RESID 179 (N): -1.302 0.351 -2.365 -3.851 -1.392 -0.541 DATA CS_STAT_INFO N RMS: 2.371 ppm Count: 83 Average Difference: -0.058 +/- 2.385 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 90 Average Difference: 0.047 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 2.832 ppm Count: 84 Average Difference: 2.686 +/- 0.903 ppm DATA CS_STAT_INFO CA RMS: 2.835 ppm Count: 84 Average Difference: 2.690 +/- 0.901 ppm DATA CS_STAT_INFO CB RMS: 2.775 ppm Count: 78 Average Difference: 2.509 +/- 1.193 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 83 Average Difference: 0.046 +/- 0.472 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 119.730 3.639 RESID 96 (I): HA 4.028 4.028 4.499 -0.471 RESID 96 (I): C 173.090 173.090 175.363 -2.273 RESID 96 (I): CA 58.179 58.179 60.352 -2.173 RESID 96 (I): CB 35.986 35.986 39.887 -3.901 RESID 96 (I): H 7.966 7.966 7.764 0.202 RESID 97 (E): N 125.407 125.407 122.377 3.030 RESID 97 (E): HA 4.223 4.223 4.568 -0.345 RESID 97 (E): C 173.962 173.962 175.683 -1.721 RESID 97 (E): CA 53.771 53.771 55.685 -1.914 RESID 97 (E): CB 27.694 27.694 31.131 -3.437 RESID 97 (E): H 8.445 8.445 8.620 -0.175 RESID 98 (G): N 110.529 110.529 107.695 2.834 RESID 98 (G): C 171.069 171.069 173.734 -2.665 RESID 98 (G): CA 42.322 42.322 45.375 -3.053 RESID 98 (G): H 8.333 8.333 8.196 0.137 RESID 99 (R): N 120.647 120.647 118.799 1.848 RESID 99 (R): HA 4.193 4.193 4.048 0.145 RESID 99 (R): C 173.490 173.490 174.684 -1.194 RESID 99 (R): CA 53.749 53.749 56.768 -3.019 RESID 99 (R): CB 27.949 27.949 28.396 -0.448 RESID 99 (R): H 8.388 8.388 8.523 -0.135 RESID 100 (H): N 120.797 120.797 116.771 4.026 RESID 100 (H): HA 5.215 5.215 5.404 -0.189 RESID 100 (H): C 170.919 170.919 175.286 -4.367 RESID 100 (H): CA 51.853 51.853 54.623 -2.769 RESID 100 (H): CB 28.876 28.876 31.857 -2.981 RESID 100 (H): H 8.427 8.427 7.791 0.636 RESID 101 (M): N 118.999 118.999 121.004 -2.005 RESID 101 (M): HA 4.600 4.600 4.831 -0.231 RESID 101 (M): C 170.000 170.000 173.891 -3.891 RESID 101 (M): CA 51.785 51.785 54.190 -2.405 RESID 101 (M): CB 33.540 33.540 36.440 -2.900 RESID 101 (M): H 9.123 9.123 9.089 0.034 RESID 102 (D): N 122.054 122.054 121.997 0.057 RESID 102 (D): HA 5.491 5.491 5.348 0.143 RESID 102 (D): C 173.413 173.413 175.639 -2.226 RESID 102 (D): CA 50.320 50.320 53.504 -3.184 RESID 102 (D): CB 39.722 39.722 42.224 -2.502 RESID 102 (D): H 8.469 8.469 8.567 -0.098 RESID 103 (L): N 122.521 122.521 126.987 -4.466 RESID 103 (L): HA 5.046 5.046 4.702 0.344 RESID 103 (L): C 173.374 173.374 176.297 -2.923 RESID 103 (L): CA 50.607 50.607 53.877 -3.270 RESID 103 (L): CB 43.482 43.482 44.928 -1.446 RESID 103 (L): H 8.906 8.906 8.623 0.283 RESID 104 (T): N 118.388 118.388 121.173 -2.785 RESID 104 (T): HA 4.742 4.742 4.591 0.151 RESID 104 (T): C 169.447 169.447 173.315 -3.868 RESID 104 (T): CA 59.633 59.633 62.191 -2.558 RESID 104 (T): CB 67.582 67.582 69.948 -2.366 RESID 104 (T): H 8.252 8.252 8.360 -0.108 RESID 105 (I): N 125.507 125.507 126.404 -0.897 RESID 105 (I): HA 5.101 5.101 4.632 0.469 RESID 105 (I): C 172.181 172.181 175.051 -2.870 RESID 105 (I): CA 55.943 55.943 59.097 -3.154 RESID 105 (I): CB 37.062 37.062 39.609 -2.547 RESID 105 (I): H 8.899 8.899 8.319 0.580 RESID 106 (S): N 121.089 121.089 119.844 1.245 RESID 106 (S): HA 5.069 5.069 5.070 -0.001 RESID 106 (S): C 170.721 170.721 172.999 -2.278 RESID 106 (S): CA 52.959 52.959 57.021 -4.062 RESID 106 (S): CB 61.679 61.679 66.956 -5.277 RESID 106 (S): H 9.002 9.002 8.964 0.038 RESID 107 (N): N 125.868 125.868 123.500 2.368 RESID 107 (N): HA 4.979 4.979 4.973 0.007 RESID 107 (N): C 172.989 172.989 175.519 -2.530 RESID 107 (N): CA 49.736 49.736 52.399 -2.663 RESID 107 (N): CB 36.444 36.444 38.812 -2.368 RESID 107 (N): H 8.925 8.925 9.212 -0.287 RESID 108 (E): N 125.394 125.394 126.694 -1.300 RESID 108 (E): HA 4.056 4.056 4.072 -0.016 RESID 108 (E): C 175.116 175.116 177.119 -2.003 RESID 108 (E): CA 55.648 55.648 59.082 -3.434 RESID 108 (E): CB 27.700 27.700 29.540 -1.840 RESID 108 (E): H 8.812 8.812 8.353 0.459 RESID 109 (L): N 118.962 118.962 116.512 2.450 RESID 109 (L): HA 4.237 4.237 4.443 -0.206 RESID 109 (L): C 176.749 176.749 177.581 -0.832 RESID 109 (L): CA 54.582 54.582 55.756 -1.174 RESID 109 (L): CB 37.973 37.973 42.317 -4.344 RESID 109 (L): H 8.451 8.451 7.706 0.745 RESID 110 (T): N 106.273 106.273 106.434 -0.161 RESID 110 (T): HA 4.347 4.347 4.548 -0.201 RESID 110 (T): C 173.847 173.847 175.773 -1.926 RESID 110 (T): CA 58.381 58.381 61.914 -3.534 RESID 110 (T): CB 67.866 67.866 71.508 -3.642 RESID 110 (T): H 7.277 7.277 7.480 -0.203 RESID 111 (G): N 111.840 111.840 109.981 1.859 RESID 111 (G): C 171.299 171.299 174.653 -3.354 RESID 111 (G): CA 42.965 42.965 45.206 -2.241 RESID 111 (G): H 8.277 8.277 8.412 -0.135 RESID 112 (E): N 119.781 119.781 121.480 -1.699 RESID 112 (E): HA 4.164 4.164 4.394 -0.230 RESID 112 (E): C 171.995 171.995 175.635 -3.640 RESID 112 (E): CA 53.639 53.639 55.933 -2.294 RESID 112 (E): CB 29.521 29.521 30.558 -1.037 RESID 112 (E): H 7.529 7.529 7.744 -0.215 RESID 113 (I): N 122.444 122.444 122.216 0.228 RESID 113 (I): HA 4.703 4.703 4.335 0.368 RESID 113 (I): C 172.266 172.266 176.265 -3.999 RESID 113 (I): CA 56.970 56.970 59.075 -2.105 RESID 113 (I): CB 37.026 37.026 37.866 -0.840 RESID 113 (I): H 8.171 8.171 8.496 -0.325 RESID 114 (Y): N 128.112 128.112 127.526 0.586 RESID 114 (Y): HA 4.770 4.770 4.688 0.082 RESID 114 (Y): C 171.658 171.658 175.980 -4.322 RESID 114 (Y): CA 53.773 53.773 57.560 -3.787 RESID 114 (Y): CB 38.812 38.812 40.834 -2.022 RESID 114 (Y): H 9.437 9.437 8.788 0.649 RESID 115 (G): N 110.310 110.310 108.137 2.173 RESID 115 (G): C 168.928 168.928 172.482 -3.554 RESID 115 (G): CA 40.748 40.748 43.439 -2.691 RESID 115 (G): H 8.382 8.382 8.655 -0.273 RESID 116 (P): HA 4.636 4.636 4.637 -0.001 RESID 116 (P): C 173.928 173.928 176.316 -2.388 RESID 116 (P): CA 59.684 59.684 62.788 -3.104 RESID 116 (P): CB 31.606 31.606 31.950 -0.344 RESID 117 (I): N 123.634 123.634 120.753 2.881 RESID 117 (I): HA 4.341 4.341 4.568 -0.227 RESID 117 (I): C 171.195 171.195 175.096 -3.901 RESID 117 (I): CA 57.024 57.024 59.602 -2.578 RESID 117 (I): CB 37.275 37.275 40.160 -2.885 RESID 117 (I): H 9.534 9.534 8.644 0.890 RESID 118 (E): N 125.901 125.901 127.171 -1.270 RESID 118 (E): HA 5.016 5.016 4.363 0.653 RESID 118 (E): C 173.573 173.573 175.866 -2.293 RESID 118 (E): CA 52.809 52.809 56.261 -3.452 RESID 118 (E): CB 27.887 27.887 29.204 -1.317 RESID 118 (E): H 8.296 8.296 8.644 -0.348 RESID 119 (V): N 119.239 119.239 118.362 0.877 RESID 119 (V): HA 4.615 4.615 4.612 0.003 RESID 119 (V): C 172.108 172.108 174.355 -2.247 RESID 119 (V): CA 55.743 55.743 59.499 -3.756 RESID 119 (V): CB 32.959 32.959 35.713 -2.754 RESID 119 (V): H 8.979 8.979 8.722 0.257 RESID 120 (S): N 114.845 114.845 115.349 -0.504 RESID 120 (S): HA 4.383 4.383 5.429 -1.046 RESID 120 (S): C 173.572 173.572 176.314 -2.742 RESID 120 (S): CA 54.569 54.569 57.018 -2.449 RESID 120 (S): CB 61.278 61.278 66.511 -5.234 RESID 120 (S): H 8.171 8.171 8.687 -0.516 RESID 121 (E): N 124.493 124.493 122.464 2.029 RESID 121 (E): HA 4.033 4.033 4.033 -0.000 RESID 121 (E): C 171.865 171.865 176.523 -4.658 RESID 121 (E): CA 55.546 55.546 59.456 -3.909 RESID 121 (E): CB 26.688 26.688 29.701 -3.013 RESID 121 (E): H 8.474 8.474 8.682 -0.208 RESID 122 (D): N 114.875 114.875 115.790 -0.915 RESID 122 (D): HA 4.643 4.643 4.600 0.043 RESID 122 (D): C 172.956 172.956 176.362 -3.406 RESID 122 (D): CA 51.240 51.240 52.909 -1.669 RESID 122 (D): CB 38.661 38.661 40.208 -1.546 RESID 122 (D): H 7.755 7.755 8.293 -0.538 RESID 123 (M): N 122.256 122.256 121.246 1.010 RESID 123 (M): HA 3.990 3.990 4.366 -0.376 RESID 123 (M): C 172.097 172.097 174.905 -2.808 RESID 123 (M): CA 53.909 53.909 56.311 -2.402 RESID 123 (M): CB 31.724 31.724 33.989 -2.265 RESID 123 (M): H 7.401 7.401 7.430 -0.029 RESID 124 (A): N 127.989 127.989 126.634 1.355 RESID 124 (A): HA 4.185 4.185 4.586 -0.401 RESID 124 (A): C 177.582 177.582 177.784 -0.202 RESID 124 (A): CA 49.111 49.111 51.216 -2.105 RESID 124 (A): CB 16.897 16.897 20.100 -3.203 RESID 124 (A): H 8.852 8.852 8.580 0.272 RESID 125 (L): N 124.744 124.744 123.021 1.723 RESID 125 (L): HA 3.810 3.810 4.053 -0.243 RESID 125 (L): C 175.807 175.807 178.337 -2.530 RESID 125 (L): CA 55.705 55.705 58.229 -2.524 RESID 125 (L): CB 37.002 37.002 42.116 -5.114 RESID 125 (L): H 8.624 8.624 9.071 -0.447 RESID 126 (T): N 107.639 107.639 108.613 -0.974 RESID 126 (T): HA 3.747 3.747 3.991 -0.244 RESID 126 (T): C 174.479 174.479 176.127 -1.648 RESID 126 (T): CA 62.482 62.482 65.836 -3.354 RESID 126 (T): CB 65.431 65.431 68.164 -2.733 RESID 126 (T): H 7.704 7.704 8.434 -0.730 RESID 127 (D): N 121.897 121.897 122.846 -0.949 RESID 127 (D): HA 4.600 4.600 4.597 0.003 RESID 127 (D): C 175.970 175.970 178.226 -2.256 RESID 127 (D): CA 54.281 54.281 56.780 -2.499 RESID 127 (D): CB 37.779 37.779 40.678 -2.898 RESID 127 (D): H 7.020 7.020 7.597 -0.577 RESID 128 (L): N 125.095 125.095 122.647 2.448 RESID 128 (L): HA 4.093 4.093 4.062 0.031 RESID 128 (L): C 175.625 175.625 178.273 -2.648 RESID 128 (L): CA 55.275 55.275 57.840 -2.565 RESID 128 (L): CB 37.801 37.801 41.872 -4.071 RESID 128 (L): H 7.775 7.775 8.069 -0.294 RESID 129 (I): N 119.087 119.087 118.353 0.734 RESID 129 (I): HA 3.171 3.171 3.579 -0.408 RESID 129 (I): C 174.699 174.699 177.668 -2.969 RESID 129 (I): CA 61.600 61.600 65.309 -3.709 RESID 129 (I): CB 33.160 33.160 37.377 -4.217 RESID 129 (I): H 8.506 8.506 8.297 0.209 RESID 130 (A): N 121.150 121.150 122.995 -1.845 RESID 130 (A): HA 4.229 4.229 4.033 0.196 RESID 130 (A): C 178.076 178.076 179.439 -1.363 RESID 130 (A): CA 52.675 52.675 55.137 -2.462 RESID 130 (A): CB 15.091 15.091 18.432 -3.341 RESID 130 (A): H 7.414 7.414 7.898 -0.484 RESID 131 (L): N 122.122 122.122 120.030 2.092 RESID 131 (L): HA 4.133 4.133 4.090 0.043 RESID 131 (L): C 175.953 175.953 178.360 -2.407 RESID 131 (L): CA 55.738 55.738 57.656 -1.918 RESID 131 (L): CB 39.175 39.175 41.877 -2.702 RESID 131 (L): H 7.411 7.411 7.926 -0.515 RESID 132 (L): N 118.373 118.373 118.225 0.148 RESID 132 (L): HA 3.720 3.720 3.901 -0.181 RESID 132 (L): C 178.439 178.439 179.554 -1.115 RESID 132 (L): CA 54.750 54.750 57.606 -2.856 RESID 132 (L): CB 37.945 37.945 40.944 -2.999 RESID 132 (L): H 8.393 8.393 7.815 0.578 RESID 133 (Q): N 121.342 121.342 119.079 2.263 RESID 133 (Q): HA 4.671 4.671 4.338 0.333 RESID 133 (Q): C 174.767 174.767 178.486 -3.719 RESID 133 (Q): CA 55.942 55.942 58.986 -3.044 RESID 133 (Q): CB 26.894 26.894 28.662 -1.768 RESID 133 (Q): H 8.879 8.879 8.373 0.506 RESID 134 (A): N 121.096 121.096 120.986 0.110 RESID 134 (A): HA 4.157 4.157 4.163 -0.006 RESID 134 (A): C 177.346 177.346 178.792 -1.446 RESID 134 (A): CA 52.093 52.093 54.344 -2.251 RESID 134 (A): CB 16.159 16.159 18.552 -2.393 RESID 134 (A): H 7.446 7.446 7.514 -0.068 RESID 135 (D): N 114.176 114.176 118.083 -3.907 RESID 135 (D): HA 4.781 4.781 4.678 0.103 RESID 135 (D): C 175.627 175.627 177.772 -2.145 RESID 135 (D): CA 53.144 53.144 56.539 -3.395 RESID 135 (D): CB 40.130 40.130 42.504 -2.374 RESID 135 (D): H 8.422 8.422 8.676 -0.254 RESID 136 (C): N 114.632 114.632 117.136 -2.504 RESID 136 (C): HA 4.115 4.115 4.186 -0.071 RESID 136 (C): C 171.829 171.829 175.454 -3.625 RESID 136 (C): CA 54.206 54.206 58.529 -4.323 RESID 136 (C): CB 26.851 26.851 27.949 -1.098 RESID 136 (C): H 7.675 7.675 7.672 0.003 RESID 137 (G): N 106.852 106.852 107.750 -0.898 RESID 137 (G): C 171.901 171.901 174.075 -2.174 RESID 137 (G): CA 43.718 43.718 45.771 -2.053 RESID 137 (G): H 7.829 7.829 7.660 0.169 RESID 138 (F): N 120.603 120.603 121.964 -1.361 RESID 138 (F): HA 4.484 4.484 4.242 0.242 RESID 138 (F): C 171.363 171.363 174.258 -2.895 RESID 138 (F): CA 55.646 55.646 57.944 -2.299 RESID 138 (F): CB 38.335 38.335 39.520 -1.185 RESID 138 (F): H 7.339 7.339 7.812 -0.473 RESID 139 (D): N 133.493 133.493 127.058 6.435 RESID 139 (D): HA 4.649 4.649 4.718 -0.069 RESID 139 (D): C 173.524 173.524 175.805 -2.281 RESID 139 (D): CA 49.009 49.009 51.950 -2.941 RESID 139 (D): CB 39.445 39.445 41.139 -1.694 RESID 139 (D): H 10.624 10.624 8.139 2.485 RESID 140 (K): N 124.540 124.540 121.835 2.705 RESID 140 (K): HA 3.972 3.972 3.829 0.143 RESID 140 (K): C 174.182 174.182 176.431 -2.249 RESID 140 (K): CA 55.738 55.738 58.338 -2.600 RESID 140 (K): CB 29.829 29.829 31.660 -1.831 RESID 140 (K): H 8.858 8.858 8.502 0.356 RESID 141 (T): N 109.766 109.766 105.902 3.864 RESID 141 (T): HA 4.200 4.200 4.305 -0.105 RESID 141 (T): C 172.694 172.694 175.493 -2.799 RESID 141 (T): CA 60.690 60.690 62.798 -2.108 RESID 141 (T): CB 66.700 66.700 69.089 -2.389 RESID 141 (T): H 8.477 8.477 7.596 0.881 RESID 142 (K): N 118.834 118.834 119.288 -0.454 RESID 142 (K): HA 4.293 4.293 4.381 -0.088 RESID 142 (K): C 173.009 173.009 175.718 -2.709 RESID 142 (K): CA 53.557 53.557 57.157 -3.600 RESID 142 (K): CB 33.173 33.173 35.094 -1.921 RESID 142 (K): H 7.078 7.078 7.647 -0.569 RESID 143 (H): N 121.743 121.743 117.876 3.867 RESID 143 (H): HA 5.411 5.411 5.113 0.298 RESID 143 (H): C 170.614 170.614 173.307 -2.693 RESID 143 (H): CA 51.177 51.177 55.950 -4.773 RESID 143 (H): CB 33.980 33.980 33.765 0.215 RESID 143 (H): H 8.044 8.044 8.262 -0.218 RESID 144 (D): N 118.538 118.538 119.294 -0.756 RESID 144 (D): HA 5.194 5.194 5.341 -0.147 RESID 144 (D): C 171.326 171.326 174.317 -2.991 RESID 144 (D): CA 50.729 50.729 53.032 -2.303 RESID 144 (D): CB 44.169 44.169 45.180 -1.011 RESID 144 (D): H 9.037 9.037 9.278 -0.241 RESID 145 (L): N 123.222 123.222 124.729 -1.507 RESID 145 (L): HA 5.195 5.195 5.051 0.144 RESID 145 (L): C 172.097 172.097 174.653 -2.556 RESID 145 (L): CA 50.489 50.489 53.922 -3.433 RESID 145 (L): CB 42.073 42.073 44.194 -2.121 RESID 145 (L): H 9.211 9.211 8.866 0.345 RESID 146 (Y): N 124.523 124.523 126.054 -1.531 RESID 146 (Y): HA 5.125 5.125 5.488 -0.363 RESID 146 (Y): C 172.960 172.960 174.625 -1.665 RESID 146 (Y): CA 54.224 54.224 56.363 -2.139 RESID 146 (Y): CB 39.521 39.521 41.448 -1.927 RESID 146 (Y): H 9.729 9.729 9.247 0.482 RESID 147 (Y): N 120.278 120.278 124.107 -3.829 RESID 147 (Y): HA 4.981 4.981 4.802 0.179 RESID 147 (Y): C 172.603 172.603 175.291 -2.688 RESID 147 (Y): CA 53.023 53.023 56.682 -3.659 RESID 147 (Y): CB 37.861 37.861 42.190 -4.329 RESID 147 (Y): H 8.847 8.847 9.327 -0.480 RESID 148 (N): N 127.571 127.571 128.630 -1.059 RESID 148 (N): HA 3.931 3.931 4.423 -0.492 RESID 148 (N): C 171.666 171.666 175.182 -3.516 RESID 148 (N): CA 52.146 52.146 54.064 -1.918 RESID 148 (N): CB 33.744 33.744 38.204 -4.460 RESID 148 (N): H 9.240 9.240 9.339 -0.099 RESID 149 (M): N 114.800 114.800 110.844 3.956 RESID 149 (M): HA 4.332 4.332 4.177 0.155 RESID 149 (M): C 172.569 172.569 175.234 -2.665 RESID 149 (M): CA 53.375 53.375 57.320 -3.945 RESID 149 (M): CB 29.579 29.579 31.654 -2.075 RESID 149 (M): H 8.435 8.435 8.572 -0.137 RESID 150 (D): N 120.771 120.771 119.724 1.047 RESID 150 (D): HA 4.901 4.901 5.121 -0.220 RESID 150 (D): C 171.523 171.523 174.344 -2.821 RESID 150 (D): CA 50.774 50.774 52.901 -2.127 RESID 150 (D): CB 40.618 40.618 44.673 -4.055 RESID 150 (D): H 8.049 8.049 7.747 0.302 RESID 151 (I): N 122.426 122.426 120.901 1.525 RESID 151 (I): HA 3.432 3.432 3.897 -0.465 RESID 151 (I): C 173.911 173.911 175.695 -1.784 RESID 151 (I): CA 58.923 58.923 60.733 -1.810 RESID 151 (I): CB 36.323 36.323 38.479 -2.156 RESID 151 (I): H 8.167 8.167 8.268 -0.101 RESID 152 (L): N 130.060 130.060 128.688 1.372 RESID 152 (L): HA 4.347 4.347 4.310 0.037 RESID 152 (L): C 171.941 171.941 175.947 -4.006 RESID 152 (L): CA 50.434 50.434 54.099 -3.664 RESID 152 (L): CB 39.131 39.131 42.630 -3.499 RESID 152 (L): H 8.879 8.879 8.432 0.447 RESID 153 (D): N 123.724 123.724 124.321 -0.597 RESID 153 (D): HA 4.401 4.401 4.620 -0.219 RESID 153 (D): C 173.776 173.776 176.841 -3.065 RESID 153 (D): CA 51.498 51.498 53.366 -1.868 RESID 153 (D): CB 39.232 39.232 41.261 -2.029 RESID 153 (D): H 8.263 8.263 8.725 -0.462 RESID 154 (S): N 118.520 118.520 122.105 -3.585 RESID 154 (S): HA 3.946 3.946 4.280 -0.334 RESID 154 (S): C 171.147 171.147 174.587 -3.440 RESID 154 (S): CA 57.414 57.414 59.804 -2.390 RESID 154 (S): CB 60.625 60.625 62.954 -2.329 RESID 154 (S): H 8.148 8.148 8.757 -0.609 RESID 155 (N): N 117.858 117.858 118.637 -0.779 RESID 155 (N): HA 4.669 4.669 4.720 -0.051 RESID 155 (N): C 173.214 173.214 175.025 -1.811 RESID 155 (N): CA 50.617 50.617 53.255 -2.639 RESID 155 (N): CB 36.386 36.386 39.472 -3.086 RESID 155 (N): H 8.447 8.447 8.411 0.036 RESID 156 (R): N 120.412 120.412 121.311 -0.899 RESID 156 (R): HA 4.275 4.275 4.300 -0.025 RESID 156 (R): C 173.254 173.254 175.995 -2.741 RESID 156 (R): CA 54.165 54.165 56.585 -2.420 RESID 156 (R): CB 28.513 28.513 30.326 -1.813 RESID 156 (R): H 7.573 7.573 7.550 0.023 RESID 157 (T): N 111.331 111.331 117.520 -6.189 RESID 157 (T): HA 4.299 4.299 4.407 -0.108 RESID 157 (T): C 171.802 171.802 174.691 -2.889 RESID 157 (T): CA 58.545 58.545 61.689 -3.144 RESID 157 (T): CB 66.406 66.406 68.347 -1.941 RESID 157 (T): H 8.074 8.074 8.505 -0.431 RESID 158 (Q): N 121.132 121.132 120.833 0.299 RESID 158 (Q): HA 4.300 4.300 4.408 -0.108 RESID 158 (Q): C 171.791 171.791 175.161 -3.370 RESID 158 (Q): CA 54.040 54.040 56.325 -2.285 RESID 158 (Q): CB 28.518 28.518 30.267 -1.749 RESID 158 (Q): H 7.212 7.212 7.874 -0.662 RESID 159 (S): N 116.035 116.035 114.830 1.205 RESID 159 (S): HA 4.914 4.914 4.911 0.003 RESID 159 (S): C 172.686 172.686 176.017 -3.331 RESID 159 (S): CA 53.828 53.828 57.978 -4.150 RESID 159 (S): CB 63.291 63.291 64.139 -0.848 RESID 159 (S): H 8.675 8.675 9.037 -0.362 RESID 160 (L): N 117.232 117.232 123.627 -6.395 RESID 160 (L): HA 3.750 3.750 3.867 -0.117 RESID 160 (L): C 176.536 176.536 178.326 -1.790 RESID 160 (L): CA 55.384 55.384 58.071 -2.687 RESID 160 (L): CB 36.695 36.695 41.239 -4.543 RESID 160 (L): H 8.165 8.165 8.595 -0.430 RESID 161 (K): N 117.371 117.371 119.480 -2.109 RESID 161 (K): HA 3.996 3.996 3.933 0.063 RESID 161 (K): C 177.885 177.885 178.560 -0.675 RESID 161 (K): CA 56.215 56.215 59.374 -3.159 RESID 161 (K): CB 30.046 30.046 32.306 -2.260 RESID 161 (K): H 8.279 8.279 8.248 0.031 RESID 162 (E): N 121.556 121.556 118.677 2.879 RESID 162 (E): HA 3.888 3.888 4.094 -0.206 RESID 162 (E): C 175.783 175.783 178.086 -2.303 RESID 162 (E): CA 56.189 56.189 58.423 -2.234 RESID 162 (E): CB 27.097 27.097 29.473 -2.376 RESID 162 (E): H 7.785 7.785 7.648 0.137 RESID 163 (L): N 118.309 118.309 118.675 -0.366 RESID 163 (L): HA 4.077 4.077 4.323 -0.246 RESID 163 (L): C 174.035 174.035 177.731 -3.696 RESID 163 (L): CA 52.855 52.855 55.094 -2.239 RESID 163 (L): CB 39.739 39.739 41.920 -2.182 RESID 163 (L): H 7.761 7.761 7.283 0.478 RESID 164 (G): N 105.113 105.113 107.266 -2.153 RESID 164 (G): C 171.419 171.419 174.839 -3.420 RESID 164 (G): CA 42.400 42.400 45.253 -2.853 RESID 164 (G): H 7.541 7.541 7.446 0.095 RESID 165 (L): N 119.694 119.694 116.644 3.050 RESID 165 (L): HA 4.099 4.099 4.705 -0.606 RESID 165 (L): C 173.046 173.046 175.499 -2.453 RESID 165 (L): CA 53.143 53.143 54.744 -1.601 RESID 165 (L): CB 39.851 39.851 42.923 -3.072 RESID 165 (L): H 7.092 7.092 7.194 -0.102 RESID 166 (K): N 120.238 120.238 115.888 4.350 RESID 166 (K): HA 4.479 4.479 4.737 -0.258 RESID 166 (K): C 172.130 172.130 176.982 -4.852 RESID 166 (K): CA 51.673 51.673 54.676 -3.003 RESID 166 (K): CB 32.767 32.767 35.003 -2.236 RESID 166 (K): H 8.762 8.762 9.145 -0.383 RESID 167 (T): N 112.584 112.584 113.590 -1.006 RESID 167 (T): HA 4.099 4.099 4.362 -0.263 RESID 167 (T): C 171.075 171.075 174.527 -3.452 RESID 167 (T): CA 61.596 61.596 64.233 -2.637 RESID 167 (T): CB 66.846 66.846 68.214 -1.368 RESID 167 (T): H 8.193 8.193 8.616 -0.423 RESID 168 (D): N 120.502 120.502 118.562 1.940 RESID 168 (D): HA 4.449 4.449 4.768 -0.319 RESID 168 (D): C 172.811 172.811 174.878 -2.067 RESID 168 (D): CA 53.643 53.643 53.519 0.124 RESID 168 (D): CB 36.760 36.760 41.470 -4.710 RESID 168 (D): H 8.875 8.875 8.226 0.649 RESID 169 (D): N 121.364 121.364 120.180 1.184 RESID 169 (D): HA 4.816 4.816 4.901 -0.085 RESID 169 (D): C 171.282 171.282 174.677 -3.395 RESID 169 (D): CA 52.436 52.436 53.443 -1.007 RESID 169 (D): CB 40.506 40.506 43.314 -2.808 RESID 169 (D): H 7.871 7.871 7.738 0.133 RESID 170 (L): N 121.018 121.018 121.414 -0.396 RESID 170 (L): HA 5.205 5.205 5.221 -0.016 RESID 170 (L): C 173.496 173.496 174.591 -1.095 RESID 170 (L): CA 50.766 50.766 54.111 -3.345 RESID 170 (L): CB 42.906 42.906 44.987 -2.081 RESID 170 (L): H 8.097 8.097 8.208 -0.111 RESID 171 (L): N 124.862 124.862 123.428 1.434 RESID 171 (L): HA 5.173 5.173 4.741 0.432 RESID 171 (L): C 172.309 172.309 175.251 -2.942 RESID 171 (L): CA 50.683 50.683 53.368 -2.685 RESID 171 (L): CB 42.003 42.003 45.240 -3.237 RESID 171 (L): H 8.832 8.832 8.758 0.074 RESID 172 (L): N 120.993 120.993 120.364 0.629 RESID 172 (L): HA 5.442 5.442 5.355 0.087 RESID 172 (L): C 173.470 173.470 175.883 -2.413 RESID 172 (L): CA 50.643 50.643 53.314 -2.671 RESID 172 (L): CB 42.887 42.887 45.555 -2.668 RESID 172 (L): H 8.749 8.749 8.654 0.095 RESID 173 (I): N 122.853 122.853 122.587 0.266 RESID 173 (I): HA 4.767 4.767 4.847 -0.080 RESID 173 (I): C 172.167 172.167 175.054 -2.887 RESID 173 (I): CA 58.772 58.772 59.563 -0.791 RESID 173 (I): CB 37.255 37.255 37.277 -0.022 RESID 173 (I): H 8.995 8.995 8.791 0.204 RESID 174 (R): N 123.857 123.857 128.331 -4.474 RESID 174 (R): HA 4.677 4.677 4.851 -0.174 RESID 174 (R): C 172.976 172.976 174.705 -1.729 RESID 174 (R): CA 51.432 51.432 54.003 -2.571 RESID 174 (R): CB 32.071 32.071 34.605 -2.534 RESID 174 (R): H 8.719 8.719 9.001 -0.282 RESID 175 (G): N 107.316 107.316 107.940 -0.624 RESID 175 (G): C 171.907 171.907 174.616 -2.709 RESID 175 (G): CA 42.856 42.856 43.909 -1.053 RESID 175 (G): H 8.819 8.819 8.675 0.144 RESID 176 (K): N 123.236 123.236 122.153 1.083 RESID 176 (K): HA 4.186 4.186 4.315 -0.129 RESID 176 (K): C 174.264 174.264 177.051 -2.787 RESID 176 (K): CA 54.457 54.457 58.081 -3.624 RESID 176 (K): CB 30.881 30.881 33.105 -2.224 RESID 176 (K): H 7.892 7.892 8.376 -0.484 RESID 177 (I): N 123.107 123.107 119.325 3.782 RESID 177 (I): HA 4.125 4.125 4.375 -0.250 RESID 177 (I): C 173.624 173.624 174.878 -1.254 RESID 177 (I): CA 58.457 58.457 59.637 -1.180 RESID 177 (I): CB 35.974 35.974 40.005 -4.030 RESID 177 (I): H 8.336 8.336 7.670 0.666 RESID 178 (S): N 119.794 119.794 121.088 -1.294 RESID 178 (S): HA 4.412 4.412 4.731 -0.319 RESID 178 (S): C 171.390 171.390 173.317 -1.927 RESID 178 (S): CA 55.133 55.133 57.744 -2.611 RESID 178 (S): CB 61.209 61.209 65.635 -4.426 RESID 178 (S): H 8.321 8.321 8.218 0.103 RESID 179 (N): N 121.785 121.785 118.164 3.621 RESID 179 (N): HA 4.739 4.739 4.873 -0.134 RESID 179 (N): C 171.591 171.591 173.787 -2.196 RESID 179 (N): CA 50.627 50.627 52.824 -2.197 RESID 179 (N): CB 36.475 36.475 39.319 -2.844 RESID 179 (N): H 8.434 8.434 8.778 -0.344 N HA C CA CB H RESID 97 (E): 3.030 -0.345 -1.721 -1.914 -3.437 -0.175 RESID 98 (G): 2.834 ----- -2.665 -3.053 ----- 0.137 RESID 99 (R): 1.848 0.145 -1.194 -3.019 -0.448 -0.135 RESID 100 (H): 4.026 -0.189 -4.367 -2.769 -2.981 0.636 RESID 101 (M): -2.005 -0.231 -3.891 -2.405 -2.900 0.034 RESID 102 (D): 0.057 0.143 -2.226 -3.184 -2.502 -0.098 RESID 103 (L): -4.466 0.344 -2.923 -3.270 -1.446 0.283 RESID 104 (T): -2.785 0.151 -3.868 -2.558 -2.366 -0.108 RESID 105 (I): -0.897 0.469 -2.870 -3.154 -2.547 0.580 RESID 106 (S): 1.245 -0.001 -2.278 -4.062 -5.277 0.038 RESID 107 (N): 2.368 0.007 -2.530 -2.663 -2.368 -0.287 RESID 108 (E): -1.300 -0.016 -2.003 -3.434 -1.840 0.459 RESID 109 (L): 2.450 -0.206 -0.832 -1.174 -4.344 0.745 RESID 110 (T): -0.161 -0.201 -1.926 -3.534 -3.642 -0.203 RESID 111 (G): 1.859 ----- -3.354 -2.241 ----- -0.135 RESID 112 (E): -1.699 -0.230 -3.640 -2.294 -1.037 -0.215 RESID 113 (I): 0.228 0.368 -3.999 -2.105 -0.840 -0.325 RESID 114 (Y): 0.586 0.082 -4.322 -3.787 -2.022 0.649 RESID 115 (G): 2.173 ----- -3.554 -2.691 ----- -0.273 RESID 116 (P): ----- -0.001 -2.388 -3.104 -0.344 ----- RESID 117 (I): 2.881 -0.227 -3.901 -2.578 -2.885 0.890 RESID 118 (E): -1.270 0.653 -2.293 -3.452 -1.317 -0.348 RESID 119 (V): 0.877 0.003 -2.247 -3.756 -2.754 0.257 RESID 120 (S): -0.504 -1.046 -2.742 -2.449 -5.234 -0.516 RESID 121 (E): 2.029 -0.000 -4.658 -3.909 -3.013 -0.208 RESID 122 (D): -0.915 0.043 -3.406 -1.669 -1.546 -0.538 RESID 123 (M): 1.010 -0.376 -2.808 -2.402 -2.265 -0.029 RESID 124 (A): 1.355 -0.401 -0.202 -2.105 -3.203 0.272 RESID 125 (L): 1.723 -0.243 -2.530 -2.524 -5.114 -0.447 RESID 126 (T): -0.974 -0.244 -1.648 -3.354 -2.733 -0.730 RESID 127 (D): -0.949 0.003 -2.256 -2.499 -2.898 -0.577 RESID 128 (L): 2.448 0.031 -2.648 -2.565 -4.071 -0.294 RESID 129 (I): 0.734 -0.408 -2.969 -3.709 -4.217 0.209 RESID 130 (A): -1.845 0.196 -1.363 -2.462 -3.341 -0.484 RESID 131 (L): 2.092 0.043 -2.407 -1.918 -2.702 -0.515 RESID 132 (L): 0.148 -0.181 -1.115 -2.856 -2.999 0.578 RESID 133 (Q): 2.263 0.333 -3.719 -3.044 -1.768 0.506 RESID 134 (A): 0.110 -0.006 -1.446 -2.251 -2.393 -0.068 RESID 135 (D): -3.907 0.103 -2.145 -3.395 -2.374 -0.254 RESID 136 (C): -2.504 -0.071 -3.625 -4.323 -1.098 0.003 RESID 137 (G): -0.898 ----- -2.174 -2.053 ----- 0.169 RESID 138 (F): -1.361 0.242 -2.895 -2.299 -1.185 -0.473 RESID 139 (D): 6.435 -0.069 -2.281 -2.941 -1.694 2.485 RESID 140 (K): 2.705 0.143 -2.249 -2.600 -1.831 0.356 RESID 141 (T): 3.864 -0.105 -2.799 -2.108 -2.389 0.881 RESID 142 (K): -0.454 -0.088 -2.709 -3.600 -1.921 -0.569 RESID 143 (H): 3.867 0.298 -2.693 -4.773 0.215 -0.218 RESID 144 (D): -0.756 -0.147 -2.991 -2.303 -1.011 -0.241 RESID 145 (L): -1.507 0.144 -2.556 -3.433 -2.121 0.345 RESID 146 (Y): -1.531 -0.363 -1.665 -2.139 -1.927 0.482 RESID 147 (Y): -3.829 0.179 -2.688 -3.659 -4.329 -0.480 RESID 148 (N): -1.059 -0.492 -3.516 -1.918 -4.460 -0.099 RESID 149 (M): 3.956 0.155 -2.665 -3.945 -2.075 -0.137 RESID 150 (D): 1.047 -0.220 -2.821 -2.127 -4.055 0.302 RESID 151 (I): 1.525 -0.465 -1.784 -1.810 -2.156 -0.101 RESID 152 (L): 1.372 0.037 -4.006 -3.664 -3.499 0.447 RESID 153 (D): -0.597 -0.219 -3.065 -1.868 -2.029 -0.462 RESID 154 (S): -3.585 -0.334 -3.440 -2.390 -2.329 -0.609 RESID 155 (N): -0.779 -0.051 -1.811 -2.639 -3.086 0.036 RESID 156 (R): -0.899 -0.025 -2.741 -2.420 -1.813 0.023 RESID 157 (T): -6.189 -0.108 -2.889 -3.144 -1.941 -0.431 RESID 158 (Q): 0.299 -0.108 -3.370 -2.285 -1.749 -0.662 RESID 159 (S): 1.205 0.003 -3.331 -4.150 -0.848 -0.362 RESID 160 (L): -6.395 -0.117 -1.790 -2.687 -4.543 -0.430 RESID 161 (K): -2.109 0.063 -0.675 -3.159 -2.260 0.031 RESID 162 (E): 2.879 -0.206 -2.303 -2.234 -2.376 0.137 RESID 163 (L): -0.366 -0.246 -3.696 -2.239 -2.182 0.478 RESID 164 (G): -2.153 ----- -3.420 -2.853 ----- 0.095 RESID 165 (L): 3.050 -0.606 -2.453 -1.601 -3.072 -0.102 RESID 166 (K): 4.350 -0.258 -4.852 -3.003 -2.236 -0.383 RESID 167 (T): -1.006 -0.263 -3.452 -2.637 -1.368 -0.423 RESID 168 (D): 1.940 -0.319 -2.067 0.124 -4.710 0.649 RESID 169 (D): 1.184 -0.085 -3.395 -1.007 -2.808 0.133 RESID 170 (L): -0.396 -0.016 -1.095 -3.345 -2.081 -0.111 RESID 171 (L): 1.434 0.432 -2.942 -2.685 -3.237 0.074 RESID 172 (L): 0.629 0.087 -2.413 -2.671 -2.668 0.095 RESID 173 (I): 0.266 -0.080 -2.887 -0.791 -0.022 0.204 RESID 174 (R): -4.474 -0.174 -1.729 -2.571 -2.534 -0.282 RESID 175 (G): -0.624 ----- -2.709 -1.053 ----- 0.144 RESID 176 (K): 1.083 -0.129 -2.787 -3.624 -2.224 -0.484 RESID 177 (I): 3.782 -0.250 -1.254 -1.180 -4.030 0.666 RESID 178 (S): -1.294 -0.319 -1.927 -2.611 -4.426 0.103 RESID 179 (N): 3.621 -0.134 -2.196 -2.197 -2.844 -0.344 DATA CS_STAT_INFO N RMS: 2.448 ppm Count: 83 Average Difference: -0.314 +/- 2.443 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 90 Average Difference: 0.072 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 2.796 ppm Count: 84 Average Difference: 2.644 +/- 0.912 ppm DATA CS_STAT_INFO CA RMS: 2.795 ppm Count: 84 Average Difference: 2.668 +/- 0.839 ppm DATA CS_STAT_INFO CB RMS: 2.827 ppm Count: 78 Average Difference: 2.564 +/- 1.199 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 83 Average Difference: -0.005 +/- 0.478 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 125.692 -2.323 RESID 96 (I): HA 4.028 4.028 4.391 -0.363 RESID 96 (I): C 173.090 173.090 175.993 -2.903 RESID 96 (I): CA 58.179 58.179 60.282 -2.103 RESID 96 (I): CB 35.986 35.986 38.574 -2.588 RESID 96 (I): H 7.966 7.966 8.434 -0.468 RESID 97 (E): N 125.407 125.407 125.142 0.265 RESID 97 (E): HA 4.223 4.223 4.259 -0.036 RESID 97 (E): C 173.962 173.962 177.061 -3.099 RESID 97 (E): CA 53.771 53.771 56.680 -2.909 RESID 97 (E): CB 27.694 27.694 30.456 -2.762 RESID 97 (E): H 8.445 8.445 8.585 -0.140 RESID 98 (G): N 110.529 110.529 107.964 2.565 RESID 98 (G): C 171.069 171.069 174.666 -3.597 RESID 98 (G): CA 42.322 42.322 45.461 -3.139 RESID 98 (G): H 8.333 8.333 8.547 -0.214 RESID 99 (R): N 120.647 120.647 121.849 -1.202 RESID 99 (R): HA 4.193 4.193 3.793 0.400 RESID 99 (R): C 173.490 173.490 175.378 -1.888 RESID 99 (R): CA 53.749 53.749 58.254 -4.505 RESID 99 (R): CB 27.949 27.949 29.389 -1.440 RESID 99 (R): H 8.388 8.388 8.314 0.074 RESID 100 (H): N 120.797 120.797 118.922 1.875 RESID 100 (H): HA 5.215 5.215 5.421 -0.206 RESID 100 (H): C 170.919 170.919 174.723 -3.804 RESID 100 (H): CA 51.853 51.853 54.214 -2.361 RESID 100 (H): CB 28.876 28.876 33.473 -4.597 RESID 100 (H): H 8.427 8.427 8.187 0.240 RESID 101 (M): N 118.999 118.999 119.686 -0.687 RESID 101 (M): HA 4.600 4.600 4.888 -0.288 RESID 101 (M): C 170.000 170.000 173.929 -3.929 RESID 101 (M): CA 51.785 51.785 54.150 -2.365 RESID 101 (M): CB 33.540 33.540 36.719 -3.179 RESID 101 (M): H 9.123 9.123 9.151 -0.028 RESID 102 (D): N 122.054 122.054 123.217 -1.163 RESID 102 (D): HA 5.491 5.491 5.278 0.213 RESID 102 (D): C 173.413 173.413 175.414 -2.001 RESID 102 (D): CA 50.320 50.320 53.372 -3.052 RESID 102 (D): CB 39.722 39.722 41.698 -1.976 RESID 102 (D): H 8.469 8.469 8.593 -0.124 RESID 103 (L): N 122.521 122.521 125.624 -3.103 RESID 103 (L): HA 5.046 5.046 4.664 0.382 RESID 103 (L): C 173.374 173.374 176.703 -3.329 RESID 103 (L): CA 50.607 50.607 53.195 -2.588 RESID 103 (L): CB 43.482 43.482 43.547 -0.066 RESID 103 (L): H 8.906 8.906 8.857 0.049 RESID 104 (T): N 118.388 118.388 121.596 -3.208 RESID 104 (T): HA 4.742 4.742 4.648 0.094 RESID 104 (T): C 169.447 169.447 173.562 -4.115 RESID 104 (T): CA 59.633 59.633 62.769 -3.135 RESID 104 (T): CB 67.582 67.582 69.587 -2.005 RESID 104 (T): H 8.252 8.252 8.293 -0.042 RESID 105 (I): N 125.507 125.507 126.374 -0.867 RESID 105 (I): HA 5.101 5.101 4.763 0.338 RESID 105 (I): C 172.181 172.181 174.797 -2.616 RESID 105 (I): CA 55.943 55.943 58.998 -3.055 RESID 105 (I): CB 37.062 37.062 39.367 -2.305 RESID 105 (I): H 8.899 8.899 8.258 0.641 RESID 106 (S): N 121.089 121.089 120.786 0.303 RESID 106 (S): HA 5.069 5.069 5.083 -0.014 RESID 106 (S): C 170.721 170.721 172.950 -2.229 RESID 106 (S): CA 52.959 52.959 56.656 -3.697 RESID 106 (S): CB 61.679 61.679 65.660 -3.981 RESID 106 (S): H 9.002 9.002 9.148 -0.146 RESID 107 (N): N 125.868 125.868 126.853 -0.985 RESID 107 (N): HA 4.979 4.979 4.848 0.131 RESID 107 (N): C 172.989 172.989 175.722 -2.733 RESID 107 (N): CA 49.736 49.736 52.889 -3.153 RESID 107 (N): CB 36.444 36.444 39.259 -2.815 RESID 107 (N): H 8.925 8.925 9.055 -0.130 RESID 108 (E): N 125.394 125.394 126.760 -1.366 RESID 108 (E): HA 4.056 4.056 4.168 -0.112 RESID 108 (E): C 175.116 175.116 177.464 -2.348 RESID 108 (E): CA 55.648 55.648 58.780 -3.132 RESID 108 (E): CB 27.700 27.700 29.774 -2.074 RESID 108 (E): H 8.812 8.812 8.457 0.355 RESID 109 (L): N 118.962 118.962 120.083 -1.121 RESID 109 (L): HA 4.237 4.237 4.163 0.074 RESID 109 (L): C 176.749 176.749 178.566 -1.817 RESID 109 (L): CA 54.582 54.582 57.099 -2.517 RESID 109 (L): CB 37.973 37.973 42.458 -4.485 RESID 109 (L): H 8.451 8.451 7.850 0.601 RESID 110 (T): N 106.273 106.273 107.487 -1.214 RESID 110 (T): HA 4.347 4.347 4.403 -0.056 RESID 110 (T): C 173.847 173.847 176.009 -2.162 RESID 110 (T): CA 58.381 58.381 61.890 -3.509 RESID 110 (T): CB 67.866 67.866 70.823 -2.957 RESID 110 (T): H 7.277 7.277 7.558 -0.281 RESID 111 (G): N 111.840 111.840 112.182 -0.342 RESID 111 (G): C 171.299 171.299 174.701 -3.402 RESID 111 (G): CA 42.965 42.965 45.165 -2.200 RESID 111 (G): H 8.277 8.277 8.259 0.018 RESID 112 (E): N 119.781 119.781 120.721 -0.940 RESID 112 (E): HA 4.164 4.164 4.461 -0.297 RESID 112 (E): C 171.995 171.995 175.691 -3.696 RESID 112 (E): CA 53.639 53.639 56.522 -2.883 RESID 112 (E): CB 29.521 29.521 30.799 -1.278 RESID 112 (E): H 7.529 7.529 7.921 -0.392 RESID 113 (I): N 122.444 122.444 121.912 0.532 RESID 113 (I): HA 4.703 4.703 4.423 0.280 RESID 113 (I): C 172.266 172.266 176.341 -4.075 RESID 113 (I): CA 56.970 56.970 58.994 -2.024 RESID 113 (I): CB 37.026 37.026 37.996 -0.970 RESID 113 (I): H 8.171 8.171 8.454 -0.283 RESID 114 (Y): N 128.112 128.112 126.537 1.575 RESID 114 (Y): HA 4.770 4.770 4.760 0.010 RESID 114 (Y): C 171.658 171.658 176.534 -4.876 RESID 114 (Y): CA 53.773 53.773 56.599 -2.826 RESID 114 (Y): CB 38.812 38.812 40.668 -1.856 RESID 114 (Y): H 9.437 9.437 9.181 0.256 RESID 115 (G): N 110.310 110.310 108.386 1.924 RESID 115 (G): C 168.928 168.928 172.414 -3.486 RESID 115 (G): CA 40.748 40.748 43.909 -3.161 RESID 115 (G): H 8.382 8.382 8.663 -0.281 RESID 116 (P): HA 4.636 4.636 4.505 0.131 RESID 116 (P): C 173.928 173.928 176.248 -2.320 RESID 116 (P): CA 59.684 59.684 63.070 -3.386 RESID 116 (P): CB 31.606 31.606 31.710 -0.104 RESID 117 (I): N 123.634 123.634 121.634 2.000 RESID 117 (I): HA 4.341 4.341 4.553 -0.212 RESID 117 (I): C 171.195 171.195 175.101 -3.906 RESID 117 (I): CA 57.024 57.024 59.812 -2.788 RESID 117 (I): CB 37.275 37.275 39.906 -2.631 RESID 117 (I): H 9.534 9.534 8.562 0.972 RESID 118 (E): N 125.901 125.901 126.549 -0.648 RESID 118 (E): HA 5.016 5.016 4.806 0.210 RESID 118 (E): C 173.573 173.573 175.632 -2.059 RESID 118 (E): CA 52.809 52.809 55.154 -2.345 RESID 118 (E): CB 27.887 27.887 29.125 -1.238 RESID 118 (E): H 8.296 8.296 8.563 -0.267 RESID 119 (V): N 119.239 119.239 117.387 1.852 RESID 119 (V): HA 4.615 4.615 4.345 0.270 RESID 119 (V): C 172.108 172.108 174.465 -2.357 RESID 119 (V): CA 55.743 55.743 58.858 -3.115 RESID 119 (V): CB 32.959 32.959 35.530 -2.571 RESID 119 (V): H 8.979 8.979 8.676 0.303 RESID 120 (S): N 114.845 114.845 115.804 -0.959 RESID 120 (S): HA 4.383 4.383 4.945 -0.562 RESID 120 (S): C 173.572 173.572 175.848 -2.276 RESID 120 (S): CA 54.569 54.569 57.162 -2.593 RESID 120 (S): CB 61.278 61.278 65.536 -4.258 RESID 120 (S): H 8.171 8.171 8.697 -0.526 RESID 121 (E): N 124.493 124.493 122.717 1.776 RESID 121 (E): HA 4.033 4.033 4.043 -0.010 RESID 121 (E): C 171.865 171.865 176.813 -4.948 RESID 121 (E): CA 55.546 55.546 58.916 -3.370 RESID 121 (E): CB 26.688 26.688 29.451 -2.763 RESID 121 (E): H 8.474 8.474 9.015 -0.541 RESID 122 (D): N 114.875 114.875 117.974 -3.099 RESID 122 (D): HA 4.643 4.643 4.585 0.058 RESID 122 (D): C 172.956 172.956 176.014 -3.058 RESID 122 (D): CA 51.240 51.240 53.914 -2.674 RESID 122 (D): CB 38.661 38.661 40.797 -2.136 RESID 122 (D): H 7.755 7.755 8.135 -0.380 RESID 123 (M): N 122.256 122.256 120.071 2.185 RESID 123 (M): HA 3.990 3.990 4.321 -0.331 RESID 123 (M): C 172.097 172.097 174.837 -2.740 RESID 123 (M): CA 53.909 53.909 56.332 -2.423 RESID 123 (M): CB 31.724 31.724 33.715 -1.990 RESID 123 (M): H 7.401 7.401 7.385 0.016 RESID 124 (A): N 127.989 127.989 127.170 0.819 RESID 124 (A): HA 4.185 4.185 4.530 -0.345 RESID 124 (A): C 177.582 177.582 178.086 -0.504 RESID 124 (A): CA 49.111 49.111 51.309 -2.198 RESID 124 (A): CB 16.897 16.897 20.309 -3.412 RESID 124 (A): H 8.852 8.852 8.499 0.353 RESID 125 (L): N 124.744 124.744 122.412 2.332 RESID 125 (L): HA 3.810 3.810 4.090 -0.280 RESID 125 (L): C 175.807 175.807 178.412 -2.605 RESID 125 (L): CA 55.705 55.705 58.541 -2.836 RESID 125 (L): CB 37.002 37.002 41.484 -4.482 RESID 125 (L): H 8.624 8.624 8.947 -0.323 RESID 126 (T): N 107.639 107.639 111.062 -3.423 RESID 126 (T): HA 3.747 3.747 4.087 -0.340 RESID 126 (T): C 174.479 174.479 176.273 -1.794 RESID 126 (T): CA 62.482 62.482 65.874 -3.392 RESID 126 (T): CB 65.431 65.431 68.096 -2.665 RESID 126 (T): H 7.704 7.704 8.353 -0.649 RESID 127 (D): N 121.897 121.897 122.556 -0.659 RESID 127 (D): HA 4.600 4.600 4.504 0.096 RESID 127 (D): C 175.970 175.970 177.973 -2.003 RESID 127 (D): CA 54.281 54.281 56.929 -2.648 RESID 127 (D): CB 37.779 37.779 40.106 -2.327 RESID 127 (D): H 7.020 7.020 7.974 -0.954 RESID 128 (L): N 125.095 125.095 122.456 2.639 RESID 128 (L): HA 4.093 4.093 4.060 0.033 RESID 128 (L): C 175.625 175.625 178.231 -2.606 RESID 128 (L): CA 55.275 55.275 57.830 -2.554 RESID 128 (L): CB 37.801 37.801 41.904 -4.103 RESID 128 (L): H 7.775 7.775 8.114 -0.339 RESID 129 (I): N 119.087 119.087 118.692 0.395 RESID 129 (I): HA 3.171 3.171 3.686 -0.515 RESID 129 (I): C 174.699 174.699 177.569 -2.870 RESID 129 (I): CA 61.600 61.600 65.457 -3.857 RESID 129 (I): CB 33.160 33.160 37.375 -4.215 RESID 129 (I): H 8.506 8.506 7.929 0.577 RESID 130 (A): N 121.150 121.150 123.163 -2.013 RESID 130 (A): HA 4.229 4.229 4.063 0.166 RESID 130 (A): C 178.076 178.076 179.653 -1.577 RESID 130 (A): CA 52.675 52.675 55.247 -2.572 RESID 130 (A): CB 15.091 15.091 18.133 -3.042 RESID 130 (A): H 7.414 7.414 7.910 -0.496 RESID 131 (L): N 122.122 122.122 119.696 2.426 RESID 131 (L): HA 4.133 4.133 4.127 0.006 RESID 131 (L): C 175.953 175.953 178.440 -2.487 RESID 131 (L): CA 55.738 55.738 57.541 -1.803 RESID 131 (L): CB 39.175 39.175 41.928 -2.753 RESID 131 (L): H 7.411 7.411 7.691 -0.280 RESID 132 (L): N 118.373 118.373 118.865 -0.492 RESID 132 (L): HA 3.720 3.720 3.910 -0.190 RESID 132 (L): C 178.439 178.439 179.585 -1.146 RESID 132 (L): CA 54.750 54.750 57.790 -3.040 RESID 132 (L): CB 37.945 37.945 41.125 -3.180 RESID 132 (L): H 8.393 8.393 8.219 0.174 RESID 133 (Q): N 121.342 121.342 118.515 2.827 RESID 133 (Q): HA 4.671 4.671 4.227 0.444 RESID 133 (Q): C 174.767 174.767 178.395 -3.628 RESID 133 (Q): CA 55.942 55.942 58.912 -2.970 RESID 133 (Q): CB 26.894 26.894 28.551 -1.657 RESID 133 (Q): H 8.879 8.879 8.667 0.212 RESID 134 (A): N 121.096 121.096 121.211 -0.115 RESID 134 (A): HA 4.157 4.157 4.179 -0.022 RESID 134 (A): C 177.346 177.346 178.728 -1.382 RESID 134 (A): CA 52.093 52.093 54.147 -2.054 RESID 134 (A): CB 16.159 16.159 18.662 -2.503 RESID 134 (A): H 7.446 7.446 7.396 0.050 RESID 135 (D): N 114.176 114.176 118.122 -3.946 RESID 135 (D): HA 4.781 4.781 4.692 0.088 RESID 135 (D): C 175.627 175.627 177.882 -2.255 RESID 135 (D): CA 53.144 53.144 56.386 -3.242 RESID 135 (D): CB 40.130 40.130 42.141 -2.011 RESID 135 (D): H 8.422 8.422 8.529 -0.107 RESID 136 (C): N 114.632 114.632 116.673 -2.041 RESID 136 (C): HA 4.115 4.115 4.063 0.052 RESID 136 (C): C 171.829 171.829 175.645 -3.816 RESID 136 (C): CA 54.206 54.206 59.037 -4.831 RESID 136 (C): CB 26.851 26.851 27.674 -0.823 RESID 136 (C): H 7.675 7.675 7.622 0.053 RESID 137 (G): N 106.852 106.852 107.666 -0.814 RESID 137 (G): C 171.901 171.901 174.199 -2.298 RESID 137 (G): CA 43.718 43.718 45.800 -2.082 RESID 137 (G): H 7.829 7.829 7.705 0.124 RESID 138 (F): N 120.603 120.603 122.152 -1.549 RESID 138 (F): HA 4.484 4.484 4.861 -0.377 RESID 138 (F): C 171.363 171.363 174.383 -3.020 RESID 138 (F): CA 55.646 55.646 57.060 -1.414 RESID 138 (F): CB 38.335 38.335 39.541 -1.206 RESID 138 (F): H 7.339 7.339 7.911 -0.572 RESID 139 (D): N 133.493 133.493 128.245 5.248 RESID 139 (D): HA 4.649 4.649 4.621 0.028 RESID 139 (D): C 173.524 173.524 176.389 -2.865 RESID 139 (D): CA 49.009 49.009 51.445 -2.436 RESID 139 (D): CB 39.445 39.445 42.671 -3.226 RESID 139 (D): H 10.624 10.624 7.818 2.806 RESID 140 (K): N 124.540 124.540 125.313 -0.773 RESID 140 (K): HA 3.972 3.972 3.741 0.231 RESID 140 (K): C 174.182 174.182 177.058 -2.876 RESID 140 (K): CA 55.738 55.738 58.228 -2.490 RESID 140 (K): CB 29.829 29.829 31.143 -1.314 RESID 140 (K): H 8.858 8.858 8.411 0.447 RESID 141 (T): N 109.766 109.766 108.113 1.653 RESID 141 (T): HA 4.200 4.200 4.277 -0.077 RESID 141 (T): C 172.694 172.694 175.626 -2.932 RESID 141 (T): CA 60.690 60.690 63.908 -3.218 RESID 141 (T): CB 66.700 66.700 69.748 -3.048 RESID 141 (T): H 8.477 8.477 7.916 0.561 RESID 142 (K): N 118.834 118.834 119.739 -0.905 RESID 142 (K): HA 4.293 4.293 4.357 -0.064 RESID 142 (K): C 173.009 173.009 176.145 -3.136 RESID 142 (K): CA 53.557 53.557 56.858 -3.301 RESID 142 (K): CB 33.173 33.173 34.510 -1.337 RESID 142 (K): H 7.078 7.078 7.545 -0.467 RESID 143 (H): N 121.743 121.743 119.218 2.525 RESID 143 (H): HA 5.411 5.411 5.121 0.290 RESID 143 (H): C 170.614 170.614 173.034 -2.420 RESID 143 (H): CA 51.177 51.177 55.170 -3.993 RESID 143 (H): CB 33.980 33.980 34.228 -0.248 RESID 143 (H): H 8.044 8.044 8.297 -0.253 RESID 144 (D): N 118.538 118.538 119.743 -1.205 RESID 144 (D): HA 5.194 5.194 5.296 -0.102 RESID 144 (D): C 171.326 171.326 174.519 -3.193 RESID 144 (D): CA 50.729 50.729 52.774 -2.045 RESID 144 (D): CB 44.169 44.169 44.669 -0.500 RESID 144 (D): H 9.037 9.037 8.971 0.066 RESID 145 (L): N 123.222 123.222 123.458 -0.236 RESID 145 (L): HA 5.195 5.195 5.002 0.193 RESID 145 (L): C 172.097 172.097 175.245 -3.148 RESID 145 (L): CA 50.489 50.489 54.065 -3.576 RESID 145 (L): CB 42.073 42.073 44.675 -2.602 RESID 145 (L): H 9.211 9.211 8.982 0.229 RESID 146 (Y): N 124.523 124.523 122.775 1.748 RESID 146 (Y): HA 5.125 5.125 5.593 -0.468 RESID 146 (Y): C 172.960 172.960 174.443 -1.483 RESID 146 (Y): CA 54.224 54.224 56.252 -2.028 RESID 146 (Y): CB 39.521 39.521 42.190 -2.669 RESID 146 (Y): H 9.729 9.729 9.286 0.443 RESID 147 (Y): N 120.278 120.278 123.053 -2.775 RESID 147 (Y): HA 4.981 4.981 4.959 0.022 RESID 147 (Y): C 172.603 172.603 175.058 -2.455 RESID 147 (Y): CA 53.023 53.023 56.231 -3.208 RESID 147 (Y): CB 37.861 37.861 42.418 -4.557 RESID 147 (Y): H 8.847 8.847 9.327 -0.480 RESID 148 (N): N 127.571 127.571 127.650 -0.079 RESID 148 (N): HA 3.931 3.931 4.058 -0.127 RESID 148 (N): C 171.666 171.666 174.925 -3.259 RESID 148 (N): CA 52.146 52.146 53.630 -1.484 RESID 148 (N): CB 33.744 33.744 37.765 -4.021 RESID 148 (N): H 9.240 9.240 9.181 0.059 RESID 149 (M): N 114.800 114.800 109.918 4.882 RESID 149 (M): HA 4.332 4.332 4.085 0.247 RESID 149 (M): C 172.569 172.569 175.181 -2.612 RESID 149 (M): CA 53.375 53.375 57.185 -3.810 RESID 149 (M): CB 29.579 29.579 31.195 -1.616 RESID 149 (M): H 8.435 8.435 8.416 0.019 RESID 150 (D): N 120.771 120.771 119.393 1.378 RESID 150 (D): HA 4.901 4.901 5.036 -0.135 RESID 150 (D): C 171.523 171.523 174.358 -2.835 RESID 150 (D): CA 50.774 50.774 52.358 -1.584 RESID 150 (D): CB 40.618 40.618 44.313 -3.695 RESID 150 (D): H 8.049 8.049 7.853 0.196 RESID 151 (I): N 122.426 122.426 121.273 1.153 RESID 151 (I): HA 3.432 3.432 3.768 -0.336 RESID 151 (I): C 173.911 173.911 175.440 -1.529 RESID 151 (I): CA 58.923 58.923 61.225 -2.302 RESID 151 (I): CB 36.323 36.323 38.117 -1.794 RESID 151 (I): H 8.167 8.167 8.252 -0.085 RESID 152 (L): N 130.060 130.060 128.651 1.409 RESID 152 (L): HA 4.347 4.347 4.419 -0.072 RESID 152 (L): C 171.941 171.941 175.418 -3.477 RESID 152 (L): CA 50.434 50.434 53.614 -3.180 RESID 152 (L): CB 39.131 39.131 41.720 -2.589 RESID 152 (L): H 8.879 8.879 8.373 0.506 RESID 153 (D): N 123.724 123.724 124.490 -0.766 RESID 153 (D): HA 4.401 4.401 4.517 -0.116 RESID 153 (D): C 173.776 173.776 177.237 -3.461 RESID 153 (D): CA 51.498 51.498 54.071 -2.573 RESID 153 (D): CB 39.232 39.232 42.231 -2.999 RESID 153 (D): H 8.263 8.263 8.199 0.064 RESID 154 (S): N 118.520 118.520 121.926 -3.406 RESID 154 (S): HA 3.946 3.946 4.344 -0.398 RESID 154 (S): C 171.147 171.147 174.701 -3.554 RESID 154 (S): CA 57.414 57.414 59.971 -2.557 RESID 154 (S): CB 60.625 60.625 62.900 -2.275 RESID 154 (S): H 8.148 8.148 8.783 -0.635 RESID 155 (N): N 117.858 117.858 117.793 0.065 RESID 155 (N): HA 4.669 4.669 4.755 -0.086 RESID 155 (N): C 173.214 173.214 175.111 -1.897 RESID 155 (N): CA 50.617 50.617 53.291 -2.674 RESID 155 (N): CB 36.386 36.386 39.268 -2.882 RESID 155 (N): H 8.447 8.447 8.185 0.262 RESID 156 (R): N 120.412 120.412 121.374 -0.962 RESID 156 (R): HA 4.275 4.275 4.191 0.084 RESID 156 (R): C 173.254 173.254 176.113 -2.859 RESID 156 (R): CA 54.165 54.165 57.176 -3.011 RESID 156 (R): CB 28.513 28.513 30.214 -1.701 RESID 156 (R): H 7.573 7.573 7.507 0.066 RESID 157 (T): N 111.331 111.331 112.906 -1.575 RESID 157 (T): HA 4.299 4.299 4.431 -0.132 RESID 157 (T): C 171.802 171.802 174.348 -2.546 RESID 157 (T): CA 58.545 58.545 60.764 -2.219 RESID 157 (T): CB 66.406 66.406 68.455 -2.049 RESID 157 (T): H 8.074 8.074 8.352 -0.278 RESID 158 (Q): N 121.132 121.132 121.581 -0.449 RESID 158 (Q): HA 4.300 4.300 4.649 -0.349 RESID 158 (Q): C 171.791 171.791 175.272 -3.481 RESID 158 (Q): CA 54.040 54.040 55.451 -1.411 RESID 158 (Q): CB 28.518 28.518 30.930 -2.412 RESID 158 (Q): H 7.212 7.212 7.643 -0.431 RESID 159 (S): N 116.035 116.035 114.073 1.962 RESID 159 (S): HA 4.914 4.914 5.195 -0.281 RESID 159 (S): C 172.686 172.686 176.186 -3.500 RESID 159 (S): CA 53.828 53.828 56.352 -2.525 RESID 159 (S): CB 63.291 63.291 65.877 -2.587 RESID 159 (S): H 8.675 8.675 9.076 -0.401 RESID 160 (L): N 117.232 117.232 121.313 -4.081 RESID 160 (L): HA 3.750 3.750 3.914 -0.164 RESID 160 (L): C 176.536 176.536 178.727 -2.191 RESID 160 (L): CA 55.384 55.384 57.766 -2.382 RESID 160 (L): CB 36.695 36.695 41.257 -4.562 RESID 160 (L): H 8.165 8.165 8.755 -0.590 RESID 161 (K): N 117.371 117.371 119.800 -2.429 RESID 161 (K): HA 3.996 3.996 3.977 0.019 RESID 161 (K): C 177.885 177.885 178.452 -0.567 RESID 161 (K): CA 56.215 56.215 58.788 -2.573 RESID 161 (K): CB 30.046 30.046 31.966 -1.920 RESID 161 (K): H 8.279 8.279 8.366 -0.087 RESID 162 (E): N 121.556 121.556 118.641 2.915 RESID 162 (E): HA 3.888 3.888 4.126 -0.238 RESID 162 (E): C 175.783 175.783 178.210 -2.427 RESID 162 (E): CA 56.189 56.189 58.416 -2.227 RESID 162 (E): CB 27.097 27.097 29.440 -2.343 RESID 162 (E): H 7.785 7.785 7.599 0.186 RESID 163 (L): N 118.309 118.309 116.063 2.246 RESID 163 (L): HA 4.077 4.077 4.365 -0.288 RESID 163 (L): C 174.035 174.035 177.565 -3.530 RESID 163 (L): CA 52.855 52.855 55.056 -2.201 RESID 163 (L): CB 39.739 39.739 42.134 -2.395 RESID 163 (L): H 7.761 7.761 7.246 0.515 RESID 164 (G): N 105.113 105.113 105.827 -0.714 RESID 164 (G): C 171.419 171.419 174.209 -2.790 RESID 164 (G): CA 42.400 42.400 44.979 -2.579 RESID 164 (G): H 7.541 7.541 7.460 0.081 RESID 165 (L): N 119.694 119.694 120.650 -0.956 RESID 165 (L): HA 4.099 4.099 4.102 -0.003 RESID 165 (L): C 173.046 173.046 176.120 -3.074 RESID 165 (L): CA 53.143 53.143 55.282 -2.139 RESID 165 (L): CB 39.851 39.851 42.776 -2.925 RESID 165 (L): H 7.092 7.092 7.323 -0.231 RESID 166 (K): N 120.238 120.238 117.239 2.999 RESID 166 (K): HA 4.479 4.479 4.571 -0.092 RESID 166 (K): C 172.130 172.130 176.453 -4.323 RESID 166 (K): CA 51.673 51.673 54.945 -3.272 RESID 166 (K): CB 32.767 32.767 33.934 -1.167 RESID 166 (K): H 8.762 8.762 7.865 0.897 RESID 167 (T): N 112.584 112.584 112.949 -0.365 RESID 167 (T): HA 4.099 4.099 4.361 -0.262 RESID 167 (T): C 171.075 171.075 174.088 -3.013 RESID 167 (T): CA 61.596 61.596 64.156 -2.560 RESID 167 (T): CB 66.846 66.846 68.735 -1.889 RESID 167 (T): H 8.193 8.193 8.607 -0.414 RESID 168 (D): N 120.502 120.502 118.301 2.201 RESID 168 (D): HA 4.449 4.449 4.750 -0.301 RESID 168 (D): C 172.811 172.811 174.804 -1.993 RESID 168 (D): CA 53.643 53.643 54.067 -0.424 RESID 168 (D): CB 36.760 36.760 40.637 -3.877 RESID 168 (D): H 8.875 8.875 8.283 0.592 RESID 169 (D): N 121.364 121.364 119.897 1.467 RESID 169 (D): HA 4.816 4.816 4.936 -0.120 RESID 169 (D): C 171.282 171.282 174.375 -3.093 RESID 169 (D): CA 52.436 52.436 53.428 -0.992 RESID 169 (D): CB 40.506 40.506 43.986 -3.481 RESID 169 (D): H 7.871 7.871 7.662 0.209 RESID 170 (L): N 121.018 121.018 121.478 -0.460 RESID 170 (L): HA 5.205 5.205 5.159 0.046 RESID 170 (L): C 173.496 173.496 175.051 -1.555 RESID 170 (L): CA 50.766 50.766 53.807 -3.041 RESID 170 (L): CB 42.906 42.906 45.072 -2.166 RESID 170 (L): H 8.097 8.097 8.526 -0.429 RESID 171 (L): N 124.862 124.862 124.341 0.521 RESID 171 (L): HA 5.173 5.173 5.059 0.114 RESID 171 (L): C 172.309 172.309 175.366 -3.057 RESID 171 (L): CA 50.683 50.683 52.931 -2.248 RESID 171 (L): CB 42.003 42.003 44.532 -2.529 RESID 171 (L): H 8.832 8.832 8.873 -0.041 RESID 172 (L): N 120.993 120.993 122.261 -1.268 RESID 172 (L): HA 5.442 5.442 5.336 0.106 RESID 172 (L): C 173.470 173.470 176.002 -2.532 RESID 172 (L): CA 50.643 50.643 53.398 -2.755 RESID 172 (L): CB 42.887 42.887 45.218 -2.331 RESID 172 (L): H 8.749 8.749 8.960 -0.211 RESID 173 (I): N 122.853 122.853 121.916 0.937 RESID 173 (I): HA 4.767 4.767 4.807 -0.040 RESID 173 (I): C 172.167 172.167 175.179 -3.012 RESID 173 (I): CA 58.772 58.772 59.176 -0.404 RESID 173 (I): CB 37.255 37.255 37.298 -0.043 RESID 173 (I): H 8.995 8.995 8.851 0.144 RESID 174 (R): N 123.857 123.857 127.424 -3.567 RESID 174 (R): HA 4.677 4.677 4.771 -0.094 RESID 174 (R): C 172.976 172.976 175.244 -2.268 RESID 174 (R): CA 51.432 51.432 53.924 -2.492 RESID 174 (R): CB 32.071 32.071 34.634 -2.563 RESID 174 (R): H 8.719 8.719 9.328 -0.609 RESID 175 (G): N 107.316 107.316 107.211 0.105 RESID 175 (G): C 171.907 171.907 174.358 -2.451 RESID 175 (G): CA 42.856 42.856 44.395 -1.539 RESID 175 (G): H 8.819 8.819 8.419 0.400 RESID 176 (K): N 123.236 123.236 122.876 0.360 RESID 176 (K): HA 4.186 4.186 4.235 -0.049 RESID 176 (K): C 174.264 174.264 177.575 -3.311 RESID 176 (K): CA 54.457 54.457 57.149 -2.692 RESID 176 (K): CB 30.881 30.881 32.825 -1.944 RESID 176 (K): H 7.892 7.892 8.456 -0.564 RESID 177 (I): N 123.107 123.107 120.629 2.478 RESID 177 (I): HA 4.125 4.125 4.141 -0.016 RESID 177 (I): C 173.624 173.624 175.181 -1.557 RESID 177 (I): CA 58.457 58.457 61.923 -3.466 RESID 177 (I): CB 35.974 35.974 38.242 -2.268 RESID 177 (I): H 8.336 8.336 7.735 0.601 RESID 178 (S): N 119.794 119.794 121.518 -1.724 RESID 178 (S): HA 4.412 4.412 4.626 -0.214 RESID 178 (S): C 171.390 171.390 173.859 -2.469 RESID 178 (S): CA 55.133 55.133 57.417 -2.284 RESID 178 (S): CB 61.209 61.209 65.395 -4.186 RESID 178 (S): H 8.321 8.321 8.187 0.134 RESID 179 (N): N 121.785 121.785 119.355 2.430 RESID 179 (N): HA 4.739 4.739 4.539 0.200 RESID 179 (N): C 171.591 171.591 174.862 -3.271 RESID 179 (N): CA 50.627 50.627 53.566 -2.939 RESID 179 (N): CB 36.475 36.475 37.496 -1.021 RESID 179 (N): H 8.434 8.434 8.708 -0.274 N HA C CA CB H RESID 97 (E): 0.265 -0.036 -3.099 -2.909 -2.762 -0.140 RESID 98 (G): 2.565 ----- -3.597 -3.139 ----- -0.214 RESID 99 (R): -1.202 0.400 -1.888 -4.505 -1.440 0.074 RESID 100 (H): 1.875 -0.206 -3.804 -2.361 -4.597 0.240 RESID 101 (M): -0.687 -0.288 -3.929 -2.365 -3.179 -0.028 RESID 102 (D): -1.163 0.213 -2.001 -3.052 -1.976 -0.124 RESID 103 (L): -3.103 0.382 -3.329 -2.588 -0.066 0.049 RESID 104 (T): -3.208 0.094 -4.115 -3.135 -2.005 -0.042 RESID 105 (I): -0.867 0.338 -2.616 -3.055 -2.305 0.641 RESID 106 (S): 0.303 -0.014 -2.229 -3.697 -3.981 -0.146 RESID 107 (N): -0.985 0.131 -2.733 -3.153 -2.815 -0.130 RESID 108 (E): -1.366 -0.112 -2.348 -3.132 -2.074 0.355 RESID 109 (L): -1.121 0.074 -1.817 -2.517 -4.485 0.601 RESID 110 (T): -1.214 -0.056 -2.162 -3.509 -2.957 -0.281 RESID 111 (G): -0.342 ----- -3.402 -2.200 ----- 0.018 RESID 112 (E): -0.940 -0.297 -3.696 -2.883 -1.278 -0.392 RESID 113 (I): 0.532 0.280 -4.075 -2.024 -0.970 -0.283 RESID 114 (Y): 1.575 0.010 -4.876 -2.826 -1.856 0.256 RESID 115 (G): 1.924 ----- -3.486 -3.161 ----- -0.281 RESID 116 (P): ----- 0.131 -2.320 -3.386 -0.104 ----- RESID 117 (I): 2.000 -0.212 -3.906 -2.788 -2.631 0.972 RESID 118 (E): -0.648 0.210 -2.059 -2.345 -1.238 -0.267 RESID 119 (V): 1.852 0.270 -2.357 -3.115 -2.571 0.303 RESID 120 (S): -0.959 -0.562 -2.276 -2.593 -4.258 -0.526 RESID 121 (E): 1.776 -0.010 -4.948 -3.370 -2.763 -0.541 RESID 122 (D): -3.099 0.058 -3.058 -2.674 -2.136 -0.380 RESID 123 (M): 2.185 -0.331 -2.740 -2.423 -1.990 0.016 RESID 124 (A): 0.819 -0.345 -0.504 -2.198 -3.412 0.353 RESID 125 (L): 2.332 -0.280 -2.605 -2.836 -4.482 -0.323 RESID 126 (T): -3.423 -0.340 -1.794 -3.392 -2.665 -0.649 RESID 127 (D): -0.659 0.096 -2.003 -2.648 -2.327 -0.954 RESID 128 (L): 2.639 0.033 -2.606 -2.554 -4.103 -0.339 RESID 129 (I): 0.395 -0.515 -2.870 -3.857 -4.215 0.577 RESID 130 (A): -2.013 0.166 -1.577 -2.572 -3.042 -0.496 RESID 131 (L): 2.426 0.006 -2.487 -1.803 -2.753 -0.280 RESID 132 (L): -0.492 -0.190 -1.146 -3.040 -3.180 0.174 RESID 133 (Q): 2.827 0.444 -3.628 -2.970 -1.657 0.212 RESID 134 (A): -0.115 -0.022 -1.382 -2.054 -2.503 0.050 RESID 135 (D): -3.946 0.088 -2.255 -3.242 -2.011 -0.107 RESID 136 (C): -2.041 0.052 -3.816 -4.831 -0.823 0.053 RESID 137 (G): -0.814 ----- -2.298 -2.082 ----- 0.124 RESID 138 (F): -1.549 -0.377 -3.020 -1.414 -1.206 -0.572 RESID 139 (D): 5.248 0.028 -2.865 -2.436 -3.226 2.806 RESID 140 (K): -0.773 0.231 -2.876 -2.490 -1.314 0.447 RESID 141 (T): 1.653 -0.077 -2.932 -3.218 -3.048 0.561 RESID 142 (K): -0.905 -0.064 -3.136 -3.301 -1.337 -0.467 RESID 143 (H): 2.525 0.290 -2.420 -3.993 -0.248 -0.253 RESID 144 (D): -1.205 -0.102 -3.193 -2.045 -0.500 0.066 RESID 145 (L): -0.236 0.193 -3.148 -3.576 -2.602 0.229 RESID 146 (Y): 1.748 -0.468 -1.483 -2.028 -2.669 0.443 RESID 147 (Y): -2.775 0.022 -2.455 -3.208 -4.557 -0.480 RESID 148 (N): -0.079 -0.127 -3.259 -1.484 -4.021 0.059 RESID 149 (M): 4.882 0.247 -2.612 -3.810 -1.616 0.019 RESID 150 (D): 1.378 -0.135 -2.835 -1.584 -3.695 0.196 RESID 151 (I): 1.153 -0.336 -1.529 -2.302 -1.794 -0.085 RESID 152 (L): 1.409 -0.072 -3.477 -3.180 -2.589 0.506 RESID 153 (D): -0.766 -0.116 -3.461 -2.573 -2.999 0.064 RESID 154 (S): -3.406 -0.398 -3.554 -2.557 -2.275 -0.635 RESID 155 (N): 0.065 -0.086 -1.897 -2.674 -2.882 0.262 RESID 156 (R): -0.962 0.084 -2.859 -3.011 -1.701 0.066 RESID 157 (T): -1.575 -0.132 -2.546 -2.219 -2.049 -0.278 RESID 158 (Q): -0.449 -0.349 -3.481 -1.411 -2.412 -0.431 RESID 159 (S): 1.962 -0.281 -3.500 -2.525 -2.587 -0.401 RESID 160 (L): -4.081 -0.164 -2.191 -2.382 -4.562 -0.590 RESID 161 (K): -2.429 0.019 -0.567 -2.573 -1.920 -0.087 RESID 162 (E): 2.915 -0.238 -2.427 -2.227 -2.343 0.186 RESID 163 (L): 2.246 -0.288 -3.530 -2.201 -2.395 0.515 RESID 164 (G): -0.714 ----- -2.790 -2.579 ----- 0.081 RESID 165 (L): -0.956 -0.003 -3.074 -2.139 -2.925 -0.231 RESID 166 (K): 2.999 -0.092 -4.323 -3.272 -1.167 0.897 RESID 167 (T): -0.365 -0.262 -3.013 -2.560 -1.889 -0.414 RESID 168 (D): 2.201 -0.301 -1.993 -0.424 -3.877 0.592 RESID 169 (D): 1.467 -0.120 -3.093 -0.992 -3.481 0.209 RESID 170 (L): -0.460 0.046 -1.555 -3.041 -2.166 -0.429 RESID 171 (L): 0.521 0.114 -3.057 -2.248 -2.529 -0.041 RESID 172 (L): -1.268 0.106 -2.532 -2.755 -2.331 -0.211 RESID 173 (I): 0.937 -0.040 -3.012 -0.404 -0.043 0.144 RESID 174 (R): -3.567 -0.094 -2.268 -2.492 -2.563 -0.609 RESID 175 (G): 0.105 ----- -2.451 -1.539 ----- 0.400 RESID 176 (K): 0.360 -0.049 -3.311 -2.692 -1.944 -0.564 RESID 177 (I): 2.478 -0.016 -1.557 -3.466 -2.268 0.601 RESID 178 (S): -1.724 -0.214 -2.469 -2.284 -4.186 0.134 RESID 179 (N): 2.430 0.200 -3.271 -2.939 -1.021 -0.274 DATA CS_STAT_INFO N RMS: 1.990 ppm Count: 83 Average Difference: -0.024 +/- 2.002 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 90 Average Difference: 0.041 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 2.885 ppm Count: 84 Average Difference: 2.759 +/- 0.848 ppm DATA CS_STAT_INFO CA RMS: 2.762 ppm Count: 84 Average Difference: 2.659 +/- 0.753 ppm DATA CS_STAT_INFO CB RMS: 2.688 ppm Count: 78 Average Difference: 2.450 +/- 1.113 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 83 Average Difference: -0.001 +/- 0.498 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 123.345 0.024 RESID 96 (I): HA 4.028 4.028 4.326 -0.298 RESID 96 (I): C 173.090 173.090 175.132 -2.042 RESID 96 (I): CA 58.179 58.179 60.946 -2.767 RESID 96 (I): CB 35.986 35.986 39.361 -3.375 RESID 96 (I): H 7.966 7.966 8.031 -0.065 RESID 97 (E): N 125.407 125.407 124.303 1.104 RESID 97 (E): HA 4.223 4.223 4.531 -0.308 RESID 97 (E): C 173.962 173.962 176.660 -2.698 RESID 97 (E): CA 53.771 53.771 54.969 -1.198 RESID 97 (E): CB 27.694 27.694 32.307 -4.613 RESID 97 (E): H 8.445 8.445 8.483 -0.038 RESID 98 (G): N 110.529 110.529 107.771 2.758 RESID 98 (G): C 171.069 171.069 174.673 -3.604 RESID 98 (G): CA 42.322 42.322 45.404 -3.082 RESID 98 (G): H 8.333 8.333 8.946 -0.613 RESID 99 (R): N 120.647 120.647 119.260 1.387 RESID 99 (R): HA 4.193 4.193 4.801 -0.608 RESID 99 (R): C 173.490 173.490 175.556 -2.066 RESID 99 (R): CA 53.749 53.749 53.473 0.276 RESID 99 (R): CB 27.949 27.949 32.812 -4.863 RESID 99 (R): H 8.388 8.388 8.591 -0.203 RESID 100 (H): N 120.797 120.797 120.124 0.673 RESID 100 (H): HA 5.215 5.215 5.098 0.117 RESID 100 (H): C 170.919 170.919 175.422 -4.503 RESID 100 (H): CA 51.853 51.853 55.580 -3.727 RESID 100 (H): CB 28.876 28.876 31.040 -2.164 RESID 100 (H): H 8.427 8.427 8.547 -0.120 RESID 101 (M): N 118.999 118.999 120.803 -1.804 RESID 101 (M): HA 4.600 4.600 4.845 -0.245 RESID 101 (M): C 170.000 170.000 173.969 -3.969 RESID 101 (M): CA 51.785 51.785 54.128 -2.343 RESID 101 (M): CB 33.540 33.540 36.878 -3.338 RESID 101 (M): H 9.123 9.123 9.069 0.054 RESID 102 (D): N 122.054 122.054 123.147 -1.093 RESID 102 (D): HA 5.491 5.491 5.244 0.247 RESID 102 (D): C 173.413 173.413 175.502 -2.089 RESID 102 (D): CA 50.320 50.320 53.415 -3.095 RESID 102 (D): CB 39.722 39.722 41.492 -1.770 RESID 102 (D): H 8.469 8.469 8.568 -0.099 RESID 103 (L): N 122.521 122.521 125.544 -3.023 RESID 103 (L): HA 5.046 5.046 4.642 0.404 RESID 103 (L): C 173.374 173.374 176.475 -3.101 RESID 103 (L): CA 50.607 50.607 53.382 -2.775 RESID 103 (L): CB 43.482 43.482 43.489 -0.007 RESID 103 (L): H 8.906 8.906 8.930 -0.024 RESID 104 (T): N 118.388 118.388 121.139 -2.751 RESID 104 (T): HA 4.742 4.742 4.700 0.042 RESID 104 (T): C 169.447 169.447 173.374 -3.927 RESID 104 (T): CA 59.633 59.633 62.286 -2.653 RESID 104 (T): CB 67.582 67.582 69.992 -2.410 RESID 104 (T): H 8.252 8.252 8.222 0.030 RESID 105 (I): N 125.507 125.507 126.090 -0.583 RESID 105 (I): HA 5.101 5.101 4.693 0.408 RESID 105 (I): C 172.181 172.181 174.723 -2.542 RESID 105 (I): CA 55.943 55.943 58.839 -2.896 RESID 105 (I): CB 37.062 37.062 39.043 -1.981 RESID 105 (I): H 8.899 8.899 8.483 0.416 RESID 106 (S): N 121.089 121.089 120.426 0.663 RESID 106 (S): HA 5.069 5.069 5.033 0.036 RESID 106 (S): C 170.721 170.721 172.901 -2.180 RESID 106 (S): CA 52.959 52.959 56.577 -3.618 RESID 106 (S): CB 61.679 61.679 65.325 -3.646 RESID 106 (S): H 9.002 9.002 9.230 -0.228 RESID 107 (N): N 125.868 125.868 126.522 -0.654 RESID 107 (N): HA 4.979 4.979 4.882 0.097 RESID 107 (N): C 172.989 172.989 175.691 -2.702 RESID 107 (N): CA 49.736 49.736 53.065 -3.329 RESID 107 (N): CB 36.444 36.444 39.115 -2.671 RESID 107 (N): H 8.925 8.925 9.119 -0.194 RESID 108 (E): N 125.394 125.394 126.342 -0.948 RESID 108 (E): HA 4.056 4.056 4.141 -0.085 RESID 108 (E): C 175.116 175.116 177.302 -2.186 RESID 108 (E): CA 55.648 55.648 58.539 -2.891 RESID 108 (E): CB 27.700 27.700 29.827 -2.127 RESID 108 (E): H 8.812 8.812 8.507 0.305 RESID 109 (L): N 118.962 118.962 118.282 0.680 RESID 109 (L): HA 4.237 4.237 4.280 -0.043 RESID 109 (L): C 176.749 176.749 178.662 -1.913 RESID 109 (L): CA 54.582 54.582 57.187 -2.605 RESID 109 (L): CB 37.973 37.973 42.623 -4.650 RESID 109 (L): H 8.451 8.451 7.774 0.677 RESID 110 (T): N 106.273 106.273 108.672 -2.399 RESID 110 (T): HA 4.347 4.347 4.406 -0.059 RESID 110 (T): C 173.847 173.847 176.164 -2.317 RESID 110 (T): CA 58.381 58.381 61.906 -3.525 RESID 110 (T): CB 67.866 67.866 71.137 -3.271 RESID 110 (T): H 7.277 7.277 7.819 -0.542 RESID 111 (G): N 111.840 111.840 111.298 0.542 RESID 111 (G): C 171.299 171.299 174.518 -3.219 RESID 111 (G): CA 42.965 42.965 45.183 -2.218 RESID 111 (G): H 8.277 8.277 8.254 0.023 RESID 112 (E): N 119.781 119.781 121.051 -1.270 RESID 112 (E): HA 4.164 4.164 4.427 -0.263 RESID 112 (E): C 171.995 171.995 175.694 -3.699 RESID 112 (E): CA 53.639 53.639 56.233 -2.595 RESID 112 (E): CB 29.521 29.521 30.500 -0.979 RESID 112 (E): H 7.529 7.529 7.896 -0.367 RESID 113 (I): N 122.444 122.444 121.721 0.723 RESID 113 (I): HA 4.703 4.703 4.395 0.308 RESID 113 (I): C 172.266 172.266 175.988 -3.722 RESID 113 (I): CA 56.970 56.970 59.132 -2.162 RESID 113 (I): CB 37.026 37.026 37.895 -0.869 RESID 113 (I): H 8.171 8.171 8.334 -0.163 RESID 114 (Y): N 128.112 128.112 127.377 0.735 RESID 114 (Y): HA 4.770 4.770 4.688 0.082 RESID 114 (Y): C 171.658 171.658 176.522 -4.864 RESID 114 (Y): CA 53.773 53.773 57.778 -4.005 RESID 114 (Y): CB 38.812 38.812 40.987 -2.175 RESID 114 (Y): H 9.437 9.437 9.009 0.428 RESID 115 (G): N 110.310 110.310 108.666 1.644 RESID 115 (G): C 168.928 168.928 172.610 -3.682 RESID 115 (G): CA 40.748 40.748 43.918 -3.170 RESID 115 (G): H 8.382 8.382 8.733 -0.351 RESID 116 (P): HA 4.636 4.636 4.515 0.121 RESID 116 (P): C 173.928 173.928 176.236 -2.308 RESID 116 (P): CA 59.684 59.684 62.708 -3.023 RESID 116 (P): CB 31.606 31.606 31.829 -0.223 RESID 117 (I): N 123.634 123.634 121.003 2.631 RESID 117 (I): HA 4.341 4.341 4.596 -0.255 RESID 117 (I): C 171.195 171.195 174.837 -3.642 RESID 117 (I): CA 57.024 57.024 59.554 -2.530 RESID 117 (I): CB 37.275 37.275 40.165 -2.890 RESID 117 (I): H 9.534 9.534 8.697 0.837 RESID 118 (E): N 125.901 125.901 126.306 -0.405 RESID 118 (E): HA 5.016 5.016 4.797 0.219 RESID 118 (E): C 173.573 173.573 175.690 -2.117 RESID 118 (E): CA 52.809 52.809 55.115 -2.306 RESID 118 (E): CB 27.887 27.887 28.885 -0.998 RESID 118 (E): H 8.296 8.296 8.526 -0.230 RESID 119 (V): N 119.239 119.239 117.332 1.907 RESID 119 (V): HA 4.615 4.615 4.445 0.170 RESID 119 (V): C 172.108 172.108 174.677 -2.569 RESID 119 (V): CA 55.743 55.743 58.938 -3.195 RESID 119 (V): CB 32.959 32.959 35.542 -2.583 RESID 119 (V): H 8.979 8.979 8.677 0.302 RESID 120 (S): N 114.845 114.845 115.335 -0.490 RESID 120 (S): HA 4.383 4.383 5.213 -0.830 RESID 120 (S): C 173.572 173.572 176.334 -2.762 RESID 120 (S): CA 54.569 54.569 57.156 -2.587 RESID 120 (S): CB 61.278 61.278 66.034 -4.755 RESID 120 (S): H 8.171 8.171 8.800 -0.629 RESID 121 (E): N 124.493 124.493 122.897 1.596 RESID 121 (E): HA 4.033 4.033 4.016 0.017 RESID 121 (E): C 171.865 171.865 176.847 -4.982 RESID 121 (E): CA 55.546 55.546 59.627 -4.081 RESID 121 (E): CB 26.688 26.688 29.615 -2.927 RESID 121 (E): H 8.474 8.474 8.376 0.098 RESID 122 (D): N 114.875 114.875 116.421 -1.546 RESID 122 (D): HA 4.643 4.643 4.562 0.081 RESID 122 (D): C 172.956 172.956 176.259 -3.303 RESID 122 (D): CA 51.240 51.240 53.596 -2.357 RESID 122 (D): CB 38.661 38.661 40.451 -1.790 RESID 122 (D): H 7.755 7.755 8.375 -0.620 RESID 123 (M): N 122.256 122.256 120.972 1.284 RESID 123 (M): HA 3.990 3.990 4.292 -0.302 RESID 123 (M): C 172.097 172.097 174.632 -2.535 RESID 123 (M): CA 53.909 53.909 55.968 -2.059 RESID 123 (M): CB 31.724 31.724 33.640 -1.916 RESID 123 (M): H 7.401 7.401 7.488 -0.087 RESID 124 (A): N 127.989 127.989 127.243 0.746 RESID 124 (A): HA 4.185 4.185 4.574 -0.389 RESID 124 (A): C 177.582 177.582 178.122 -0.540 RESID 124 (A): CA 49.111 49.111 51.230 -2.119 RESID 124 (A): CB 16.897 16.897 20.329 -3.432 RESID 124 (A): H 8.852 8.852 8.494 0.358 RESID 125 (L): N 124.744 124.744 122.710 2.034 RESID 125 (L): HA 3.810 3.810 4.074 -0.264 RESID 125 (L): C 175.807 175.807 178.355 -2.548 RESID 125 (L): CA 55.705 55.705 58.571 -2.866 RESID 125 (L): CB 37.002 37.002 41.554 -4.553 RESID 125 (L): H 8.624 8.624 8.905 -0.281 RESID 126 (T): N 107.639 107.639 110.442 -2.803 RESID 126 (T): HA 3.747 3.747 4.062 -0.315 RESID 126 (T): C 174.479 174.479 176.319 -1.840 RESID 126 (T): CA 62.482 62.482 65.826 -3.344 RESID 126 (T): CB 65.431 65.431 68.105 -2.674 RESID 126 (T): H 7.704 7.704 8.553 -0.849 RESID 127 (D): N 121.897 121.897 122.578 -0.681 RESID 127 (D): HA 4.600 4.600 4.496 0.104 RESID 127 (D): C 175.970 175.970 177.981 -2.011 RESID 127 (D): CA 54.281 54.281 56.894 -2.613 RESID 127 (D): CB 37.779 37.779 40.100 -2.321 RESID 127 (D): H 7.020 7.020 7.953 -0.933 RESID 128 (L): N 125.095 125.095 122.487 2.608 RESID 128 (L): HA 4.093 4.093 4.037 0.056 RESID 128 (L): C 175.625 175.625 178.160 -2.535 RESID 128 (L): CA 55.275 55.275 57.874 -2.599 RESID 128 (L): CB 37.801 37.801 41.832 -4.031 RESID 128 (L): H 7.775 7.775 8.159 -0.384 RESID 129 (I): N 119.087 119.087 118.452 0.635 RESID 129 (I): HA 3.171 3.171 3.596 -0.425 RESID 129 (I): C 174.699 174.699 177.572 -2.873 RESID 129 (I): CA 61.600 61.600 65.321 -3.721 RESID 129 (I): CB 33.160 33.160 37.303 -4.143 RESID 129 (I): H 8.506 8.506 7.824 0.682 RESID 130 (A): N 121.150 121.150 123.294 -2.144 RESID 130 (A): HA 4.229 4.229 3.982 0.247 RESID 130 (A): C 178.076 178.076 179.412 -1.336 RESID 130 (A): CA 52.675 52.675 55.264 -2.589 RESID 130 (A): CB 15.091 15.091 18.307 -3.216 RESID 130 (A): H 7.414 7.414 7.909 -0.495 RESID 131 (L): N 122.122 122.122 119.840 2.282 RESID 131 (L): HA 4.133 4.133 4.012 0.121 RESID 131 (L): C 175.953 175.953 178.501 -2.548 RESID 131 (L): CA 55.738 55.738 57.897 -2.159 RESID 131 (L): CB 39.175 39.175 42.169 -2.994 RESID 131 (L): H 7.411 7.411 7.908 -0.497 RESID 132 (L): N 118.373 118.373 118.732 -0.359 RESID 132 (L): HA 3.720 3.720 3.857 -0.137 RESID 132 (L): C 178.439 178.439 179.515 -1.076 RESID 132 (L): CA 54.750 54.750 57.729 -2.979 RESID 132 (L): CB 37.945 37.945 41.295 -3.350 RESID 132 (L): H 8.393 8.393 8.169 0.224 RESID 133 (Q): N 121.342 121.342 118.692 2.650 RESID 133 (Q): HA 4.671 4.671 4.331 0.340 RESID 133 (Q): C 174.767 174.767 178.456 -3.689 RESID 133 (Q): CA 55.942 55.942 58.938 -2.996 RESID 133 (Q): CB 26.894 26.894 28.641 -1.747 RESID 133 (Q): H 8.879 8.879 8.633 0.246 RESID 134 (A): N 121.096 121.096 121.232 -0.136 RESID 134 (A): HA 4.157 4.157 4.171 -0.014 RESID 134 (A): C 177.346 177.346 178.635 -1.289 RESID 134 (A): CA 52.093 52.093 54.087 -1.994 RESID 134 (A): CB 16.159 16.159 18.615 -2.456 RESID 134 (A): H 7.446 7.446 7.379 0.067 RESID 135 (D): N 114.176 114.176 118.606 -4.430 RESID 135 (D): HA 4.781 4.781 4.592 0.189 RESID 135 (D): C 175.627 175.627 177.864 -2.237 RESID 135 (D): CA 53.144 53.144 56.033 -2.889 RESID 135 (D): CB 40.130 40.130 41.953 -1.823 RESID 135 (D): H 8.422 8.422 8.652 -0.230 RESID 136 (C): N 114.632 114.632 117.914 -3.282 RESID 136 (C): HA 4.115 4.115 4.107 0.008 RESID 136 (C): C 171.829 171.829 175.390 -3.561 RESID 136 (C): CA 54.206 54.206 58.777 -4.571 RESID 136 (C): CB 26.851 26.851 28.402 -1.551 RESID 136 (C): H 7.675 7.675 7.597 0.078 RESID 137 (G): N 106.852 106.852 107.290 -0.438 RESID 137 (G): C 171.901 171.901 174.062 -2.161 RESID 137 (G): CA 43.718 43.718 45.645 -1.927 RESID 137 (G): H 7.829 7.829 7.684 0.145 RESID 138 (F): N 120.603 120.603 121.770 -1.167 RESID 138 (F): HA 4.484 4.484 4.238 0.246 RESID 138 (F): C 171.363 171.363 174.344 -2.981 RESID 138 (F): CA 55.646 55.646 57.282 -1.636 RESID 138 (F): CB 38.335 38.335 39.314 -0.979 RESID 138 (F): H 7.339 7.339 7.985 -0.646 RESID 139 (D): N 133.493 133.493 128.938 4.555 RESID 139 (D): HA 4.649 4.649 4.547 0.102 RESID 139 (D): C 173.524 173.524 176.288 -2.764 RESID 139 (D): CA 49.009 49.009 53.056 -4.047 RESID 139 (D): CB 39.445 39.445 41.274 -1.829 RESID 139 (D): H 10.624 10.624 8.113 2.511 RESID 140 (K): N 124.540 124.540 125.008 -0.468 RESID 140 (K): HA 3.972 3.972 3.437 0.535 RESID 140 (K): C 174.182 174.182 176.653 -2.471 RESID 140 (K): CA 55.738 55.738 57.615 -1.877 RESID 140 (K): CB 29.829 29.829 31.605 -1.776 RESID 140 (K): H 8.858 8.858 8.070 0.788 RESID 141 (T): N 109.766 109.766 112.395 -2.629 RESID 141 (T): HA 4.200 4.200 4.349 -0.149 RESID 141 (T): C 172.694 172.694 174.688 -1.994 RESID 141 (T): CA 60.690 60.690 62.554 -1.864 RESID 141 (T): CB 66.700 66.700 69.295 -2.595 RESID 141 (T): H 8.477 8.477 8.095 0.382 RESID 142 (K): N 118.834 118.834 118.152 0.682 RESID 142 (K): HA 4.293 4.293 4.279 0.014 RESID 142 (K): C 173.009 173.009 175.773 -2.764 RESID 142 (K): CA 53.557 53.557 56.899 -3.342 RESID 142 (K): CB 33.173 33.173 33.516 -0.343 RESID 142 (K): H 7.078 7.078 7.704 -0.626 RESID 143 (H): N 121.743 121.743 116.499 5.244 RESID 143 (H): HA 5.411 5.411 4.973 0.438 RESID 143 (H): C 170.614 170.614 173.583 -2.969 RESID 143 (H): CA 51.177 51.177 55.543 -4.366 RESID 143 (H): CB 33.980 33.980 33.497 0.483 RESID 143 (H): H 8.044 8.044 8.003 0.041 RESID 144 (D): N 118.538 118.538 119.254 -0.716 RESID 144 (D): HA 5.194 5.194 5.295 -0.101 RESID 144 (D): C 171.326 171.326 174.470 -3.144 RESID 144 (D): CA 50.729 50.729 53.010 -2.281 RESID 144 (D): CB 44.169 44.169 45.078 -0.909 RESID 144 (D): H 9.037 9.037 9.117 -0.080 RESID 145 (L): N 123.222 123.222 122.604 0.618 RESID 145 (L): HA 5.195 5.195 5.190 0.005 RESID 145 (L): C 172.097 172.097 175.278 -3.181 RESID 145 (L): CA 50.489 50.489 54.020 -3.531 RESID 145 (L): CB 42.073 42.073 45.050 -2.978 RESID 145 (L): H 9.211 9.211 8.842 0.369 RESID 146 (Y): N 124.523 124.523 122.212 2.311 RESID 146 (Y): HA 5.125 5.125 5.593 -0.468 RESID 146 (Y): C 172.960 172.960 174.490 -1.530 RESID 146 (Y): CA 54.224 54.224 56.267 -2.043 RESID 146 (Y): CB 39.521 39.521 42.279 -2.758 RESID 146 (Y): H 9.729 9.729 9.303 0.426 RESID 147 (Y): N 120.278 120.278 122.828 -2.550 RESID 147 (Y): HA 4.981 4.981 4.928 0.053 RESID 147 (Y): C 172.603 172.603 174.923 -2.320 RESID 147 (Y): CA 53.023 53.023 56.710 -3.687 RESID 147 (Y): CB 37.861 37.861 42.511 -4.650 RESID 147 (Y): H 8.847 8.847 9.189 -0.342 RESID 148 (N): N 127.571 127.571 127.011 0.560 RESID 148 (N): HA 3.931 3.931 4.013 -0.082 RESID 148 (N): C 171.666 171.666 174.952 -3.286 RESID 148 (N): CA 52.146 52.146 53.589 -1.443 RESID 148 (N): CB 33.744 33.744 37.715 -3.971 RESID 148 (N): H 9.240 9.240 9.022 0.218 RESID 149 (M): N 114.800 114.800 110.391 4.409 RESID 149 (M): HA 4.332 4.332 4.145 0.187 RESID 149 (M): C 172.569 172.569 175.196 -2.627 RESID 149 (M): CA 53.375 53.375 57.026 -3.651 RESID 149 (M): CB 29.579 29.579 31.268 -1.689 RESID 149 (M): H 8.435 8.435 8.211 0.224 RESID 150 (D): N 120.771 120.771 120.020 0.751 RESID 150 (D): HA 4.901 4.901 5.101 -0.200 RESID 150 (D): C 171.523 171.523 174.464 -2.941 RESID 150 (D): CA 50.774 50.774 52.700 -1.926 RESID 150 (D): CB 40.618 40.618 44.282 -3.663 RESID 150 (D): H 8.049 8.049 7.831 0.218 RESID 151 (I): N 122.426 122.426 121.196 1.230 RESID 151 (I): HA 3.432 3.432 3.903 -0.471 RESID 151 (I): C 173.911 173.911 175.975 -2.064 RESID 151 (I): CA 58.923 58.923 60.933 -2.010 RESID 151 (I): CB 36.323 36.323 38.427 -2.104 RESID 151 (I): H 8.167 8.167 8.321 -0.154 RESID 152 (L): N 130.060 130.060 129.249 0.811 RESID 152 (L): HA 4.347 4.347 4.361 -0.014 RESID 152 (L): C 171.941 171.941 175.723 -3.782 RESID 152 (L): CA 50.434 50.434 53.741 -3.307 RESID 152 (L): CB 39.131 39.131 40.994 -1.863 RESID 152 (L): H 8.879 8.879 8.607 0.272 RESID 153 (D): N 123.724 123.724 124.475 -0.751 RESID 153 (D): HA 4.401 4.401 4.519 -0.118 RESID 153 (D): C 173.776 173.776 176.995 -3.219 RESID 153 (D): CA 51.498 51.498 54.621 -3.123 RESID 153 (D): CB 39.232 39.232 42.011 -2.779 RESID 153 (D): H 8.263 8.263 7.845 0.418 RESID 154 (S): N 118.520 118.520 122.115 -3.595 RESID 154 (S): HA 3.946 3.946 4.365 -0.419 RESID 154 (S): C 171.147 171.147 174.688 -3.541 RESID 154 (S): CA 57.414 57.414 59.771 -2.357 RESID 154 (S): CB 60.625 60.625 62.955 -2.330 RESID 154 (S): H 8.148 8.148 8.832 -0.684 RESID 155 (N): N 117.858 117.858 118.347 -0.489 RESID 155 (N): HA 4.669 4.669 4.665 0.004 RESID 155 (N): C 173.214 173.214 175.056 -1.842 RESID 155 (N): CA 50.617 50.617 53.536 -2.919 RESID 155 (N): CB 36.386 36.386 39.785 -3.399 RESID 155 (N): H 8.447 8.447 8.385 0.062 RESID 156 (R): N 120.412 120.412 120.687 -0.275 RESID 156 (R): HA 4.275 4.275 4.321 -0.046 RESID 156 (R): C 173.254 173.254 175.888 -2.634 RESID 156 (R): CA 54.165 54.165 56.513 -2.348 RESID 156 (R): CB 28.513 28.513 30.580 -2.067 RESID 156 (R): H 7.573 7.573 7.800 -0.227 RESID 157 (T): N 111.331 111.331 111.976 -0.645 RESID 157 (T): HA 4.299 4.299 4.472 -0.173 RESID 157 (T): C 171.802 171.802 174.901 -3.099 RESID 157 (T): CA 58.545 58.545 60.911 -2.366 RESID 157 (T): CB 66.406 66.406 68.530 -2.124 RESID 157 (T): H 8.074 8.074 8.235 -0.161 RESID 158 (Q): N 121.132 121.132 120.659 0.473 RESID 158 (Q): HA 4.300 4.300 4.501 -0.201 RESID 158 (Q): C 171.791 171.791 175.361 -3.570 RESID 158 (Q): CA 54.040 54.040 56.448 -2.408 RESID 158 (Q): CB 28.518 28.518 30.172 -1.654 RESID 158 (Q): H 7.212 7.212 7.777 -0.565 RESID 159 (S): N 116.035 116.035 114.922 1.113 RESID 159 (S): HA 4.914 4.914 4.989 -0.075 RESID 159 (S): C 172.686 172.686 176.301 -3.615 RESID 159 (S): CA 53.828 53.828 57.889 -4.061 RESID 159 (S): CB 63.291 63.291 64.859 -1.568 RESID 159 (S): H 8.675 8.675 9.040 -0.365 RESID 160 (L): N 117.232 117.232 123.701 -6.469 RESID 160 (L): HA 3.750 3.750 3.870 -0.120 RESID 160 (L): C 176.536 176.536 178.417 -1.881 RESID 160 (L): CA 55.384 55.384 58.181 -2.796 RESID 160 (L): CB 36.695 36.695 41.350 -4.655 RESID 160 (L): H 8.165 8.165 8.802 -0.637 RESID 161 (K): N 117.371 117.371 119.827 -2.456 RESID 161 (K): HA 3.996 3.996 3.938 0.058 RESID 161 (K): C 177.885 177.885 178.553 -0.668 RESID 161 (K): CA 56.215 56.215 59.513 -3.298 RESID 161 (K): CB 30.046 30.046 32.360 -2.314 RESID 161 (K): H 8.279 8.279 8.397 -0.118 RESID 162 (E): N 121.556 121.556 118.258 3.298 RESID 162 (E): HA 3.888 3.888 4.133 -0.245 RESID 162 (E): C 175.783 175.783 178.138 -2.355 RESID 162 (E): CA 56.189 56.189 58.317 -2.128 RESID 162 (E): CB 27.097 27.097 29.497 -2.400 RESID 162 (E): H 7.785 7.785 7.651 0.134 RESID 163 (L): N 118.309 118.309 116.366 1.943 RESID 163 (L): HA 4.077 4.077 4.378 -0.301 RESID 163 (L): C 174.035 174.035 177.573 -3.538 RESID 163 (L): CA 52.855 52.855 54.857 -2.002 RESID 163 (L): CB 39.739 39.739 42.315 -2.576 RESID 163 (L): H 7.761 7.761 7.281 0.480 RESID 164 (G): N 105.113 105.113 105.782 -0.669 RESID 164 (G): C 171.419 171.419 174.158 -2.739 RESID 164 (G): CA 42.400 42.400 45.003 -2.603 RESID 164 (G): H 7.541 7.541 7.514 0.027 RESID 165 (L): N 119.694 119.694 121.362 -1.668 RESID 165 (L): HA 4.099 4.099 4.692 -0.593 RESID 165 (L): C 173.046 173.046 176.369 -3.323 RESID 165 (L): CA 53.143 53.143 55.153 -2.010 RESID 165 (L): CB 39.851 39.851 42.366 -2.515 RESID 165 (L): H 7.092 7.092 7.451 -0.359 RESID 166 (K): N 120.238 120.238 120.237 0.001 RESID 166 (K): HA 4.479 4.479 4.765 -0.286 RESID 166 (K): C 172.130 172.130 176.659 -4.529 RESID 166 (K): CA 51.673 51.673 54.809 -3.136 RESID 166 (K): CB 32.767 32.767 34.724 -1.957 RESID 166 (K): H 8.762 8.762 9.084 -0.322 RESID 167 (T): N 112.584 112.584 113.119 -0.535 RESID 167 (T): HA 4.099 4.099 4.326 -0.227 RESID 167 (T): C 171.075 171.075 173.963 -2.888 RESID 167 (T): CA 61.596 61.596 64.720 -3.124 RESID 167 (T): CB 66.846 66.846 68.244 -1.398 RESID 167 (T): H 8.193 8.193 8.567 -0.374 RESID 168 (D): N 120.502 120.502 118.438 2.064 RESID 168 (D): HA 4.449 4.449 4.772 -0.323 RESID 168 (D): C 172.811 172.811 174.924 -2.113 RESID 168 (D): CA 53.643 53.643 53.203 0.440 RESID 168 (D): CB 36.760 36.760 41.499 -4.739 RESID 168 (D): H 8.875 8.875 8.186 0.689 RESID 169 (D): N 121.364 121.364 120.386 0.978 RESID 169 (D): HA 4.816 4.816 4.934 -0.118 RESID 169 (D): C 171.282 171.282 174.719 -3.437 RESID 169 (D): CA 52.436 52.436 54.007 -1.571 RESID 169 (D): CB 40.506 40.506 43.186 -2.680 RESID 169 (D): H 7.871 7.871 7.815 0.056 RESID 170 (L): N 121.018 121.018 122.145 -1.127 RESID 170 (L): HA 5.205 5.205 5.168 0.037 RESID 170 (L): C 173.496 173.496 175.283 -1.787 RESID 170 (L): CA 50.766 50.766 53.924 -3.158 RESID 170 (L): CB 42.906 42.906 44.717 -1.811 RESID 170 (L): H 8.097 8.097 8.548 -0.451 RESID 171 (L): N 124.862 124.862 124.946 -0.084 RESID 171 (L): HA 5.173 5.173 4.895 0.278 RESID 171 (L): C 172.309 172.309 175.458 -3.149 RESID 171 (L): CA 50.683 50.683 53.028 -2.345 RESID 171 (L): CB 42.003 42.003 44.191 -2.188 RESID 171 (L): H 8.832 8.832 8.919 -0.087 RESID 172 (L): N 120.993 120.993 122.523 -1.530 RESID 172 (L): HA 5.442 5.442 5.370 0.072 RESID 172 (L): C 173.470 173.470 176.163 -2.693 RESID 172 (L): CA 50.643 50.643 53.485 -2.842 RESID 172 (L): CB 42.887 42.887 44.936 -2.049 RESID 172 (L): H 8.749 8.749 8.882 -0.133 RESID 173 (I): N 122.853 122.853 122.483 0.370 RESID 173 (I): HA 4.767 4.767 4.892 -0.125 RESID 173 (I): C 172.167 172.167 175.153 -2.986 RESID 173 (I): CA 58.772 58.772 59.393 -0.621 RESID 173 (I): CB 37.255 37.255 37.532 -0.277 RESID 173 (I): H 8.995 8.995 8.923 0.072 RESID 174 (R): N 123.857 123.857 127.756 -3.899 RESID 174 (R): HA 4.677 4.677 4.840 -0.163 RESID 174 (R): C 172.976 172.976 175.101 -2.125 RESID 174 (R): CA 51.432 51.432 53.276 -1.845 RESID 174 (R): CB 32.071 32.071 35.005 -2.934 RESID 174 (R): H 8.719 8.719 9.482 -0.763 RESID 175 (G): N 107.316 107.316 108.206 -0.890 RESID 175 (G): C 171.907 171.907 173.602 -1.695 RESID 175 (G): CA 42.856 42.856 44.015 -1.159 RESID 175 (G): H 8.819 8.819 8.496 0.323 RESID 176 (K): N 123.236 123.236 122.096 1.140 RESID 176 (K): HA 4.186 4.186 4.251 -0.065 RESID 176 (K): C 174.264 174.264 176.996 -2.732 RESID 176 (K): CA 54.457 54.457 55.978 -1.521 RESID 176 (K): CB 30.881 30.881 32.786 -1.905 RESID 176 (K): H 7.892 7.892 8.143 -0.251 RESID 177 (I): N 123.107 123.107 125.026 -1.919 RESID 177 (I): HA 4.125 4.125 4.192 -0.067 RESID 177 (I): C 173.624 173.624 176.148 -2.524 RESID 177 (I): CA 58.457 58.457 61.753 -3.296 RESID 177 (I): CB 35.974 35.974 38.240 -2.267 RESID 177 (I): H 8.336 8.336 8.460 -0.124 RESID 178 (S): N 119.794 119.794 122.739 -2.945 RESID 178 (S): HA 4.412 4.412 4.728 -0.316 RESID 178 (S): C 171.390 171.390 172.975 -1.585 RESID 178 (S): CA 55.133 55.133 57.619 -2.486 RESID 178 (S): CB 61.209 61.209 64.837 -3.628 RESID 178 (S): H 8.321 8.321 8.573 -0.252 RESID 179 (N): N 121.785 121.785 120.099 1.686 RESID 179 (N): HA 4.739 4.739 4.563 0.176 RESID 179 (N): C 171.591 171.591 174.128 -2.537 RESID 179 (N): CA 50.627 50.627 53.919 -3.292 RESID 179 (N): CB 36.475 36.475 37.957 -1.482 RESID 179 (N): H 8.434 8.434 9.033 -0.599 N HA C CA CB H RESID 97 (E): 1.104 -0.308 -2.698 -1.198 -4.613 -0.038 RESID 98 (G): 2.758 ----- -3.604 -3.082 ----- -0.613 RESID 99 (R): 1.387 -0.608 -2.066 0.276 -4.863 -0.203 RESID 100 (H): 0.673 0.117 -4.503 -3.727 -2.164 -0.120 RESID 101 (M): -1.804 -0.245 -3.969 -2.343 -3.338 0.054 RESID 102 (D): -1.093 0.247 -2.089 -3.095 -1.770 -0.099 RESID 103 (L): -3.023 0.404 -3.101 -2.775 -0.007 -0.024 RESID 104 (T): -2.751 0.042 -3.927 -2.653 -2.410 0.030 RESID 105 (I): -0.583 0.408 -2.542 -2.896 -1.981 0.416 RESID 106 (S): 0.663 0.036 -2.180 -3.618 -3.646 -0.228 RESID 107 (N): -0.654 0.097 -2.702 -3.329 -2.671 -0.194 RESID 108 (E): -0.948 -0.085 -2.186 -2.891 -2.127 0.305 RESID 109 (L): 0.680 -0.043 -1.913 -2.605 -4.650 0.677 RESID 110 (T): -2.399 -0.059 -2.317 -3.525 -3.271 -0.542 RESID 111 (G): 0.542 ----- -3.219 -2.218 ----- 0.023 RESID 112 (E): -1.270 -0.263 -3.699 -2.595 -0.979 -0.367 RESID 113 (I): 0.723 0.308 -3.722 -2.162 -0.869 -0.163 RESID 114 (Y): 0.735 0.082 -4.864 -4.005 -2.175 0.428 RESID 115 (G): 1.644 ----- -3.682 -3.170 ----- -0.351 RESID 116 (P): ----- 0.121 -2.308 -3.023 -0.223 ----- RESID 117 (I): 2.631 -0.255 -3.642 -2.530 -2.890 0.837 RESID 118 (E): -0.405 0.219 -2.117 -2.306 -0.998 -0.230 RESID 119 (V): 1.907 0.170 -2.569 -3.195 -2.583 0.302 RESID 120 (S): -0.490 -0.830 -2.762 -2.587 -4.755 -0.629 RESID 121 (E): 1.596 0.017 -4.982 -4.081 -2.927 0.098 RESID 122 (D): -1.546 0.081 -3.303 -2.357 -1.790 -0.620 RESID 123 (M): 1.284 -0.302 -2.535 -2.059 -1.916 -0.087 RESID 124 (A): 0.746 -0.389 -0.540 -2.119 -3.432 0.358 RESID 125 (L): 2.034 -0.264 -2.548 -2.866 -4.553 -0.281 RESID 126 (T): -2.803 -0.315 -1.840 -3.344 -2.674 -0.849 RESID 127 (D): -0.681 0.104 -2.011 -2.613 -2.321 -0.933 RESID 128 (L): 2.608 0.056 -2.535 -2.599 -4.031 -0.384 RESID 129 (I): 0.635 -0.425 -2.873 -3.721 -4.143 0.682 RESID 130 (A): -2.144 0.247 -1.336 -2.589 -3.216 -0.495 RESID 131 (L): 2.282 0.121 -2.548 -2.159 -2.994 -0.497 RESID 132 (L): -0.359 -0.137 -1.076 -2.979 -3.350 0.224 RESID 133 (Q): 2.650 0.340 -3.689 -2.996 -1.747 0.246 RESID 134 (A): -0.136 -0.014 -1.289 -1.994 -2.456 0.067 RESID 135 (D): -4.430 0.189 -2.237 -2.889 -1.823 -0.230 RESID 136 (C): -3.282 0.008 -3.561 -4.571 -1.551 0.078 RESID 137 (G): -0.438 ----- -2.161 -1.927 ----- 0.145 RESID 138 (F): -1.167 0.246 -2.981 -1.636 -0.979 -0.646 RESID 139 (D): 4.555 0.102 -2.764 -4.047 -1.829 2.511 RESID 140 (K): -0.468 0.535 -2.471 -1.877 -1.776 0.788 RESID 141 (T): -2.629 -0.149 -1.994 -1.864 -2.595 0.382 RESID 142 (K): 0.682 0.014 -2.764 -3.342 -0.343 -0.626 RESID 143 (H): 5.244 0.438 -2.969 -4.366 0.483 0.041 RESID 144 (D): -0.716 -0.101 -3.144 -2.281 -0.909 -0.080 RESID 145 (L): 0.618 0.005 -3.181 -3.531 -2.978 0.369 RESID 146 (Y): 2.311 -0.468 -1.530 -2.043 -2.758 0.426 RESID 147 (Y): -2.550 0.053 -2.320 -3.687 -4.650 -0.342 RESID 148 (N): 0.560 -0.082 -3.286 -1.443 -3.971 0.218 RESID 149 (M): 4.409 0.187 -2.627 -3.651 -1.689 0.224 RESID 150 (D): 0.751 -0.200 -2.941 -1.926 -3.663 0.218 RESID 151 (I): 1.230 -0.471 -2.064 -2.010 -2.104 -0.154 RESID 152 (L): 0.811 -0.014 -3.782 -3.307 -1.863 0.272 RESID 153 (D): -0.751 -0.118 -3.219 -3.123 -2.779 0.418 RESID 154 (S): -3.595 -0.419 -3.541 -2.357 -2.330 -0.684 RESID 155 (N): -0.489 0.004 -1.842 -2.919 -3.399 0.062 RESID 156 (R): -0.275 -0.046 -2.634 -2.348 -2.067 -0.227 RESID 157 (T): -0.645 -0.173 -3.099 -2.366 -2.124 -0.161 RESID 158 (Q): 0.473 -0.201 -3.570 -2.408 -1.654 -0.565 RESID 159 (S): 1.113 -0.075 -3.615 -4.061 -1.568 -0.365 RESID 160 (L): -6.469 -0.120 -1.881 -2.796 -4.655 -0.637 RESID 161 (K): -2.456 0.058 -0.668 -3.298 -2.314 -0.118 RESID 162 (E): 3.298 -0.245 -2.355 -2.128 -2.400 0.134 RESID 163 (L): 1.943 -0.301 -3.538 -2.002 -2.576 0.480 RESID 164 (G): -0.669 ----- -2.739 -2.603 ----- 0.027 RESID 165 (L): -1.668 -0.593 -3.323 -2.010 -2.515 -0.359 RESID 166 (K): 0.001 -0.286 -4.529 -3.136 -1.957 -0.322 RESID 167 (T): -0.535 -0.227 -2.888 -3.124 -1.398 -0.374 RESID 168 (D): 2.064 -0.323 -2.113 0.440 -4.739 0.689 RESID 169 (D): 0.978 -0.118 -3.437 -1.571 -2.680 0.056 RESID 170 (L): -1.127 0.037 -1.787 -3.158 -1.811 -0.451 RESID 171 (L): -0.084 0.278 -3.149 -2.345 -2.188 -0.087 RESID 172 (L): -1.530 0.072 -2.693 -2.842 -2.049 -0.133 RESID 173 (I): 0.370 -0.125 -2.986 -0.621 -0.277 0.072 RESID 174 (R): -3.899 -0.163 -2.125 -1.845 -2.934 -0.763 RESID 175 (G): -0.890 ----- -1.695 -1.159 ----- 0.323 RESID 176 (K): 1.140 -0.065 -2.732 -1.521 -1.905 -0.251 RESID 177 (I): -1.919 -0.067 -2.524 -3.296 -2.267 -0.124 RESID 178 (S): -2.945 -0.316 -1.585 -2.486 -3.628 -0.252 RESID 179 (N): 1.686 0.176 -2.537 -3.292 -1.482 -0.599 DATA CS_STAT_INFO N RMS: 2.046 ppm Count: 83 Average Difference: 0.062 +/- 2.057 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 90 Average Difference: 0.044 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 2.859 ppm Count: 84 Average Difference: 2.727 +/- 0.862 ppm DATA CS_STAT_INFO CA RMS: 2.779 ppm Count: 84 Average Difference: 2.634 +/- 0.891 ppm DATA CS_STAT_INFO CB RMS: 2.739 ppm Count: 78 Average Difference: 2.469 +/- 1.192 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 83 Average Difference: 0.047 +/- 0.485 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 124.990 -1.621 RESID 96 (I): HA 4.028 4.028 4.178 -0.150 RESID 96 (I): C 173.090 173.090 176.062 -2.972 RESID 96 (I): CA 58.179 58.179 60.852 -2.673 RESID 96 (I): CB 35.986 35.986 38.851 -2.865 RESID 96 (I): H 7.966 7.966 7.892 0.074 RESID 97 (E): N 125.407 125.407 125.512 -0.105 RESID 97 (E): HA 4.223 4.223 4.397 -0.174 RESID 97 (E): C 173.962 173.962 175.960 -1.998 RESID 97 (E): CA 53.771 53.771 56.476 -2.705 RESID 97 (E): CB 27.694 27.694 30.126 -2.432 RESID 97 (E): H 8.445 8.445 8.423 0.022 RESID 98 (G): N 110.529 110.529 106.659 3.870 RESID 98 (G): C 171.069 171.069 173.665 -2.596 RESID 98 (G): CA 42.322 42.322 44.697 -2.375 RESID 98 (G): H 8.333 8.333 8.009 0.324 RESID 99 (R): N 120.647 120.647 116.107 4.540 RESID 99 (R): HA 4.193 4.193 3.963 0.230 RESID 99 (R): C 173.490 173.490 174.589 -1.099 RESID 99 (R): CA 53.749 53.749 56.424 -2.675 RESID 99 (R): CB 27.949 27.949 28.064 -0.115 RESID 99 (R): H 8.388 8.388 8.574 -0.186 RESID 100 (H): N 120.797 120.797 116.162 4.635 RESID 100 (H): HA 5.215 5.215 5.234 -0.019 RESID 100 (H): C 170.919 170.919 175.498 -4.579 RESID 100 (H): CA 51.853 51.853 55.085 -3.232 RESID 100 (H): CB 28.876 28.876 31.256 -2.380 RESID 100 (H): H 8.427 8.427 7.907 0.520 RESID 101 (M): N 118.999 118.999 119.017 -0.018 RESID 101 (M): HA 4.600 4.600 4.823 -0.223 RESID 101 (M): C 170.000 170.000 174.072 -4.072 RESID 101 (M): CA 51.785 51.785 54.235 -2.450 RESID 101 (M): CB 33.540 33.540 36.618 -3.078 RESID 101 (M): H 9.123 9.123 9.132 -0.009 RESID 102 (D): N 122.054 122.054 122.797 -0.743 RESID 102 (D): HA 5.491 5.491 5.358 0.133 RESID 102 (D): C 173.413 173.413 175.955 -2.542 RESID 102 (D): CA 50.320 50.320 53.986 -3.667 RESID 102 (D): CB 39.722 39.722 42.190 -2.468 RESID 102 (D): H 8.469 8.469 8.524 -0.055 RESID 103 (L): N 122.521 122.521 126.694 -4.173 RESID 103 (L): HA 5.046 5.046 4.822 0.224 RESID 103 (L): C 173.374 173.374 176.424 -3.050 RESID 103 (L): CA 50.607 50.607 53.697 -3.090 RESID 103 (L): CB 43.482 43.482 44.086 -0.604 RESID 103 (L): H 8.906 8.906 8.786 0.120 RESID 104 (T): N 118.388 118.388 121.246 -2.858 RESID 104 (T): HA 4.742 4.742 4.712 0.030 RESID 104 (T): C 169.447 169.447 173.605 -4.158 RESID 104 (T): CA 59.633 59.633 62.453 -2.820 RESID 104 (T): CB 67.582 67.582 69.632 -2.050 RESID 104 (T): H 8.252 8.252 8.439 -0.187 RESID 105 (I): N 125.507 125.507 127.237 -1.730 RESID 105 (I): HA 5.101 5.101 4.745 0.356 RESID 105 (I): C 172.181 172.181 175.295 -3.114 RESID 105 (I): CA 55.943 55.943 59.090 -3.147 RESID 105 (I): CB 37.062 37.062 39.109 -2.047 RESID 105 (I): H 8.899 8.899 8.088 0.811 RESID 106 (S): N 121.089 121.089 120.559 0.530 RESID 106 (S): HA 5.069 5.069 5.042 0.027 RESID 106 (S): C 170.721 170.721 172.958 -2.237 RESID 106 (S): CA 52.959 52.959 57.111 -4.152 RESID 106 (S): CB 61.679 61.679 66.770 -5.091 RESID 106 (S): H 9.002 9.002 9.110 -0.108 RESID 107 (N): N 125.868 125.868 124.208 1.660 RESID 107 (N): HA 4.979 4.979 4.879 0.100 RESID 107 (N): C 172.989 172.989 175.475 -2.486 RESID 107 (N): CA 49.736 49.736 52.489 -2.753 RESID 107 (N): CB 36.444 36.444 38.614 -2.170 RESID 107 (N): H 8.925 8.925 9.158 -0.233 RESID 108 (E): N 125.394 125.394 126.402 -1.008 RESID 108 (E): HA 4.056 4.056 4.059 -0.003 RESID 108 (E): C 175.116 175.116 177.231 -2.115 RESID 108 (E): CA 55.648 55.648 58.909 -3.261 RESID 108 (E): CB 27.700 27.700 29.397 -1.697 RESID 108 (E): H 8.812 8.812 8.330 0.482 RESID 109 (L): N 118.962 118.962 117.889 1.073 RESID 109 (L): HA 4.237 4.237 4.203 0.034 RESID 109 (L): C 176.749 176.749 178.302 -1.553 RESID 109 (L): CA 54.582 54.582 56.796 -2.214 RESID 109 (L): CB 37.973 37.973 42.586 -4.613 RESID 109 (L): H 8.451 8.451 7.635 0.816 RESID 110 (T): N 106.273 106.273 106.901 -0.628 RESID 110 (T): HA 4.347 4.347 4.460 -0.113 RESID 110 (T): C 173.847 173.847 175.909 -2.062 RESID 110 (T): CA 58.381 58.381 61.814 -3.433 RESID 110 (T): CB 67.866 67.866 70.835 -2.969 RESID 110 (T): H 7.277 7.277 7.635 -0.358 RESID 111 (G): N 111.840 111.840 110.498 1.342 RESID 111 (G): C 171.299 171.299 174.557 -3.258 RESID 111 (G): CA 42.965 42.965 45.282 -2.317 RESID 111 (G): H 8.277 8.277 8.373 -0.096 RESID 112 (E): N 119.781 119.781 120.638 -0.857 RESID 112 (E): HA 4.164 4.164 4.455 -0.291 RESID 112 (E): C 171.995 171.995 175.631 -3.636 RESID 112 (E): CA 53.639 53.639 55.807 -2.168 RESID 112 (E): CB 29.521 29.521 30.775 -1.254 RESID 112 (E): H 7.529 7.529 8.022 -0.493 RESID 113 (I): N 122.444 122.444 121.199 1.245 RESID 113 (I): HA 4.703 4.703 4.411 0.292 RESID 113 (I): C 172.266 172.266 175.794 -3.528 RESID 113 (I): CA 56.970 56.970 59.301 -2.331 RESID 113 (I): CB 37.026 37.026 38.263 -1.236 RESID 113 (I): H 8.171 8.171 8.275 -0.104 RESID 114 (Y): N 128.112 128.112 126.691 1.421 RESID 114 (Y): HA 4.770 4.770 4.708 0.062 RESID 114 (Y): C 171.658 171.658 176.457 -4.799 RESID 114 (Y): CA 53.773 53.773 57.437 -3.664 RESID 114 (Y): CB 38.812 38.812 41.096 -2.284 RESID 114 (Y): H 9.437 9.437 9.017 0.420 RESID 115 (G): N 110.310 110.310 108.695 1.615 RESID 115 (G): C 168.928 168.928 172.586 -3.658 RESID 115 (G): CA 40.748 40.748 43.962 -3.215 RESID 115 (G): H 8.382 8.382 8.730 -0.348 RESID 116 (P): HA 4.636 4.636 4.542 0.094 RESID 116 (P): C 173.928 173.928 176.259 -2.331 RESID 116 (P): CA 59.684 59.684 62.675 -2.991 RESID 116 (P): CB 31.606 31.606 31.979 -0.373 RESID 117 (I): N 123.634 123.634 120.928 2.706 RESID 117 (I): HA 4.341 4.341 4.582 -0.241 RESID 117 (I): C 171.195 171.195 175.017 -3.822 RESID 117 (I): CA 57.024 57.024 59.487 -2.463 RESID 117 (I): CB 37.275 37.275 40.566 -3.291 RESID 117 (I): H 9.534 9.534 8.743 0.791 RESID 118 (E): N 125.901 125.901 126.632 -0.731 RESID 118 (E): HA 5.016 5.016 4.528 0.488 RESID 118 (E): C 173.573 173.573 175.760 -2.187 RESID 118 (E): CA 52.809 52.809 56.401 -3.592 RESID 118 (E): CB 27.887 27.887 29.674 -1.786 RESID 118 (E): H 8.296 8.296 8.618 -0.322 RESID 119 (V): N 119.239 119.239 119.633 -0.394 RESID 119 (V): HA 4.615 4.615 4.456 0.159 RESID 119 (V): C 172.108 172.108 174.392 -2.284 RESID 119 (V): CA 55.743 55.743 59.341 -3.598 RESID 119 (V): CB 32.959 32.959 35.885 -2.926 RESID 119 (V): H 8.979 8.979 8.727 0.252 RESID 120 (S): N 114.845 114.845 115.684 -0.839 RESID 120 (S): HA 4.383 4.383 5.346 -0.963 RESID 120 (S): C 173.572 173.572 176.499 -2.927 RESID 120 (S): CA 54.569 54.569 57.011 -2.442 RESID 120 (S): CB 61.278 61.278 65.711 -4.433 RESID 120 (S): H 8.171 8.171 8.715 -0.544 RESID 121 (E): N 124.493 124.493 122.401 2.092 RESID 121 (E): HA 4.033 4.033 3.989 0.044 RESID 121 (E): C 171.865 171.865 176.424 -4.559 RESID 121 (E): CA 55.546 55.546 59.448 -3.902 RESID 121 (E): CB 26.688 26.688 29.686 -2.998 RESID 121 (E): H 8.474 8.474 8.498 -0.024 RESID 122 (D): N 114.875 114.875 115.003 -0.128 RESID 122 (D): HA 4.643 4.643 4.611 0.032 RESID 122 (D): C 172.956 172.956 175.910 -2.954 RESID 122 (D): CA 51.240 51.240 52.592 -1.351 RESID 122 (D): CB 38.661 38.661 39.849 -1.188 RESID 122 (D): H 7.755 7.755 8.086 -0.331 RESID 123 (M): N 122.256 122.256 121.083 1.173 RESID 123 (M): HA 3.990 3.990 4.305 -0.315 RESID 123 (M): C 172.097 172.097 174.802 -2.705 RESID 123 (M): CA 53.909 53.909 56.539 -2.630 RESID 123 (M): CB 31.724 31.724 33.767 -2.043 RESID 123 (M): H 7.401 7.401 7.441 -0.040 RESID 124 (A): N 127.989 127.989 126.886 1.103 RESID 124 (A): HA 4.185 4.185 4.577 -0.392 RESID 124 (A): C 177.582 177.582 178.095 -0.513 RESID 124 (A): CA 49.111 49.111 51.214 -2.103 RESID 124 (A): CB 16.897 16.897 20.393 -3.496 RESID 124 (A): H 8.852 8.852 8.437 0.415 RESID 125 (L): N 124.744 124.744 122.219 2.525 RESID 125 (L): HA 3.810 3.810 4.079 -0.269 RESID 125 (L): C 175.807 175.807 178.474 -2.667 RESID 125 (L): CA 55.705 55.705 58.411 -2.706 RESID 125 (L): CB 37.002 37.002 41.649 -4.647 RESID 125 (L): H 8.624 8.624 8.975 -0.351 RESID 126 (T): N 107.639 107.639 110.612 -2.973 RESID 126 (T): HA 3.747 3.747 4.088 -0.341 RESID 126 (T): C 174.479 174.479 176.214 -1.735 RESID 126 (T): CA 62.482 62.482 65.356 -2.874 RESID 126 (T): CB 65.431 65.431 68.606 -3.175 RESID 126 (T): H 7.704 7.704 7.976 -0.272 RESID 127 (D): N 121.897 121.897 123.004 -1.107 RESID 127 (D): HA 4.600 4.600 4.527 0.073 RESID 127 (D): C 175.970 175.970 178.095 -2.125 RESID 127 (D): CA 54.281 54.281 56.803 -2.522 RESID 127 (D): CB 37.779 37.779 40.112 -2.333 RESID 127 (D): H 7.020 7.020 7.874 -0.854 RESID 128 (L): N 125.095 125.095 122.451 2.644 RESID 128 (L): HA 4.093 4.093 4.052 0.041 RESID 128 (L): C 175.625 175.625 178.237 -2.612 RESID 128 (L): CA 55.275 55.275 57.856 -2.581 RESID 128 (L): CB 37.801 37.801 41.884 -4.083 RESID 128 (L): H 7.775 7.775 8.111 -0.336 RESID 129 (I): N 119.087 119.087 118.534 0.553 RESID 129 (I): HA 3.171 3.171 3.666 -0.495 RESID 129 (I): C 174.699 174.699 177.571 -2.872 RESID 129 (I): CA 61.600 61.600 65.311 -3.711 RESID 129 (I): CB 33.160 33.160 37.399 -4.239 RESID 129 (I): H 8.506 8.506 7.841 0.665 RESID 130 (A): N 121.150 121.150 123.098 -1.948 RESID 130 (A): HA 4.229 4.229 4.011 0.218 RESID 130 (A): C 178.076 178.076 179.451 -1.375 RESID 130 (A): CA 52.675 52.675 55.240 -2.565 RESID 130 (A): CB 15.091 15.091 18.367 -3.276 RESID 130 (A): H 7.414 7.414 7.945 -0.531 RESID 131 (L): N 122.122 122.122 119.720 2.402 RESID 131 (L): HA 4.133 4.133 4.124 0.009 RESID 131 (L): C 175.953 175.953 178.383 -2.430 RESID 131 (L): CA 55.738 55.738 57.531 -1.793 RESID 131 (L): CB 39.175 39.175 41.914 -2.739 RESID 131 (L): H 7.411 7.411 7.675 -0.264 RESID 132 (L): N 118.373 118.373 118.842 -0.469 RESID 132 (L): HA 3.720 3.720 3.923 -0.203 RESID 132 (L): C 178.439 178.439 179.709 -1.270 RESID 132 (L): CA 54.750 54.750 57.673 -2.923 RESID 132 (L): CB 37.945 37.945 41.008 -3.063 RESID 132 (L): H 8.393 8.393 8.100 0.293 RESID 133 (Q): N 121.342 121.342 118.589 2.753 RESID 133 (Q): HA 4.671 4.671 4.283 0.388 RESID 133 (Q): C 174.767 174.767 178.511 -3.744 RESID 133 (Q): CA 55.942 55.942 59.010 -3.068 RESID 133 (Q): CB 26.894 26.894 28.503 -1.609 RESID 133 (Q): H 8.879 8.879 8.583 0.296 RESID 134 (A): N 121.096 121.096 121.182 -0.086 RESID 134 (A): HA 4.157 4.157 4.180 -0.023 RESID 134 (A): C 177.346 177.346 178.658 -1.312 RESID 134 (A): CA 52.093 52.093 54.093 -2.000 RESID 134 (A): CB 16.159 16.159 18.616 -2.457 RESID 134 (A): H 7.446 7.446 7.405 0.041 RESID 135 (D): N 114.176 114.176 118.376 -4.200 RESID 135 (D): HA 4.781 4.781 4.631 0.150 RESID 135 (D): C 175.627 175.627 177.898 -2.271 RESID 135 (D): CA 53.144 53.144 55.964 -2.820 RESID 135 (D): CB 40.130 40.130 42.088 -1.958 RESID 135 (D): H 8.422 8.422 8.619 -0.197 RESID 136 (C): N 114.632 114.632 117.671 -3.039 RESID 136 (C): HA 4.115 4.115 4.176 -0.061 RESID 136 (C): C 171.829 171.829 175.583 -3.754 RESID 136 (C): CA 54.206 54.206 58.834 -4.628 RESID 136 (C): CB 26.851 26.851 28.749 -1.898 RESID 136 (C): H 7.675 7.675 7.622 0.053 RESID 137 (G): N 106.852 106.852 107.475 -0.623 RESID 137 (G): C 171.901 171.901 174.157 -2.256 RESID 137 (G): CA 43.718 43.718 45.772 -2.054 RESID 137 (G): H 7.829 7.829 7.704 0.125 RESID 138 (F): N 120.603 120.603 122.036 -1.433 RESID 138 (F): HA 4.484 4.484 4.643 -0.159 RESID 138 (F): C 171.363 171.363 174.569 -3.206 RESID 138 (F): CA 55.646 55.646 57.286 -1.640 RESID 138 (F): CB 38.335 38.335 39.399 -1.064 RESID 138 (F): H 7.339 7.339 7.962 -0.623 RESID 139 (D): N 133.493 133.493 128.249 5.244 RESID 139 (D): HA 4.649 4.649 4.597 0.052 RESID 139 (D): C 173.524 173.524 176.234 -2.710 RESID 139 (D): CA 49.009 49.009 52.207 -3.198 RESID 139 (D): CB 39.445 39.445 41.864 -2.419 RESID 139 (D): H 10.624 10.624 8.051 2.573 RESID 140 (K): N 124.540 124.540 125.122 -0.582 RESID 140 (K): HA 3.972 3.972 3.656 0.316 RESID 140 (K): C 174.182 174.182 176.880 -2.698 RESID 140 (K): CA 55.738 55.738 57.763 -2.025 RESID 140 (K): CB 29.829 29.829 31.526 -1.697 RESID 140 (K): H 8.858 8.858 8.304 0.554 RESID 141 (T): N 109.766 109.766 108.735 1.031 RESID 141 (T): HA 4.200 4.200 4.321 -0.121 RESID 141 (T): C 172.694 172.694 175.407 -2.713 RESID 141 (T): CA 60.690 60.690 63.678 -2.988 RESID 141 (T): CB 66.700 66.700 69.516 -2.816 RESID 141 (T): H 8.477 8.477 8.356 0.121 RESID 142 (K): N 118.834 118.834 119.415 -0.581 RESID 142 (K): HA 4.293 4.293 4.364 -0.071 RESID 142 (K): C 173.009 173.009 175.669 -2.660 RESID 142 (K): CA 53.557 53.557 56.333 -2.776 RESID 142 (K): CB 33.173 33.173 33.905 -0.732 RESID 142 (K): H 7.078 7.078 7.590 -0.512 RESID 143 (H): N 121.743 121.743 117.393 4.350 RESID 143 (H): HA 5.411 5.411 5.078 0.333 RESID 143 (H): C 170.614 170.614 173.204 -2.590 RESID 143 (H): CA 51.177 51.177 55.178 -4.001 RESID 143 (H): CB 33.980 33.980 34.073 -0.093 RESID 143 (H): H 8.044 8.044 8.156 -0.112 RESID 144 (D): N 118.538 118.538 119.443 -0.905 RESID 144 (D): HA 5.194 5.194 5.317 -0.123 RESID 144 (D): C 171.326 171.326 174.411 -3.085 RESID 144 (D): CA 50.729 50.729 53.038 -2.309 RESID 144 (D): CB 44.169 44.169 45.409 -1.240 RESID 144 (D): H 9.037 9.037 9.174 -0.137 RESID 145 (L): N 123.222 123.222 124.211 -0.989 RESID 145 (L): HA 5.195 5.195 5.146 0.049 RESID 145 (L): C 172.097 172.097 174.725 -2.628 RESID 145 (L): CA 50.489 50.489 53.862 -3.373 RESID 145 (L): CB 42.073 42.073 44.572 -2.499 RESID 145 (L): H 9.211 9.211 8.940 0.271 RESID 146 (Y): N 124.523 124.523 125.958 -1.435 RESID 146 (Y): HA 5.125 5.125 5.629 -0.504 RESID 146 (Y): C 172.960 172.960 174.514 -1.554 RESID 146 (Y): CA 54.224 54.224 56.311 -2.087 RESID 146 (Y): CB 39.521 39.521 42.108 -2.587 RESID 146 (Y): H 9.729 9.729 9.428 0.301 RESID 147 (Y): N 120.278 120.278 123.720 -3.442 RESID 147 (Y): HA 4.981 4.981 4.918 0.063 RESID 147 (Y): C 172.603 172.603 174.988 -2.385 RESID 147 (Y): CA 53.023 53.023 56.619 -3.596 RESID 147 (Y): CB 37.861 37.861 42.435 -4.574 RESID 147 (Y): H 8.847 8.847 9.177 -0.330 RESID 148 (N): N 127.571 127.571 126.623 0.948 RESID 148 (N): HA 3.931 3.931 4.042 -0.111 RESID 148 (N): C 171.666 171.666 174.771 -3.105 RESID 148 (N): CA 52.146 52.146 53.729 -1.583 RESID 148 (N): CB 33.744 33.744 37.693 -3.949 RESID 148 (N): H 9.240 9.240 8.990 0.250 RESID 149 (M): N 114.800 114.800 110.322 4.478 RESID 149 (M): HA 4.332 4.332 4.120 0.212 RESID 149 (M): C 172.569 172.569 175.052 -2.483 RESID 149 (M): CA 53.375 53.375 56.951 -3.576 RESID 149 (M): CB 29.579 29.579 30.972 -1.393 RESID 149 (M): H 8.435 8.435 8.407 0.028 RESID 150 (D): N 120.771 120.771 119.153 1.618 RESID 150 (D): HA 4.901 4.901 4.963 -0.062 RESID 150 (D): C 171.523 171.523 174.112 -2.589 RESID 150 (D): CA 50.774 50.774 52.132 -1.358 RESID 150 (D): CB 40.618 40.618 44.303 -3.685 RESID 150 (D): H 8.049 8.049 7.870 0.179 RESID 151 (I): N 122.426 122.426 121.152 1.274 RESID 151 (I): HA 3.432 3.432 3.811 -0.379 RESID 151 (I): C 173.911 173.911 175.771 -1.860 RESID 151 (I): CA 58.923 58.923 60.913 -1.990 RESID 151 (I): CB 36.323 36.323 38.215 -1.892 RESID 151 (I): H 8.167 8.167 8.213 -0.046 RESID 152 (L): N 130.060 130.060 129.347 0.713 RESID 152 (L): HA 4.347 4.347 4.376 -0.029 RESID 152 (L): C 171.941 171.941 175.609 -3.668 RESID 152 (L): CA 50.434 50.434 53.652 -3.218 RESID 152 (L): CB 39.131 39.131 42.198 -3.067 RESID 152 (L): H 8.879 8.879 8.715 0.164 RESID 153 (D): N 123.724 123.724 123.639 0.085 RESID 153 (D): HA 4.401 4.401 4.507 -0.106 RESID 153 (D): C 173.776 173.776 177.343 -3.567 RESID 153 (D): CA 51.498 51.498 54.003 -2.505 RESID 153 (D): CB 39.232 39.232 41.955 -2.723 RESID 153 (D): H 8.263 8.263 8.483 -0.220 RESID 154 (S): N 118.520 118.520 122.319 -3.799 RESID 154 (S): HA 3.946 3.946 4.300 -0.354 RESID 154 (S): C 171.147 171.147 174.600 -3.453 RESID 154 (S): CA 57.414 57.414 60.666 -3.252 RESID 154 (S): CB 60.625 60.625 62.904 -2.279 RESID 154 (S): H 8.148 8.148 8.830 -0.682 RESID 155 (N): N 117.858 117.858 118.086 -0.228 RESID 155 (N): HA 4.669 4.669 4.811 -0.142 RESID 155 (N): C 173.214 173.214 174.885 -1.671 RESID 155 (N): CA 50.617 50.617 52.808 -2.191 RESID 155 (N): CB 36.386 36.386 39.667 -3.281 RESID 155 (N): H 8.447 8.447 8.146 0.301 RESID 156 (R): N 120.412 120.412 120.890 -0.478 RESID 156 (R): HA 4.275 4.275 4.276 -0.001 RESID 156 (R): C 173.254 173.254 176.178 -2.924 RESID 156 (R): CA 54.165 54.165 56.953 -2.788 RESID 156 (R): CB 28.513 28.513 30.573 -2.060 RESID 156 (R): H 7.573 7.573 7.689 -0.116 RESID 157 (T): N 111.331 111.331 112.017 -0.686 RESID 157 (T): HA 4.299 4.299 4.414 -0.115 RESID 157 (T): C 171.802 171.802 174.817 -3.015 RESID 157 (T): CA 58.545 58.545 61.098 -2.553 RESID 157 (T): CB 66.406 66.406 68.536 -2.130 RESID 157 (T): H 8.074 8.074 8.286 -0.212 RESID 158 (Q): N 121.132 121.132 120.996 0.136 RESID 158 (Q): HA 4.300 4.300 4.551 -0.251 RESID 158 (Q): C 171.791 171.791 175.566 -3.775 RESID 158 (Q): CA 54.040 54.040 56.185 -2.145 RESID 158 (Q): CB 28.518 28.518 30.486 -1.968 RESID 158 (Q): H 7.212 7.212 7.726 -0.514 RESID 159 (S): N 116.035 116.035 114.663 1.372 RESID 159 (S): HA 4.914 4.914 5.145 -0.231 RESID 159 (S): C 172.686 172.686 176.625 -3.939 RESID 159 (S): CA 53.828 53.828 56.670 -2.842 RESID 159 (S): CB 63.291 63.291 65.313 -2.022 RESID 159 (S): H 8.675 8.675 9.265 -0.590 RESID 160 (L): N 117.232 117.232 122.030 -4.798 RESID 160 (L): HA 3.750 3.750 3.887 -0.137 RESID 160 (L): C 176.536 176.536 178.462 -1.926 RESID 160 (L): CA 55.384 55.384 58.273 -2.889 RESID 160 (L): CB 36.695 36.695 41.098 -4.403 RESID 160 (L): H 8.165 8.165 8.651 -0.486 RESID 161 (K): N 117.371 117.371 117.389 -0.018 RESID 161 (K): HA 3.996 3.996 4.096 -0.100 RESID 161 (K): C 177.885 177.885 178.312 -0.427 RESID 161 (K): CA 56.215 56.215 58.661 -2.446 RESID 161 (K): CB 30.046 30.046 31.913 -1.867 RESID 161 (K): H 8.279 8.279 8.111 0.168 RESID 162 (E): N 121.556 121.556 119.294 2.262 RESID 162 (E): HA 3.888 3.888 4.160 -0.272 RESID 162 (E): C 175.783 175.783 177.773 -1.990 RESID 162 (E): CA 56.189 56.189 58.080 -1.891 RESID 162 (E): CB 27.097 27.097 29.390 -2.293 RESID 162 (E): H 7.785 7.785 7.651 0.134 RESID 163 (L): N 118.309 118.309 116.817 1.492 RESID 163 (L): HA 4.077 4.077 4.417 -0.340 RESID 163 (L): C 174.035 174.035 177.419 -3.384 RESID 163 (L): CA 52.855 52.855 54.789 -1.935 RESID 163 (L): CB 39.739 39.739 42.272 -2.533 RESID 163 (L): H 7.761 7.761 7.297 0.464 RESID 164 (G): N 105.113 105.113 105.820 -0.707 RESID 164 (G): C 171.419 171.419 174.141 -2.722 RESID 164 (G): CA 42.400 42.400 45.044 -2.644 RESID 164 (G): H 7.541 7.541 7.416 0.125 RESID 165 (L): N 119.694 119.694 121.173 -1.479 RESID 165 (L): HA 4.099 4.099 4.784 -0.685 RESID 165 (L): C 173.046 173.046 176.457 -3.411 RESID 165 (L): CA 53.143 53.143 54.962 -1.819 RESID 165 (L): CB 39.851 39.851 42.458 -2.607 RESID 165 (L): H 7.092 7.092 7.509 -0.417 RESID 166 (K): N 120.238 120.238 120.136 0.102 RESID 166 (K): HA 4.479 4.479 4.770 -0.291 RESID 166 (K): C 172.130 172.130 176.715 -4.585 RESID 166 (K): CA 51.673 51.673 54.734 -3.061 RESID 166 (K): CB 32.767 32.767 34.776 -2.009 RESID 166 (K): H 8.762 8.762 9.084 -0.322 RESID 167 (T): N 112.584 112.584 113.723 -1.139 RESID 167 (T): HA 4.099 4.099 4.314 -0.215 RESID 167 (T): C 171.075 171.075 174.586 -3.511 RESID 167 (T): CA 61.596 61.596 64.002 -2.406 RESID 167 (T): CB 66.846 66.846 68.647 -1.801 RESID 167 (T): H 8.193 8.193 8.688 -0.495 RESID 168 (D): N 120.502 120.502 118.494 2.008 RESID 168 (D): HA 4.449 4.449 4.738 -0.289 RESID 168 (D): C 172.811 172.811 175.169 -2.358 RESID 168 (D): CA 53.643 53.643 53.634 0.009 RESID 168 (D): CB 36.760 36.760 41.215 -4.455 RESID 168 (D): H 8.875 8.875 8.214 0.661 RESID 169 (D): N 121.364 121.364 120.327 1.037 RESID 169 (D): HA 4.816 4.816 4.962 -0.146 RESID 169 (D): C 171.282 171.282 174.727 -3.445 RESID 169 (D): CA 52.436 52.436 54.099 -1.663 RESID 169 (D): CB 40.506 40.506 42.995 -2.489 RESID 169 (D): H 7.871 7.871 7.889 -0.018 RESID 170 (L): N 121.018 121.018 122.506 -1.488 RESID 170 (L): HA 5.205 5.205 5.282 -0.077 RESID 170 (L): C 173.496 173.496 175.119 -1.623 RESID 170 (L): CA 50.766 50.766 53.947 -3.181 RESID 170 (L): CB 42.906 42.906 44.783 -1.877 RESID 170 (L): H 8.097 8.097 8.559 -0.462 RESID 171 (L): N 124.862 124.862 124.657 0.205 RESID 171 (L): HA 5.173 5.173 5.044 0.129 RESID 171 (L): C 172.309 172.309 175.345 -3.036 RESID 171 (L): CA 50.683 50.683 52.896 -2.213 RESID 171 (L): CB 42.003 42.003 44.395 -2.392 RESID 171 (L): H 8.832 8.832 9.116 -0.284 RESID 172 (L): N 120.993 120.993 122.205 -1.212 RESID 172 (L): HA 5.442 5.442 5.338 0.104 RESID 172 (L): C 173.470 173.470 176.158 -2.688 RESID 172 (L): CA 50.643 50.643 53.447 -2.804 RESID 172 (L): CB 42.887 42.887 45.210 -2.323 RESID 172 (L): H 8.749 8.749 8.865 -0.116 RESID 173 (I): N 122.853 122.853 122.702 0.151 RESID 173 (I): HA 4.767 4.767 4.814 -0.047 RESID 173 (I): C 172.167 172.167 174.768 -2.601 RESID 173 (I): CA 58.772 58.772 59.603 -0.831 RESID 173 (I): CB 37.255 37.255 37.430 -0.175 RESID 173 (I): H 8.995 8.995 8.698 0.297 RESID 174 (R): N 123.857 123.857 125.928 -2.071 RESID 174 (R): HA 4.677 4.677 4.799 -0.122 RESID 174 (R): C 172.976 172.976 175.318 -2.342 RESID 174 (R): CA 51.432 51.432 54.077 -2.645 RESID 174 (R): CB 32.071 32.071 34.890 -2.819 RESID 174 (R): H 8.719 8.719 9.168 -0.449 RESID 175 (G): N 107.316 107.316 107.145 0.171 RESID 175 (G): C 171.907 171.907 173.854 -1.947 RESID 175 (G): CA 42.856 42.856 43.940 -1.084 RESID 175 (G): H 8.819 8.819 8.600 0.219 RESID 176 (K): N 123.236 123.236 122.464 0.772 RESID 176 (K): HA 4.186 4.186 4.237 -0.051 RESID 176 (K): C 174.264 174.264 177.244 -2.980 RESID 176 (K): CA 54.457 54.457 56.135 -1.678 RESID 176 (K): CB 30.881 30.881 31.823 -0.942 RESID 176 (K): H 7.892 7.892 8.354 -0.462 RESID 177 (I): N 123.107 123.107 124.331 -1.224 RESID 177 (I): HA 4.125 4.125 4.046 0.079 RESID 177 (I): C 173.624 173.624 176.602 -2.978 RESID 177 (I): CA 58.457 58.457 62.169 -3.712 RESID 177 (I): CB 35.974 35.974 38.552 -2.578 RESID 177 (I): H 8.336 8.336 8.603 -0.267 RESID 178 (S): N 119.794 119.794 113.734 6.060 RESID 178 (S): HA 4.412 4.412 4.132 0.280 RESID 178 (S): C 171.390 171.390 174.938 -3.548 RESID 178 (S): CA 55.133 55.133 58.319 -3.186 RESID 178 (S): CB 61.209 61.209 62.968 -1.760 RESID 178 (S): H 8.321 8.321 8.315 0.006 RESID 179 (N): N 121.785 121.785 117.912 3.873 RESID 179 (N): HA 4.739 4.739 4.555 0.184 RESID 179 (N): C 171.591 171.591 175.346 -3.755 RESID 179 (N): CA 50.627 50.627 54.760 -4.133 RESID 179 (N): CB 36.475 36.475 38.958 -2.483 RESID 179 (N): H 8.434 8.434 8.445 -0.011 N HA C CA CB H RESID 97 (E): -0.105 -0.174 -1.998 -2.705 -2.432 0.022 RESID 98 (G): 3.870 ----- -2.596 -2.375 ----- 0.324 RESID 99 (R): 4.540 0.230 -1.099 -2.675 -0.115 -0.186 RESID 100 (H): 4.635 -0.019 -4.579 -3.232 -2.380 0.520 RESID 101 (M): -0.018 -0.223 -4.072 -2.450 -3.078 -0.009 RESID 102 (D): -0.743 0.133 -2.542 -3.667 -2.468 -0.055 RESID 103 (L): -4.173 0.224 -3.050 -3.090 -0.604 0.120 RESID 104 (T): -2.858 0.030 -4.158 -2.820 -2.050 -0.187 RESID 105 (I): -1.730 0.356 -3.114 -3.147 -2.047 0.811 RESID 106 (S): 0.530 0.027 -2.237 -4.152 -5.091 -0.108 RESID 107 (N): 1.660 0.100 -2.486 -2.753 -2.170 -0.233 RESID 108 (E): -1.008 -0.003 -2.115 -3.261 -1.697 0.482 RESID 109 (L): 1.073 0.034 -1.553 -2.214 -4.613 0.816 RESID 110 (T): -0.628 -0.113 -2.062 -3.433 -2.969 -0.358 RESID 111 (G): 1.342 ----- -3.258 -2.317 ----- -0.096 RESID 112 (E): -0.857 -0.291 -3.636 -2.168 -1.254 -0.493 RESID 113 (I): 1.245 0.292 -3.528 -2.331 -1.236 -0.104 RESID 114 (Y): 1.421 0.062 -4.799 -3.664 -2.284 0.420 RESID 115 (G): 1.615 ----- -3.658 -3.215 ----- -0.348 RESID 116 (P): ----- 0.094 -2.331 -2.991 -0.373 ----- RESID 117 (I): 2.706 -0.241 -3.822 -2.463 -3.291 0.791 RESID 118 (E): -0.731 0.488 -2.187 -3.592 -1.786 -0.322 RESID 119 (V): -0.394 0.159 -2.284 -3.598 -2.926 0.252 RESID 120 (S): -0.839 -0.963 -2.927 -2.442 -4.433 -0.544 RESID 121 (E): 2.092 0.044 -4.559 -3.902 -2.998 -0.024 RESID 122 (D): -0.128 0.032 -2.954 -1.351 -1.188 -0.331 RESID 123 (M): 1.173 -0.315 -2.705 -2.630 -2.043 -0.040 RESID 124 (A): 1.103 -0.392 -0.513 -2.103 -3.496 0.415 RESID 125 (L): 2.525 -0.269 -2.667 -2.706 -4.647 -0.351 RESID 126 (T): -2.973 -0.341 -1.735 -2.874 -3.175 -0.272 RESID 127 (D): -1.107 0.073 -2.125 -2.522 -2.333 -0.854 RESID 128 (L): 2.644 0.041 -2.612 -2.581 -4.083 -0.336 RESID 129 (I): 0.553 -0.495 -2.872 -3.711 -4.239 0.665 RESID 130 (A): -1.948 0.218 -1.375 -2.565 -3.276 -0.531 RESID 131 (L): 2.402 0.009 -2.430 -1.793 -2.739 -0.264 RESID 132 (L): -0.469 -0.203 -1.270 -2.923 -3.063 0.293 RESID 133 (Q): 2.753 0.388 -3.744 -3.068 -1.609 0.296 RESID 134 (A): -0.086 -0.023 -1.312 -2.000 -2.457 0.041 RESID 135 (D): -4.200 0.150 -2.271 -2.820 -1.958 -0.197 RESID 136 (C): -3.039 -0.061 -3.754 -4.628 -1.898 0.053 RESID 137 (G): -0.623 ----- -2.256 -2.054 ----- 0.125 RESID 138 (F): -1.433 -0.159 -3.206 -1.640 -1.064 -0.623 RESID 139 (D): 5.244 0.052 -2.710 -3.198 -2.419 2.573 RESID 140 (K): -0.582 0.316 -2.698 -2.025 -1.697 0.554 RESID 141 (T): 1.031 -0.121 -2.713 -2.988 -2.816 0.121 RESID 142 (K): -0.581 -0.071 -2.660 -2.776 -0.732 -0.512 RESID 143 (H): 4.350 0.333 -2.590 -4.001 -0.093 -0.112 RESID 144 (D): -0.905 -0.123 -3.085 -2.309 -1.240 -0.137 RESID 145 (L): -0.989 0.049 -2.628 -3.373 -2.499 0.271 RESID 146 (Y): -1.435 -0.504 -1.554 -2.087 -2.587 0.301 RESID 147 (Y): -3.442 0.063 -2.385 -3.596 -4.574 -0.330 RESID 148 (N): 0.948 -0.111 -3.105 -1.583 -3.949 0.250 RESID 149 (M): 4.478 0.212 -2.483 -3.576 -1.393 0.028 RESID 150 (D): 1.618 -0.062 -2.589 -1.358 -3.685 0.179 RESID 151 (I): 1.274 -0.379 -1.860 -1.990 -1.892 -0.046 RESID 152 (L): 0.713 -0.029 -3.668 -3.218 -3.067 0.164 RESID 153 (D): 0.085 -0.106 -3.567 -2.505 -2.723 -0.220 RESID 154 (S): -3.799 -0.354 -3.453 -3.252 -2.279 -0.682 RESID 155 (N): -0.228 -0.142 -1.671 -2.191 -3.281 0.301 RESID 156 (R): -0.478 -0.001 -2.924 -2.788 -2.060 -0.116 RESID 157 (T): -0.686 -0.115 -3.015 -2.553 -2.130 -0.212 RESID 158 (Q): 0.136 -0.251 -3.775 -2.145 -1.968 -0.514 RESID 159 (S): 1.372 -0.231 -3.939 -2.842 -2.022 -0.590 RESID 160 (L): -4.798 -0.137 -1.926 -2.889 -4.403 -0.486 RESID 161 (K): -0.018 -0.100 -0.427 -2.446 -1.867 0.168 RESID 162 (E): 2.262 -0.272 -1.990 -1.891 -2.293 0.134 RESID 163 (L): 1.492 -0.340 -3.384 -1.935 -2.533 0.464 RESID 164 (G): -0.707 ----- -2.722 -2.644 ----- 0.125 RESID 165 (L): -1.479 -0.685 -3.411 -1.819 -2.607 -0.417 RESID 166 (K): 0.102 -0.291 -4.585 -3.061 -2.009 -0.322 RESID 167 (T): -1.139 -0.215 -3.511 -2.406 -1.801 -0.495 RESID 168 (D): 2.008 -0.289 -2.358 0.009 -4.455 0.661 RESID 169 (D): 1.037 -0.146 -3.445 -1.663 -2.489 -0.018 RESID 170 (L): -1.488 -0.077 -1.623 -3.181 -1.877 -0.462 RESID 171 (L): 0.205 0.129 -3.036 -2.213 -2.392 -0.284 RESID 172 (L): -1.212 0.104 -2.688 -2.804 -2.323 -0.116 RESID 173 (I): 0.151 -0.047 -2.601 -0.831 -0.175 0.297 RESID 174 (R): -2.071 -0.122 -2.342 -2.645 -2.819 -0.449 RESID 175 (G): 0.171 ----- -1.947 -1.084 ----- 0.219 RESID 176 (K): 0.772 -0.051 -2.980 -1.678 -0.942 -0.462 RESID 177 (I): -1.224 0.079 -2.978 -3.712 -2.578 -0.267 RESID 178 (S): 6.060 0.280 -3.548 -3.186 -1.760 0.006 RESID 179 (N): 3.873 0.184 -3.755 -4.133 -2.483 -0.011 DATA CS_STAT_INFO N RMS: 2.188 ppm Count: 83 Average Difference: -0.244 +/- 2.187 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 90 Average Difference: 0.059 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 2.896 ppm Count: 84 Average Difference: 2.759 +/- 0.886 ppm DATA CS_STAT_INFO CA RMS: 2.778 ppm Count: 84 Average Difference: 2.665 +/- 0.787 ppm DATA CS_STAT_INFO CB RMS: 2.662 ppm Count: 78 Average Difference: 2.427 +/- 1.099 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 83 Average Difference: 0.010 +/- 0.467 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 122.855 0.514 RESID 96 (I): HA 4.028 4.028 3.767 0.261 RESID 96 (I): C 173.090 173.090 176.714 -3.624 RESID 96 (I): CA 58.179 58.179 61.284 -3.105 RESID 96 (I): CB 35.986 35.986 38.454 -2.468 RESID 96 (I): H 7.966 7.966 8.339 -0.373 RESID 97 (E): N 125.407 125.407 120.777 4.630 RESID 97 (E): HA 4.223 4.223 3.925 0.298 RESID 97 (E): C 173.962 173.962 178.138 -4.176 RESID 97 (E): CA 53.771 53.771 57.904 -4.133 RESID 97 (E): CB 27.694 27.694 29.470 -1.776 RESID 97 (E): H 8.445 8.445 8.859 -0.414 RESID 98 (G): N 110.529 110.529 108.334 2.195 RESID 98 (G): C 171.069 171.069 175.245 -4.176 RESID 98 (G): CA 42.322 42.322 46.117 -3.795 RESID 98 (G): H 8.333 8.333 8.482 -0.149 RESID 99 (R): N 120.647 120.647 121.227 -0.580 RESID 99 (R): HA 4.193 4.193 4.087 0.106 RESID 99 (R): C 173.490 173.490 175.926 -2.436 RESID 99 (R): CA 53.749 53.749 58.444 -4.695 RESID 99 (R): CB 27.949 27.949 30.908 -2.959 RESID 99 (R): H 8.388 8.388 7.749 0.639 RESID 100 (H): N 120.797 120.797 116.104 4.693 RESID 100 (H): HA 5.215 5.215 5.514 -0.299 RESID 100 (H): C 170.919 170.919 173.587 -2.668 RESID 100 (H): CA 51.853 51.853 53.875 -2.022 RESID 100 (H): CB 28.876 28.876 33.372 -4.496 RESID 100 (H): H 8.427 8.427 7.645 0.782 RESID 101 (M): N 118.999 118.999 119.343 -0.344 RESID 101 (M): HA 4.600 4.600 4.827 -0.228 RESID 101 (M): C 170.000 170.000 173.564 -3.564 RESID 101 (M): CA 51.785 51.785 54.248 -2.463 RESID 101 (M): CB 33.540 33.540 36.742 -3.202 RESID 101 (M): H 9.123 9.123 9.141 -0.018 RESID 102 (D): N 122.054 122.054 122.209 -0.155 RESID 102 (D): HA 5.491 5.491 5.461 0.030 RESID 102 (D): C 173.413 173.413 175.478 -2.065 RESID 102 (D): CA 50.320 50.320 53.259 -2.939 RESID 102 (D): CB 39.722 39.722 42.734 -3.012 RESID 102 (D): H 8.469 8.469 8.534 -0.065 RESID 103 (L): N 122.521 122.521 125.880 -3.359 RESID 103 (L): HA 5.046 5.046 4.886 0.160 RESID 103 (L): C 173.374 173.374 176.482 -3.108 RESID 103 (L): CA 50.607 50.607 53.564 -2.957 RESID 103 (L): CB 43.482 43.482 44.770 -1.288 RESID 103 (L): H 8.906 8.906 8.864 0.042 RESID 104 (T): N 118.388 118.388 120.409 -2.021 RESID 104 (T): HA 4.742 4.742 4.806 -0.064 RESID 104 (T): C 169.447 169.447 173.385 -3.938 RESID 104 (T): CA 59.633 59.633 61.911 -2.278 RESID 104 (T): CB 67.582 67.582 70.260 -2.678 RESID 104 (T): H 8.252 8.252 8.273 -0.021 RESID 105 (I): N 125.507 125.507 125.789 -0.282 RESID 105 (I): HA 5.101 5.101 4.719 0.382 RESID 105 (I): C 172.181 172.181 174.768 -2.587 RESID 105 (I): CA 55.943 55.943 59.040 -3.097 RESID 105 (I): CB 37.062 37.062 39.670 -2.608 RESID 105 (I): H 8.899 8.899 8.481 0.418 RESID 106 (S): N 121.089 121.089 121.043 0.046 RESID 106 (S): HA 5.069 5.069 4.918 0.151 RESID 106 (S): C 170.721 170.721 173.066 -2.345 RESID 106 (S): CA 52.959 52.959 56.486 -3.527 RESID 106 (S): CB 61.679 61.679 64.834 -3.155 RESID 106 (S): H 9.002 9.002 9.205 -0.203 RESID 107 (N): N 125.868 125.868 128.372 -2.504 RESID 107 (N): HA 4.979 4.979 4.778 0.201 RESID 107 (N): C 172.989 172.989 175.615 -2.626 RESID 107 (N): CA 49.736 49.736 52.203 -2.467 RESID 107 (N): CB 36.444 36.444 37.926 -1.482 RESID 107 (N): H 8.925 8.925 9.075 -0.150 RESID 108 (E): N 125.394 125.394 122.398 2.996 RESID 108 (E): HA 4.056 4.056 4.089 -0.033 RESID 108 (E): C 175.116 175.116 177.003 -1.887 RESID 108 (E): CA 55.648 55.648 58.070 -2.422 RESID 108 (E): CB 27.700 27.700 28.917 -1.217 RESID 108 (E): H 8.812 8.812 8.126 0.686 RESID 109 (L): N 118.962 118.962 117.591 1.371 RESID 109 (L): HA 4.237 4.237 4.247 -0.010 RESID 109 (L): C 176.749 176.749 178.535 -1.786 RESID 109 (L): CA 54.582 54.582 56.718 -2.136 RESID 109 (L): CB 37.973 37.973 42.440 -4.467 RESID 109 (L): H 8.451 8.451 8.061 0.390 RESID 110 (T): N 106.273 106.273 107.987 -1.714 RESID 110 (T): HA 4.347 4.347 4.401 -0.054 RESID 110 (T): C 173.847 173.847 176.099 -2.252 RESID 110 (T): CA 58.381 58.381 61.950 -3.569 RESID 110 (T): CB 67.866 67.866 71.376 -3.510 RESID 110 (T): H 7.277 7.277 7.821 -0.544 RESID 111 (G): N 111.840 111.840 112.423 -0.583 RESID 111 (G): C 171.299 171.299 173.879 -2.580 RESID 111 (G): CA 42.965 42.965 45.302 -2.337 RESID 111 (G): H 8.277 8.277 8.469 -0.192 RESID 112 (E): N 119.781 119.781 119.935 -0.154 RESID 112 (E): HA 4.164 4.164 4.588 -0.424 RESID 112 (E): C 171.995 171.995 175.421 -3.426 RESID 112 (E): CA 53.639 53.639 54.968 -1.329 RESID 112 (E): CB 29.521 29.521 31.415 -1.894 RESID 112 (E): H 7.529 7.529 7.776 -0.247 RESID 113 (I): N 122.444 122.444 121.954 0.490 RESID 113 (I): HA 4.703 4.703 4.638 0.065 RESID 113 (I): C 172.266 172.266 175.961 -3.695 RESID 113 (I): CA 56.970 56.970 59.038 -2.068 RESID 113 (I): CB 37.026 37.026 37.792 -0.766 RESID 113 (I): H 8.171 8.171 8.433 -0.262 RESID 114 (Y): N 128.112 128.112 127.519 0.593 RESID 114 (Y): HA 4.770 4.770 4.656 0.114 RESID 114 (Y): C 171.658 171.658 176.610 -4.952 RESID 114 (Y): CA 53.773 53.773 58.210 -4.437 RESID 114 (Y): CB 38.812 38.812 40.876 -2.064 RESID 114 (Y): H 9.437 9.437 9.062 0.375 RESID 115 (G): N 110.310 110.310 108.466 1.844 RESID 115 (G): C 168.928 168.928 172.526 -3.598 RESID 115 (G): CA 40.748 40.748 43.966 -3.218 RESID 115 (G): H 8.382 8.382 8.777 -0.395 RESID 116 (P): HA 4.636 4.636 4.688 -0.052 RESID 116 (P): C 173.928 173.928 176.294 -2.366 RESID 116 (P): CA 59.684 59.684 62.667 -2.983 RESID 116 (P): CB 31.606 31.606 31.844 -0.238 RESID 117 (I): N 123.634 123.634 121.006 2.628 RESID 117 (I): HA 4.341 4.341 4.602 -0.261 RESID 117 (I): C 171.195 171.195 174.882 -3.687 RESID 117 (I): CA 57.024 57.024 59.711 -2.687 RESID 117 (I): CB 37.275 37.275 39.941 -2.666 RESID 117 (I): H 9.534 9.534 8.819 0.715 RESID 118 (E): N 125.901 125.901 127.017 -1.116 RESID 118 (E): HA 5.016 5.016 4.692 0.324 RESID 118 (E): C 173.573 173.573 175.592 -2.019 RESID 118 (E): CA 52.809 52.809 55.189 -2.380 RESID 118 (E): CB 27.887 27.887 28.918 -1.031 RESID 118 (E): H 8.296 8.296 8.573 -0.277 RESID 119 (V): N 119.239 119.239 117.425 1.814 RESID 119 (V): HA 4.615 4.615 4.549 0.066 RESID 119 (V): C 172.108 172.108 174.497 -2.389 RESID 119 (V): CA 55.743 55.743 59.164 -3.421 RESID 119 (V): CB 32.959 32.959 35.541 -2.582 RESID 119 (V): H 8.979 8.979 8.757 0.222 RESID 120 (S): N 114.845 114.845 115.113 -0.268 RESID 120 (S): HA 4.383 4.383 5.231 -0.848 RESID 120 (S): C 173.572 173.572 176.095 -2.523 RESID 120 (S): CA 54.569 54.569 56.721 -2.152 RESID 120 (S): CB 61.278 61.278 66.440 -5.162 RESID 120 (S): H 8.171 8.171 8.686 -0.515 RESID 121 (E): N 124.493 124.493 123.299 1.194 RESID 121 (E): HA 4.033 4.033 3.984 0.049 RESID 121 (E): C 171.865 171.865 177.212 -5.347 RESID 121 (E): CA 55.546 55.546 59.346 -3.800 RESID 121 (E): CB 26.688 26.688 29.533 -2.845 RESID 121 (E): H 8.474 8.474 8.927 -0.453 RESID 122 (D): N 114.875 114.875 118.597 -3.722 RESID 122 (D): HA 4.643 4.643 4.658 -0.015 RESID 122 (D): C 172.956 172.956 175.600 -2.644 RESID 122 (D): CA 51.240 51.240 53.707 -2.467 RESID 122 (D): CB 38.661 38.661 41.105 -2.444 RESID 122 (D): H 7.755 7.755 8.342 -0.587 RESID 123 (M): N 122.256 122.256 120.901 1.355 RESID 123 (M): HA 3.990 3.990 4.277 -0.287 RESID 123 (M): C 172.097 172.097 174.488 -2.391 RESID 123 (M): CA 53.909 53.909 56.429 -2.521 RESID 123 (M): CB 31.724 31.724 33.767 -2.043 RESID 123 (M): H 7.401 7.401 7.587 -0.186 RESID 124 (A): N 127.989 127.989 126.918 1.071 RESID 124 (A): HA 4.185 4.185 4.614 -0.429 RESID 124 (A): C 177.582 177.582 177.739 -0.157 RESID 124 (A): CA 49.111 49.111 51.187 -2.076 RESID 124 (A): CB 16.897 16.897 20.209 -3.312 RESID 124 (A): H 8.852 8.852 8.392 0.460 RESID 125 (L): N 124.744 124.744 122.409 2.335 RESID 125 (L): HA 3.810 3.810 4.042 -0.232 RESID 125 (L): C 175.807 175.807 178.367 -2.560 RESID 125 (L): CA 55.705 55.705 58.260 -2.555 RESID 125 (L): CB 37.002 37.002 42.089 -5.087 RESID 125 (L): H 8.624 8.624 9.027 -0.403 RESID 126 (T): N 107.639 107.639 109.025 -1.386 RESID 126 (T): HA 3.747 3.747 3.995 -0.248 RESID 126 (T): C 174.479 174.479 176.000 -1.521 RESID 126 (T): CA 62.482 62.482 65.930 -3.448 RESID 126 (T): CB 65.431 65.431 68.153 -2.722 RESID 126 (T): H 7.704 7.704 8.484 -0.780 RESID 127 (D): N 121.897 121.897 122.901 -1.004 RESID 127 (D): HA 4.600 4.600 4.566 0.034 RESID 127 (D): C 175.970 175.970 178.280 -2.310 RESID 127 (D): CA 54.281 54.281 56.658 -2.377 RESID 127 (D): CB 37.779 37.779 40.155 -2.376 RESID 127 (D): H 7.020 7.020 7.432 -0.412 RESID 128 (L): N 125.095 125.095 122.617 2.478 RESID 128 (L): HA 4.093 4.093 4.058 0.035 RESID 128 (L): C 175.625 175.625 178.254 -2.629 RESID 128 (L): CA 55.275 55.275 57.839 -2.564 RESID 128 (L): CB 37.801 37.801 41.895 -4.094 RESID 128 (L): H 7.775 7.775 8.107 -0.332 RESID 129 (I): N 119.087 119.087 118.550 0.537 RESID 129 (I): HA 3.171 3.171 3.672 -0.501 RESID 129 (I): C 174.699 174.699 177.620 -2.921 RESID 129 (I): CA 61.600 61.600 65.465 -3.865 RESID 129 (I): CB 33.160 33.160 37.357 -4.197 RESID 129 (I): H 8.506 8.506 8.512 -0.006 RESID 130 (A): N 121.150 121.150 123.149 -1.999 RESID 130 (A): HA 4.229 4.229 4.054 0.175 RESID 130 (A): C 178.076 178.076 179.545 -1.469 RESID 130 (A): CA 52.675 52.675 55.222 -2.547 RESID 130 (A): CB 15.091 15.091 18.026 -2.935 RESID 130 (A): H 7.414 7.414 7.793 -0.379 RESID 131 (L): N 122.122 122.122 119.737 2.385 RESID 131 (L): HA 4.133 4.133 4.043 0.090 RESID 131 (L): C 175.953 175.953 178.538 -2.585 RESID 131 (L): CA 55.738 55.738 57.862 -2.124 RESID 131 (L): CB 39.175 39.175 42.211 -3.036 RESID 131 (L): H 7.411 7.411 7.764 -0.353 RESID 132 (L): N 118.373 118.373 118.917 -0.544 RESID 132 (L): HA 3.720 3.720 3.924 -0.204 RESID 132 (L): C 178.439 178.439 179.667 -1.228 RESID 132 (L): CA 54.750 54.750 57.704 -2.954 RESID 132 (L): CB 37.945 37.945 41.387 -3.442 RESID 132 (L): H 8.393 8.393 8.196 0.197 RESID 133 (Q): N 121.342 121.342 118.484 2.858 RESID 133 (Q): HA 4.671 4.671 4.222 0.449 RESID 133 (Q): C 174.767 174.767 178.494 -3.727 RESID 133 (Q): CA 55.942 55.942 58.923 -2.981 RESID 133 (Q): CB 26.894 26.894 28.564 -1.670 RESID 133 (Q): H 8.879 8.879 8.648 0.231 RESID 134 (A): N 121.096 121.096 121.320 -0.224 RESID 134 (A): HA 4.157 4.157 4.180 -0.023 RESID 134 (A): C 177.346 177.346 178.659 -1.313 RESID 134 (A): CA 52.093 52.093 54.136 -2.043 RESID 134 (A): CB 16.159 16.159 18.663 -2.504 RESID 134 (A): H 7.446 7.446 7.380 0.066 RESID 135 (D): N 114.176 114.176 118.002 -3.826 RESID 135 (D): HA 4.781 4.781 4.568 0.213 RESID 135 (D): C 175.627 175.627 177.732 -2.105 RESID 135 (D): CA 53.144 53.144 56.786 -3.642 RESID 135 (D): CB 40.130 40.130 42.182 -2.052 RESID 135 (D): H 8.422 8.422 8.602 -0.180 RESID 136 (C): N 114.632 114.632 116.548 -1.916 RESID 136 (C): HA 4.115 4.115 3.706 0.409 RESID 136 (C): C 171.829 171.829 175.698 -3.869 RESID 136 (C): CA 54.206 54.206 59.191 -4.986 RESID 136 (C): CB 26.851 26.851 27.411 -0.560 RESID 136 (C): H 7.675 7.675 7.541 0.134 RESID 137 (G): N 106.852 106.852 107.519 -0.667 RESID 137 (G): C 171.901 171.901 174.156 -2.255 RESID 137 (G): CA 43.718 43.718 45.737 -2.019 RESID 137 (G): H 7.829 7.829 7.684 0.145 RESID 138 (F): N 120.603 120.603 121.803 -1.200 RESID 138 (F): HA 4.484 4.484 4.385 0.099 RESID 138 (F): C 171.363 171.363 174.351 -2.988 RESID 138 (F): CA 55.646 55.646 57.109 -1.463 RESID 138 (F): CB 38.335 38.335 39.281 -0.946 RESID 138 (F): H 7.339 7.339 7.916 -0.577 RESID 139 (D): N 133.493 133.493 128.706 4.787 RESID 139 (D): HA 4.649 4.649 4.583 0.066 RESID 139 (D): C 173.524 173.524 176.379 -2.855 RESID 139 (D): CA 49.009 49.009 52.398 -3.389 RESID 139 (D): CB 39.445 39.445 41.752 -2.307 RESID 139 (D): H 10.624 10.624 8.142 2.482 RESID 140 (K): N 124.540 124.540 125.668 -1.128 RESID 140 (K): HA 3.972 3.972 3.700 0.272 RESID 140 (K): C 174.182 174.182 176.747 -2.565 RESID 140 (K): CA 55.738 55.738 57.792 -2.054 RESID 140 (K): CB 29.829 29.829 31.587 -1.758 RESID 140 (K): H 8.858 8.858 8.219 0.639 RESID 141 (T): N 109.766 109.766 108.709 1.057 RESID 141 (T): HA 4.200 4.200 4.317 -0.117 RESID 141 (T): C 172.694 172.694 175.340 -2.646 RESID 141 (T): CA 60.690 60.690 63.474 -2.784 RESID 141 (T): CB 66.700 66.700 69.494 -2.794 RESID 141 (T): H 8.477 8.477 8.320 0.157 RESID 142 (K): N 118.834 118.834 119.476 -0.642 RESID 142 (K): HA 4.293 4.293 4.266 0.027 RESID 142 (K): C 173.009 173.009 175.675 -2.666 RESID 142 (K): CA 53.557 53.557 56.704 -3.147 RESID 142 (K): CB 33.173 33.173 34.650 -1.477 RESID 142 (K): H 7.078 7.078 7.532 -0.454 RESID 143 (H): N 121.743 121.743 116.784 4.959 RESID 143 (H): HA 5.411 5.411 5.198 0.213 RESID 143 (H): C 170.614 170.614 173.439 -2.825 RESID 143 (H): CA 51.177 51.177 55.247 -4.070 RESID 143 (H): CB 33.980 33.980 33.907 0.073 RESID 143 (H): H 8.044 8.044 7.947 0.097 RESID 144 (D): N 118.538 118.538 119.518 -0.980 RESID 144 (D): HA 5.194 5.194 5.397 -0.203 RESID 144 (D): C 171.326 171.326 174.443 -3.117 RESID 144 (D): CA 50.729 50.729 53.508 -2.779 RESID 144 (D): CB 44.169 44.169 45.235 -1.066 RESID 144 (D): H 9.037 9.037 9.305 -0.268 RESID 145 (L): N 123.222 123.222 122.277 0.945 RESID 145 (L): HA 5.195 5.195 4.963 0.232 RESID 145 (L): C 172.097 172.097 175.531 -3.434 RESID 145 (L): CA 50.489 50.489 54.148 -3.659 RESID 145 (L): CB 42.073 42.073 44.497 -2.424 RESID 145 (L): H 9.211 9.211 9.055 0.156 RESID 146 (Y): N 124.523 124.523 122.183 2.340 RESID 146 (Y): HA 5.125 5.125 5.545 -0.420 RESID 146 (Y): C 172.960 172.960 174.599 -1.639 RESID 146 (Y): CA 54.224 54.224 56.290 -2.066 RESID 146 (Y): CB 39.521 39.521 41.762 -2.241 RESID 146 (Y): H 9.729 9.729 9.136 0.593 RESID 147 (Y): N 120.278 120.278 123.569 -3.291 RESID 147 (Y): HA 4.981 4.981 4.942 0.039 RESID 147 (Y): C 172.603 172.603 174.717 -2.114 RESID 147 (Y): CA 53.023 53.023 56.503 -3.480 RESID 147 (Y): CB 37.861 37.861 42.270 -4.409 RESID 147 (Y): H 8.847 8.847 9.264 -0.417 RESID 148 (N): N 127.571 127.571 128.158 -0.587 RESID 148 (N): HA 3.931 3.931 4.060 -0.129 RESID 148 (N): C 171.666 171.666 174.661 -2.995 RESID 148 (N): CA 52.146 52.146 53.848 -1.702 RESID 148 (N): CB 33.744 33.744 37.685 -3.941 RESID 148 (N): H 9.240 9.240 9.094 0.146 RESID 149 (M): N 114.800 114.800 109.975 4.825 RESID 149 (M): HA 4.332 4.332 4.258 0.074 RESID 149 (M): C 172.569 172.569 175.119 -2.550 RESID 149 (M): CA 53.375 53.375 57.059 -3.684 RESID 149 (M): CB 29.579 29.579 31.269 -1.690 RESID 149 (M): H 8.435 8.435 8.140 0.295 RESID 150 (D): N 120.771 120.771 120.234 0.537 RESID 150 (D): HA 4.901 4.901 5.034 -0.133 RESID 150 (D): C 171.523 171.523 174.393 -2.870 RESID 150 (D): CA 50.774 50.774 52.668 -1.894 RESID 150 (D): CB 40.618 40.618 44.096 -3.478 RESID 150 (D): H 8.049 8.049 7.790 0.259 RESID 151 (I): N 122.426 122.426 121.172 1.254 RESID 151 (I): HA 3.432 3.432 3.975 -0.543 RESID 151 (I): C 173.911 173.911 175.905 -1.994 RESID 151 (I): CA 58.923 58.923 60.689 -1.766 RESID 151 (I): CB 36.323 36.323 38.374 -2.051 RESID 151 (I): H 8.167 8.167 8.240 -0.073 RESID 152 (L): N 130.060 130.060 129.108 0.952 RESID 152 (L): HA 4.347 4.347 4.313 0.034 RESID 152 (L): C 171.941 171.941 175.801 -3.860 RESID 152 (L): CA 50.434 50.434 54.010 -3.576 RESID 152 (L): CB 39.131 39.131 41.672 -2.541 RESID 152 (L): H 8.879 8.879 8.401 0.478 RESID 153 (D): N 123.724 123.724 123.644 0.080 RESID 153 (D): HA 4.401 4.401 4.499 -0.098 RESID 153 (D): C 173.776 173.776 177.490 -3.714 RESID 153 (D): CA 51.498 51.498 53.871 -2.373 RESID 153 (D): CB 39.232 39.232 41.712 -2.480 RESID 153 (D): H 8.263 8.263 8.233 0.030 RESID 154 (S): N 118.520 118.520 123.561 -5.041 RESID 154 (S): HA 3.946 3.946 4.291 -0.345 RESID 154 (S): C 171.147 171.147 174.998 -3.851 RESID 154 (S): CA 57.414 57.414 60.836 -3.422 RESID 154 (S): CB 60.625 60.625 62.857 -2.232 RESID 154 (S): H 8.148 8.148 8.751 -0.603 RESID 155 (N): N 117.858 117.858 119.756 -1.898 RESID 155 (N): HA 4.669 4.669 4.772 -0.103 RESID 155 (N): C 173.214 173.214 175.230 -2.016 RESID 155 (N): CA 50.617 50.617 53.285 -2.668 RESID 155 (N): CB 36.386 36.386 39.155 -2.769 RESID 155 (N): H 8.447 8.447 8.273 0.174 RESID 156 (R): N 120.412 120.412 120.513 -0.101 RESID 156 (R): HA 4.275 4.275 4.347 -0.072 RESID 156 (R): C 173.254 173.254 175.658 -2.404 RESID 156 (R): CA 54.165 54.165 56.632 -2.466 RESID 156 (R): CB 28.513 28.513 30.901 -2.388 RESID 156 (R): H 7.573 7.573 7.788 -0.215 RESID 157 (T): N 111.331 111.331 115.302 -3.971 RESID 157 (T): HA 4.299 4.299 4.473 -0.174 RESID 157 (T): C 171.802 171.802 174.580 -2.778 RESID 157 (T): CA 58.545 58.545 61.157 -2.612 RESID 157 (T): CB 66.406 66.406 68.560 -2.154 RESID 157 (T): H 8.074 8.074 8.366 -0.292 RESID 158 (Q): N 121.132 121.132 120.518 0.614 RESID 158 (Q): HA 4.300 4.300 4.431 -0.131 RESID 158 (Q): C 171.791 171.791 175.122 -3.331 RESID 158 (Q): CA 54.040 54.040 56.379 -2.339 RESID 158 (Q): CB 28.518 28.518 30.010 -1.492 RESID 158 (Q): H 7.212 7.212 7.919 -0.707 RESID 159 (S): N 116.035 116.035 114.837 1.198 RESID 159 (S): HA 4.914 4.914 5.025 -0.111 RESID 159 (S): C 172.686 172.686 176.748 -4.062 RESID 159 (S): CA 53.828 53.828 57.648 -3.820 RESID 159 (S): CB 63.291 63.291 64.949 -1.658 RESID 159 (S): H 8.675 8.675 8.926 -0.251 RESID 160 (L): N 117.232 117.232 123.949 -6.717 RESID 160 (L): HA 3.750 3.750 3.853 -0.103 RESID 160 (L): C 176.536 176.536 178.132 -1.596 RESID 160 (L): CA 55.384 55.384 58.310 -2.926 RESID 160 (L): CB 36.695 36.695 41.150 -4.455 RESID 160 (L): H 8.165 8.165 8.797 -0.632 RESID 161 (K): N 117.371 117.371 117.796 -0.425 RESID 161 (K): HA 3.996 3.996 4.066 -0.070 RESID 161 (K): C 177.885 177.885 178.504 -0.619 RESID 161 (K): CA 56.215 56.215 58.836 -2.621 RESID 161 (K): CB 30.046 30.046 31.880 -1.834 RESID 161 (K): H 8.279 8.279 8.258 0.021 RESID 162 (E): N 121.556 121.556 119.613 1.943 RESID 162 (E): HA 3.888 3.888 4.153 -0.265 RESID 162 (E): C 175.783 175.783 177.966 -2.183 RESID 162 (E): CA 56.189 56.189 58.281 -2.092 RESID 162 (E): CB 27.097 27.097 29.456 -2.359 RESID 162 (E): H 7.785 7.785 7.802 -0.017 RESID 163 (L): N 118.309 118.309 117.222 1.087 RESID 163 (L): HA 4.077 4.077 4.383 -0.306 RESID 163 (L): C 174.035 174.035 177.416 -3.381 RESID 163 (L): CA 52.855 52.855 55.106 -2.252 RESID 163 (L): CB 39.739 39.739 42.233 -2.494 RESID 163 (L): H 7.761 7.761 7.274 0.487 RESID 164 (G): N 105.113 105.113 106.407 -1.294 RESID 164 (G): C 171.419 171.419 173.842 -2.423 RESID 164 (G): CA 42.400 42.400 45.552 -3.152 RESID 164 (G): H 7.541 7.541 7.687 -0.146 RESID 165 (L): N 119.694 119.694 116.162 3.532 RESID 165 (L): HA 4.099 4.099 5.469 -1.370 RESID 165 (L): C 173.046 173.046 175.406 -2.360 RESID 165 (L): CA 53.143 53.143 53.857 -0.714 RESID 165 (L): CB 39.851 39.851 43.245 -3.394 RESID 165 (L): H 7.092 7.092 7.247 -0.155 RESID 166 (K): N 120.238 120.238 117.478 2.760 RESID 166 (K): HA 4.479 4.479 4.784 -0.305 RESID 166 (K): C 172.130 172.130 177.079 -4.949 RESID 166 (K): CA 51.673 51.673 54.684 -3.010 RESID 166 (K): CB 32.767 32.767 34.856 -2.089 RESID 166 (K): H 8.762 8.762 9.299 -0.537 RESID 167 (T): N 112.584 112.584 113.522 -0.938 RESID 167 (T): HA 4.099 4.099 4.328 -0.229 RESID 167 (T): C 171.075 171.075 174.610 -3.535 RESID 167 (T): CA 61.596 61.596 64.514 -2.918 RESID 167 (T): CB 66.846 66.846 68.379 -1.533 RESID 167 (T): H 8.193 8.193 8.556 -0.363 RESID 168 (D): N 120.502 120.502 118.308 2.194 RESID 168 (D): HA 4.449 4.449 4.719 -0.270 RESID 168 (D): C 172.811 172.811 175.131 -2.320 RESID 168 (D): CA 53.643 53.643 53.772 -0.129 RESID 168 (D): CB 36.760 36.760 41.339 -4.579 RESID 168 (D): H 8.875 8.875 8.269 0.606 RESID 169 (D): N 121.364 121.364 120.206 1.158 RESID 169 (D): HA 4.816 4.816 4.935 -0.119 RESID 169 (D): C 171.282 171.282 174.765 -3.483 RESID 169 (D): CA 52.436 52.436 54.142 -1.706 RESID 169 (D): CB 40.506 40.506 43.159 -2.653 RESID 169 (D): H 7.871 7.871 7.905 -0.034 RESID 170 (L): N 121.018 121.018 121.459 -0.441 RESID 170 (L): HA 5.205 5.205 5.206 -0.001 RESID 170 (L): C 173.496 173.496 175.294 -1.798 RESID 170 (L): CA 50.766 50.766 53.766 -3.000 RESID 170 (L): CB 42.906 42.906 45.008 -2.102 RESID 170 (L): H 8.097 8.097 8.431 -0.334 RESID 171 (L): N 124.862 124.862 124.914 -0.052 RESID 171 (L): HA 5.173 5.173 4.832 0.341 RESID 171 (L): C 172.309 172.309 175.375 -3.066 RESID 171 (L): CA 50.683 50.683 52.971 -2.288 RESID 171 (L): CB 42.003 42.003 44.685 -2.682 RESID 171 (L): H 8.832 8.832 9.039 -0.207 RESID 172 (L): N 120.993 120.993 121.884 -0.891 RESID 172 (L): HA 5.442 5.442 5.177 0.265 RESID 172 (L): C 173.470 173.470 176.102 -2.632 RESID 172 (L): CA 50.643 50.643 53.593 -2.950 RESID 172 (L): CB 42.887 42.887 44.592 -1.705 RESID 172 (L): H 8.749 8.749 8.645 0.104 RESID 173 (I): N 122.853 122.853 121.618 1.235 RESID 173 (I): HA 4.767 4.767 4.723 0.044 RESID 173 (I): C 172.167 172.167 174.396 -2.229 RESID 173 (I): CA 58.772 58.772 59.309 -0.537 RESID 173 (I): CB 37.255 37.255 37.863 -0.608 RESID 173 (I): H 8.995 8.995 8.529 0.466 RESID 174 (R): N 123.857 123.857 127.053 -3.196 RESID 174 (R): HA 4.677 4.677 4.731 -0.054 RESID 174 (R): C 172.976 172.976 174.835 -1.859 RESID 174 (R): CA 51.432 51.432 53.558 -2.126 RESID 174 (R): CB 32.071 32.071 34.421 -2.350 RESID 174 (R): H 8.719 8.719 9.258 -0.539 RESID 175 (G): N 107.316 107.316 109.993 -2.677 RESID 175 (G): C 171.907 171.907 174.235 -2.328 RESID 175 (G): CA 42.856 42.856 44.544 -1.688 RESID 175 (G): H 8.819 8.819 8.793 0.026 RESID 176 (K): N 123.236 123.236 122.330 0.906 RESID 176 (K): HA 4.186 4.186 4.232 -0.046 RESID 176 (K): C 174.264 174.264 177.633 -3.369 RESID 176 (K): CA 54.457 54.457 58.739 -4.282 RESID 176 (K): CB 30.881 30.881 32.978 -2.097 RESID 176 (K): H 7.892 7.892 8.208 -0.316 RESID 177 (I): N 123.107 123.107 121.273 1.834 RESID 177 (I): HA 4.125 4.125 4.141 -0.016 RESID 177 (I): C 173.624 173.624 174.923 -1.299 RESID 177 (I): CA 58.457 58.457 61.485 -3.028 RESID 177 (I): CB 35.974 35.974 36.063 -0.089 RESID 177 (I): H 8.336 8.336 7.955 0.381 RESID 178 (S): N 119.794 119.794 119.976 -0.182 RESID 178 (S): HA 4.412 4.412 4.633 -0.221 RESID 178 (S): C 171.390 171.390 172.658 -1.268 RESID 178 (S): CA 55.133 55.133 57.480 -2.347 RESID 178 (S): CB 61.209 61.209 66.124 -4.915 RESID 178 (S): H 8.321 8.321 7.871 0.450 RESID 179 (N): N 121.785 121.785 120.173 1.612 RESID 179 (N): HA 4.739 4.739 4.810 -0.071 RESID 179 (N): C 171.591 171.591 176.390 -4.799 RESID 179 (N): CA 50.627 50.627 53.079 -2.452 RESID 179 (N): CB 36.475 36.475 38.696 -2.221 RESID 179 (N): H 8.434 8.434 8.411 0.023 N HA C CA CB H RESID 97 (E): 4.630 0.298 -4.176 -4.133 -1.776 -0.414 RESID 98 (G): 2.195 ----- -4.176 -3.795 ----- -0.149 RESID 99 (R): -0.580 0.106 -2.436 -4.695 -2.959 0.639 RESID 100 (H): 4.693 -0.299 -2.668 -2.022 -4.496 0.782 RESID 101 (M): -0.344 -0.228 -3.564 -2.463 -3.202 -0.018 RESID 102 (D): -0.155 0.030 -2.065 -2.939 -3.012 -0.065 RESID 103 (L): -3.359 0.160 -3.108 -2.957 -1.288 0.042 RESID 104 (T): -2.021 -0.064 -3.938 -2.278 -2.678 -0.021 RESID 105 (I): -0.282 0.382 -2.587 -3.097 -2.608 0.418 RESID 106 (S): 0.046 0.151 -2.345 -3.527 -3.155 -0.203 RESID 107 (N): -2.504 0.201 -2.626 -2.467 -1.482 -0.150 RESID 108 (E): 2.996 -0.033 -1.887 -2.422 -1.217 0.686 RESID 109 (L): 1.371 -0.010 -1.786 -2.136 -4.467 0.390 RESID 110 (T): -1.714 -0.054 -2.252 -3.569 -3.510 -0.544 RESID 111 (G): -0.583 ----- -2.580 -2.337 ----- -0.192 RESID 112 (E): -0.154 -0.424 -3.426 -1.329 -1.894 -0.247 RESID 113 (I): 0.490 0.065 -3.695 -2.068 -0.766 -0.262 RESID 114 (Y): 0.593 0.114 -4.952 -4.437 -2.064 0.375 RESID 115 (G): 1.844 ----- -3.598 -3.218 ----- -0.395 RESID 116 (P): ----- -0.052 -2.366 -2.983 -0.238 ----- RESID 117 (I): 2.628 -0.261 -3.687 -2.687 -2.666 0.715 RESID 118 (E): -1.116 0.324 -2.019 -2.380 -1.031 -0.277 RESID 119 (V): 1.814 0.066 -2.389 -3.421 -2.582 0.222 RESID 120 (S): -0.268 -0.848 -2.523 -2.152 -5.162 -0.515 RESID 121 (E): 1.194 0.049 -5.347 -3.800 -2.845 -0.453 RESID 122 (D): -3.722 -0.015 -2.644 -2.467 -2.444 -0.587 RESID 123 (M): 1.355 -0.287 -2.391 -2.521 -2.043 -0.186 RESID 124 (A): 1.071 -0.429 -0.157 -2.076 -3.312 0.460 RESID 125 (L): 2.335 -0.232 -2.560 -2.555 -5.087 -0.403 RESID 126 (T): -1.386 -0.248 -1.521 -3.448 -2.722 -0.780 RESID 127 (D): -1.004 0.034 -2.310 -2.377 -2.376 -0.412 RESID 128 (L): 2.478 0.035 -2.629 -2.564 -4.094 -0.332 RESID 129 (I): 0.537 -0.501 -2.921 -3.865 -4.197 -0.006 RESID 130 (A): -1.999 0.175 -1.469 -2.547 -2.935 -0.379 RESID 131 (L): 2.385 0.090 -2.585 -2.124 -3.036 -0.353 RESID 132 (L): -0.544 -0.204 -1.228 -2.954 -3.442 0.197 RESID 133 (Q): 2.858 0.449 -3.727 -2.981 -1.670 0.231 RESID 134 (A): -0.224 -0.023 -1.313 -2.043 -2.504 0.066 RESID 135 (D): -3.826 0.213 -2.105 -3.642 -2.052 -0.180 RESID 136 (C): -1.916 0.409 -3.869 -4.986 -0.560 0.134 RESID 137 (G): -0.667 ----- -2.255 -2.019 ----- 0.145 RESID 138 (F): -1.200 0.099 -2.988 -1.463 -0.946 -0.577 RESID 139 (D): 4.787 0.066 -2.855 -3.389 -2.307 2.482 RESID 140 (K): -1.128 0.272 -2.565 -2.054 -1.758 0.639 RESID 141 (T): 1.057 -0.117 -2.646 -2.784 -2.794 0.157 RESID 142 (K): -0.642 0.027 -2.666 -3.147 -1.477 -0.454 RESID 143 (H): 4.959 0.213 -2.825 -4.070 0.073 0.097 RESID 144 (D): -0.980 -0.203 -3.117 -2.779 -1.066 -0.268 RESID 145 (L): 0.945 0.232 -3.434 -3.659 -2.424 0.156 RESID 146 (Y): 2.340 -0.420 -1.639 -2.066 -2.241 0.593 RESID 147 (Y): -3.291 0.039 -2.114 -3.480 -4.409 -0.417 RESID 148 (N): -0.587 -0.129 -2.995 -1.702 -3.941 0.146 RESID 149 (M): 4.825 0.074 -2.550 -3.684 -1.690 0.295 RESID 150 (D): 0.537 -0.133 -2.870 -1.894 -3.478 0.259 RESID 151 (I): 1.254 -0.543 -1.994 -1.766 -2.051 -0.073 RESID 152 (L): 0.952 0.034 -3.860 -3.576 -2.541 0.478 RESID 153 (D): 0.080 -0.098 -3.714 -2.373 -2.480 0.030 RESID 154 (S): -5.041 -0.345 -3.851 -3.422 -2.232 -0.603 RESID 155 (N): -1.898 -0.103 -2.016 -2.668 -2.769 0.174 RESID 156 (R): -0.101 -0.072 -2.404 -2.466 -2.388 -0.215 RESID 157 (T): -3.971 -0.174 -2.778 -2.612 -2.154 -0.292 RESID 158 (Q): 0.614 -0.131 -3.331 -2.339 -1.492 -0.707 RESID 159 (S): 1.198 -0.111 -4.062 -3.820 -1.658 -0.251 RESID 160 (L): -6.717 -0.103 -1.596 -2.926 -4.455 -0.632 RESID 161 (K): -0.425 -0.070 -0.619 -2.621 -1.834 0.021 RESID 162 (E): 1.943 -0.265 -2.183 -2.092 -2.359 -0.017 RESID 163 (L): 1.087 -0.306 -3.381 -2.252 -2.494 0.487 RESID 164 (G): -1.294 ----- -2.423 -3.152 ----- -0.146 RESID 165 (L): 3.532 -1.370 -2.360 -0.714 -3.394 -0.155 RESID 166 (K): 2.760 -0.305 -4.949 -3.010 -2.089 -0.537 RESID 167 (T): -0.938 -0.229 -3.535 -2.918 -1.533 -0.363 RESID 168 (D): 2.194 -0.270 -2.320 -0.129 -4.579 0.606 RESID 169 (D): 1.158 -0.119 -3.483 -1.706 -2.653 -0.034 RESID 170 (L): -0.441 -0.001 -1.798 -3.000 -2.102 -0.334 RESID 171 (L): -0.052 0.341 -3.066 -2.288 -2.682 -0.207 RESID 172 (L): -0.891 0.265 -2.632 -2.950 -1.705 0.104 RESID 173 (I): 1.235 0.044 -2.229 -0.537 -0.608 0.466 RESID 174 (R): -3.196 -0.054 -1.859 -2.126 -2.350 -0.539 RESID 175 (G): -2.677 ----- -2.328 -1.688 ----- 0.026 RESID 176 (K): 0.906 -0.046 -3.369 -4.282 -2.097 -0.316 RESID 177 (I): 1.834 -0.016 -1.299 -3.028 -0.089 0.381 RESID 178 (S): -0.182 -0.221 -1.268 -2.347 -4.915 0.450 RESID 179 (N): 1.612 -0.071 -4.799 -2.452 -2.221 0.023 DATA CS_STAT_INFO N RMS: 2.247 ppm Count: 83 Average Difference: -0.191 +/- 2.253 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 90 Average Difference: 0.043 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 2.902 ppm Count: 84 Average Difference: 2.741 +/- 0.957 ppm DATA CS_STAT_INFO CA RMS: 2.860 ppm Count: 84 Average Difference: 2.726 +/- 0.868 ppm DATA CS_STAT_INFO CB RMS: 2.717 ppm Count: 78 Average Difference: 2.467 +/- 1.147 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 83 Average Difference: 0.018 +/- 0.468 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 121.004 2.365 RESID 96 (I): HA 4.028 4.028 4.364 -0.336 RESID 96 (I): C 173.090 173.090 175.831 -2.741 RESID 96 (I): CA 58.179 58.179 60.738 -2.559 RESID 96 (I): CB 35.986 35.986 38.860 -2.874 RESID 96 (I): H 7.966 7.966 7.732 0.234 RESID 97 (E): N 125.407 125.407 124.530 0.877 RESID 97 (E): HA 4.223 4.223 4.199 0.024 RESID 97 (E): C 173.962 173.962 176.420 -2.458 RESID 97 (E): CA 53.771 53.771 56.975 -3.204 RESID 97 (E): CB 27.694 27.694 30.099 -2.405 RESID 97 (E): H 8.445 8.445 8.402 0.043 RESID 98 (G): N 110.529 110.529 112.105 -1.576 RESID 98 (G): C 171.069 171.069 173.750 -2.681 RESID 98 (G): CA 42.322 42.322 45.417 -3.095 RESID 98 (G): H 8.333 8.333 8.204 0.129 RESID 99 (R): N 120.647 120.647 118.900 1.747 RESID 99 (R): HA 4.193 4.193 4.256 -0.063 RESID 99 (R): C 173.490 173.490 175.684 -2.194 RESID 99 (R): CA 53.749 53.749 57.227 -3.478 RESID 99 (R): CB 27.949 27.949 30.512 -2.562 RESID 99 (R): H 8.388 8.388 8.473 -0.085 RESID 100 (H): N 120.797 120.797 115.493 5.304 RESID 100 (H): HA 5.215 5.215 5.548 -0.333 RESID 100 (H): C 170.919 170.919 173.968 -3.049 RESID 100 (H): CA 51.853 51.853 53.754 -1.901 RESID 100 (H): CB 28.876 28.876 33.160 -4.285 RESID 100 (H): H 8.427 8.427 7.583 0.844 RESID 101 (M): N 118.999 118.999 116.649 2.350 RESID 101 (M): HA 4.600 4.600 4.919 -0.319 RESID 101 (M): C 170.000 170.000 174.082 -4.082 RESID 101 (M): CA 51.785 51.785 54.239 -2.454 RESID 101 (M): CB 33.540 33.540 36.763 -3.223 RESID 101 (M): H 9.123 9.123 9.216 -0.093 RESID 102 (D): N 122.054 122.054 122.983 -0.929 RESID 102 (D): HA 5.491 5.491 5.313 0.178 RESID 102 (D): C 173.413 173.413 175.959 -2.546 RESID 102 (D): CA 50.320 50.320 54.386 -4.066 RESID 102 (D): CB 39.722 39.722 42.498 -2.776 RESID 102 (D): H 8.469 8.469 8.566 -0.097 RESID 103 (L): N 122.521 122.521 126.792 -4.271 RESID 103 (L): HA 5.046 5.046 4.857 0.189 RESID 103 (L): C 173.374 173.374 176.394 -3.020 RESID 103 (L): CA 50.607 50.607 53.657 -3.050 RESID 103 (L): CB 43.482 43.482 43.903 -0.421 RESID 103 (L): H 8.906 8.906 8.615 0.291 RESID 104 (T): N 118.388 118.388 120.776 -2.388 RESID 104 (T): HA 4.742 4.742 4.559 0.183 RESID 104 (T): C 169.447 169.447 173.565 -4.118 RESID 104 (T): CA 59.633 59.633 62.373 -2.740 RESID 104 (T): CB 67.582 67.582 69.602 -2.020 RESID 104 (T): H 8.252 8.252 8.329 -0.077 RESID 105 (I): N 125.507 125.507 127.555 -2.048 RESID 105 (I): HA 5.101 5.101 4.805 0.296 RESID 105 (I): C 172.181 172.181 174.988 -2.807 RESID 105 (I): CA 55.943 55.943 59.081 -3.138 RESID 105 (I): CB 37.062 37.062 39.114 -2.052 RESID 105 (I): H 8.899 8.899 8.299 0.600 RESID 106 (S): N 121.089 121.089 120.315 0.774 RESID 106 (S): HA 5.069 5.069 5.122 -0.053 RESID 106 (S): C 170.721 170.721 172.742 -2.021 RESID 106 (S): CA 52.959 52.959 56.837 -3.877 RESID 106 (S): CB 61.679 61.679 65.899 -4.220 RESID 106 (S): H 9.002 9.002 9.053 -0.051 RESID 107 (N): N 125.868 125.868 125.064 0.804 RESID 107 (N): HA 4.979 4.979 4.919 0.060 RESID 107 (N): C 172.989 172.989 175.741 -2.752 RESID 107 (N): CA 49.736 49.736 52.908 -3.172 RESID 107 (N): CB 36.444 36.444 39.800 -3.356 RESID 107 (N): H 8.925 8.925 9.170 -0.245 RESID 108 (E): N 125.394 125.394 127.238 -1.844 RESID 108 (E): HA 4.056 4.056 4.261 -0.205 RESID 108 (E): C 175.116 175.116 177.536 -2.420 RESID 108 (E): CA 55.648 55.648 58.324 -2.676 RESID 108 (E): CB 27.700 27.700 29.864 -2.164 RESID 108 (E): H 8.812 8.812 8.754 0.058 RESID 109 (L): N 118.962 118.962 119.977 -1.015 RESID 109 (L): HA 4.237 4.237 4.276 -0.039 RESID 109 (L): C 176.749 176.749 178.679 -1.930 RESID 109 (L): CA 54.582 54.582 56.990 -2.408 RESID 109 (L): CB 37.973 37.973 42.802 -4.829 RESID 109 (L): H 8.451 8.451 8.047 0.404 RESID 110 (T): N 106.273 106.273 108.567 -2.294 RESID 110 (T): HA 4.347 4.347 4.412 -0.065 RESID 110 (T): C 173.847 173.847 176.142 -2.295 RESID 110 (T): CA 58.381 58.381 61.921 -3.540 RESID 110 (T): CB 67.866 67.866 70.911 -3.045 RESID 110 (T): H 7.277 7.277 7.856 -0.579 RESID 111 (G): N 111.840 111.840 111.887 -0.047 RESID 111 (G): C 171.299 171.299 174.718 -3.419 RESID 111 (G): CA 42.965 42.965 45.256 -2.291 RESID 111 (G): H 8.277 8.277 8.085 0.192 RESID 112 (E): N 119.781 119.781 120.783 -1.002 RESID 112 (E): HA 4.164 4.164 4.486 -0.322 RESID 112 (E): C 171.995 171.995 175.779 -3.784 RESID 112 (E): CA 53.639 53.639 56.317 -2.678 RESID 112 (E): CB 29.521 29.521 30.714 -1.193 RESID 112 (E): H 7.529 7.529 7.811 -0.282 RESID 113 (I): N 122.444 122.444 121.645 0.799 RESID 113 (I): HA 4.703 4.703 4.380 0.323 RESID 113 (I): C 172.266 172.266 176.420 -4.154 RESID 113 (I): CA 56.970 56.970 59.034 -2.064 RESID 113 (I): CB 37.026 37.026 37.846 -0.820 RESID 113 (I): H 8.171 8.171 8.452 -0.281 RESID 114 (Y): N 128.112 128.112 126.555 1.557 RESID 114 (Y): HA 4.770 4.770 4.766 0.004 RESID 114 (Y): C 171.658 171.658 176.521 -4.863 RESID 114 (Y): CA 53.773 53.773 56.483 -2.710 RESID 114 (Y): CB 38.812 38.812 40.559 -1.746 RESID 114 (Y): H 9.437 9.437 9.169 0.268 RESID 115 (G): N 110.310 110.310 108.419 1.891 RESID 115 (G): C 168.928 168.928 172.700 -3.772 RESID 115 (G): CA 40.748 40.748 43.892 -3.143 RESID 115 (G): H 8.382 8.382 8.645 -0.263 RESID 116 (P): HA 4.636 4.636 4.645 -0.009 RESID 116 (P): C 173.928 173.928 176.291 -2.363 RESID 116 (P): CA 59.684 59.684 62.736 -3.053 RESID 116 (P): CB 31.606 31.606 31.984 -0.378 RESID 117 (I): N 123.634 123.634 121.085 2.549 RESID 117 (I): HA 4.341 4.341 4.618 -0.277 RESID 117 (I): C 171.195 171.195 175.010 -3.815 RESID 117 (I): CA 57.024 57.024 59.693 -2.669 RESID 117 (I): CB 37.275 37.275 40.229 -2.954 RESID 117 (I): H 9.534 9.534 8.701 0.833 RESID 118 (E): N 125.901 125.901 128.121 -2.220 RESID 118 (E): HA 5.016 5.016 4.746 0.270 RESID 118 (E): C 173.573 173.573 176.016 -2.443 RESID 118 (E): CA 52.809 52.809 56.355 -3.546 RESID 118 (E): CB 27.887 27.887 29.714 -1.827 RESID 118 (E): H 8.296 8.296 8.713 -0.417 RESID 119 (V): N 119.239 119.239 119.541 -0.302 RESID 119 (V): HA 4.615 4.615 4.496 0.119 RESID 119 (V): C 172.108 172.108 174.116 -2.008 RESID 119 (V): CA 55.743 55.743 58.817 -3.074 RESID 119 (V): CB 32.959 32.959 35.779 -2.820 RESID 119 (V): H 8.979 8.979 8.689 0.290 RESID 120 (S): N 114.845 114.845 114.758 0.087 RESID 120 (S): HA 4.383 4.383 5.301 -0.918 RESID 120 (S): C 173.572 173.572 176.377 -2.805 RESID 120 (S): CA 54.569 54.569 55.806 -1.236 RESID 120 (S): CB 61.278 61.278 65.158 -3.880 RESID 120 (S): H 8.171 8.171 8.443 -0.272 RESID 121 (E): N 124.493 124.493 124.737 -0.244 RESID 121 (E): HA 4.033 4.033 4.123 -0.090 RESID 121 (E): C 171.865 171.865 176.773 -4.908 RESID 121 (E): CA 55.546 55.546 59.022 -3.476 RESID 121 (E): CB 26.688 26.688 29.615 -2.927 RESID 121 (E): H 8.474 8.474 8.600 -0.126 RESID 122 (D): N 114.875 114.875 118.968 -4.093 RESID 122 (D): HA 4.643 4.643 4.620 0.023 RESID 122 (D): C 172.956 172.956 175.831 -2.875 RESID 122 (D): CA 51.240 51.240 53.988 -2.748 RESID 122 (D): CB 38.661 38.661 40.638 -1.977 RESID 122 (D): H 7.755 7.755 7.985 -0.230 RESID 123 (M): N 122.256 122.256 120.585 1.671 RESID 123 (M): HA 3.990 3.990 4.346 -0.356 RESID 123 (M): C 172.097 172.097 174.673 -2.576 RESID 123 (M): CA 53.909 53.909 56.112 -2.203 RESID 123 (M): CB 31.724 31.724 33.975 -2.251 RESID 123 (M): H 7.401 7.401 7.365 0.036 RESID 124 (A): N 127.989 127.989 127.216 0.773 RESID 124 (A): HA 4.185 4.185 4.527 -0.342 RESID 124 (A): C 177.582 177.582 177.989 -0.407 RESID 124 (A): CA 49.111 49.111 51.297 -2.186 RESID 124 (A): CB 16.897 16.897 20.198 -3.301 RESID 124 (A): H 8.852 8.852 8.646 0.206 RESID 125 (L): N 124.744 124.744 122.256 2.488 RESID 125 (L): HA 3.810 3.810 4.047 -0.237 RESID 125 (L): C 175.807 175.807 178.462 -2.655 RESID 125 (L): CA 55.705 55.705 58.431 -2.726 RESID 125 (L): CB 37.002 37.002 41.616 -4.614 RESID 125 (L): H 8.624 8.624 8.877 -0.253 RESID 126 (T): N 107.639 107.639 110.074 -2.435 RESID 126 (T): HA 3.747 3.747 4.073 -0.326 RESID 126 (T): C 174.479 174.479 176.102 -1.623 RESID 126 (T): CA 62.482 62.482 65.558 -3.076 RESID 126 (T): CB 65.431 65.431 68.286 -2.855 RESID 126 (T): H 7.704 7.704 8.268 -0.564 RESID 127 (D): N 121.897 121.897 122.815 -0.918 RESID 127 (D): HA 4.600 4.600 4.573 0.027 RESID 127 (D): C 175.970 175.970 178.187 -2.217 RESID 127 (D): CA 54.281 54.281 56.937 -2.655 RESID 127 (D): CB 37.779 37.779 40.404 -2.625 RESID 127 (D): H 7.020 7.020 7.360 -0.340 RESID 128 (L): N 125.095 125.095 122.401 2.694 RESID 128 (L): HA 4.093 4.093 4.039 0.054 RESID 128 (L): C 175.625 175.625 177.973 -2.348 RESID 128 (L): CA 55.275 55.275 57.722 -2.447 RESID 128 (L): CB 37.801 37.801 41.741 -3.940 RESID 128 (L): H 7.775 7.775 8.035 -0.260 RESID 129 (I): N 119.087 119.087 118.684 0.403 RESID 129 (I): HA 3.171 3.171 3.475 -0.304 RESID 129 (I): C 174.699 174.699 177.612 -2.913 RESID 129 (I): CA 61.600 61.600 65.410 -3.810 RESID 129 (I): CB 33.160 33.160 37.350 -4.190 RESID 129 (I): H 8.506 8.506 7.795 0.711 RESID 130 (A): N 121.150 121.150 122.844 -1.694 RESID 130 (A): HA 4.229 4.229 4.243 -0.014 RESID 130 (A): C 178.076 178.076 179.620 -1.544 RESID 130 (A): CA 52.675 52.675 55.095 -2.420 RESID 130 (A): CB 15.091 15.091 18.285 -3.195 RESID 130 (A): H 7.414 7.414 7.795 -0.381 RESID 131 (L): N 122.122 122.122 119.931 2.191 RESID 131 (L): HA 4.133 4.133 4.091 0.042 RESID 131 (L): C 175.953 175.953 178.387 -2.434 RESID 131 (L): CA 55.738 55.738 57.599 -1.861 RESID 131 (L): CB 39.175 39.175 41.885 -2.710 RESID 131 (L): H 7.411 7.411 7.792 -0.381 RESID 132 (L): N 118.373 118.373 118.478 -0.105 RESID 132 (L): HA 3.720 3.720 3.930 -0.210 RESID 132 (L): C 178.439 178.439 179.647 -1.208 RESID 132 (L): CA 54.750 54.750 57.612 -2.862 RESID 132 (L): CB 37.945 37.945 40.950 -3.005 RESID 132 (L): H 8.393 8.393 8.092 0.301 RESID 133 (Q): N 121.342 121.342 118.772 2.570 RESID 133 (Q): HA 4.671 4.671 4.393 0.278 RESID 133 (Q): C 174.767 174.767 178.433 -3.666 RESID 133 (Q): CA 55.942 55.942 58.980 -3.038 RESID 133 (Q): CB 26.894 26.894 28.566 -1.671 RESID 133 (Q): H 8.879 8.879 8.433 0.446 RESID 134 (A): N 121.096 121.096 121.131 -0.035 RESID 134 (A): HA 4.157 4.157 4.176 -0.019 RESID 134 (A): C 177.346 177.346 178.999 -1.653 RESID 134 (A): CA 52.093 52.093 54.165 -2.072 RESID 134 (A): CB 16.159 16.159 18.581 -2.422 RESID 134 (A): H 7.446 7.446 7.415 0.031 RESID 135 (D): N 114.176 114.176 118.039 -3.863 RESID 135 (D): HA 4.781 4.781 4.693 0.088 RESID 135 (D): C 175.627 175.627 177.477 -1.850 RESID 135 (D): CA 53.144 53.144 55.986 -2.842 RESID 135 (D): CB 40.130 40.130 42.137 -2.007 RESID 135 (D): H 8.422 8.422 8.644 -0.222 RESID 136 (C): N 114.632 114.632 116.215 -1.583 RESID 136 (C): HA 4.115 4.115 4.771 -0.656 RESID 136 (C): C 171.829 171.829 175.475 -3.646 RESID 136 (C): CA 54.206 54.206 58.241 -4.035 RESID 136 (C): CB 26.851 26.851 29.688 -2.837 RESID 136 (C): H 7.675 7.675 7.702 -0.027 RESID 137 (G): N 106.852 106.852 108.377 -1.525 RESID 137 (G): C 171.901 171.901 174.313 -2.412 RESID 137 (G): CA 43.718 43.718 45.885 -2.167 RESID 137 (G): H 7.829 7.829 7.633 0.196 RESID 138 (F): N 120.603 120.603 121.405 -0.802 RESID 138 (F): HA 4.484 4.484 4.108 0.376 RESID 138 (F): C 171.363 171.363 174.091 -2.728 RESID 138 (F): CA 55.646 55.646 58.912 -3.266 RESID 138 (F): CB 38.335 38.335 40.286 -1.951 RESID 138 (F): H 7.339 7.339 7.796 -0.457 RESID 139 (D): N 133.493 133.493 126.779 6.714 RESID 139 (D): HA 4.649 4.649 4.794 -0.145 RESID 139 (D): C 173.524 173.524 175.305 -1.781 RESID 139 (D): CA 49.009 49.009 51.831 -2.822 RESID 139 (D): CB 39.445 39.445 42.603 -3.158 RESID 139 (D): H 10.624 10.624 7.454 3.170 RESID 140 (K): N 124.540 124.540 124.728 -0.188 RESID 140 (K): HA 3.972 3.972 4.021 -0.049 RESID 140 (K): C 174.182 174.182 177.522 -3.340 RESID 140 (K): CA 55.738 55.738 58.427 -2.689 RESID 140 (K): CB 29.829 29.829 31.856 -2.027 RESID 140 (K): H 8.858 8.858 8.581 0.277 RESID 141 (T): N 109.766 109.766 110.493 -0.727 RESID 141 (T): HA 4.200 4.200 4.279 -0.079 RESID 141 (T): C 172.694 172.694 176.131 -3.437 RESID 141 (T): CA 60.690 60.690 64.905 -4.215 RESID 141 (T): CB 66.700 66.700 69.110 -2.410 RESID 141 (T): H 8.477 8.477 8.701 -0.224 RESID 142 (K): N 118.834 118.834 118.969 -0.135 RESID 142 (K): HA 4.293 4.293 4.486 -0.193 RESID 142 (K): C 173.009 173.009 175.644 -2.635 RESID 142 (K): CA 53.557 53.557 56.376 -2.819 RESID 142 (K): CB 33.173 33.173 34.678 -1.505 RESID 142 (K): H 7.078 7.078 7.563 -0.485 RESID 143 (H): N 121.743 121.743 116.919 4.824 RESID 143 (H): HA 5.411 5.411 5.020 0.391 RESID 143 (H): C 170.614 170.614 173.735 -3.121 RESID 143 (H): CA 51.177 51.177 55.255 -4.078 RESID 143 (H): CB 33.980 33.980 33.561 0.419 RESID 143 (H): H 8.044 8.044 8.047 -0.003 RESID 144 (D): N 118.538 118.538 119.327 -0.789 RESID 144 (D): HA 5.194 5.194 5.268 -0.074 RESID 144 (D): C 171.326 171.326 174.556 -3.230 RESID 144 (D): CA 50.729 50.729 53.155 -2.426 RESID 144 (D): CB 44.169 44.169 45.144 -0.975 RESID 144 (D): H 9.037 9.037 9.067 -0.030 RESID 145 (L): N 123.222 123.222 122.745 0.477 RESID 145 (L): HA 5.195 5.195 5.096 0.099 RESID 145 (L): C 172.097 172.097 174.861 -2.764 RESID 145 (L): CA 50.489 50.489 54.052 -3.563 RESID 145 (L): CB 42.073 42.073 44.544 -2.470 RESID 145 (L): H 9.211 9.211 9.029 0.182 RESID 146 (Y): N 124.523 124.523 123.924 0.599 RESID 146 (Y): HA 5.125 5.125 5.632 -0.507 RESID 146 (Y): C 172.960 172.960 174.817 -1.857 RESID 146 (Y): CA 54.224 54.224 56.256 -2.032 RESID 146 (Y): CB 39.521 39.521 41.573 -2.052 RESID 146 (Y): H 9.729 9.729 9.344 0.385 RESID 147 (Y): N 120.278 120.278 123.012 -2.734 RESID 147 (Y): HA 4.981 4.981 4.988 -0.007 RESID 147 (Y): C 172.603 172.603 175.016 -2.413 RESID 147 (Y): CA 53.023 53.023 56.220 -3.197 RESID 147 (Y): CB 37.861 37.861 42.451 -4.590 RESID 147 (Y): H 8.847 8.847 9.140 -0.293 RESID 148 (N): N 127.571 127.571 127.476 0.095 RESID 148 (N): HA 3.931 3.931 3.997 -0.066 RESID 148 (N): C 171.666 171.666 174.943 -3.277 RESID 148 (N): CA 52.146 52.146 53.800 -1.654 RESID 148 (N): CB 33.744 33.744 37.499 -3.756 RESID 148 (N): H 9.240 9.240 9.082 0.158 RESID 149 (M): N 114.800 114.800 110.435 4.365 RESID 149 (M): HA 4.332 4.332 4.157 0.175 RESID 149 (M): C 172.569 172.569 174.792 -2.223 RESID 149 (M): CA 53.375 53.375 56.996 -3.621 RESID 149 (M): CB 29.579 29.579 30.784 -1.205 RESID 149 (M): H 8.435 8.435 8.471 -0.036 RESID 150 (D): N 120.771 120.771 119.033 1.738 RESID 150 (D): HA 4.901 4.901 4.982 -0.081 RESID 150 (D): C 171.523 171.523 174.089 -2.566 RESID 150 (D): CA 50.774 50.774 52.371 -1.597 RESID 150 (D): CB 40.618 40.618 44.557 -3.939 RESID 150 (D): H 8.049 8.049 7.814 0.235 RESID 151 (I): N 122.426 122.426 120.769 1.657 RESID 151 (I): HA 3.432 3.432 3.859 -0.427 RESID 151 (I): C 173.911 173.911 175.925 -2.014 RESID 151 (I): CA 58.923 58.923 60.900 -1.977 RESID 151 (I): CB 36.323 36.323 38.251 -1.928 RESID 151 (I): H 8.167 8.167 8.217 -0.050 RESID 152 (L): N 130.060 130.060 129.293 0.767 RESID 152 (L): HA 4.347 4.347 4.310 0.037 RESID 152 (L): C 171.941 171.941 175.910 -3.969 RESID 152 (L): CA 50.434 50.434 53.993 -3.559 RESID 152 (L): CB 39.131 39.131 42.162 -3.031 RESID 152 (L): H 8.879 8.879 8.793 0.086 RESID 153 (D): N 123.724 123.724 124.068 -0.344 RESID 153 (D): HA 4.401 4.401 4.538 -0.137 RESID 153 (D): C 173.776 173.776 177.070 -3.294 RESID 153 (D): CA 51.498 51.498 54.039 -2.541 RESID 153 (D): CB 39.232 39.232 41.906 -2.674 RESID 153 (D): H 8.263 8.263 8.656 -0.393 RESID 154 (S): N 118.520 118.520 122.091 -3.571 RESID 154 (S): HA 3.946 3.946 4.296 -0.350 RESID 154 (S): C 171.147 171.147 174.494 -3.347 RESID 154 (S): CA 57.414 57.414 59.786 -2.372 RESID 154 (S): CB 60.625 60.625 63.079 -2.454 RESID 154 (S): H 8.148 8.148 8.830 -0.682 RESID 155 (N): N 117.858 117.858 117.978 -0.120 RESID 155 (N): HA 4.669 4.669 4.759 -0.090 RESID 155 (N): C 173.214 173.214 174.939 -1.725 RESID 155 (N): CA 50.617 50.617 52.889 -2.272 RESID 155 (N): CB 36.386 36.386 39.613 -3.227 RESID 155 (N): H 8.447 8.447 8.318 0.129 RESID 156 (R): N 120.412 120.412 119.513 0.899 RESID 156 (R): HA 4.275 4.275 4.239 0.036 RESID 156 (R): C 173.254 173.254 176.220 -2.966 RESID 156 (R): CA 54.165 54.165 57.034 -2.869 RESID 156 (R): CB 28.513 28.513 30.480 -1.967 RESID 156 (R): H 7.573 7.573 7.570 0.003 RESID 157 (T): N 111.331 111.331 112.519 -1.188 RESID 157 (T): HA 4.299 4.299 4.402 -0.103 RESID 157 (T): C 171.802 171.802 174.595 -2.793 RESID 157 (T): CA 58.545 58.545 61.230 -2.685 RESID 157 (T): CB 66.406 66.406 68.626 -2.220 RESID 157 (T): H 8.074 8.074 8.311 -0.237 RESID 158 (Q): N 121.132 121.132 120.470 0.662 RESID 158 (Q): HA 4.300 4.300 4.611 -0.311 RESID 158 (Q): C 171.791 171.791 175.288 -3.497 RESID 158 (Q): CA 54.040 54.040 56.105 -2.065 RESID 158 (Q): CB 28.518 28.518 30.263 -1.745 RESID 158 (Q): H 7.212 7.212 7.771 -0.559 RESID 159 (S): N 116.035 116.035 114.744 1.291 RESID 159 (S): HA 4.914 4.914 4.935 -0.021 RESID 159 (S): C 172.686 172.686 176.517 -3.831 RESID 159 (S): CA 53.828 53.828 57.741 -3.913 RESID 159 (S): CB 63.291 63.291 64.231 -0.940 RESID 159 (S): H 8.675 8.675 9.181 -0.506 RESID 160 (L): N 117.232 117.232 124.440 -7.208 RESID 160 (L): HA 3.750 3.750 3.827 -0.077 RESID 160 (L): C 176.536 176.536 178.092 -1.556 RESID 160 (L): CA 55.384 55.384 58.093 -2.709 RESID 160 (L): CB 36.695 36.695 41.257 -4.562 RESID 160 (L): H 8.165 8.165 8.819 -0.654 RESID 161 (K): N 117.371 117.371 119.460 -2.089 RESID 161 (K): HA 3.996 3.996 3.927 0.069 RESID 161 (K): C 177.885 177.885 178.547 -0.662 RESID 161 (K): CA 56.215 56.215 59.370 -3.155 RESID 161 (K): CB 30.046 30.046 32.365 -2.319 RESID 161 (K): H 8.279 8.279 8.195 0.084 RESID 162 (E): N 121.556 121.556 117.962 3.594 RESID 162 (E): HA 3.888 3.888 4.148 -0.260 RESID 162 (E): C 175.783 175.783 177.894 -2.111 RESID 162 (E): CA 56.189 56.189 58.058 -1.869 RESID 162 (E): CB 27.097 27.097 29.606 -2.509 RESID 162 (E): H 7.785 7.785 7.650 0.135 RESID 163 (L): N 118.309 118.309 117.561 0.748 RESID 163 (L): HA 4.077 4.077 4.393 -0.316 RESID 163 (L): C 174.035 174.035 177.363 -3.328 RESID 163 (L): CA 52.855 52.855 54.841 -1.986 RESID 163 (L): CB 39.739 39.739 42.259 -2.520 RESID 163 (L): H 7.761 7.761 7.396 0.365 RESID 164 (G): N 105.113 105.113 106.939 -1.826 RESID 164 (G): C 171.419 171.419 174.951 -3.532 RESID 164 (G): CA 42.400 42.400 45.659 -3.259 RESID 164 (G): H 7.541 7.541 7.304 0.237 RESID 165 (L): N 119.694 119.694 117.419 2.275 RESID 165 (L): HA 4.099 4.099 4.746 -0.647 RESID 165 (L): C 173.046 173.046 175.444 -2.398 RESID 165 (L): CA 53.143 53.143 54.174 -1.031 RESID 165 (L): CB 39.851 39.851 43.105 -3.254 RESID 165 (L): H 7.092 7.092 7.293 -0.201 RESID 166 (K): N 120.238 120.238 114.308 5.930 RESID 166 (K): HA 4.479 4.479 4.547 -0.068 RESID 166 (K): C 172.130 172.130 176.922 -4.792 RESID 166 (K): CA 51.673 51.673 55.016 -3.343 RESID 166 (K): CB 32.767 32.767 34.757 -1.990 RESID 166 (K): H 8.762 8.762 7.925 0.837 RESID 167 (T): N 112.584 112.584 113.828 -1.244 RESID 167 (T): HA 4.099 4.099 4.337 -0.238 RESID 167 (T): C 171.075 171.075 174.418 -3.343 RESID 167 (T): CA 61.596 61.596 64.635 -3.039 RESID 167 (T): CB 66.846 66.846 68.216 -1.370 RESID 167 (T): H 8.193 8.193 8.385 -0.192 RESID 168 (D): N 120.502 120.502 118.604 1.898 RESID 168 (D): HA 4.449 4.449 4.742 -0.293 RESID 168 (D): C 172.811 172.811 175.108 -2.297 RESID 168 (D): CA 53.643 53.643 53.574 0.069 RESID 168 (D): CB 36.760 36.760 41.934 -5.174 RESID 168 (D): H 8.875 8.875 7.937 0.938 RESID 169 (D): N 121.364 121.364 119.779 1.585 RESID 169 (D): HA 4.816 4.816 4.779 0.037 RESID 169 (D): C 171.282 171.282 174.874 -3.592 RESID 169 (D): CA 52.436 52.436 52.959 -0.523 RESID 169 (D): CB 40.506 40.506 42.800 -2.294 RESID 169 (D): H 7.871 7.871 7.974 -0.103 RESID 170 (L): N 121.018 121.018 119.704 1.314 RESID 170 (L): HA 5.205 5.205 4.948 0.257 RESID 170 (L): C 173.496 173.496 175.063 -1.567 RESID 170 (L): CA 50.766 50.766 54.511 -3.745 RESID 170 (L): CB 42.906 42.906 45.613 -2.707 RESID 170 (L): H 8.097 8.097 8.229 -0.132 RESID 171 (L): N 124.862 124.862 125.159 -0.297 RESID 171 (L): HA 5.173 5.173 5.238 -0.065 RESID 171 (L): C 172.309 172.309 175.453 -3.144 RESID 171 (L): CA 50.683 50.683 52.868 -2.186 RESID 171 (L): CB 42.003 42.003 44.188 -2.185 RESID 171 (L): H 8.832 8.832 8.950 -0.118 RESID 172 (L): N 120.993 120.993 122.521 -1.528 RESID 172 (L): HA 5.442 5.442 5.410 0.032 RESID 172 (L): C 173.470 173.470 176.129 -2.659 RESID 172 (L): CA 50.643 50.643 53.382 -2.739 RESID 172 (L): CB 42.887 42.887 45.397 -2.510 RESID 172 (L): H 8.749 8.749 8.729 0.020 RESID 173 (I): N 122.853 122.853 122.297 0.556 RESID 173 (I): HA 4.767 4.767 4.910 -0.143 RESID 173 (I): C 172.167 172.167 175.063 -2.896 RESID 173 (I): CA 58.772 58.772 59.318 -0.546 RESID 173 (I): CB 37.255 37.255 37.386 -0.132 RESID 173 (I): H 8.995 8.995 8.830 0.165 RESID 174 (R): N 123.857 123.857 127.751 -3.894 RESID 174 (R): HA 4.677 4.677 4.825 -0.148 RESID 174 (R): C 172.976 172.976 174.949 -1.973 RESID 174 (R): CA 51.432 51.432 54.097 -2.666 RESID 174 (R): CB 32.071 32.071 34.970 -2.899 RESID 174 (R): H 8.719 8.719 9.117 -0.398 RESID 175 (G): N 107.316 107.316 109.006 -1.690 RESID 175 (G): C 171.907 171.907 173.180 -1.273 RESID 175 (G): CA 42.856 42.856 44.042 -1.186 RESID 175 (G): H 8.819 8.819 8.594 0.225 RESID 176 (K): N 123.236 123.236 123.027 0.209 RESID 176 (K): HA 4.186 4.186 4.614 -0.428 RESID 176 (K): C 174.264 174.264 175.519 -1.255 RESID 176 (K): CA 54.457 54.457 55.139 -0.682 RESID 176 (K): CB 30.881 30.881 35.334 -4.453 RESID 176 (K): H 7.892 7.892 8.572 -0.680 RESID 177 (I): N 123.107 123.107 121.026 2.081 RESID 177 (I): HA 4.125 4.125 4.286 -0.161 RESID 177 (I): C 173.624 173.624 176.259 -2.635 RESID 177 (I): CA 58.457 58.457 60.480 -2.023 RESID 177 (I): CB 35.974 35.974 36.794 -0.820 RESID 177 (I): H 8.336 8.336 8.499 -0.163 RESID 178 (S): N 119.794 119.794 122.003 -2.209 RESID 178 (S): HA 4.412 4.412 4.495 -0.083 RESID 178 (S): C 171.390 171.390 174.733 -3.343 RESID 178 (S): CA 55.133 55.133 57.693 -2.560 RESID 178 (S): CB 61.209 61.209 63.877 -2.668 RESID 178 (S): H 8.321 8.321 8.741 -0.420 RESID 179 (N): N 121.785 121.785 121.381 0.404 RESID 179 (N): HA 4.739 4.739 4.762 -0.023 RESID 179 (N): C 171.591 171.591 174.365 -2.774 RESID 179 (N): CA 50.627 50.627 52.624 -1.997 RESID 179 (N): CB 36.475 36.475 37.867 -1.392 RESID 179 (N): H 8.434 8.434 8.292 0.142 N HA C CA CB H RESID 97 (E): 0.877 0.024 -2.458 -3.204 -2.405 0.043 RESID 98 (G): -1.576 ----- -2.681 -3.095 ----- 0.129 RESID 99 (R): 1.747 -0.063 -2.194 -3.478 -2.562 -0.085 RESID 100 (H): 5.304 -0.333 -3.049 -1.901 -4.285 0.844 RESID 101 (M): 2.350 -0.319 -4.082 -2.454 -3.223 -0.093 RESID 102 (D): -0.929 0.178 -2.546 -4.066 -2.776 -0.097 RESID 103 (L): -4.271 0.189 -3.020 -3.050 -0.421 0.291 RESID 104 (T): -2.388 0.183 -4.118 -2.740 -2.020 -0.077 RESID 105 (I): -2.048 0.296 -2.807 -3.138 -2.052 0.600 RESID 106 (S): 0.774 -0.053 -2.021 -3.877 -4.220 -0.051 RESID 107 (N): 0.804 0.060 -2.752 -3.172 -3.356 -0.245 RESID 108 (E): -1.844 -0.205 -2.420 -2.676 -2.164 0.058 RESID 109 (L): -1.015 -0.039 -1.930 -2.408 -4.829 0.404 RESID 110 (T): -2.294 -0.065 -2.295 -3.540 -3.045 -0.579 RESID 111 (G): -0.047 ----- -3.419 -2.291 ----- 0.192 RESID 112 (E): -1.002 -0.322 -3.784 -2.678 -1.193 -0.282 RESID 113 (I): 0.799 0.323 -4.154 -2.064 -0.820 -0.281 RESID 114 (Y): 1.557 0.004 -4.863 -2.710 -1.746 0.268 RESID 115 (G): 1.891 ----- -3.772 -3.143 ----- -0.263 RESID 116 (P): ----- -0.009 -2.363 -3.053 -0.378 ----- RESID 117 (I): 2.549 -0.277 -3.815 -2.669 -2.954 0.833 RESID 118 (E): -2.220 0.270 -2.443 -3.546 -1.827 -0.417 RESID 119 (V): -0.302 0.119 -2.008 -3.074 -2.820 0.290 RESID 120 (S): 0.087 -0.918 -2.805 -1.236 -3.880 -0.272 RESID 121 (E): -0.244 -0.090 -4.908 -3.476 -2.927 -0.126 RESID 122 (D): -4.093 0.023 -2.875 -2.748 -1.977 -0.230 RESID 123 (M): 1.671 -0.356 -2.576 -2.203 -2.251 0.036 RESID 124 (A): 0.773 -0.342 -0.407 -2.186 -3.301 0.206 RESID 125 (L): 2.488 -0.237 -2.655 -2.726 -4.614 -0.253 RESID 126 (T): -2.435 -0.326 -1.623 -3.076 -2.855 -0.564 RESID 127 (D): -0.918 0.027 -2.217 -2.655 -2.625 -0.340 RESID 128 (L): 2.694 0.054 -2.348 -2.447 -3.940 -0.260 RESID 129 (I): 0.403 -0.304 -2.913 -3.810 -4.190 0.711 RESID 130 (A): -1.694 -0.014 -1.544 -2.420 -3.195 -0.381 RESID 131 (L): 2.191 0.042 -2.434 -1.861 -2.710 -0.381 RESID 132 (L): -0.105 -0.210 -1.208 -2.862 -3.005 0.301 RESID 133 (Q): 2.570 0.278 -3.666 -3.038 -1.671 0.446 RESID 134 (A): -0.035 -0.019 -1.653 -2.072 -2.422 0.031 RESID 135 (D): -3.863 0.088 -1.850 -2.842 -2.007 -0.222 RESID 136 (C): -1.583 -0.656 -3.646 -4.035 -2.837 -0.027 RESID 137 (G): -1.525 ----- -2.412 -2.167 ----- 0.196 RESID 138 (F): -0.802 0.376 -2.728 -3.266 -1.951 -0.457 RESID 139 (D): 6.714 -0.145 -1.781 -2.822 -3.158 3.170 RESID 140 (K): -0.188 -0.049 -3.340 -2.689 -2.027 0.277 RESID 141 (T): -0.727 -0.079 -3.437 -4.215 -2.410 -0.224 RESID 142 (K): -0.135 -0.193 -2.635 -2.819 -1.505 -0.485 RESID 143 (H): 4.824 0.391 -3.121 -4.078 0.419 -0.003 RESID 144 (D): -0.789 -0.074 -3.230 -2.426 -0.975 -0.030 RESID 145 (L): 0.477 0.099 -2.764 -3.563 -2.470 0.182 RESID 146 (Y): 0.599 -0.507 -1.857 -2.032 -2.052 0.385 RESID 147 (Y): -2.734 -0.007 -2.413 -3.197 -4.590 -0.293 RESID 148 (N): 0.095 -0.066 -3.277 -1.654 -3.756 0.158 RESID 149 (M): 4.365 0.175 -2.223 -3.621 -1.205 -0.036 RESID 150 (D): 1.738 -0.081 -2.566 -1.597 -3.939 0.235 RESID 151 (I): 1.657 -0.427 -2.014 -1.977 -1.928 -0.050 RESID 152 (L): 0.767 0.037 -3.969 -3.559 -3.031 0.086 RESID 153 (D): -0.344 -0.137 -3.294 -2.541 -2.674 -0.393 RESID 154 (S): -3.571 -0.350 -3.347 -2.372 -2.454 -0.682 RESID 155 (N): -0.120 -0.090 -1.725 -2.272 -3.227 0.129 RESID 156 (R): 0.899 0.036 -2.966 -2.869 -1.967 0.003 RESID 157 (T): -1.188 -0.103 -2.793 -2.685 -2.220 -0.237 RESID 158 (Q): 0.662 -0.311 -3.497 -2.065 -1.745 -0.559 RESID 159 (S): 1.291 -0.021 -3.831 -3.913 -0.940 -0.506 RESID 160 (L): -7.208 -0.077 -1.556 -2.709 -4.562 -0.654 RESID 161 (K): -2.089 0.069 -0.662 -3.155 -2.319 0.084 RESID 162 (E): 3.594 -0.260 -2.111 -1.869 -2.509 0.135 RESID 163 (L): 0.748 -0.316 -3.328 -1.986 -2.520 0.365 RESID 164 (G): -1.826 ----- -3.532 -3.259 ----- 0.237 RESID 165 (L): 2.275 -0.647 -2.398 -1.031 -3.254 -0.201 RESID 166 (K): 5.930 -0.068 -4.792 -3.343 -1.990 0.837 RESID 167 (T): -1.244 -0.238 -3.343 -3.039 -1.370 -0.192 RESID 168 (D): 1.898 -0.293 -2.297 0.069 -5.174 0.938 RESID 169 (D): 1.585 0.037 -3.592 -0.523 -2.294 -0.103 RESID 170 (L): 1.314 0.257 -1.567 -3.745 -2.707 -0.132 RESID 171 (L): -0.297 -0.065 -3.144 -2.186 -2.185 -0.118 RESID 172 (L): -1.528 0.032 -2.659 -2.739 -2.510 0.020 RESID 173 (I): 0.556 -0.143 -2.896 -0.546 -0.132 0.165 RESID 174 (R): -3.894 -0.148 -1.973 -2.666 -2.899 -0.398 RESID 175 (G): -1.690 ----- -1.273 -1.186 ----- 0.225 RESID 176 (K): 0.209 -0.428 -1.255 -0.682 -4.453 -0.680 RESID 177 (I): 2.081 -0.161 -2.635 -2.023 -0.820 -0.163 RESID 178 (S): -2.209 -0.083 -3.343 -2.560 -2.668 -0.420 RESID 179 (N): 0.404 -0.023 -2.774 -1.997 -1.392 0.142 DATA CS_STAT_INFO N RMS: 2.337 ppm Count: 83 Average Difference: -0.115 +/- 2.348 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 90 Average Difference: 0.086 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 2.870 ppm Count: 84 Average Difference: 2.731 +/- 0.886 ppm DATA CS_STAT_INFO CA RMS: 2.772 ppm Count: 84 Average Difference: 2.641 +/- 0.846 ppm DATA CS_STAT_INFO CB RMS: 2.773 ppm Count: 78 Average Difference: 2.538 +/- 1.125 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 83 Average Difference: -0.016 +/- 0.500 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 119.644 3.725 RESID 96 (I): HA 4.028 4.028 4.370 -0.342 RESID 96 (I): C 173.090 173.090 176.396 -3.306 RESID 96 (I): CA 58.179 58.179 60.540 -2.361 RESID 96 (I): CB 35.986 35.986 39.340 -3.354 RESID 96 (I): H 7.966 7.966 8.212 -0.246 RESID 97 (E): N 125.407 125.407 122.502 2.905 RESID 97 (E): HA 4.223 4.223 4.268 -0.045 RESID 97 (E): C 173.962 173.962 176.941 -2.979 RESID 97 (E): CA 53.771 53.771 56.562 -2.792 RESID 97 (E): CB 27.694 27.694 29.846 -2.152 RESID 97 (E): H 8.445 8.445 8.882 -0.437 RESID 98 (G): N 110.529 110.529 107.887 2.642 RESID 98 (G): C 171.069 171.069 174.075 -3.006 RESID 98 (G): CA 42.322 42.322 44.693 -2.371 RESID 98 (G): H 8.333 8.333 7.785 0.548 RESID 99 (R): N 120.647 120.647 118.270 2.377 RESID 99 (R): HA 4.193 4.193 4.585 -0.392 RESID 99 (R): C 173.490 173.490 175.002 -1.512 RESID 99 (R): CA 53.749 53.749 56.092 -2.343 RESID 99 (R): CB 27.949 27.949 32.329 -4.380 RESID 99 (R): H 8.388 8.388 8.560 -0.172 RESID 100 (H): N 120.797 120.797 118.526 2.271 RESID 100 (H): HA 5.215 5.215 5.606 -0.391 RESID 100 (H): C 170.919 170.919 173.938 -3.019 RESID 100 (H): CA 51.853 51.853 54.215 -2.362 RESID 100 (H): CB 28.876 28.876 33.439 -4.563 RESID 100 (H): H 8.427 8.427 7.895 0.532 RESID 101 (M): N 118.999 118.999 118.668 0.331 RESID 101 (M): HA 4.600 4.600 4.838 -0.238 RESID 101 (M): C 170.000 170.000 173.651 -3.651 RESID 101 (M): CA 51.785 51.785 54.246 -2.461 RESID 101 (M): CB 33.540 33.540 36.706 -3.166 RESID 101 (M): H 9.123 9.123 9.086 0.037 RESID 102 (D): N 122.054 122.054 122.218 -0.164 RESID 102 (D): HA 5.491 5.491 5.281 0.210 RESID 102 (D): C 173.413 173.413 175.683 -2.270 RESID 102 (D): CA 50.320 50.320 53.600 -3.280 RESID 102 (D): CB 39.722 39.722 42.381 -2.659 RESID 102 (D): H 8.469 8.469 8.428 0.041 RESID 103 (L): N 122.521 122.521 125.611 -3.090 RESID 103 (L): HA 5.046 5.046 4.945 0.101 RESID 103 (L): C 173.374 173.374 176.619 -3.245 RESID 103 (L): CA 50.607 50.607 53.424 -2.817 RESID 103 (L): CB 43.482 43.482 44.239 -0.757 RESID 103 (L): H 8.906 8.906 8.593 0.313 RESID 104 (T): N 118.388 118.388 121.661 -3.273 RESID 104 (T): HA 4.742 4.742 4.445 0.297 RESID 104 (T): C 169.447 169.447 173.393 -3.946 RESID 104 (T): CA 59.633 59.633 62.789 -3.156 RESID 104 (T): CB 67.582 67.582 69.655 -2.073 RESID 104 (T): H 8.252 8.252 8.177 0.075 RESID 105 (I): N 125.507 125.507 127.247 -1.740 RESID 105 (I): HA 5.101 5.101 4.987 0.114 RESID 105 (I): C 172.181 172.181 175.085 -2.904 RESID 105 (I): CA 55.943 55.943 58.828 -2.885 RESID 105 (I): CB 37.062 37.062 39.114 -2.052 RESID 105 (I): H 8.899 8.899 8.313 0.586 RESID 106 (S): N 121.089 121.089 120.964 0.125 RESID 106 (S): HA 5.069 5.069 5.182 -0.113 RESID 106 (S): C 170.721 170.721 172.855 -2.134 RESID 106 (S): CA 52.959 52.959 56.834 -3.876 RESID 106 (S): CB 61.679 61.679 66.649 -4.970 RESID 106 (S): H 9.002 9.002 9.017 -0.015 RESID 107 (N): N 125.868 125.868 122.964 2.904 RESID 107 (N): HA 4.979 4.979 4.899 0.080 RESID 107 (N): C 172.989 172.989 175.872 -2.883 RESID 107 (N): CA 49.736 49.736 52.876 -3.140 RESID 107 (N): CB 36.444 36.444 39.991 -3.547 RESID 107 (N): H 8.925 8.925 9.009 -0.084 RESID 108 (E): N 125.394 125.394 126.998 -1.604 RESID 108 (E): HA 4.056 4.056 4.184 -0.128 RESID 108 (E): C 175.116 175.116 177.194 -2.078 RESID 108 (E): CA 55.648 55.648 58.227 -2.579 RESID 108 (E): CB 27.700 27.700 29.807 -2.107 RESID 108 (E): H 8.812 8.812 8.827 -0.015 RESID 109 (L): N 118.962 118.962 119.268 -0.306 RESID 109 (L): HA 4.237 4.237 4.288 -0.051 RESID 109 (L): C 176.749 176.749 178.451 -1.702 RESID 109 (L): CA 54.582 54.582 56.522 -1.940 RESID 109 (L): CB 37.973 37.973 42.986 -5.013 RESID 109 (L): H 8.451 8.451 8.106 0.345 RESID 110 (T): N 106.273 106.273 108.687 -2.414 RESID 110 (T): HA 4.347 4.347 4.425 -0.078 RESID 110 (T): C 173.847 173.847 176.174 -2.327 RESID 110 (T): CA 58.381 58.381 61.512 -3.131 RESID 110 (T): CB 67.866 67.866 70.251 -2.385 RESID 110 (T): H 7.277 7.277 8.055 -0.778 RESID 111 (G): N 111.840 111.840 110.332 1.508 RESID 111 (G): C 171.299 171.299 175.251 -3.952 RESID 111 (G): CA 42.965 42.965 45.458 -2.493 RESID 111 (G): H 8.277 8.277 7.799 0.478 RESID 112 (E): N 119.781 119.781 120.740 -0.959 RESID 112 (E): HA 4.164 4.164 4.329 -0.165 RESID 112 (E): C 171.995 171.995 175.189 -3.194 RESID 112 (E): CA 53.639 53.639 57.061 -3.422 RESID 112 (E): CB 29.521 29.521 30.837 -1.316 RESID 112 (E): H 7.529 7.529 7.796 -0.267 RESID 113 (I): N 122.444 122.444 123.598 -1.154 RESID 113 (I): HA 4.703 4.703 4.575 0.128 RESID 113 (I): C 172.266 172.266 175.803 -3.537 RESID 113 (I): CA 56.970 56.970 59.129 -2.159 RESID 113 (I): CB 37.026 37.026 38.339 -1.313 RESID 113 (I): H 8.171 8.171 8.361 -0.190 RESID 114 (Y): N 128.112 128.112 126.752 1.360 RESID 114 (Y): HA 4.770 4.770 4.822 -0.052 RESID 114 (Y): C 171.658 171.658 176.148 -4.490 RESID 114 (Y): CA 53.773 53.773 57.021 -3.248 RESID 114 (Y): CB 38.812 38.812 41.192 -2.380 RESID 114 (Y): H 9.437 9.437 8.943 0.494 RESID 115 (G): N 110.310 110.310 108.183 2.127 RESID 115 (G): C 168.928 168.928 172.549 -3.621 RESID 115 (G): CA 40.748 40.748 43.475 -2.727 RESID 115 (G): H 8.382 8.382 8.635 -0.253 RESID 116 (P): HA 4.636 4.636 4.477 0.159 RESID 116 (P): C 173.928 173.928 176.359 -2.431 RESID 116 (P): CA 59.684 59.684 62.851 -3.167 RESID 116 (P): CB 31.606 31.606 31.773 -0.167 RESID 117 (I): N 123.634 123.634 121.249 2.385 RESID 117 (I): HA 4.341 4.341 4.491 -0.150 RESID 117 (I): C 171.195 171.195 174.996 -3.801 RESID 117 (I): CA 57.024 57.024 59.903 -2.879 RESID 117 (I): CB 37.275 37.275 39.295 -2.020 RESID 117 (I): H 9.534 9.534 8.728 0.806 RESID 118 (E): N 125.901 125.901 128.313 -2.412 RESID 118 (E): HA 5.016 5.016 4.504 0.512 RESID 118 (E): C 173.573 173.573 175.634 -2.061 RESID 118 (E): CA 52.809 52.809 56.404 -3.595 RESID 118 (E): CB 27.887 27.887 29.477 -1.590 RESID 118 (E): H 8.296 8.296 8.720 -0.424 RESID 119 (V): N 119.239 119.239 118.965 0.274 RESID 119 (V): HA 4.615 4.615 4.360 0.255 RESID 119 (V): C 172.108 172.108 174.375 -2.267 RESID 119 (V): CA 55.743 55.743 59.057 -3.314 RESID 119 (V): CB 32.959 32.959 35.914 -2.955 RESID 119 (V): H 8.979 8.979 8.671 0.308 RESID 120 (S): N 114.845 114.845 114.862 -0.017 RESID 120 (S): HA 4.383 4.383 5.191 -0.808 RESID 120 (S): C 173.572 173.572 176.212 -2.640 RESID 120 (S): CA 54.569 54.569 56.874 -2.305 RESID 120 (S): CB 61.278 61.278 65.624 -4.346 RESID 120 (S): H 8.171 8.171 8.250 -0.079 RESID 121 (E): N 124.493 124.493 122.777 1.716 RESID 121 (E): HA 4.033 4.033 4.071 -0.038 RESID 121 (E): C 171.865 171.865 177.320 -5.455 RESID 121 (E): CA 55.546 55.546 59.203 -3.657 RESID 121 (E): CB 26.688 26.688 29.613 -2.925 RESID 121 (E): H 8.474 8.474 8.951 -0.477 RESID 122 (D): N 114.875 114.875 118.594 -3.719 RESID 122 (D): HA 4.643 4.643 4.631 0.012 RESID 122 (D): C 172.956 172.956 175.500 -2.544 RESID 122 (D): CA 51.240 51.240 53.824 -2.584 RESID 122 (D): CB 38.661 38.661 41.081 -2.420 RESID 122 (D): H 7.755 7.755 8.462 -0.707 RESID 123 (M): N 122.256 122.256 120.406 1.850 RESID 123 (M): HA 3.990 3.990 4.402 -0.412 RESID 123 (M): C 172.097 172.097 174.484 -2.387 RESID 123 (M): CA 53.909 53.909 55.828 -1.919 RESID 123 (M): CB 31.724 31.724 34.183 -2.459 RESID 123 (M): H 7.401 7.401 7.377 0.024 RESID 124 (A): N 127.989 127.989 126.967 1.022 RESID 124 (A): HA 4.185 4.185 4.580 -0.395 RESID 124 (A): C 177.582 177.582 177.979 -0.397 RESID 124 (A): CA 49.111 49.111 51.244 -2.133 RESID 124 (A): CB 16.897 16.897 20.246 -3.349 RESID 124 (A): H 8.852 8.852 8.486 0.366 RESID 125 (L): N 124.744 124.744 122.875 1.869 RESID 125 (L): HA 3.810 3.810 4.048 -0.238 RESID 125 (L): C 175.807 175.807 178.354 -2.547 RESID 125 (L): CA 55.705 55.705 58.364 -2.659 RESID 125 (L): CB 37.002 37.002 41.692 -4.690 RESID 125 (L): H 8.624 8.624 8.930 -0.306 RESID 126 (T): N 107.639 107.639 109.699 -2.060 RESID 126 (T): HA 3.747 3.747 4.049 -0.302 RESID 126 (T): C 174.479 174.479 175.995 -1.516 RESID 126 (T): CA 62.482 62.482 65.798 -3.316 RESID 126 (T): CB 65.431 65.431 68.323 -2.892 RESID 126 (T): H 7.704 7.704 8.499 -0.795 RESID 127 (D): N 121.897 121.897 122.801 -0.904 RESID 127 (D): HA 4.600 4.600 4.555 0.045 RESID 127 (D): C 175.970 175.970 178.250 -2.280 RESID 127 (D): CA 54.281 54.281 56.845 -2.564 RESID 127 (D): CB 37.779 37.779 40.208 -2.429 RESID 127 (D): H 7.020 7.020 7.355 -0.335 RESID 128 (L): N 125.095 125.095 122.419 2.676 RESID 128 (L): HA 4.093 4.093 4.032 0.061 RESID 128 (L): C 175.625 175.625 178.050 -2.425 RESID 128 (L): CA 55.275 55.275 57.728 -2.454 RESID 128 (L): CB 37.801 37.801 41.745 -3.944 RESID 128 (L): H 7.775 7.775 8.073 -0.298 RESID 129 (I): N 119.087 119.087 118.698 0.389 RESID 129 (I): HA 3.171 3.171 3.448 -0.277 RESID 129 (I): C 174.699 174.699 177.652 -2.953 RESID 129 (I): CA 61.600 61.600 65.424 -3.824 RESID 129 (I): CB 33.160 33.160 37.339 -4.179 RESID 129 (I): H 8.506 8.506 7.920 0.586 RESID 130 (A): N 121.150 121.150 122.595 -1.445 RESID 130 (A): HA 4.229 4.229 4.006 0.223 RESID 130 (A): C 178.076 178.076 179.441 -1.365 RESID 130 (A): CA 52.675 52.675 55.184 -2.509 RESID 130 (A): CB 15.091 15.091 18.412 -3.321 RESID 130 (A): H 7.414 7.414 7.836 -0.422 RESID 131 (L): N 122.122 122.122 119.842 2.280 RESID 131 (L): HA 4.133 4.133 4.116 0.017 RESID 131 (L): C 175.953 175.953 178.430 -2.477 RESID 131 (L): CA 55.738 55.738 57.516 -1.778 RESID 131 (L): CB 39.175 39.175 41.902 -2.727 RESID 131 (L): H 7.411 7.411 7.836 -0.425 RESID 132 (L): N 118.373 118.373 118.576 -0.203 RESID 132 (L): HA 3.720 3.720 3.911 -0.191 RESID 132 (L): C 178.439 178.439 179.539 -1.100 RESID 132 (L): CA 54.750 54.750 57.743 -2.993 RESID 132 (L): CB 37.945 37.945 40.956 -3.011 RESID 132 (L): H 8.393 8.393 8.170 0.223 RESID 133 (Q): N 121.342 121.342 119.134 2.208 RESID 133 (Q): HA 4.671 4.671 4.407 0.264 RESID 133 (Q): C 174.767 174.767 178.632 -3.865 RESID 133 (Q): CA 55.942 55.942 58.871 -2.929 RESID 133 (Q): CB 26.894 26.894 28.735 -1.841 RESID 133 (Q): H 8.879 8.879 8.364 0.515 RESID 134 (A): N 121.096 121.096 121.241 -0.145 RESID 134 (A): HA 4.157 4.157 4.150 0.007 RESID 134 (A): C 177.346 177.346 178.736 -1.390 RESID 134 (A): CA 52.093 52.093 54.465 -2.373 RESID 134 (A): CB 16.159 16.159 18.587 -2.428 RESID 134 (A): H 7.446 7.446 7.585 -0.139 RESID 135 (D): N 114.176 114.176 117.972 -3.796 RESID 135 (D): HA 4.781 4.781 4.666 0.115 RESID 135 (D): C 175.627 175.627 177.623 -1.996 RESID 135 (D): CA 53.144 53.144 55.670 -2.526 RESID 135 (D): CB 40.130 40.130 42.676 -2.546 RESID 135 (D): H 8.422 8.422 8.658 -0.236 RESID 136 (C): N 114.632 114.632 117.815 -3.183 RESID 136 (C): HA 4.115 4.115 4.451 -0.336 RESID 136 (C): C 171.829 171.829 175.523 -3.694 RESID 136 (C): CA 54.206 54.206 58.643 -4.437 RESID 136 (C): CB 26.851 26.851 29.331 -2.480 RESID 136 (C): H 7.675 7.675 7.743 -0.068 RESID 137 (G): N 106.852 106.852 108.532 -1.680 RESID 137 (G): C 171.901 171.901 174.417 -2.516 RESID 137 (G): CA 43.718 43.718 45.821 -2.103 RESID 137 (G): H 7.829 7.829 7.636 0.193 RESID 138 (F): N 120.603 120.603 121.022 -0.419 RESID 138 (F): HA 4.484 4.484 4.456 0.028 RESID 138 (F): C 171.363 171.363 174.327 -2.964 RESID 138 (F): CA 55.646 55.646 58.778 -3.132 RESID 138 (F): CB 38.335 38.335 40.649 -2.314 RESID 138 (F): H 7.339 7.339 7.876 -0.537 RESID 139 (D): N 133.493 133.493 125.733 7.760 RESID 139 (D): HA 4.649 4.649 4.703 -0.054 RESID 139 (D): C 173.524 173.524 175.182 -1.658 RESID 139 (D): CA 49.009 49.009 51.872 -2.863 RESID 139 (D): CB 39.445 39.445 42.804 -3.359 RESID 139 (D): H 10.624 10.624 7.879 2.745 RESID 140 (K): N 124.540 124.540 125.076 -0.536 RESID 140 (K): HA 3.972 3.972 4.156 -0.184 RESID 140 (K): C 174.182 174.182 177.141 -2.959 RESID 140 (K): CA 55.738 55.738 58.174 -2.436 RESID 140 (K): CB 29.829 29.829 31.765 -1.936 RESID 140 (K): H 8.858 8.858 8.556 0.302 RESID 141 (T): N 109.766 109.766 110.014 -0.248 RESID 141 (T): HA 4.200 4.200 4.299 -0.099 RESID 141 (T): C 172.694 172.694 175.355 -2.661 RESID 141 (T): CA 60.690 60.690 64.145 -3.455 RESID 141 (T): CB 66.700 66.700 69.397 -2.697 RESID 141 (T): H 8.477 8.477 8.327 0.150 RESID 142 (K): N 118.834 118.834 119.081 -0.247 RESID 142 (K): HA 4.293 4.293 4.311 -0.018 RESID 142 (K): C 173.009 173.009 176.530 -3.521 RESID 142 (K): CA 53.557 53.557 56.738 -3.181 RESID 142 (K): CB 33.173 33.173 34.462 -1.290 RESID 142 (K): H 7.078 7.078 7.384 -0.306 RESID 143 (H): N 121.743 121.743 118.831 2.912 RESID 143 (H): HA 5.411 5.411 5.308 0.103 RESID 143 (H): C 170.614 170.614 173.165 -2.551 RESID 143 (H): CA 51.177 51.177 54.849 -3.671 RESID 143 (H): CB 33.980 33.980 34.027 -0.047 RESID 143 (H): H 8.044 8.044 8.074 -0.030 RESID 144 (D): N 118.538 118.538 119.439 -0.901 RESID 144 (D): HA 5.194 5.194 5.381 -0.187 RESID 144 (D): C 171.326 171.326 174.201 -2.875 RESID 144 (D): CA 50.729 50.729 53.175 -2.446 RESID 144 (D): CB 44.169 44.169 45.366 -1.197 RESID 144 (D): H 9.037 9.037 9.306 -0.270 RESID 145 (L): N 123.222 123.222 123.152 0.070 RESID 145 (L): HA 5.195 5.195 5.192 0.003 RESID 145 (L): C 172.097 172.097 174.752 -2.655 RESID 145 (L): CA 50.489 50.489 53.882 -3.393 RESID 145 (L): CB 42.073 42.073 44.431 -2.358 RESID 145 (L): H 9.211 9.211 8.939 0.272 RESID 146 (Y): N 124.523 124.523 126.086 -1.563 RESID 146 (Y): HA 5.125 5.125 5.633 -0.508 RESID 146 (Y): C 172.960 172.960 174.598 -1.638 RESID 146 (Y): CA 54.224 54.224 56.228 -2.004 RESID 146 (Y): CB 39.521 39.521 41.552 -2.031 RESID 146 (Y): H 9.729 9.729 9.324 0.405 RESID 147 (Y): N 120.278 120.278 123.602 -3.324 RESID 147 (Y): HA 4.981 4.981 4.952 0.029 RESID 147 (Y): C 172.603 172.603 174.987 -2.384 RESID 147 (Y): CA 53.023 53.023 56.097 -3.074 RESID 147 (Y): CB 37.861 37.861 42.281 -4.420 RESID 147 (Y): H 8.847 8.847 9.120 -0.273 RESID 148 (N): N 127.571 127.571 128.655 -1.084 RESID 148 (N): HA 3.931 3.931 4.047 -0.116 RESID 148 (N): C 171.666 171.666 174.612 -2.946 RESID 148 (N): CA 52.146 52.146 53.650 -1.504 RESID 148 (N): CB 33.744 33.744 37.617 -3.873 RESID 148 (N): H 9.240 9.240 9.071 0.169 RESID 149 (M): N 114.800 114.800 109.776 5.024 RESID 149 (M): HA 4.332 4.332 4.244 0.088 RESID 149 (M): C 172.569 172.569 175.113 -2.544 RESID 149 (M): CA 53.375 53.375 57.147 -3.772 RESID 149 (M): CB 29.579 29.579 31.346 -1.768 RESID 149 (M): H 8.435 8.435 8.205 0.230 RESID 150 (D): N 120.771 120.771 120.270 0.501 RESID 150 (D): HA 4.901 4.901 5.031 -0.130 RESID 150 (D): C 171.523 171.523 174.452 -2.929 RESID 150 (D): CA 50.774 50.774 52.678 -1.904 RESID 150 (D): CB 40.618 40.618 44.062 -3.444 RESID 150 (D): H 8.049 8.049 7.776 0.273 RESID 151 (I): N 122.426 122.426 121.437 0.989 RESID 151 (I): HA 3.432 3.432 3.684 -0.252 RESID 151 (I): C 173.911 173.911 175.793 -1.882 RESID 151 (I): CA 58.923 58.923 61.200 -2.277 RESID 151 (I): CB 36.323 36.323 38.089 -1.766 RESID 151 (I): H 8.167 8.167 8.215 -0.048 RESID 152 (L): N 130.060 130.060 129.555 0.505 RESID 152 (L): HA 4.347 4.347 4.270 0.077 RESID 152 (L): C 171.941 171.941 175.786 -3.845 RESID 152 (L): CA 50.434 50.434 53.963 -3.529 RESID 152 (L): CB 39.131 39.131 42.096 -2.965 RESID 152 (L): H 8.879 8.879 8.610 0.269 RESID 153 (D): N 123.724 123.724 123.623 0.101 RESID 153 (D): HA 4.401 4.401 4.577 -0.176 RESID 153 (D): C 173.776 173.776 177.377 -3.601 RESID 153 (D): CA 51.498 51.498 53.869 -2.371 RESID 153 (D): CB 39.232 39.232 42.350 -3.118 RESID 153 (D): H 8.263 8.263 8.481 -0.218 RESID 154 (S): N 118.520 118.520 122.751 -4.231 RESID 154 (S): HA 3.946 3.946 4.278 -0.332 RESID 154 (S): C 171.147 171.147 174.998 -3.851 RESID 154 (S): CA 57.414 57.414 60.081 -2.667 RESID 154 (S): CB 60.625 60.625 63.037 -2.412 RESID 154 (S): H 8.148 8.148 8.739 -0.591 RESID 155 (N): N 117.858 117.858 118.427 -0.569 RESID 155 (N): HA 4.669 4.669 4.796 -0.127 RESID 155 (N): C 173.214 173.214 175.100 -1.886 RESID 155 (N): CA 50.617 50.617 53.428 -2.811 RESID 155 (N): CB 36.386 36.386 38.907 -2.521 RESID 155 (N): H 8.447 8.447 8.285 0.162 RESID 156 (R): N 120.412 120.412 121.621 -1.209 RESID 156 (R): HA 4.275 4.275 4.431 -0.156 RESID 156 (R): C 173.254 173.254 176.845 -3.591 RESID 156 (R): CA 54.165 54.165 56.294 -2.129 RESID 156 (R): CB 28.513 28.513 29.744 -1.231 RESID 156 (R): H 7.573 7.573 7.475 0.098 RESID 157 (T): N 111.331 111.331 119.930 -8.599 RESID 157 (T): HA 4.299 4.299 4.268 0.031 RESID 157 (T): C 171.802 171.802 174.716 -2.914 RESID 157 (T): CA 58.545 58.545 62.347 -3.802 RESID 157 (T): CB 66.406 66.406 67.874 -1.468 RESID 157 (T): H 8.074 8.074 8.676 -0.602 RESID 158 (Q): N 121.132 121.132 120.240 0.892 RESID 158 (Q): HA 4.300 4.300 4.484 -0.184 RESID 158 (Q): C 171.791 171.791 175.580 -3.789 RESID 158 (Q): CA 54.040 54.040 55.566 -1.526 RESID 158 (Q): CB 28.518 28.518 30.811 -2.293 RESID 158 (Q): H 7.212 7.212 7.624 -0.412 RESID 159 (S): N 116.035 116.035 114.981 1.054 RESID 159 (S): HA 4.914 4.914 4.856 0.058 RESID 159 (S): C 172.686 172.686 176.640 -3.954 RESID 159 (S): CA 53.828 53.828 57.908 -4.080 RESID 159 (S): CB 63.291 63.291 64.540 -1.249 RESID 159 (S): H 8.675 8.675 8.625 0.050 RESID 160 (L): N 117.232 117.232 124.617 -7.385 RESID 160 (L): HA 3.750 3.750 3.874 -0.124 RESID 160 (L): C 176.536 176.536 178.057 -1.521 RESID 160 (L): CA 55.384 55.384 58.047 -2.663 RESID 160 (L): CB 36.695 36.695 41.306 -4.611 RESID 160 (L): H 8.165 8.165 8.991 -0.826 RESID 161 (K): N 117.371 117.371 119.648 -2.277 RESID 161 (K): HA 3.996 3.996 3.909 0.087 RESID 161 (K): C 177.885 177.885 178.445 -0.560 RESID 161 (K): CA 56.215 56.215 59.462 -3.247 RESID 161 (K): CB 30.046 30.046 32.342 -2.296 RESID 161 (K): H 8.279 8.279 8.306 -0.027 RESID 162 (E): N 121.556 121.556 117.728 3.828 RESID 162 (E): HA 3.888 3.888 4.155 -0.267 RESID 162 (E): C 175.783 175.783 177.885 -2.102 RESID 162 (E): CA 56.189 56.189 57.947 -1.758 RESID 162 (E): CB 27.097 27.097 29.588 -2.491 RESID 162 (E): H 7.785 7.785 7.698 0.087 RESID 163 (L): N 118.309 118.309 117.707 0.602 RESID 163 (L): HA 4.077 4.077 4.341 -0.264 RESID 163 (L): C 174.035 174.035 177.326 -3.291 RESID 163 (L): CA 52.855 52.855 55.026 -2.171 RESID 163 (L): CB 39.739 39.739 42.339 -2.600 RESID 163 (L): H 7.761 7.761 7.349 0.412 RESID 164 (G): N 105.113 105.113 105.624 -0.511 RESID 164 (G): C 171.419 171.419 174.608 -3.189 RESID 164 (G): CA 42.400 42.400 45.258 -2.858 RESID 164 (G): H 7.541 7.541 7.309 0.232 RESID 165 (L): N 119.694 119.694 116.254 3.440 RESID 165 (L): HA 4.099 4.099 4.949 -0.850 RESID 165 (L): C 173.046 173.046 174.952 -1.906 RESID 165 (L): CA 53.143 53.143 54.060 -0.917 RESID 165 (L): CB 39.851 39.851 43.029 -3.178 RESID 165 (L): H 7.092 7.092 7.136 -0.044 RESID 166 (K): N 120.238 120.238 118.899 1.339 RESID 166 (K): HA 4.479 4.479 4.834 -0.355 RESID 166 (K): C 172.130 172.130 177.355 -5.225 RESID 166 (K): CA 51.673 51.673 54.403 -2.729 RESID 166 (K): CB 32.767 32.767 34.807 -2.040 RESID 166 (K): H 8.762 8.762 9.209 -0.447 RESID 167 (T): N 112.584 112.584 113.357 -0.773 RESID 167 (T): HA 4.099 4.099 4.277 -0.178 RESID 167 (T): C 171.075 171.075 174.396 -3.321 RESID 167 (T): CA 61.596 61.596 64.075 -2.479 RESID 167 (T): CB 66.846 66.846 68.397 -1.552 RESID 167 (T): H 8.193 8.193 8.528 -0.335 RESID 168 (D): N 120.502 120.502 118.345 2.157 RESID 168 (D): HA 4.449 4.449 4.774 -0.325 RESID 168 (D): C 172.811 172.811 174.934 -2.123 RESID 168 (D): CA 53.643 53.643 53.401 0.242 RESID 168 (D): CB 36.760 36.760 41.378 -4.618 RESID 168 (D): H 8.875 8.875 8.217 0.658 RESID 169 (D): N 121.364 121.364 120.296 1.068 RESID 169 (D): HA 4.816 4.816 4.973 -0.157 RESID 169 (D): C 171.282 171.282 174.710 -3.428 RESID 169 (D): CA 52.436 52.436 53.898 -1.462 RESID 169 (D): CB 40.506 40.506 43.580 -3.074 RESID 169 (D): H 7.871 7.871 8.016 -0.145 RESID 170 (L): N 121.018 121.018 122.342 -1.324 RESID 170 (L): HA 5.205 5.205 5.218 -0.013 RESID 170 (L): C 173.496 173.496 175.111 -1.615 RESID 170 (L): CA 50.766 50.766 53.919 -3.153 RESID 170 (L): CB 42.906 42.906 44.617 -1.711 RESID 170 (L): H 8.097 8.097 8.532 -0.435 RESID 171 (L): N 124.862 124.862 124.586 0.276 RESID 171 (L): HA 5.173 5.173 5.048 0.125 RESID 171 (L): C 172.309 172.309 175.311 -3.002 RESID 171 (L): CA 50.683 50.683 52.945 -2.262 RESID 171 (L): CB 42.003 42.003 44.648 -2.645 RESID 171 (L): H 8.832 8.832 8.927 -0.095 RESID 172 (L): N 120.993 120.993 122.345 -1.352 RESID 172 (L): HA 5.442 5.442 5.389 0.053 RESID 172 (L): C 173.470 173.470 176.204 -2.734 RESID 172 (L): CA 50.643 50.643 53.398 -2.755 RESID 172 (L): CB 42.887 42.887 45.054 -2.167 RESID 172 (L): H 8.749 8.749 8.615 0.134 RESID 173 (I): N 122.853 122.853 122.158 0.695 RESID 173 (I): HA 4.767 4.767 4.964 -0.197 RESID 173 (I): C 172.167 172.167 174.783 -2.616 RESID 173 (I): CA 58.772 58.772 59.363 -0.591 RESID 173 (I): CB 37.255 37.255 37.533 -0.278 RESID 173 (I): H 8.995 8.995 8.723 0.272 RESID 174 (R): N 123.857 123.857 127.662 -3.805 RESID 174 (R): HA 4.677 4.677 4.725 -0.048 RESID 174 (R): C 172.976 172.976 174.578 -1.602 RESID 174 (R): CA 51.432 51.432 53.605 -2.173 RESID 174 (R): CB 32.071 32.071 34.947 -2.876 RESID 174 (R): H 8.719 8.719 8.890 -0.171 RESID 175 (G): N 107.316 107.316 108.849 -1.533 RESID 175 (G): C 171.907 171.907 174.460 -2.553 RESID 175 (G): CA 42.856 42.856 44.567 -1.711 RESID 175 (G): H 8.819 8.819 8.531 0.288 RESID 176 (K): N 123.236 123.236 123.308 -0.072 RESID 176 (K): HA 4.186 4.186 4.242 -0.056 RESID 176 (K): C 174.264 174.264 177.165 -2.901 RESID 176 (K): CA 54.457 54.457 56.713 -2.256 RESID 176 (K): CB 30.881 30.881 33.555 -2.674 RESID 176 (K): H 7.892 7.892 8.277 -0.385 RESID 177 (I): N 123.107 123.107 123.973 -0.866 RESID 177 (I): HA 4.125 4.125 4.187 -0.062 RESID 177 (I): C 173.624 173.624 176.140 -2.516 RESID 177 (I): CA 58.457 58.457 62.403 -3.946 RESID 177 (I): CB 35.974 35.974 37.203 -1.229 RESID 177 (I): H 8.336 8.336 8.424 -0.088 RESID 178 (S): N 119.794 119.794 121.084 -1.290 RESID 178 (S): HA 4.412 4.412 4.586 -0.174 RESID 178 (S): C 171.390 171.390 173.612 -2.222 RESID 178 (S): CA 55.133 55.133 57.979 -2.846 RESID 178 (S): CB 61.209 61.209 63.593 -2.385 RESID 178 (S): H 8.321 8.321 8.428 -0.107 RESID 179 (N): N 121.785 121.785 120.767 1.018 RESID 179 (N): HA 4.739 4.739 4.886 -0.147 RESID 179 (N): C 171.591 171.591 175.862 -4.271 RESID 179 (N): CA 50.627 50.627 53.178 -2.550 RESID 179 (N): CB 36.475 36.475 38.618 -2.143 RESID 179 (N): H 8.434 8.434 8.302 0.132 N HA C CA CB H RESID 97 (E): 2.905 -0.045 -2.979 -2.792 -2.152 -0.437 RESID 98 (G): 2.642 ----- -3.006 -2.371 ----- 0.548 RESID 99 (R): 2.377 -0.392 -1.512 -2.343 -4.380 -0.172 RESID 100 (H): 2.271 -0.391 -3.019 -2.362 -4.563 0.532 RESID 101 (M): 0.331 -0.238 -3.651 -2.461 -3.166 0.037 RESID 102 (D): -0.164 0.210 -2.270 -3.280 -2.659 0.041 RESID 103 (L): -3.090 0.101 -3.245 -2.817 -0.757 0.313 RESID 104 (T): -3.273 0.297 -3.946 -3.156 -2.073 0.075 RESID 105 (I): -1.740 0.114 -2.904 -2.885 -2.052 0.586 RESID 106 (S): 0.125 -0.113 -2.134 -3.876 -4.970 -0.015 RESID 107 (N): 2.904 0.080 -2.883 -3.140 -3.547 -0.084 RESID 108 (E): -1.604 -0.128 -2.078 -2.579 -2.107 -0.015 RESID 109 (L): -0.306 -0.051 -1.702 -1.940 -5.013 0.345 RESID 110 (T): -2.414 -0.078 -2.327 -3.131 -2.385 -0.778 RESID 111 (G): 1.508 ----- -3.952 -2.493 ----- 0.478 RESID 112 (E): -0.959 -0.165 -3.194 -3.422 -1.316 -0.267 RESID 113 (I): -1.154 0.128 -3.537 -2.159 -1.313 -0.190 RESID 114 (Y): 1.360 -0.052 -4.490 -3.248 -2.380 0.494 RESID 115 (G): 2.127 ----- -3.621 -2.727 ----- -0.253 RESID 116 (P): ----- 0.159 -2.431 -3.167 -0.167 ----- RESID 117 (I): 2.385 -0.150 -3.801 -2.879 -2.020 0.806 RESID 118 (E): -2.412 0.512 -2.061 -3.595 -1.590 -0.424 RESID 119 (V): 0.274 0.255 -2.267 -3.314 -2.955 0.308 RESID 120 (S): -0.017 -0.808 -2.640 -2.305 -4.346 -0.079 RESID 121 (E): 1.716 -0.038 -5.455 -3.657 -2.925 -0.477 RESID 122 (D): -3.719 0.012 -2.544 -2.584 -2.420 -0.707 RESID 123 (M): 1.850 -0.412 -2.387 -1.919 -2.459 0.024 RESID 124 (A): 1.022 -0.395 -0.397 -2.133 -3.349 0.366 RESID 125 (L): 1.869 -0.238 -2.547 -2.659 -4.690 -0.306 RESID 126 (T): -2.060 -0.302 -1.516 -3.316 -2.892 -0.795 RESID 127 (D): -0.904 0.045 -2.280 -2.564 -2.429 -0.335 RESID 128 (L): 2.676 0.061 -2.425 -2.454 -3.944 -0.298 RESID 129 (I): 0.389 -0.277 -2.953 -3.824 -4.179 0.586 RESID 130 (A): -1.445 0.223 -1.365 -2.509 -3.321 -0.422 RESID 131 (L): 2.280 0.017 -2.477 -1.778 -2.727 -0.425 RESID 132 (L): -0.203 -0.191 -1.100 -2.993 -3.011 0.223 RESID 133 (Q): 2.208 0.264 -3.865 -2.929 -1.841 0.515 RESID 134 (A): -0.145 0.007 -1.390 -2.373 -2.428 -0.139 RESID 135 (D): -3.796 0.115 -1.996 -2.526 -2.546 -0.236 RESID 136 (C): -3.183 -0.336 -3.694 -4.437 -2.480 -0.068 RESID 137 (G): -1.680 ----- -2.516 -2.103 ----- 0.193 RESID 138 (F): -0.419 0.028 -2.964 -3.132 -2.314 -0.537 RESID 139 (D): 7.760 -0.054 -1.658 -2.863 -3.359 2.745 RESID 140 (K): -0.536 -0.184 -2.959 -2.436 -1.936 0.302 RESID 141 (T): -0.248 -0.099 -2.661 -3.455 -2.697 0.150 RESID 142 (K): -0.247 -0.018 -3.521 -3.181 -1.290 -0.306 RESID 143 (H): 2.912 0.103 -2.551 -3.671 -0.047 -0.030 RESID 144 (D): -0.901 -0.187 -2.875 -2.446 -1.197 -0.270 RESID 145 (L): 0.070 0.003 -2.655 -3.393 -2.358 0.272 RESID 146 (Y): -1.563 -0.508 -1.638 -2.004 -2.031 0.405 RESID 147 (Y): -3.324 0.029 -2.384 -3.074 -4.420 -0.273 RESID 148 (N): -1.084 -0.116 -2.946 -1.504 -3.873 0.169 RESID 149 (M): 5.024 0.088 -2.544 -3.772 -1.768 0.230 RESID 150 (D): 0.501 -0.130 -2.929 -1.904 -3.444 0.273 RESID 151 (I): 0.989 -0.252 -1.882 -2.277 -1.766 -0.048 RESID 152 (L): 0.505 0.077 -3.845 -3.529 -2.965 0.269 RESID 153 (D): 0.101 -0.176 -3.601 -2.371 -3.118 -0.218 RESID 154 (S): -4.231 -0.332 -3.851 -2.667 -2.412 -0.591 RESID 155 (N): -0.569 -0.127 -1.886 -2.811 -2.521 0.162 RESID 156 (R): -1.209 -0.156 -3.591 -2.129 -1.231 0.098 RESID 157 (T): -8.599 0.031 -2.914 -3.802 -1.468 -0.602 RESID 158 (Q): 0.892 -0.184 -3.789 -1.526 -2.293 -0.412 RESID 159 (S): 1.054 0.058 -3.954 -4.080 -1.249 0.050 RESID 160 (L): -7.385 -0.124 -1.521 -2.663 -4.611 -0.826 RESID 161 (K): -2.277 0.087 -0.560 -3.247 -2.296 -0.027 RESID 162 (E): 3.828 -0.267 -2.102 -1.758 -2.491 0.087 RESID 163 (L): 0.602 -0.264 -3.291 -2.171 -2.600 0.412 RESID 164 (G): -0.511 ----- -3.189 -2.858 ----- 0.232 RESID 165 (L): 3.440 -0.850 -1.906 -0.917 -3.178 -0.044 RESID 166 (K): 1.339 -0.355 -5.225 -2.729 -2.040 -0.447 RESID 167 (T): -0.773 -0.178 -3.321 -2.479 -1.552 -0.335 RESID 168 (D): 2.157 -0.325 -2.123 0.242 -4.618 0.658 RESID 169 (D): 1.068 -0.157 -3.428 -1.462 -3.074 -0.145 RESID 170 (L): -1.324 -0.013 -1.615 -3.153 -1.711 -0.435 RESID 171 (L): 0.276 0.125 -3.002 -2.262 -2.645 -0.095 RESID 172 (L): -1.352 0.053 -2.734 -2.755 -2.167 0.134 RESID 173 (I): 0.695 -0.197 -2.616 -0.591 -0.278 0.272 RESID 174 (R): -3.805 -0.048 -1.602 -2.173 -2.876 -0.171 RESID 175 (G): -1.533 ----- -2.553 -1.711 ----- 0.288 RESID 176 (K): -0.072 -0.056 -2.901 -2.256 -2.674 -0.385 RESID 177 (I): -0.866 -0.062 -2.516 -3.946 -1.229 -0.088 RESID 178 (S): -1.290 -0.174 -2.222 -2.846 -2.385 -0.107 RESID 179 (N): 1.018 -0.147 -4.271 -2.550 -2.143 0.132 DATA CS_STAT_INFO N RMS: 2.469 ppm Count: 83 Average Difference: 0.063 +/- 2.484 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 90 Average Difference: 0.081 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 2.890 ppm Count: 84 Average Difference: 2.740 +/- 0.926 ppm DATA CS_STAT_INFO CA RMS: 2.773 ppm Count: 84 Average Difference: 2.665 +/- 0.770 ppm DATA CS_STAT_INFO CB RMS: 2.800 ppm Count: 78 Average Difference: 2.580 +/- 1.095 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 83 Average Difference: -0.003 +/- 0.474 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 122.813 0.556 RESID 96 (I): HA 4.028 4.028 4.328 -0.300 RESID 96 (I): C 173.090 173.090 175.897 -2.807 RESID 96 (I): CA 58.179 58.179 60.208 -2.029 RESID 96 (I): CB 35.986 35.986 38.195 -2.209 RESID 96 (I): H 7.966 7.966 8.097 -0.131 RESID 97 (E): N 125.407 125.407 125.641 -0.234 RESID 97 (E): HA 4.223 4.223 4.353 -0.130 RESID 97 (E): C 173.962 173.962 176.887 -2.925 RESID 97 (E): CA 53.771 53.771 56.567 -2.796 RESID 97 (E): CB 27.694 27.694 30.541 -2.848 RESID 97 (E): H 8.445 8.445 8.530 -0.085 RESID 98 (G): N 110.529 110.529 108.367 2.162 RESID 98 (G): C 171.069 171.069 173.926 -2.857 RESID 98 (G): CA 42.322 42.322 45.005 -2.683 RESID 98 (G): H 8.333 8.333 8.449 -0.116 RESID 99 (R): N 120.647 120.647 116.896 3.751 RESID 99 (R): HA 4.193 4.193 3.803 0.390 RESID 99 (R): C 173.490 173.490 174.595 -1.105 RESID 99 (R): CA 53.749 53.749 57.168 -3.419 RESID 99 (R): CB 27.949 27.949 27.653 0.296 RESID 99 (R): H 8.388 8.388 8.444 -0.056 RESID 100 (H): N 120.797 120.797 116.356 4.441 RESID 100 (H): HA 5.215 5.215 5.292 -0.077 RESID 100 (H): C 170.919 170.919 175.209 -4.290 RESID 100 (H): CA 51.853 51.853 54.831 -2.978 RESID 100 (H): CB 28.876 28.876 32.358 -3.482 RESID 100 (H): H 8.427 8.427 8.080 0.347 RESID 101 (M): N 118.999 118.999 120.250 -1.251 RESID 101 (M): HA 4.600 4.600 4.810 -0.210 RESID 101 (M): C 170.000 170.000 173.854 -3.854 RESID 101 (M): CA 51.785 51.785 54.211 -2.426 RESID 101 (M): CB 33.540 33.540 36.640 -3.100 RESID 101 (M): H 9.123 9.123 9.136 -0.013 RESID 102 (D): N 122.054 122.054 122.834 -0.780 RESID 102 (D): HA 5.491 5.491 5.291 0.200 RESID 102 (D): C 173.413 173.413 175.406 -1.993 RESID 102 (D): CA 50.320 50.320 53.520 -3.200 RESID 102 (D): CB 39.722 39.722 41.739 -2.017 RESID 102 (D): H 8.469 8.469 8.526 -0.057 RESID 103 (L): N 122.521 122.521 126.640 -4.119 RESID 103 (L): HA 5.046 5.046 4.633 0.413 RESID 103 (L): C 173.374 173.374 176.414 -3.040 RESID 103 (L): CA 50.607 50.607 53.730 -3.123 RESID 103 (L): CB 43.482 43.482 44.615 -1.133 RESID 103 (L): H 8.906 8.906 8.858 0.048 RESID 104 (T): N 118.388 118.388 121.541 -3.153 RESID 104 (T): HA 4.742 4.742 4.776 -0.034 RESID 104 (T): C 169.447 169.447 173.419 -3.972 RESID 104 (T): CA 59.633 59.633 62.317 -2.684 RESID 104 (T): CB 67.582 67.582 69.865 -2.283 RESID 104 (T): H 8.252 8.252 8.268 -0.016 RESID 105 (I): N 125.507 125.507 127.111 -1.604 RESID 105 (I): HA 5.101 5.101 4.711 0.390 RESID 105 (I): C 172.181 172.181 174.895 -2.714 RESID 105 (I): CA 55.943 55.943 59.224 -3.281 RESID 105 (I): CB 37.062 37.062 38.501 -1.439 RESID 105 (I): H 8.899 8.899 8.345 0.554 RESID 106 (S): N 121.089 121.089 122.495 -1.406 RESID 106 (S): HA 5.069 5.069 5.078 -0.009 RESID 106 (S): C 170.721 170.721 172.866 -2.145 RESID 106 (S): CA 52.959 52.959 57.323 -4.364 RESID 106 (S): CB 61.679 61.679 66.099 -4.420 RESID 106 (S): H 9.002 9.002 9.165 -0.163 RESID 107 (N): N 125.868 125.868 124.180 1.688 RESID 107 (N): HA 4.979 4.979 4.793 0.186 RESID 107 (N): C 172.989 172.989 175.673 -2.684 RESID 107 (N): CA 49.736 49.736 53.221 -3.485 RESID 107 (N): CB 36.444 36.444 39.316 -2.872 RESID 107 (N): H 8.925 8.925 9.160 -0.235 RESID 108 (E): N 125.394 125.394 127.059 -1.665 RESID 108 (E): HA 4.056 4.056 4.166 -0.110 RESID 108 (E): C 175.116 175.116 177.323 -2.207 RESID 108 (E): CA 55.648 55.648 58.399 -2.751 RESID 108 (E): CB 27.700 27.700 29.671 -1.971 RESID 108 (E): H 8.812 8.812 8.733 0.079 RESID 109 (L): N 118.962 118.962 116.687 2.275 RESID 109 (L): HA 4.237 4.237 4.344 -0.107 RESID 109 (L): C 176.749 176.749 178.000 -1.251 RESID 109 (L): CA 54.582 54.582 56.371 -1.789 RESID 109 (L): CB 37.973 37.973 42.865 -4.892 RESID 109 (L): H 8.451 8.451 7.602 0.849 RESID 110 (T): N 106.273 106.273 107.079 -0.806 RESID 110 (T): HA 4.347 4.347 4.425 -0.078 RESID 110 (T): C 173.847 173.847 176.198 -2.351 RESID 110 (T): CA 58.381 58.381 62.055 -3.674 RESID 110 (T): CB 67.866 67.866 71.035 -3.169 RESID 110 (T): H 7.277 7.277 7.742 -0.465 RESID 111 (G): N 111.840 111.840 110.379 1.461 RESID 111 (G): C 171.299 171.299 174.726 -3.427 RESID 111 (G): CA 42.965 42.965 45.093 -2.128 RESID 111 (G): H 8.277 8.277 8.141 0.136 RESID 112 (E): N 119.781 119.781 121.596 -1.815 RESID 112 (E): HA 4.164 4.164 4.348 -0.184 RESID 112 (E): C 171.995 171.995 175.429 -3.434 RESID 112 (E): CA 53.639 53.639 56.464 -2.825 RESID 112 (E): CB 29.521 29.521 30.892 -1.371 RESID 112 (E): H 7.529 7.529 7.750 -0.221 RESID 113 (I): N 122.444 122.444 120.099 2.345 RESID 113 (I): HA 4.703 4.703 4.494 0.209 RESID 113 (I): C 172.266 172.266 175.608 -3.342 RESID 113 (I): CA 56.970 56.970 60.173 -3.203 RESID 113 (I): CB 37.026 37.026 40.023 -2.997 RESID 113 (I): H 8.171 8.171 8.165 0.006 RESID 114 (Y): N 128.112 128.112 126.146 1.966 RESID 114 (Y): HA 4.770 4.770 4.787 -0.017 RESID 114 (Y): C 171.658 171.658 176.655 -4.997 RESID 114 (Y): CA 53.773 53.773 57.108 -3.334 RESID 114 (Y): CB 38.812 38.812 40.132 -1.320 RESID 114 (Y): H 9.437 9.437 9.317 0.120 RESID 115 (G): N 110.310 110.310 107.962 2.348 RESID 115 (G): C 168.928 168.928 172.451 -3.523 RESID 115 (G): CA 40.748 40.748 43.947 -3.199 RESID 115 (G): H 8.382 8.382 8.651 -0.269 RESID 116 (P): HA 4.636 4.636 4.439 0.197 RESID 116 (P): C 173.928 173.928 176.244 -2.316 RESID 116 (P): CA 59.684 59.684 63.079 -3.395 RESID 116 (P): CB 31.606 31.606 31.749 -0.143 RESID 117 (I): N 123.634 123.634 121.870 1.764 RESID 117 (I): HA 4.341 4.341 4.533 -0.192 RESID 117 (I): C 171.195 171.195 175.106 -3.911 RESID 117 (I): CA 57.024 57.024 59.807 -2.783 RESID 117 (I): CB 37.275 37.275 39.806 -2.531 RESID 117 (I): H 9.534 9.534 8.671 0.863 RESID 118 (E): N 125.901 125.901 126.753 -0.852 RESID 118 (E): HA 5.016 5.016 4.693 0.323 RESID 118 (E): C 173.573 173.573 175.865 -2.292 RESID 118 (E): CA 52.809 52.809 55.120 -2.311 RESID 118 (E): CB 27.887 27.887 28.991 -1.104 RESID 118 (E): H 8.296 8.296 8.533 -0.237 RESID 119 (V): N 119.239 119.239 118.494 0.745 RESID 119 (V): HA 4.615 4.615 4.582 0.033 RESID 119 (V): C 172.108 172.108 174.413 -2.305 RESID 119 (V): CA 55.743 55.743 59.121 -3.378 RESID 119 (V): CB 32.959 32.959 35.860 -2.901 RESID 119 (V): H 8.979 8.979 8.740 0.239 RESID 120 (S): N 114.845 114.845 115.854 -1.009 RESID 120 (S): HA 4.383 4.383 5.415 -1.032 RESID 120 (S): C 173.572 173.572 176.483 -2.911 RESID 120 (S): CA 54.569 54.569 57.011 -2.442 RESID 120 (S): CB 61.278 61.278 65.907 -4.629 RESID 120 (S): H 8.171 8.171 8.759 -0.588 RESID 121 (E): N 124.493 124.493 122.876 1.617 RESID 121 (E): HA 4.033 4.033 4.049 -0.016 RESID 121 (E): C 171.865 171.865 176.931 -5.066 RESID 121 (E): CA 55.546 55.546 59.419 -3.873 RESID 121 (E): CB 26.688 26.688 29.598 -2.910 RESID 121 (E): H 8.474 8.474 8.625 -0.151 RESID 122 (D): N 114.875 114.875 117.989 -3.114 RESID 122 (D): HA 4.643 4.643 4.668 -0.025 RESID 122 (D): C 172.956 172.956 176.084 -3.128 RESID 122 (D): CA 51.240 51.240 54.299 -3.059 RESID 122 (D): CB 38.661 38.661 40.755 -2.094 RESID 122 (D): H 7.755 7.755 8.354 -0.599 RESID 123 (M): N 122.256 122.256 120.992 1.264 RESID 123 (M): HA 3.990 3.990 4.329 -0.339 RESID 123 (M): C 172.097 172.097 174.436 -2.339 RESID 123 (M): CA 53.909 53.909 56.335 -2.426 RESID 123 (M): CB 31.724 31.724 34.059 -2.335 RESID 123 (M): H 7.401 7.401 7.486 -0.085 RESID 124 (A): N 127.989 127.989 126.927 1.062 RESID 124 (A): HA 4.185 4.185 4.612 -0.427 RESID 124 (A): C 177.582 177.582 178.088 -0.506 RESID 124 (A): CA 49.111 49.111 51.140 -2.029 RESID 124 (A): CB 16.897 16.897 20.413 -3.516 RESID 124 (A): H 8.852 8.852 8.448 0.404 RESID 125 (L): N 124.744 124.744 122.278 2.466 RESID 125 (L): HA 3.810 3.810 4.067 -0.257 RESID 125 (L): C 175.807 175.807 178.476 -2.669 RESID 125 (L): CA 55.705 55.705 58.470 -2.765 RESID 125 (L): CB 37.002 37.002 41.608 -4.606 RESID 125 (L): H 8.624 8.624 8.949 -0.325 RESID 126 (T): N 107.639 107.639 109.306 -1.667 RESID 126 (T): HA 3.747 3.747 4.060 -0.313 RESID 126 (T): C 174.479 174.479 175.919 -1.440 RESID 126 (T): CA 62.482 62.482 65.627 -3.145 RESID 126 (T): CB 65.431 65.431 68.280 -2.849 RESID 126 (T): H 7.704 7.704 8.437 -0.733 RESID 127 (D): N 121.897 121.897 122.953 -1.056 RESID 127 (D): HA 4.600 4.600 4.562 0.038 RESID 127 (D): C 175.970 175.970 178.245 -2.275 RESID 127 (D): CA 54.281 54.281 56.760 -2.478 RESID 127 (D): CB 37.779 37.779 40.062 -2.283 RESID 127 (D): H 7.020 7.020 7.365 -0.345 RESID 128 (L): N 125.095 125.095 122.507 2.588 RESID 128 (L): HA 4.093 4.093 4.071 0.022 RESID 128 (L): C 175.625 175.625 178.177 -2.552 RESID 128 (L): CA 55.275 55.275 57.883 -2.608 RESID 128 (L): CB 37.801 37.801 41.879 -4.078 RESID 128 (L): H 7.775 7.775 8.108 -0.333 RESID 129 (I): N 119.087 119.087 118.568 0.519 RESID 129 (I): HA 3.171 3.171 3.727 -0.556 RESID 129 (I): C 174.699 174.699 177.577 -2.878 RESID 129 (I): CA 61.600 61.600 65.411 -3.811 RESID 129 (I): CB 33.160 33.160 37.347 -4.187 RESID 129 (I): H 8.506 8.506 7.917 0.589 RESID 130 (A): N 121.150 121.150 123.308 -2.158 RESID 130 (A): HA 4.229 4.229 4.047 0.182 RESID 130 (A): C 178.076 178.076 179.524 -1.448 RESID 130 (A): CA 52.675 52.675 55.234 -2.559 RESID 130 (A): CB 15.091 15.091 18.018 -2.927 RESID 130 (A): H 7.414 7.414 7.831 -0.417 RESID 131 (L): N 122.122 122.122 119.783 2.339 RESID 131 (L): HA 4.133 4.133 4.029 0.104 RESID 131 (L): C 175.953 175.953 178.532 -2.579 RESID 131 (L): CA 55.738 55.738 57.879 -2.141 RESID 131 (L): CB 39.175 39.175 42.194 -3.019 RESID 131 (L): H 7.411 7.411 7.851 -0.440 RESID 132 (L): N 118.373 118.373 118.960 -0.587 RESID 132 (L): HA 3.720 3.720 3.904 -0.184 RESID 132 (L): C 178.439 178.439 179.658 -1.219 RESID 132 (L): CA 54.750 54.750 57.766 -3.016 RESID 132 (L): CB 37.945 37.945 41.435 -3.490 RESID 132 (L): H 8.393 8.393 8.250 0.143 RESID 133 (Q): N 121.342 121.342 118.556 2.786 RESID 133 (Q): HA 4.671 4.671 4.240 0.431 RESID 133 (Q): C 174.767 174.767 178.512 -3.745 RESID 133 (Q): CA 55.942 55.942 58.962 -3.020 RESID 133 (Q): CB 26.894 26.894 28.525 -1.631 RESID 133 (Q): H 8.879 8.879 8.628 0.251 RESID 134 (A): N 121.096 121.096 121.205 -0.109 RESID 134 (A): HA 4.157 4.157 4.169 -0.012 RESID 134 (A): C 177.346 177.346 178.617 -1.271 RESID 134 (A): CA 52.093 52.093 54.090 -1.997 RESID 134 (A): CB 16.159 16.159 18.617 -2.458 RESID 134 (A): H 7.446 7.446 7.372 0.074 RESID 135 (D): N 114.176 114.176 118.681 -4.505 RESID 135 (D): HA 4.781 4.781 4.662 0.119 RESID 135 (D): C 175.627 175.627 177.587 -1.960 RESID 135 (D): CA 53.144 53.144 55.940 -2.796 RESID 135 (D): CB 40.130 40.130 42.134 -2.004 RESID 135 (D): H 8.422 8.422 8.576 -0.154 RESID 136 (C): N 114.632 114.632 116.616 -1.984 RESID 136 (C): HA 4.115 4.115 4.262 -0.147 RESID 136 (C): C 171.829 171.829 175.720 -3.891 RESID 136 (C): CA 54.206 54.206 58.937 -4.731 RESID 136 (C): CB 26.851 26.851 28.033 -1.182 RESID 136 (C): H 7.675 7.675 7.555 0.120 RESID 137 (G): N 106.852 106.852 107.543 -0.691 RESID 137 (G): C 171.901 171.901 174.147 -2.246 RESID 137 (G): CA 43.718 43.718 45.655 -1.937 RESID 137 (G): H 7.829 7.829 7.703 0.126 RESID 138 (F): N 120.603 120.603 121.911 -1.308 RESID 138 (F): HA 4.484 4.484 4.300 0.184 RESID 138 (F): C 171.363 171.363 174.240 -2.877 RESID 138 (F): CA 55.646 55.646 56.567 -0.921 RESID 138 (F): CB 38.335 38.335 39.191 -0.856 RESID 138 (F): H 7.339 7.339 7.913 -0.574 RESID 139 (D): N 133.493 133.493 128.783 4.710 RESID 139 (D): HA 4.649 4.649 4.608 0.041 RESID 139 (D): C 173.524 173.524 176.411 -2.887 RESID 139 (D): CA 49.009 49.009 52.049 -3.040 RESID 139 (D): CB 39.445 39.445 41.411 -1.966 RESID 139 (D): H 10.624 10.624 8.116 2.508 RESID 140 (K): N 124.540 124.540 123.959 0.581 RESID 140 (K): HA 3.972 3.972 3.607 0.365 RESID 140 (K): C 174.182 174.182 176.999 -2.817 RESID 140 (K): CA 55.738 55.738 57.918 -2.180 RESID 140 (K): CB 29.829 29.829 31.272 -1.443 RESID 140 (K): H 8.858 8.858 7.811 1.047 RESID 141 (T): N 109.766 109.766 108.291 1.475 RESID 141 (T): HA 4.200 4.200 4.270 -0.070 RESID 141 (T): C 172.694 172.694 175.916 -3.222 RESID 141 (T): CA 60.690 60.690 63.750 -3.060 RESID 141 (T): CB 66.700 66.700 69.499 -2.799 RESID 141 (T): H 8.477 8.477 8.157 0.320 RESID 142 (K): N 118.834 118.834 118.371 0.463 RESID 142 (K): HA 4.293 4.293 4.300 -0.007 RESID 142 (K): C 173.009 173.009 175.490 -2.481 RESID 142 (K): CA 53.557 53.557 56.954 -3.397 RESID 142 (K): CB 33.173 33.173 33.974 -0.800 RESID 142 (K): H 7.078 7.078 7.707 -0.629 RESID 143 (H): N 121.743 121.743 117.128 4.615 RESID 143 (H): HA 5.411 5.411 5.124 0.287 RESID 143 (H): C 170.614 170.614 173.604 -2.990 RESID 143 (H): CA 51.177 51.177 55.661 -4.484 RESID 143 (H): CB 33.980 33.980 33.830 0.150 RESID 143 (H): H 8.044 8.044 8.247 -0.203 RESID 144 (D): N 118.538 118.538 119.123 -0.585 RESID 144 (D): HA 5.194 5.194 5.348 -0.154 RESID 144 (D): C 171.326 171.326 174.411 -3.085 RESID 144 (D): CA 50.729 50.729 52.897 -2.168 RESID 144 (D): CB 44.169 44.169 44.983 -0.814 RESID 144 (D): H 9.037 9.037 9.035 0.002 RESID 145 (L): N 123.222 123.222 122.545 0.677 RESID 145 (L): HA 5.195 5.195 5.049 0.146 RESID 145 (L): C 172.097 172.097 175.219 -3.122 RESID 145 (L): CA 50.489 50.489 54.006 -3.517 RESID 145 (L): CB 42.073 42.073 45.045 -2.972 RESID 145 (L): H 9.211 9.211 8.961 0.250 RESID 146 (Y): N 124.523 124.523 122.890 1.633 RESID 146 (Y): HA 5.125 5.125 5.594 -0.469 RESID 146 (Y): C 172.960 172.960 174.506 -1.546 RESID 146 (Y): CA 54.224 54.224 56.221 -1.997 RESID 146 (Y): CB 39.521 39.521 41.965 -2.444 RESID 146 (Y): H 9.729 9.729 9.248 0.481 RESID 147 (Y): N 120.278 120.278 122.733 -2.455 RESID 147 (Y): HA 4.981 4.981 4.970 0.011 RESID 147 (Y): C 172.603 172.603 174.927 -2.324 RESID 147 (Y): CA 53.023 53.023 56.368 -3.345 RESID 147 (Y): CB 37.861 37.861 42.502 -4.641 RESID 147 (Y): H 8.847 8.847 9.302 -0.455 RESID 148 (N): N 127.571 127.571 127.337 0.234 RESID 148 (N): HA 3.931 3.931 4.015 -0.084 RESID 148 (N): C 171.666 171.666 174.854 -3.188 RESID 148 (N): CA 52.146 52.146 53.904 -1.758 RESID 148 (N): CB 33.744 33.744 37.557 -3.813 RESID 148 (N): H 9.240 9.240 9.026 0.214 RESID 149 (M): N 114.800 114.800 110.283 4.517 RESID 149 (M): HA 4.332 4.332 4.152 0.180 RESID 149 (M): C 172.569 172.569 174.894 -2.325 RESID 149 (M): CA 53.375 53.375 56.953 -3.578 RESID 149 (M): CB 29.579 29.579 30.941 -1.362 RESID 149 (M): H 8.435 8.435 8.419 0.016 RESID 150 (D): N 120.771 120.771 119.128 1.643 RESID 150 (D): HA 4.901 4.901 4.977 -0.076 RESID 150 (D): C 171.523 171.523 174.021 -2.498 RESID 150 (D): CA 50.774 50.774 52.173 -1.399 RESID 150 (D): CB 40.618 40.618 44.475 -3.857 RESID 150 (D): H 8.049 8.049 7.893 0.156 RESID 151 (I): N 122.426 122.426 120.792 1.634 RESID 151 (I): HA 3.432 3.432 3.875 -0.443 RESID 151 (I): C 173.911 173.911 175.930 -2.019 RESID 151 (I): CA 58.923 58.923 61.024 -2.101 RESID 151 (I): CB 36.323 36.323 38.264 -1.941 RESID 151 (I): H 8.167 8.167 8.193 -0.026 RESID 152 (L): N 130.060 130.060 129.112 0.948 RESID 152 (L): HA 4.347 4.347 4.273 0.074 RESID 152 (L): C 171.941 171.941 175.841 -3.900 RESID 152 (L): CA 50.434 50.434 54.058 -3.624 RESID 152 (L): CB 39.131 39.131 42.007 -2.876 RESID 152 (L): H 8.879 8.879 8.424 0.455 RESID 153 (D): N 123.724 123.724 124.263 -0.539 RESID 153 (D): HA 4.401 4.401 4.519 -0.118 RESID 153 (D): C 173.776 173.776 177.305 -3.529 RESID 153 (D): CA 51.498 51.498 53.998 -2.501 RESID 153 (D): CB 39.232 39.232 41.912 -2.680 RESID 153 (D): H 8.263 8.263 8.453 -0.190 RESID 154 (S): N 118.520 118.520 123.524 -5.004 RESID 154 (S): HA 3.946 3.946 4.272 -0.326 RESID 154 (S): C 171.147 171.147 174.919 -3.772 RESID 154 (S): CA 57.414 57.414 59.831 -2.417 RESID 154 (S): CB 60.625 60.625 63.282 -2.658 RESID 154 (S): H 8.148 8.148 8.884 -0.736 RESID 155 (N): N 117.858 117.858 117.539 0.319 RESID 155 (N): HA 4.669 4.669 4.630 0.039 RESID 155 (N): C 173.214 173.214 175.511 -2.297 RESID 155 (N): CA 50.617 50.617 53.473 -2.856 RESID 155 (N): CB 36.386 36.386 39.330 -2.944 RESID 155 (N): H 8.447 8.447 8.264 0.183 RESID 156 (R): N 120.412 120.412 119.522 0.890 RESID 156 (R): HA 4.275 4.275 4.200 0.075 RESID 156 (R): C 173.254 173.254 175.940 -2.686 RESID 156 (R): CA 54.165 54.165 56.955 -2.789 RESID 156 (R): CB 28.513 28.513 30.452 -1.939 RESID 156 (R): H 7.573 7.573 7.465 0.108 RESID 157 (T): N 111.331 111.331 112.061 -0.730 RESID 157 (T): HA 4.299 4.299 4.449 -0.150 RESID 157 (T): C 171.802 171.802 174.889 -3.087 RESID 157 (T): CA 58.545 58.545 60.929 -2.384 RESID 157 (T): CB 66.406 66.406 68.688 -2.282 RESID 157 (T): H 8.074 8.074 8.269 -0.195 RESID 158 (Q): N 121.132 121.132 120.450 0.682 RESID 158 (Q): HA 4.300 4.300 4.481 -0.181 RESID 158 (Q): C 171.791 171.791 175.096 -3.305 RESID 158 (Q): CA 54.040 54.040 55.829 -1.789 RESID 158 (Q): CB 28.518 28.518 30.367 -1.849 RESID 158 (Q): H 7.212 7.212 7.770 -0.558 RESID 159 (S): N 116.035 116.035 114.879 1.156 RESID 159 (S): HA 4.914 4.914 4.971 -0.057 RESID 159 (S): C 172.686 172.686 176.303 -3.617 RESID 159 (S): CA 53.828 53.828 57.666 -3.838 RESID 159 (S): CB 63.291 63.291 64.683 -1.392 RESID 159 (S): H 8.675 8.675 8.999 -0.324 RESID 160 (L): N 117.232 117.232 123.701 -6.469 RESID 160 (L): HA 3.750 3.750 3.909 -0.159 RESID 160 (L): C 176.536 176.536 178.368 -1.832 RESID 160 (L): CA 55.384 55.384 58.240 -2.856 RESID 160 (L): CB 36.695 36.695 41.194 -4.499 RESID 160 (L): H 8.165 8.165 8.758 -0.593 RESID 161 (K): N 117.371 117.371 119.579 -2.208 RESID 161 (K): HA 3.996 3.996 3.930 0.066 RESID 161 (K): C 177.885 177.885 178.601 -0.716 RESID 161 (K): CA 56.215 56.215 59.414 -3.199 RESID 161 (K): CB 30.046 30.046 32.340 -2.295 RESID 161 (K): H 8.279 8.279 8.160 0.119 RESID 162 (E): N 121.556 121.556 118.636 2.920 RESID 162 (E): HA 3.888 3.888 4.094 -0.206 RESID 162 (E): C 175.783 175.783 178.292 -2.509 RESID 162 (E): CA 56.189 56.189 58.514 -2.325 RESID 162 (E): CB 27.097 27.097 29.431 -2.334 RESID 162 (E): H 7.785 7.785 7.610 0.175 RESID 163 (L): N 118.309 118.309 118.369 -0.060 RESID 163 (L): HA 4.077 4.077 4.300 -0.223 RESID 163 (L): C 174.035 174.035 177.721 -3.686 RESID 163 (L): CA 52.855 52.855 55.291 -2.436 RESID 163 (L): CB 39.739 39.739 41.916 -2.177 RESID 163 (L): H 7.761 7.761 7.325 0.436 RESID 164 (G): N 105.113 105.113 105.907 -0.794 RESID 164 (G): C 171.419 171.419 174.436 -3.017 RESID 164 (G): CA 42.400 42.400 45.129 -2.729 RESID 164 (G): H 7.541 7.541 7.472 0.069 RESID 165 (L): N 119.694 119.694 122.110 -2.416 RESID 165 (L): HA 4.099 4.099 4.274 -0.175 RESID 165 (L): C 173.046 173.046 176.025 -2.979 RESID 165 (L): CA 53.143 53.143 55.596 -2.453 RESID 165 (L): CB 39.851 39.851 42.347 -2.496 RESID 165 (L): H 7.092 7.092 7.302 -0.210 RESID 166 (K): N 120.238 120.238 119.564 0.674 RESID 166 (K): HA 4.479 4.479 4.778 -0.299 RESID 166 (K): C 172.130 172.130 176.467 -4.337 RESID 166 (K): CA 51.673 51.673 54.715 -3.042 RESID 166 (K): CB 32.767 32.767 35.363 -2.596 RESID 166 (K): H 8.762 8.762 9.441 -0.679 RESID 167 (T): N 112.584 112.584 113.231 -0.647 RESID 167 (T): HA 4.099 4.099 4.325 -0.226 RESID 167 (T): C 171.075 171.075 174.542 -3.467 RESID 167 (T): CA 61.596 61.596 64.594 -2.998 RESID 167 (T): CB 66.846 66.846 68.395 -1.549 RESID 167 (T): H 8.193 8.193 8.589 -0.396 RESID 168 (D): N 120.502 120.502 118.692 1.810 RESID 168 (D): HA 4.449 4.449 4.717 -0.268 RESID 168 (D): C 172.811 172.811 174.636 -1.825 RESID 168 (D): CA 53.643 53.643 53.420 0.223 RESID 168 (D): CB 36.760 36.760 41.522 -4.762 RESID 168 (D): H 8.875 8.875 8.141 0.734 RESID 169 (D): N 121.364 121.364 118.309 3.055 RESID 169 (D): HA 4.816 4.816 4.848 -0.032 RESID 169 (D): C 171.282 171.282 174.431 -3.149 RESID 169 (D): CA 52.436 52.436 53.029 -0.593 RESID 169 (D): CB 40.506 40.506 43.561 -3.055 RESID 169 (D): H 7.871 7.871 7.814 0.057 RESID 170 (L): N 121.018 121.018 121.122 -0.104 RESID 170 (L): HA 5.205 5.205 5.073 0.132 RESID 170 (L): C 173.496 173.496 175.181 -1.685 RESID 170 (L): CA 50.766 50.766 54.190 -3.424 RESID 170 (L): CB 42.906 42.906 45.006 -2.100 RESID 170 (L): H 8.097 8.097 8.428 -0.331 RESID 171 (L): N 124.862 124.862 124.672 0.190 RESID 171 (L): HA 5.173 5.173 5.134 0.039 RESID 171 (L): C 172.309 172.309 175.532 -3.223 RESID 171 (L): CA 50.683 50.683 52.847 -2.164 RESID 171 (L): CB 42.003 42.003 44.328 -2.325 RESID 171 (L): H 8.832 8.832 9.023 -0.191 RESID 172 (L): N 120.993 120.993 121.934 -0.941 RESID 172 (L): HA 5.442 5.442 5.356 0.086 RESID 172 (L): C 173.470 173.470 176.034 -2.564 RESID 172 (L): CA 50.643 50.643 53.373 -2.730 RESID 172 (L): CB 42.887 42.887 45.271 -2.384 RESID 172 (L): H 8.749 8.749 8.806 -0.057 RESID 173 (I): N 122.853 122.853 122.290 0.563 RESID 173 (I): HA 4.767 4.767 4.776 -0.009 RESID 173 (I): C 172.167 172.167 175.268 -3.101 RESID 173 (I): CA 58.772 58.772 59.202 -0.430 RESID 173 (I): CB 37.255 37.255 37.179 0.076 RESID 173 (I): H 8.995 8.995 8.906 0.089 RESID 174 (R): N 123.857 123.857 127.328 -3.471 RESID 174 (R): HA 4.677 4.677 4.818 -0.141 RESID 174 (R): C 172.976 172.976 175.443 -2.467 RESID 174 (R): CA 51.432 51.432 54.210 -2.778 RESID 174 (R): CB 32.071 32.071 34.604 -2.533 RESID 174 (R): H 8.719 8.719 9.211 -0.492 RESID 175 (G): N 107.316 107.316 106.928 0.388 RESID 175 (G): C 171.907 171.907 174.311 -2.404 RESID 175 (G): CA 42.856 42.856 44.088 -1.232 RESID 175 (G): H 8.819 8.819 8.699 0.120 RESID 176 (K): N 123.236 123.236 121.861 1.375 RESID 176 (K): HA 4.186 4.186 4.349 -0.163 RESID 176 (K): C 174.264 174.264 176.726 -2.462 RESID 176 (K): CA 54.457 54.457 57.571 -3.114 RESID 176 (K): CB 30.881 30.881 32.938 -2.057 RESID 176 (K): H 7.892 7.892 8.193 -0.301 RESID 177 (I): N 123.107 123.107 120.268 2.839 RESID 177 (I): HA 4.125 4.125 4.281 -0.156 RESID 177 (I): C 173.624 173.624 175.547 -1.923 RESID 177 (I): CA 58.457 58.457 58.776 -0.319 RESID 177 (I): CB 35.974 35.974 39.564 -3.590 RESID 177 (I): H 8.336 8.336 7.584 0.752 RESID 178 (S): N 119.794 119.794 122.829 -3.035 RESID 178 (S): HA 4.412 4.412 4.471 -0.059 RESID 178 (S): C 171.390 171.390 174.198 -2.808 RESID 178 (S): CA 55.133 55.133 58.724 -3.591 RESID 178 (S): CB 61.209 61.209 62.266 -1.057 RESID 178 (S): H 8.321 8.321 8.644 -0.323 RESID 179 (N): N 121.785 121.785 121.993 -0.208 RESID 179 (N): HA 4.739 4.739 4.605 0.134 RESID 179 (N): C 171.591 171.591 174.544 -2.953 RESID 179 (N): CA 50.627 50.627 54.735 -4.108 RESID 179 (N): CB 36.475 36.475 39.083 -2.608 RESID 179 (N): H 8.434 8.434 8.473 -0.039 N HA C CA CB H RESID 97 (E): -0.234 -0.130 -2.925 -2.796 -2.848 -0.085 RESID 98 (G): 2.162 ----- -2.857 -2.683 ----- -0.116 RESID 99 (R): 3.751 0.390 -1.105 -3.419 0.296 -0.056 RESID 100 (H): 4.441 -0.077 -4.290 -2.978 -3.482 0.347 RESID 101 (M): -1.251 -0.210 -3.854 -2.426 -3.100 -0.013 RESID 102 (D): -0.780 0.200 -1.993 -3.200 -2.017 -0.057 RESID 103 (L): -4.119 0.413 -3.040 -3.123 -1.133 0.048 RESID 104 (T): -3.153 -0.034 -3.972 -2.684 -2.283 -0.016 RESID 105 (I): -1.604 0.390 -2.714 -3.281 -1.439 0.554 RESID 106 (S): -1.406 -0.009 -2.145 -4.364 -4.420 -0.163 RESID 107 (N): 1.688 0.186 -2.684 -3.485 -2.872 -0.235 RESID 108 (E): -1.665 -0.110 -2.207 -2.751 -1.971 0.079 RESID 109 (L): 2.275 -0.107 -1.251 -1.789 -4.892 0.849 RESID 110 (T): -0.806 -0.078 -2.351 -3.674 -3.169 -0.465 RESID 111 (G): 1.461 ----- -3.427 -2.128 ----- 0.136 RESID 112 (E): -1.815 -0.184 -3.434 -2.825 -1.371 -0.221 RESID 113 (I): 2.345 0.209 -3.342 -3.203 -2.997 0.006 RESID 114 (Y): 1.966 -0.017 -4.997 -3.334 -1.320 0.120 RESID 115 (G): 2.348 ----- -3.523 -3.199 ----- -0.269 RESID 116 (P): ----- 0.197 -2.316 -3.395 -0.143 ----- RESID 117 (I): 1.764 -0.192 -3.911 -2.783 -2.531 0.863 RESID 118 (E): -0.852 0.323 -2.292 -2.311 -1.104 -0.237 RESID 119 (V): 0.745 0.033 -2.305 -3.378 -2.901 0.239 RESID 120 (S): -1.009 -1.032 -2.911 -2.442 -4.629 -0.588 RESID 121 (E): 1.617 -0.016 -5.066 -3.873 -2.910 -0.151 RESID 122 (D): -3.114 -0.025 -3.128 -3.059 -2.094 -0.599 RESID 123 (M): 1.264 -0.339 -2.339 -2.426 -2.335 -0.085 RESID 124 (A): 1.062 -0.427 -0.506 -2.029 -3.516 0.404 RESID 125 (L): 2.466 -0.257 -2.669 -2.765 -4.606 -0.325 RESID 126 (T): -1.667 -0.313 -1.440 -3.145 -2.849 -0.733 RESID 127 (D): -1.056 0.038 -2.275 -2.478 -2.283 -0.345 RESID 128 (L): 2.588 0.022 -2.552 -2.608 -4.078 -0.333 RESID 129 (I): 0.519 -0.556 -2.878 -3.811 -4.187 0.589 RESID 130 (A): -2.158 0.182 -1.448 -2.559 -2.927 -0.417 RESID 131 (L): 2.339 0.104 -2.579 -2.141 -3.019 -0.440 RESID 132 (L): -0.587 -0.184 -1.219 -3.016 -3.490 0.143 RESID 133 (Q): 2.786 0.431 -3.745 -3.020 -1.631 0.251 RESID 134 (A): -0.109 -0.012 -1.271 -1.997 -2.458 0.074 RESID 135 (D): -4.505 0.119 -1.960 -2.796 -2.004 -0.154 RESID 136 (C): -1.984 -0.147 -3.891 -4.731 -1.182 0.120 RESID 137 (G): -0.691 ----- -2.246 -1.937 ----- 0.126 RESID 138 (F): -1.308 0.184 -2.877 -0.921 -0.856 -0.574 RESID 139 (D): 4.710 0.041 -2.887 -3.040 -1.966 2.508 RESID 140 (K): 0.581 0.365 -2.817 -2.180 -1.443 1.047 RESID 141 (T): 1.475 -0.070 -3.222 -3.060 -2.799 0.320 RESID 142 (K): 0.463 -0.007 -2.481 -3.397 -0.800 -0.629 RESID 143 (H): 4.615 0.287 -2.990 -4.484 0.150 -0.203 RESID 144 (D): -0.585 -0.154 -3.085 -2.168 -0.814 0.002 RESID 145 (L): 0.677 0.146 -3.122 -3.517 -2.972 0.250 RESID 146 (Y): 1.633 -0.469 -1.546 -1.997 -2.444 0.481 RESID 147 (Y): -2.455 0.011 -2.324 -3.345 -4.641 -0.455 RESID 148 (N): 0.234 -0.084 -3.188 -1.758 -3.813 0.214 RESID 149 (M): 4.517 0.180 -2.325 -3.578 -1.362 0.016 RESID 150 (D): 1.643 -0.076 -2.498 -1.399 -3.857 0.156 RESID 151 (I): 1.634 -0.443 -2.019 -2.101 -1.941 -0.026 RESID 152 (L): 0.948 0.074 -3.900 -3.624 -2.876 0.455 RESID 153 (D): -0.539 -0.118 -3.529 -2.501 -2.680 -0.190 RESID 154 (S): -5.004 -0.326 -3.772 -2.417 -2.658 -0.736 RESID 155 (N): 0.319 0.039 -2.297 -2.856 -2.944 0.183 RESID 156 (R): 0.890 0.075 -2.686 -2.789 -1.939 0.108 RESID 157 (T): -0.730 -0.150 -3.087 -2.384 -2.282 -0.195 RESID 158 (Q): 0.682 -0.181 -3.305 -1.789 -1.849 -0.558 RESID 159 (S): 1.156 -0.057 -3.617 -3.838 -1.392 -0.324 RESID 160 (L): -6.469 -0.159 -1.832 -2.856 -4.499 -0.593 RESID 161 (K): -2.208 0.066 -0.716 -3.199 -2.295 0.119 RESID 162 (E): 2.920 -0.206 -2.509 -2.325 -2.334 0.175 RESID 163 (L): -0.060 -0.223 -3.686 -2.436 -2.177 0.436 RESID 164 (G): -0.794 ----- -3.017 -2.729 ----- 0.069 RESID 165 (L): -2.416 -0.175 -2.979 -2.453 -2.496 -0.210 RESID 166 (K): 0.674 -0.299 -4.337 -3.042 -2.596 -0.679 RESID 167 (T): -0.647 -0.226 -3.467 -2.998 -1.549 -0.396 RESID 168 (D): 1.810 -0.268 -1.825 0.223 -4.762 0.734 RESID 169 (D): 3.055 -0.032 -3.149 -0.593 -3.055 0.057 RESID 170 (L): -0.104 0.132 -1.685 -3.424 -2.100 -0.331 RESID 171 (L): 0.190 0.039 -3.223 -2.164 -2.325 -0.191 RESID 172 (L): -0.941 0.086 -2.564 -2.730 -2.384 -0.057 RESID 173 (I): 0.563 -0.009 -3.101 -0.430 0.076 0.089 RESID 174 (R): -3.471 -0.141 -2.467 -2.778 -2.533 -0.492 RESID 175 (G): 0.388 ----- -2.404 -1.232 ----- 0.120 RESID 176 (K): 1.375 -0.163 -2.462 -3.114 -2.057 -0.301 RESID 177 (I): 2.839 -0.156 -1.923 -0.319 -3.590 0.752 RESID 178 (S): -3.035 -0.059 -2.808 -3.591 -1.057 -0.323 RESID 179 (N): -0.208 0.134 -2.953 -4.108 -2.608 -0.039 DATA CS_STAT_INFO N RMS: 2.209 ppm Count: 83 Average Difference: -0.176 +/- 2.216 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 90 Average Difference: 0.036 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 2.878 ppm Count: 84 Average Difference: 2.745 +/- 0.870 ppm DATA CS_STAT_INFO CA RMS: 2.849 ppm Count: 84 Average Difference: 2.709 +/- 0.887 ppm DATA CS_STAT_INFO CB RMS: 2.702 ppm Count: 78 Average Difference: 2.444 +/- 1.159 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 83 Average Difference: 0.006 +/- 0.471 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 124.731 -1.362 RESID 96 (I): HA 4.028 4.028 4.497 -0.469 RESID 96 (I): C 173.090 173.090 175.795 -2.705 RESID 96 (I): CA 58.179 58.179 60.969 -2.790 RESID 96 (I): CB 35.986 35.986 37.245 -1.260 RESID 96 (I): H 7.966 7.966 8.646 -0.680 RESID 97 (E): N 125.407 125.407 125.766 -0.359 RESID 97 (E): HA 4.223 4.223 4.538 -0.315 RESID 97 (E): C 173.962 173.962 177.689 -3.727 RESID 97 (E): CA 53.771 53.771 55.397 -1.626 RESID 97 (E): CB 27.694 27.694 30.400 -2.706 RESID 97 (E): H 8.445 8.445 8.999 -0.554 RESID 98 (G): N 110.529 110.529 110.136 0.393 RESID 98 (G): C 171.069 171.069 175.279 -4.210 RESID 98 (G): CA 42.322 42.322 46.336 -4.014 RESID 98 (G): H 8.333 8.333 8.289 0.044 RESID 99 (R): N 120.647 120.647 123.459 -2.812 RESID 99 (R): HA 4.193 4.193 4.346 -0.153 RESID 99 (R): C 173.490 173.490 175.913 -2.423 RESID 99 (R): CA 53.749 53.749 56.322 -2.573 RESID 99 (R): CB 27.949 27.949 30.869 -2.920 RESID 99 (R): H 8.388 8.388 8.314 0.074 RESID 100 (H): N 120.797 120.797 119.210 1.587 RESID 100 (H): HA 5.215 5.215 5.085 0.130 RESID 100 (H): C 170.919 170.919 174.646 -3.727 RESID 100 (H): CA 51.853 51.853 55.811 -3.958 RESID 100 (H): CB 28.876 28.876 31.658 -2.782 RESID 100 (H): H 8.427 8.427 7.591 0.836 RESID 101 (M): N 118.999 118.999 118.603 0.396 RESID 101 (M): HA 4.600 4.600 4.894 -0.294 RESID 101 (M): C 170.000 170.000 173.759 -3.759 RESID 101 (M): CA 51.785 51.785 54.276 -2.491 RESID 101 (M): CB 33.540 33.540 36.956 -3.416 RESID 101 (M): H 9.123 9.123 8.963 0.160 RESID 102 (D): N 122.054 122.054 122.032 0.022 RESID 102 (D): HA 5.491 5.491 5.301 0.190 RESID 102 (D): C 173.413 173.413 175.642 -2.229 RESID 102 (D): CA 50.320 50.320 53.720 -3.400 RESID 102 (D): CB 39.722 39.722 43.145 -3.423 RESID 102 (D): H 8.469 8.469 8.444 0.025 RESID 103 (L): N 122.521 122.521 125.319 -2.798 RESID 103 (L): HA 5.046 5.046 4.725 0.321 RESID 103 (L): C 173.374 173.374 176.389 -3.015 RESID 103 (L): CA 50.607 50.607 53.633 -3.026 RESID 103 (L): CB 43.482 43.482 44.451 -0.969 RESID 103 (L): H 8.906 8.906 8.297 0.609 RESID 104 (T): N 118.388 118.388 121.252 -2.864 RESID 104 (T): HA 4.742 4.742 4.501 0.241 RESID 104 (T): C 169.447 169.447 173.502 -4.055 RESID 104 (T): CA 59.633 59.633 62.656 -3.023 RESID 104 (T): CB 67.582 67.582 69.736 -2.154 RESID 104 (T): H 8.252 8.252 8.137 0.115 RESID 105 (I): N 125.507 125.507 125.851 -0.344 RESID 105 (I): HA 5.101 5.101 5.156 -0.055 RESID 105 (I): C 172.181 172.181 175.143 -2.962 RESID 105 (I): CA 55.943 55.943 58.457 -2.514 RESID 105 (I): CB 37.062 37.062 39.872 -2.810 RESID 105 (I): H 8.899 8.899 8.409 0.490 RESID 106 (S): N 121.089 121.089 118.452 2.637 RESID 106 (S): HA 5.069 5.069 5.080 -0.011 RESID 106 (S): C 170.721 170.721 172.726 -2.005 RESID 106 (S): CA 52.959 52.959 56.909 -3.950 RESID 106 (S): CB 61.679 61.679 65.997 -4.318 RESID 106 (S): H 9.002 9.002 8.959 0.043 RESID 107 (N): N 125.868 125.868 126.328 -0.460 RESID 107 (N): HA 4.979 4.979 4.895 0.084 RESID 107 (N): C 172.989 172.989 175.575 -2.586 RESID 107 (N): CA 49.736 49.736 52.957 -3.221 RESID 107 (N): CB 36.444 36.444 38.530 -2.086 RESID 107 (N): H 8.925 8.925 8.923 0.002 RESID 108 (E): N 125.394 125.394 124.861 0.533 RESID 108 (E): HA 4.056 4.056 4.116 -0.060 RESID 108 (E): C 175.116 175.116 177.249 -2.133 RESID 108 (E): CA 55.648 55.648 58.572 -2.924 RESID 108 (E): CB 27.700 27.700 29.407 -1.707 RESID 108 (E): H 8.812 8.812 8.193 0.619 RESID 109 (L): N 118.962 118.962 118.206 0.756 RESID 109 (L): HA 4.237 4.237 4.272 -0.035 RESID 109 (L): C 176.749 176.749 178.651 -1.902 RESID 109 (L): CA 54.582 54.582 57.110 -2.528 RESID 109 (L): CB 37.973 37.973 42.636 -4.663 RESID 109 (L): H 8.451 8.451 8.123 0.328 RESID 110 (T): N 106.273 106.273 108.343 -2.070 RESID 110 (T): HA 4.347 4.347 4.485 -0.138 RESID 110 (T): C 173.847 173.847 176.179 -2.332 RESID 110 (T): CA 58.381 58.381 61.818 -3.437 RESID 110 (T): CB 67.866 67.866 71.239 -3.373 RESID 110 (T): H 7.277 7.277 7.705 -0.428 RESID 111 (G): N 111.840 111.840 110.859 0.981 RESID 111 (G): C 171.299 171.299 174.562 -3.263 RESID 111 (G): CA 42.965 42.965 45.133 -2.168 RESID 111 (G): H 8.277 8.277 8.503 -0.226 RESID 112 (E): N 119.781 119.781 121.445 -1.664 RESID 112 (E): HA 4.164 4.164 4.391 -0.227 RESID 112 (E): C 171.995 171.995 175.708 -3.713 RESID 112 (E): CA 53.639 53.639 55.788 -2.148 RESID 112 (E): CB 29.521 29.521 30.568 -1.047 RESID 112 (E): H 7.529 7.529 7.747 -0.218 RESID 113 (I): N 122.444 122.444 122.004 0.440 RESID 113 (I): HA 4.703 4.703 4.355 0.348 RESID 113 (I): C 172.266 172.266 175.966 -3.700 RESID 113 (I): CA 56.970 56.970 59.214 -2.244 RESID 113 (I): CB 37.026 37.026 37.654 -0.628 RESID 113 (I): H 8.171 8.171 8.353 -0.182 RESID 114 (Y): N 128.112 128.112 127.841 0.271 RESID 114 (Y): HA 4.770 4.770 4.650 0.120 RESID 114 (Y): C 171.658 171.658 176.543 -4.885 RESID 114 (Y): CA 53.773 53.773 57.980 -4.207 RESID 114 (Y): CB 38.812 38.812 40.664 -1.852 RESID 114 (Y): H 9.437 9.437 8.990 0.447 RESID 115 (G): N 110.310 110.310 108.665 1.645 RESID 115 (G): C 168.928 168.928 172.624 -3.696 RESID 115 (G): CA 40.748 40.748 43.935 -3.188 RESID 115 (G): H 8.382 8.382 8.713 -0.332 RESID 116 (P): HA 4.636 4.636 4.535 0.101 RESID 116 (P): C 173.928 173.928 176.300 -2.372 RESID 116 (P): CA 59.684 59.684 62.682 -2.998 RESID 116 (P): CB 31.606 31.606 32.070 -0.464 RESID 117 (I): N 123.634 123.634 120.453 3.181 RESID 117 (I): HA 4.341 4.341 4.513 -0.172 RESID 117 (I): C 171.195 171.195 175.179 -3.984 RESID 117 (I): CA 57.024 57.024 59.564 -2.540 RESID 117 (I): CB 37.275 37.275 40.050 -2.775 RESID 117 (I): H 9.534 9.534 8.334 1.200 RESID 118 (E): N 125.901 125.901 127.105 -1.204 RESID 118 (E): HA 5.016 5.016 4.337 0.679 RESID 118 (E): C 173.573 173.573 175.710 -2.137 RESID 118 (E): CA 52.809 52.809 56.473 -3.664 RESID 118 (E): CB 27.887 27.887 29.267 -1.380 RESID 118 (E): H 8.296 8.296 8.616 -0.320 RESID 119 (V): N 119.239 119.239 119.287 -0.048 RESID 119 (V): HA 4.615 4.615 4.532 0.083 RESID 119 (V): C 172.108 172.108 174.472 -2.364 RESID 119 (V): CA 55.743 55.743 59.291 -3.548 RESID 119 (V): CB 32.959 32.959 35.870 -2.911 RESID 119 (V): H 8.979 8.979 8.550 0.429 RESID 120 (S): N 114.845 114.845 115.320 -0.475 RESID 120 (S): HA 4.383 4.383 5.417 -1.034 RESID 120 (S): C 173.572 173.572 176.433 -2.861 RESID 120 (S): CA 54.569 54.569 56.864 -2.295 RESID 120 (S): CB 61.278 61.278 65.988 -4.710 RESID 120 (S): H 8.171 8.171 8.592 -0.421 RESID 121 (E): N 124.493 124.493 122.488 2.005 RESID 121 (E): HA 4.033 4.033 4.031 0.002 RESID 121 (E): C 171.865 171.865 177.276 -5.411 RESID 121 (E): CA 55.546 55.546 59.384 -3.838 RESID 121 (E): CB 26.688 26.688 29.552 -2.864 RESID 121 (E): H 8.474 8.474 8.769 -0.295 RESID 122 (D): N 114.875 114.875 118.393 -3.518 RESID 122 (D): HA 4.643 4.643 4.641 0.002 RESID 122 (D): C 172.956 172.956 175.871 -2.915 RESID 122 (D): CA 51.240 51.240 53.571 -2.331 RESID 122 (D): CB 38.661 38.661 41.047 -2.386 RESID 122 (D): H 7.755 7.755 8.361 -0.606 RESID 123 (M): N 122.256 122.256 120.365 1.891 RESID 123 (M): HA 3.990 3.990 4.413 -0.423 RESID 123 (M): C 172.097 172.097 174.760 -2.663 RESID 123 (M): CA 53.909 53.909 55.875 -1.966 RESID 123 (M): CB 31.724 31.724 34.012 -2.288 RESID 123 (M): H 7.401 7.401 7.485 -0.084 RESID 124 (A): N 127.989 127.989 127.757 0.232 RESID 124 (A): HA 4.185 4.185 4.491 -0.306 RESID 124 (A): C 177.582 177.582 178.033 -0.451 RESID 124 (A): CA 49.111 49.111 51.549 -2.438 RESID 124 (A): CB 16.897 16.897 20.080 -3.183 RESID 124 (A): H 8.852 8.852 8.690 0.162 RESID 125 (L): N 124.744 124.744 122.824 1.920 RESID 125 (L): HA 3.810 3.810 4.070 -0.260 RESID 125 (L): C 175.807 175.807 178.396 -2.589 RESID 125 (L): CA 55.705 55.705 58.285 -2.579 RESID 125 (L): CB 37.002 37.002 41.512 -4.510 RESID 125 (L): H 8.624 8.624 9.025 -0.401 RESID 126 (T): N 107.639 107.639 111.117 -3.478 RESID 126 (T): HA 3.747 3.747 4.035 -0.288 RESID 126 (T): C 174.479 174.479 176.503 -2.024 RESID 126 (T): CA 62.482 62.482 66.025 -3.543 RESID 126 (T): CB 65.431 65.431 68.000 -2.569 RESID 126 (T): H 7.704 7.704 8.515 -0.811 RESID 127 (D): N 121.897 121.897 123.090 -1.193 RESID 127 (D): HA 4.600 4.600 4.540 0.060 RESID 127 (D): C 175.970 175.970 178.130 -2.160 RESID 127 (D): CA 54.281 54.281 57.225 -2.944 RESID 127 (D): CB 37.779 37.779 40.314 -2.535 RESID 127 (D): H 7.020 7.020 7.889 -0.869 RESID 128 (L): N 125.095 125.095 122.586 2.509 RESID 128 (L): HA 4.093 4.093 4.019 0.074 RESID 128 (L): C 175.625 175.625 178.232 -2.607 RESID 128 (L): CA 55.275 55.275 57.837 -2.562 RESID 128 (L): CB 37.801 37.801 41.807 -4.006 RESID 128 (L): H 7.775 7.775 8.190 -0.415 RESID 129 (I): N 119.087 119.087 118.489 0.598 RESID 129 (I): HA 3.171 3.171 3.491 -0.320 RESID 129 (I): C 174.699 174.699 177.660 -2.961 RESID 129 (I): CA 61.600 61.600 65.349 -3.749 RESID 129 (I): CB 33.160 33.160 37.407 -4.247 RESID 129 (I): H 8.506 8.506 7.938 0.568 RESID 130 (A): N 121.150 121.150 122.733 -1.583 RESID 130 (A): HA 4.229 4.229 3.986 0.243 RESID 130 (A): C 178.076 178.076 179.445 -1.369 RESID 130 (A): CA 52.675 52.675 55.196 -2.521 RESID 130 (A): CB 15.091 15.091 18.401 -3.309 RESID 130 (A): H 7.414 7.414 7.925 -0.511 RESID 131 (L): N 122.122 122.122 119.776 2.346 RESID 131 (L): HA 4.133 4.133 4.079 0.054 RESID 131 (L): C 175.953 175.953 178.392 -2.439 RESID 131 (L): CA 55.738 55.738 57.563 -1.825 RESID 131 (L): CB 39.175 39.175 41.867 -2.692 RESID 131 (L): H 7.411 7.411 7.899 -0.488 RESID 132 (L): N 118.373 118.373 118.399 -0.026 RESID 132 (L): HA 3.720 3.720 3.895 -0.175 RESID 132 (L): C 178.439 178.439 179.426 -0.987 RESID 132 (L): CA 54.750 54.750 57.624 -2.874 RESID 132 (L): CB 37.945 37.945 40.914 -2.970 RESID 132 (L): H 8.393 8.393 7.861 0.532 RESID 133 (Q): N 121.342 121.342 118.618 2.724 RESID 133 (Q): HA 4.671 4.671 4.263 0.408 RESID 133 (Q): C 174.767 174.767 178.381 -3.614 RESID 133 (Q): CA 55.942 55.942 58.926 -2.984 RESID 133 (Q): CB 26.894 26.894 28.219 -1.325 RESID 133 (Q): H 8.879 8.879 8.190 0.689 RESID 134 (A): N 121.096 121.096 121.038 0.058 RESID 134 (A): HA 4.157 4.157 4.186 -0.029 RESID 134 (A): C 177.346 177.346 179.008 -1.662 RESID 134 (A): CA 52.093 52.093 54.147 -2.054 RESID 134 (A): CB 16.159 16.159 18.640 -2.481 RESID 134 (A): H 7.446 7.446 7.460 -0.014 RESID 135 (D): N 114.176 114.176 117.870 -3.694 RESID 135 (D): HA 4.781 4.781 4.666 0.115 RESID 135 (D): C 175.627 175.627 177.638 -2.011 RESID 135 (D): CA 53.144 53.144 55.613 -2.469 RESID 135 (D): CB 40.130 40.130 42.099 -1.970 RESID 135 (D): H 8.422 8.422 8.569 -0.147 RESID 136 (C): N 114.632 114.632 116.961 -2.329 RESID 136 (C): HA 4.115 4.115 4.322 -0.207 RESID 136 (C): C 171.829 171.829 175.605 -3.776 RESID 136 (C): CA 54.206 54.206 59.194 -4.988 RESID 136 (C): CB 26.851 26.851 29.639 -2.788 RESID 136 (C): H 7.675 7.675 7.533 0.142 RESID 137 (G): N 106.852 106.852 108.000 -1.148 RESID 137 (G): C 171.901 171.901 174.096 -2.195 RESID 137 (G): CA 43.718 43.718 45.768 -2.050 RESID 137 (G): H 7.829 7.829 7.738 0.091 RESID 138 (F): N 120.603 120.603 121.196 -0.593 RESID 138 (F): HA 4.484 4.484 4.255 0.229 RESID 138 (F): C 171.363 171.363 174.596 -3.233 RESID 138 (F): CA 55.646 55.646 58.535 -2.889 RESID 138 (F): CB 38.335 38.335 39.449 -1.114 RESID 138 (F): H 7.339 7.339 8.019 -0.680 RESID 139 (D): N 133.493 133.493 129.229 4.264 RESID 139 (D): HA 4.649 4.649 4.606 0.043 RESID 139 (D): C 173.524 173.524 175.997 -2.473 RESID 139 (D): CA 49.009 49.009 52.988 -3.979 RESID 139 (D): CB 39.445 39.445 41.523 -2.078 RESID 139 (D): H 10.624 10.624 8.414 2.210 RESID 140 (K): N 124.540 124.540 124.014 0.526 RESID 140 (K): HA 3.972 3.972 3.894 0.078 RESID 140 (K): C 174.182 174.182 177.511 -3.329 RESID 140 (K): CA 55.738 55.738 58.459 -2.721 RESID 140 (K): CB 29.829 29.829 32.056 -2.227 RESID 140 (K): H 8.858 8.858 8.118 0.740 RESID 141 (T): N 109.766 109.766 108.566 1.200 RESID 141 (T): HA 4.200 4.200 4.286 -0.086 RESID 141 (T): C 172.694 172.694 175.516 -2.822 RESID 141 (T): CA 60.690 60.690 64.104 -3.414 RESID 141 (T): CB 66.700 66.700 68.686 -1.986 RESID 141 (T): H 8.477 8.477 7.894 0.583 RESID 142 (K): N 118.834 118.834 118.713 0.121 RESID 142 (K): HA 4.293 4.293 4.380 -0.087 RESID 142 (K): C 173.009 173.009 175.201 -2.192 RESID 142 (K): CA 53.557 53.557 56.310 -2.753 RESID 142 (K): CB 33.173 33.173 34.380 -1.207 RESID 142 (K): H 7.078 7.078 7.505 -0.427 RESID 143 (H): N 121.743 121.743 117.610 4.133 RESID 143 (H): HA 5.411 5.411 5.331 0.080 RESID 143 (H): C 170.614 170.614 173.842 -3.228 RESID 143 (H): CA 51.177 51.177 55.483 -4.306 RESID 143 (H): CB 33.980 33.980 33.837 0.143 RESID 143 (H): H 8.044 8.044 8.277 -0.233 RESID 144 (D): N 118.538 118.538 119.162 -0.624 RESID 144 (D): HA 5.194 5.194 5.358 -0.164 RESID 144 (D): C 171.326 171.326 174.511 -3.185 RESID 144 (D): CA 50.729 50.729 53.254 -2.525 RESID 144 (D): CB 44.169 44.169 45.203 -1.034 RESID 144 (D): H 9.037 9.037 9.221 -0.184 RESID 145 (L): N 123.222 123.222 123.439 -0.217 RESID 145 (L): HA 5.195 5.195 5.142 0.053 RESID 145 (L): C 172.097 172.097 174.861 -2.764 RESID 145 (L): CA 50.489 50.489 54.030 -3.541 RESID 145 (L): CB 42.073 42.073 44.117 -2.044 RESID 145 (L): H 9.211 9.211 8.946 0.265 RESID 146 (Y): N 124.523 124.523 126.402 -1.879 RESID 146 (Y): HA 5.125 5.125 5.701 -0.576 RESID 146 (Y): C 172.960 172.960 174.699 -1.739 RESID 146 (Y): CA 54.224 54.224 56.217 -1.993 RESID 146 (Y): CB 39.521 39.521 41.897 -2.376 RESID 146 (Y): H 9.729 9.729 9.295 0.434 RESID 147 (Y): N 120.278 120.278 123.233 -2.955 RESID 147 (Y): HA 4.981 4.981 4.959 0.022 RESID 147 (Y): C 172.603 172.603 174.837 -2.234 RESID 147 (Y): CA 53.023 53.023 56.393 -3.370 RESID 147 (Y): CB 37.861 37.861 42.320 -4.459 RESID 147 (Y): H 8.847 8.847 9.011 -0.164 RESID 148 (N): N 127.571 127.571 128.118 -0.547 RESID 148 (N): HA 3.931 3.931 4.033 -0.102 RESID 148 (N): C 171.666 171.666 174.674 -3.008 RESID 148 (N): CA 52.146 52.146 53.731 -1.585 RESID 148 (N): CB 33.744 33.744 37.595 -3.851 RESID 148 (N): H 9.240 9.240 9.083 0.157 RESID 149 (M): N 114.800 114.800 110.105 4.695 RESID 149 (M): HA 4.332 4.332 4.191 0.141 RESID 149 (M): C 172.569 172.569 174.933 -2.364 RESID 149 (M): CA 53.375 53.375 56.995 -3.620 RESID 149 (M): CB 29.579 29.579 30.921 -1.342 RESID 149 (M): H 8.435 8.435 8.422 0.013 RESID 150 (D): N 120.771 120.771 119.153 1.618 RESID 150 (D): HA 4.901 4.901 4.885 0.016 RESID 150 (D): C 171.523 171.523 173.892 -2.369 RESID 150 (D): CA 50.774 50.774 52.096 -1.322 RESID 150 (D): CB 40.618 40.618 44.376 -3.758 RESID 150 (D): H 8.049 8.049 7.815 0.234 RESID 151 (I): N 122.426 122.426 120.749 1.677 RESID 151 (I): HA 3.432 3.432 3.918 -0.486 RESID 151 (I): C 173.911 173.911 175.804 -1.893 RESID 151 (I): CA 58.923 58.923 60.674 -1.751 RESID 151 (I): CB 36.323 36.323 38.483 -2.160 RESID 151 (I): H 8.167 8.167 8.135 0.032 RESID 152 (L): N 130.060 130.060 129.281 0.779 RESID 152 (L): HA 4.347 4.347 4.359 -0.012 RESID 152 (L): C 171.941 171.941 175.584 -3.643 RESID 152 (L): CA 50.434 50.434 53.732 -3.298 RESID 152 (L): CB 39.131 39.131 41.707 -2.576 RESID 152 (L): H 8.879 8.879 8.722 0.157 RESID 153 (D): N 123.724 123.724 124.476 -0.752 RESID 153 (D): HA 4.401 4.401 4.532 -0.131 RESID 153 (D): C 173.776 173.776 177.252 -3.476 RESID 153 (D): CA 51.498 51.498 54.009 -2.511 RESID 153 (D): CB 39.232 39.232 42.218 -2.986 RESID 153 (D): H 8.263 8.263 8.242 0.021 RESID 154 (S): N 118.520 118.520 122.332 -3.812 RESID 154 (S): HA 3.946 3.946 4.259 -0.313 RESID 154 (S): C 171.147 171.147 175.028 -3.881 RESID 154 (S): CA 57.414 57.414 60.382 -2.968 RESID 154 (S): CB 60.625 60.625 63.083 -2.458 RESID 154 (S): H 8.148 8.148 8.832 -0.684 RESID 155 (N): N 117.858 117.858 118.401 -0.543 RESID 155 (N): HA 4.669 4.669 4.699 -0.030 RESID 155 (N): C 173.214 173.214 174.930 -1.716 RESID 155 (N): CA 50.617 50.617 53.251 -2.634 RESID 155 (N): CB 36.386 36.386 39.404 -3.018 RESID 155 (N): H 8.447 8.447 8.168 0.279 RESID 156 (R): N 120.412 120.412 120.389 0.023 RESID 156 (R): HA 4.275 4.275 4.312 -0.037 RESID 156 (R): C 173.254 173.254 175.905 -2.651 RESID 156 (R): CA 54.165 54.165 56.647 -2.482 RESID 156 (R): CB 28.513 28.513 29.887 -1.374 RESID 156 (R): H 7.573 7.573 7.544 0.029 RESID 157 (T): N 111.331 111.331 114.043 -2.712 RESID 157 (T): HA 4.299 4.299 4.396 -0.097 RESID 157 (T): C 171.802 171.802 174.923 -3.121 RESID 157 (T): CA 58.545 58.545 61.321 -2.776 RESID 157 (T): CB 66.406 66.406 68.846 -2.440 RESID 157 (T): H 8.074 8.074 8.504 -0.430 RESID 158 (Q): N 121.132 121.132 120.409 0.723 RESID 158 (Q): HA 4.300 4.300 4.585 -0.285 RESID 158 (Q): C 171.791 171.791 175.175 -3.384 RESID 158 (Q): CA 54.040 54.040 55.941 -1.901 RESID 158 (Q): CB 28.518 28.518 30.370 -1.853 RESID 158 (Q): H 7.212 7.212 7.714 -0.502 RESID 159 (S): N 116.035 116.035 114.901 1.134 RESID 159 (S): HA 4.914 4.914 4.925 -0.011 RESID 159 (S): C 172.686 172.686 176.577 -3.891 RESID 159 (S): CA 53.828 53.828 57.461 -3.633 RESID 159 (S): CB 63.291 63.291 64.667 -1.376 RESID 159 (S): H 8.675 8.675 9.032 -0.357 RESID 160 (L): N 117.232 117.232 124.496 -7.264 RESID 160 (L): HA 3.750 3.750 3.874 -0.124 RESID 160 (L): C 176.536 176.536 178.053 -1.517 RESID 160 (L): CA 55.384 55.384 58.107 -2.723 RESID 160 (L): CB 36.695 36.695 41.285 -4.590 RESID 160 (L): H 8.165 8.165 8.836 -0.671 RESID 161 (K): N 117.371 117.371 119.694 -2.323 RESID 161 (K): HA 3.996 3.996 3.912 0.084 RESID 161 (K): C 177.885 177.885 178.610 -0.725 RESID 161 (K): CA 56.215 56.215 59.491 -3.276 RESID 161 (K): CB 30.046 30.046 32.340 -2.295 RESID 161 (K): H 8.279 8.279 8.156 0.123 RESID 162 (E): N 121.556 121.556 118.125 3.431 RESID 162 (E): HA 3.888 3.888 4.138 -0.250 RESID 162 (E): C 175.783 175.783 178.112 -2.329 RESID 162 (E): CA 56.189 56.189 58.245 -2.056 RESID 162 (E): CB 27.097 27.097 29.549 -2.452 RESID 162 (E): H 7.785 7.785 7.680 0.105 RESID 163 (L): N 118.309 118.309 117.096 1.213 RESID 163 (L): HA 4.077 4.077 4.396 -0.319 RESID 163 (L): C 174.035 174.035 177.336 -3.301 RESID 163 (L): CA 52.855 52.855 54.836 -1.981 RESID 163 (L): CB 39.739 39.739 42.141 -2.402 RESID 163 (L): H 7.761 7.761 7.341 0.420 RESID 164 (G): N 105.113 105.113 106.103 -0.990 RESID 164 (G): C 171.419 171.419 174.682 -3.263 RESID 164 (G): CA 42.400 42.400 45.539 -3.139 RESID 164 (G): H 7.541 7.541 7.414 0.127 RESID 165 (L): N 119.694 119.694 116.036 3.658 RESID 165 (L): HA 4.099 4.099 4.972 -0.873 RESID 165 (L): C 173.046 173.046 175.072 -2.026 RESID 165 (L): CA 53.143 53.143 54.123 -0.980 RESID 165 (L): CB 39.851 39.851 42.767 -2.916 RESID 165 (L): H 7.092 7.092 7.106 -0.014 RESID 166 (K): N 120.238 120.238 117.730 2.508 RESID 166 (K): HA 4.479 4.479 4.829 -0.350 RESID 166 (K): C 172.130 172.130 177.355 -5.225 RESID 166 (K): CA 51.673 51.673 54.529 -2.856 RESID 166 (K): CB 32.767 32.767 34.869 -2.102 RESID 166 (K): H 8.762 8.762 9.260 -0.498 RESID 167 (T): N 112.584 112.584 113.199 -0.615 RESID 167 (T): HA 4.099 4.099 4.415 -0.316 RESID 167 (T): C 171.075 171.075 174.592 -3.517 RESID 167 (T): CA 61.596 61.596 64.156 -2.560 RESID 167 (T): CB 66.846 66.846 68.495 -1.649 RESID 167 (T): H 8.193 8.193 8.599 -0.406 RESID 168 (D): N 120.502 120.502 118.045 2.457 RESID 168 (D): HA 4.449 4.449 4.765 -0.316 RESID 168 (D): C 172.811 172.811 174.756 -1.945 RESID 168 (D): CA 53.643 53.643 53.520 0.123 RESID 168 (D): CB 36.760 36.760 41.764 -5.005 RESID 168 (D): H 8.875 8.875 8.210 0.665 RESID 169 (D): N 121.364 121.364 120.460 0.904 RESID 169 (D): HA 4.816 4.816 4.960 -0.144 RESID 169 (D): C 171.282 171.282 174.759 -3.477 RESID 169 (D): CA 52.436 52.436 53.989 -1.552 RESID 169 (D): CB 40.506 40.506 43.371 -2.865 RESID 169 (D): H 7.871 7.871 8.022 -0.151 RESID 170 (L): N 121.018 121.018 122.948 -1.930 RESID 170 (L): HA 5.205 5.205 5.035 0.170 RESID 170 (L): C 173.496 173.496 175.265 -1.769 RESID 170 (L): CA 50.766 50.766 54.044 -3.278 RESID 170 (L): CB 42.906 42.906 44.117 -1.211 RESID 170 (L): H 8.097 8.097 8.582 -0.485 RESID 171 (L): N 124.862 124.862 125.864 -1.002 RESID 171 (L): HA 5.173 5.173 5.136 0.037 RESID 171 (L): C 172.309 172.309 175.426 -3.117 RESID 171 (L): CA 50.683 50.683 53.144 -2.461 RESID 171 (L): CB 42.003 42.003 44.354 -2.351 RESID 171 (L): H 8.832 8.832 8.920 -0.088 RESID 172 (L): N 120.993 120.993 122.047 -1.054 RESID 172 (L): HA 5.442 5.442 5.340 0.102 RESID 172 (L): C 173.470 173.470 176.059 -2.589 RESID 172 (L): CA 50.643 50.643 53.275 -2.632 RESID 172 (L): CB 42.887 42.887 45.917 -3.030 RESID 172 (L): H 8.749 8.749 8.805 -0.056 RESID 173 (I): N 122.853 122.853 121.090 1.763 RESID 173 (I): HA 4.767 4.767 4.872 -0.105 RESID 173 (I): C 172.167 172.167 174.829 -2.662 RESID 173 (I): CA 58.772 58.772 59.078 -0.306 RESID 173 (I): CB 37.255 37.255 37.485 -0.230 RESID 173 (I): H 8.995 8.995 8.835 0.160 RESID 174 (R): N 123.857 123.857 128.534 -4.677 RESID 174 (R): HA 4.677 4.677 4.818 -0.141 RESID 174 (R): C 172.976 172.976 174.802 -1.826 RESID 174 (R): CA 51.432 51.432 53.732 -2.300 RESID 174 (R): CB 32.071 32.071 34.315 -2.244 RESID 174 (R): H 8.719 8.719 9.250 -0.531 RESID 175 (G): N 107.316 107.316 111.050 -3.734 RESID 175 (G): C 171.907 171.907 174.331 -2.424 RESID 175 (G): CA 42.856 42.856 44.782 -1.926 RESID 175 (G): H 8.819 8.819 8.692 0.127 RESID 176 (K): N 123.236 123.236 126.909 -3.673 RESID 176 (K): HA 4.186 4.186 4.355 -0.169 RESID 176 (K): C 174.264 174.264 176.836 -2.572 RESID 176 (K): CA 54.457 54.457 57.036 -2.579 RESID 176 (K): CB 30.881 30.881 33.624 -2.743 RESID 176 (K): H 7.892 7.892 8.173 -0.281 RESID 177 (I): N 123.107 123.107 122.382 0.725 RESID 177 (I): HA 4.125 4.125 4.241 -0.116 RESID 177 (I): C 173.624 173.624 175.071 -1.447 RESID 177 (I): CA 58.457 58.457 61.015 -2.558 RESID 177 (I): CB 35.974 35.974 39.700 -3.727 RESID 177 (I): H 8.336 8.336 7.673 0.663 RESID 178 (S): N 119.794 119.794 119.412 0.382 RESID 178 (S): HA 4.412 4.412 4.174 0.238 RESID 178 (S): C 171.390 171.390 173.593 -2.203 RESID 178 (S): CA 55.133 55.133 59.247 -4.114 RESID 178 (S): CB 61.209 61.209 63.405 -2.196 RESID 178 (S): H 8.321 8.321 8.813 -0.492 RESID 179 (N): N 121.785 121.785 117.361 4.424 RESID 179 (N): HA 4.739 4.739 4.782 -0.043 RESID 179 (N): C 171.591 171.591 174.141 -2.550 RESID 179 (N): CA 50.627 50.627 52.578 -1.952 RESID 179 (N): CB 36.475 36.475 38.908 -2.433 RESID 179 (N): H 8.434 8.434 8.699 -0.265 N HA C CA CB H RESID 97 (E): -0.359 -0.315 -3.727 -1.626 -2.706 -0.554 RESID 98 (G): 0.393 ----- -4.210 -4.014 ----- 0.044 RESID 99 (R): -2.812 -0.153 -2.423 -2.573 -2.920 0.074 RESID 100 (H): 1.587 0.130 -3.727 -3.958 -2.782 0.836 RESID 101 (M): 0.396 -0.294 -3.759 -2.491 -3.416 0.160 RESID 102 (D): 0.022 0.190 -2.229 -3.400 -3.423 0.025 RESID 103 (L): -2.798 0.321 -3.015 -3.026 -0.969 0.609 RESID 104 (T): -2.864 0.241 -4.055 -3.023 -2.154 0.115 RESID 105 (I): -0.344 -0.055 -2.962 -2.514 -2.810 0.490 RESID 106 (S): 2.637 -0.011 -2.005 -3.950 -4.318 0.043 RESID 107 (N): -0.460 0.084 -2.586 -3.221 -2.086 0.002 RESID 108 (E): 0.533 -0.060 -2.133 -2.924 -1.707 0.619 RESID 109 (L): 0.756 -0.035 -1.902 -2.528 -4.663 0.328 RESID 110 (T): -2.070 -0.138 -2.332 -3.437 -3.373 -0.428 RESID 111 (G): 0.981 ----- -3.263 -2.168 ----- -0.226 RESID 112 (E): -1.664 -0.227 -3.713 -2.148 -1.047 -0.218 RESID 113 (I): 0.440 0.348 -3.700 -2.244 -0.628 -0.182 RESID 114 (Y): 0.271 0.120 -4.885 -4.207 -1.852 0.447 RESID 115 (G): 1.645 ----- -3.696 -3.188 ----- -0.332 RESID 116 (P): ----- 0.101 -2.372 -2.998 -0.464 ----- RESID 117 (I): 3.181 -0.172 -3.984 -2.540 -2.775 1.200 RESID 118 (E): -1.204 0.679 -2.137 -3.664 -1.380 -0.320 RESID 119 (V): -0.048 0.083 -2.364 -3.548 -2.911 0.429 RESID 120 (S): -0.475 -1.034 -2.861 -2.295 -4.710 -0.421 RESID 121 (E): 2.005 0.002 -5.411 -3.838 -2.864 -0.295 RESID 122 (D): -3.518 0.002 -2.915 -2.331 -2.386 -0.606 RESID 123 (M): 1.891 -0.423 -2.663 -1.966 -2.288 -0.084 RESID 124 (A): 0.232 -0.306 -0.451 -2.438 -3.183 0.162 RESID 125 (L): 1.920 -0.260 -2.589 -2.579 -4.510 -0.401 RESID 126 (T): -3.478 -0.288 -2.024 -3.543 -2.569 -0.811 RESID 127 (D): -1.193 0.060 -2.160 -2.944 -2.535 -0.869 RESID 128 (L): 2.509 0.074 -2.607 -2.562 -4.006 -0.415 RESID 129 (I): 0.598 -0.320 -2.961 -3.749 -4.247 0.568 RESID 130 (A): -1.583 0.243 -1.369 -2.521 -3.309 -0.511 RESID 131 (L): 2.346 0.054 -2.439 -1.825 -2.692 -0.488 RESID 132 (L): -0.026 -0.175 -0.987 -2.874 -2.970 0.532 RESID 133 (Q): 2.724 0.408 -3.614 -2.984 -1.325 0.689 RESID 134 (A): 0.058 -0.029 -1.662 -2.054 -2.481 -0.014 RESID 135 (D): -3.694 0.115 -2.011 -2.469 -1.970 -0.147 RESID 136 (C): -2.329 -0.207 -3.776 -4.988 -2.788 0.142 RESID 137 (G): -1.148 ----- -2.195 -2.050 ----- 0.091 RESID 138 (F): -0.593 0.229 -3.233 -2.889 -1.114 -0.680 RESID 139 (D): 4.264 0.043 -2.473 -3.979 -2.078 2.210 RESID 140 (K): 0.526 0.078 -3.329 -2.721 -2.227 0.740 RESID 141 (T): 1.200 -0.086 -2.822 -3.414 -1.986 0.583 RESID 142 (K): 0.121 -0.087 -2.192 -2.753 -1.207 -0.427 RESID 143 (H): 4.133 0.080 -3.228 -4.306 0.143 -0.233 RESID 144 (D): -0.624 -0.164 -3.185 -2.525 -1.034 -0.184 RESID 145 (L): -0.217 0.053 -2.764 -3.541 -2.044 0.265 RESID 146 (Y): -1.879 -0.576 -1.739 -1.993 -2.376 0.434 RESID 147 (Y): -2.955 0.022 -2.234 -3.370 -4.459 -0.164 RESID 148 (N): -0.547 -0.102 -3.008 -1.585 -3.851 0.157 RESID 149 (M): 4.695 0.141 -2.364 -3.620 -1.342 0.013 RESID 150 (D): 1.618 0.016 -2.369 -1.322 -3.758 0.234 RESID 151 (I): 1.677 -0.486 -1.893 -1.751 -2.160 0.032 RESID 152 (L): 0.779 -0.012 -3.643 -3.298 -2.576 0.157 RESID 153 (D): -0.752 -0.131 -3.476 -2.511 -2.986 0.021 RESID 154 (S): -3.812 -0.313 -3.881 -2.968 -2.458 -0.684 RESID 155 (N): -0.543 -0.030 -1.716 -2.634 -3.018 0.279 RESID 156 (R): 0.023 -0.037 -2.651 -2.482 -1.374 0.029 RESID 157 (T): -2.712 -0.097 -3.121 -2.776 -2.440 -0.430 RESID 158 (Q): 0.723 -0.285 -3.384 -1.901 -1.853 -0.502 RESID 159 (S): 1.134 -0.011 -3.891 -3.633 -1.376 -0.357 RESID 160 (L): -7.264 -0.124 -1.517 -2.723 -4.590 -0.671 RESID 161 (K): -2.323 0.084 -0.725 -3.276 -2.295 0.123 RESID 162 (E): 3.431 -0.250 -2.329 -2.056 -2.452 0.105 RESID 163 (L): 1.213 -0.319 -3.301 -1.981 -2.402 0.420 RESID 164 (G): -0.990 ----- -3.263 -3.139 ----- 0.127 RESID 165 (L): 3.658 -0.873 -2.026 -0.980 -2.916 -0.014 RESID 166 (K): 2.508 -0.350 -5.225 -2.856 -2.102 -0.498 RESID 167 (T): -0.615 -0.316 -3.517 -2.560 -1.649 -0.406 RESID 168 (D): 2.457 -0.316 -1.945 0.123 -5.005 0.665 RESID 169 (D): 0.904 -0.144 -3.477 -1.552 -2.865 -0.151 RESID 170 (L): -1.930 0.170 -1.769 -3.278 -1.211 -0.485 RESID 171 (L): -1.002 0.037 -3.117 -2.461 -2.351 -0.088 RESID 172 (L): -1.054 0.102 -2.589 -2.632 -3.030 -0.056 RESID 173 (I): 1.763 -0.105 -2.662 -0.306 -0.230 0.160 RESID 174 (R): -4.677 -0.141 -1.826 -2.300 -2.244 -0.531 RESID 175 (G): -3.734 ----- -2.424 -1.926 ----- 0.127 RESID 176 (K): -3.673 -0.169 -2.572 -2.579 -2.743 -0.281 RESID 177 (I): 0.725 -0.116 -1.447 -2.558 -3.727 0.663 RESID 178 (S): 0.382 0.238 -2.203 -4.114 -2.196 -0.492 RESID 179 (N): 4.424 -0.043 -2.550 -1.952 -2.433 -0.265 DATA CS_STAT_INFO N RMS: 2.250 ppm Count: 83 Average Difference: 0.070 +/- 2.262 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 90 Average Difference: 0.055 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 2.904 ppm Count: 84 Average Difference: 2.758 +/- 0.914 ppm DATA CS_STAT_INFO CA RMS: 2.858 ppm Count: 84 Average Difference: 2.729 +/- 0.853 ppm DATA CS_STAT_INFO CB RMS: 2.718 ppm Count: 78 Average Difference: 2.493 +/- 1.089 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 83 Average Difference: 0.006 +/- 0.493 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 123.579 -0.210 RESID 96 (I): HA 4.028 4.028 4.296 -0.268 RESID 96 (I): C 173.090 173.090 175.615 -2.525 RESID 96 (I): CA 58.179 58.179 61.079 -2.900 RESID 96 (I): CB 35.986 35.986 38.922 -2.936 RESID 96 (I): H 7.966 7.966 8.103 -0.137 RESID 97 (E): N 125.407 125.407 125.633 -0.226 RESID 97 (E): HA 4.223 4.223 4.287 -0.064 RESID 97 (E): C 173.962 173.962 176.250 -2.288 RESID 97 (E): CA 53.771 53.771 56.623 -2.852 RESID 97 (E): CB 27.694 27.694 30.410 -2.716 RESID 97 (E): H 8.445 8.445 8.572 -0.127 RESID 98 (G): N 110.529 110.529 110.504 0.025 RESID 98 (G): C 171.069 171.069 174.242 -3.173 RESID 98 (G): CA 42.322 42.322 45.593 -3.271 RESID 98 (G): H 8.333 8.333 8.144 0.189 RESID 99 (R): N 120.647 120.647 119.082 1.565 RESID 99 (R): HA 4.193 4.193 4.406 -0.213 RESID 99 (R): C 173.490 173.490 175.587 -2.097 RESID 99 (R): CA 53.749 53.749 57.281 -3.532 RESID 99 (R): CB 27.949 27.949 30.564 -2.615 RESID 99 (R): H 8.388 8.388 8.520 -0.132 RESID 100 (H): N 120.797 120.797 115.973 4.824 RESID 100 (H): HA 5.215 5.215 5.338 -0.123 RESID 100 (H): C 170.919 170.919 173.713 -2.794 RESID 100 (H): CA 51.853 51.853 54.075 -2.222 RESID 100 (H): CB 28.876 28.876 32.678 -3.802 RESID 100 (H): H 8.427 8.427 7.709 0.718 RESID 101 (M): N 118.999 118.999 119.274 -0.275 RESID 101 (M): HA 4.600 4.600 4.820 -0.220 RESID 101 (M): C 170.000 170.000 173.344 -3.344 RESID 101 (M): CA 51.785 51.785 54.372 -2.587 RESID 101 (M): CB 33.540 33.540 36.697 -3.158 RESID 101 (M): H 9.123 9.123 9.266 -0.143 RESID 102 (D): N 122.054 122.054 121.195 0.859 RESID 102 (D): HA 5.491 5.491 5.413 0.078 RESID 102 (D): C 173.413 173.413 175.549 -2.136 RESID 102 (D): CA 50.320 50.320 53.176 -2.856 RESID 102 (D): CB 39.722 39.722 43.322 -3.600 RESID 102 (D): H 8.469 8.469 8.449 0.020 RESID 103 (L): N 122.521 122.521 124.923 -2.402 RESID 103 (L): HA 5.046 5.046 4.665 0.381 RESID 103 (L): C 173.374 173.374 176.410 -3.036 RESID 103 (L): CA 50.607 50.607 53.603 -2.996 RESID 103 (L): CB 43.482 43.482 44.800 -1.318 RESID 103 (L): H 8.906 8.906 8.870 0.036 RESID 104 (T): N 118.388 118.388 120.965 -2.577 RESID 104 (T): HA 4.742 4.742 4.708 0.034 RESID 104 (T): C 169.447 169.447 173.574 -4.127 RESID 104 (T): CA 59.633 59.633 62.518 -2.885 RESID 104 (T): CB 67.582 67.582 69.656 -2.074 RESID 104 (T): H 8.252 8.252 8.249 0.003 RESID 105 (I): N 125.507 125.507 126.739 -1.232 RESID 105 (I): HA 5.101 5.101 4.777 0.324 RESID 105 (I): C 172.181 172.181 175.124 -2.943 RESID 105 (I): CA 55.943 55.943 59.077 -3.134 RESID 105 (I): CB 37.062 37.062 39.196 -2.134 RESID 105 (I): H 8.899 8.899 8.041 0.858 RESID 106 (S): N 121.089 121.089 121.937 -0.848 RESID 106 (S): HA 5.069 5.069 4.939 0.130 RESID 106 (S): C 170.721 170.721 173.119 -2.398 RESID 106 (S): CA 52.959 52.959 57.387 -4.428 RESID 106 (S): CB 61.679 61.679 66.239 -4.560 RESID 106 (S): H 9.002 9.002 9.366 -0.364 RESID 107 (N): N 125.868 125.868 124.511 1.357 RESID 107 (N): HA 4.979 4.979 4.923 0.056 RESID 107 (N): C 172.989 172.989 175.442 -2.453 RESID 107 (N): CA 49.736 49.736 52.347 -2.611 RESID 107 (N): CB 36.444 36.444 38.528 -2.084 RESID 107 (N): H 8.925 8.925 9.247 -0.322 RESID 108 (E): N 125.394 125.394 125.302 0.092 RESID 108 (E): HA 4.056 4.056 4.090 -0.034 RESID 108 (E): C 175.116 175.116 177.661 -2.545 RESID 108 (E): CA 55.648 55.648 58.398 -2.750 RESID 108 (E): CB 27.700 27.700 29.431 -1.731 RESID 108 (E): H 8.812 8.812 8.222 0.590 RESID 109 (L): N 118.962 118.962 118.282 0.680 RESID 109 (L): HA 4.237 4.237 4.196 0.041 RESID 109 (L): C 176.749 176.749 178.333 -1.584 RESID 109 (L): CA 54.582 54.582 56.750 -2.168 RESID 109 (L): CB 37.973 37.973 42.476 -4.503 RESID 109 (L): H 8.451 8.451 7.672 0.779 RESID 110 (T): N 106.273 106.273 106.816 -0.543 RESID 110 (T): HA 4.347 4.347 4.463 -0.116 RESID 110 (T): C 173.847 173.847 175.914 -2.067 RESID 110 (T): CA 58.381 58.381 61.881 -3.500 RESID 110 (T): CB 67.866 67.866 71.120 -3.254 RESID 110 (T): H 7.277 7.277 7.741 -0.464 RESID 111 (G): N 111.840 111.840 110.018 1.822 RESID 111 (G): C 171.299 171.299 174.633 -3.334 RESID 111 (G): CA 42.965 42.965 45.113 -2.148 RESID 111 (G): H 8.277 8.277 8.512 -0.235 RESID 112 (E): N 119.781 119.781 121.702 -1.921 RESID 112 (E): HA 4.164 4.164 4.398 -0.234 RESID 112 (E): C 171.995 171.995 175.478 -3.483 RESID 112 (E): CA 53.639 53.639 56.043 -2.404 RESID 112 (E): CB 29.521 29.521 30.891 -1.370 RESID 112 (E): H 7.529 7.529 7.849 -0.320 RESID 113 (I): N 122.444 122.444 119.998 2.446 RESID 113 (I): HA 4.703 4.703 4.465 0.238 RESID 113 (I): C 172.266 172.266 175.544 -3.278 RESID 113 (I): CA 56.970 56.970 60.226 -3.256 RESID 113 (I): CB 37.026 37.026 40.102 -3.075 RESID 113 (I): H 8.171 8.171 8.187 -0.016 RESID 114 (Y): N 128.112 128.112 126.054 2.058 RESID 114 (Y): HA 4.770 4.770 4.787 -0.017 RESID 114 (Y): C 171.658 171.658 176.741 -5.083 RESID 114 (Y): CA 53.773 53.773 57.371 -3.598 RESID 114 (Y): CB 38.812 38.812 40.598 -1.786 RESID 114 (Y): H 9.437 9.437 9.164 0.273 RESID 115 (G): N 110.310 110.310 107.929 2.381 RESID 115 (G): C 168.928 168.928 172.538 -3.610 RESID 115 (G): CA 40.748 40.748 43.581 -2.833 RESID 115 (G): H 8.382 8.382 8.728 -0.346 RESID 116 (P): HA 4.636 4.636 4.490 0.146 RESID 116 (P): C 173.928 173.928 176.245 -2.317 RESID 116 (P): CA 59.684 59.684 62.825 -3.141 RESID 116 (P): CB 31.606 31.606 31.495 0.111 RESID 117 (I): N 123.634 123.634 121.313 2.321 RESID 117 (I): HA 4.341 4.341 4.591 -0.250 RESID 117 (I): C 171.195 171.195 175.021 -3.826 RESID 117 (I): CA 57.024 57.024 59.732 -2.708 RESID 117 (I): CB 37.275 37.275 39.887 -2.612 RESID 117 (I): H 9.534 9.534 8.550 0.984 RESID 118 (E): N 125.901 125.901 126.426 -0.525 RESID 118 (E): HA 5.016 5.016 4.838 0.178 RESID 118 (E): C 173.573 173.573 175.932 -2.359 RESID 118 (E): CA 52.809 52.809 55.404 -2.595 RESID 118 (E): CB 27.887 27.887 29.138 -1.251 RESID 118 (E): H 8.296 8.296 8.607 -0.311 RESID 119 (V): N 119.239 119.239 119.143 0.096 RESID 119 (V): HA 4.615 4.615 4.634 -0.019 RESID 119 (V): C 172.108 172.108 174.575 -2.467 RESID 119 (V): CA 55.743 55.743 59.250 -3.507 RESID 119 (V): CB 32.959 32.959 35.954 -2.995 RESID 119 (V): H 8.979 8.979 8.767 0.212 RESID 120 (S): N 114.845 114.845 114.819 0.026 RESID 120 (S): HA 4.383 4.383 5.232 -0.849 RESID 120 (S): C 173.572 173.572 176.387 -2.815 RESID 120 (S): CA 54.569 54.569 55.579 -1.010 RESID 120 (S): CB 61.278 61.278 64.764 -3.486 RESID 120 (S): H 8.171 8.171 8.396 -0.225 RESID 121 (E): N 124.493 124.493 125.758 -1.265 RESID 121 (E): HA 4.033 4.033 4.095 -0.062 RESID 121 (E): C 171.865 171.865 177.031 -5.166 RESID 121 (E): CA 55.546 55.546 59.032 -3.486 RESID 121 (E): CB 26.688 26.688 29.610 -2.922 RESID 121 (E): H 8.474 8.474 8.686 -0.212 RESID 122 (D): N 114.875 114.875 119.170 -4.295 RESID 122 (D): HA 4.643 4.643 4.694 -0.051 RESID 122 (D): C 172.956 172.956 175.770 -2.814 RESID 122 (D): CA 51.240 51.240 54.055 -2.815 RESID 122 (D): CB 38.661 38.661 41.060 -2.399 RESID 122 (D): H 7.755 7.755 7.694 0.061 RESID 123 (M): N 122.256 122.256 120.981 1.275 RESID 123 (M): HA 3.990 3.990 4.249 -0.259 RESID 123 (M): C 172.097 172.097 174.343 -2.246 RESID 123 (M): CA 53.909 53.909 56.244 -2.335 RESID 123 (M): CB 31.724 31.724 33.876 -2.152 RESID 123 (M): H 7.401 7.401 7.492 -0.091 RESID 124 (A): N 127.989 127.989 127.291 0.698 RESID 124 (A): HA 4.185 4.185 4.532 -0.347 RESID 124 (A): C 177.582 177.582 178.102 -0.520 RESID 124 (A): CA 49.111 49.111 51.380 -2.269 RESID 124 (A): CB 16.897 16.897 20.211 -3.314 RESID 124 (A): H 8.852 8.852 8.457 0.395 RESID 125 (L): N 124.744 124.744 122.075 2.669 RESID 125 (L): HA 3.810 3.810 4.092 -0.282 RESID 125 (L): C 175.807 175.807 178.433 -2.626 RESID 125 (L): CA 55.705 55.705 58.291 -2.586 RESID 125 (L): CB 37.002 37.002 41.443 -4.441 RESID 125 (L): H 8.624 8.624 8.949 -0.325 RESID 126 (T): N 107.639 107.639 111.143 -3.504 RESID 126 (T): HA 3.747 3.747 4.091 -0.344 RESID 126 (T): C 174.479 174.479 176.424 -1.945 RESID 126 (T): CA 62.482 62.482 65.893 -3.411 RESID 126 (T): CB 65.431 65.431 68.007 -2.576 RESID 126 (T): H 7.704 7.704 8.268 -0.564 RESID 127 (D): N 121.897 121.897 123.128 -1.231 RESID 127 (D): HA 4.600 4.600 4.540 0.060 RESID 127 (D): C 175.970 175.970 178.128 -2.158 RESID 127 (D): CA 54.281 54.281 56.953 -2.672 RESID 127 (D): CB 37.779 37.779 40.010 -2.231 RESID 127 (D): H 7.020 7.020 7.932 -0.912 RESID 128 (L): N 125.095 125.095 122.450 2.645 RESID 128 (L): HA 4.093 4.093 4.063 0.030 RESID 128 (L): C 175.625 175.625 178.119 -2.494 RESID 128 (L): CA 55.275 55.275 57.803 -2.529 RESID 128 (L): CB 37.801 37.801 41.821 -4.020 RESID 128 (L): H 7.775 7.775 8.055 -0.280 RESID 129 (I): N 119.087 119.087 118.630 0.457 RESID 129 (I): HA 3.171 3.171 3.652 -0.481 RESID 129 (I): C 174.699 174.699 177.566 -2.867 RESID 129 (I): CA 61.600 61.600 65.453 -3.853 RESID 129 (I): CB 33.160 33.160 37.359 -4.199 RESID 129 (I): H 8.506 8.506 7.920 0.586 RESID 130 (A): N 121.150 121.150 123.118 -1.968 RESID 130 (A): HA 4.229 4.229 4.069 0.160 RESID 130 (A): C 178.076 178.076 179.671 -1.595 RESID 130 (A): CA 52.675 52.675 55.239 -2.564 RESID 130 (A): CB 15.091 15.091 18.136 -3.045 RESID 130 (A): H 7.414 7.414 7.770 -0.356 RESID 131 (L): N 122.122 122.122 119.593 2.529 RESID 131 (L): HA 4.133 4.133 4.139 -0.006 RESID 131 (L): C 175.953 175.953 178.436 -2.483 RESID 131 (L): CA 55.738 55.738 57.448 -1.710 RESID 131 (L): CB 39.175 39.175 41.941 -2.766 RESID 131 (L): H 7.411 7.411 7.594 -0.183 RESID 132 (L): N 118.373 118.373 119.177 -0.804 RESID 132 (L): HA 3.720 3.720 3.922 -0.202 RESID 132 (L): C 178.439 178.439 179.761 -1.322 RESID 132 (L): CA 54.750 54.750 57.735 -2.985 RESID 132 (L): CB 37.945 37.945 41.126 -3.180 RESID 132 (L): H 8.393 8.393 8.270 0.123 RESID 133 (Q): N 121.342 121.342 118.409 2.933 RESID 133 (Q): HA 4.671 4.671 4.222 0.449 RESID 133 (Q): C 174.767 174.767 178.470 -3.703 RESID 133 (Q): CA 55.942 55.942 58.845 -2.903 RESID 133 (Q): CB 26.894 26.894 28.583 -1.689 RESID 133 (Q): H 8.879 8.879 8.705 0.174 RESID 134 (A): N 121.096 121.096 121.156 -0.060 RESID 134 (A): HA 4.157 4.157 4.179 -0.022 RESID 134 (A): C 177.346 177.346 178.534 -1.188 RESID 134 (A): CA 52.093 52.093 54.074 -1.980 RESID 134 (A): CB 16.159 16.159 18.704 -2.545 RESID 134 (A): H 7.446 7.446 7.362 0.084 RESID 135 (D): N 114.176 114.176 118.073 -3.897 RESID 135 (D): HA 4.781 4.781 4.688 0.093 RESID 135 (D): C 175.627 175.627 177.529 -1.902 RESID 135 (D): CA 53.144 53.144 56.008 -2.864 RESID 135 (D): CB 40.130 40.130 42.315 -2.185 RESID 135 (D): H 8.422 8.422 8.476 -0.054 RESID 136 (C): N 114.632 114.632 116.151 -1.519 RESID 136 (C): HA 4.115 4.115 3.301 0.814 RESID 136 (C): C 171.829 171.829 175.660 -3.831 RESID 136 (C): CA 54.206 54.206 58.830 -4.624 RESID 136 (C): CB 26.851 26.851 27.422 -0.572 RESID 136 (C): H 7.675 7.675 7.477 0.198 RESID 137 (G): N 106.852 106.852 107.612 -0.760 RESID 137 (G): C 171.901 171.901 174.151 -2.250 RESID 137 (G): CA 43.718 43.718 45.731 -2.013 RESID 137 (G): H 7.829 7.829 7.647 0.182 RESID 138 (F): N 120.603 120.603 121.915 -1.312 RESID 138 (F): HA 4.484 4.484 4.680 -0.196 RESID 138 (F): C 171.363 171.363 174.561 -3.198 RESID 138 (F): CA 55.646 55.646 56.760 -1.114 RESID 138 (F): CB 38.335 38.335 39.354 -1.019 RESID 138 (F): H 7.339 7.339 7.923 -0.584 RESID 139 (D): N 133.493 133.493 129.287 4.206 RESID 139 (D): HA 4.649 4.649 4.481 0.168 RESID 139 (D): C 173.524 173.524 176.282 -2.758 RESID 139 (D): CA 49.009 49.009 54.045 -5.036 RESID 139 (D): CB 39.445 39.445 41.200 -1.756 RESID 139 (D): H 10.624 10.624 8.128 2.496 RESID 140 (K): N 124.540 124.540 123.147 1.393 RESID 140 (K): HA 3.972 3.972 3.508 0.464 RESID 140 (K): C 174.182 174.182 176.805 -2.623 RESID 140 (K): CA 55.738 55.738 57.853 -2.115 RESID 140 (K): CB 29.829 29.829 31.678 -1.849 RESID 140 (K): H 8.858 8.858 7.802 1.056 RESID 141 (T): N 109.766 109.766 112.139 -2.373 RESID 141 (T): HA 4.200 4.200 4.201 -0.001 RESID 141 (T): C 172.694 172.694 175.225 -2.531 RESID 141 (T): CA 60.690 60.690 64.173 -3.483 RESID 141 (T): CB 66.700 66.700 68.600 -1.900 RESID 141 (T): H 8.477 8.477 7.809 0.668 RESID 142 (K): N 118.834 118.834 118.769 0.065 RESID 142 (K): HA 4.293 4.293 4.555 -0.262 RESID 142 (K): C 173.009 173.009 176.192 -3.183 RESID 142 (K): CA 53.557 53.557 56.324 -2.767 RESID 142 (K): CB 33.173 33.173 34.262 -1.089 RESID 142 (K): H 7.078 7.078 7.473 -0.395 RESID 143 (H): N 121.743 121.743 117.239 4.504 RESID 143 (H): HA 5.411 5.411 5.138 0.273 RESID 143 (H): C 170.614 170.614 173.537 -2.923 RESID 143 (H): CA 51.177 51.177 54.680 -3.503 RESID 143 (H): CB 33.980 33.980 34.114 -0.134 RESID 143 (H): H 8.044 8.044 8.176 -0.132 RESID 144 (D): N 118.538 118.538 119.957 -1.419 RESID 144 (D): HA 5.194 5.194 5.285 -0.091 RESID 144 (D): C 171.326 171.326 174.262 -2.936 RESID 144 (D): CA 50.729 50.729 53.588 -2.859 RESID 144 (D): CB 44.169 44.169 45.006 -0.837 RESID 144 (D): H 9.037 9.037 9.086 -0.049 RESID 145 (L): N 123.222 123.222 123.823 -0.601 RESID 145 (L): HA 5.195 5.195 4.991 0.204 RESID 145 (L): C 172.097 172.097 174.753 -2.656 RESID 145 (L): CA 50.489 50.489 53.895 -3.406 RESID 145 (L): CB 42.073 42.073 44.474 -2.401 RESID 145 (L): H 9.211 9.211 8.962 0.249 RESID 146 (Y): N 124.523 124.523 125.753 -1.230 RESID 146 (Y): HA 5.125 5.125 5.664 -0.539 RESID 146 (Y): C 172.960 172.960 174.573 -1.613 RESID 146 (Y): CA 54.224 54.224 56.182 -1.958 RESID 146 (Y): CB 39.521 39.521 42.065 -2.544 RESID 146 (Y): H 9.729 9.729 9.369 0.360 RESID 147 (Y): N 120.278 120.278 123.766 -3.488 RESID 147 (Y): HA 4.981 4.981 4.936 0.045 RESID 147 (Y): C 172.603 172.603 174.795 -2.192 RESID 147 (Y): CA 53.023 53.023 56.660 -3.637 RESID 147 (Y): CB 37.861 37.861 42.330 -4.468 RESID 147 (Y): H 8.847 8.847 9.180 -0.333 RESID 148 (N): N 127.571 127.571 127.516 0.055 RESID 148 (N): HA 3.931 3.931 4.067 -0.136 RESID 148 (N): C 171.666 171.666 174.985 -3.319 RESID 148 (N): CA 52.146 52.146 53.594 -1.448 RESID 148 (N): CB 33.744 33.744 37.611 -3.867 RESID 148 (N): H 9.240 9.240 9.186 0.054 RESID 149 (M): N 114.800 114.800 110.047 4.753 RESID 149 (M): HA 4.332 4.332 4.194 0.138 RESID 149 (M): C 172.569 172.569 175.324 -2.755 RESID 149 (M): CA 53.375 53.375 57.215 -3.840 RESID 149 (M): CB 29.579 29.579 31.342 -1.763 RESID 149 (M): H 8.435 8.435 8.239 0.196 RESID 150 (D): N 120.771 120.771 120.158 0.613 RESID 150 (D): HA 4.901 4.901 5.016 -0.115 RESID 150 (D): C 171.523 171.523 174.374 -2.851 RESID 150 (D): CA 50.774 50.774 52.622 -1.848 RESID 150 (D): CB 40.618 40.618 44.082 -3.464 RESID 150 (D): H 8.049 8.049 7.809 0.240 RESID 151 (I): N 122.426 122.426 120.996 1.430 RESID 151 (I): HA 3.432 3.432 3.823 -0.391 RESID 151 (I): C 173.911 173.911 175.906 -1.995 RESID 151 (I): CA 58.923 58.923 60.921 -1.998 RESID 151 (I): CB 36.323 36.323 38.260 -1.937 RESID 151 (I): H 8.167 8.167 8.205 -0.038 RESID 152 (L): N 130.060 130.060 129.347 0.713 RESID 152 (L): HA 4.347 4.347 4.409 -0.062 RESID 152 (L): C 171.941 171.941 175.716 -3.775 RESID 152 (L): CA 50.434 50.434 53.560 -3.126 RESID 152 (L): CB 39.131 39.131 41.157 -2.026 RESID 152 (L): H 8.879 8.879 8.691 0.188 RESID 153 (D): N 123.724 123.724 123.507 0.217 RESID 153 (D): HA 4.401 4.401 4.526 -0.125 RESID 153 (D): C 173.776 173.776 177.449 -3.673 RESID 153 (D): CA 51.498 51.498 54.274 -2.776 RESID 153 (D): CB 39.232 39.232 42.308 -3.076 RESID 153 (D): H 8.263 8.263 7.886 0.377 RESID 154 (S): N 118.520 118.520 122.750 -4.230 RESID 154 (S): HA 3.946 3.946 4.279 -0.333 RESID 154 (S): C 171.147 171.147 175.073 -3.926 RESID 154 (S): CA 57.414 57.414 60.721 -3.307 RESID 154 (S): CB 60.625 60.625 62.931 -2.306 RESID 154 (S): H 8.148 8.148 9.024 -0.876 RESID 155 (N): N 117.858 117.858 119.800 -1.942 RESID 155 (N): HA 4.669 4.669 4.747 -0.078 RESID 155 (N): C 173.214 173.214 174.629 -1.415 RESID 155 (N): CA 50.617 50.617 52.398 -1.781 RESID 155 (N): CB 36.386 36.386 39.612 -3.226 RESID 155 (N): H 8.447 8.447 8.245 0.202 RESID 156 (R): N 120.412 120.412 120.501 -0.089 RESID 156 (R): HA 4.275 4.275 4.257 0.018 RESID 156 (R): C 173.254 173.254 176.034 -2.780 RESID 156 (R): CA 54.165 54.165 57.014 -2.849 RESID 156 (R): CB 28.513 28.513 30.041 -1.528 RESID 156 (R): H 7.573 7.573 7.618 -0.045 RESID 157 (T): N 111.331 111.331 112.310 -0.979 RESID 157 (T): HA 4.299 4.299 4.461 -0.162 RESID 157 (T): C 171.802 171.802 174.610 -2.808 RESID 157 (T): CA 58.545 58.545 61.020 -2.475 RESID 157 (T): CB 66.406 66.406 68.613 -2.207 RESID 157 (T): H 8.074 8.074 8.420 -0.346 RESID 158 (Q): N 121.132 121.132 121.148 -0.016 RESID 158 (Q): HA 4.300 4.300 4.492 -0.192 RESID 158 (Q): C 171.791 171.791 175.013 -3.222 RESID 158 (Q): CA 54.040 54.040 55.503 -1.463 RESID 158 (Q): CB 28.518 28.518 30.840 -2.322 RESID 158 (Q): H 7.212 7.212 7.764 -0.552 RESID 159 (S): N 116.035 116.035 114.733 1.302 RESID 159 (S): HA 4.914 4.914 4.972 -0.058 RESID 159 (S): C 172.686 172.686 176.641 -3.955 RESID 159 (S): CA 53.828 53.828 57.564 -3.736 RESID 159 (S): CB 63.291 63.291 65.007 -1.716 RESID 159 (S): H 8.675 8.675 8.840 -0.165 RESID 160 (L): N 117.232 117.232 124.511 -7.279 RESID 160 (L): HA 3.750 3.750 3.852 -0.102 RESID 160 (L): C 176.536 176.536 178.113 -1.577 RESID 160 (L): CA 55.384 55.384 58.124 -2.740 RESID 160 (L): CB 36.695 36.695 41.438 -4.743 RESID 160 (L): H 8.165 8.165 8.901 -0.736 RESID 161 (K): N 117.371 117.371 119.458 -2.087 RESID 161 (K): HA 3.996 3.996 3.929 0.067 RESID 161 (K): C 177.885 177.885 178.619 -0.734 RESID 161 (K): CA 56.215 56.215 59.351 -3.136 RESID 161 (K): CB 30.046 30.046 32.315 -2.269 RESID 161 (K): H 8.279 8.279 8.308 -0.029 RESID 162 (E): N 121.556 121.556 116.659 4.897 RESID 162 (E): HA 3.888 3.888 4.123 -0.235 RESID 162 (E): C 175.783 175.783 177.753 -1.970 RESID 162 (E): CA 56.189 56.189 57.966 -1.777 RESID 162 (E): CB 27.097 27.097 29.706 -2.609 RESID 162 (E): H 7.785 7.785 7.660 0.125 RESID 163 (L): N 118.309 118.309 117.219 1.090 RESID 163 (L): HA 4.077 4.077 4.348 -0.271 RESID 163 (L): C 174.035 174.035 177.270 -3.235 RESID 163 (L): CA 52.855 52.855 55.110 -2.255 RESID 163 (L): CB 39.739 39.739 42.282 -2.543 RESID 163 (L): H 7.761 7.761 7.522 0.239 RESID 164 (G): N 105.113 105.113 105.608 -0.495 RESID 164 (G): C 171.419 171.419 174.843 -3.424 RESID 164 (G): CA 42.400 42.400 45.416 -3.016 RESID 164 (G): H 7.541 7.541 7.352 0.189 RESID 165 (L): N 119.694 119.694 116.967 2.727 RESID 165 (L): HA 4.099 4.099 4.657 -0.558 RESID 165 (L): C 173.046 173.046 175.116 -2.070 RESID 165 (L): CA 53.143 53.143 54.530 -1.387 RESID 165 (L): CB 39.851 39.851 42.556 -2.705 RESID 165 (L): H 7.092 7.092 7.053 0.039 RESID 166 (K): N 120.238 120.238 117.933 2.305 RESID 166 (K): HA 4.479 4.479 4.703 -0.224 RESID 166 (K): C 172.130 172.130 177.213 -5.083 RESID 166 (K): CA 51.673 51.673 54.415 -2.742 RESID 166 (K): CB 32.767 32.767 34.847 -2.080 RESID 166 (K): H 8.762 8.762 7.602 1.160 RESID 167 (T): N 112.584 112.584 114.232 -1.648 RESID 167 (T): HA 4.099 4.099 4.258 -0.159 RESID 167 (T): C 171.075 171.075 174.406 -3.331 RESID 167 (T): CA 61.596 61.596 64.644 -3.048 RESID 167 (T): CB 66.846 66.846 68.498 -1.652 RESID 167 (T): H 8.193 8.193 8.917 -0.724 RESID 168 (D): N 120.502 120.502 118.020 2.482 RESID 168 (D): HA 4.449 4.449 4.721 -0.272 RESID 168 (D): C 172.811 172.811 175.470 -2.659 RESID 168 (D): CA 53.643 53.643 53.864 -0.221 RESID 168 (D): CB 36.760 36.760 41.392 -4.632 RESID 168 (D): H 8.875 8.875 8.213 0.662 RESID 169 (D): N 121.364 121.364 120.166 1.198 RESID 169 (D): HA 4.816 4.816 4.769 0.047 RESID 169 (D): C 171.282 171.282 174.312 -3.030 RESID 169 (D): CA 52.436 52.436 53.708 -1.272 RESID 169 (D): CB 40.506 40.506 43.097 -2.591 RESID 169 (D): H 7.871 7.871 7.749 0.122 RESID 170 (L): N 121.018 121.018 122.817 -1.799 RESID 170 (L): HA 5.205 5.205 5.174 0.031 RESID 170 (L): C 173.496 173.496 174.818 -1.322 RESID 170 (L): CA 50.766 50.766 54.239 -3.473 RESID 170 (L): CB 42.906 42.906 45.305 -2.399 RESID 170 (L): H 8.097 8.097 8.177 -0.080 RESID 171 (L): N 124.862 124.862 124.849 0.013 RESID 171 (L): HA 5.173 5.173 5.022 0.151 RESID 171 (L): C 172.309 172.309 175.458 -3.149 RESID 171 (L): CA 50.683 50.683 52.919 -2.236 RESID 171 (L): CB 42.003 42.003 44.011 -2.009 RESID 171 (L): H 8.832 8.832 8.889 -0.057 RESID 172 (L): N 120.993 120.993 122.406 -1.413 RESID 172 (L): HA 5.442 5.442 5.326 0.116 RESID 172 (L): C 173.470 173.470 176.227 -2.757 RESID 172 (L): CA 50.643 50.643 53.428 -2.785 RESID 172 (L): CB 42.887 42.887 44.813 -1.926 RESID 172 (L): H 8.749 8.749 8.774 -0.025 RESID 173 (I): N 122.853 122.853 122.593 0.260 RESID 173 (I): HA 4.767 4.767 4.732 0.035 RESID 173 (I): C 172.167 172.167 175.194 -3.027 RESID 173 (I): CA 58.772 58.772 59.464 -0.692 RESID 173 (I): CB 37.255 37.255 37.236 0.019 RESID 173 (I): H 8.995 8.995 8.761 0.234 RESID 174 (R): N 123.857 123.857 127.381 -3.524 RESID 174 (R): HA 4.677 4.677 4.712 -0.035 RESID 174 (R): C 172.976 172.976 175.455 -2.479 RESID 174 (R): CA 51.432 51.432 53.436 -2.004 RESID 174 (R): CB 32.071 32.071 34.753 -2.682 RESID 174 (R): H 8.719 8.719 9.259 -0.540 RESID 175 (G): N 107.316 107.316 108.017 -0.701 RESID 175 (G): C 171.907 171.907 173.591 -1.684 RESID 175 (G): CA 42.856 42.856 44.069 -1.213 RESID 175 (G): H 8.819 8.819 8.436 0.383 RESID 176 (K): N 123.236 123.236 123.385 -0.149 RESID 176 (K): HA 4.186 4.186 4.569 -0.383 RESID 176 (K): C 174.264 174.264 177.289 -3.025 RESID 176 (K): CA 54.457 54.457 56.544 -2.087 RESID 176 (K): CB 30.881 30.881 32.811 -1.930 RESID 176 (K): H 7.892 7.892 8.500 -0.608 RESID 177 (I): N 123.107 123.107 123.319 -0.212 RESID 177 (I): HA 4.125 4.125 4.066 0.059 RESID 177 (I): C 173.624 173.624 177.240 -3.616 RESID 177 (I): CA 58.457 58.457 62.053 -3.596 RESID 177 (I): CB 35.974 35.974 37.988 -2.014 RESID 177 (I): H 8.336 8.336 8.675 -0.339 RESID 178 (S): N 119.794 119.794 116.935 2.859 RESID 178 (S): HA 4.412 4.412 4.394 0.018 RESID 178 (S): C 171.390 171.390 173.904 -2.514 RESID 178 (S): CA 55.133 55.133 57.602 -2.469 RESID 178 (S): CB 61.209 61.209 63.359 -2.150 RESID 178 (S): H 8.321 8.321 8.052 0.269 RESID 179 (N): N 121.785 121.785 124.872 -3.087 RESID 179 (N): HA 4.739 4.739 4.613 0.126 RESID 179 (N): C 171.591 171.591 175.038 -3.447 RESID 179 (N): CA 50.627 50.627 53.449 -2.822 RESID 179 (N): CB 36.475 36.475 39.163 -2.688 RESID 179 (N): H 8.434 8.434 8.479 -0.045 N HA C CA CB H RESID 97 (E): -0.226 -0.064 -2.288 -2.852 -2.716 -0.127 RESID 98 (G): 0.025 ----- -3.173 -3.271 ----- 0.189 RESID 99 (R): 1.565 -0.213 -2.097 -3.532 -2.615 -0.132 RESID 100 (H): 4.824 -0.123 -2.794 -2.222 -3.802 0.718 RESID 101 (M): -0.275 -0.220 -3.344 -2.587 -3.158 -0.143 RESID 102 (D): 0.859 0.078 -2.136 -2.856 -3.600 0.020 RESID 103 (L): -2.402 0.381 -3.036 -2.996 -1.318 0.036 RESID 104 (T): -2.577 0.034 -4.127 -2.885 -2.074 0.003 RESID 105 (I): -1.232 0.324 -2.943 -3.134 -2.134 0.858 RESID 106 (S): -0.848 0.130 -2.398 -4.428 -4.560 -0.364 RESID 107 (N): 1.357 0.056 -2.453 -2.611 -2.084 -0.322 RESID 108 (E): 0.092 -0.034 -2.545 -2.750 -1.731 0.590 RESID 109 (L): 0.680 0.041 -1.584 -2.168 -4.503 0.779 RESID 110 (T): -0.543 -0.116 -2.067 -3.500 -3.254 -0.464 RESID 111 (G): 1.822 ----- -3.334 -2.148 ----- -0.235 RESID 112 (E): -1.921 -0.234 -3.483 -2.404 -1.370 -0.320 RESID 113 (I): 2.446 0.238 -3.278 -3.256 -3.075 -0.016 RESID 114 (Y): 2.058 -0.017 -5.083 -3.598 -1.786 0.273 RESID 115 (G): 2.381 ----- -3.610 -2.833 ----- -0.346 RESID 116 (P): ----- 0.146 -2.317 -3.141 0.111 ----- RESID 117 (I): 2.321 -0.250 -3.826 -2.708 -2.612 0.984 RESID 118 (E): -0.525 0.178 -2.359 -2.595 -1.251 -0.311 RESID 119 (V): 0.096 -0.019 -2.467 -3.507 -2.995 0.212 RESID 120 (S): 0.026 -0.849 -2.815 -1.010 -3.486 -0.225 RESID 121 (E): -1.265 -0.062 -5.166 -3.486 -2.922 -0.212 RESID 122 (D): -4.295 -0.051 -2.814 -2.815 -2.399 0.061 RESID 123 (M): 1.275 -0.259 -2.246 -2.335 -2.152 -0.091 RESID 124 (A): 0.698 -0.347 -0.520 -2.269 -3.314 0.395 RESID 125 (L): 2.669 -0.282 -2.626 -2.586 -4.441 -0.325 RESID 126 (T): -3.504 -0.344 -1.945 -3.411 -2.576 -0.564 RESID 127 (D): -1.231 0.060 -2.158 -2.672 -2.231 -0.912 RESID 128 (L): 2.645 0.030 -2.494 -2.529 -4.020 -0.280 RESID 129 (I): 0.457 -0.481 -2.867 -3.853 -4.199 0.586 RESID 130 (A): -1.968 0.160 -1.595 -2.564 -3.045 -0.356 RESID 131 (L): 2.529 -0.006 -2.483 -1.710 -2.766 -0.183 RESID 132 (L): -0.804 -0.202 -1.322 -2.985 -3.180 0.123 RESID 133 (Q): 2.933 0.449 -3.703 -2.903 -1.689 0.174 RESID 134 (A): -0.060 -0.022 -1.188 -1.980 -2.545 0.084 RESID 135 (D): -3.897 0.093 -1.902 -2.864 -2.185 -0.054 RESID 136 (C): -1.519 0.814 -3.831 -4.624 -0.572 0.198 RESID 137 (G): -0.760 ----- -2.250 -2.013 ----- 0.182 RESID 138 (F): -1.312 -0.196 -3.198 -1.114 -1.019 -0.584 RESID 139 (D): 4.206 0.168 -2.758 -5.036 -1.756 2.496 RESID 140 (K): 1.393 0.464 -2.623 -2.115 -1.849 1.056 RESID 141 (T): -2.373 -0.001 -2.531 -3.483 -1.900 0.668 RESID 142 (K): 0.065 -0.262 -3.183 -2.767 -1.089 -0.395 RESID 143 (H): 4.504 0.273 -2.923 -3.503 -0.134 -0.132 RESID 144 (D): -1.419 -0.091 -2.936 -2.859 -0.837 -0.049 RESID 145 (L): -0.601 0.204 -2.656 -3.406 -2.401 0.249 RESID 146 (Y): -1.230 -0.539 -1.613 -1.958 -2.544 0.360 RESID 147 (Y): -3.488 0.045 -2.192 -3.637 -4.468 -0.333 RESID 148 (N): 0.055 -0.136 -3.319 -1.448 -3.867 0.054 RESID 149 (M): 4.753 0.138 -2.755 -3.840 -1.763 0.196 RESID 150 (D): 0.613 -0.115 -2.851 -1.848 -3.464 0.240 RESID 151 (I): 1.430 -0.391 -1.995 -1.998 -1.937 -0.038 RESID 152 (L): 0.713 -0.062 -3.775 -3.126 -2.026 0.188 RESID 153 (D): 0.217 -0.125 -3.673 -2.776 -3.076 0.377 RESID 154 (S): -4.230 -0.333 -3.926 -3.307 -2.306 -0.876 RESID 155 (N): -1.942 -0.078 -1.415 -1.781 -3.226 0.202 RESID 156 (R): -0.089 0.018 -2.780 -2.849 -1.528 -0.045 RESID 157 (T): -0.979 -0.162 -2.808 -2.475 -2.207 -0.346 RESID 158 (Q): -0.016 -0.192 -3.222 -1.463 -2.322 -0.552 RESID 159 (S): 1.302 -0.058 -3.955 -3.736 -1.716 -0.165 RESID 160 (L): -7.279 -0.102 -1.577 -2.740 -4.743 -0.736 RESID 161 (K): -2.087 0.067 -0.734 -3.136 -2.269 -0.029 RESID 162 (E): 4.897 -0.235 -1.970 -1.777 -2.609 0.125 RESID 163 (L): 1.090 -0.271 -3.235 -2.255 -2.543 0.239 RESID 164 (G): -0.495 ----- -3.424 -3.016 ----- 0.189 RESID 165 (L): 2.727 -0.558 -2.070 -1.387 -2.705 0.039 RESID 166 (K): 2.305 -0.224 -5.083 -2.742 -2.080 1.160 RESID 167 (T): -1.648 -0.159 -3.331 -3.048 -1.652 -0.724 RESID 168 (D): 2.482 -0.272 -2.659 -0.221 -4.632 0.662 RESID 169 (D): 1.198 0.047 -3.030 -1.272 -2.591 0.122 RESID 170 (L): -1.799 0.031 -1.322 -3.473 -2.399 -0.080 RESID 171 (L): 0.013 0.151 -3.149 -2.236 -2.009 -0.057 RESID 172 (L): -1.413 0.116 -2.757 -2.785 -1.926 -0.025 RESID 173 (I): 0.260 0.035 -3.027 -0.692 0.019 0.234 RESID 174 (R): -3.524 -0.035 -2.479 -2.004 -2.682 -0.540 RESID 175 (G): -0.701 ----- -1.684 -1.213 ----- 0.383 RESID 176 (K): -0.149 -0.383 -3.025 -2.087 -1.930 -0.608 RESID 177 (I): -0.212 0.059 -3.616 -3.596 -2.014 -0.339 RESID 178 (S): 2.859 0.018 -2.514 -2.469 -2.150 0.269 RESID 179 (N): -3.087 0.126 -3.447 -2.822 -2.688 -0.045 DATA CS_STAT_INFO N RMS: 2.237 ppm Count: 83 Average Difference: -0.008 +/- 2.251 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 90 Average Difference: 0.048 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 2.877 ppm Count: 84 Average Difference: 2.743 +/- 0.874 ppm DATA CS_STAT_INFO CA RMS: 2.807 ppm Count: 84 Average Difference: 2.678 +/- 0.845 ppm DATA CS_STAT_INFO CB RMS: 2.675 ppm Count: 78 Average Difference: 2.464 +/- 1.047 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 83 Average Difference: -0.038 +/- 0.500 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 120.539 2.830 RESID 96 (I): HA 4.028 4.028 4.311 -0.283 RESID 96 (I): C 173.090 173.090 176.031 -2.941 RESID 96 (I): CA 58.179 58.179 60.527 -2.348 RESID 96 (I): CB 35.986 35.986 38.844 -2.858 RESID 96 (I): H 7.966 7.966 7.756 0.210 RESID 97 (E): N 125.407 125.407 121.413 3.994 RESID 97 (E): HA 4.223 4.223 4.320 -0.097 RESID 97 (E): C 173.962 173.962 175.856 -1.894 RESID 97 (E): CA 53.771 53.771 56.183 -2.412 RESID 97 (E): CB 27.694 27.694 30.313 -2.619 RESID 97 (E): H 8.445 8.445 8.301 0.144 RESID 98 (G): N 110.529 110.529 108.441 2.088 RESID 98 (G): C 171.069 171.069 174.454 -3.385 RESID 98 (G): CA 42.322 42.322 44.449 -2.127 RESID 98 (G): H 8.333 8.333 8.341 -0.008 RESID 99 (R): N 120.647 120.647 118.574 2.073 RESID 99 (R): HA 4.193 4.193 4.452 -0.259 RESID 99 (R): C 173.490 173.490 174.994 -1.504 RESID 99 (R): CA 53.749 53.749 56.041 -2.292 RESID 99 (R): CB 27.949 27.949 30.871 -2.922 RESID 99 (R): H 8.388 8.388 8.520 -0.132 RESID 100 (H): N 120.797 120.797 120.543 0.254 RESID 100 (H): HA 5.215 5.215 5.495 -0.280 RESID 100 (H): C 170.919 170.919 173.657 -2.738 RESID 100 (H): CA 51.853 51.853 54.801 -2.948 RESID 100 (H): CB 28.876 28.876 32.645 -3.769 RESID 100 (H): H 8.427 8.427 7.729 0.698 RESID 101 (M): N 118.999 118.999 121.201 -2.202 RESID 101 (M): HA 4.600 4.600 4.819 -0.219 RESID 101 (M): C 170.000 170.000 173.512 -3.512 RESID 101 (M): CA 51.785 51.785 54.288 -2.503 RESID 101 (M): CB 33.540 33.540 36.684 -3.144 RESID 101 (M): H 9.123 9.123 9.058 0.065 RESID 102 (D): N 122.054 122.054 121.907 0.147 RESID 102 (D): HA 5.491 5.491 5.313 0.178 RESID 102 (D): C 173.413 173.413 175.488 -2.075 RESID 102 (D): CA 50.320 50.320 53.452 -3.132 RESID 102 (D): CB 39.722 39.722 42.854 -3.132 RESID 102 (D): H 8.469 8.469 8.550 -0.081 RESID 103 (L): N 122.521 122.521 125.518 -2.997 RESID 103 (L): HA 5.046 5.046 4.717 0.329 RESID 103 (L): C 173.374 173.374 176.278 -2.904 RESID 103 (L): CA 50.607 50.607 53.202 -2.595 RESID 103 (L): CB 43.482 43.482 44.298 -0.816 RESID 103 (L): H 8.906 8.906 8.636 0.270 RESID 104 (T): N 118.388 118.388 120.835 -2.447 RESID 104 (T): HA 4.742 4.742 4.556 0.186 RESID 104 (T): C 169.447 169.447 173.500 -4.053 RESID 104 (T): CA 59.633 59.633 62.309 -2.676 RESID 104 (T): CB 67.582 67.582 69.738 -2.156 RESID 104 (T): H 8.252 8.252 8.187 0.065 RESID 105 (I): N 125.507 125.507 126.930 -1.423 RESID 105 (I): HA 5.101 5.101 4.647 0.454 RESID 105 (I): C 172.181 172.181 174.793 -2.612 RESID 105 (I): CA 55.943 55.943 59.030 -3.087 RESID 105 (I): CB 37.062 37.062 38.929 -1.867 RESID 105 (I): H 8.899 8.899 8.257 0.642 RESID 106 (S): N 121.089 121.089 120.730 0.359 RESID 106 (S): HA 5.069 5.069 5.092 -0.023 RESID 106 (S): C 170.721 170.721 172.879 -2.158 RESID 106 (S): CA 52.959 52.959 56.589 -3.630 RESID 106 (S): CB 61.679 61.679 65.781 -4.102 RESID 106 (S): H 9.002 9.002 9.097 -0.095 RESID 107 (N): N 125.868 125.868 125.811 0.057 RESID 107 (N): HA 4.979 4.979 4.855 0.124 RESID 107 (N): C 172.989 172.989 175.651 -2.662 RESID 107 (N): CA 49.736 49.736 52.830 -3.094 RESID 107 (N): CB 36.444 36.444 39.505 -3.062 RESID 107 (N): H 8.925 8.925 9.108 -0.183 RESID 108 (E): N 125.394 125.394 126.752 -1.358 RESID 108 (E): HA 4.056 4.056 4.173 -0.117 RESID 108 (E): C 175.116 175.116 177.244 -2.128 RESID 108 (E): CA 55.648 55.648 58.192 -2.544 RESID 108 (E): CB 27.700 27.700 29.620 -1.920 RESID 108 (E): H 8.812 8.812 8.627 0.185 RESID 109 (L): N 118.962 118.962 117.719 1.243 RESID 109 (L): HA 4.237 4.237 4.328 -0.091 RESID 109 (L): C 176.749 176.749 178.587 -1.838 RESID 109 (L): CA 54.582 54.582 56.680 -2.098 RESID 109 (L): CB 37.973 37.973 42.877 -4.904 RESID 109 (L): H 8.451 8.451 7.829 0.622 RESID 110 (T): N 106.273 106.273 107.375 -1.102 RESID 110 (T): HA 4.347 4.347 4.449 -0.102 RESID 110 (T): C 173.847 173.847 176.137 -2.290 RESID 110 (T): CA 58.381 58.381 61.938 -3.557 RESID 110 (T): CB 67.866 67.866 70.938 -3.072 RESID 110 (T): H 7.277 7.277 7.873 -0.596 RESID 111 (G): N 111.840 111.840 111.407 0.433 RESID 111 (G): C 171.299 171.299 174.801 -3.502 RESID 111 (G): CA 42.965 42.965 45.216 -2.251 RESID 111 (G): H 8.277 8.277 8.244 0.033 RESID 112 (E): N 119.781 119.781 120.914 -1.133 RESID 112 (E): HA 4.164 4.164 4.446 -0.282 RESID 112 (E): C 171.995 171.995 175.824 -3.829 RESID 112 (E): CA 53.639 53.639 56.188 -2.550 RESID 112 (E): CB 29.521 29.521 30.554 -1.033 RESID 112 (E): H 7.529 7.529 7.742 -0.213 RESID 113 (I): N 122.444 122.444 121.817 0.627 RESID 113 (I): HA 4.703 4.703 4.353 0.350 RESID 113 (I): C 172.266 172.266 176.079 -3.813 RESID 113 (I): CA 56.970 56.970 59.256 -2.286 RESID 113 (I): CB 37.026 37.026 37.278 -0.252 RESID 113 (I): H 8.171 8.171 8.351 -0.180 RESID 114 (Y): N 128.112 128.112 127.682 0.430 RESID 114 (Y): HA 4.770 4.770 4.581 0.189 RESID 114 (Y): C 171.658 171.658 176.668 -5.010 RESID 114 (Y): CA 53.773 53.773 58.112 -4.339 RESID 114 (Y): CB 38.812 38.812 40.075 -1.263 RESID 114 (Y): H 9.437 9.437 9.074 0.363 RESID 115 (G): N 110.310 110.310 108.372 1.938 RESID 115 (G): C 168.928 168.928 172.570 -3.642 RESID 115 (G): CA 40.748 40.748 44.071 -3.323 RESID 115 (G): H 8.382 8.382 8.710 -0.328 RESID 116 (P): HA 4.636 4.636 4.587 0.049 RESID 116 (P): C 173.928 173.928 176.310 -2.382 RESID 116 (P): CA 59.684 59.684 62.715 -3.031 RESID 116 (P): CB 31.606 31.606 31.908 -0.302 RESID 117 (I): N 123.634 123.634 120.885 2.749 RESID 117 (I): HA 4.341 4.341 4.589 -0.248 RESID 117 (I): C 171.195 171.195 174.966 -3.771 RESID 117 (I): CA 57.024 57.024 59.946 -2.922 RESID 117 (I): CB 37.275 37.275 39.530 -2.255 RESID 117 (I): H 9.534 9.534 8.782 0.752 RESID 118 (E): N 125.901 125.901 127.296 -1.395 RESID 118 (E): HA 5.016 5.016 4.730 0.286 RESID 118 (E): C 173.573 173.573 175.911 -2.338 RESID 118 (E): CA 52.809 52.809 55.230 -2.421 RESID 118 (E): CB 27.887 27.887 29.007 -1.120 RESID 118 (E): H 8.296 8.296 8.681 -0.385 RESID 119 (V): N 119.239 119.239 117.200 2.039 RESID 119 (V): HA 4.615 4.615 4.649 -0.034 RESID 119 (V): C 172.108 172.108 174.341 -2.233 RESID 119 (V): CA 55.743 55.743 59.270 -3.526 RESID 119 (V): CB 32.959 32.959 35.718 -2.760 RESID 119 (V): H 8.979 8.979 8.732 0.247 RESID 120 (S): N 114.845 114.845 115.325 -0.480 RESID 120 (S): HA 4.383 4.383 5.265 -0.882 RESID 120 (S): C 173.572 173.572 176.142 -2.570 RESID 120 (S): CA 54.569 54.569 56.868 -2.299 RESID 120 (S): CB 61.278 61.278 66.426 -5.148 RESID 120 (S): H 8.171 8.171 8.750 -0.579 RESID 121 (E): N 124.493 124.493 122.549 1.944 RESID 121 (E): HA 4.033 4.033 4.069 -0.036 RESID 121 (E): C 171.865 171.865 176.649 -4.784 RESID 121 (E): CA 55.546 55.546 59.407 -3.861 RESID 121 (E): CB 26.688 26.688 29.648 -2.960 RESID 121 (E): H 8.474 8.474 8.719 -0.245 RESID 122 (D): N 114.875 114.875 116.315 -1.440 RESID 122 (D): HA 4.643 4.643 4.568 0.075 RESID 122 (D): C 172.956 172.956 176.141 -3.185 RESID 122 (D): CA 51.240 51.240 53.169 -1.929 RESID 122 (D): CB 38.661 38.661 39.989 -1.328 RESID 122 (D): H 7.755 7.755 8.247 -0.492 RESID 123 (M): N 122.256 122.256 120.877 1.379 RESID 123 (M): HA 3.990 3.990 4.405 -0.415 RESID 123 (M): C 172.097 172.097 174.954 -2.857 RESID 123 (M): CA 53.909 53.909 55.944 -2.035 RESID 123 (M): CB 31.724 31.724 33.900 -2.176 RESID 123 (M): H 7.401 7.401 7.405 -0.004 RESID 124 (A): N 127.989 127.989 127.467 0.522 RESID 124 (A): HA 4.185 4.185 4.453 -0.268 RESID 124 (A): C 177.582 177.582 177.991 -0.409 RESID 124 (A): CA 49.111 49.111 51.503 -2.392 RESID 124 (A): CB 16.897 16.897 20.102 -3.205 RESID 124 (A): H 8.852 8.852 8.732 0.120 RESID 125 (L): N 124.744 124.744 122.661 2.083 RESID 125 (L): HA 3.810 3.810 4.111 -0.301 RESID 125 (L): C 175.807 175.807 178.399 -2.592 RESID 125 (L): CA 55.705 55.705 58.485 -2.780 RESID 125 (L): CB 37.002 37.002 41.531 -4.529 RESID 125 (L): H 8.624 8.624 8.980 -0.356 RESID 126 (T): N 107.639 107.639 110.365 -2.726 RESID 126 (T): HA 3.747 3.747 4.095 -0.348 RESID 126 (T): C 174.479 174.479 176.354 -1.875 RESID 126 (T): CA 62.482 62.482 65.722 -3.240 RESID 126 (T): CB 65.431 65.431 68.070 -2.639 RESID 126 (T): H 7.704 7.704 8.496 -0.792 RESID 127 (D): N 121.897 121.897 122.492 -0.595 RESID 127 (D): HA 4.600 4.600 4.512 0.088 RESID 127 (D): C 175.970 175.970 177.883 -1.913 RESID 127 (D): CA 54.281 54.281 57.448 -3.167 RESID 127 (D): CB 37.779 37.779 40.574 -2.795 RESID 127 (D): H 7.020 7.020 7.897 -0.877 RESID 128 (L): N 125.095 125.095 122.388 2.707 RESID 128 (L): HA 4.093 4.093 4.065 0.028 RESID 128 (L): C 175.625 175.625 178.190 -2.565 RESID 128 (L): CA 55.275 55.275 57.819 -2.544 RESID 128 (L): CB 37.801 37.801 41.838 -4.037 RESID 128 (L): H 7.775 7.775 8.209 -0.434 RESID 129 (I): N 119.087 119.087 118.356 0.731 RESID 129 (I): HA 3.171 3.171 3.518 -0.347 RESID 129 (I): C 174.699 174.699 177.614 -2.915 RESID 129 (I): CA 61.600 61.600 65.195 -3.595 RESID 129 (I): CB 33.160 33.160 37.372 -4.212 RESID 129 (I): H 8.506 8.506 7.819 0.687 RESID 130 (A): N 121.150 121.150 122.882 -1.732 RESID 130 (A): HA 4.229 4.229 4.015 0.214 RESID 130 (A): C 178.076 178.076 179.417 -1.341 RESID 130 (A): CA 52.675 52.675 55.185 -2.510 RESID 130 (A): CB 15.091 15.091 18.384 -3.293 RESID 130 (A): H 7.414 7.414 7.923 -0.509 RESID 131 (L): N 122.122 122.122 119.807 2.315 RESID 131 (L): HA 4.133 4.133 4.105 0.028 RESID 131 (L): C 175.953 175.953 178.345 -2.392 RESID 131 (L): CA 55.738 55.738 57.609 -1.871 RESID 131 (L): CB 39.175 39.175 41.915 -2.740 RESID 131 (L): H 7.411 7.411 7.910 -0.498 RESID 132 (L): N 118.373 118.373 118.496 -0.123 RESID 132 (L): HA 3.720 3.720 3.945 -0.225 RESID 132 (L): C 178.439 178.439 179.425 -0.986 RESID 132 (L): CA 54.750 54.750 57.628 -2.878 RESID 132 (L): CB 37.945 37.945 40.919 -2.974 RESID 132 (L): H 8.393 8.393 7.776 0.617 RESID 133 (Q): N 121.342 121.342 118.679 2.663 RESID 133 (Q): HA 4.671 4.671 4.449 0.222 RESID 133 (Q): C 174.767 174.767 178.412 -3.645 RESID 133 (Q): CA 55.942 55.942 58.939 -2.997 RESID 133 (Q): CB 26.894 26.894 28.307 -1.413 RESID 133 (Q): H 8.879 8.879 8.246 0.633 RESID 134 (A): N 121.096 121.096 121.063 0.033 RESID 134 (A): HA 4.157 4.157 4.205 -0.048 RESID 134 (A): C 177.346 177.346 179.025 -1.679 RESID 134 (A): CA 52.093 52.093 54.068 -1.975 RESID 134 (A): CB 16.159 16.159 18.653 -2.494 RESID 134 (A): H 7.446 7.446 7.575 -0.129 RESID 135 (D): N 114.176 114.176 117.727 -3.551 RESID 135 (D): HA 4.781 4.781 4.706 0.075 RESID 135 (D): C 175.627 175.627 177.377 -1.750 RESID 135 (D): CA 53.144 53.144 56.381 -3.237 RESID 135 (D): CB 40.130 40.130 42.198 -2.068 RESID 135 (D): H 8.422 8.422 8.559 -0.137 RESID 136 (C): N 114.632 114.632 116.135 -1.503 RESID 136 (C): HA 4.115 4.115 4.538 -0.423 RESID 136 (C): C 171.829 171.829 175.343 -3.514 RESID 136 (C): CA 54.206 54.206 58.200 -3.994 RESID 136 (C): CB 26.851 26.851 28.769 -1.918 RESID 136 (C): H 7.675 7.675 7.643 0.032 RESID 137 (G): N 106.852 106.852 108.449 -1.597 RESID 137 (G): C 171.901 171.901 174.291 -2.390 RESID 137 (G): CA 43.718 43.718 45.747 -2.029 RESID 137 (G): H 7.829 7.829 7.514 0.315 RESID 138 (F): N 120.603 120.603 121.237 -0.634 RESID 138 (F): HA 4.484 4.484 4.211 0.273 RESID 138 (F): C 171.363 171.363 174.322 -2.959 RESID 138 (F): CA 55.646 55.646 58.683 -3.037 RESID 138 (F): CB 38.335 38.335 40.168 -1.833 RESID 138 (F): H 7.339 7.339 7.934 -0.595 RESID 139 (D): N 133.493 133.493 127.407 6.086 RESID 139 (D): HA 4.649 4.649 4.813 -0.164 RESID 139 (D): C 173.524 173.524 175.636 -2.112 RESID 139 (D): CA 49.009 49.009 52.081 -3.072 RESID 139 (D): CB 39.445 39.445 43.508 -4.064 RESID 139 (D): H 10.624 10.624 7.698 2.926 RESID 140 (K): N 124.540 124.540 124.254 0.286 RESID 140 (K): HA 3.972 3.972 3.891 0.081 RESID 140 (K): C 174.182 174.182 176.889 -2.707 RESID 140 (K): CA 55.738 55.738 57.666 -1.927 RESID 140 (K): CB 29.829 29.829 31.870 -2.042 RESID 140 (K): H 8.858 8.858 8.498 0.360 RESID 141 (T): N 109.766 109.766 113.102 -3.336 RESID 141 (T): HA 4.200 4.200 4.395 -0.195 RESID 141 (T): C 172.694 172.694 175.341 -2.647 RESID 141 (T): CA 60.690 60.690 63.525 -2.835 RESID 141 (T): CB 66.700 66.700 69.725 -3.026 RESID 141 (T): H 8.477 8.477 8.612 -0.135 RESID 142 (K): N 118.834 118.834 120.366 -1.532 RESID 142 (K): HA 4.293 4.293 4.554 -0.261 RESID 142 (K): C 173.009 173.009 176.184 -3.175 RESID 142 (K): CA 53.557 53.557 56.802 -3.245 RESID 142 (K): CB 33.173 33.173 33.965 -0.792 RESID 142 (K): H 7.078 7.078 7.658 -0.580 RESID 143 (H): N 121.743 121.743 116.633 5.110 RESID 143 (H): HA 5.411 5.411 5.212 0.199 RESID 143 (H): C 170.614 170.614 173.458 -2.844 RESID 143 (H): CA 51.177 51.177 55.447 -4.271 RESID 143 (H): CB 33.980 33.980 33.907 0.073 RESID 143 (H): H 8.044 8.044 7.938 0.106 RESID 144 (D): N 118.538 118.538 119.238 -0.700 RESID 144 (D): HA 5.194 5.194 5.330 -0.136 RESID 144 (D): C 171.326 171.326 174.390 -3.064 RESID 144 (D): CA 50.729 50.729 53.201 -2.472 RESID 144 (D): CB 44.169 44.169 45.364 -1.195 RESID 144 (D): H 9.037 9.037 9.264 -0.227 RESID 145 (L): N 123.222 123.222 123.988 -0.766 RESID 145 (L): HA 5.195 5.195 5.063 0.132 RESID 145 (L): C 172.097 172.097 174.769 -2.672 RESID 145 (L): CA 50.489 50.489 54.024 -3.535 RESID 145 (L): CB 42.073 42.073 44.132 -2.059 RESID 145 (L): H 9.211 9.211 8.976 0.235 RESID 146 (Y): N 124.523 124.523 125.936 -1.413 RESID 146 (Y): HA 5.125 5.125 5.483 -0.358 RESID 146 (Y): C 172.960 172.960 174.578 -1.618 RESID 146 (Y): CA 54.224 54.224 56.241 -2.017 RESID 146 (Y): CB 39.521 39.521 41.431 -1.910 RESID 146 (Y): H 9.729 9.729 9.402 0.327 RESID 147 (Y): N 120.278 120.278 123.848 -3.570 RESID 147 (Y): HA 4.981 4.981 4.845 0.136 RESID 147 (Y): C 172.603 172.603 175.602 -2.999 RESID 147 (Y): CA 53.023 53.023 56.486 -3.462 RESID 147 (Y): CB 37.861 37.861 41.736 -3.875 RESID 147 (Y): H 8.847 8.847 9.279 -0.432 RESID 148 (N): N 127.571 127.571 128.693 -1.122 RESID 148 (N): HA 3.931 3.931 4.388 -0.457 RESID 148 (N): C 171.666 171.666 174.823 -3.157 RESID 148 (N): CA 52.146 52.146 54.319 -2.173 RESID 148 (N): CB 33.744 33.744 38.234 -4.490 RESID 148 (N): H 9.240 9.240 9.145 0.095 RESID 149 (M): N 114.800 114.800 109.519 5.281 RESID 149 (M): HA 4.332 4.332 4.305 0.027 RESID 149 (M): C 172.569 172.569 175.400 -2.831 RESID 149 (M): CA 53.375 53.375 57.370 -3.995 RESID 149 (M): CB 29.579 29.579 31.549 -1.970 RESID 149 (M): H 8.435 8.435 8.370 0.065 RESID 150 (D): N 120.771 120.771 120.643 0.128 RESID 150 (D): HA 4.901 4.901 5.041 -0.140 RESID 150 (D): C 171.523 171.523 174.584 -3.061 RESID 150 (D): CA 50.774 50.774 52.900 -2.126 RESID 150 (D): CB 40.618 40.618 43.745 -3.127 RESID 150 (D): H 8.049 8.049 7.871 0.178 RESID 151 (I): N 122.426 122.426 121.523 0.903 RESID 151 (I): HA 3.432 3.432 3.567 -0.135 RESID 151 (I): C 173.911 173.911 175.767 -1.856 RESID 151 (I): CA 58.923 58.923 60.988 -2.065 RESID 151 (I): CB 36.323 36.323 38.091 -1.768 RESID 151 (I): H 8.167 8.167 8.224 -0.057 RESID 152 (L): N 130.060 130.060 129.330 0.730 RESID 152 (L): HA 4.347 4.347 4.337 0.010 RESID 152 (L): C 171.941 171.941 176.131 -4.190 RESID 152 (L): CA 50.434 50.434 54.050 -3.616 RESID 152 (L): CB 39.131 39.131 42.849 -3.718 RESID 152 (L): H 8.879 8.879 8.550 0.329 RESID 153 (D): N 123.724 123.724 123.806 -0.082 RESID 153 (D): HA 4.401 4.401 4.646 -0.245 RESID 153 (D): C 173.776 173.776 176.710 -2.934 RESID 153 (D): CA 51.498 51.498 53.544 -2.046 RESID 153 (D): CB 39.232 39.232 41.568 -2.336 RESID 153 (D): H 8.263 8.263 8.807 -0.544 RESID 154 (S): N 118.520 118.520 122.329 -3.809 RESID 154 (S): HA 3.946 3.946 4.284 -0.338 RESID 154 (S): C 171.147 171.147 174.585 -3.438 RESID 154 (S): CA 57.414 57.414 59.913 -2.498 RESID 154 (S): CB 60.625 60.625 63.238 -2.613 RESID 154 (S): H 8.148 8.148 8.830 -0.682 RESID 155 (N): N 117.858 117.858 118.349 -0.491 RESID 155 (N): HA 4.669 4.669 4.783 -0.114 RESID 155 (N): C 173.214 173.214 174.777 -1.563 RESID 155 (N): CA 50.617 50.617 52.459 -1.841 RESID 155 (N): CB 36.386 36.386 39.532 -3.146 RESID 155 (N): H 8.447 8.447 8.310 0.137 RESID 156 (R): N 120.412 120.412 120.279 0.133 RESID 156 (R): HA 4.275 4.275 4.271 0.004 RESID 156 (R): C 173.254 173.254 175.470 -2.216 RESID 156 (R): CA 54.165 54.165 57.031 -2.866 RESID 156 (R): CB 28.513 28.513 30.012 -1.499 RESID 156 (R): H 7.573 7.573 7.625 -0.052 RESID 157 (T): N 111.331 111.331 114.151 -2.820 RESID 157 (T): HA 4.299 4.299 4.482 -0.183 RESID 157 (T): C 171.802 171.802 174.176 -2.374 RESID 157 (T): CA 58.545 58.545 61.507 -2.962 RESID 157 (T): CB 66.406 66.406 68.641 -2.235 RESID 157 (T): H 8.074 8.074 8.354 -0.280 RESID 158 (Q): N 121.132 121.132 121.107 0.025 RESID 158 (Q): HA 4.300 4.300 4.455 -0.155 RESID 158 (Q): C 171.791 171.791 175.102 -3.311 RESID 158 (Q): CA 54.040 54.040 55.593 -1.553 RESID 158 (Q): CB 28.518 28.518 30.734 -2.216 RESID 158 (Q): H 7.212 7.212 7.751 -0.539 RESID 159 (S): N 116.035 116.035 114.612 1.423 RESID 159 (S): HA 4.914 4.914 4.869 0.045 RESID 159 (S): C 172.686 172.686 175.947 -3.261 RESID 159 (S): CA 53.828 53.828 57.787 -3.959 RESID 159 (S): CB 63.291 63.291 64.308 -1.017 RESID 159 (S): H 8.675 8.675 9.003 -0.328 RESID 160 (L): N 117.232 117.232 123.015 -5.783 RESID 160 (L): HA 3.750 3.750 3.850 -0.100 RESID 160 (L): C 176.536 176.536 178.512 -1.976 RESID 160 (L): CA 55.384 55.384 58.086 -2.702 RESID 160 (L): CB 36.695 36.695 41.351 -4.656 RESID 160 (L): H 8.165 8.165 8.627 -0.462 RESID 161 (K): N 117.371 117.371 119.029 -1.658 RESID 161 (K): HA 3.996 3.996 3.992 0.004 RESID 161 (K): C 177.885 177.885 178.601 -0.716 RESID 161 (K): CA 56.215 56.215 58.561 -2.346 RESID 161 (K): CB 30.046 30.046 31.960 -1.914 RESID 161 (K): H 8.279 8.279 8.291 -0.012 RESID 162 (E): N 121.556 121.556 118.692 2.864 RESID 162 (E): HA 3.888 3.888 4.096 -0.208 RESID 162 (E): C 175.783 175.783 178.085 -2.302 RESID 162 (E): CA 56.189 56.189 58.447 -2.258 RESID 162 (E): CB 27.097 27.097 29.407 -2.310 RESID 162 (E): H 7.785 7.785 7.603 0.182 RESID 163 (L): N 118.309 118.309 118.187 0.122 RESID 163 (L): HA 4.077 4.077 4.289 -0.212 RESID 163 (L): C 174.035 174.035 177.664 -3.629 RESID 163 (L): CA 52.855 52.855 54.979 -2.124 RESID 163 (L): CB 39.739 39.739 42.137 -2.398 RESID 163 (L): H 7.761 7.761 7.405 0.356 RESID 164 (G): N 105.113 105.113 107.169 -2.056 RESID 164 (G): C 171.419 171.419 174.853 -3.434 RESID 164 (G): CA 42.400 42.400 45.109 -2.709 RESID 164 (G): H 7.541 7.541 7.437 0.104 RESID 165 (L): N 119.694 119.694 116.692 3.002 RESID 165 (L): HA 4.099 4.099 4.624 -0.525 RESID 165 (L): C 173.046 173.046 175.907 -2.861 RESID 165 (L): CA 53.143 53.143 54.775 -1.632 RESID 165 (L): CB 39.851 39.851 42.889 -3.038 RESID 165 (L): H 7.092 7.092 7.179 -0.087 RESID 166 (K): N 120.238 120.238 117.198 3.040 RESID 166 (K): HA 4.479 4.479 4.768 -0.289 RESID 166 (K): C 172.130 172.130 177.134 -5.004 RESID 166 (K): CA 51.673 51.673 54.494 -2.821 RESID 166 (K): CB 32.767 32.767 34.689 -1.922 RESID 166 (K): H 8.762 8.762 7.868 0.894 RESID 167 (T): N 112.584 112.584 113.605 -1.021 RESID 167 (T): HA 4.099 4.099 4.269 -0.170 RESID 167 (T): C 171.075 171.075 174.504 -3.429 RESID 167 (T): CA 61.596 61.596 63.763 -2.167 RESID 167 (T): CB 66.846 66.846 68.614 -1.768 RESID 167 (T): H 8.193 8.193 8.669 -0.476 RESID 168 (D): N 120.502 120.502 118.290 2.212 RESID 168 (D): HA 4.449 4.449 4.773 -0.324 RESID 168 (D): C 172.811 172.811 174.995 -2.184 RESID 168 (D): CA 53.643 53.643 53.691 -0.048 RESID 168 (D): CB 36.760 36.760 41.310 -4.550 RESID 168 (D): H 8.875 8.875 8.079 0.796 RESID 169 (D): N 121.364 121.364 119.911 1.453 RESID 169 (D): HA 4.816 4.816 4.873 -0.057 RESID 169 (D): C 171.282 171.282 174.253 -2.971 RESID 169 (D): CA 52.436 52.436 53.668 -1.232 RESID 169 (D): CB 40.506 40.506 44.444 -3.938 RESID 169 (D): H 7.871 7.871 7.679 0.192 RESID 170 (L): N 121.018 121.018 120.725 0.293 RESID 170 (L): HA 5.205 5.205 5.009 0.196 RESID 170 (L): C 173.496 173.496 174.297 -0.801 RESID 170 (L): CA 50.766 50.766 54.072 -3.306 RESID 170 (L): CB 42.906 42.906 45.450 -2.543 RESID 170 (L): H 8.097 8.097 8.143 -0.046 RESID 171 (L): N 124.862 124.862 123.266 1.596 RESID 171 (L): HA 5.173 5.173 4.686 0.487 RESID 171 (L): C 172.309 172.309 175.200 -2.891 RESID 171 (L): CA 50.683 50.683 53.516 -2.833 RESID 171 (L): CB 42.003 42.003 45.283 -3.280 RESID 171 (L): H 8.832 8.832 8.583 0.249 RESID 172 (L): N 120.993 120.993 121.001 -0.008 RESID 172 (L): HA 5.442 5.442 5.352 0.090 RESID 172 (L): C 173.470 173.470 175.901 -2.431 RESID 172 (L): CA 50.643 50.643 53.283 -2.640 RESID 172 (L): CB 42.887 42.887 45.277 -2.390 RESID 172 (L): H 8.749 8.749 8.858 -0.109 RESID 173 (I): N 122.853 122.853 122.625 0.228 RESID 173 (I): HA 4.767 4.767 4.593 0.174 RESID 173 (I): C 172.167 172.167 174.843 -2.676 RESID 173 (I): CA 58.772 58.772 59.390 -0.618 RESID 173 (I): CB 37.255 37.255 37.183 0.072 RESID 173 (I): H 8.995 8.995 8.854 0.141 RESID 174 (R): N 123.857 123.857 128.254 -4.397 RESID 174 (R): HA 4.677 4.677 4.820 -0.143 RESID 174 (R): C 172.976 172.976 174.954 -1.978 RESID 174 (R): CA 51.432 51.432 53.492 -2.060 RESID 174 (R): CB 32.071 32.071 34.602 -2.531 RESID 174 (R): H 8.719 8.719 9.051 -0.332 RESID 175 (G): N 107.316 107.316 110.395 -3.079 RESID 175 (G): C 171.907 171.907 173.275 -1.368 RESID 175 (G): CA 42.856 42.856 44.514 -1.657 RESID 175 (G): H 8.819 8.819 8.511 0.308 RESID 176 (K): N 123.236 123.236 124.727 -1.491 RESID 176 (K): HA 4.186 4.186 4.667 -0.481 RESID 176 (K): C 174.264 174.264 175.496 -1.232 RESID 176 (K): CA 54.457 54.457 54.567 -0.110 RESID 176 (K): CB 30.881 30.881 35.894 -5.013 RESID 176 (K): H 7.892 7.892 8.396 -0.504 RESID 177 (I): N 123.107 123.107 121.163 1.944 RESID 177 (I): HA 4.125 4.125 4.122 0.003 RESID 177 (I): C 173.624 173.624 176.228 -2.604 RESID 177 (I): CA 58.457 58.457 61.638 -3.181 RESID 177 (I): CB 35.974 35.974 38.128 -2.154 RESID 177 (I): H 8.336 8.336 8.359 -0.023 RESID 178 (S): N 119.794 119.794 122.314 -2.520 RESID 178 (S): HA 4.412 4.412 4.610 -0.198 RESID 178 (S): C 171.390 171.390 174.597 -3.207 RESID 178 (S): CA 55.133 55.133 58.047 -2.914 RESID 178 (S): CB 61.209 61.209 64.276 -3.067 RESID 178 (S): H 8.321 8.321 8.547 -0.226 RESID 179 (N): N 121.785 121.785 119.635 2.150 RESID 179 (N): HA 4.739 4.739 4.828 -0.089 RESID 179 (N): C 171.591 171.591 174.576 -2.985 RESID 179 (N): CA 50.627 50.627 52.600 -1.973 RESID 179 (N): CB 36.475 36.475 38.801 -2.326 RESID 179 (N): H 8.434 8.434 8.903 -0.469 N HA C CA CB H RESID 97 (E): 3.994 -0.097 -1.894 -2.412 -2.619 0.144 RESID 98 (G): 2.088 ----- -3.385 -2.127 ----- -0.008 RESID 99 (R): 2.073 -0.259 -1.504 -2.292 -2.922 -0.132 RESID 100 (H): 0.254 -0.280 -2.738 -2.948 -3.769 0.698 RESID 101 (M): -2.202 -0.219 -3.512 -2.503 -3.144 0.065 RESID 102 (D): 0.147 0.178 -2.075 -3.132 -3.132 -0.081 RESID 103 (L): -2.997 0.329 -2.904 -2.595 -0.816 0.270 RESID 104 (T): -2.447 0.186 -4.053 -2.676 -2.156 0.065 RESID 105 (I): -1.423 0.454 -2.612 -3.087 -1.867 0.642 RESID 106 (S): 0.359 -0.023 -2.158 -3.630 -4.102 -0.095 RESID 107 (N): 0.057 0.124 -2.662 -3.094 -3.062 -0.183 RESID 108 (E): -1.358 -0.117 -2.128 -2.544 -1.920 0.185 RESID 109 (L): 1.243 -0.091 -1.838 -2.098 -4.904 0.622 RESID 110 (T): -1.102 -0.102 -2.290 -3.557 -3.072 -0.596 RESID 111 (G): 0.433 ----- -3.502 -2.251 ----- 0.033 RESID 112 (E): -1.133 -0.282 -3.829 -2.550 -1.033 -0.213 RESID 113 (I): 0.627 0.350 -3.813 -2.286 -0.252 -0.180 RESID 114 (Y): 0.430 0.189 -5.010 -4.339 -1.263 0.363 RESID 115 (G): 1.938 ----- -3.642 -3.323 ----- -0.328 RESID 116 (P): ----- 0.049 -2.382 -3.031 -0.302 ----- RESID 117 (I): 2.749 -0.248 -3.771 -2.922 -2.255 0.752 RESID 118 (E): -1.395 0.286 -2.338 -2.421 -1.120 -0.385 RESID 119 (V): 2.039 -0.034 -2.233 -3.526 -2.760 0.247 RESID 120 (S): -0.480 -0.882 -2.570 -2.299 -5.148 -0.579 RESID 121 (E): 1.944 -0.036 -4.784 -3.861 -2.960 -0.245 RESID 122 (D): -1.440 0.075 -3.185 -1.929 -1.328 -0.492 RESID 123 (M): 1.379 -0.415 -2.857 -2.035 -2.176 -0.004 RESID 124 (A): 0.522 -0.268 -0.409 -2.392 -3.205 0.120 RESID 125 (L): 2.083 -0.301 -2.592 -2.780 -4.529 -0.356 RESID 126 (T): -2.726 -0.348 -1.875 -3.240 -2.639 -0.792 RESID 127 (D): -0.595 0.088 -1.913 -3.167 -2.795 -0.877 RESID 128 (L): 2.707 0.028 -2.565 -2.544 -4.037 -0.434 RESID 129 (I): 0.731 -0.347 -2.915 -3.595 -4.212 0.687 RESID 130 (A): -1.732 0.214 -1.341 -2.510 -3.293 -0.509 RESID 131 (L): 2.315 0.028 -2.392 -1.871 -2.740 -0.498 RESID 132 (L): -0.123 -0.225 -0.986 -2.878 -2.974 0.617 RESID 133 (Q): 2.663 0.222 -3.645 -2.997 -1.413 0.633 RESID 134 (A): 0.033 -0.048 -1.679 -1.975 -2.494 -0.129 RESID 135 (D): -3.551 0.075 -1.750 -3.237 -2.068 -0.137 RESID 136 (C): -1.503 -0.423 -3.514 -3.994 -1.918 0.032 RESID 137 (G): -1.597 ----- -2.390 -2.029 ----- 0.315 RESID 138 (F): -0.634 0.273 -2.959 -3.037 -1.833 -0.595 RESID 139 (D): 6.086 -0.164 -2.112 -3.072 -4.064 2.926 RESID 140 (K): 0.286 0.081 -2.707 -1.927 -2.042 0.360 RESID 141 (T): -3.336 -0.195 -2.647 -2.835 -3.026 -0.135 RESID 142 (K): -1.532 -0.261 -3.175 -3.245 -0.792 -0.580 RESID 143 (H): 5.110 0.199 -2.844 -4.271 0.073 0.106 RESID 144 (D): -0.700 -0.136 -3.064 -2.472 -1.195 -0.227 RESID 145 (L): -0.766 0.132 -2.672 -3.535 -2.059 0.235 RESID 146 (Y): -1.413 -0.358 -1.618 -2.017 -1.910 0.327 RESID 147 (Y): -3.570 0.136 -2.999 -3.462 -3.875 -0.432 RESID 148 (N): -1.122 -0.457 -3.157 -2.173 -4.490 0.095 RESID 149 (M): 5.281 0.027 -2.831 -3.995 -1.970 0.065 RESID 150 (D): 0.128 -0.140 -3.061 -2.126 -3.127 0.178 RESID 151 (I): 0.903 -0.135 -1.856 -2.065 -1.768 -0.057 RESID 152 (L): 0.730 0.010 -4.190 -3.616 -3.718 0.329 RESID 153 (D): -0.082 -0.245 -2.934 -2.046 -2.336 -0.544 RESID 154 (S): -3.809 -0.338 -3.438 -2.498 -2.613 -0.682 RESID 155 (N): -0.491 -0.114 -1.563 -1.841 -3.146 0.137 RESID 156 (R): 0.133 0.004 -2.216 -2.866 -1.499 -0.052 RESID 157 (T): -2.820 -0.183 -2.374 -2.962 -2.235 -0.280 RESID 158 (Q): 0.025 -0.155 -3.311 -1.553 -2.216 -0.539 RESID 159 (S): 1.423 0.045 -3.261 -3.959 -1.017 -0.328 RESID 160 (L): -5.783 -0.100 -1.976 -2.702 -4.656 -0.462 RESID 161 (K): -1.658 0.004 -0.716 -2.346 -1.914 -0.012 RESID 162 (E): 2.864 -0.208 -2.302 -2.258 -2.310 0.182 RESID 163 (L): 0.122 -0.212 -3.629 -2.124 -2.398 0.356 RESID 164 (G): -2.056 ----- -3.434 -2.709 ----- 0.104 RESID 165 (L): 3.002 -0.525 -2.861 -1.632 -3.038 -0.087 RESID 166 (K): 3.040 -0.289 -5.004 -2.821 -1.922 0.894 RESID 167 (T): -1.021 -0.170 -3.429 -2.167 -1.768 -0.476 RESID 168 (D): 2.212 -0.324 -2.184 -0.048 -4.550 0.796 RESID 169 (D): 1.453 -0.057 -2.971 -1.232 -3.938 0.192 RESID 170 (L): 0.293 0.196 -0.801 -3.306 -2.543 -0.046 RESID 171 (L): 1.596 0.487 -2.891 -2.833 -3.280 0.249 RESID 172 (L): -0.008 0.090 -2.431 -2.640 -2.390 -0.109 RESID 173 (I): 0.228 0.174 -2.676 -0.618 0.072 0.141 RESID 174 (R): -4.397 -0.143 -1.978 -2.060 -2.531 -0.332 RESID 175 (G): -3.079 ----- -1.368 -1.657 ----- 0.308 RESID 176 (K): -1.491 -0.481 -1.232 -0.110 -5.013 -0.504 RESID 177 (I): 1.944 0.003 -2.604 -3.181 -2.154 -0.023 RESID 178 (S): -2.520 -0.198 -3.207 -2.914 -3.067 -0.226 RESID 179 (N): 2.150 -0.089 -2.985 -1.973 -2.326 -0.469 DATA CS_STAT_INFO N RMS: 2.227 ppm Count: 83 Average Difference: -0.055 +/- 2.239 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 90 Average Difference: 0.077 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 2.814 ppm Count: 84 Average Difference: 2.670 +/- 0.896 ppm DATA CS_STAT_INFO CA RMS: 2.736 ppm Count: 84 Average Difference: 2.618 +/- 0.800 ppm DATA CS_STAT_INFO CB RMS: 2.815 ppm Count: 78 Average Difference: 2.562 +/- 1.174 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 83 Average Difference: -0.003 +/- 0.511 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 121.902 1.467 RESID 96 (I): HA 4.028 4.028 4.018 0.010 RESID 96 (I): C 173.090 173.090 174.881 -1.791 RESID 96 (I): CA 58.179 58.179 61.622 -3.443 RESID 96 (I): CB 35.986 35.986 38.219 -2.233 RESID 96 (I): H 7.966 7.966 8.400 -0.434 RESID 97 (E): N 125.407 125.407 124.191 1.216 RESID 97 (E): HA 4.223 4.223 4.120 0.103 RESID 97 (E): C 173.962 173.962 175.104 -1.142 RESID 97 (E): CA 53.771 53.771 56.526 -2.755 RESID 97 (E): CB 27.694 27.694 30.572 -2.878 RESID 97 (E): H 8.445 8.445 8.597 -0.152 RESID 98 (G): N 110.529 110.529 109.753 0.776 RESID 98 (G): C 171.069 171.069 173.640 -2.571 RESID 98 (G): CA 42.322 42.322 44.879 -2.557 RESID 98 (G): H 8.333 8.333 8.520 -0.187 RESID 99 (R): N 120.647 120.647 121.400 -0.753 RESID 99 (R): HA 4.193 4.193 4.224 -0.031 RESID 99 (R): C 173.490 173.490 175.344 -1.854 RESID 99 (R): CA 53.749 53.749 56.455 -2.706 RESID 99 (R): CB 27.949 27.949 31.621 -3.672 RESID 99 (R): H 8.388 8.388 8.918 -0.530 RESID 100 (H): N 120.797 120.797 120.274 0.523 RESID 100 (H): HA 5.215 5.215 5.027 0.188 RESID 100 (H): C 170.919 170.919 175.707 -4.788 RESID 100 (H): CA 51.853 51.853 56.267 -4.413 RESID 100 (H): CB 28.876 28.876 31.113 -2.237 RESID 100 (H): H 8.427 8.427 8.573 -0.146 RESID 101 (M): N 118.999 118.999 119.330 -0.331 RESID 101 (M): HA 4.600 4.600 4.777 -0.177 RESID 101 (M): C 170.000 170.000 173.903 -3.903 RESID 101 (M): CA 51.785 51.785 54.302 -2.517 RESID 101 (M): CB 33.540 33.540 36.501 -2.961 RESID 101 (M): H 9.123 9.123 8.990 0.133 RESID 102 (D): N 122.054 122.054 122.037 0.017 RESID 102 (D): HA 5.491 5.491 5.249 0.242 RESID 102 (D): C 173.413 173.413 175.644 -2.231 RESID 102 (D): CA 50.320 50.320 53.895 -3.575 RESID 102 (D): CB 39.722 39.722 42.063 -2.341 RESID 102 (D): H 8.469 8.469 8.498 -0.029 RESID 103 (L): N 122.521 122.521 127.000 -4.479 RESID 103 (L): HA 5.046 5.046 4.847 0.199 RESID 103 (L): C 173.374 173.374 176.106 -2.732 RESID 103 (L): CA 50.607 50.607 53.844 -3.237 RESID 103 (L): CB 43.482 43.482 45.314 -1.832 RESID 103 (L): H 8.906 8.906 8.678 0.228 RESID 104 (T): N 118.388 118.388 120.596 -2.208 RESID 104 (T): HA 4.742 4.742 4.654 0.088 RESID 104 (T): C 169.447 169.447 173.328 -3.881 RESID 104 (T): CA 59.633 59.633 61.986 -2.353 RESID 104 (T): CB 67.582 67.582 70.122 -2.540 RESID 104 (T): H 8.252 8.252 8.709 -0.457 RESID 105 (I): N 125.507 125.507 126.618 -1.111 RESID 105 (I): HA 5.101 5.101 4.921 0.180 RESID 105 (I): C 172.181 172.181 174.998 -2.817 RESID 105 (I): CA 55.943 55.943 59.070 -3.127 RESID 105 (I): CB 37.062 37.062 39.686 -2.624 RESID 105 (I): H 8.899 8.899 8.440 0.459 RESID 106 (S): N 121.089 121.089 120.855 0.234 RESID 106 (S): HA 5.069 5.069 5.194 -0.125 RESID 106 (S): C 170.721 170.721 173.228 -2.507 RESID 106 (S): CA 52.959 52.959 56.825 -3.865 RESID 106 (S): CB 61.679 61.679 66.392 -4.713 RESID 106 (S): H 9.002 9.002 9.168 -0.166 RESID 107 (N): N 125.868 125.868 124.592 1.276 RESID 107 (N): HA 4.979 4.979 4.909 0.070 RESID 107 (N): C 172.989 172.989 175.564 -2.575 RESID 107 (N): CA 49.736 49.736 52.361 -2.625 RESID 107 (N): CB 36.444 36.444 38.483 -2.039 RESID 107 (N): H 8.925 8.925 9.261 -0.336 RESID 108 (E): N 125.394 125.394 125.478 -0.084 RESID 108 (E): HA 4.056 4.056 4.101 -0.045 RESID 108 (E): C 175.116 175.116 177.256 -2.140 RESID 108 (E): CA 55.648 55.648 58.625 -2.977 RESID 108 (E): CB 27.700 27.700 29.339 -1.639 RESID 108 (E): H 8.812 8.812 8.270 0.542 RESID 109 (L): N 118.962 118.962 117.728 1.234 RESID 109 (L): HA 4.237 4.237 4.304 -0.067 RESID 109 (L): C 176.749 176.749 178.511 -1.762 RESID 109 (L): CA 54.582 54.582 56.330 -1.748 RESID 109 (L): CB 37.973 37.973 42.602 -4.629 RESID 109 (L): H 8.451 8.451 7.903 0.548 RESID 110 (T): N 106.273 106.273 107.792 -1.519 RESID 110 (T): HA 4.347 4.347 4.467 -0.120 RESID 110 (T): C 173.847 173.847 175.981 -2.134 RESID 110 (T): CA 58.381 58.381 61.816 -3.434 RESID 110 (T): CB 67.866 67.866 70.542 -2.676 RESID 110 (T): H 7.277 7.277 7.586 -0.309 RESID 111 (G): N 111.840 111.840 110.480 1.360 RESID 111 (G): C 171.299 171.299 174.528 -3.229 RESID 111 (G): CA 42.965 42.965 45.175 -2.210 RESID 111 (G): H 8.277 8.277 8.241 0.036 RESID 112 (E): N 119.781 119.781 121.039 -1.258 RESID 112 (E): HA 4.164 4.164 4.343 -0.179 RESID 112 (E): C 171.995 171.995 175.629 -3.634 RESID 112 (E): CA 53.639 53.639 56.691 -3.052 RESID 112 (E): CB 29.521 29.521 30.602 -1.081 RESID 112 (E): H 7.529 7.529 7.849 -0.320 RESID 113 (I): N 122.444 122.444 123.955 -1.511 RESID 113 (I): HA 4.703 4.703 4.476 0.227 RESID 113 (I): C 172.266 172.266 175.951 -3.685 RESID 113 (I): CA 56.970 56.970 59.045 -2.075 RESID 113 (I): CB 37.026 37.026 36.972 0.054 RESID 113 (I): H 8.171 8.171 8.320 -0.149 RESID 114 (Y): N 128.112 128.112 127.350 0.762 RESID 114 (Y): HA 4.770 4.770 4.557 0.213 RESID 114 (Y): C 171.658 171.658 176.726 -5.068 RESID 114 (Y): CA 53.773 53.773 58.298 -4.525 RESID 114 (Y): CB 38.812 38.812 39.712 -0.900 RESID 114 (Y): H 9.437 9.437 8.866 0.571 RESID 115 (G): N 110.310 110.310 107.878 2.432 RESID 115 (G): C 168.928 168.928 172.516 -3.588 RESID 115 (G): CA 40.748 40.748 43.608 -2.860 RESID 115 (G): H 8.382 8.382 8.680 -0.298 RESID 116 (P): HA 4.636 4.636 4.641 -0.005 RESID 116 (P): C 173.928 173.928 176.337 -2.409 RESID 116 (P): CA 59.684 59.684 62.800 -3.116 RESID 116 (P): CB 31.606 31.606 31.676 -0.070 RESID 117 (I): N 123.634 123.634 121.344 2.290 RESID 117 (I): HA 4.341 4.341 4.540 -0.199 RESID 117 (I): C 171.195 171.195 174.972 -3.777 RESID 117 (I): CA 57.024 57.024 59.959 -2.935 RESID 117 (I): CB 37.275 37.275 39.346 -2.071 RESID 117 (I): H 9.534 9.534 8.710 0.824 RESID 118 (E): N 125.901 125.901 126.749 -0.848 RESID 118 (E): HA 5.016 5.016 4.488 0.528 RESID 118 (E): C 173.573 173.573 175.612 -2.039 RESID 118 (E): CA 52.809 52.809 55.324 -2.515 RESID 118 (E): CB 27.887 27.887 29.020 -1.133 RESID 118 (E): H 8.296 8.296 8.605 -0.309 RESID 119 (V): N 119.239 119.239 118.598 0.641 RESID 119 (V): HA 4.615 4.615 4.513 0.102 RESID 119 (V): C 172.108 172.108 174.611 -2.503 RESID 119 (V): CA 55.743 55.743 59.243 -3.500 RESID 119 (V): CB 32.959 32.959 35.951 -2.992 RESID 119 (V): H 8.979 8.979 8.626 0.353 RESID 120 (S): N 114.845 114.845 115.586 -0.741 RESID 120 (S): HA 4.383 4.383 5.339 -0.956 RESID 120 (S): C 173.572 173.572 176.341 -2.769 RESID 120 (S): CA 54.569 54.569 57.179 -2.611 RESID 120 (S): CB 61.278 61.278 65.819 -4.541 RESID 120 (S): H 8.171 8.171 8.457 -0.286 RESID 121 (E): N 124.493 124.493 121.978 2.515 RESID 121 (E): HA 4.033 4.033 4.034 -0.001 RESID 121 (E): C 171.865 171.865 176.504 -4.639 RESID 121 (E): CA 55.546 55.546 59.339 -3.793 RESID 121 (E): CB 26.688 26.688 29.695 -3.007 RESID 121 (E): H 8.474 8.474 8.914 -0.440 RESID 122 (D): N 114.875 114.875 115.645 -0.770 RESID 122 (D): HA 4.643 4.643 4.586 0.057 RESID 122 (D): C 172.956 172.956 176.006 -3.050 RESID 122 (D): CA 51.240 51.240 52.833 -1.593 RESID 122 (D): CB 38.661 38.661 39.968 -1.307 RESID 122 (D): H 7.755 7.755 8.183 -0.428 RESID 123 (M): N 122.256 122.256 121.078 1.178 RESID 123 (M): HA 3.990 3.990 4.394 -0.404 RESID 123 (M): C 172.097 172.097 175.040 -2.943 RESID 123 (M): CA 53.909 53.909 56.520 -2.611 RESID 123 (M): CB 31.724 31.724 34.056 -2.332 RESID 123 (M): H 7.401 7.401 7.544 -0.143 RESID 124 (A): N 127.989 127.989 127.367 0.622 RESID 124 (A): HA 4.185 4.185 4.579 -0.394 RESID 124 (A): C 177.582 177.582 178.296 -0.714 RESID 124 (A): CA 49.111 49.111 51.448 -2.337 RESID 124 (A): CB 16.897 16.897 20.074 -3.177 RESID 124 (A): H 8.852 8.852 8.198 0.654 RESID 125 (L): N 124.744 124.744 122.347 2.397 RESID 125 (L): HA 3.810 3.810 4.072 -0.262 RESID 125 (L): C 175.807 175.807 178.282 -2.475 RESID 125 (L): CA 55.705 55.705 58.342 -2.637 RESID 125 (L): CB 37.002 37.002 41.462 -4.460 RESID 125 (L): H 8.624 8.624 9.033 -0.409 RESID 126 (T): N 107.639 107.639 111.480 -3.841 RESID 126 (T): HA 3.747 3.747 4.074 -0.327 RESID 126 (T): C 174.479 174.479 176.510 -2.031 RESID 126 (T): CA 62.482 62.482 66.130 -3.648 RESID 126 (T): CB 65.431 65.431 67.920 -2.489 RESID 126 (T): H 7.704 7.704 8.295 -0.591 RESID 127 (D): N 121.897 121.897 123.061 -1.164 RESID 127 (D): HA 4.600 4.600 4.538 0.062 RESID 127 (D): C 175.970 175.970 177.985 -2.015 RESID 127 (D): CA 54.281 54.281 58.260 -3.979 RESID 127 (D): CB 37.779 37.779 40.476 -2.697 RESID 127 (D): H 7.020 7.020 7.922 -0.902 RESID 128 (L): N 125.095 125.095 122.191 2.904 RESID 128 (L): HA 4.093 4.093 4.012 0.081 RESID 128 (L): C 175.625 175.625 177.824 -2.199 RESID 128 (L): CA 55.275 55.275 57.862 -2.587 RESID 128 (L): CB 37.801 37.801 41.825 -4.024 RESID 128 (L): H 7.775 7.775 8.032 -0.257 RESID 129 (I): N 119.087 119.087 118.639 0.448 RESID 129 (I): HA 3.171 3.171 3.422 -0.251 RESID 129 (I): C 174.699 174.699 177.618 -2.919 RESID 129 (I): CA 61.600 61.600 65.346 -3.746 RESID 129 (I): CB 33.160 33.160 37.386 -4.226 RESID 129 (I): H 8.506 8.506 8.180 0.326 RESID 130 (A): N 121.150 121.150 122.578 -1.428 RESID 130 (A): HA 4.229 4.229 3.988 0.241 RESID 130 (A): C 178.076 178.076 179.487 -1.411 RESID 130 (A): CA 52.675 52.675 55.199 -2.524 RESID 130 (A): CB 15.091 15.091 18.358 -3.267 RESID 130 (A): H 7.414 7.414 7.924 -0.510 RESID 131 (L): N 122.122 122.122 119.659 2.463 RESID 131 (L): HA 4.133 4.133 4.085 0.048 RESID 131 (L): C 175.953 175.953 178.377 -2.424 RESID 131 (L): CA 55.738 55.738 57.547 -1.810 RESID 131 (L): CB 39.175 39.175 41.882 -2.707 RESID 131 (L): H 7.411 7.411 7.640 -0.229 RESID 132 (L): N 118.373 118.373 118.285 0.088 RESID 132 (L): HA 3.720 3.720 3.901 -0.181 RESID 132 (L): C 178.439 178.439 179.454 -1.015 RESID 132 (L): CA 54.750 54.750 57.509 -2.759 RESID 132 (L): CB 37.945 37.945 40.846 -2.901 RESID 132 (L): H 8.393 8.393 7.715 0.678 RESID 133 (Q): N 121.342 121.342 118.357 2.985 RESID 133 (Q): HA 4.671 4.671 4.432 0.239 RESID 133 (Q): C 174.767 174.767 178.382 -3.615 RESID 133 (Q): CA 55.942 55.942 58.958 -3.016 RESID 133 (Q): CB 26.894 26.894 28.269 -1.375 RESID 133 (Q): H 8.879 8.879 8.434 0.445 RESID 134 (A): N 121.096 121.096 121.113 -0.017 RESID 134 (A): HA 4.157 4.157 4.184 -0.027 RESID 134 (A): C 177.346 177.346 179.052 -1.706 RESID 134 (A): CA 52.093 52.093 54.163 -2.070 RESID 134 (A): CB 16.159 16.159 18.712 -2.553 RESID 134 (A): H 7.446 7.446 7.435 0.011 RESID 135 (D): N 114.176 114.176 118.776 -4.600 RESID 135 (D): HA 4.781 4.781 4.646 0.135 RESID 135 (D): C 175.627 175.627 177.903 -2.276 RESID 135 (D): CA 53.144 53.144 55.841 -2.697 RESID 135 (D): CB 40.130 40.130 41.776 -1.646 RESID 135 (D): H 8.422 8.422 8.460 -0.038 RESID 136 (C): N 114.632 114.632 117.257 -2.625 RESID 136 (C): HA 4.115 4.115 4.251 -0.136 RESID 136 (C): C 171.829 171.829 175.763 -3.934 RESID 136 (C): CA 54.206 54.206 59.507 -5.301 RESID 136 (C): CB 26.851 26.851 29.038 -2.187 RESID 136 (C): H 7.675 7.675 7.589 0.086 RESID 137 (G): N 106.852 106.852 107.912 -1.060 RESID 137 (G): C 171.901 171.901 174.200 -2.299 RESID 137 (G): CA 43.718 43.718 45.734 -2.016 RESID 137 (G): H 7.829 7.829 7.653 0.176 RESID 138 (F): N 120.603 120.603 121.107 -0.504 RESID 138 (F): HA 4.484 4.484 4.336 0.148 RESID 138 (F): C 171.363 171.363 174.310 -2.947 RESID 138 (F): CA 55.646 55.646 59.015 -3.369 RESID 138 (F): CB 38.335 38.335 40.068 -1.733 RESID 138 (F): H 7.339 7.339 7.869 -0.530 RESID 139 (D): N 133.493 133.493 127.985 5.508 RESID 139 (D): HA 4.649 4.649 4.823 -0.174 RESID 139 (D): C 173.524 173.524 175.260 -1.736 RESID 139 (D): CA 49.009 49.009 52.471 -3.462 RESID 139 (D): CB 39.445 39.445 42.776 -3.331 RESID 139 (D): H 10.624 10.624 7.759 2.865 RESID 140 (K): N 124.540 124.540 123.996 0.544 RESID 140 (K): HA 3.972 3.972 3.967 0.005 RESID 140 (K): C 174.182 174.182 176.541 -2.359 RESID 140 (K): CA 55.738 55.738 57.995 -2.257 RESID 140 (K): CB 29.829 29.829 31.843 -2.014 RESID 140 (K): H 8.858 8.858 8.529 0.329 RESID 141 (T): N 109.766 109.766 108.051 1.715 RESID 141 (T): HA 4.200 4.200 4.390 -0.190 RESID 141 (T): C 172.694 172.694 175.279 -2.585 RESID 141 (T): CA 60.690 60.690 63.108 -2.417 RESID 141 (T): CB 66.700 66.700 69.318 -2.618 RESID 141 (T): H 8.477 8.477 7.555 0.922 RESID 142 (K): N 118.834 118.834 119.739 -0.905 RESID 142 (K): HA 4.293 4.293 4.236 0.057 RESID 142 (K): C 173.009 173.009 175.701 -2.692 RESID 142 (K): CA 53.557 53.557 57.279 -3.722 RESID 142 (K): CB 33.173 33.173 34.570 -1.397 RESID 142 (K): H 7.078 7.078 7.495 -0.417 RESID 143 (H): N 121.743 121.743 116.920 4.823 RESID 143 (H): HA 5.411 5.411 5.226 0.185 RESID 143 (H): C 170.614 170.614 173.226 -2.612 RESID 143 (H): CA 51.177 51.177 55.306 -4.130 RESID 143 (H): CB 33.980 33.980 34.112 -0.132 RESID 143 (H): H 8.044 8.044 8.105 -0.061 RESID 144 (D): N 118.538 118.538 119.166 -0.628 RESID 144 (D): HA 5.194 5.194 5.419 -0.225 RESID 144 (D): C 171.326 171.326 174.389 -3.063 RESID 144 (D): CA 50.729 50.729 53.223 -2.494 RESID 144 (D): CB 44.169 44.169 45.297 -1.128 RESID 144 (D): H 9.037 9.037 9.121 -0.084 RESID 145 (L): N 123.222 123.222 122.771 0.451 RESID 145 (L): HA 5.195 5.195 5.088 0.107 RESID 145 (L): C 172.097 172.097 175.104 -3.007 RESID 145 (L): CA 50.489 50.489 54.174 -3.685 RESID 145 (L): CB 42.073 42.073 44.411 -2.338 RESID 145 (L): H 9.211 9.211 9.044 0.167 RESID 146 (Y): N 124.523 124.523 123.778 0.745 RESID 146 (Y): HA 5.125 5.125 5.624 -0.499 RESID 146 (Y): C 172.960 172.960 174.676 -1.716 RESID 146 (Y): CA 54.224 54.224 56.211 -1.987 RESID 146 (Y): CB 39.521 39.521 41.595 -2.074 RESID 146 (Y): H 9.729 9.729 9.340 0.389 RESID 147 (Y): N 120.278 120.278 123.951 -3.673 RESID 147 (Y): HA 4.981 4.981 4.919 0.062 RESID 147 (Y): C 172.603 172.603 174.802 -2.199 RESID 147 (Y): CA 53.023 53.023 56.542 -3.519 RESID 147 (Y): CB 37.861 37.861 42.487 -4.627 RESID 147 (Y): H 8.847 8.847 9.136 -0.289 RESID 148 (N): N 127.571 127.571 127.217 0.354 RESID 148 (N): HA 3.931 3.931 4.056 -0.125 RESID 148 (N): C 171.666 171.666 174.923 -3.257 RESID 148 (N): CA 52.146 52.146 53.528 -1.381 RESID 148 (N): CB 33.744 33.744 37.519 -3.775 RESID 148 (N): H 9.240 9.240 9.223 0.017 RESID 149 (M): N 114.800 114.800 110.718 4.082 RESID 149 (M): HA 4.332 4.332 4.182 0.150 RESID 149 (M): C 172.569 172.569 175.053 -2.484 RESID 149 (M): CA 53.375 53.375 57.030 -3.655 RESID 149 (M): CB 29.579 29.579 31.371 -1.792 RESID 149 (M): H 8.435 8.435 8.274 0.161 RESID 150 (D): N 120.771 120.771 119.652 1.119 RESID 150 (D): HA 4.901 4.901 5.025 -0.124 RESID 150 (D): C 171.523 171.523 174.205 -2.682 RESID 150 (D): CA 50.774 50.774 52.707 -1.933 RESID 150 (D): CB 40.618 40.618 44.517 -3.899 RESID 150 (D): H 8.049 8.049 7.789 0.260 RESID 151 (I): N 122.426 122.426 120.725 1.701 RESID 151 (I): HA 3.432 3.432 3.891 -0.459 RESID 151 (I): C 173.911 173.911 175.744 -1.833 RESID 151 (I): CA 58.923 58.923 60.737 -1.814 RESID 151 (I): CB 36.323 36.323 38.370 -2.047 RESID 151 (I): H 8.167 8.167 8.173 -0.006 RESID 152 (L): N 130.060 130.060 129.384 0.676 RESID 152 (L): HA 4.347 4.347 4.280 0.067 RESID 152 (L): C 171.941 171.941 175.814 -3.873 RESID 152 (L): CA 50.434 50.434 54.098 -3.664 RESID 152 (L): CB 39.131 39.131 42.114 -2.983 RESID 152 (L): H 8.879 8.879 8.576 0.303 RESID 153 (D): N 123.724 123.724 123.414 0.310 RESID 153 (D): HA 4.401 4.401 4.594 -0.193 RESID 153 (D): C 173.776 173.776 177.768 -3.992 RESID 153 (D): CA 51.498 51.498 53.961 -2.463 RESID 153 (D): CB 39.232 39.232 42.376 -3.144 RESID 153 (D): H 8.263 8.263 8.456 -0.193 RESID 154 (S): N 118.520 118.520 121.737 -3.217 RESID 154 (S): HA 3.946 3.946 4.327 -0.381 RESID 154 (S): C 171.147 171.147 174.584 -3.437 RESID 154 (S): CA 57.414 57.414 60.152 -2.738 RESID 154 (S): CB 60.625 60.625 63.094 -2.469 RESID 154 (S): H 8.148 8.148 8.773 -0.625 RESID 155 (N): N 117.858 117.858 118.699 -0.841 RESID 155 (N): HA 4.669 4.669 4.797 -0.128 RESID 155 (N): C 173.214 173.214 174.799 -1.585 RESID 155 (N): CA 50.617 50.617 52.518 -1.901 RESID 155 (N): CB 36.386 36.386 39.813 -3.427 RESID 155 (N): H 8.447 8.447 8.169 0.278 RESID 156 (R): N 120.412 120.412 121.317 -0.905 RESID 156 (R): HA 4.275 4.275 4.306 -0.031 RESID 156 (R): C 173.254 173.254 176.471 -3.217 RESID 156 (R): CA 54.165 54.165 57.025 -2.860 RESID 156 (R): CB 28.513 28.513 29.924 -1.411 RESID 156 (R): H 7.573 7.573 7.350 0.223 RESID 157 (T): N 111.331 111.331 119.157 -7.826 RESID 157 (T): HA 4.299 4.299 4.421 -0.122 RESID 157 (T): C 171.802 171.802 174.476 -2.674 RESID 157 (T): CA 58.545 58.545 62.054 -3.509 RESID 157 (T): CB 66.406 66.406 68.491 -2.085 RESID 157 (T): H 8.074 8.074 8.575 -0.501 RESID 158 (Q): N 121.132 121.132 120.317 0.815 RESID 158 (Q): HA 4.300 4.300 4.411 -0.111 RESID 158 (Q): C 171.791 171.791 175.627 -3.836 RESID 158 (Q): CA 54.040 54.040 55.728 -1.688 RESID 158 (Q): CB 28.518 28.518 30.579 -2.061 RESID 158 (Q): H 7.212 7.212 7.281 -0.069 RESID 159 (S): N 116.035 116.035 114.996 1.039 RESID 159 (S): HA 4.914 4.914 4.938 -0.024 RESID 159 (S): C 172.686 172.686 176.247 -3.561 RESID 159 (S): CA 53.828 53.828 57.631 -3.803 RESID 159 (S): CB 63.291 63.291 64.588 -1.297 RESID 159 (S): H 8.675 8.675 9.007 -0.332 RESID 160 (L): N 117.232 117.232 123.663 -6.431 RESID 160 (L): HA 3.750 3.750 3.872 -0.122 RESID 160 (L): C 176.536 176.536 178.354 -1.818 RESID 160 (L): CA 55.384 55.384 58.185 -2.801 RESID 160 (L): CB 36.695 36.695 41.261 -4.566 RESID 160 (L): H 8.165 8.165 8.829 -0.664 RESID 161 (K): N 117.371 117.371 119.797 -2.426 RESID 161 (K): HA 3.996 3.996 3.928 0.068 RESID 161 (K): C 177.885 177.885 178.544 -0.659 RESID 161 (K): CA 56.215 56.215 59.458 -3.243 RESID 161 (K): CB 30.046 30.046 32.312 -2.266 RESID 161 (K): H 8.279 8.279 8.368 -0.089 RESID 162 (E): N 121.556 121.556 118.806 2.750 RESID 162 (E): HA 3.888 3.888 4.092 -0.204 RESID 162 (E): C 175.783 175.783 178.285 -2.502 RESID 162 (E): CA 56.189 56.189 58.578 -2.389 RESID 162 (E): CB 27.097 27.097 29.419 -2.322 RESID 162 (E): H 7.785 7.785 7.640 0.145 RESID 163 (L): N 118.309 118.309 116.175 2.134 RESID 163 (L): HA 4.077 4.077 4.353 -0.276 RESID 163 (L): C 174.035 174.035 177.347 -3.312 RESID 163 (L): CA 52.855 52.855 54.956 -2.101 RESID 163 (L): CB 39.739 39.739 41.975 -2.236 RESID 163 (L): H 7.761 7.761 7.260 0.501 RESID 164 (G): N 105.113 105.113 106.437 -1.324 RESID 164 (G): C 171.419 171.419 174.826 -3.407 RESID 164 (G): CA 42.400 42.400 45.245 -2.845 RESID 164 (G): H 7.541 7.541 7.406 0.135 RESID 165 (L): N 119.694 119.694 121.557 -1.863 RESID 165 (L): HA 4.099 4.099 4.628 -0.529 RESID 165 (L): C 173.046 173.046 176.518 -3.472 RESID 165 (L): CA 53.143 53.143 55.345 -2.202 RESID 165 (L): CB 39.851 39.851 42.791 -2.940 RESID 165 (L): H 7.092 7.092 7.420 -0.328 RESID 166 (K): N 120.238 120.238 119.616 0.622 RESID 166 (K): HA 4.479 4.479 4.743 -0.264 RESID 166 (K): C 172.130 172.130 176.669 -4.539 RESID 166 (K): CA 51.673 51.673 54.636 -2.963 RESID 166 (K): CB 32.767 32.767 35.277 -2.510 RESID 166 (K): H 8.762 8.762 9.165 -0.403 RESID 167 (T): N 112.584 112.584 114.287 -1.703 RESID 167 (T): HA 4.099 4.099 4.329 -0.230 RESID 167 (T): C 171.075 171.075 174.477 -3.402 RESID 167 (T): CA 61.596 61.596 64.240 -2.644 RESID 167 (T): CB 66.846 66.846 68.085 -1.239 RESID 167 (T): H 8.193 8.193 8.522 -0.329 RESID 168 (D): N 120.502 120.502 119.259 1.243 RESID 168 (D): HA 4.449 4.449 4.784 -0.335 RESID 168 (D): C 172.811 172.811 174.794 -1.983 RESID 168 (D): CA 53.643 53.643 53.203 0.440 RESID 168 (D): CB 36.760 36.760 41.925 -5.165 RESID 168 (D): H 8.875 8.875 8.099 0.776 RESID 169 (D): N 121.364 121.364 120.719 0.645 RESID 169 (D): HA 4.816 4.816 4.965 -0.149 RESID 169 (D): C 171.282 171.282 174.670 -3.388 RESID 169 (D): CA 52.436 52.436 54.064 -1.628 RESID 169 (D): CB 40.506 40.506 42.967 -2.461 RESID 169 (D): H 7.871 7.871 7.818 0.053 RESID 170 (L): N 121.018 121.018 123.059 -2.041 RESID 170 (L): HA 5.205 5.205 5.326 -0.121 RESID 170 (L): C 173.496 173.496 174.933 -1.437 RESID 170 (L): CA 50.766 50.766 54.150 -3.384 RESID 170 (L): CB 42.906 42.906 44.499 -1.593 RESID 170 (L): H 8.097 8.097 8.483 -0.386 RESID 171 (L): N 124.862 124.862 124.974 -0.112 RESID 171 (L): HA 5.173 5.173 5.050 0.123 RESID 171 (L): C 172.309 172.309 175.293 -2.984 RESID 171 (L): CA 50.683 50.683 53.667 -2.984 RESID 171 (L): CB 42.003 42.003 45.717 -3.714 RESID 171 (L): H 8.832 8.832 8.991 -0.159 RESID 172 (L): N 120.993 120.993 120.370 0.623 RESID 172 (L): HA 5.442 5.442 5.452 -0.010 RESID 172 (L): C 173.470 173.470 176.101 -2.631 RESID 172 (L): CA 50.643 50.643 53.276 -2.633 RESID 172 (L): CB 42.887 42.887 45.078 -2.191 RESID 172 (L): H 8.749 8.749 8.875 -0.126 RESID 173 (I): N 122.853 122.853 121.467 1.386 RESID 173 (I): HA 4.767 4.767 4.946 -0.179 RESID 173 (I): C 172.167 172.167 175.034 -2.867 RESID 173 (I): CA 58.772 58.772 59.224 -0.452 RESID 173 (I): CB 37.255 37.255 37.458 -0.203 RESID 173 (I): H 8.995 8.995 8.592 0.403 RESID 174 (R): N 123.857 123.857 128.424 -4.567 RESID 174 (R): HA 4.677 4.677 4.714 -0.037 RESID 174 (R): C 172.976 172.976 175.232 -2.256 RESID 174 (R): CA 51.432 51.432 53.310 -1.879 RESID 174 (R): CB 32.071 32.071 34.400 -2.329 RESID 174 (R): H 8.719 8.719 9.203 -0.484 RESID 175 (G): N 107.316 107.316 110.089 -2.773 RESID 175 (G): C 171.907 171.907 174.122 -2.215 RESID 175 (G): CA 42.856 42.856 44.532 -1.676 RESID 175 (G): H 8.819 8.819 8.556 0.263 RESID 176 (K): N 123.236 123.236 125.324 -2.088 RESID 176 (K): HA 4.186 4.186 4.333 -0.147 RESID 176 (K): C 174.264 174.264 177.289 -3.025 RESID 176 (K): CA 54.457 54.457 57.695 -3.238 RESID 176 (K): CB 30.881 30.881 33.413 -2.532 RESID 176 (K): H 7.892 7.892 8.546 -0.654 RESID 177 (I): N 123.107 123.107 120.898 2.209 RESID 177 (I): HA 4.125 4.125 4.153 -0.028 RESID 177 (I): C 173.624 173.624 175.221 -1.597 RESID 177 (I): CA 58.457 58.457 61.205 -2.748 RESID 177 (I): CB 35.974 35.974 38.280 -2.306 RESID 177 (I): H 8.336 8.336 7.470 0.866 RESID 178 (S): N 119.794 119.794 123.397 -3.603 RESID 178 (S): HA 4.412 4.412 4.678 -0.266 RESID 178 (S): C 171.390 171.390 174.526 -3.136 RESID 178 (S): CA 55.133 55.133 57.807 -2.674 RESID 178 (S): CB 61.209 61.209 63.818 -2.609 RESID 178 (S): H 8.321 8.321 8.686 -0.365 RESID 179 (N): N 121.785 121.785 123.878 -2.093 RESID 179 (N): HA 4.739 4.739 5.008 -0.269 RESID 179 (N): C 171.591 171.591 174.797 -3.206 RESID 179 (N): CA 50.627 50.627 53.110 -2.483 RESID 179 (N): CB 36.475 36.475 38.625 -2.150 RESID 179 (N): H 8.434 8.434 8.984 -0.550 N HA C CA CB H RESID 97 (E): 1.216 0.103 -1.142 -2.755 -2.878 -0.152 RESID 98 (G): 0.776 ----- -2.571 -2.557 ----- -0.187 RESID 99 (R): -0.753 -0.031 -1.854 -2.706 -3.672 -0.530 RESID 100 (H): 0.523 0.188 -4.788 -4.413 -2.237 -0.146 RESID 101 (M): -0.331 -0.177 -3.903 -2.517 -2.961 0.133 RESID 102 (D): 0.017 0.242 -2.231 -3.575 -2.341 -0.029 RESID 103 (L): -4.479 0.199 -2.732 -3.237 -1.832 0.228 RESID 104 (T): -2.208 0.088 -3.881 -2.353 -2.540 -0.457 RESID 105 (I): -1.111 0.180 -2.817 -3.127 -2.624 0.459 RESID 106 (S): 0.234 -0.125 -2.507 -3.865 -4.713 -0.166 RESID 107 (N): 1.276 0.070 -2.575 -2.625 -2.039 -0.336 RESID 108 (E): -0.084 -0.045 -2.140 -2.977 -1.639 0.542 RESID 109 (L): 1.234 -0.067 -1.762 -1.748 -4.629 0.548 RESID 110 (T): -1.519 -0.120 -2.134 -3.434 -2.676 -0.309 RESID 111 (G): 1.360 ----- -3.229 -2.210 ----- 0.036 RESID 112 (E): -1.258 -0.179 -3.634 -3.052 -1.081 -0.320 RESID 113 (I): -1.511 0.227 -3.685 -2.075 0.054 -0.149 RESID 114 (Y): 0.762 0.213 -5.068 -4.525 -0.900 0.571 RESID 115 (G): 2.432 ----- -3.588 -2.860 ----- -0.298 RESID 116 (P): ----- -0.005 -2.409 -3.116 -0.070 ----- RESID 117 (I): 2.290 -0.199 -3.777 -2.935 -2.071 0.824 RESID 118 (E): -0.848 0.528 -2.039 -2.515 -1.133 -0.309 RESID 119 (V): 0.641 0.102 -2.503 -3.500 -2.992 0.353 RESID 120 (S): -0.741 -0.956 -2.769 -2.611 -4.541 -0.286 RESID 121 (E): 2.515 -0.001 -4.639 -3.793 -3.007 -0.440 RESID 122 (D): -0.770 0.057 -3.050 -1.593 -1.307 -0.428 RESID 123 (M): 1.178 -0.404 -2.943 -2.611 -2.332 -0.143 RESID 124 (A): 0.622 -0.394 -0.714 -2.337 -3.177 0.654 RESID 125 (L): 2.397 -0.262 -2.475 -2.637 -4.460 -0.409 RESID 126 (T): -3.841 -0.327 -2.031 -3.648 -2.489 -0.591 RESID 127 (D): -1.164 0.062 -2.015 -3.979 -2.697 -0.902 RESID 128 (L): 2.904 0.081 -2.199 -2.587 -4.024 -0.257 RESID 129 (I): 0.448 -0.251 -2.919 -3.746 -4.226 0.326 RESID 130 (A): -1.428 0.241 -1.411 -2.524 -3.267 -0.510 RESID 131 (L): 2.463 0.048 -2.424 -1.810 -2.707 -0.229 RESID 132 (L): 0.088 -0.181 -1.015 -2.759 -2.901 0.678 RESID 133 (Q): 2.985 0.239 -3.615 -3.016 -1.375 0.445 RESID 134 (A): -0.017 -0.027 -1.706 -2.070 -2.553 0.011 RESID 135 (D): -4.600 0.135 -2.276 -2.697 -1.646 -0.038 RESID 136 (C): -2.625 -0.136 -3.934 -5.301 -2.187 0.086 RESID 137 (G): -1.060 ----- -2.299 -2.016 ----- 0.176 RESID 138 (F): -0.504 0.148 -2.947 -3.369 -1.733 -0.530 RESID 139 (D): 5.508 -0.174 -1.736 -3.462 -3.331 2.865 RESID 140 (K): 0.544 0.005 -2.359 -2.257 -2.014 0.329 RESID 141 (T): 1.715 -0.190 -2.585 -2.417 -2.618 0.922 RESID 142 (K): -0.905 0.057 -2.692 -3.722 -1.397 -0.417 RESID 143 (H): 4.823 0.185 -2.612 -4.130 -0.132 -0.061 RESID 144 (D): -0.628 -0.225 -3.063 -2.494 -1.128 -0.084 RESID 145 (L): 0.451 0.107 -3.007 -3.685 -2.338 0.167 RESID 146 (Y): 0.745 -0.499 -1.716 -1.987 -2.074 0.389 RESID 147 (Y): -3.673 0.062 -2.199 -3.519 -4.627 -0.289 RESID 148 (N): 0.354 -0.125 -3.257 -1.381 -3.775 0.017 RESID 149 (M): 4.082 0.150 -2.484 -3.655 -1.792 0.161 RESID 150 (D): 1.119 -0.124 -2.682 -1.933 -3.899 0.260 RESID 151 (I): 1.701 -0.459 -1.833 -1.814 -2.047 -0.006 RESID 152 (L): 0.676 0.067 -3.873 -3.664 -2.983 0.303 RESID 153 (D): 0.310 -0.193 -3.992 -2.463 -3.144 -0.193 RESID 154 (S): -3.217 -0.381 -3.437 -2.738 -2.469 -0.625 RESID 155 (N): -0.841 -0.128 -1.585 -1.901 -3.427 0.278 RESID 156 (R): -0.905 -0.031 -3.217 -2.860 -1.411 0.223 RESID 157 (T): -7.826 -0.122 -2.674 -3.509 -2.085 -0.501 RESID 158 (Q): 0.815 -0.111 -3.836 -1.688 -2.061 -0.069 RESID 159 (S): 1.039 -0.024 -3.561 -3.803 -1.297 -0.332 RESID 160 (L): -6.431 -0.122 -1.818 -2.801 -4.566 -0.664 RESID 161 (K): -2.426 0.068 -0.659 -3.243 -2.266 -0.089 RESID 162 (E): 2.750 -0.204 -2.502 -2.389 -2.322 0.145 RESID 163 (L): 2.134 -0.276 -3.312 -2.101 -2.236 0.501 RESID 164 (G): -1.324 ----- -3.407 -2.845 ----- 0.135 RESID 165 (L): -1.863 -0.529 -3.472 -2.202 -2.940 -0.328 RESID 166 (K): 0.622 -0.264 -4.539 -2.963 -2.510 -0.403 RESID 167 (T): -1.703 -0.230 -3.402 -2.644 -1.239 -0.329 RESID 168 (D): 1.243 -0.335 -1.983 0.440 -5.165 0.776 RESID 169 (D): 0.645 -0.149 -3.388 -1.628 -2.461 0.053 RESID 170 (L): -2.041 -0.121 -1.437 -3.384 -1.593 -0.386 RESID 171 (L): -0.112 0.123 -2.984 -2.984 -3.714 -0.159 RESID 172 (L): 0.623 -0.010 -2.631 -2.633 -2.191 -0.126 RESID 173 (I): 1.386 -0.179 -2.867 -0.452 -0.203 0.403 RESID 174 (R): -4.567 -0.037 -2.256 -1.879 -2.329 -0.484 RESID 175 (G): -2.773 ----- -2.215 -1.676 ----- 0.263 RESID 176 (K): -2.088 -0.147 -3.025 -3.238 -2.532 -0.654 RESID 177 (I): 2.209 -0.028 -1.597 -2.748 -2.306 0.866 RESID 178 (S): -3.603 -0.266 -3.136 -2.674 -2.609 -0.365 RESID 179 (N): -2.093 -0.269 -3.206 -2.483 -2.150 -0.550 DATA CS_STAT_INFO N RMS: 2.307 ppm Count: 83 Average Difference: 0.175 +/- 2.314 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 90 Average Difference: 0.069 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 2.861 ppm Count: 84 Average Difference: 2.719 +/- 0.896 ppm DATA CS_STAT_INFO CA RMS: 2.902 ppm Count: 84 Average Difference: 2.772 +/- 0.865 ppm DATA CS_STAT_INFO CB RMS: 2.713 ppm Count: 78 Average Difference: 2.477 +/- 1.113 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 83 Average Difference: 0.007 +/- 0.515 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 121.188 2.181 RESID 96 (I): HA 4.028 4.028 3.896 0.132 RESID 96 (I): C 173.090 173.090 175.145 -2.055 RESID 96 (I): CA 58.179 58.179 61.804 -3.625 RESID 96 (I): CB 35.986 35.986 35.516 0.470 RESID 96 (I): H 7.966 7.966 8.341 -0.375 RESID 97 (E): N 125.407 125.407 121.000 4.407 RESID 97 (E): HA 4.223 4.223 4.339 -0.116 RESID 97 (E): C 173.962 173.962 178.149 -4.187 RESID 97 (E): CA 53.771 53.771 56.316 -2.545 RESID 97 (E): CB 27.694 27.694 30.202 -2.508 RESID 97 (E): H 8.445 8.445 7.991 0.454 RESID 98 (G): N 110.529 110.529 111.165 -0.636 RESID 98 (G): C 171.069 171.069 174.833 -3.764 RESID 98 (G): CA 42.322 42.322 46.210 -3.888 RESID 98 (G): H 8.333 8.333 8.817 -0.484 RESID 99 (R): N 120.647 120.647 120.719 -0.072 RESID 99 (R): HA 4.193 4.193 4.197 -0.004 RESID 99 (R): C 173.490 173.490 175.456 -1.966 RESID 99 (R): CA 53.749 53.749 57.868 -4.119 RESID 99 (R): CB 27.949 27.949 31.120 -3.171 RESID 99 (R): H 8.388 8.388 7.677 0.711 RESID 100 (H): N 120.797 120.797 114.979 5.818 RESID 100 (H): HA 5.215 5.215 5.557 -0.342 RESID 100 (H): C 170.919 170.919 173.843 -2.924 RESID 100 (H): CA 51.853 51.853 53.570 -1.717 RESID 100 (H): CB 28.876 28.876 33.650 -4.774 RESID 100 (H): H 8.427 8.427 7.861 0.566 RESID 101 (M): N 118.999 118.999 118.710 0.289 RESID 101 (M): HA 4.600 4.600 4.853 -0.253 RESID 101 (M): C 170.000 170.000 173.974 -3.974 RESID 101 (M): CA 51.785 51.785 54.055 -2.270 RESID 101 (M): CB 33.540 33.540 35.926 -2.386 RESID 101 (M): H 9.123 9.123 9.253 -0.130 RESID 102 (D): N 122.054 122.054 122.526 -0.472 RESID 102 (D): HA 5.491 5.491 5.238 0.253 RESID 102 (D): C 173.413 173.413 175.837 -2.424 RESID 102 (D): CA 50.320 50.320 53.405 -3.085 RESID 102 (D): CB 39.722 39.722 41.683 -1.961 RESID 102 (D): H 8.469 8.469 8.526 -0.057 RESID 103 (L): N 122.521 122.521 126.236 -3.715 RESID 103 (L): HA 5.046 5.046 4.570 0.476 RESID 103 (L): C 173.374 173.374 176.464 -3.090 RESID 103 (L): CA 50.607 50.607 53.847 -3.240 RESID 103 (L): CB 43.482 43.482 43.631 -0.149 RESID 103 (L): H 8.906 8.906 8.817 0.089 RESID 104 (T): N 118.388 118.388 121.728 -3.340 RESID 104 (T): HA 4.742 4.742 4.630 0.112 RESID 104 (T): C 169.447 169.447 173.412 -3.965 RESID 104 (T): CA 59.633 59.633 62.494 -2.861 RESID 104 (T): CB 67.582 67.582 69.786 -2.204 RESID 104 (T): H 8.252 8.252 8.187 0.065 RESID 105 (I): N 125.507 125.507 126.139 -0.632 RESID 105 (I): HA 5.101 5.101 4.935 0.166 RESID 105 (I): C 172.181 172.181 174.867 -2.686 RESID 105 (I): CA 55.943 55.943 58.687 -2.744 RESID 105 (I): CB 37.062 37.062 39.446 -2.384 RESID 105 (I): H 8.899 8.899 8.323 0.576 RESID 106 (S): N 121.089 121.089 120.214 0.875 RESID 106 (S): HA 5.069 5.069 5.135 -0.066 RESID 106 (S): C 170.721 170.721 172.818 -2.097 RESID 106 (S): CA 52.959 52.959 56.780 -3.821 RESID 106 (S): CB 61.679 61.679 65.808 -4.129 RESID 106 (S): H 9.002 9.002 9.159 -0.157 RESID 107 (N): N 125.868 125.868 126.240 -0.372 RESID 107 (N): HA 4.979 4.979 4.880 0.099 RESID 107 (N): C 172.989 172.989 175.633 -2.644 RESID 107 (N): CA 49.736 49.736 52.980 -3.244 RESID 107 (N): CB 36.444 36.444 39.403 -2.958 RESID 107 (N): H 8.925 8.925 9.067 -0.142 RESID 108 (E): N 125.394 125.394 126.759 -1.365 RESID 108 (E): HA 4.056 4.056 4.235 -0.179 RESID 108 (E): C 175.116 175.116 177.271 -2.155 RESID 108 (E): CA 55.648 55.648 58.256 -2.608 RESID 108 (E): CB 27.700 27.700 29.558 -1.858 RESID 108 (E): H 8.812 8.812 8.516 0.296 RESID 109 (L): N 118.962 118.962 119.620 -0.658 RESID 109 (L): HA 4.237 4.237 4.253 -0.016 RESID 109 (L): C 176.749 176.749 178.319 -1.570 RESID 109 (L): CA 54.582 54.582 56.951 -2.369 RESID 109 (L): CB 37.973 37.973 42.726 -4.753 RESID 109 (L): H 8.451 8.451 7.828 0.623 RESID 110 (T): N 106.273 106.273 107.258 -0.985 RESID 110 (T): HA 4.347 4.347 4.489 -0.142 RESID 110 (T): C 173.847 173.847 175.932 -2.085 RESID 110 (T): CA 58.381 58.381 61.812 -3.431 RESID 110 (T): CB 67.866 67.866 70.623 -2.757 RESID 110 (T): H 7.277 7.277 7.617 -0.340 RESID 111 (G): N 111.840 111.840 111.222 0.618 RESID 111 (G): C 171.299 171.299 174.834 -3.535 RESID 111 (G): CA 42.965 42.965 45.141 -2.176 RESID 111 (G): H 8.277 8.277 8.331 -0.054 RESID 112 (E): N 119.781 119.781 120.970 -1.189 RESID 112 (E): HA 4.164 4.164 4.479 -0.315 RESID 112 (E): C 171.995 171.995 175.772 -3.777 RESID 112 (E): CA 53.639 53.639 56.220 -2.581 RESID 112 (E): CB 29.521 29.521 30.664 -1.143 RESID 112 (E): H 7.529 7.529 7.944 -0.415 RESID 113 (I): N 122.444 122.444 121.603 0.841 RESID 113 (I): HA 4.703 4.703 4.418 0.285 RESID 113 (I): C 172.266 172.266 175.963 -3.697 RESID 113 (I): CA 56.970 56.970 59.206 -2.236 RESID 113 (I): CB 37.026 37.026 37.820 -0.794 RESID 113 (I): H 8.171 8.171 8.321 -0.150 RESID 114 (Y): N 128.112 128.112 126.563 1.549 RESID 114 (Y): HA 4.770 4.770 4.738 0.032 RESID 114 (Y): C 171.658 171.658 176.680 -5.022 RESID 114 (Y): CA 53.773 53.773 57.231 -3.458 RESID 114 (Y): CB 38.812 38.812 40.517 -1.705 RESID 114 (Y): H 9.437 9.437 9.146 0.291 RESID 115 (G): N 110.310 110.310 108.502 1.808 RESID 115 (G): C 168.928 168.928 172.361 -3.433 RESID 115 (G): CA 40.748 40.748 44.053 -3.305 RESID 115 (G): H 8.382 8.382 8.691 -0.309 RESID 116 (P): HA 4.636 4.636 4.473 0.163 RESID 116 (P): C 173.928 173.928 176.272 -2.344 RESID 116 (P): CA 59.684 59.684 62.961 -3.277 RESID 116 (P): CB 31.606 31.606 31.728 -0.122 RESID 117 (I): N 123.634 123.634 121.590 2.044 RESID 117 (I): HA 4.341 4.341 4.543 -0.203 RESID 117 (I): C 171.195 171.195 175.060 -3.865 RESID 117 (I): CA 57.024 57.024 59.910 -2.886 RESID 117 (I): CB 37.275 37.275 39.743 -2.468 RESID 117 (I): H 9.534 9.534 8.604 0.930 RESID 118 (E): N 125.901 125.901 127.059 -1.158 RESID 118 (E): HA 5.016 5.016 4.881 0.135 RESID 118 (E): C 173.573 173.573 175.630 -2.057 RESID 118 (E): CA 52.809 52.809 55.166 -2.357 RESID 118 (E): CB 27.887 27.887 29.217 -1.330 RESID 118 (E): H 8.296 8.296 8.607 -0.311 RESID 119 (V): N 119.239 119.239 117.620 1.619 RESID 119 (V): HA 4.615 4.615 4.251 0.364 RESID 119 (V): C 172.108 172.108 174.075 -1.967 RESID 119 (V): CA 55.743 55.743 58.940 -3.197 RESID 119 (V): CB 32.959 32.959 35.399 -2.440 RESID 119 (V): H 8.979 8.979 8.724 0.255 RESID 120 (S): N 114.845 114.845 114.667 0.178 RESID 120 (S): HA 4.383 4.383 5.109 -0.726 RESID 120 (S): C 173.572 173.572 175.725 -2.153 RESID 120 (S): CA 54.569 54.569 55.907 -1.338 RESID 120 (S): CB 61.278 61.278 65.245 -3.967 RESID 120 (S): H 8.171 8.171 8.503 -0.332 RESID 121 (E): N 124.493 124.493 124.715 -0.222 RESID 121 (E): HA 4.033 4.033 4.076 -0.043 RESID 121 (E): C 171.865 171.865 176.273 -4.408 RESID 121 (E): CA 55.546 55.546 58.806 -3.260 RESID 121 (E): CB 26.688 26.688 29.502 -2.814 RESID 121 (E): H 8.474 8.474 8.973 -0.499 RESID 122 (D): N 114.875 114.875 118.678 -3.803 RESID 122 (D): HA 4.643 4.643 4.669 -0.026 RESID 122 (D): C 172.956 172.956 175.596 -2.640 RESID 122 (D): CA 51.240 51.240 53.721 -2.481 RESID 122 (D): CB 38.661 38.661 40.552 -1.891 RESID 122 (D): H 7.755 7.755 8.027 -0.272 RESID 123 (M): N 122.256 122.256 120.757 1.499 RESID 123 (M): HA 3.990 3.990 4.323 -0.333 RESID 123 (M): C 172.097 172.097 174.517 -2.420 RESID 123 (M): CA 53.909 53.909 56.403 -2.494 RESID 123 (M): CB 31.724 31.724 34.035 -2.311 RESID 123 (M): H 7.401 7.401 7.360 0.041 RESID 124 (A): N 127.989 127.989 126.408 1.581 RESID 124 (A): HA 4.185 4.185 4.653 -0.468 RESID 124 (A): C 177.582 177.582 177.744 -0.162 RESID 124 (A): CA 49.111 49.111 51.074 -1.963 RESID 124 (A): CB 16.897 16.897 20.275 -3.378 RESID 124 (A): H 8.852 8.852 8.464 0.388 RESID 125 (L): N 124.744 124.744 121.819 2.925 RESID 125 (L): HA 3.810 3.810 4.056 -0.246 RESID 125 (L): C 175.807 175.807 178.345 -2.538 RESID 125 (L): CA 55.705 55.705 58.347 -2.642 RESID 125 (L): CB 37.002 37.002 42.000 -4.998 RESID 125 (L): H 8.624 8.624 9.035 -0.411 RESID 126 (T): N 107.639 107.639 110.471 -2.832 RESID 126 (T): HA 3.747 3.747 4.024 -0.277 RESID 126 (T): C 174.479 174.479 176.198 -1.719 RESID 126 (T): CA 62.482 62.482 66.066 -3.584 RESID 126 (T): CB 65.431 65.431 67.752 -2.321 RESID 126 (T): H 7.704 7.704 8.569 -0.865 RESID 127 (D): N 121.897 121.897 123.067 -1.170 RESID 127 (D): HA 4.600 4.600 4.555 0.045 RESID 127 (D): C 175.970 175.970 178.265 -2.295 RESID 127 (D): CA 54.281 54.281 56.797 -2.516 RESID 127 (D): CB 37.779 37.779 40.012 -2.233 RESID 127 (D): H 7.020 7.020 7.389 -0.369 RESID 128 (L): N 125.095 125.095 122.542 2.553 RESID 128 (L): HA 4.093 4.093 4.054 0.039 RESID 128 (L): C 175.625 175.625 178.226 -2.601 RESID 128 (L): CA 55.275 55.275 57.814 -2.539 RESID 128 (L): CB 37.801 37.801 41.914 -4.114 RESID 128 (L): H 7.775 7.775 8.095 -0.320 RESID 129 (I): N 119.087 119.087 118.640 0.447 RESID 129 (I): HA 3.171 3.171 3.692 -0.521 RESID 129 (I): C 174.699 174.699 177.596 -2.897 RESID 129 (I): CA 61.600 61.600 65.494 -3.894 RESID 129 (I): CB 33.160 33.160 37.349 -4.189 RESID 129 (I): H 8.506 8.506 8.577 -0.071 RESID 130 (A): N 121.150 121.150 123.204 -2.054 RESID 130 (A): HA 4.229 4.229 4.068 0.161 RESID 130 (A): C 178.076 178.076 179.635 -1.559 RESID 130 (A): CA 52.675 52.675 55.236 -2.561 RESID 130 (A): CB 15.091 15.091 18.133 -3.042 RESID 130 (A): H 7.414 7.414 7.806 -0.392 RESID 131 (L): N 122.122 122.122 119.709 2.413 RESID 131 (L): HA 4.133 4.133 4.135 -0.002 RESID 131 (L): C 175.953 175.953 178.445 -2.492 RESID 131 (L): CA 55.738 55.738 57.500 -1.762 RESID 131 (L): CB 39.175 39.175 41.941 -2.767 RESID 131 (L): H 7.411 7.411 7.683 -0.272 RESID 132 (L): N 118.373 118.373 119.115 -0.742 RESID 132 (L): HA 3.720 3.720 3.904 -0.184 RESID 132 (L): C 178.439 178.439 179.597 -1.158 RESID 132 (L): CA 54.750 54.750 57.887 -3.137 RESID 132 (L): CB 37.945 37.945 41.173 -3.228 RESID 132 (L): H 8.393 8.393 8.343 0.050 RESID 133 (Q): N 121.342 121.342 118.499 2.843 RESID 133 (Q): HA 4.671 4.671 4.269 0.402 RESID 133 (Q): C 174.767 174.767 178.459 -3.692 RESID 133 (Q): CA 55.942 55.942 58.916 -2.974 RESID 133 (Q): CB 26.894 26.894 28.560 -1.666 RESID 133 (Q): H 8.879 8.879 8.618 0.261 RESID 134 (A): N 121.096 121.096 121.217 -0.121 RESID 134 (A): HA 4.157 4.157 4.175 -0.018 RESID 134 (A): C 177.346 177.346 178.664 -1.318 RESID 134 (A): CA 52.093 52.093 54.102 -2.009 RESID 134 (A): CB 16.159 16.159 18.621 -2.462 RESID 134 (A): H 7.446 7.446 7.393 0.053 RESID 135 (D): N 114.176 114.176 118.190 -4.014 RESID 135 (D): HA 4.781 4.781 4.633 0.148 RESID 135 (D): C 175.627 175.627 177.912 -2.285 RESID 135 (D): CA 53.144 53.144 55.939 -2.795 RESID 135 (D): CB 40.130 40.130 42.158 -2.028 RESID 135 (D): H 8.422 8.422 8.668 -0.246 RESID 136 (C): N 114.632 114.632 117.879 -3.247 RESID 136 (C): HA 4.115 4.115 4.481 -0.366 RESID 136 (C): C 171.829 171.829 175.480 -3.651 RESID 136 (C): CA 54.206 54.206 58.840 -4.634 RESID 136 (C): CB 26.851 26.851 28.997 -2.146 RESID 136 (C): H 7.675 7.675 7.706 -0.031 RESID 137 (G): N 106.852 106.852 107.610 -0.758 RESID 137 (G): C 171.901 171.901 174.124 -2.223 RESID 137 (G): CA 43.718 43.718 45.690 -1.972 RESID 137 (G): H 7.829 7.829 7.691 0.138 RESID 138 (F): N 120.603 120.603 121.737 -1.134 RESID 138 (F): HA 4.484 4.484 4.189 0.295 RESID 138 (F): C 171.363 171.363 174.152 -2.789 RESID 138 (F): CA 55.646 55.646 56.678 -1.032 RESID 138 (F): CB 38.335 38.335 39.193 -0.858 RESID 138 (F): H 7.339 7.339 7.839 -0.500 RESID 139 (D): N 133.493 133.493 128.846 4.647 RESID 139 (D): HA 4.649 4.649 4.596 0.053 RESID 139 (D): C 173.524 173.524 176.452 -2.928 RESID 139 (D): CA 49.009 49.009 52.205 -3.196 RESID 139 (D): CB 39.445 39.445 41.583 -2.138 RESID 139 (D): H 10.624 10.624 8.011 2.613 RESID 140 (K): N 124.540 124.540 125.539 -0.999 RESID 140 (K): HA 3.972 3.972 3.569 0.403 RESID 140 (K): C 174.182 174.182 177.550 -3.368 RESID 140 (K): CA 55.738 55.738 58.188 -2.450 RESID 140 (K): CB 29.829 29.829 31.492 -1.663 RESID 140 (K): H 8.858 8.858 8.058 0.800 RESID 141 (T): N 109.766 109.766 108.421 1.345 RESID 141 (T): HA 4.200 4.200 4.308 -0.108 RESID 141 (T): C 172.694 172.694 175.429 -2.735 RESID 141 (T): CA 60.690 60.690 64.685 -3.995 RESID 141 (T): CB 66.700 66.700 69.405 -2.705 RESID 141 (T): H 8.477 8.477 8.576 -0.099 RESID 142 (K): N 118.834 118.834 118.483 0.351 RESID 142 (K): HA 4.293 4.293 4.348 -0.055 RESID 142 (K): C 173.009 173.009 175.694 -2.685 RESID 142 (K): CA 53.557 53.557 56.461 -2.904 RESID 142 (K): CB 33.173 33.173 33.935 -0.762 RESID 142 (K): H 7.078 7.078 7.587 -0.509 RESID 143 (H): N 121.743 121.743 117.077 4.666 RESID 143 (H): HA 5.411 5.411 5.166 0.245 RESID 143 (H): C 170.614 170.614 173.683 -3.069 RESID 143 (H): CA 51.177 51.177 55.558 -4.381 RESID 143 (H): CB 33.980 33.980 33.725 0.255 RESID 143 (H): H 8.044 8.044 8.126 -0.082 RESID 144 (D): N 118.538 118.538 119.648 -1.110 RESID 144 (D): HA 5.194 5.194 5.349 -0.155 RESID 144 (D): C 171.326 171.326 174.484 -3.158 RESID 144 (D): CA 50.729 50.729 53.281 -2.552 RESID 144 (D): CB 44.169 44.169 44.919 -0.750 RESID 144 (D): H 9.037 9.037 9.179 -0.142 RESID 145 (L): N 123.222 123.222 122.959 0.263 RESID 145 (L): HA 5.195 5.195 4.792 0.403 RESID 145 (L): C 172.097 172.097 175.392 -3.295 RESID 145 (L): CA 50.489 50.489 54.339 -3.850 RESID 145 (L): CB 42.073 42.073 44.055 -1.982 RESID 145 (L): H 9.211 9.211 9.013 0.198 RESID 146 (Y): N 124.523 124.523 123.086 1.437 RESID 146 (Y): HA 5.125 5.125 5.577 -0.452 RESID 146 (Y): C 172.960 172.960 174.577 -1.617 RESID 146 (Y): CA 54.224 54.224 56.248 -2.024 RESID 146 (Y): CB 39.521 39.521 41.683 -2.162 RESID 146 (Y): H 9.729 9.729 9.343 0.386 RESID 147 (Y): N 120.278 120.278 123.412 -3.134 RESID 147 (Y): HA 4.981 4.981 4.960 0.021 RESID 147 (Y): C 172.603 172.603 174.726 -2.123 RESID 147 (Y): CA 53.023 53.023 56.375 -3.352 RESID 147 (Y): CB 37.861 37.861 42.279 -4.418 RESID 147 (Y): H 8.847 8.847 9.278 -0.431 RESID 148 (N): N 127.571 127.571 127.526 0.045 RESID 148 (N): HA 3.931 3.931 4.065 -0.134 RESID 148 (N): C 171.666 171.666 174.749 -3.083 RESID 148 (N): CA 52.146 52.146 53.903 -1.757 RESID 148 (N): CB 33.744 33.744 37.488 -3.744 RESID 148 (N): H 9.240 9.240 9.168 0.072 RESID 149 (M): N 114.800 114.800 110.549 4.251 RESID 149 (M): HA 4.332 4.332 4.163 0.169 RESID 149 (M): C 172.569 172.569 174.879 -2.310 RESID 149 (M): CA 53.375 53.375 56.782 -3.407 RESID 149 (M): CB 29.579 29.579 30.846 -1.267 RESID 149 (M): H 8.435 8.435 8.381 0.054 RESID 150 (D): N 120.771 120.771 119.285 1.486 RESID 150 (D): HA 4.901 4.901 4.948 -0.047 RESID 150 (D): C 171.523 171.523 174.005 -2.482 RESID 150 (D): CA 50.774 50.774 52.141 -1.367 RESID 150 (D): CB 40.618 40.618 44.316 -3.698 RESID 150 (D): H 8.049 8.049 7.883 0.166 RESID 151 (I): N 122.426 122.426 121.068 1.358 RESID 151 (I): HA 3.432 3.432 4.063 -0.631 RESID 151 (I): C 173.911 173.911 175.900 -1.989 RESID 151 (I): CA 58.923 58.923 60.683 -1.760 RESID 151 (I): CB 36.323 36.323 38.397 -2.074 RESID 151 (I): H 8.167 8.167 8.227 -0.060 RESID 152 (L): N 130.060 130.060 129.286 0.774 RESID 152 (L): HA 4.347 4.347 4.336 0.011 RESID 152 (L): C 171.941 171.941 175.853 -3.912 RESID 152 (L): CA 50.434 50.434 53.902 -3.468 RESID 152 (L): CB 39.131 39.131 41.683 -2.552 RESID 152 (L): H 8.879 8.879 8.404 0.475 RESID 153 (D): N 123.724 123.724 123.321 0.403 RESID 153 (D): HA 4.401 4.401 4.546 -0.145 RESID 153 (D): C 173.776 173.776 177.495 -3.719 RESID 153 (D): CA 51.498 51.498 53.961 -2.463 RESID 153 (D): CB 39.232 39.232 42.227 -2.995 RESID 153 (D): H 8.263 8.263 8.211 0.052 RESID 154 (S): N 118.520 118.520 123.159 -4.639 RESID 154 (S): HA 3.946 3.946 4.309 -0.363 RESID 154 (S): C 171.147 171.147 174.869 -3.722 RESID 154 (S): CA 57.414 57.414 59.867 -2.453 RESID 154 (S): CB 60.625 60.625 62.907 -2.282 RESID 154 (S): H 8.148 8.148 8.751 -0.603 RESID 155 (N): N 117.858 117.858 117.923 -0.065 RESID 155 (N): HA 4.669 4.669 4.746 -0.077 RESID 155 (N): C 173.214 173.214 175.499 -2.285 RESID 155 (N): CA 50.617 50.617 53.756 -3.139 RESID 155 (N): CB 36.386 36.386 39.140 -2.754 RESID 155 (N): H 8.447 8.447 8.320 0.127 RESID 156 (R): N 120.412 120.412 120.610 -0.198 RESID 156 (R): HA 4.275 4.275 4.339 -0.064 RESID 156 (R): C 173.254 173.254 175.875 -2.621 RESID 156 (R): CA 54.165 54.165 56.645 -2.480 RESID 156 (R): CB 28.513 28.513 30.654 -2.141 RESID 156 (R): H 7.573 7.573 7.612 -0.039 RESID 157 (T): N 111.331 111.331 112.367 -1.036 RESID 157 (T): HA 4.299 4.299 4.466 -0.167 RESID 157 (T): C 171.802 171.802 174.980 -3.178 RESID 157 (T): CA 58.545 58.545 60.950 -2.405 RESID 157 (T): CB 66.406 66.406 68.805 -2.399 RESID 157 (T): H 8.074 8.074 8.371 -0.297 RESID 158 (Q): N 121.132 121.132 120.770 0.362 RESID 158 (Q): HA 4.300 4.300 4.418 -0.118 RESID 158 (Q): C 171.791 171.791 175.276 -3.485 RESID 158 (Q): CA 54.040 54.040 56.534 -2.494 RESID 158 (Q): CB 28.518 28.518 30.193 -1.675 RESID 158 (Q): H 7.212 7.212 7.930 -0.718 RESID 159 (S): N 116.035 116.035 114.635 1.400 RESID 159 (S): HA 4.914 4.914 4.934 -0.020 RESID 159 (S): C 172.686 172.686 175.984 -3.298 RESID 159 (S): CA 53.828 53.828 57.738 -3.910 RESID 159 (S): CB 63.291 63.291 64.335 -1.044 RESID 159 (S): H 8.675 8.675 9.029 -0.354 RESID 160 (L): N 117.232 117.232 123.533 -6.301 RESID 160 (L): HA 3.750 3.750 3.860 -0.110 RESID 160 (L): C 176.536 176.536 178.339 -1.803 RESID 160 (L): CA 55.384 55.384 57.984 -2.600 RESID 160 (L): CB 36.695 36.695 41.126 -4.431 RESID 160 (L): H 8.165 8.165 8.621 -0.456 RESID 161 (K): N 117.371 117.371 119.928 -2.557 RESID 161 (K): HA 3.996 3.996 3.900 0.096 RESID 161 (K): C 177.885 177.885 178.520 -0.635 RESID 161 (K): CA 56.215 56.215 59.647 -3.432 RESID 161 (K): CB 30.046 30.046 32.313 -2.267 RESID 161 (K): H 8.279 8.279 8.441 -0.162 RESID 162 (E): N 121.556 121.556 118.316 3.240 RESID 162 (E): HA 3.888 3.888 4.122 -0.234 RESID 162 (E): C 175.783 175.783 178.263 -2.480 RESID 162 (E): CA 56.189 56.189 58.414 -2.225 RESID 162 (E): CB 27.097 27.097 29.460 -2.363 RESID 162 (E): H 7.785 7.785 7.657 0.128 RESID 163 (L): N 118.309 118.309 116.751 1.558 RESID 163 (L): HA 4.077 4.077 4.420 -0.343 RESID 163 (L): C 174.035 174.035 177.167 -3.132 RESID 163 (L): CA 52.855 52.855 54.986 -2.131 RESID 163 (L): CB 39.739 39.739 42.051 -2.312 RESID 163 (L): H 7.761 7.761 7.278 0.483 RESID 164 (G): N 105.113 105.113 106.016 -0.903 RESID 164 (G): C 171.419 171.419 174.201 -2.782 RESID 164 (G): CA 42.400 42.400 45.204 -2.804 RESID 164 (G): H 7.541 7.541 7.376 0.165 RESID 165 (L): N 119.694 119.694 120.209 -0.515 RESID 165 (L): HA 4.099 4.099 4.431 -0.332 RESID 165 (L): C 173.046 173.046 176.219 -3.173 RESID 165 (L): CA 53.143 53.143 55.075 -1.932 RESID 165 (L): CB 39.851 39.851 42.618 -2.767 RESID 165 (L): H 7.092 7.092 7.363 -0.271 RESID 166 (K): N 120.238 120.238 117.437 2.801 RESID 166 (K): HA 4.479 4.479 4.613 -0.134 RESID 166 (K): C 172.130 172.130 176.465 -4.335 RESID 166 (K): CA 51.673 51.673 54.868 -3.195 RESID 166 (K): CB 32.767 32.767 34.181 -1.414 RESID 166 (K): H 8.762 8.762 7.581 1.181 RESID 167 (T): N 112.584 112.584 113.126 -0.542 RESID 167 (T): HA 4.099 4.099 4.409 -0.310 RESID 167 (T): C 171.075 171.075 174.101 -3.026 RESID 167 (T): CA 61.596 61.596 64.138 -2.542 RESID 167 (T): CB 66.846 66.846 68.735 -1.889 RESID 167 (T): H 8.193 8.193 8.617 -0.424 RESID 168 (D): N 120.502 120.502 118.185 2.317 RESID 168 (D): HA 4.449 4.449 4.755 -0.306 RESID 168 (D): C 172.811 172.811 174.997 -2.186 RESID 168 (D): CA 53.643 53.643 53.963 -0.320 RESID 168 (D): CB 36.760 36.760 40.625 -3.865 RESID 168 (D): H 8.875 8.875 8.258 0.617 RESID 169 (D): N 121.364 121.364 120.542 0.822 RESID 169 (D): HA 4.816 4.816 4.851 -0.035 RESID 169 (D): C 171.282 171.282 174.714 -3.432 RESID 169 (D): CA 52.436 52.436 53.969 -1.533 RESID 169 (D): CB 40.506 40.506 43.281 -2.775 RESID 169 (D): H 7.871 7.871 7.717 0.154 RESID 170 (L): N 121.018 121.018 122.191 -1.173 RESID 170 (L): HA 5.205 5.205 5.114 0.091 RESID 170 (L): C 173.496 173.496 174.997 -1.501 RESID 170 (L): CA 50.766 50.766 54.007 -3.241 RESID 170 (L): CB 42.906 42.906 44.806 -1.901 RESID 170 (L): H 8.097 8.097 8.442 -0.345 RESID 171 (L): N 124.862 124.862 125.457 -0.595 RESID 171 (L): HA 5.173 5.173 4.903 0.270 RESID 171 (L): C 172.309 172.309 175.342 -3.033 RESID 171 (L): CA 50.683 50.683 53.054 -2.371 RESID 171 (L): CB 42.003 42.003 44.195 -2.192 RESID 171 (L): H 8.832 8.832 8.989 -0.157 RESID 172 (L): N 120.993 120.993 122.627 -1.634 RESID 172 (L): HA 5.442 5.442 5.396 0.046 RESID 172 (L): C 173.470 173.470 176.085 -2.615 RESID 172 (L): CA 50.643 50.643 53.337 -2.693 RESID 172 (L): CB 42.887 42.887 45.076 -2.189 RESID 172 (L): H 8.749 8.749 8.989 -0.240 RESID 173 (I): N 122.853 122.853 121.322 1.531 RESID 173 (I): HA 4.767 4.767 4.779 -0.012 RESID 173 (I): C 172.167 172.167 174.911 -2.744 RESID 173 (I): CA 58.772 58.772 59.257 -0.485 RESID 173 (I): CB 37.255 37.255 38.032 -0.777 RESID 173 (I): H 8.995 8.995 8.763 0.232 RESID 174 (R): N 123.857 123.857 126.572 -2.715 RESID 174 (R): HA 4.677 4.677 4.787 -0.110 RESID 174 (R): C 172.976 172.976 174.997 -2.021 RESID 174 (R): CA 51.432 51.432 53.738 -2.306 RESID 174 (R): CB 32.071 32.071 35.365 -3.294 RESID 174 (R): H 8.719 8.719 9.206 -0.487 RESID 175 (G): N 107.316 107.316 109.464 -2.148 RESID 175 (G): C 171.907 171.907 172.831 -0.924 RESID 175 (G): CA 42.856 42.856 44.354 -1.498 RESID 175 (G): H 8.819 8.819 8.530 0.289 RESID 176 (K): N 123.236 123.236 124.310 -1.074 RESID 176 (K): HA 4.186 4.186 4.742 -0.556 RESID 176 (K): C 174.264 174.264 175.783 -1.519 RESID 176 (K): CA 54.457 54.457 54.386 0.071 RESID 176 (K): CB 30.881 30.881 35.421 -4.540 RESID 176 (K): H 7.892 7.892 8.545 -0.653 RESID 177 (I): N 123.107 123.107 121.433 1.674 RESID 177 (I): HA 4.125 4.125 4.188 -0.063 RESID 177 (I): C 173.624 173.624 176.176 -2.552 RESID 177 (I): CA 58.457 58.457 60.316 -1.859 RESID 177 (I): CB 35.974 35.974 35.323 0.651 RESID 177 (I): H 8.336 8.336 8.420 -0.084 RESID 178 (S): N 119.794 119.794 123.339 -3.545 RESID 178 (S): HA 4.412 4.412 4.370 0.042 RESID 178 (S): C 171.390 171.390 174.547 -3.157 RESID 178 (S): CA 55.133 55.133 57.971 -2.838 RESID 178 (S): CB 61.209 61.209 63.995 -2.785 RESID 178 (S): H 8.321 8.321 7.971 0.350 RESID 179 (N): N 121.785 121.785 120.591 1.194 RESID 179 (N): HA 4.739 4.739 4.881 -0.142 RESID 179 (N): C 171.591 171.591 173.833 -2.242 RESID 179 (N): CA 50.627 50.627 53.061 -2.434 RESID 179 (N): CB 36.475 36.475 40.791 -4.316 RESID 179 (N): H 8.434 8.434 8.498 -0.064 N HA C CA CB H RESID 97 (E): 4.407 -0.116 -4.187 -2.545 -2.508 0.454 RESID 98 (G): -0.636 ----- -3.764 -3.888 ----- -0.484 RESID 99 (R): -0.072 -0.004 -1.966 -4.119 -3.171 0.711 RESID 100 (H): 5.818 -0.342 -2.924 -1.717 -4.774 0.566 RESID 101 (M): 0.289 -0.253 -3.974 -2.270 -2.386 -0.130 RESID 102 (D): -0.472 0.253 -2.424 -3.085 -1.961 -0.057 RESID 103 (L): -3.715 0.476 -3.090 -3.240 -0.149 0.089 RESID 104 (T): -3.340 0.112 -3.965 -2.861 -2.204 0.065 RESID 105 (I): -0.632 0.166 -2.686 -2.744 -2.384 0.576 RESID 106 (S): 0.875 -0.066 -2.097 -3.821 -4.129 -0.157 RESID 107 (N): -0.372 0.099 -2.644 -3.244 -2.958 -0.142 RESID 108 (E): -1.365 -0.179 -2.155 -2.608 -1.858 0.296 RESID 109 (L): -0.658 -0.016 -1.570 -2.369 -4.753 0.623 RESID 110 (T): -0.985 -0.142 -2.085 -3.431 -2.757 -0.340 RESID 111 (G): 0.618 ----- -3.535 -2.176 ----- -0.054 RESID 112 (E): -1.189 -0.315 -3.777 -2.581 -1.143 -0.415 RESID 113 (I): 0.841 0.285 -3.697 -2.236 -0.794 -0.150 RESID 114 (Y): 1.549 0.032 -5.022 -3.458 -1.705 0.291 RESID 115 (G): 1.808 ----- -3.433 -3.305 ----- -0.309 RESID 116 (P): ----- 0.163 -2.344 -3.277 -0.122 ----- RESID 117 (I): 2.044 -0.203 -3.865 -2.886 -2.468 0.930 RESID 118 (E): -1.158 0.135 -2.057 -2.357 -1.330 -0.311 RESID 119 (V): 1.619 0.364 -1.967 -3.197 -2.440 0.255 RESID 120 (S): 0.178 -0.726 -2.153 -1.338 -3.967 -0.332 RESID 121 (E): -0.222 -0.043 -4.408 -3.260 -2.814 -0.499 RESID 122 (D): -3.803 -0.026 -2.640 -2.481 -1.891 -0.272 RESID 123 (M): 1.499 -0.333 -2.420 -2.494 -2.311 0.041 RESID 124 (A): 1.581 -0.468 -0.162 -1.963 -3.378 0.388 RESID 125 (L): 2.925 -0.246 -2.538 -2.642 -4.998 -0.411 RESID 126 (T): -2.832 -0.277 -1.719 -3.584 -2.321 -0.865 RESID 127 (D): -1.170 0.045 -2.295 -2.516 -2.233 -0.369 RESID 128 (L): 2.553 0.039 -2.601 -2.539 -4.114 -0.320 RESID 129 (I): 0.447 -0.521 -2.897 -3.894 -4.189 -0.071 RESID 130 (A): -2.054 0.161 -1.559 -2.561 -3.042 -0.392 RESID 131 (L): 2.413 -0.002 -2.492 -1.762 -2.767 -0.272 RESID 132 (L): -0.742 -0.184 -1.158 -3.137 -3.228 0.050 RESID 133 (Q): 2.843 0.402 -3.692 -2.974 -1.666 0.261 RESID 134 (A): -0.121 -0.018 -1.318 -2.009 -2.462 0.053 RESID 135 (D): -4.014 0.148 -2.285 -2.795 -2.028 -0.246 RESID 136 (C): -3.247 -0.366 -3.651 -4.634 -2.146 -0.031 RESID 137 (G): -0.758 ----- -2.223 -1.972 ----- 0.138 RESID 138 (F): -1.134 0.295 -2.789 -1.032 -0.858 -0.500 RESID 139 (D): 4.647 0.053 -2.928 -3.196 -2.138 2.613 RESID 140 (K): -0.999 0.403 -3.368 -2.450 -1.663 0.800 RESID 141 (T): 1.345 -0.108 -2.735 -3.995 -2.705 -0.099 RESID 142 (K): 0.351 -0.055 -2.685 -2.904 -0.762 -0.509 RESID 143 (H): 4.666 0.245 -3.069 -4.381 0.255 -0.082 RESID 144 (D): -1.110 -0.155 -3.158 -2.552 -0.750 -0.142 RESID 145 (L): 0.263 0.403 -3.295 -3.850 -1.982 0.198 RESID 146 (Y): 1.437 -0.452 -1.617 -2.024 -2.162 0.386 RESID 147 (Y): -3.134 0.021 -2.123 -3.352 -4.418 -0.431 RESID 148 (N): 0.045 -0.134 -3.083 -1.757 -3.744 0.072 RESID 149 (M): 4.251 0.169 -2.310 -3.407 -1.267 0.054 RESID 150 (D): 1.486 -0.047 -2.482 -1.367 -3.698 0.166 RESID 151 (I): 1.358 -0.631 -1.989 -1.760 -2.074 -0.060 RESID 152 (L): 0.774 0.011 -3.912 -3.468 -2.552 0.475 RESID 153 (D): 0.403 -0.145 -3.719 -2.463 -2.995 0.052 RESID 154 (S): -4.639 -0.363 -3.722 -2.453 -2.282 -0.603 RESID 155 (N): -0.065 -0.077 -2.285 -3.139 -2.754 0.127 RESID 156 (R): -0.198 -0.064 -2.621 -2.480 -2.141 -0.039 RESID 157 (T): -1.036 -0.167 -3.178 -2.405 -2.399 -0.297 RESID 158 (Q): 0.362 -0.118 -3.485 -2.494 -1.675 -0.718 RESID 159 (S): 1.400 -0.020 -3.298 -3.910 -1.044 -0.354 RESID 160 (L): -6.301 -0.110 -1.803 -2.600 -4.431 -0.456 RESID 161 (K): -2.557 0.096 -0.635 -3.432 -2.267 -0.162 RESID 162 (E): 3.240 -0.234 -2.480 -2.225 -2.363 0.128 RESID 163 (L): 1.558 -0.343 -3.132 -2.131 -2.312 0.483 RESID 164 (G): -0.903 ----- -2.782 -2.804 ----- 0.165 RESID 165 (L): -0.515 -0.332 -3.173 -1.932 -2.767 -0.271 RESID 166 (K): 2.801 -0.134 -4.335 -3.195 -1.414 1.181 RESID 167 (T): -0.542 -0.310 -3.026 -2.542 -1.889 -0.424 RESID 168 (D): 2.317 -0.306 -2.186 -0.320 -3.865 0.617 RESID 169 (D): 0.822 -0.035 -3.432 -1.533 -2.775 0.154 RESID 170 (L): -1.173 0.091 -1.501 -3.241 -1.901 -0.345 RESID 171 (L): -0.595 0.270 -3.033 -2.371 -2.192 -0.157 RESID 172 (L): -1.634 0.046 -2.615 -2.693 -2.189 -0.240 RESID 173 (I): 1.531 -0.012 -2.744 -0.485 -0.777 0.232 RESID 174 (R): -2.715 -0.110 -2.021 -2.306 -3.294 -0.487 RESID 175 (G): -2.148 ----- -0.924 -1.498 ----- 0.289 RESID 176 (K): -1.074 -0.556 -1.519 0.071 -4.540 -0.653 RESID 177 (I): 1.674 -0.063 -2.552 -1.859 0.651 -0.084 RESID 178 (S): -3.545 0.042 -3.157 -2.838 -2.785 0.350 RESID 179 (N): 1.194 -0.142 -2.242 -2.434 -4.316 -0.064 DATA CS_STAT_INFO N RMS: 2.233 ppm Count: 83 Average Difference: -0.058 +/- 2.246 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 90 Average Difference: 0.045 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 2.837 ppm Count: 84 Average Difference: 2.698 +/- 0.884 ppm DATA CS_STAT_INFO CA RMS: 2.788 ppm Count: 84 Average Difference: 2.652 +/- 0.864 ppm DATA CS_STAT_INFO CB RMS: 2.681 ppm Count: 78 Average Difference: 2.389 +/- 1.226 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 83 Average Difference: -0.002 +/- 0.486 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 120.237 3.132 RESID 96 (I): HA 4.028 4.028 4.335 -0.307 RESID 96 (I): C 173.090 173.090 174.570 -1.480 RESID 96 (I): CA 58.179 58.179 59.444 -1.265 RESID 96 (I): CB 35.986 35.986 39.429 -3.443 RESID 96 (I): H 7.966 7.966 7.365 0.601 RESID 97 (E): N 125.407 125.407 121.117 4.290 RESID 97 (E): HA 4.223 4.223 4.629 -0.406 RESID 97 (E): C 173.962 173.962 175.034 -1.072 RESID 97 (E): CA 53.771 53.771 55.236 -1.465 RESID 97 (E): CB 27.694 27.694 31.611 -3.917 RESID 97 (E): H 8.445 8.445 8.367 0.078 RESID 98 (G): N 110.529 110.529 108.344 2.185 RESID 98 (G): C 171.069 171.069 173.344 -2.275 RESID 98 (G): CA 42.322 42.322 45.596 -3.274 RESID 98 (G): H 8.333 8.333 8.238 0.095 RESID 99 (R): N 120.647 120.647 118.522 2.125 RESID 99 (R): HA 4.193 4.193 4.505 -0.312 RESID 99 (R): C 173.490 173.490 175.481 -1.991 RESID 99 (R): CA 53.749 53.749 56.504 -2.755 RESID 99 (R): CB 27.949 27.949 30.289 -2.340 RESID 99 (R): H 8.388 8.388 8.392 -0.004 RESID 100 (H): N 120.797 120.797 117.179 3.618 RESID 100 (H): HA 5.215 5.215 5.433 -0.218 RESID 100 (H): C 170.919 170.919 173.647 -2.728 RESID 100 (H): CA 51.853 51.853 53.946 -2.093 RESID 100 (H): CB 28.876 28.876 32.489 -3.613 RESID 100 (H): H 8.427 8.427 7.500 0.927 RESID 101 (M): N 118.999 118.999 119.373 -0.374 RESID 101 (M): HA 4.600 4.600 4.813 -0.213 RESID 101 (M): C 170.000 170.000 173.295 -3.295 RESID 101 (M): CA 51.785 51.785 54.273 -2.488 RESID 101 (M): CB 33.540 33.540 36.523 -2.983 RESID 101 (M): H 9.123 9.123 8.950 0.173 RESID 102 (D): N 122.054 122.054 122.664 -0.610 RESID 102 (D): HA 5.491 5.491 5.303 0.188 RESID 102 (D): C 173.413 173.413 175.556 -2.143 RESID 102 (D): CA 50.320 50.320 53.240 -2.920 RESID 102 (D): CB 39.722 39.722 41.633 -1.911 RESID 102 (D): H 8.469 8.469 8.419 0.050 RESID 103 (L): N 122.521 122.521 125.215 -2.694 RESID 103 (L): HA 5.046 5.046 4.616 0.430 RESID 103 (L): C 173.374 173.374 176.752 -3.378 RESID 103 (L): CA 50.607 50.607 53.660 -3.053 RESID 103 (L): CB 43.482 43.482 43.348 0.134 RESID 103 (L): H 8.906 8.906 8.774 0.132 RESID 104 (T): N 118.388 118.388 121.706 -3.318 RESID 104 (T): HA 4.742 4.742 4.626 0.116 RESID 104 (T): C 169.447 169.447 173.577 -4.130 RESID 104 (T): CA 59.633 59.633 62.785 -3.152 RESID 104 (T): CB 67.582 67.582 69.582 -2.000 RESID 104 (T): H 8.252 8.252 8.221 0.031 RESID 105 (I): N 125.507 125.507 127.508 -2.001 RESID 105 (I): HA 5.101 5.101 4.669 0.432 RESID 105 (I): C 172.181 172.181 175.118 -2.937 RESID 105 (I): CA 55.943 55.943 58.860 -2.917 RESID 105 (I): CB 37.062 37.062 38.689 -1.627 RESID 105 (I): H 8.899 8.899 8.137 0.762 RESID 106 (S): N 121.089 121.089 121.596 -0.507 RESID 106 (S): HA 5.069 5.069 5.045 0.024 RESID 106 (S): C 170.721 170.721 173.028 -2.307 RESID 106 (S): CA 52.959 52.959 57.401 -4.442 RESID 106 (S): CB 61.679 61.679 66.668 -4.989 RESID 106 (S): H 9.002 9.002 9.190 -0.188 RESID 107 (N): N 125.868 125.868 124.085 1.783 RESID 107 (N): HA 4.979 4.979 4.962 0.017 RESID 107 (N): C 172.989 172.989 175.507 -2.518 RESID 107 (N): CA 49.736 49.736 52.278 -2.542 RESID 107 (N): CB 36.444 36.444 38.672 -2.228 RESID 107 (N): H 8.925 8.925 9.194 -0.269 RESID 108 (E): N 125.394 125.394 126.108 -0.714 RESID 108 (E): HA 4.056 4.056 4.081 -0.025 RESID 108 (E): C 175.116 175.116 177.200 -2.084 RESID 108 (E): CA 55.648 55.648 59.070 -3.422 RESID 108 (E): CB 27.700 27.700 29.536 -1.836 RESID 108 (E): H 8.812 8.812 8.311 0.501 RESID 109 (L): N 118.962 118.962 116.463 2.499 RESID 109 (L): HA 4.237 4.237 4.231 0.006 RESID 109 (L): C 176.749 176.749 177.850 -1.101 RESID 109 (L): CA 54.582 54.582 57.083 -2.501 RESID 109 (L): CB 37.973 37.973 42.495 -4.522 RESID 109 (L): H 8.451 8.451 7.617 0.834 RESID 110 (T): N 106.273 106.273 106.482 -0.209 RESID 110 (T): HA 4.347 4.347 4.508 -0.161 RESID 110 (T): C 173.847 173.847 175.853 -2.006 RESID 110 (T): CA 58.381 58.381 61.997 -3.616 RESID 110 (T): CB 67.866 67.866 71.382 -3.516 RESID 110 (T): H 7.277 7.277 7.546 -0.269 RESID 111 (G): N 111.840 111.840 109.984 1.856 RESID 111 (G): C 171.299 171.299 174.661 -3.362 RESID 111 (G): CA 42.965 42.965 45.168 -2.203 RESID 111 (G): H 8.277 8.277 8.503 -0.226 RESID 112 (E): N 119.781 119.781 121.266 -1.485 RESID 112 (E): HA 4.164 4.164 4.452 -0.288 RESID 112 (E): C 171.995 171.995 175.565 -3.570 RESID 112 (E): CA 53.639 53.639 55.999 -2.360 RESID 112 (E): CB 29.521 29.521 30.847 -1.326 RESID 112 (E): H 7.529 7.529 7.840 -0.311 RESID 113 (I): N 122.444 122.444 120.821 1.623 RESID 113 (I): HA 4.703 4.703 4.401 0.302 RESID 113 (I): C 172.266 172.266 176.144 -3.878 RESID 113 (I): CA 56.970 56.970 59.128 -2.158 RESID 113 (I): CB 37.026 37.026 38.577 -1.551 RESID 113 (I): H 8.171 8.171 8.439 -0.268 RESID 114 (Y): N 128.112 128.112 126.164 1.948 RESID 114 (Y): HA 4.770 4.770 4.782 -0.012 RESID 114 (Y): C 171.658 171.658 176.434 -4.776 RESID 114 (Y): CA 53.773 53.773 56.560 -2.787 RESID 114 (Y): CB 38.812 38.812 40.897 -2.085 RESID 114 (Y): H 9.437 9.437 9.091 0.346 RESID 115 (G): N 110.310 110.310 108.308 2.002 RESID 115 (G): C 168.928 168.928 172.343 -3.415 RESID 115 (G): CA 40.748 40.748 43.853 -3.105 RESID 115 (G): H 8.382 8.382 8.672 -0.290 RESID 116 (P): HA 4.636 4.636 4.444 0.192 RESID 116 (P): C 173.928 173.928 176.263 -2.335 RESID 116 (P): CA 59.684 59.684 63.066 -3.382 RESID 116 (P): CB 31.606 31.606 31.720 -0.114 RESID 117 (I): N 123.634 123.634 121.358 2.276 RESID 117 (I): HA 4.341 4.341 4.506 -0.165 RESID 117 (I): C 171.195 171.195 175.454 -4.259 RESID 117 (I): CA 57.024 57.024 59.670 -2.646 RESID 117 (I): CB 37.275 37.275 40.207 -2.932 RESID 117 (I): H 9.534 9.534 8.611 0.923 RESID 118 (E): N 125.901 125.901 127.304 -1.403 RESID 118 (E): HA 5.016 5.016 4.511 0.505 RESID 118 (E): C 173.573 173.573 175.816 -2.243 RESID 118 (E): CA 52.809 52.809 56.433 -3.624 RESID 118 (E): CB 27.887 27.887 29.958 -2.071 RESID 118 (E): H 8.296 8.296 8.682 -0.386 RESID 119 (V): N 119.239 119.239 119.395 -0.156 RESID 119 (V): HA 4.615 4.615 4.572 0.043 RESID 119 (V): C 172.108 172.108 174.127 -2.019 RESID 119 (V): CA 55.743 55.743 59.366 -3.623 RESID 119 (V): CB 32.959 32.959 36.159 -3.200 RESID 119 (V): H 8.979 8.979 8.680 0.299 RESID 120 (S): N 114.845 114.845 115.270 -0.425 RESID 120 (S): HA 4.383 4.383 5.257 -0.874 RESID 120 (S): C 173.572 173.572 176.236 -2.664 RESID 120 (S): CA 54.569 54.569 56.964 -2.395 RESID 120 (S): CB 61.278 61.278 65.954 -4.676 RESID 120 (S): H 8.171 8.171 8.675 -0.504 RESID 121 (E): N 124.493 124.493 122.261 2.232 RESID 121 (E): HA 4.033 4.033 4.059 -0.026 RESID 121 (E): C 171.865 171.865 177.278 -5.413 RESID 121 (E): CA 55.546 55.546 59.217 -3.671 RESID 121 (E): CB 26.688 26.688 29.550 -2.862 RESID 121 (E): H 8.474 8.474 8.652 -0.178 RESID 122 (D): N 114.875 114.875 118.556 -3.681 RESID 122 (D): HA 4.643 4.643 4.669 -0.026 RESID 122 (D): C 172.956 172.956 176.030 -3.074 RESID 122 (D): CA 51.240 51.240 54.129 -2.889 RESID 122 (D): CB 38.661 38.661 40.855 -2.194 RESID 122 (D): H 7.755 7.755 8.384 -0.629 RESID 123 (M): N 122.256 122.256 120.596 1.660 RESID 123 (M): HA 3.990 3.990 4.302 -0.312 RESID 123 (M): C 172.097 172.097 174.622 -2.525 RESID 123 (M): CA 53.909 53.909 56.417 -2.509 RESID 123 (M): CB 31.724 31.724 33.934 -2.210 RESID 123 (M): H 7.401 7.401 7.476 -0.075 RESID 124 (A): N 127.989 127.989 127.359 0.630 RESID 124 (A): HA 4.185 4.185 4.563 -0.378 RESID 124 (A): C 177.582 177.582 178.042 -0.460 RESID 124 (A): CA 49.111 49.111 51.238 -2.127 RESID 124 (A): CB 16.897 16.897 20.331 -3.434 RESID 124 (A): H 8.852 8.852 8.457 0.395 RESID 125 (L): N 124.744 124.744 122.155 2.589 RESID 125 (L): HA 3.810 3.810 4.085 -0.275 RESID 125 (L): C 175.807 175.807 178.428 -2.621 RESID 125 (L): CA 55.705 55.705 58.326 -2.621 RESID 125 (L): CB 37.002 37.002 41.536 -4.534 RESID 125 (L): H 8.624 8.624 9.015 -0.391 RESID 126 (T): N 107.639 107.639 110.746 -3.107 RESID 126 (T): HA 3.747 3.747 4.077 -0.330 RESID 126 (T): C 174.479 174.479 176.421 -1.942 RESID 126 (T): CA 62.482 62.482 65.838 -3.356 RESID 126 (T): CB 65.431 65.431 68.051 -2.620 RESID 126 (T): H 7.704 7.704 8.550 -0.846 RESID 127 (D): N 121.897 121.897 123.151 -1.254 RESID 127 (D): HA 4.600 4.600 4.542 0.058 RESID 127 (D): C 175.970 175.970 178.112 -2.142 RESID 127 (D): CA 54.281 54.281 56.994 -2.713 RESID 127 (D): CB 37.779 37.779 39.998 -2.219 RESID 127 (D): H 7.020 7.020 7.933 -0.913 RESID 128 (L): N 125.095 125.095 122.495 2.600 RESID 128 (L): HA 4.093 4.093 4.065 0.028 RESID 128 (L): C 175.625 175.625 178.113 -2.488 RESID 128 (L): CA 55.275 55.275 57.822 -2.547 RESID 128 (L): CB 37.801 37.801 41.843 -4.042 RESID 128 (L): H 7.775 7.775 8.005 -0.230 RESID 129 (I): N 119.087 119.087 118.695 0.392 RESID 129 (I): HA 3.171 3.171 3.656 -0.485 RESID 129 (I): C 174.699 174.699 177.634 -2.935 RESID 129 (I): CA 61.600 61.600 65.500 -3.900 RESID 129 (I): CB 33.160 33.160 37.406 -4.246 RESID 129 (I): H 8.506 8.506 7.914 0.592 RESID 130 (A): N 121.150 121.150 122.807 -1.657 RESID 130 (A): HA 4.229 4.229 4.017 0.212 RESID 130 (A): C 178.076 178.076 179.495 -1.419 RESID 130 (A): CA 52.675 52.675 55.205 -2.530 RESID 130 (A): CB 15.091 15.091 18.403 -3.312 RESID 130 (A): H 7.414 7.414 7.956 -0.542 RESID 131 (L): N 122.122 122.122 119.853 2.269 RESID 131 (L): HA 4.133 4.133 4.126 0.007 RESID 131 (L): C 175.953 175.953 178.430 -2.477 RESID 131 (L): CA 55.738 55.738 57.521 -1.783 RESID 131 (L): CB 39.175 39.175 41.905 -2.730 RESID 131 (L): H 7.411 7.411 7.783 -0.372 RESID 132 (L): N 118.373 118.373 118.785 -0.412 RESID 132 (L): HA 3.720 3.720 3.935 -0.215 RESID 132 (L): C 178.439 178.439 179.726 -1.287 RESID 132 (L): CA 54.750 54.750 57.682 -2.932 RESID 132 (L): CB 37.945 37.945 41.055 -3.110 RESID 132 (L): H 8.393 8.393 8.256 0.137 RESID 133 (Q): N 121.342 121.342 118.630 2.712 RESID 133 (Q): HA 4.671 4.671 4.261 0.410 RESID 133 (Q): C 174.767 174.767 178.482 -3.715 RESID 133 (Q): CA 55.942 55.942 59.048 -3.106 RESID 133 (Q): CB 26.894 26.894 28.471 -1.577 RESID 133 (Q): H 8.879 8.879 8.573 0.306 RESID 134 (A): N 121.096 121.096 121.038 0.058 RESID 134 (A): HA 4.157 4.157 4.181 -0.024 RESID 134 (A): C 177.346 177.346 178.664 -1.318 RESID 134 (A): CA 52.093 52.093 54.121 -2.029 RESID 134 (A): CB 16.159 16.159 18.642 -2.483 RESID 134 (A): H 7.446 7.446 7.419 0.027 RESID 135 (D): N 114.176 114.176 118.321 -4.145 RESID 135 (D): HA 4.781 4.781 4.645 0.136 RESID 135 (D): C 175.627 175.627 177.867 -2.240 RESID 135 (D): CA 53.144 53.144 55.907 -2.763 RESID 135 (D): CB 40.130 40.130 42.156 -2.026 RESID 135 (D): H 8.422 8.422 8.557 -0.135 RESID 136 (C): N 114.632 114.632 117.694 -3.062 RESID 136 (C): HA 4.115 4.115 4.104 0.011 RESID 136 (C): C 171.829 171.829 175.591 -3.762 RESID 136 (C): CA 54.206 54.206 58.722 -4.516 RESID 136 (C): CB 26.851 26.851 28.736 -1.885 RESID 136 (C): H 7.675 7.675 7.625 0.050 RESID 137 (G): N 106.852 106.852 107.758 -0.906 RESID 137 (G): C 171.901 171.901 174.153 -2.252 RESID 137 (G): CA 43.718 43.718 45.774 -2.056 RESID 137 (G): H 7.829 7.829 7.709 0.120 RESID 138 (F): N 120.603 120.603 122.070 -1.467 RESID 138 (F): HA 4.484 4.484 4.684 -0.200 RESID 138 (F): C 171.363 171.363 174.522 -3.159 RESID 138 (F): CA 55.646 55.646 57.209 -1.563 RESID 138 (F): CB 38.335 38.335 39.464 -1.129 RESID 138 (F): H 7.339 7.339 7.985 -0.646 RESID 139 (D): N 133.493 133.493 128.348 5.145 RESID 139 (D): HA 4.649 4.649 4.562 0.087 RESID 139 (D): C 173.524 173.524 176.063 -2.539 RESID 139 (D): CA 49.009 49.009 51.851 -2.842 RESID 139 (D): CB 39.445 39.445 41.634 -2.189 RESID 139 (D): H 10.624 10.624 7.930 2.694 RESID 140 (K): N 124.540 124.540 125.463 -0.923 RESID 140 (K): HA 3.972 3.972 3.711 0.261 RESID 140 (K): C 174.182 174.182 177.350 -3.168 RESID 140 (K): CA 55.738 55.738 57.775 -2.037 RESID 140 (K): CB 29.829 29.829 31.378 -1.548 RESID 140 (K): H 8.858 8.858 8.273 0.585 RESID 141 (T): N 109.766 109.766 108.773 0.993 RESID 141 (T): HA 4.200 4.200 4.267 -0.067 RESID 141 (T): C 172.694 172.694 175.701 -3.007 RESID 141 (T): CA 60.690 60.690 63.738 -3.048 RESID 141 (T): CB 66.700 66.700 69.422 -2.722 RESID 141 (T): H 8.477 8.477 8.356 0.121 RESID 142 (K): N 118.834 118.834 119.387 -0.553 RESID 142 (K): HA 4.293 4.293 4.307 -0.014 RESID 142 (K): C 173.009 173.009 176.210 -3.201 RESID 142 (K): CA 53.557 53.557 57.434 -3.877 RESID 142 (K): CB 33.173 33.173 34.420 -1.247 RESID 142 (K): H 7.078 7.078 7.527 -0.449 RESID 143 (H): N 121.743 121.743 117.113 4.630 RESID 143 (H): HA 5.411 5.411 5.115 0.296 RESID 143 (H): C 170.614 170.614 173.220 -2.606 RESID 143 (H): CA 51.177 51.177 54.994 -3.817 RESID 143 (H): CB 33.980 33.980 34.090 -0.110 RESID 143 (H): H 8.044 8.044 8.185 -0.141 RESID 144 (D): N 118.538 118.538 119.550 -1.012 RESID 144 (D): HA 5.194 5.194 5.336 -0.142 RESID 144 (D): C 171.326 171.326 174.393 -3.067 RESID 144 (D): CA 50.729 50.729 52.791 -2.062 RESID 144 (D): CB 44.169 44.169 45.274 -1.105 RESID 144 (D): H 9.037 9.037 9.252 -0.215 RESID 145 (L): N 123.222 123.222 123.814 -0.592 RESID 145 (L): HA 5.195 5.195 5.214 -0.019 RESID 145 (L): C 172.097 172.097 174.701 -2.604 RESID 145 (L): CA 50.489 50.489 53.837 -3.348 RESID 145 (L): CB 42.073 42.073 45.013 -2.939 RESID 145 (L): H 9.211 9.211 8.884 0.327 RESID 146 (Y): N 124.523 124.523 125.347 -0.824 RESID 146 (Y): HA 5.125 5.125 5.585 -0.460 RESID 146 (Y): C 172.960 172.960 174.554 -1.594 RESID 146 (Y): CA 54.224 54.224 56.225 -2.001 RESID 146 (Y): CB 39.521 39.521 42.034 -2.513 RESID 146 (Y): H 9.729 9.729 9.290 0.439 RESID 147 (Y): N 120.278 120.278 122.609 -2.331 RESID 147 (Y): HA 4.981 4.981 4.976 0.005 RESID 147 (Y): C 172.603 172.603 174.946 -2.343 RESID 147 (Y): CA 53.023 53.023 56.113 -3.090 RESID 147 (Y): CB 37.861 37.861 42.415 -4.554 RESID 147 (Y): H 8.847 8.847 9.286 -0.439 RESID 148 (N): N 127.571 127.571 127.772 -0.201 RESID 148 (N): HA 3.931 3.931 4.029 -0.098 RESID 148 (N): C 171.666 171.666 174.855 -3.189 RESID 148 (N): CA 52.146 52.146 53.856 -1.710 RESID 148 (N): CB 33.744 33.744 37.352 -3.608 RESID 148 (N): H 9.240 9.240 9.148 0.092 RESID 149 (M): N 114.800 114.800 109.502 5.298 RESID 149 (M): HA 4.332 4.332 4.184 0.148 RESID 149 (M): C 172.569 172.569 175.152 -2.583 RESID 149 (M): CA 53.375 53.375 57.182 -3.807 RESID 149 (M): CB 29.579 29.579 31.332 -1.753 RESID 149 (M): H 8.435 8.435 8.269 0.166 RESID 150 (D): N 120.771 120.771 120.056 0.715 RESID 150 (D): HA 4.901 4.901 5.079 -0.178 RESID 150 (D): C 171.523 171.523 174.418 -2.895 RESID 150 (D): CA 50.774 50.774 52.670 -1.896 RESID 150 (D): CB 40.618 40.618 44.249 -3.631 RESID 150 (D): H 8.049 8.049 7.823 0.226 RESID 151 (I): N 122.426 122.426 121.229 1.197 RESID 151 (I): HA 3.432 3.432 3.671 -0.239 RESID 151 (I): C 173.911 173.911 175.907 -1.996 RESID 151 (I): CA 58.923 58.923 61.359 -2.436 RESID 151 (I): CB 36.323 36.323 38.080 -1.757 RESID 151 (I): H 8.167 8.167 8.265 -0.098 RESID 152 (L): N 130.060 130.060 129.563 0.497 RESID 152 (L): HA 4.347 4.347 4.372 -0.025 RESID 152 (L): C 171.941 171.941 175.519 -3.578 RESID 152 (L): CA 50.434 50.434 53.593 -3.159 RESID 152 (L): CB 39.131 39.131 41.471 -2.340 RESID 152 (L): H 8.879 8.879 8.669 0.210 RESID 153 (D): N 123.724 123.724 124.502 -0.778 RESID 153 (D): HA 4.401 4.401 4.477 -0.076 RESID 153 (D): C 173.776 173.776 177.251 -3.475 RESID 153 (D): CA 51.498 51.498 54.200 -2.702 RESID 153 (D): CB 39.232 39.232 42.018 -2.786 RESID 153 (D): H 8.263 8.263 8.072 0.191 RESID 154 (S): N 118.520 118.520 122.108 -3.588 RESID 154 (S): HA 3.946 3.946 4.268 -0.322 RESID 154 (S): C 171.147 171.147 175.092 -3.945 RESID 154 (S): CA 57.414 57.414 60.305 -2.891 RESID 154 (S): CB 60.625 60.625 62.904 -2.279 RESID 154 (S): H 8.148 8.148 8.810 -0.662 RESID 155 (N): N 117.858 117.858 118.906 -1.048 RESID 155 (N): HA 4.669 4.669 4.756 -0.087 RESID 155 (N): C 173.214 173.214 174.689 -1.475 RESID 155 (N): CA 50.617 50.617 52.498 -1.881 RESID 155 (N): CB 36.386 36.386 39.555 -3.169 RESID 155 (N): H 8.447 8.447 8.248 0.199 RESID 156 (R): N 120.412 120.412 119.594 0.818 RESID 156 (R): HA 4.275 4.275 4.262 0.013 RESID 156 (R): C 173.254 173.254 176.042 -2.788 RESID 156 (R): CA 54.165 54.165 56.999 -2.834 RESID 156 (R): CB 28.513 28.513 30.502 -1.989 RESID 156 (R): H 7.573 7.573 7.613 -0.040 RESID 157 (T): N 111.331 111.331 111.945 -0.614 RESID 157 (T): HA 4.299 4.299 4.469 -0.170 RESID 157 (T): C 171.802 171.802 174.353 -2.551 RESID 157 (T): CA 58.545 58.545 60.563 -2.018 RESID 157 (T): CB 66.406 66.406 68.519 -2.113 RESID 157 (T): H 8.074 8.074 8.285 -0.211 RESID 158 (Q): N 121.132 121.132 121.403 -0.271 RESID 158 (Q): HA 4.300 4.300 4.516 -0.216 RESID 158 (Q): C 171.791 171.791 174.859 -3.068 RESID 158 (Q): CA 54.040 54.040 55.613 -1.573 RESID 158 (Q): CB 28.518 28.518 30.675 -2.157 RESID 158 (Q): H 7.212 7.212 7.739 -0.527 RESID 159 (S): N 116.035 116.035 114.666 1.369 RESID 159 (S): HA 4.914 4.914 4.971 -0.057 RESID 159 (S): C 172.686 172.686 176.592 -3.906 RESID 159 (S): CA 53.828 53.828 57.294 -3.466 RESID 159 (S): CB 63.291 63.291 64.753 -1.462 RESID 159 (S): H 8.675 8.675 8.912 -0.237 RESID 160 (L): N 117.232 117.232 124.344 -7.112 RESID 160 (L): HA 3.750 3.750 3.841 -0.091 RESID 160 (L): C 176.536 176.536 178.036 -1.500 RESID 160 (L): CA 55.384 55.384 58.171 -2.787 RESID 160 (L): CB 36.695 36.695 41.357 -4.662 RESID 160 (L): H 8.165 8.165 8.929 -0.764 RESID 161 (K): N 117.371 117.371 119.315 -1.944 RESID 161 (K): HA 3.996 3.996 3.911 0.085 RESID 161 (K): C 177.885 177.885 178.607 -0.722 RESID 161 (K): CA 56.215 56.215 59.319 -3.104 RESID 161 (K): CB 30.046 30.046 32.338 -2.292 RESID 161 (K): H 8.279 8.279 8.102 0.177 RESID 162 (E): N 121.556 121.556 118.188 3.368 RESID 162 (E): HA 3.888 3.888 4.109 -0.221 RESID 162 (E): C 175.783 175.783 178.099 -2.316 RESID 162 (E): CA 56.189 56.189 58.323 -2.134 RESID 162 (E): CB 27.097 27.097 29.507 -2.410 RESID 162 (E): H 7.785 7.785 7.653 0.132 RESID 163 (L): N 118.309 118.309 118.538 -0.229 RESID 163 (L): HA 4.077 4.077 4.344 -0.267 RESID 163 (L): C 174.035 174.035 177.786 -3.751 RESID 163 (L): CA 52.855 52.855 55.151 -2.296 RESID 163 (L): CB 39.739 39.739 42.177 -2.438 RESID 163 (L): H 7.761 7.761 7.443 0.318 RESID 164 (G): N 105.113 105.113 106.486 -1.373 RESID 164 (G): C 171.419 171.419 174.575 -3.156 RESID 164 (G): CA 42.400 42.400 45.368 -2.968 RESID 164 (G): H 7.541 7.541 7.485 0.056 RESID 165 (L): N 119.694 119.694 117.899 1.795 RESID 165 (L): HA 4.099 4.099 4.546 -0.447 RESID 165 (L): C 173.046 173.046 174.826 -1.780 RESID 165 (L): CA 53.143 53.143 54.832 -1.689 RESID 165 (L): CB 39.851 39.851 42.512 -2.661 RESID 165 (L): H 7.092 7.092 6.897 0.195 RESID 166 (K): N 120.238 120.238 117.891 2.347 RESID 166 (K): HA 4.479 4.479 4.569 -0.090 RESID 166 (K): C 172.130 172.130 177.247 -5.117 RESID 166 (K): CA 51.673 51.673 54.719 -3.046 RESID 166 (K): CB 32.767 32.767 34.906 -2.139 RESID 166 (K): H 8.762 8.762 7.685 1.077 RESID 167 (T): N 112.584 112.584 113.752 -1.168 RESID 167 (T): HA 4.099 4.099 4.222 -0.123 RESID 167 (T): C 171.075 171.075 174.636 -3.561 RESID 167 (T): CA 61.596 61.596 64.396 -2.800 RESID 167 (T): CB 66.846 66.846 68.629 -1.783 RESID 167 (T): H 8.193 8.193 8.669 -0.476 RESID 168 (D): N 120.502 120.502 118.491 2.011 RESID 168 (D): HA 4.449 4.449 4.711 -0.262 RESID 168 (D): C 172.811 172.811 175.436 -2.625 RESID 168 (D): CA 53.643 53.643 54.443 -0.800 RESID 168 (D): CB 36.760 36.760 40.884 -4.124 RESID 168 (D): H 8.875 8.875 8.174 0.701 RESID 169 (D): N 121.364 121.364 120.569 0.795 RESID 169 (D): HA 4.816 4.816 4.768 0.048 RESID 169 (D): C 171.282 171.282 174.703 -3.421 RESID 169 (D): CA 52.436 52.436 53.576 -1.140 RESID 169 (D): CB 40.506 40.506 43.650 -3.144 RESID 169 (D): H 7.871 7.871 8.093 -0.222 RESID 170 (L): N 121.018 121.018 120.390 0.628 RESID 170 (L): HA 5.205 5.205 5.075 0.130 RESID 170 (L): C 173.496 173.496 175.020 -1.524 RESID 170 (L): CA 50.766 50.766 54.422 -3.656 RESID 170 (L): CB 42.906 42.906 45.323 -2.417 RESID 170 (L): H 8.097 8.097 8.244 -0.147 RESID 171 (L): N 124.862 124.862 124.684 0.178 RESID 171 (L): HA 5.173 5.173 5.137 0.036 RESID 171 (L): C 172.309 172.309 175.560 -3.251 RESID 171 (L): CA 50.683 50.683 52.765 -2.082 RESID 171 (L): CB 42.003 42.003 43.945 -1.942 RESID 171 (L): H 8.832 8.832 9.032 -0.200 RESID 172 (L): N 120.993 120.993 121.955 -0.962 RESID 172 (L): HA 5.442 5.442 5.286 0.156 RESID 172 (L): C 173.470 173.470 176.240 -2.770 RESID 172 (L): CA 50.643 50.643 53.469 -2.826 RESID 172 (L): CB 42.887 42.887 45.017 -2.130 RESID 172 (L): H 8.749 8.749 8.734 0.015 RESID 173 (I): N 122.853 122.853 123.497 -0.644 RESID 173 (I): HA 4.767 4.767 4.836 -0.069 RESID 173 (I): C 172.167 172.167 174.811 -2.644 RESID 173 (I): CA 58.772 58.772 59.734 -0.962 RESID 173 (I): CB 37.255 37.255 36.993 0.262 RESID 173 (I): H 8.995 8.995 8.865 0.130 RESID 174 (R): N 123.857 123.857 127.555 -3.698 RESID 174 (R): HA 4.677 4.677 4.775 -0.098 RESID 174 (R): C 172.976 172.976 174.824 -1.848 RESID 174 (R): CA 51.432 51.432 53.828 -2.396 RESID 174 (R): CB 32.071 32.071 34.594 -2.523 RESID 174 (R): H 8.719 8.719 9.084 -0.365 RESID 175 (G): N 107.316 107.316 106.861 0.455 RESID 175 (G): C 171.907 171.907 174.230 -2.323 RESID 175 (G): CA 42.856 42.856 43.911 -1.055 RESID 175 (G): H 8.819 8.819 8.675 0.144 RESID 176 (K): N 123.236 123.236 122.592 0.644 RESID 176 (K): HA 4.186 4.186 4.380 -0.194 RESID 176 (K): C 174.264 174.264 176.925 -2.661 RESID 176 (K): CA 54.457 54.457 57.870 -3.413 RESID 176 (K): CB 30.881 30.881 33.198 -2.317 RESID 176 (K): H 7.892 7.892 8.589 -0.697 RESID 177 (I): N 123.107 123.107 116.324 6.783 RESID 177 (I): HA 4.125 4.125 4.190 -0.065 RESID 177 (I): C 173.624 173.624 175.931 -2.307 RESID 177 (I): CA 58.457 58.457 61.249 -2.792 RESID 177 (I): CB 35.974 35.974 40.094 -4.120 RESID 177 (I): H 8.336 8.336 7.463 0.873 RESID 178 (S): N 119.794 119.794 119.590 0.204 RESID 178 (S): HA 4.412 4.412 4.307 0.105 RESID 178 (S): C 171.390 171.390 173.566 -2.176 RESID 178 (S): CA 55.133 55.133 59.954 -4.821 RESID 178 (S): CB 61.209 61.209 63.521 -2.312 RESID 178 (S): H 8.321 8.321 7.762 0.559 RESID 179 (N): N 121.785 121.785 125.320 -3.535 RESID 179 (N): HA 4.739 4.739 4.935 -0.196 RESID 179 (N): C 171.591 171.591 173.534 -1.943 RESID 179 (N): CA 50.627 50.627 52.617 -1.990 RESID 179 (N): CB 36.475 36.475 39.858 -3.384 RESID 179 (N): H 8.434 8.434 8.626 -0.192 N HA C CA CB H RESID 97 (E): 4.290 -0.406 -1.072 -1.465 -3.917 0.078 RESID 98 (G): 2.185 ----- -2.275 -3.274 ----- 0.095 RESID 99 (R): 2.125 -0.312 -1.991 -2.755 -2.340 -0.004 RESID 100 (H): 3.618 -0.218 -2.728 -2.093 -3.613 0.927 RESID 101 (M): -0.374 -0.213 -3.295 -2.488 -2.983 0.173 RESID 102 (D): -0.610 0.188 -2.143 -2.920 -1.911 0.050 RESID 103 (L): -2.694 0.430 -3.378 -3.053 0.134 0.132 RESID 104 (T): -3.318 0.116 -4.130 -3.152 -2.000 0.031 RESID 105 (I): -2.001 0.432 -2.937 -2.917 -1.627 0.762 RESID 106 (S): -0.507 0.024 -2.307 -4.442 -4.989 -0.188 RESID 107 (N): 1.783 0.017 -2.518 -2.542 -2.228 -0.269 RESID 108 (E): -0.714 -0.025 -2.084 -3.422 -1.836 0.501 RESID 109 (L): 2.499 0.006 -1.101 -2.501 -4.522 0.834 RESID 110 (T): -0.209 -0.161 -2.006 -3.616 -3.516 -0.269 RESID 111 (G): 1.856 ----- -3.362 -2.203 ----- -0.226 RESID 112 (E): -1.485 -0.288 -3.570 -2.360 -1.326 -0.311 RESID 113 (I): 1.623 0.302 -3.878 -2.158 -1.551 -0.268 RESID 114 (Y): 1.948 -0.012 -4.776 -2.787 -2.085 0.346 RESID 115 (G): 2.002 ----- -3.415 -3.105 ----- -0.290 RESID 116 (P): ----- 0.192 -2.335 -3.382 -0.114 ----- RESID 117 (I): 2.276 -0.165 -4.259 -2.646 -2.932 0.923 RESID 118 (E): -1.403 0.505 -2.243 -3.624 -2.071 -0.386 RESID 119 (V): -0.156 0.043 -2.019 -3.623 -3.200 0.299 RESID 120 (S): -0.425 -0.874 -2.664 -2.395 -4.676 -0.504 RESID 121 (E): 2.232 -0.026 -5.413 -3.671 -2.862 -0.178 RESID 122 (D): -3.681 -0.026 -3.074 -2.889 -2.194 -0.629 RESID 123 (M): 1.660 -0.312 -2.525 -2.509 -2.210 -0.075 RESID 124 (A): 0.630 -0.378 -0.460 -2.127 -3.434 0.395 RESID 125 (L): 2.589 -0.275 -2.621 -2.621 -4.534 -0.391 RESID 126 (T): -3.107 -0.330 -1.942 -3.356 -2.620 -0.846 RESID 127 (D): -1.254 0.058 -2.142 -2.713 -2.219 -0.913 RESID 128 (L): 2.600 0.028 -2.488 -2.547 -4.042 -0.230 RESID 129 (I): 0.392 -0.485 -2.935 -3.900 -4.246 0.592 RESID 130 (A): -1.657 0.212 -1.419 -2.530 -3.312 -0.542 RESID 131 (L): 2.269 0.007 -2.477 -1.783 -2.730 -0.372 RESID 132 (L): -0.412 -0.215 -1.287 -2.932 -3.110 0.137 RESID 133 (Q): 2.712 0.410 -3.715 -3.106 -1.577 0.306 RESID 134 (A): 0.058 -0.024 -1.318 -2.029 -2.483 0.027 RESID 135 (D): -4.145 0.136 -2.240 -2.763 -2.026 -0.135 RESID 136 (C): -3.062 0.011 -3.762 -4.516 -1.885 0.050 RESID 137 (G): -0.906 ----- -2.252 -2.056 ----- 0.120 RESID 138 (F): -1.467 -0.200 -3.159 -1.563 -1.129 -0.646 RESID 139 (D): 5.145 0.087 -2.539 -2.842 -2.189 2.694 RESID 140 (K): -0.923 0.261 -3.168 -2.037 -1.548 0.585 RESID 141 (T): 0.993 -0.067 -3.007 -3.048 -2.722 0.121 RESID 142 (K): -0.553 -0.014 -3.201 -3.877 -1.247 -0.449 RESID 143 (H): 4.630 0.296 -2.606 -3.817 -0.110 -0.141 RESID 144 (D): -1.012 -0.142 -3.067 -2.062 -1.105 -0.215 RESID 145 (L): -0.592 -0.019 -2.604 -3.348 -2.939 0.327 RESID 146 (Y): -0.824 -0.460 -1.594 -2.001 -2.513 0.439 RESID 147 (Y): -2.331 0.005 -2.343 -3.090 -4.554 -0.439 RESID 148 (N): -0.201 -0.098 -3.189 -1.710 -3.608 0.092 RESID 149 (M): 5.298 0.148 -2.583 -3.807 -1.753 0.166 RESID 150 (D): 0.715 -0.178 -2.895 -1.896 -3.631 0.226 RESID 151 (I): 1.197 -0.239 -1.996 -2.436 -1.757 -0.098 RESID 152 (L): 0.497 -0.025 -3.578 -3.159 -2.340 0.210 RESID 153 (D): -0.778 -0.076 -3.475 -2.702 -2.786 0.191 RESID 154 (S): -3.588 -0.322 -3.945 -2.891 -2.279 -0.662 RESID 155 (N): -1.048 -0.087 -1.475 -1.881 -3.169 0.199 RESID 156 (R): 0.818 0.013 -2.788 -2.834 -1.989 -0.040 RESID 157 (T): -0.614 -0.170 -2.551 -2.018 -2.113 -0.211 RESID 158 (Q): -0.271 -0.216 -3.068 -1.573 -2.157 -0.527 RESID 159 (S): 1.369 -0.057 -3.906 -3.466 -1.462 -0.237 RESID 160 (L): -7.112 -0.091 -1.500 -2.787 -4.662 -0.764 RESID 161 (K): -1.944 0.085 -0.722 -3.104 -2.292 0.177 RESID 162 (E): 3.368 -0.221 -2.316 -2.134 -2.410 0.132 RESID 163 (L): -0.229 -0.267 -3.751 -2.296 -2.438 0.318 RESID 164 (G): -1.373 ----- -3.156 -2.968 ----- 0.056 RESID 165 (L): 1.795 -0.447 -1.780 -1.689 -2.661 0.195 RESID 166 (K): 2.347 -0.090 -5.117 -3.046 -2.139 1.077 RESID 167 (T): -1.168 -0.123 -3.561 -2.800 -1.783 -0.476 RESID 168 (D): 2.011 -0.262 -2.625 -0.800 -4.124 0.701 RESID 169 (D): 0.795 0.048 -3.421 -1.140 -3.144 -0.222 RESID 170 (L): 0.628 0.130 -1.524 -3.656 -2.417 -0.147 RESID 171 (L): 0.178 0.036 -3.251 -2.082 -1.942 -0.200 RESID 172 (L): -0.962 0.156 -2.770 -2.826 -2.130 0.015 RESID 173 (I): -0.644 -0.069 -2.644 -0.962 0.262 0.130 RESID 174 (R): -3.698 -0.098 -1.848 -2.396 -2.523 -0.365 RESID 175 (G): 0.455 ----- -2.323 -1.055 ----- 0.144 RESID 176 (K): 0.644 -0.194 -2.661 -3.413 -2.317 -0.697 RESID 177 (I): 6.783 -0.065 -2.307 -2.792 -4.120 0.873 RESID 178 (S): 0.204 0.105 -2.176 -4.821 -2.312 0.559 RESID 179 (N): -3.535 -0.196 -1.943 -1.990 -3.384 -0.192 DATA CS_STAT_INFO N RMS: 2.357 ppm Count: 83 Average Difference: -0.209 +/- 2.362 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 90 Average Difference: 0.061 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 2.823 ppm Count: 84 Average Difference: 2.669 +/- 0.927 ppm DATA CS_STAT_INFO CA RMS: 2.796 ppm Count: 84 Average Difference: 2.679 +/- 0.803 ppm DATA CS_STAT_INFO CB RMS: 2.764 ppm Count: 78 Average Difference: 2.537 +/- 1.105 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 83 Average Difference: -0.039 +/- 0.521 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 119.203 4.166 RESID 96 (I): HA 4.028 4.028 4.353 -0.325 RESID 96 (I): C 173.090 173.090 175.118 -2.028 RESID 96 (I): CA 58.179 58.179 59.579 -1.400 RESID 96 (I): CB 35.986 35.986 40.407 -4.421 RESID 96 (I): H 7.966 7.966 7.612 0.354 RESID 97 (E): N 125.407 125.407 122.388 3.019 RESID 97 (E): HA 4.223 4.223 4.398 -0.175 RESID 97 (E): C 173.962 173.962 175.680 -1.718 RESID 97 (E): CA 53.771 53.771 56.002 -2.231 RESID 97 (E): CB 27.694 27.694 30.155 -2.461 RESID 97 (E): H 8.445 8.445 8.413 0.032 RESID 98 (G): N 110.529 110.529 109.087 1.442 RESID 98 (G): C 171.069 171.069 174.240 -3.171 RESID 98 (G): CA 42.322 42.322 45.115 -2.793 RESID 98 (G): H 8.333 8.333 8.495 -0.162 RESID 99 (R): N 120.647 120.647 122.587 -1.940 RESID 99 (R): HA 4.193 4.193 4.588 -0.395 RESID 99 (R): C 173.490 173.490 175.372 -1.882 RESID 99 (R): CA 53.749 53.749 55.785 -2.036 RESID 99 (R): CB 27.949 27.949 29.047 -1.098 RESID 99 (R): H 8.388 8.388 8.493 -0.105 RESID 100 (H): N 120.797 120.797 118.697 2.100 RESID 100 (H): HA 5.215 5.215 5.490 -0.275 RESID 100 (H): C 170.919 170.919 173.158 -2.239 RESID 100 (H): CA 51.853 51.853 54.776 -2.922 RESID 100 (H): CB 28.876 28.876 33.530 -4.654 RESID 100 (H): H 8.427 8.427 7.917 0.510 RESID 101 (M): N 118.999 118.999 119.554 -0.555 RESID 101 (M): HA 4.600 4.600 4.815 -0.215 RESID 101 (M): C 170.000 170.000 173.363 -3.363 RESID 101 (M): CA 51.785 51.785 54.413 -2.628 RESID 101 (M): CB 33.540 33.540 36.712 -3.172 RESID 101 (M): H 9.123 9.123 8.933 0.190 RESID 102 (D): N 122.054 122.054 121.277 0.777 RESID 102 (D): HA 5.491 5.491 5.524 -0.033 RESID 102 (D): C 173.413 173.413 175.435 -2.022 RESID 102 (D): CA 50.320 50.320 53.638 -3.318 RESID 102 (D): CB 39.722 39.722 43.757 -4.035 RESID 102 (D): H 8.469 8.469 8.408 0.061 RESID 103 (L): N 122.521 122.521 125.480 -2.959 RESID 103 (L): HA 5.046 5.046 4.932 0.114 RESID 103 (L): C 173.374 173.374 176.067 -2.693 RESID 103 (L): CA 50.607 50.607 53.642 -3.035 RESID 103 (L): CB 43.482 43.482 45.777 -2.295 RESID 103 (L): H 8.906 8.906 8.812 0.094 RESID 104 (T): N 118.388 118.388 120.101 -1.713 RESID 104 (T): HA 4.742 4.742 4.868 -0.126 RESID 104 (T): C 169.447 169.447 173.309 -3.862 RESID 104 (T): CA 59.633 59.633 61.607 -1.974 RESID 104 (T): CB 67.582 67.582 70.535 -2.953 RESID 104 (T): H 8.252 8.252 8.331 -0.079 RESID 105 (I): N 125.507 125.507 126.161 -0.654 RESID 105 (I): HA 5.101 5.101 4.755 0.346 RESID 105 (I): C 172.181 172.181 174.727 -2.546 RESID 105 (I): CA 55.943 55.943 59.201 -3.258 RESID 105 (I): CB 37.062 37.062 39.277 -2.215 RESID 105 (I): H 8.899 8.899 8.476 0.423 RESID 106 (S): N 121.089 121.089 121.805 -0.716 RESID 106 (S): HA 5.069 5.069 4.922 0.147 RESID 106 (S): C 170.721 170.721 173.106 -2.385 RESID 106 (S): CA 52.959 52.959 56.661 -3.702 RESID 106 (S): CB 61.679 61.679 64.809 -3.130 RESID 106 (S): H 9.002 9.002 9.209 -0.207 RESID 107 (N): N 125.868 125.868 127.816 -1.948 RESID 107 (N): HA 4.979 4.979 4.766 0.213 RESID 107 (N): C 172.989 172.989 175.987 -2.998 RESID 107 (N): CA 49.736 49.736 53.050 -3.313 RESID 107 (N): CB 36.444 36.444 39.054 -2.610 RESID 107 (N): H 8.925 8.925 9.031 -0.106 RESID 108 (E): N 125.394 125.394 126.379 -0.985 RESID 108 (E): HA 4.056 4.056 4.165 -0.109 RESID 108 (E): C 175.116 175.116 177.397 -2.281 RESID 108 (E): CA 55.648 55.648 58.605 -2.957 RESID 108 (E): CB 27.700 27.700 29.745 -2.045 RESID 108 (E): H 8.812 8.812 8.491 0.321 RESID 109 (L): N 118.962 118.962 119.688 -0.726 RESID 109 (L): HA 4.237 4.237 4.188 0.049 RESID 109 (L): C 176.749 176.749 178.495 -1.746 RESID 109 (L): CA 54.582 54.582 56.952 -2.370 RESID 109 (L): CB 37.973 37.973 42.520 -4.547 RESID 109 (L): H 8.451 8.451 7.918 0.533 RESID 110 (T): N 106.273 106.273 107.410 -1.137 RESID 110 (T): HA 4.347 4.347 4.452 -0.105 RESID 110 (T): C 173.847 173.847 175.919 -2.072 RESID 110 (T): CA 58.381 58.381 61.849 -3.468 RESID 110 (T): CB 67.866 67.866 70.537 -2.671 RESID 110 (T): H 7.277 7.277 7.782 -0.505 RESID 111 (G): N 111.840 111.840 110.829 1.011 RESID 111 (G): C 171.299 171.299 174.325 -3.026 RESID 111 (G): CA 42.965 42.965 45.164 -2.199 RESID 111 (G): H 8.277 8.277 8.154 0.123 RESID 112 (E): N 119.781 119.781 120.682 -0.901 RESID 112 (E): HA 4.164 4.164 4.335 -0.171 RESID 112 (E): C 171.995 171.995 175.583 -3.588 RESID 112 (E): CA 53.639 53.639 55.948 -2.309 RESID 112 (E): CB 29.521 29.521 30.607 -1.086 RESID 112 (E): H 7.529 7.529 7.785 -0.256 RESID 113 (I): N 122.444 122.444 123.026 -0.582 RESID 113 (I): HA 4.703 4.703 4.601 0.102 RESID 113 (I): C 172.266 172.266 176.025 -3.759 RESID 113 (I): CA 56.970 56.970 59.098 -2.128 RESID 113 (I): CB 37.026 37.026 37.703 -0.677 RESID 113 (I): H 8.171 8.171 8.311 -0.140 RESID 114 (Y): N 128.112 128.112 126.646 1.466 RESID 114 (Y): HA 4.770 4.770 4.757 0.013 RESID 114 (Y): C 171.658 171.658 176.715 -5.057 RESID 114 (Y): CA 53.773 53.773 57.391 -3.618 RESID 114 (Y): CB 38.812 38.812 40.466 -1.654 RESID 114 (Y): H 9.437 9.437 9.241 0.196 RESID 115 (G): N 110.310 110.310 108.383 1.927 RESID 115 (G): C 168.928 168.928 172.568 -3.640 RESID 115 (G): CA 40.748 40.748 43.946 -3.197 RESID 115 (G): H 8.382 8.382 8.761 -0.379 RESID 116 (P): HA 4.636 4.636 4.727 -0.091 RESID 116 (P): C 173.928 173.928 176.291 -2.363 RESID 116 (P): CA 59.684 59.684 62.632 -2.948 RESID 116 (P): CB 31.606 31.606 31.908 -0.302 RESID 117 (I): N 123.634 123.634 120.674 2.960 RESID 117 (I): HA 4.341 4.341 4.549 -0.208 RESID 117 (I): C 171.195 171.195 175.170 -3.975 RESID 117 (I): CA 57.024 57.024 59.545 -2.521 RESID 117 (I): CB 37.275 37.275 40.371 -3.096 RESID 117 (I): H 9.534 9.534 8.898 0.636 RESID 118 (E): N 125.901 125.901 127.890 -1.989 RESID 118 (E): HA 5.016 5.016 4.578 0.438 RESID 118 (E): C 173.573 173.573 175.876 -2.303 RESID 118 (E): CA 52.809 52.809 56.266 -3.457 RESID 118 (E): CB 27.887 27.887 29.846 -1.959 RESID 118 (E): H 8.296 8.296 8.714 -0.418 RESID 119 (V): N 119.239 119.239 118.757 0.482 RESID 119 (V): HA 4.615 4.615 4.618 -0.003 RESID 119 (V): C 172.108 172.108 174.148 -2.040 RESID 119 (V): CA 55.743 55.743 59.412 -3.669 RESID 119 (V): CB 32.959 32.959 35.838 -2.879 RESID 119 (V): H 8.979 8.979 8.893 0.086 RESID 120 (S): N 114.845 114.845 114.964 -0.119 RESID 120 (S): HA 4.383 4.383 5.111 -0.728 RESID 120 (S): C 173.572 173.572 175.968 -2.396 RESID 120 (S): CA 54.569 54.569 56.809 -2.240 RESID 120 (S): CB 61.278 61.278 66.214 -4.936 RESID 120 (S): H 8.171 8.171 8.620 -0.449 RESID 121 (E): N 124.493 124.493 123.143 1.350 RESID 121 (E): HA 4.033 4.033 4.030 0.003 RESID 121 (E): C 171.865 171.865 177.003 -5.138 RESID 121 (E): CA 55.546 55.546 59.263 -3.717 RESID 121 (E): CB 26.688 26.688 29.549 -2.861 RESID 121 (E): H 8.474 8.474 8.784 -0.310 RESID 122 (D): N 114.875 114.875 118.109 -3.234 RESID 122 (D): HA 4.643 4.643 4.603 0.040 RESID 122 (D): C 172.956 172.956 175.900 -2.944 RESID 122 (D): CA 51.240 51.240 54.467 -3.227 RESID 122 (D): CB 38.661 38.661 40.534 -1.873 RESID 122 (D): H 7.755 7.755 8.317 -0.562 RESID 123 (M): N 122.256 122.256 120.618 1.638 RESID 123 (M): HA 3.990 3.990 4.352 -0.362 RESID 123 (M): C 172.097 172.097 174.437 -2.340 RESID 123 (M): CA 53.909 53.909 56.283 -2.374 RESID 123 (M): CB 31.724 31.724 34.217 -2.493 RESID 123 (M): H 7.401 7.401 7.445 -0.044 RESID 124 (A): N 127.989 127.989 126.281 1.708 RESID 124 (A): HA 4.185 4.185 4.610 -0.425 RESID 124 (A): C 177.582 177.582 177.632 -0.050 RESID 124 (A): CA 49.111 49.111 51.161 -2.050 RESID 124 (A): CB 16.897 16.897 20.225 -3.328 RESID 124 (A): H 8.852 8.852 8.564 0.288 RESID 125 (L): N 124.744 124.744 121.940 2.804 RESID 125 (L): HA 3.810 3.810 4.058 -0.248 RESID 125 (L): C 175.807 175.807 178.357 -2.550 RESID 125 (L): CA 55.705 55.705 58.267 -2.562 RESID 125 (L): CB 37.002 37.002 42.073 -5.071 RESID 125 (L): H 8.624 8.624 8.979 -0.355 RESID 126 (T): N 107.639 107.639 110.378 -2.739 RESID 126 (T): HA 3.747 3.747 4.031 -0.284 RESID 126 (T): C 174.479 174.479 176.102 -1.623 RESID 126 (T): CA 62.482 62.482 65.941 -3.459 RESID 126 (T): CB 65.431 65.431 67.821 -2.390 RESID 126 (T): H 7.704 7.704 8.574 -0.870 RESID 127 (D): N 121.897 121.897 123.140 -1.243 RESID 127 (D): HA 4.600 4.600 4.554 0.046 RESID 127 (D): C 175.970 175.970 178.237 -2.267 RESID 127 (D): CA 54.281 54.281 56.694 -2.413 RESID 127 (D): CB 37.779 37.779 40.078 -2.299 RESID 127 (D): H 7.020 7.020 7.460 -0.440 RESID 128 (L): N 125.095 125.095 122.468 2.627 RESID 128 (L): HA 4.093 4.093 4.041 0.052 RESID 128 (L): C 175.625 175.625 178.271 -2.646 RESID 128 (L): CA 55.275 55.275 57.835 -2.560 RESID 128 (L): CB 37.801 37.801 41.930 -4.129 RESID 128 (L): H 7.775 7.775 7.981 -0.206 RESID 129 (I): N 119.087 119.087 118.461 0.626 RESID 129 (I): HA 3.171 3.171 3.629 -0.458 RESID 129 (I): C 174.699 174.699 177.568 -2.869 RESID 129 (I): CA 61.600 61.600 65.393 -3.793 RESID 129 (I): CB 33.160 33.160 37.322 -4.162 RESID 129 (I): H 8.506 8.506 8.510 -0.004 RESID 130 (A): N 121.150 121.150 123.123 -1.973 RESID 130 (A): HA 4.229 4.229 4.051 0.178 RESID 130 (A): C 178.076 178.076 179.514 -1.438 RESID 130 (A): CA 52.675 52.675 55.221 -2.546 RESID 130 (A): CB 15.091 15.091 17.975 -2.884 RESID 130 (A): H 7.414 7.414 7.826 -0.412 RESID 131 (L): N 122.122 122.122 119.689 2.433 RESID 131 (L): HA 4.133 4.133 4.051 0.082 RESID 131 (L): C 175.953 175.953 178.506 -2.553 RESID 131 (L): CA 55.738 55.738 57.786 -2.048 RESID 131 (L): CB 39.175 39.175 42.199 -3.023 RESID 131 (L): H 7.411 7.411 7.536 -0.125 RESID 132 (L): N 118.373 118.373 118.997 -0.624 RESID 132 (L): HA 3.720 3.720 3.947 -0.227 RESID 132 (L): C 178.439 178.439 179.747 -1.308 RESID 132 (L): CA 54.750 54.750 57.692 -2.942 RESID 132 (L): CB 37.945 37.945 41.317 -3.372 RESID 132 (L): H 8.393 8.393 8.093 0.300 RESID 133 (Q): N 121.342 121.342 118.457 2.885 RESID 133 (Q): HA 4.671 4.671 4.301 0.370 RESID 133 (Q): C 174.767 174.767 178.499 -3.732 RESID 133 (Q): CA 55.942 55.942 58.791 -2.849 RESID 133 (Q): CB 26.894 26.894 28.649 -1.755 RESID 133 (Q): H 8.879 8.879 8.727 0.152 RESID 134 (A): N 121.096 121.096 121.242 -0.146 RESID 134 (A): HA 4.157 4.157 4.183 -0.026 RESID 134 (A): C 177.346 177.346 178.612 -1.266 RESID 134 (A): CA 52.093 52.093 54.077 -1.984 RESID 134 (A): CB 16.159 16.159 18.687 -2.528 RESID 134 (A): H 7.446 7.446 7.397 0.049 RESID 135 (D): N 114.176 114.176 118.681 -4.505 RESID 135 (D): HA 4.781 4.781 4.624 0.157 RESID 135 (D): C 175.627 175.627 177.841 -2.214 RESID 135 (D): CA 53.144 53.144 56.072 -2.928 RESID 135 (D): CB 40.130 40.130 42.044 -1.914 RESID 135 (D): H 8.422 8.422 8.703 -0.281 RESID 136 (C): N 114.632 114.632 117.715 -3.083 RESID 136 (C): HA 4.115 4.115 4.086 0.029 RESID 136 (C): C 171.829 171.829 175.579 -3.750 RESID 136 (C): CA 54.206 54.206 58.799 -4.593 RESID 136 (C): CB 26.851 26.851 28.514 -1.663 RESID 136 (C): H 7.675 7.675 7.658 0.017 RESID 137 (G): N 106.852 106.852 107.551 -0.699 RESID 137 (G): C 171.901 171.901 174.106 -2.205 RESID 137 (G): CA 43.718 43.718 45.788 -2.070 RESID 137 (G): H 7.829 7.829 7.672 0.157 RESID 138 (F): N 120.603 120.603 122.003 -1.400 RESID 138 (F): HA 4.484 4.484 4.660 -0.176 RESID 138 (F): C 171.363 171.363 174.525 -3.162 RESID 138 (F): CA 55.646 55.646 56.944 -1.298 RESID 138 (F): CB 38.335 38.335 39.699 -1.364 RESID 138 (F): H 7.339 7.339 7.982 -0.643 RESID 139 (D): N 133.493 133.493 129.029 4.464 RESID 139 (D): HA 4.649 4.649 4.547 0.102 RESID 139 (D): C 173.524 173.524 176.101 -2.577 RESID 139 (D): CA 49.009 49.009 52.133 -3.124 RESID 139 (D): CB 39.445 39.445 41.874 -2.429 RESID 139 (D): H 10.624 10.624 8.117 2.507 RESID 140 (K): N 124.540 124.540 126.592 -2.052 RESID 140 (K): HA 3.972 3.972 3.359 0.613 RESID 140 (K): C 174.182 174.182 177.300 -3.118 RESID 140 (K): CA 55.738 55.738 58.232 -2.494 RESID 140 (K): CB 29.829 29.829 31.947 -2.118 RESID 140 (K): H 8.858 8.858 8.381 0.477 RESID 141 (T): N 109.766 109.766 112.925 -3.159 RESID 141 (T): HA 4.200 4.200 4.309 -0.109 RESID 141 (T): C 172.694 172.694 175.157 -2.463 RESID 141 (T): CA 60.690 60.690 64.127 -3.437 RESID 141 (T): CB 66.700 66.700 69.013 -2.313 RESID 141 (T): H 8.477 8.477 8.353 0.124 RESID 142 (K): N 118.834 118.834 119.015 -0.181 RESID 142 (K): HA 4.293 4.293 4.364 -0.071 RESID 142 (K): C 173.009 173.009 175.924 -2.915 RESID 142 (K): CA 53.557 53.557 57.356 -3.799 RESID 142 (K): CB 33.173 33.173 34.395 -1.222 RESID 142 (K): H 7.078 7.078 7.426 -0.348 RESID 143 (H): N 121.743 121.743 116.733 5.010 RESID 143 (H): HA 5.411 5.411 4.907 0.504 RESID 143 (H): C 170.614 170.614 173.039 -2.425 RESID 143 (H): CA 51.177 51.177 54.728 -3.551 RESID 143 (H): CB 33.980 33.980 33.868 0.112 RESID 143 (H): H 8.044 8.044 8.036 0.008 RESID 144 (D): N 118.538 118.538 119.455 -0.917 RESID 144 (D): HA 5.194 5.194 5.260 -0.066 RESID 144 (D): C 171.326 171.326 174.431 -3.105 RESID 144 (D): CA 50.729 50.729 53.507 -2.778 RESID 144 (D): CB 44.169 44.169 44.766 -0.597 RESID 144 (D): H 9.037 9.037 9.139 -0.102 RESID 145 (L): N 123.222 123.222 123.963 -0.741 RESID 145 (L): HA 5.195 5.195 4.947 0.248 RESID 145 (L): C 172.097 172.097 174.625 -2.528 RESID 145 (L): CA 50.489 50.489 53.801 -3.312 RESID 145 (L): CB 42.073 42.073 44.419 -2.346 RESID 145 (L): H 9.211 9.211 8.655 0.556 RESID 146 (Y): N 124.523 124.523 125.494 -0.971 RESID 146 (Y): HA 5.125 5.125 5.565 -0.440 RESID 146 (Y): C 172.960 172.960 174.638 -1.678 RESID 146 (Y): CA 54.224 54.224 56.281 -2.057 RESID 146 (Y): CB 39.521 39.521 41.852 -2.331 RESID 146 (Y): H 9.729 9.729 9.267 0.462 RESID 147 (Y): N 120.278 120.278 124.238 -3.960 RESID 147 (Y): HA 4.981 4.981 4.950 0.031 RESID 147 (Y): C 172.603 172.603 175.073 -2.470 RESID 147 (Y): CA 53.023 53.023 56.189 -3.166 RESID 147 (Y): CB 37.861 37.861 42.235 -4.374 RESID 147 (Y): H 8.847 8.847 9.179 -0.332 RESID 148 (N): N 127.571 127.571 128.108 -0.537 RESID 148 (N): HA 3.931 3.931 4.117 -0.186 RESID 148 (N): C 171.666 171.666 175.009 -3.343 RESID 148 (N): CA 52.146 52.146 53.631 -1.485 RESID 148 (N): CB 33.744 33.744 37.688 -3.944 RESID 148 (N): H 9.240 9.240 9.285 -0.045 RESID 149 (M): N 114.800 114.800 110.220 4.580 RESID 149 (M): HA 4.332 4.332 4.084 0.248 RESID 149 (M): C 172.569 172.569 175.093 -2.524 RESID 149 (M): CA 53.375 53.375 56.958 -3.583 RESID 149 (M): CB 29.579 29.579 30.859 -1.280 RESID 149 (M): H 8.435 8.435 8.482 -0.047 RESID 150 (D): N 120.771 120.771 119.419 1.352 RESID 150 (D): HA 4.901 4.901 4.981 -0.080 RESID 150 (D): C 171.523 171.523 174.351 -2.828 RESID 150 (D): CA 50.774 50.774 52.169 -1.395 RESID 150 (D): CB 40.618 40.618 44.130 -3.512 RESID 150 (D): H 8.049 8.049 7.899 0.150 RESID 151 (I): N 122.426 122.426 121.443 0.983 RESID 151 (I): HA 3.432 3.432 3.578 -0.146 RESID 151 (I): C 173.911 173.911 175.100 -1.189 RESID 151 (I): CA 58.923 58.923 61.263 -2.340 RESID 151 (I): CB 36.323 36.323 37.913 -1.590 RESID 151 (I): H 8.167 8.167 8.252 -0.085 RESID 152 (L): N 130.060 130.060 128.147 1.913 RESID 152 (L): HA 4.347 4.347 4.397 -0.050 RESID 152 (L): C 171.941 171.941 175.532 -3.591 RESID 152 (L): CA 50.434 50.434 53.649 -3.215 RESID 152 (L): CB 39.131 39.131 42.572 -3.441 RESID 152 (L): H 8.879 8.879 8.474 0.405 RESID 153 (D): N 123.724 123.724 122.200 1.524 RESID 153 (D): HA 4.401 4.401 4.606 -0.205 RESID 153 (D): C 173.776 173.776 177.124 -3.348 RESID 153 (D): CA 51.498 51.498 53.597 -2.099 RESID 153 (D): CB 39.232 39.232 42.232 -3.000 RESID 153 (D): H 8.263 8.263 8.637 -0.374 RESID 154 (S): N 118.520 118.520 121.948 -3.428 RESID 154 (S): HA 3.946 3.946 4.371 -0.425 RESID 154 (S): C 171.147 171.147 174.770 -3.623 RESID 154 (S): CA 57.414 57.414 59.827 -2.413 RESID 154 (S): CB 60.625 60.625 62.902 -2.277 RESID 154 (S): H 8.148 8.148 8.803 -0.655 RESID 155 (N): N 117.858 117.858 118.890 -1.032 RESID 155 (N): HA 4.669 4.669 4.825 -0.156 RESID 155 (N): C 173.214 173.214 175.115 -1.901 RESID 155 (N): CA 50.617 50.617 52.995 -2.378 RESID 155 (N): CB 36.386 36.386 39.541 -3.155 RESID 155 (N): H 8.447 8.447 8.241 0.206 RESID 156 (R): N 120.412 120.412 120.698 -0.286 RESID 156 (R): HA 4.275 4.275 4.245 0.030 RESID 156 (R): C 173.254 173.254 175.976 -2.722 RESID 156 (R): CA 54.165 54.165 57.127 -2.962 RESID 156 (R): CB 28.513 28.513 30.608 -2.095 RESID 156 (R): H 7.573 7.573 7.639 -0.066 RESID 157 (T): N 111.331 111.331 110.173 1.158 RESID 157 (T): HA 4.299 4.299 4.494 -0.195 RESID 157 (T): C 171.802 171.802 174.531 -2.729 RESID 157 (T): CA 58.545 58.545 60.596 -2.051 RESID 157 (T): CB 66.406 66.406 68.518 -2.112 RESID 157 (T): H 8.074 8.074 8.203 -0.129 RESID 158 (Q): N 121.132 121.132 121.045 0.087 RESID 158 (Q): HA 4.300 4.300 4.400 -0.100 RESID 158 (Q): C 171.791 171.791 175.115 -3.324 RESID 158 (Q): CA 54.040 54.040 55.986 -1.946 RESID 158 (Q): CB 28.518 28.518 30.520 -2.002 RESID 158 (Q): H 7.212 7.212 7.834 -0.622 RESID 159 (S): N 116.035 116.035 114.633 1.402 RESID 159 (S): HA 4.914 4.914 4.891 0.023 RESID 159 (S): C 172.686 172.686 176.408 -3.722 RESID 159 (S): CA 53.828 53.828 57.539 -3.711 RESID 159 (S): CB 63.291 63.291 64.314 -1.022 RESID 159 (S): H 8.675 8.675 8.949 -0.274 RESID 160 (L): N 117.232 117.232 124.008 -6.776 RESID 160 (L): HA 3.750 3.750 3.844 -0.094 RESID 160 (L): C 176.536 176.536 178.174 -1.638 RESID 160 (L): CA 55.384 55.384 58.006 -2.622 RESID 160 (L): CB 36.695 36.695 41.170 -4.475 RESID 160 (L): H 8.165 8.165 8.892 -0.727 RESID 161 (K): N 117.371 117.371 119.647 -2.276 RESID 161 (K): HA 3.996 3.996 3.908 0.088 RESID 161 (K): C 177.885 177.885 178.687 -0.802 RESID 161 (K): CA 56.215 56.215 59.578 -3.363 RESID 161 (K): CB 30.046 30.046 32.329 -2.283 RESID 161 (K): H 8.279 8.279 8.264 0.015 RESID 162 (E): N 121.556 121.556 118.127 3.429 RESID 162 (E): HA 3.888 3.888 4.134 -0.246 RESID 162 (E): C 175.783 175.783 177.999 -2.216 RESID 162 (E): CA 56.189 56.189 58.227 -2.038 RESID 162 (E): CB 27.097 27.097 29.593 -2.497 RESID 162 (E): H 7.785 7.785 7.675 0.110 RESID 163 (L): N 118.309 118.309 117.399 0.910 RESID 163 (L): HA 4.077 4.077 4.367 -0.290 RESID 163 (L): C 174.035 174.035 177.376 -3.341 RESID 163 (L): CA 52.855 52.855 55.060 -2.205 RESID 163 (L): CB 39.739 39.739 42.329 -2.590 RESID 163 (L): H 7.761 7.761 7.389 0.372 RESID 164 (G): N 105.113 105.113 106.230 -1.117 RESID 164 (G): C 171.419 171.419 174.691 -3.272 RESID 164 (G): CA 42.400 42.400 45.512 -3.112 RESID 164 (G): H 7.541 7.541 7.523 0.018 RESID 165 (L): N 119.694 119.694 116.103 3.591 RESID 165 (L): HA 4.099 4.099 4.717 -0.618 RESID 165 (L): C 173.046 173.046 175.107 -2.061 RESID 165 (L): CA 53.143 53.143 54.093 -0.949 RESID 165 (L): CB 39.851 39.851 42.932 -3.082 RESID 165 (L): H 7.092 7.092 7.144 -0.052 RESID 166 (K): N 120.238 120.238 116.680 3.558 RESID 166 (K): HA 4.479 4.479 4.584 -0.105 RESID 166 (K): C 172.130 172.130 177.179 -5.049 RESID 166 (K): CA 51.673 51.673 54.888 -3.215 RESID 166 (K): CB 32.767 32.767 34.288 -1.521 RESID 166 (K): H 8.762 8.762 7.645 1.117 RESID 167 (T): N 112.584 112.584 113.988 -1.404 RESID 167 (T): HA 4.099 4.099 4.375 -0.276 RESID 167 (T): C 171.075 171.075 174.241 -3.166 RESID 167 (T): CA 61.596 61.596 63.718 -2.122 RESID 167 (T): CB 66.846 66.846 68.557 -1.711 RESID 167 (T): H 8.193 8.193 8.593 -0.400 RESID 168 (D): N 120.502 120.502 118.338 2.164 RESID 168 (D): HA 4.449 4.449 4.796 -0.347 RESID 168 (D): C 172.811 172.811 175.190 -2.379 RESID 168 (D): CA 53.643 53.643 53.720 -0.077 RESID 168 (D): CB 36.760 36.760 40.752 -3.992 RESID 168 (D): H 8.875 8.875 8.212 0.663 RESID 169 (D): N 121.364 121.364 121.597 -0.233 RESID 169 (D): HA 4.816 4.816 4.747 0.069 RESID 169 (D): C 171.282 171.282 174.962 -3.680 RESID 169 (D): CA 52.436 52.436 54.688 -2.252 RESID 169 (D): CB 40.506 40.506 42.560 -2.054 RESID 169 (D): H 7.871 7.871 7.794 0.077 RESID 170 (L): N 121.018 121.018 123.808 -2.790 RESID 170 (L): HA 5.205 5.205 5.191 0.014 RESID 170 (L): C 173.496 173.496 175.014 -1.518 RESID 170 (L): CA 50.766 50.766 54.083 -3.317 RESID 170 (L): CB 42.906 42.906 44.881 -1.975 RESID 170 (L): H 8.097 8.097 8.214 -0.117 RESID 171 (L): N 124.862 124.862 125.455 -0.593 RESID 171 (L): HA 5.173 5.173 5.125 0.048 RESID 171 (L): C 172.309 172.309 175.670 -3.361 RESID 171 (L): CA 50.683 50.683 52.846 -2.163 RESID 171 (L): CB 42.003 42.003 43.495 -1.492 RESID 171 (L): H 8.832 8.832 8.992 -0.160 RESID 172 (L): N 120.993 120.993 122.261 -1.268 RESID 172 (L): HA 5.442 5.442 5.347 0.095 RESID 172 (L): C 173.470 173.470 176.177 -2.707 RESID 172 (L): CA 50.643 50.643 53.544 -2.901 RESID 172 (L): CB 42.887 42.887 44.989 -2.102 RESID 172 (L): H 8.749 8.749 8.762 -0.013 RESID 173 (I): N 122.853 122.853 120.762 2.091 RESID 173 (I): HA 4.767 4.767 4.968 -0.201 RESID 173 (I): C 172.167 172.167 174.946 -2.779 RESID 173 (I): CA 58.772 58.772 59.346 -0.574 RESID 173 (I): CB 37.255 37.255 38.154 -0.899 RESID 173 (I): H 8.995 8.995 8.359 0.636 RESID 174 (R): N 123.857 123.857 126.628 -2.771 RESID 174 (R): HA 4.677 4.677 4.655 0.022 RESID 174 (R): C 172.976 172.976 174.658 -1.682 RESID 174 (R): CA 51.432 51.432 53.788 -2.356 RESID 174 (R): CB 32.071 32.071 35.231 -3.160 RESID 174 (R): H 8.719 8.719 9.149 -0.430 RESID 175 (G): N 107.316 107.316 107.919 -0.603 RESID 175 (G): C 171.907 171.907 173.568 -1.661 RESID 175 (G): CA 42.856 42.856 44.423 -1.567 RESID 175 (G): H 8.819 8.819 8.376 0.443 RESID 176 (K): N 123.236 123.236 124.007 -0.771 RESID 176 (K): HA 4.186 4.186 4.542 -0.356 RESID 176 (K): C 174.264 174.264 177.175 -2.911 RESID 176 (K): CA 54.457 54.457 56.640 -2.183 RESID 176 (K): CB 30.881 30.881 34.435 -3.554 RESID 176 (K): H 7.892 7.892 8.873 -0.981 RESID 177 (I): N 123.107 123.107 122.975 0.132 RESID 177 (I): HA 4.125 4.125 4.290 -0.165 RESID 177 (I): C 173.624 173.624 174.710 -1.086 RESID 177 (I): CA 58.457 58.457 61.099 -2.642 RESID 177 (I): CB 35.974 35.974 37.996 -2.022 RESID 177 (I): H 8.336 8.336 8.067 0.269 RESID 178 (S): N 119.794 119.794 119.481 0.313 RESID 178 (S): HA 4.412 4.412 4.733 -0.321 RESID 178 (S): C 171.390 171.390 173.926 -2.536 RESID 178 (S): CA 55.133 55.133 57.362 -2.229 RESID 178 (S): CB 61.209 61.209 66.010 -4.801 RESID 178 (S): H 8.321 8.321 8.254 0.067 RESID 179 (N): N 121.785 121.785 119.927 1.858 RESID 179 (N): HA 4.739 4.739 4.537 0.202 RESID 179 (N): C 171.591 171.591 174.969 -3.378 RESID 179 (N): CA 50.627 50.627 53.434 -2.807 RESID 179 (N): CB 36.475 36.475 37.990 -1.515 RESID 179 (N): H 8.434 8.434 8.701 -0.267 N HA C CA CB H RESID 97 (E): 3.019 -0.175 -1.718 -2.231 -2.461 0.032 RESID 98 (G): 1.442 ----- -3.171 -2.793 ----- -0.162 RESID 99 (R): -1.940 -0.395 -1.882 -2.036 -1.098 -0.105 RESID 100 (H): 2.100 -0.275 -2.239 -2.922 -4.654 0.510 RESID 101 (M): -0.555 -0.215 -3.363 -2.628 -3.172 0.190 RESID 102 (D): 0.777 -0.033 -2.022 -3.318 -4.035 0.061 RESID 103 (L): -2.959 0.114 -2.693 -3.035 -2.295 0.094 RESID 104 (T): -1.713 -0.126 -3.862 -1.974 -2.953 -0.079 RESID 105 (I): -0.654 0.346 -2.546 -3.258 -2.215 0.423 RESID 106 (S): -0.716 0.147 -2.385 -3.702 -3.130 -0.207 RESID 107 (N): -1.948 0.213 -2.998 -3.313 -2.610 -0.106 RESID 108 (E): -0.985 -0.109 -2.281 -2.957 -2.045 0.321 RESID 109 (L): -0.726 0.049 -1.746 -2.370 -4.547 0.533 RESID 110 (T): -1.137 -0.105 -2.072 -3.468 -2.671 -0.505 RESID 111 (G): 1.011 ----- -3.026 -2.199 ----- 0.123 RESID 112 (E): -0.901 -0.171 -3.588 -2.309 -1.086 -0.256 RESID 113 (I): -0.582 0.102 -3.759 -2.128 -0.677 -0.140 RESID 114 (Y): 1.466 0.013 -5.057 -3.618 -1.654 0.196 RESID 115 (G): 1.927 ----- -3.640 -3.197 ----- -0.379 RESID 116 (P): ----- -0.091 -2.363 -2.948 -0.302 ----- RESID 117 (I): 2.960 -0.208 -3.975 -2.521 -3.096 0.636 RESID 118 (E): -1.989 0.438 -2.303 -3.457 -1.959 -0.418 RESID 119 (V): 0.482 -0.003 -2.040 -3.669 -2.879 0.086 RESID 120 (S): -0.119 -0.728 -2.396 -2.240 -4.936 -0.449 RESID 121 (E): 1.350 0.003 -5.138 -3.717 -2.861 -0.310 RESID 122 (D): -3.234 0.040 -2.944 -3.227 -1.873 -0.562 RESID 123 (M): 1.638 -0.362 -2.340 -2.374 -2.493 -0.044 RESID 124 (A): 1.708 -0.425 -0.050 -2.050 -3.328 0.288 RESID 125 (L): 2.804 -0.248 -2.550 -2.562 -5.071 -0.355 RESID 126 (T): -2.739 -0.284 -1.623 -3.459 -2.390 -0.870 RESID 127 (D): -1.243 0.046 -2.267 -2.413 -2.299 -0.440 RESID 128 (L): 2.627 0.052 -2.646 -2.560 -4.129 -0.206 RESID 129 (I): 0.626 -0.458 -2.869 -3.793 -4.162 -0.004 RESID 130 (A): -1.973 0.178 -1.438 -2.546 -2.884 -0.412 RESID 131 (L): 2.433 0.082 -2.553 -2.048 -3.023 -0.125 RESID 132 (L): -0.624 -0.227 -1.308 -2.942 -3.372 0.300 RESID 133 (Q): 2.885 0.370 -3.732 -2.849 -1.755 0.152 RESID 134 (A): -0.146 -0.026 -1.266 -1.984 -2.528 0.049 RESID 135 (D): -4.505 0.157 -2.214 -2.928 -1.914 -0.281 RESID 136 (C): -3.083 0.029 -3.750 -4.593 -1.663 0.017 RESID 137 (G): -0.699 ----- -2.205 -2.070 ----- 0.157 RESID 138 (F): -1.400 -0.176 -3.162 -1.298 -1.364 -0.643 RESID 139 (D): 4.464 0.102 -2.577 -3.124 -2.429 2.507 RESID 140 (K): -2.052 0.613 -3.118 -2.494 -2.118 0.477 RESID 141 (T): -3.159 -0.109 -2.463 -3.437 -2.313 0.124 RESID 142 (K): -0.181 -0.071 -2.915 -3.799 -1.222 -0.348 RESID 143 (H): 5.010 0.504 -2.425 -3.551 0.112 0.008 RESID 144 (D): -0.917 -0.066 -3.105 -2.778 -0.597 -0.102 RESID 145 (L): -0.741 0.248 -2.528 -3.312 -2.346 0.556 RESID 146 (Y): -0.971 -0.440 -1.678 -2.057 -2.331 0.462 RESID 147 (Y): -3.960 0.031 -2.470 -3.166 -4.374 -0.332 RESID 148 (N): -0.537 -0.186 -3.343 -1.485 -3.944 -0.045 RESID 149 (M): 4.580 0.248 -2.524 -3.583 -1.280 -0.047 RESID 150 (D): 1.352 -0.080 -2.828 -1.395 -3.512 0.150 RESID 151 (I): 0.983 -0.146 -1.189 -2.340 -1.590 -0.085 RESID 152 (L): 1.913 -0.050 -3.591 -3.215 -3.441 0.405 RESID 153 (D): 1.524 -0.205 -3.348 -2.099 -3.000 -0.374 RESID 154 (S): -3.428 -0.425 -3.623 -2.413 -2.277 -0.655 RESID 155 (N): -1.032 -0.156 -1.901 -2.378 -3.155 0.206 RESID 156 (R): -0.286 0.030 -2.722 -2.962 -2.095 -0.066 RESID 157 (T): 1.158 -0.195 -2.729 -2.051 -2.112 -0.129 RESID 158 (Q): 0.087 -0.100 -3.324 -1.946 -2.002 -0.622 RESID 159 (S): 1.402 0.023 -3.722 -3.711 -1.022 -0.274 RESID 160 (L): -6.776 -0.094 -1.638 -2.622 -4.475 -0.727 RESID 161 (K): -2.276 0.088 -0.802 -3.363 -2.283 0.015 RESID 162 (E): 3.429 -0.246 -2.216 -2.038 -2.497 0.110 RESID 163 (L): 0.910 -0.290 -3.341 -2.205 -2.590 0.372 RESID 164 (G): -1.117 ----- -3.272 -3.112 ----- 0.018 RESID 165 (L): 3.591 -0.618 -2.061 -0.949 -3.082 -0.052 RESID 166 (K): 3.558 -0.105 -5.049 -3.215 -1.521 1.117 RESID 167 (T): -1.404 -0.276 -3.166 -2.122 -1.711 -0.400 RESID 168 (D): 2.164 -0.347 -2.379 -0.077 -3.992 0.663 RESID 169 (D): -0.233 0.069 -3.680 -2.252 -2.054 0.077 RESID 170 (L): -2.790 0.014 -1.518 -3.317 -1.975 -0.117 RESID 171 (L): -0.593 0.048 -3.361 -2.163 -1.492 -0.160 RESID 172 (L): -1.268 0.095 -2.707 -2.901 -2.102 -0.013 RESID 173 (I): 2.091 -0.201 -2.779 -0.574 -0.899 0.636 RESID 174 (R): -2.771 0.022 -1.682 -2.356 -3.160 -0.430 RESID 175 (G): -0.603 ----- -1.661 -1.567 ----- 0.443 RESID 176 (K): -0.771 -0.356 -2.911 -2.183 -3.554 -0.981 RESID 177 (I): 0.132 -0.165 -1.086 -2.642 -2.022 0.269 RESID 178 (S): 0.313 -0.321 -2.536 -2.229 -4.801 0.067 RESID 179 (N): 1.858 0.202 -3.378 -2.807 -1.515 -0.267 DATA CS_STAT_INFO N RMS: 2.243 ppm Count: 83 Average Difference: -0.018 +/- 2.257 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 90 Average Difference: 0.060 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 2.800 ppm Count: 84 Average Difference: 2.649 +/- 0.910 ppm DATA CS_STAT_INFO CA RMS: 2.742 ppm Count: 84 Average Difference: 2.632 +/- 0.775 ppm DATA CS_STAT_INFO CB RMS: 2.786 ppm Count: 78 Average Difference: 2.548 +/- 1.134 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 83 Average Difference: 0.001 +/- 0.467 ppm ############################################################################ For conformer 36: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 124.217 -0.848 RESID 96 (I): HA 4.028 4.028 4.550 -0.522 RESID 96 (I): C 173.090 173.090 175.217 -2.127 RESID 96 (I): CA 58.179 58.179 61.203 -3.024 RESID 96 (I): CB 35.986 35.986 38.416 -2.430 RESID 96 (I): H 7.966 7.966 8.631 -0.665 RESID 97 (E): N 125.407 125.407 125.415 -0.008 RESID 97 (E): HA 4.223 4.223 4.703 -0.480 RESID 97 (E): C 173.962 173.962 176.200 -2.238 RESID 97 (E): CA 53.771 53.771 55.794 -2.023 RESID 97 (E): CB 27.694 27.694 32.267 -4.573 RESID 97 (E): H 8.445 8.445 8.702 -0.257 RESID 98 (G): N 110.529 110.529 109.317 1.212 RESID 98 (G): C 171.069 171.069 173.536 -2.467 RESID 98 (G): CA 42.322 42.322 44.378 -2.056 RESID 98 (G): H 8.333 8.333 8.243 0.090 RESID 99 (R): N 120.647 120.647 120.076 0.571 RESID 99 (R): HA 4.193 4.193 4.522 -0.329 RESID 99 (R): C 173.490 173.490 174.713 -1.223 RESID 99 (R): CA 53.749 53.749 55.758 -2.009 RESID 99 (R): CB 27.949 27.949 31.174 -3.225 RESID 99 (R): H 8.388 8.388 8.419 -0.031 RESID 100 (H): N 120.797 120.797 119.255 1.542 RESID 100 (H): HA 5.215 5.215 5.391 -0.176 RESID 100 (H): C 170.919 170.919 174.580 -3.661 RESID 100 (H): CA 51.853 51.853 54.632 -2.779 RESID 100 (H): CB 28.876 28.876 33.237 -4.361 RESID 100 (H): H 8.427 8.427 7.966 0.461 RESID 101 (M): N 118.999 118.999 120.027 -1.028 RESID 101 (M): HA 4.600 4.600 4.815 -0.215 RESID 101 (M): C 170.000 170.000 173.919 -3.919 RESID 101 (M): CA 51.785 51.785 54.253 -2.468 RESID 101 (M): CB 33.540 33.540 36.319 -2.779 RESID 101 (M): H 9.123 9.123 9.126 -0.003 RESID 102 (D): N 122.054 122.054 123.384 -1.330 RESID 102 (D): HA 5.491 5.491 5.354 0.137 RESID 102 (D): C 173.413 173.413 175.468 -2.055 RESID 102 (D): CA 50.320 50.320 53.658 -3.338 RESID 102 (D): CB 39.722 39.722 42.030 -2.308 RESID 102 (D): H 8.469 8.469 8.622 -0.153 RESID 103 (L): N 122.521 122.521 125.770 -3.249 RESID 103 (L): HA 5.046 5.046 4.667 0.379 RESID 103 (L): C 173.374 173.374 176.555 -3.181 RESID 103 (L): CA 50.607 50.607 53.062 -2.454 RESID 103 (L): CB 43.482 43.482 43.874 -0.392 RESID 103 (L): H 8.906 8.906 8.776 0.130 RESID 104 (T): N 118.388 118.388 121.301 -2.913 RESID 104 (T): HA 4.742 4.742 4.694 0.048 RESID 104 (T): C 169.447 169.447 173.566 -4.119 RESID 104 (T): CA 59.633 59.633 62.711 -3.078 RESID 104 (T): CB 67.582 67.582 69.631 -2.049 RESID 104 (T): H 8.252 8.252 8.151 0.101 RESID 105 (I): N 125.507 125.507 125.524 -0.017 RESID 105 (I): HA 5.101 5.101 4.976 0.125 RESID 105 (I): C 172.181 172.181 175.070 -2.889 RESID 105 (I): CA 55.943 55.943 58.648 -2.705 RESID 105 (I): CB 37.062 37.062 39.932 -2.870 RESID 105 (I): H 8.899 8.899 8.283 0.616 RESID 106 (S): N 121.089 121.089 119.206 1.883 RESID 106 (S): HA 5.069 5.069 5.113 -0.044 RESID 106 (S): C 170.721 170.721 172.911 -2.190 RESID 106 (S): CA 52.959 52.959 56.803 -3.844 RESID 106 (S): CB 61.679 61.679 65.715 -4.035 RESID 106 (S): H 9.002 9.002 9.134 -0.132 RESID 107 (N): N 125.868 125.868 126.376 -0.508 RESID 107 (N): HA 4.979 4.979 4.812 0.167 RESID 107 (N): C 172.989 172.989 175.673 -2.684 RESID 107 (N): CA 49.736 49.736 53.111 -3.374 RESID 107 (N): CB 36.444 36.444 39.103 -2.659 RESID 107 (N): H 8.925 8.925 8.788 0.137 RESID 108 (E): N 125.394 125.394 126.910 -1.516 RESID 108 (E): HA 4.056 4.056 4.120 -0.064 RESID 108 (E): C 175.116 175.116 177.019 -1.903 RESID 108 (E): CA 55.648 55.648 58.462 -2.814 RESID 108 (E): CB 27.700 27.700 29.511 -1.810 RESID 108 (E): H 8.812 8.812 8.406 0.406 RESID 109 (L): N 118.962 118.962 118.135 0.827 RESID 109 (L): HA 4.237 4.237 4.201 0.036 RESID 109 (L): C 176.749 176.749 178.342 -1.593 RESID 109 (L): CA 54.582 54.582 56.813 -2.231 RESID 109 (L): CB 37.973 37.973 42.535 -4.562 RESID 109 (L): H 8.451 8.451 7.675 0.776 RESID 110 (T): N 106.273 106.273 107.014 -0.741 RESID 110 (T): HA 4.347 4.347 4.439 -0.092 RESID 110 (T): C 173.847 173.847 175.811 -1.964 RESID 110 (T): CA 58.381 58.381 61.705 -3.324 RESID 110 (T): CB 67.866 67.866 70.341 -2.475 RESID 110 (T): H 7.277 7.277 7.529 -0.252 RESID 111 (G): N 111.840 111.840 109.752 2.088 RESID 111 (G): C 171.299 171.299 174.648 -3.349 RESID 111 (G): CA 42.965 42.965 45.055 -2.090 RESID 111 (G): H 8.277 8.277 8.305 -0.028 RESID 112 (E): N 119.781 119.781 121.308 -1.527 RESID 112 (E): HA 4.164 4.164 4.281 -0.117 RESID 112 (E): C 171.995 171.995 175.553 -3.558 RESID 112 (E): CA 53.639 53.639 56.088 -2.449 RESID 112 (E): CB 29.521 29.521 30.472 -0.951 RESID 112 (E): H 7.529 7.529 7.725 -0.196 RESID 113 (I): N 122.444 122.444 121.355 1.089 RESID 113 (I): HA 4.703 4.703 4.302 0.401 RESID 113 (I): C 172.266 172.266 175.847 -3.581 RESID 113 (I): CA 56.970 56.970 59.143 -2.173 RESID 113 (I): CB 37.026 37.026 38.054 -1.028 RESID 113 (I): H 8.171 8.171 8.229 -0.058 RESID 114 (Y): N 128.112 128.112 126.695 1.417 RESID 114 (Y): HA 4.770 4.770 4.708 0.062 RESID 114 (Y): C 171.658 171.658 176.710 -5.052 RESID 114 (Y): CA 53.773 53.773 57.169 -3.396 RESID 114 (Y): CB 38.812 38.812 39.783 -0.971 RESID 114 (Y): H 9.437 9.437 9.014 0.423 RESID 115 (G): N 110.310 110.310 108.027 2.283 RESID 115 (G): C 168.928 168.928 172.723 -3.795 RESID 115 (G): CA 40.748 40.748 43.881 -3.133 RESID 115 (G): H 8.382 8.382 8.662 -0.280 RESID 116 (P): HA 4.636 4.636 4.479 0.157 RESID 116 (P): C 173.928 173.928 176.243 -2.315 RESID 116 (P): CA 59.684 59.684 62.736 -3.052 RESID 116 (P): CB 31.606 31.606 31.898 -0.292 RESID 117 (I): N 123.634 123.634 120.517 3.117 RESID 117 (I): HA 4.341 4.341 4.549 -0.208 RESID 117 (I): C 171.195 171.195 175.241 -4.046 RESID 117 (I): CA 57.024 57.024 59.367 -2.343 RESID 117 (I): CB 37.275 37.275 40.443 -3.168 RESID 117 (I): H 9.534 9.534 8.582 0.952 RESID 118 (E): N 125.901 125.901 126.782 -0.881 RESID 118 (E): HA 5.016 5.016 4.371 0.645 RESID 118 (E): C 173.573 173.573 175.635 -2.062 RESID 118 (E): CA 52.809 52.809 56.215 -3.406 RESID 118 (E): CB 27.887 27.887 29.661 -1.774 RESID 118 (E): H 8.296 8.296 8.609 -0.313 RESID 119 (V): N 119.239 119.239 119.556 -0.317 RESID 119 (V): HA 4.615 4.615 4.485 0.130 RESID 119 (V): C 172.108 172.108 173.864 -1.756 RESID 119 (V): CA 55.743 55.743 58.773 -3.030 RESID 119 (V): CB 32.959 32.959 35.779 -2.820 RESID 119 (V): H 8.979 8.979 8.615 0.364 RESID 120 (S): N 114.845 114.845 114.902 -0.057 RESID 120 (S): HA 4.383 4.383 5.178 -0.795 RESID 120 (S): C 173.572 173.572 176.212 -2.640 RESID 120 (S): CA 54.569 54.569 55.479 -0.910 RESID 120 (S): CB 61.278 61.278 65.363 -4.085 RESID 120 (S): H 8.171 8.171 8.676 -0.505 RESID 121 (E): N 124.493 124.493 125.081 -0.588 RESID 121 (E): HA 4.033 4.033 4.085 -0.052 RESID 121 (E): C 171.865 171.865 176.713 -4.848 RESID 121 (E): CA 55.546 55.546 59.057 -3.511 RESID 121 (E): CB 26.688 26.688 29.530 -2.842 RESID 121 (E): H 8.474 8.474 8.825 -0.351 RESID 122 (D): N 114.875 114.875 118.491 -3.616 RESID 122 (D): HA 4.643 4.643 4.787 -0.144 RESID 122 (D): C 172.956 172.956 175.632 -2.676 RESID 122 (D): CA 51.240 51.240 53.817 -2.577 RESID 122 (D): CB 38.661 38.661 41.225 -2.564 RESID 122 (D): H 7.755 7.755 7.681 0.074 RESID 123 (M): N 122.256 122.256 120.692 1.564 RESID 123 (M): HA 3.990 3.990 4.346 -0.356 RESID 123 (M): C 172.097 172.097 174.625 -2.528 RESID 123 (M): CA 53.909 53.909 56.248 -2.338 RESID 123 (M): CB 31.724 31.724 33.741 -2.017 RESID 123 (M): H 7.401 7.401 7.492 -0.090 RESID 124 (A): N 127.989 127.989 127.122 0.867 RESID 124 (A): HA 4.185 4.185 4.556 -0.371 RESID 124 (A): C 177.582 177.582 177.900 -0.318 RESID 124 (A): CA 49.111 49.111 51.320 -2.209 RESID 124 (A): CB 16.897 16.897 20.078 -3.181 RESID 124 (A): H 8.852 8.852 8.517 0.335 RESID 125 (L): N 124.744 124.744 123.275 1.469 RESID 125 (L): HA 3.810 3.810 4.074 -0.264 RESID 125 (L): C 175.807 175.807 178.154 -2.347 RESID 125 (L): CA 55.705 55.705 58.342 -2.637 RESID 125 (L): CB 37.002 37.002 41.943 -4.941 RESID 125 (L): H 8.624 8.624 9.009 -0.385 RESID 126 (T): N 107.639 107.639 109.888 -2.249 RESID 126 (T): HA 3.747 3.747 4.038 -0.291 RESID 126 (T): C 174.479 174.479 176.305 -1.826 RESID 126 (T): CA 62.482 62.482 66.081 -3.599 RESID 126 (T): CB 65.431 65.431 67.644 -2.213 RESID 126 (T): H 7.704 7.704 8.502 -0.798 RESID 127 (D): N 121.897 121.897 122.503 -0.606 RESID 127 (D): HA 4.600 4.600 4.547 0.053 RESID 127 (D): C 175.970 175.970 178.167 -2.197 RESID 127 (D): CA 54.281 54.281 56.878 -2.597 RESID 127 (D): CB 37.779 37.779 40.102 -2.322 RESID 127 (D): H 7.020 7.020 7.405 -0.385 RESID 128 (L): N 125.095 125.095 122.668 2.427 RESID 128 (L): HA 4.093 4.093 4.049 0.044 RESID 128 (L): C 175.625 175.625 178.245 -2.620 RESID 128 (L): CA 55.275 55.275 57.887 -2.612 RESID 128 (L): CB 37.801 37.801 41.894 -4.093 RESID 128 (L): H 7.775 7.775 8.201 -0.426 RESID 129 (I): N 119.087 119.087 118.577 0.510 RESID 129 (I): HA 3.171 3.171 3.671 -0.500 RESID 129 (I): C 174.699 174.699 177.657 -2.958 RESID 129 (I): CA 61.600 61.600 65.459 -3.859 RESID 129 (I): CB 33.160 33.160 37.356 -4.196 RESID 129 (I): H 8.506 8.506 8.541 -0.035 RESID 130 (A): N 121.150 121.150 123.211 -2.061 RESID 130 (A): HA 4.229 4.229 4.056 0.173 RESID 130 (A): C 178.076 178.076 179.506 -1.430 RESID 130 (A): CA 52.675 52.675 55.232 -2.557 RESID 130 (A): CB 15.091 15.091 18.029 -2.938 RESID 130 (A): H 7.414 7.414 7.838 -0.424 RESID 131 (L): N 122.122 122.122 119.828 2.294 RESID 131 (L): HA 4.133 4.133 4.023 0.110 RESID 131 (L): C 175.953 175.953 178.544 -2.591 RESID 131 (L): CA 55.738 55.738 57.868 -2.131 RESID 131 (L): CB 39.175 39.175 42.174 -2.999 RESID 131 (L): H 7.411 7.411 7.856 -0.445 RESID 132 (L): N 118.373 118.373 118.926 -0.553 RESID 132 (L): HA 3.720 3.720 3.901 -0.181 RESID 132 (L): C 178.439 178.439 179.659 -1.220 RESID 132 (L): CA 54.750 54.750 57.790 -3.040 RESID 132 (L): CB 37.945 37.945 41.358 -3.413 RESID 132 (L): H 8.393 8.393 8.343 0.050 RESID 133 (Q): N 121.342 121.342 118.516 2.826 RESID 133 (Q): HA 4.671 4.671 4.309 0.362 RESID 133 (Q): C 174.767 174.767 178.489 -3.722 RESID 133 (Q): CA 55.942 55.942 58.937 -2.995 RESID 133 (Q): CB 26.894 26.894 28.589 -1.695 RESID 133 (Q): H 8.879 8.879 8.590 0.289 RESID 134 (A): N 121.096 121.096 121.334 -0.238 RESID 134 (A): HA 4.157 4.157 4.177 -0.020 RESID 134 (A): C 177.346 177.346 178.631 -1.285 RESID 134 (A): CA 52.093 52.093 54.083 -1.990 RESID 134 (A): CB 16.159 16.159 18.621 -2.462 RESID 134 (A): H 7.446 7.446 7.379 0.067 RESID 135 (D): N 114.176 114.176 119.060 -4.884 RESID 135 (D): HA 4.781 4.781 4.652 0.129 RESID 135 (D): C 175.627 175.627 177.565 -1.938 RESID 135 (D): CA 53.144 53.144 55.817 -2.673 RESID 135 (D): CB 40.130 40.130 42.027 -1.897 RESID 135 (D): H 8.422 8.422 8.632 -0.210 RESID 136 (C): N 114.632 114.632 117.468 -2.836 RESID 136 (C): HA 4.115 4.115 4.474 -0.359 RESID 136 (C): C 171.829 171.829 175.504 -3.675 RESID 136 (C): CA 54.206 54.206 59.000 -4.794 RESID 136 (C): CB 26.851 26.851 28.262 -1.411 RESID 136 (C): H 7.675 7.675 7.590 0.085 RESID 137 (G): N 106.852 106.852 107.288 -0.436 RESID 137 (G): C 171.901 171.901 174.025 -2.124 RESID 137 (G): CA 43.718 43.718 45.611 -1.893 RESID 137 (G): H 7.829 7.829 7.850 -0.021 RESID 138 (F): N 120.603 120.603 122.097 -1.494 RESID 138 (F): HA 4.484 4.484 4.577 -0.093 RESID 138 (F): C 171.363 171.363 174.609 -3.246 RESID 138 (F): CA 55.646 55.646 56.287 -0.641 RESID 138 (F): CB 38.335 38.335 39.228 -0.893 RESID 138 (F): H 7.339 7.339 8.085 -0.746 RESID 139 (D): N 133.493 133.493 129.780 3.713 RESID 139 (D): HA 4.649 4.649 4.383 0.266 RESID 139 (D): C 173.524 173.524 176.232 -2.708 RESID 139 (D): CA 49.009 49.009 54.610 -5.601 RESID 139 (D): CB 39.445 39.445 40.702 -1.256 RESID 139 (D): H 10.624 10.624 8.307 2.317 RESID 140 (K): N 124.540 124.540 122.411 2.129 RESID 140 (K): HA 3.972 3.972 3.354 0.618 RESID 140 (K): C 174.182 174.182 176.874 -2.692 RESID 140 (K): CA 55.738 55.738 58.070 -2.332 RESID 140 (K): CB 29.829 29.829 32.071 -2.242 RESID 140 (K): H 8.858 8.858 7.557 1.301 RESID 141 (T): N 109.766 109.766 110.834 -1.068 RESID 141 (T): HA 4.200 4.200 4.317 -0.117 RESID 141 (T): C 172.694 172.694 174.765 -2.071 RESID 141 (T): CA 60.690 60.690 63.108 -2.418 RESID 141 (T): CB 66.700 66.700 68.020 -1.320 RESID 141 (T): H 8.477 8.477 7.882 0.595 RESID 142 (K): N 118.834 118.834 118.812 0.022 RESID 142 (K): HA 4.293 4.293 4.376 -0.083 RESID 142 (K): C 173.009 173.009 175.394 -2.385 RESID 142 (K): CA 53.557 53.557 56.287 -2.730 RESID 142 (K): CB 33.173 33.173 35.047 -1.875 RESID 142 (K): H 7.078 7.078 7.605 -0.527 RESID 143 (H): N 121.743 121.743 116.875 4.868 RESID 143 (H): HA 5.411 5.411 5.082 0.329 RESID 143 (H): C 170.614 170.614 173.194 -2.580 RESID 143 (H): CA 51.177 51.177 54.776 -3.599 RESID 143 (H): CB 33.980 33.980 34.740 -0.760 RESID 143 (H): H 8.044 8.044 8.234 -0.190 RESID 144 (D): N 118.538 118.538 119.195 -0.657 RESID 144 (D): HA 5.194 5.194 5.303 -0.109 RESID 144 (D): C 171.326 171.326 174.430 -3.104 RESID 144 (D): CA 50.729 50.729 53.680 -2.951 RESID 144 (D): CB 44.169 44.169 44.942 -0.773 RESID 144 (D): H 9.037 9.037 8.784 0.253 RESID 145 (L): N 123.222 123.222 123.509 -0.287 RESID 145 (L): HA 5.195 5.195 4.936 0.259 RESID 145 (L): C 172.097 172.097 174.777 -2.680 RESID 145 (L): CA 50.489 50.489 53.934 -3.445 RESID 145 (L): CB 42.073 42.073 44.221 -2.148 RESID 145 (L): H 9.211 9.211 9.075 0.136 RESID 146 (Y): N 124.523 124.523 126.393 -1.870 RESID 146 (Y): HA 5.125 5.125 5.651 -0.526 RESID 146 (Y): C 172.960 172.960 174.512 -1.552 RESID 146 (Y): CA 54.224 54.224 56.238 -2.014 RESID 146 (Y): CB 39.521 39.521 41.997 -2.476 RESID 146 (Y): H 9.729 9.729 9.245 0.484 RESID 147 (Y): N 120.278 120.278 123.788 -3.510 RESID 147 (Y): HA 4.981 4.981 4.955 0.026 RESID 147 (Y): C 172.603 172.603 174.863 -2.260 RESID 147 (Y): CA 53.023 53.023 56.227 -3.204 RESID 147 (Y): CB 37.861 37.861 42.395 -4.534 RESID 147 (Y): H 8.847 8.847 9.076 -0.229 RESID 148 (N): N 127.571 127.571 127.427 0.144 RESID 148 (N): HA 3.931 3.931 4.025 -0.094 RESID 148 (N): C 171.666 171.666 174.618 -2.952 RESID 148 (N): CA 52.146 52.146 53.804 -1.658 RESID 148 (N): CB 33.744 33.744 37.725 -3.981 RESID 148 (N): H 9.240 9.240 8.952 0.288 RESID 149 (M): N 114.800 114.800 110.294 4.506 RESID 149 (M): HA 4.332 4.332 4.219 0.113 RESID 149 (M): C 172.569 172.569 174.608 -2.039 RESID 149 (M): CA 53.375 53.375 56.822 -3.447 RESID 149 (M): CB 29.579 29.579 30.874 -1.295 RESID 149 (M): H 8.435 8.435 8.371 0.064 RESID 150 (D): N 120.771 120.771 118.715 2.056 RESID 150 (D): HA 4.901 4.901 4.816 0.085 RESID 150 (D): C 171.523 171.523 173.853 -2.330 RESID 150 (D): CA 50.774 50.774 51.987 -1.213 RESID 150 (D): CB 40.618 40.618 44.379 -3.761 RESID 150 (D): H 8.049 8.049 7.736 0.313 RESID 151 (I): N 122.426 122.426 120.825 1.601 RESID 151 (I): HA 3.432 3.432 3.742 -0.310 RESID 151 (I): C 173.911 173.911 175.908 -1.997 RESID 151 (I): CA 58.923 58.923 61.387 -2.464 RESID 151 (I): CB 36.323 36.323 38.054 -1.732 RESID 151 (I): H 8.167 8.167 8.061 0.106 RESID 152 (L): N 130.060 130.060 129.257 0.803 RESID 152 (L): HA 4.347 4.347 4.288 0.059 RESID 152 (L): C 171.941 171.941 175.941 -4.000 RESID 152 (L): CA 50.434 50.434 54.037 -3.603 RESID 152 (L): CB 39.131 39.131 42.154 -3.022 RESID 152 (L): H 8.879 8.879 8.622 0.257 RESID 153 (D): N 123.724 123.724 123.952 -0.228 RESID 153 (D): HA 4.401 4.401 4.594 -0.193 RESID 153 (D): C 173.776 173.776 177.246 -3.470 RESID 153 (D): CA 51.498 51.498 53.608 -2.110 RESID 153 (D): CB 39.232 39.232 41.769 -2.537 RESID 153 (D): H 8.263 8.263 8.607 -0.344 RESID 154 (S): N 118.520 118.520 123.935 -5.415 RESID 154 (S): HA 3.946 3.946 4.301 -0.355 RESID 154 (S): C 171.147 171.147 174.862 -3.715 RESID 154 (S): CA 57.414 57.414 60.195 -2.781 RESID 154 (S): CB 60.625 60.625 62.814 -2.189 RESID 154 (S): H 8.148 8.148 8.834 -0.686 RESID 155 (N): N 117.858 117.858 118.984 -1.126 RESID 155 (N): HA 4.669 4.669 4.663 0.006 RESID 155 (N): C 173.214 173.214 175.491 -2.277 RESID 155 (N): CA 50.617 50.617 54.034 -3.417 RESID 155 (N): CB 36.386 36.386 39.619 -3.233 RESID 155 (N): H 8.447 8.447 8.343 0.104 RESID 156 (R): N 120.412 120.412 120.119 0.293 RESID 156 (R): HA 4.275 4.275 4.325 -0.050 RESID 156 (R): C 173.254 173.254 175.401 -2.147 RESID 156 (R): CA 54.165 54.165 56.648 -2.483 RESID 156 (R): CB 28.513 28.513 30.615 -2.102 RESID 156 (R): H 7.573 7.573 7.602 -0.029 RESID 157 (T): N 111.331 111.331 116.088 -4.757 RESID 157 (T): HA 4.299 4.299 4.483 -0.184 RESID 157 (T): C 171.802 171.802 174.630 -2.828 RESID 157 (T): CA 58.545 58.545 61.073 -2.528 RESID 157 (T): CB 66.406 66.406 68.438 -2.032 RESID 157 (T): H 8.074 8.074 8.422 -0.348 RESID 158 (Q): N 121.132 121.132 120.355 0.777 RESID 158 (Q): HA 4.300 4.300 4.282 0.018 RESID 158 (Q): C 171.791 171.791 175.147 -3.356 RESID 158 (Q): CA 54.040 54.040 56.627 -2.587 RESID 158 (Q): CB 28.518 28.518 30.253 -1.735 RESID 158 (Q): H 7.212 7.212 7.985 -0.773 RESID 159 (S): N 116.035 116.035 114.656 1.379 RESID 159 (S): HA 4.914 4.914 4.924 -0.010 RESID 159 (S): C 172.686 172.686 176.627 -3.941 RESID 159 (S): CA 53.828 53.828 57.890 -4.062 RESID 159 (S): CB 63.291 63.291 64.091 -0.800 RESID 159 (S): H 8.675 8.675 8.946 -0.271 RESID 160 (L): N 117.232 117.232 124.367 -7.135 RESID 160 (L): HA 3.750 3.750 3.907 -0.157 RESID 160 (L): C 176.536 176.536 178.269 -1.733 RESID 160 (L): CA 55.384 55.384 58.448 -3.064 RESID 160 (L): CB 36.695 36.695 40.750 -4.055 RESID 160 (L): H 8.165 8.165 8.553 -0.388 RESID 161 (K): N 117.371 117.371 117.632 -0.261 RESID 161 (K): HA 3.996 3.996 4.087 -0.091 RESID 161 (K): C 177.885 177.885 178.414 -0.529 RESID 161 (K): CA 56.215 56.215 58.714 -2.498 RESID 161 (K): CB 30.046 30.046 31.979 -1.933 RESID 161 (K): H 8.279 8.279 7.994 0.285 RESID 162 (E): N 121.556 121.556 119.398 2.158 RESID 162 (E): HA 3.888 3.888 4.156 -0.268 RESID 162 (E): C 175.783 175.783 177.837 -2.054 RESID 162 (E): CA 56.189 56.189 58.219 -2.030 RESID 162 (E): CB 27.097 27.097 29.448 -2.351 RESID 162 (E): H 7.785 7.785 7.784 0.001 RESID 163 (L): N 118.309 118.309 117.139 1.170 RESID 163 (L): HA 4.077 4.077 4.384 -0.307 RESID 163 (L): C 174.035 174.035 177.626 -3.591 RESID 163 (L): CA 52.855 52.855 55.204 -2.349 RESID 163 (L): CB 39.739 39.739 42.523 -2.784 RESID 163 (L): H 7.761 7.761 7.319 0.442 RESID 164 (G): N 105.113 105.113 106.371 -1.258 RESID 164 (G): C 171.419 171.419 174.400 -2.981 RESID 164 (G): CA 42.400 42.400 45.108 -2.708 RESID 164 (G): H 7.541 7.541 7.545 -0.004 RESID 165 (L): N 119.694 119.694 117.304 2.390 RESID 165 (L): HA 4.099 4.099 5.331 -1.232 RESID 165 (L): C 173.046 173.046 175.380 -2.334 RESID 165 (L): CA 53.143 53.143 53.739 -0.596 RESID 165 (L): CB 39.851 39.851 43.104 -3.253 RESID 165 (L): H 7.092 7.092 7.223 -0.131 RESID 166 (K): N 120.238 120.238 118.188 2.050 RESID 166 (K): HA 4.479 4.479 4.811 -0.332 RESID 166 (K): C 172.130 172.130 177.166 -5.036 RESID 166 (K): CA 51.673 51.673 54.465 -2.792 RESID 166 (K): CB 32.767 32.767 34.669 -1.902 RESID 166 (K): H 8.762 8.762 8.888 -0.126 RESID 167 (T): N 112.584 112.584 112.576 0.008 RESID 167 (T): HA 4.099 4.099 4.301 -0.202 RESID 167 (T): C 171.075 171.075 174.433 -3.358 RESID 167 (T): CA 61.596 61.596 64.240 -2.644 RESID 167 (T): CB 66.846 66.846 68.564 -1.718 RESID 167 (T): H 8.193 8.193 8.524 -0.331 RESID 168 (D): N 120.502 120.502 118.488 2.014 RESID 168 (D): HA 4.449 4.449 4.718 -0.269 RESID 168 (D): C 172.811 172.811 174.144 -1.333 RESID 168 (D): CA 53.643 53.643 52.944 0.700 RESID 168 (D): CB 36.760 36.760 41.407 -4.646 RESID 168 (D): H 8.875 8.875 8.082 0.793 RESID 169 (D): N 121.364 121.364 118.636 2.728 RESID 169 (D): HA 4.816 4.816 4.962 -0.146 RESID 169 (D): C 171.282 171.282 174.618 -3.336 RESID 169 (D): CA 52.436 52.436 53.144 -0.708 RESID 169 (D): CB 40.506 40.506 44.847 -4.341 RESID 169 (D): H 7.871 7.871 7.555 0.316 RESID 170 (L): N 121.018 121.018 120.544 0.474 RESID 170 (L): HA 5.205 5.205 5.154 0.051 RESID 170 (L): C 173.496 173.496 175.078 -1.582 RESID 170 (L): CA 50.766 50.766 53.697 -2.931 RESID 170 (L): CB 42.906 42.906 45.735 -2.829 RESID 170 (L): H 8.097 8.097 8.358 -0.261 RESID 171 (L): N 124.862 124.862 124.614 0.248 RESID 171 (L): HA 5.173 5.173 4.939 0.234 RESID 171 (L): C 172.309 172.309 175.405 -3.096 RESID 171 (L): CA 50.683 50.683 53.103 -2.421 RESID 171 (L): CB 42.003 42.003 44.144 -2.141 RESID 171 (L): H 8.832 8.832 8.975 -0.143 RESID 172 (L): N 120.993 120.993 122.288 -1.295 RESID 172 (L): HA 5.442 5.442 5.376 0.066 RESID 172 (L): C 173.470 173.470 176.140 -2.670 RESID 172 (L): CA 50.643 50.643 53.353 -2.710 RESID 172 (L): CB 42.887 42.887 45.593 -2.705 RESID 172 (L): H 8.749 8.749 8.809 -0.060 RESID 173 (I): N 122.853 122.853 120.704 2.149 RESID 173 (I): HA 4.767 4.767 4.862 -0.095 RESID 173 (I): C 172.167 172.167 175.253 -3.086 RESID 173 (I): CA 58.772 58.772 58.992 -0.220 RESID 173 (I): CB 37.255 37.255 37.289 -0.035 RESID 173 (I): H 8.995 8.995 8.456 0.539 RESID 174 (R): N 123.857 123.857 127.098 -3.241 RESID 174 (R): HA 4.677 4.677 4.715 -0.038 RESID 174 (R): C 172.976 172.976 175.908 -2.932 RESID 174 (R): CA 51.432 51.432 54.117 -2.685 RESID 174 (R): CB 32.071 32.071 33.608 -1.537 RESID 174 (R): H 8.719 8.719 9.064 -0.345 RESID 175 (G): N 107.316 107.316 107.712 -0.396 RESID 175 (G): C 171.907 171.907 173.716 -1.809 RESID 175 (G): CA 42.856 42.856 44.420 -1.564 RESID 175 (G): H 8.819 8.819 8.533 0.286 RESID 176 (K): N 123.236 123.236 125.597 -2.361 RESID 176 (K): HA 4.186 4.186 4.513 -0.327 RESID 176 (K): C 174.264 174.264 177.843 -3.579 RESID 176 (K): CA 54.457 54.457 56.695 -2.238 RESID 176 (K): CB 30.881 30.881 33.717 -2.836 RESID 176 (K): H 7.892 7.892 7.966 -0.074 RESID 177 (I): N 123.107 123.107 122.530 0.577 RESID 177 (I): HA 4.125 4.125 3.974 0.151 RESID 177 (I): C 173.624 173.624 175.755 -2.131 RESID 177 (I): CA 58.457 58.457 62.870 -4.413 RESID 177 (I): CB 35.974 35.974 37.730 -1.756 RESID 177 (I): H 8.336 8.336 8.652 -0.316 RESID 178 (S): N 119.794 119.794 121.966 -2.172 RESID 178 (S): HA 4.412 4.412 4.722 -0.310 RESID 178 (S): C 171.390 171.390 172.756 -1.366 RESID 178 (S): CA 55.133 55.133 57.610 -2.477 RESID 178 (S): CB 61.209 61.209 65.255 -4.046 RESID 178 (S): H 8.321 8.321 8.261 0.060 RESID 179 (N): N 121.785 121.785 119.128 2.657 RESID 179 (N): HA 4.739 4.739 5.120 -0.381 RESID 179 (N): C 171.591 171.591 174.005 -2.414 RESID 179 (N): CA 50.627 50.627 52.575 -1.948 RESID 179 (N): CB 36.475 36.475 39.746 -3.271 RESID 179 (N): H 8.434 8.434 8.858 -0.424 N HA C CA CB H RESID 97 (E): -0.008 -0.480 -2.238 -2.023 -4.573 -0.257 RESID 98 (G): 1.212 ----- -2.467 -2.056 ----- 0.090 RESID 99 (R): 0.571 -0.329 -1.223 -2.009 -3.225 -0.031 RESID 100 (H): 1.542 -0.176 -3.661 -2.779 -4.361 0.461 RESID 101 (M): -1.028 -0.215 -3.919 -2.468 -2.779 -0.003 RESID 102 (D): -1.330 0.137 -2.055 -3.338 -2.308 -0.153 RESID 103 (L): -3.249 0.379 -3.181 -2.454 -0.392 0.130 RESID 104 (T): -2.913 0.048 -4.119 -3.078 -2.049 0.101 RESID 105 (I): -0.017 0.125 -2.889 -2.705 -2.870 0.616 RESID 106 (S): 1.883 -0.044 -2.190 -3.844 -4.035 -0.132 RESID 107 (N): -0.508 0.167 -2.684 -3.374 -2.659 0.137 RESID 108 (E): -1.516 -0.064 -1.903 -2.814 -1.810 0.406 RESID 109 (L): 0.827 0.036 -1.593 -2.231 -4.562 0.776 RESID 110 (T): -0.741 -0.092 -1.964 -3.324 -2.475 -0.252 RESID 111 (G): 2.088 ----- -3.349 -2.090 ----- -0.028 RESID 112 (E): -1.527 -0.117 -3.558 -2.449 -0.951 -0.196 RESID 113 (I): 1.089 0.401 -3.581 -2.173 -1.028 -0.058 RESID 114 (Y): 1.417 0.062 -5.052 -3.396 -0.971 0.423 RESID 115 (G): 2.283 ----- -3.795 -3.133 ----- -0.280 RESID 116 (P): ----- 0.157 -2.315 -3.052 -0.292 ----- RESID 117 (I): 3.117 -0.208 -4.046 -2.343 -3.168 0.952 RESID 118 (E): -0.881 0.645 -2.062 -3.406 -1.774 -0.313 RESID 119 (V): -0.317 0.130 -1.756 -3.030 -2.820 0.364 RESID 120 (S): -0.057 -0.795 -2.640 -0.910 -4.085 -0.505 RESID 121 (E): -0.588 -0.052 -4.848 -3.511 -2.842 -0.351 RESID 122 (D): -3.616 -0.144 -2.676 -2.577 -2.564 0.074 RESID 123 (M): 1.564 -0.356 -2.528 -2.338 -2.017 -0.090 RESID 124 (A): 0.867 -0.371 -0.318 -2.209 -3.181 0.335 RESID 125 (L): 1.469 -0.264 -2.347 -2.637 -4.941 -0.385 RESID 126 (T): -2.249 -0.291 -1.826 -3.599 -2.213 -0.798 RESID 127 (D): -0.606 0.053 -2.197 -2.597 -2.322 -0.385 RESID 128 (L): 2.427 0.044 -2.620 -2.612 -4.093 -0.426 RESID 129 (I): 0.510 -0.500 -2.958 -3.859 -4.196 -0.035 RESID 130 (A): -2.061 0.173 -1.430 -2.557 -2.938 -0.424 RESID 131 (L): 2.294 0.110 -2.591 -2.131 -2.999 -0.445 RESID 132 (L): -0.553 -0.181 -1.220 -3.040 -3.413 0.050 RESID 133 (Q): 2.826 0.362 -3.722 -2.995 -1.695 0.289 RESID 134 (A): -0.238 -0.020 -1.285 -1.990 -2.462 0.067 RESID 135 (D): -4.884 0.129 -1.938 -2.673 -1.897 -0.210 RESID 136 (C): -2.836 -0.359 -3.675 -4.794 -1.411 0.085 RESID 137 (G): -0.436 ----- -2.124 -1.893 ----- -0.021 RESID 138 (F): -1.494 -0.093 -3.246 -0.641 -0.893 -0.746 RESID 139 (D): 3.713 0.266 -2.708 -5.601 -1.256 2.317 RESID 140 (K): 2.129 0.618 -2.692 -2.332 -2.242 1.301 RESID 141 (T): -1.068 -0.117 -2.071 -2.418 -1.320 0.595 RESID 142 (K): 0.022 -0.083 -2.385 -2.730 -1.875 -0.527 RESID 143 (H): 4.868 0.329 -2.580 -3.599 -0.760 -0.190 RESID 144 (D): -0.657 -0.109 -3.104 -2.951 -0.773 0.253 RESID 145 (L): -0.287 0.259 -2.680 -3.445 -2.148 0.136 RESID 146 (Y): -1.870 -0.526 -1.552 -2.014 -2.476 0.484 RESID 147 (Y): -3.510 0.026 -2.260 -3.204 -4.534 -0.229 RESID 148 (N): 0.144 -0.094 -2.952 -1.658 -3.981 0.288 RESID 149 (M): 4.506 0.113 -2.039 -3.447 -1.295 0.064 RESID 150 (D): 2.056 0.085 -2.330 -1.213 -3.761 0.313 RESID 151 (I): 1.601 -0.310 -1.997 -2.464 -1.732 0.106 RESID 152 (L): 0.803 0.059 -4.000 -3.603 -3.022 0.257 RESID 153 (D): -0.228 -0.193 -3.470 -2.110 -2.537 -0.344 RESID 154 (S): -5.415 -0.355 -3.715 -2.781 -2.189 -0.686 RESID 155 (N): -1.126 0.006 -2.277 -3.417 -3.233 0.104 RESID 156 (R): 0.293 -0.050 -2.147 -2.483 -2.102 -0.029 RESID 157 (T): -4.757 -0.184 -2.828 -2.528 -2.032 -0.348 RESID 158 (Q): 0.777 0.018 -3.356 -2.587 -1.735 -0.773 RESID 159 (S): 1.379 -0.010 -3.941 -4.062 -0.800 -0.271 RESID 160 (L): -7.135 -0.157 -1.733 -3.064 -4.055 -0.388 RESID 161 (K): -0.261 -0.091 -0.529 -2.498 -1.933 0.285 RESID 162 (E): 2.158 -0.268 -2.054 -2.030 -2.351 0.001 RESID 163 (L): 1.170 -0.307 -3.591 -2.349 -2.784 0.442 RESID 164 (G): -1.258 ----- -2.981 -2.708 ----- -0.004 RESID 165 (L): 2.390 -1.232 -2.334 -0.596 -3.253 -0.131 RESID 166 (K): 2.050 -0.332 -5.036 -2.792 -1.902 -0.126 RESID 167 (T): 0.008 -0.202 -3.358 -2.644 -1.718 -0.331 RESID 168 (D): 2.014 -0.269 -1.333 0.700 -4.646 0.793 RESID 169 (D): 2.728 -0.146 -3.336 -0.708 -4.341 0.316 RESID 170 (L): 0.474 0.051 -1.582 -2.931 -2.829 -0.261 RESID 171 (L): 0.248 0.234 -3.096 -2.421 -2.141 -0.143 RESID 172 (L): -1.295 0.066 -2.670 -2.710 -2.705 -0.060 RESID 173 (I): 2.149 -0.095 -3.086 -0.220 -0.035 0.539 RESID 174 (R): -3.241 -0.038 -2.932 -2.685 -1.537 -0.345 RESID 175 (G): -0.396 ----- -1.809 -1.564 ----- 0.286 RESID 176 (K): -2.361 -0.327 -3.579 -2.238 -2.836 -0.074 RESID 177 (I): 0.577 0.151 -2.131 -4.413 -1.756 -0.316 RESID 178 (S): -2.172 -0.310 -1.366 -2.477 -4.046 0.060 RESID 179 (N): 2.657 -0.381 -2.414 -1.948 -3.271 -0.424 DATA CS_STAT_INFO N RMS: 2.196 ppm Count: 83 Average Difference: 0.032 +/- 2.209 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 90 Average Difference: 0.072 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 2.801 ppm Count: 84 Average Difference: 2.642 +/- 0.934 ppm DATA CS_STAT_INFO CA RMS: 2.770 ppm Count: 84 Average Difference: 2.608 +/- 0.939 ppm DATA CS_STAT_INFO CB RMS: 2.756 ppm Count: 78 Average Difference: 2.508 +/- 1.149 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 83 Average Difference: -0.013 +/- 0.469 ppm ############################################################################ For conformer 37: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 117.246 6.123 RESID 96 (I): HA 4.028 4.028 3.744 0.284 RESID 96 (I): C 173.090 173.090 174.937 -1.847 RESID 96 (I): CA 58.179 58.179 62.798 -4.620 RESID 96 (I): CB 35.986 35.986 36.616 -0.630 RESID 96 (I): H 7.966 7.966 8.521 -0.555 RESID 97 (E): N 125.407 125.407 119.830 5.577 RESID 97 (E): HA 4.223 4.223 4.576 -0.353 RESID 97 (E): C 173.962 173.962 177.095 -3.133 RESID 97 (E): CA 53.771 53.771 55.186 -1.415 RESID 97 (E): CB 27.694 27.694 32.103 -4.409 RESID 97 (E): H 8.445 8.445 8.009 0.436 RESID 98 (G): N 110.529 110.529 111.151 -0.622 RESID 98 (G): C 171.069 171.069 175.143 -4.074 RESID 98 (G): CA 42.322 42.322 46.126 -3.804 RESID 98 (G): H 8.333 8.333 8.836 -0.503 RESID 99 (R): N 120.647 120.647 117.454 3.193 RESID 99 (R): HA 4.193 4.193 4.111 0.082 RESID 99 (R): C 173.490 173.490 175.855 -2.365 RESID 99 (R): CA 53.749 53.749 57.597 -3.848 RESID 99 (R): CB 27.949 27.949 30.296 -2.347 RESID 99 (R): H 8.388 8.388 8.077 0.311 RESID 100 (H): N 120.797 120.797 116.994 3.803 RESID 100 (H): HA 5.215 5.215 5.368 -0.153 RESID 100 (H): C 170.919 170.919 173.520 -2.601 RESID 100 (H): CA 51.853 51.853 54.875 -3.022 RESID 100 (H): CB 28.876 28.876 34.354 -5.478 RESID 100 (H): H 8.427 8.427 7.530 0.897 RESID 101 (M): N 118.999 118.999 118.495 0.504 RESID 101 (M): HA 4.600 4.600 4.908 -0.308 RESID 101 (M): C 170.000 170.000 173.628 -3.628 RESID 101 (M): CA 51.785 51.785 54.250 -2.465 RESID 101 (M): CB 33.540 33.540 36.168 -2.628 RESID 101 (M): H 9.123 9.123 9.196 -0.073 RESID 102 (D): N 122.054 122.054 123.382 -1.328 RESID 102 (D): HA 5.491 5.491 5.281 0.210 RESID 102 (D): C 173.413 173.413 175.343 -1.930 RESID 102 (D): CA 50.320 50.320 53.572 -3.252 RESID 102 (D): CB 39.722 39.722 42.013 -2.291 RESID 102 (D): H 8.469 8.469 8.595 -0.126 RESID 103 (L): N 122.521 122.521 125.489 -2.968 RESID 103 (L): HA 5.046 5.046 4.751 0.295 RESID 103 (L): C 173.374 173.374 176.693 -3.319 RESID 103 (L): CA 50.607 50.607 53.125 -2.518 RESID 103 (L): CB 43.482 43.482 43.845 -0.363 RESID 103 (L): H 8.906 8.906 8.720 0.186 RESID 104 (T): N 118.388 118.388 121.372 -2.984 RESID 104 (T): HA 4.742 4.742 4.653 0.089 RESID 104 (T): C 169.447 169.447 173.518 -4.071 RESID 104 (T): CA 59.633 59.633 62.766 -3.133 RESID 104 (T): CB 67.582 67.582 69.694 -2.112 RESID 104 (T): H 8.252 8.252 8.311 -0.059 RESID 105 (I): N 125.507 125.507 126.022 -0.515 RESID 105 (I): HA 5.101 5.101 4.747 0.354 RESID 105 (I): C 172.181 172.181 174.708 -2.527 RESID 105 (I): CA 55.943 55.943 59.058 -3.115 RESID 105 (I): CB 37.062 37.062 39.443 -2.381 RESID 105 (I): H 8.899 8.899 8.181 0.718 RESID 106 (S): N 121.089 121.089 121.339 -0.250 RESID 106 (S): HA 5.069 5.069 4.973 0.096 RESID 106 (S): C 170.721 170.721 173.137 -2.416 RESID 106 (S): CA 52.959 52.959 56.358 -3.399 RESID 106 (S): CB 61.679 61.679 64.876 -3.197 RESID 106 (S): H 9.002 9.002 9.213 -0.211 RESID 107 (N): N 125.868 125.868 128.330 -2.462 RESID 107 (N): HA 4.979 4.979 4.863 0.116 RESID 107 (N): C 172.989 172.989 175.857 -2.868 RESID 107 (N): CA 49.736 49.736 52.434 -2.699 RESID 107 (N): CB 36.444 36.444 38.058 -1.614 RESID 107 (N): H 8.925 8.925 9.192 -0.267 RESID 108 (E): N 125.394 125.394 123.231 2.163 RESID 108 (E): HA 4.056 4.056 4.087 -0.031 RESID 108 (E): C 175.116 175.116 177.039 -1.923 RESID 108 (E): CA 55.648 55.648 58.534 -2.886 RESID 108 (E): CB 27.700 27.700 29.080 -1.380 RESID 108 (E): H 8.812 8.812 8.201 0.611 RESID 109 (L): N 118.962 118.962 118.098 0.864 RESID 109 (L): HA 4.237 4.237 4.222 0.015 RESID 109 (L): C 176.749 176.749 178.630 -1.881 RESID 109 (L): CA 54.582 54.582 56.604 -2.022 RESID 109 (L): CB 37.973 37.973 42.584 -4.611 RESID 109 (L): H 8.451 8.451 7.757 0.694 RESID 110 (T): N 106.273 106.273 107.717 -1.444 RESID 110 (T): HA 4.347 4.347 4.402 -0.055 RESID 110 (T): C 173.847 173.847 176.131 -2.284 RESID 110 (T): CA 58.381 58.381 61.963 -3.582 RESID 110 (T): CB 67.866 67.866 71.529 -3.663 RESID 110 (T): H 7.277 7.277 7.701 -0.424 RESID 111 (G): N 111.840 111.840 112.207 -0.367 RESID 111 (G): C 171.299 171.299 174.116 -2.817 RESID 111 (G): CA 42.965 42.965 45.192 -2.227 RESID 111 (G): H 8.277 8.277 8.438 -0.161 RESID 112 (E): N 119.781 119.781 120.564 -0.783 RESID 112 (E): HA 4.164 4.164 4.349 -0.185 RESID 112 (E): C 171.995 171.995 175.538 -3.543 RESID 112 (E): CA 53.639 53.639 56.087 -2.448 RESID 112 (E): CB 29.521 29.521 30.707 -1.186 RESID 112 (E): H 7.529 7.529 7.895 -0.366 RESID 113 (I): N 122.444 122.444 122.324 0.120 RESID 113 (I): HA 4.703 4.703 4.727 -0.024 RESID 113 (I): C 172.266 172.266 175.962 -3.696 RESID 113 (I): CA 56.970 56.970 59.038 -2.068 RESID 113 (I): CB 37.026 37.026 38.392 -1.367 RESID 113 (I): H 8.171 8.171 8.290 -0.119 RESID 114 (Y): N 128.112 128.112 126.388 1.724 RESID 114 (Y): HA 4.770 4.770 4.770 0.000 RESID 114 (Y): C 171.658 171.658 176.688 -5.030 RESID 114 (Y): CA 53.773 53.773 57.271 -3.498 RESID 114 (Y): CB 38.812 38.812 40.444 -1.632 RESID 114 (Y): H 9.437 9.437 9.322 0.115 RESID 115 (G): N 110.310 110.310 108.121 2.189 RESID 115 (G): C 168.928 168.928 172.588 -3.660 RESID 115 (G): CA 40.748 40.748 43.721 -2.973 RESID 115 (G): H 8.382 8.382 8.735 -0.353 RESID 116 (P): HA 4.636 4.636 4.500 0.136 RESID 116 (P): C 173.928 173.928 176.295 -2.367 RESID 116 (P): CA 59.684 59.684 62.811 -3.127 RESID 116 (P): CB 31.606 31.606 31.605 0.001 RESID 117 (I): N 123.634 123.634 121.294 2.340 RESID 117 (I): HA 4.341 4.341 4.567 -0.226 RESID 117 (I): C 171.195 171.195 175.004 -3.809 RESID 117 (I): CA 57.024 57.024 59.834 -2.809 RESID 117 (I): CB 37.275 37.275 39.642 -2.367 RESID 117 (I): H 9.534 9.534 8.532 1.002 RESID 118 (E): N 125.901 125.901 126.841 -0.940 RESID 118 (E): HA 5.016 5.016 4.840 0.176 RESID 118 (E): C 173.573 173.573 175.667 -2.094 RESID 118 (E): CA 52.809 52.809 55.201 -2.392 RESID 118 (E): CB 27.887 27.887 29.004 -1.117 RESID 118 (E): H 8.296 8.296 8.579 -0.283 RESID 119 (V): N 119.239 119.239 117.641 1.598 RESID 119 (V): HA 4.615 4.615 4.325 0.290 RESID 119 (V): C 172.108 172.108 174.122 -2.014 RESID 119 (V): CA 55.743 55.743 58.995 -3.252 RESID 119 (V): CB 32.959 32.959 35.410 -2.451 RESID 119 (V): H 8.979 8.979 8.613 0.366 RESID 120 (S): N 114.845 114.845 114.626 0.219 RESID 120 (S): HA 4.383 4.383 4.904 -0.521 RESID 120 (S): C 173.572 173.572 175.869 -2.297 RESID 120 (S): CA 54.569 54.569 56.337 -1.768 RESID 120 (S): CB 61.278 61.278 65.090 -3.812 RESID 120 (S): H 8.171 8.171 8.733 -0.562 RESID 121 (E): N 124.493 124.493 125.121 -0.628 RESID 121 (E): HA 4.033 4.033 4.091 -0.058 RESID 121 (E): C 171.865 171.865 176.658 -4.793 RESID 121 (E): CA 55.546 55.546 58.790 -3.244 RESID 121 (E): CB 26.688 26.688 29.569 -2.881 RESID 121 (E): H 8.474 8.474 9.186 -0.712 RESID 122 (D): N 114.875 114.875 119.152 -4.277 RESID 122 (D): HA 4.643 4.643 4.620 0.023 RESID 122 (D): C 172.956 172.956 175.655 -2.699 RESID 122 (D): CA 51.240 51.240 53.252 -2.012 RESID 122 (D): CB 38.661 38.661 41.117 -2.457 RESID 122 (D): H 7.755 7.755 7.984 -0.229 RESID 123 (M): N 122.256 122.256 119.396 2.860 RESID 123 (M): HA 3.990 3.990 4.411 -0.421 RESID 123 (M): C 172.097 172.097 174.628 -2.531 RESID 123 (M): CA 53.909 53.909 55.832 -1.923 RESID 123 (M): CB 31.724 31.724 33.873 -2.149 RESID 123 (M): H 7.401 7.401 7.341 0.060 RESID 124 (A): N 127.989 127.989 126.503 1.486 RESID 124 (A): HA 4.185 4.185 4.453 -0.268 RESID 124 (A): C 177.582 177.582 178.007 -0.425 RESID 124 (A): CA 49.111 49.111 51.436 -2.325 RESID 124 (A): CB 16.897 16.897 20.058 -3.161 RESID 124 (A): H 8.852 8.852 8.419 0.433 RESID 125 (L): N 124.744 124.744 122.976 1.768 RESID 125 (L): HA 3.810 3.810 4.006 -0.196 RESID 125 (L): C 175.807 175.807 178.330 -2.523 RESID 125 (L): CA 55.705 55.705 58.285 -2.580 RESID 125 (L): CB 37.002 37.002 42.060 -5.058 RESID 125 (L): H 8.624 8.624 9.001 -0.377 RESID 126 (T): N 107.639 107.639 109.759 -2.120 RESID 126 (T): HA 3.747 3.747 3.964 -0.217 RESID 126 (T): C 174.479 174.479 176.003 -1.524 RESID 126 (T): CA 62.482 62.482 66.068 -3.586 RESID 126 (T): CB 65.431 65.431 68.109 -2.678 RESID 126 (T): H 7.704 7.704 8.497 -0.793 RESID 127 (D): N 121.897 121.897 122.893 -0.996 RESID 127 (D): HA 4.600 4.600 4.547 0.053 RESID 127 (D): C 175.970 175.970 178.219 -2.249 RESID 127 (D): CA 54.281 54.281 56.966 -2.685 RESID 127 (D): CB 37.779 37.779 40.103 -2.324 RESID 127 (D): H 7.020 7.020 7.392 -0.372 RESID 128 (L): N 125.095 125.095 122.449 2.646 RESID 128 (L): HA 4.093 4.093 4.014 0.079 RESID 128 (L): C 175.625 175.625 178.080 -2.455 RESID 128 (L): CA 55.275 55.275 57.813 -2.538 RESID 128 (L): CB 37.801 37.801 41.847 -4.046 RESID 128 (L): H 7.775 7.775 8.071 -0.296 RESID 129 (I): N 119.087 119.087 118.652 0.435 RESID 129 (I): HA 3.171 3.171 3.377 -0.206 RESID 129 (I): C 174.699 174.699 177.309 -2.610 RESID 129 (I): CA 61.600 61.600 65.158 -3.558 RESID 129 (I): CB 33.160 33.160 37.474 -4.314 RESID 129 (I): H 8.506 8.506 8.412 0.094 RESID 130 (A): N 121.150 121.150 122.647 -1.497 RESID 130 (A): HA 4.229 4.229 4.035 0.194 RESID 130 (A): C 178.076 178.076 179.572 -1.496 RESID 130 (A): CA 52.675 52.675 55.191 -2.516 RESID 130 (A): CB 15.091 15.091 18.023 -2.932 RESID 130 (A): H 7.414 7.414 7.812 -0.398 RESID 131 (L): N 122.122 122.122 119.650 2.472 RESID 131 (L): HA 4.133 4.133 4.032 0.101 RESID 131 (L): C 175.953 175.953 178.534 -2.581 RESID 131 (L): CA 55.738 55.738 57.833 -2.095 RESID 131 (L): CB 39.175 39.175 42.191 -3.016 RESID 131 (L): H 7.411 7.411 7.606 -0.195 RESID 132 (L): N 118.373 118.373 118.640 -0.267 RESID 132 (L): HA 3.720 3.720 3.904 -0.184 RESID 132 (L): C 178.439 178.439 179.524 -1.085 RESID 132 (L): CA 54.750 54.750 57.681 -2.932 RESID 132 (L): CB 37.945 37.945 41.201 -3.256 RESID 132 (L): H 8.393 8.393 8.104 0.289 RESID 133 (Q): N 121.342 121.342 118.266 3.076 RESID 133 (Q): HA 4.671 4.671 4.507 0.164 RESID 133 (Q): C 174.767 174.767 178.259 -3.492 RESID 133 (Q): CA 55.942 55.942 58.650 -2.708 RESID 133 (Q): CB 26.894 26.894 28.743 -1.849 RESID 133 (Q): H 8.879 8.879 8.649 0.230 RESID 134 (A): N 121.096 121.096 121.173 -0.077 RESID 134 (A): HA 4.157 4.157 4.190 -0.033 RESID 134 (A): C 177.346 177.346 178.631 -1.285 RESID 134 (A): CA 52.093 52.093 54.083 -1.990 RESID 134 (A): CB 16.159 16.159 18.762 -2.603 RESID 134 (A): H 7.446 7.446 7.407 0.039 RESID 135 (D): N 114.176 114.176 118.338 -4.162 RESID 135 (D): HA 4.781 4.781 4.652 0.129 RESID 135 (D): C 175.627 175.627 177.741 -2.114 RESID 135 (D): CA 53.144 53.144 55.880 -2.736 RESID 135 (D): CB 40.130 40.130 42.239 -2.108 RESID 135 (D): H 8.422 8.422 8.686 -0.264 RESID 136 (C): N 114.632 114.632 118.192 -3.560 RESID 136 (C): HA 4.115 4.115 4.124 -0.009 RESID 136 (C): C 171.829 171.829 175.187 -3.358 RESID 136 (C): CA 54.206 54.206 58.143 -3.937 RESID 136 (C): CB 26.851 26.851 28.683 -1.832 RESID 136 (C): H 7.675 7.675 7.553 0.122 RESID 137 (G): N 106.852 106.852 107.796 -0.944 RESID 137 (G): C 171.901 171.901 174.405 -2.504 RESID 137 (G): CA 43.718 43.718 45.665 -1.947 RESID 137 (G): H 7.829 7.829 7.611 0.218 RESID 138 (F): N 120.603 120.603 121.365 -0.762 RESID 138 (F): HA 4.484 4.484 4.566 -0.082 RESID 138 (F): C 171.363 171.363 174.650 -3.287 RESID 138 (F): CA 55.646 55.646 59.252 -3.606 RESID 138 (F): CB 38.335 38.335 40.342 -2.006 RESID 138 (F): H 7.339 7.339 7.946 -0.607 RESID 139 (D): N 133.493 133.493 127.158 6.335 RESID 139 (D): HA 4.649 4.649 4.766 -0.117 RESID 139 (D): C 173.524 173.524 175.637 -2.113 RESID 139 (D): CA 49.009 49.009 53.573 -4.564 RESID 139 (D): CB 39.445 39.445 42.778 -3.333 RESID 139 (D): H 10.624 10.624 7.470 3.154 RESID 140 (K): N 124.540 124.540 123.989 0.551 RESID 140 (K): HA 3.972 3.972 4.065 -0.093 RESID 140 (K): C 174.182 174.182 177.320 -3.138 RESID 140 (K): CA 55.738 55.738 58.914 -3.176 RESID 140 (K): CB 29.829 29.829 32.722 -2.893 RESID 140 (K): H 8.858 8.858 8.662 0.196 RESID 141 (T): N 109.766 109.766 110.509 -0.743 RESID 141 (T): HA 4.200 4.200 4.268 -0.068 RESID 141 (T): C 172.694 172.694 175.393 -2.699 RESID 141 (T): CA 60.690 60.690 64.257 -3.567 RESID 141 (T): CB 66.700 66.700 68.409 -1.710 RESID 141 (T): H 8.477 8.477 8.127 0.350 RESID 142 (K): N 118.834 118.834 118.830 0.004 RESID 142 (K): HA 4.293 4.293 4.385 -0.092 RESID 142 (K): C 173.009 173.009 175.301 -2.292 RESID 142 (K): CA 53.557 53.557 56.698 -3.141 RESID 142 (K): CB 33.173 33.173 34.794 -1.621 RESID 142 (K): H 7.078 7.078 7.112 -0.034 RESID 143 (H): N 121.743 121.743 116.990 4.753 RESID 143 (H): HA 5.411 5.411 4.905 0.506 RESID 143 (H): C 170.614 170.614 173.226 -2.612 RESID 143 (H): CA 51.177 51.177 54.581 -3.404 RESID 143 (H): CB 33.980 33.980 33.752 0.228 RESID 143 (H): H 8.044 8.044 7.988 0.056 RESID 144 (D): N 118.538 118.538 119.485 -0.947 RESID 144 (D): HA 5.194 5.194 5.373 -0.179 RESID 144 (D): C 171.326 171.326 174.983 -3.657 RESID 144 (D): CA 50.729 50.729 53.281 -2.552 RESID 144 (D): CB 44.169 44.169 45.080 -0.911 RESID 144 (D): H 9.037 9.037 8.956 0.081 RESID 145 (L): N 123.222 123.222 122.562 0.660 RESID 145 (L): HA 5.195 5.195 4.891 0.304 RESID 145 (L): C 172.097 172.097 175.754 -3.657 RESID 145 (L): CA 50.489 50.489 54.777 -4.288 RESID 145 (L): CB 42.073 42.073 44.017 -1.944 RESID 145 (L): H 9.211 9.211 8.894 0.317 RESID 146 (Y): N 124.523 124.523 121.781 2.742 RESID 146 (Y): HA 5.125 5.125 5.541 -0.416 RESID 146 (Y): C 172.960 172.960 174.511 -1.551 RESID 146 (Y): CA 54.224 54.224 56.386 -2.163 RESID 146 (Y): CB 39.521 39.521 42.137 -2.616 RESID 146 (Y): H 9.729 9.729 9.375 0.354 RESID 147 (Y): N 120.278 120.278 123.681 -3.403 RESID 147 (Y): HA 4.981 4.981 4.937 0.044 RESID 147 (Y): C 172.603 172.603 174.894 -2.291 RESID 147 (Y): CA 53.023 53.023 56.538 -3.515 RESID 147 (Y): CB 37.861 37.861 42.481 -4.620 RESID 147 (Y): H 8.847 8.847 9.363 -0.516 RESID 148 (N): N 127.571 127.571 127.526 0.045 RESID 148 (N): HA 3.931 3.931 4.069 -0.138 RESID 148 (N): C 171.666 171.666 174.944 -3.278 RESID 148 (N): CA 52.146 52.146 53.639 -1.493 RESID 148 (N): CB 33.744 33.744 37.713 -3.969 RESID 148 (N): H 9.240 9.240 9.166 0.074 RESID 149 (M): N 114.800 114.800 110.155 4.645 RESID 149 (M): HA 4.332 4.332 4.193 0.139 RESID 149 (M): C 172.569 172.569 175.269 -2.700 RESID 149 (M): CA 53.375 53.375 57.227 -3.852 RESID 149 (M): CB 29.579 29.579 31.392 -1.813 RESID 149 (M): H 8.435 8.435 8.262 0.173 RESID 150 (D): N 120.771 120.771 119.997 0.774 RESID 150 (D): HA 4.901 4.901 5.048 -0.147 RESID 150 (D): C 171.523 171.523 174.360 -2.837 RESID 150 (D): CA 50.774 50.774 52.622 -1.848 RESID 150 (D): CB 40.618 40.618 44.250 -3.632 RESID 150 (D): H 8.049 8.049 7.790 0.259 RESID 151 (I): N 122.426 122.426 120.997 1.429 RESID 151 (I): HA 3.432 3.432 3.880 -0.448 RESID 151 (I): C 173.911 173.911 175.882 -1.971 RESID 151 (I): CA 58.923 58.923 60.884 -1.961 RESID 151 (I): CB 36.323 36.323 38.222 -1.899 RESID 151 (I): H 8.167 8.167 8.208 -0.041 RESID 152 (L): N 130.060 130.060 129.312 0.748 RESID 152 (L): HA 4.347 4.347 4.431 -0.084 RESID 152 (L): C 171.941 171.941 175.867 -3.926 RESID 152 (L): CA 50.434 50.434 53.568 -3.134 RESID 152 (L): CB 39.131 39.131 42.026 -2.895 RESID 152 (L): H 8.879 8.879 8.575 0.304 RESID 153 (D): N 123.724 123.724 124.588 -0.864 RESID 153 (D): HA 4.401 4.401 4.546 -0.145 RESID 153 (D): C 173.776 173.776 177.015 -3.239 RESID 153 (D): CA 51.498 51.498 53.931 -2.433 RESID 153 (D): CB 39.232 39.232 41.832 -2.600 RESID 153 (D): H 8.263 8.263 8.523 -0.260 RESID 154 (S): N 118.520 118.520 122.900 -4.380 RESID 154 (S): HA 3.946 3.946 4.225 -0.279 RESID 154 (S): C 171.147 171.147 175.076 -3.929 RESID 154 (S): CA 57.414 57.414 60.166 -2.752 RESID 154 (S): CB 60.625 60.625 63.032 -2.407 RESID 154 (S): H 8.148 8.148 8.895 -0.747 RESID 155 (N): N 117.858 117.858 119.204 -1.346 RESID 155 (N): HA 4.669 4.669 4.737 -0.067 RESID 155 (N): C 173.214 173.214 174.932 -1.718 RESID 155 (N): CA 50.617 50.617 52.966 -2.349 RESID 155 (N): CB 36.386 36.386 39.472 -3.086 RESID 155 (N): H 8.447 8.447 8.306 0.141 RESID 156 (R): N 120.412 120.412 119.038 1.374 RESID 156 (R): HA 4.275 4.275 4.422 -0.147 RESID 156 (R): C 173.254 173.254 175.972 -2.718 RESID 156 (R): CA 54.165 54.165 56.288 -2.123 RESID 156 (R): CB 28.513 28.513 31.013 -2.500 RESID 156 (R): H 7.573 7.573 7.671 -0.098 RESID 157 (T): N 111.331 111.331 111.329 0.002 RESID 157 (T): HA 4.299 4.299 4.462 -0.163 RESID 157 (T): C 171.802 171.802 175.075 -3.273 RESID 157 (T): CA 58.545 58.545 60.958 -2.413 RESID 157 (T): CB 66.406 66.406 68.797 -2.391 RESID 157 (T): H 8.074 8.074 8.299 -0.225 RESID 158 (Q): N 121.132 121.132 120.691 0.441 RESID 158 (Q): HA 4.300 4.300 4.516 -0.216 RESID 158 (Q): C 171.791 171.791 175.257 -3.466 RESID 158 (Q): CA 54.040 54.040 56.304 -2.264 RESID 158 (Q): CB 28.518 28.518 30.094 -1.576 RESID 158 (Q): H 7.212 7.212 7.807 -0.595 RESID 159 (S): N 116.035 116.035 114.806 1.229 RESID 159 (S): HA 4.914 4.914 4.966 -0.052 RESID 159 (S): C 172.686 172.686 176.158 -3.472 RESID 159 (S): CA 53.828 53.828 57.560 -3.732 RESID 159 (S): CB 63.291 63.291 64.765 -1.474 RESID 159 (S): H 8.675 8.675 9.000 -0.325 RESID 160 (L): N 117.232 117.232 123.369 -6.137 RESID 160 (L): HA 3.750 3.750 3.870 -0.120 RESID 160 (L): C 176.536 176.536 178.412 -1.876 RESID 160 (L): CA 55.384 55.384 57.952 -2.567 RESID 160 (L): CB 36.695 36.695 41.300 -4.605 RESID 160 (L): H 8.165 8.165 8.773 -0.608 RESID 161 (K): N 117.371 117.371 119.855 -2.484 RESID 161 (K): HA 3.996 3.996 3.974 0.022 RESID 161 (K): C 177.885 177.885 178.474 -0.589 RESID 161 (K): CA 56.215 56.215 58.717 -2.502 RESID 161 (K): CB 30.046 30.046 31.922 -1.876 RESID 161 (K): H 8.279 8.279 8.306 -0.027 RESID 162 (E): N 121.556 121.556 118.526 3.030 RESID 162 (E): HA 3.888 3.888 4.127 -0.239 RESID 162 (E): C 175.783 175.783 178.178 -2.395 RESID 162 (E): CA 56.189 56.189 58.330 -2.141 RESID 162 (E): CB 27.097 27.097 29.480 -2.383 RESID 162 (E): H 7.785 7.785 7.611 0.174 RESID 163 (L): N 118.309 118.309 118.049 0.260 RESID 163 (L): HA 4.077 4.077 4.338 -0.261 RESID 163 (L): C 174.035 174.035 177.526 -3.491 RESID 163 (L): CA 52.855 52.855 54.987 -2.132 RESID 163 (L): CB 39.739 39.739 41.942 -2.203 RESID 163 (L): H 7.761 7.761 7.328 0.433 RESID 164 (G): N 105.113 105.113 106.038 -0.925 RESID 164 (G): C 171.419 171.419 174.507 -3.088 RESID 164 (G): CA 42.400 42.400 45.206 -2.806 RESID 164 (G): H 7.541 7.541 7.472 0.069 RESID 165 (L): N 119.694 119.694 121.833 -2.139 RESID 165 (L): HA 4.099 4.099 4.408 -0.309 RESID 165 (L): C 173.046 173.046 176.195 -3.149 RESID 165 (L): CA 53.143 53.143 55.199 -2.056 RESID 165 (L): CB 39.851 39.851 42.495 -2.644 RESID 165 (L): H 7.092 7.092 7.372 -0.280 RESID 166 (K): N 120.238 120.238 119.053 1.185 RESID 166 (K): HA 4.479 4.479 4.723 -0.244 RESID 166 (K): C 172.130 172.130 176.596 -4.466 RESID 166 (K): CA 51.673 51.673 54.699 -3.026 RESID 166 (K): CB 32.767 32.767 34.438 -1.671 RESID 166 (K): H 8.762 8.762 7.824 0.938 RESID 167 (T): N 112.584 112.584 113.301 -0.717 RESID 167 (T): HA 4.099 4.099 4.295 -0.196 RESID 167 (T): C 171.075 171.075 174.439 -3.364 RESID 167 (T): CA 61.596 61.596 63.797 -2.201 RESID 167 (T): CB 66.846 66.846 68.694 -1.848 RESID 167 (T): H 8.193 8.193 8.666 -0.473 RESID 168 (D): N 120.502 120.502 118.947 1.555 RESID 168 (D): HA 4.449 4.449 4.776 -0.327 RESID 168 (D): C 172.811 172.811 174.742 -1.931 RESID 168 (D): CA 53.643 53.643 53.231 0.412 RESID 168 (D): CB 36.760 36.760 40.917 -4.157 RESID 168 (D): H 8.875 8.875 8.189 0.686 RESID 169 (D): N 121.364 121.364 118.679 2.685 RESID 169 (D): HA 4.816 4.816 4.961 -0.145 RESID 169 (D): C 171.282 171.282 174.664 -3.382 RESID 169 (D): CA 52.436 52.436 53.210 -0.774 RESID 169 (D): CB 40.506 40.506 44.464 -3.958 RESID 169 (D): H 7.871 7.871 7.557 0.314 RESID 170 (L): N 121.018 121.018 121.200 -0.182 RESID 170 (L): HA 5.205 5.205 5.042 0.163 RESID 170 (L): C 173.496 173.496 174.731 -1.235 RESID 170 (L): CA 50.766 50.766 54.159 -3.393 RESID 170 (L): CB 42.906 42.906 45.674 -2.768 RESID 170 (L): H 8.097 8.097 8.255 -0.158 RESID 171 (L): N 124.862 124.862 123.999 0.863 RESID 171 (L): HA 5.173 5.173 4.932 0.241 RESID 171 (L): C 172.309 172.309 175.500 -3.191 RESID 171 (L): CA 50.683 50.683 52.971 -2.288 RESID 171 (L): CB 42.003 42.003 44.240 -2.237 RESID 171 (L): H 8.832 8.832 8.930 -0.098 RESID 172 (L): N 120.993 120.993 121.765 -0.772 RESID 172 (L): HA 5.442 5.442 5.314 0.128 RESID 172 (L): C 173.470 173.470 176.024 -2.554 RESID 172 (L): CA 50.643 50.643 53.602 -2.959 RESID 172 (L): CB 42.887 42.887 45.060 -2.173 RESID 172 (L): H 8.749 8.749 9.014 -0.265 RESID 173 (I): N 122.853 122.853 120.470 2.383 RESID 173 (I): HA 4.767 4.767 4.966 -0.199 RESID 173 (I): C 172.167 172.167 174.677 -2.510 RESID 173 (I): CA 58.772 58.772 60.069 -1.297 RESID 173 (I): CB 37.255 37.255 39.395 -2.140 RESID 173 (I): H 8.995 8.995 8.695 0.300 RESID 174 (R): N 123.857 123.857 125.947 -2.090 RESID 174 (R): HA 4.677 4.677 4.714 -0.037 RESID 174 (R): C 172.976 172.976 174.880 -1.904 RESID 174 (R): CA 51.432 51.432 53.709 -2.277 RESID 174 (R): CB 32.071 32.071 35.162 -3.091 RESID 174 (R): H 8.719 8.719 9.218 -0.499 RESID 175 (G): N 107.316 107.316 107.170 0.146 RESID 175 (G): C 171.907 171.907 172.874 -0.967 RESID 175 (G): CA 42.856 42.856 44.205 -1.349 RESID 175 (G): H 8.819 8.819 8.362 0.457 RESID 176 (K): N 123.236 123.236 123.213 0.023 RESID 176 (K): HA 4.186 4.186 4.874 -0.688 RESID 176 (K): C 174.264 174.264 176.129 -1.865 RESID 176 (K): CA 54.457 54.457 55.276 -0.819 RESID 176 (K): CB 30.881 30.881 35.121 -4.240 RESID 176 (K): H 7.892 7.892 8.447 -0.555 RESID 177 (I): N 123.107 123.107 121.978 1.129 RESID 177 (I): HA 4.125 4.125 3.994 0.131 RESID 177 (I): C 173.624 173.624 176.781 -3.157 RESID 177 (I): CA 58.457 58.457 61.856 -3.399 RESID 177 (I): CB 35.974 35.974 38.510 -2.536 RESID 177 (I): H 8.336 8.336 8.493 -0.157 RESID 178 (S): N 119.794 119.794 113.439 6.355 RESID 178 (S): HA 4.412 4.412 4.206 0.206 RESID 178 (S): C 171.390 171.390 173.364 -1.974 RESID 178 (S): CA 55.133 55.133 58.940 -3.807 RESID 178 (S): CB 61.209 61.209 62.887 -1.678 RESID 178 (S): H 8.321 8.321 8.235 0.086 RESID 179 (N): N 121.785 121.785 119.034 2.751 RESID 179 (N): HA 4.739 4.739 4.748 -0.009 RESID 179 (N): C 171.591 171.591 175.058 -3.467 RESID 179 (N): CA 50.627 50.627 53.031 -2.404 RESID 179 (N): CB 36.475 36.475 38.959 -2.484 RESID 179 (N): H 8.434 8.434 8.241 0.193 N HA C CA CB H RESID 97 (E): 5.577 -0.353 -3.133 -1.415 -4.409 0.436 RESID 98 (G): -0.622 ----- -4.074 -3.804 ----- -0.503 RESID 99 (R): 3.193 0.082 -2.365 -3.848 -2.347 0.311 RESID 100 (H): 3.803 -0.153 -2.601 -3.022 -5.478 0.897 RESID 101 (M): 0.504 -0.308 -3.628 -2.465 -2.628 -0.073 RESID 102 (D): -1.328 0.210 -1.930 -3.252 -2.291 -0.126 RESID 103 (L): -2.968 0.295 -3.319 -2.518 -0.363 0.186 RESID 104 (T): -2.984 0.089 -4.071 -3.133 -2.112 -0.059 RESID 105 (I): -0.515 0.354 -2.527 -3.115 -2.381 0.718 RESID 106 (S): -0.250 0.096 -2.416 -3.399 -3.197 -0.211 RESID 107 (N): -2.462 0.116 -2.868 -2.699 -1.614 -0.267 RESID 108 (E): 2.163 -0.031 -1.923 -2.886 -1.380 0.611 RESID 109 (L): 0.864 0.015 -1.881 -2.022 -4.611 0.694 RESID 110 (T): -1.444 -0.055 -2.284 -3.582 -3.663 -0.424 RESID 111 (G): -0.367 ----- -2.817 -2.227 ----- -0.161 RESID 112 (E): -0.783 -0.185 -3.543 -2.448 -1.186 -0.366 RESID 113 (I): 0.120 -0.024 -3.696 -2.068 -1.367 -0.119 RESID 114 (Y): 1.724 0.000 -5.030 -3.498 -1.632 0.115 RESID 115 (G): 2.189 ----- -3.660 -2.973 ----- -0.353 RESID 116 (P): ----- 0.136 -2.367 -3.127 0.001 ----- RESID 117 (I): 2.340 -0.226 -3.809 -2.809 -2.367 1.002 RESID 118 (E): -0.940 0.176 -2.094 -2.392 -1.117 -0.283 RESID 119 (V): 1.598 0.290 -2.014 -3.252 -2.451 0.366 RESID 120 (S): 0.219 -0.521 -2.297 -1.768 -3.812 -0.562 RESID 121 (E): -0.628 -0.058 -4.793 -3.244 -2.881 -0.712 RESID 122 (D): -4.277 0.023 -2.699 -2.012 -2.457 -0.229 RESID 123 (M): 2.860 -0.421 -2.531 -1.923 -2.149 0.060 RESID 124 (A): 1.486 -0.268 -0.425 -2.325 -3.161 0.433 RESID 125 (L): 1.768 -0.196 -2.523 -2.580 -5.058 -0.377 RESID 126 (T): -2.120 -0.217 -1.524 -3.586 -2.678 -0.793 RESID 127 (D): -0.996 0.053 -2.249 -2.685 -2.324 -0.372 RESID 128 (L): 2.646 0.079 -2.455 -2.538 -4.046 -0.296 RESID 129 (I): 0.435 -0.206 -2.610 -3.558 -4.314 0.094 RESID 130 (A): -1.497 0.194 -1.496 -2.516 -2.932 -0.398 RESID 131 (L): 2.472 0.101 -2.581 -2.095 -3.016 -0.195 RESID 132 (L): -0.267 -0.184 -1.085 -2.932 -3.256 0.289 RESID 133 (Q): 3.076 0.164 -3.492 -2.708 -1.849 0.230 RESID 134 (A): -0.077 -0.033 -1.285 -1.990 -2.603 0.039 RESID 135 (D): -4.162 0.129 -2.114 -2.736 -2.108 -0.264 RESID 136 (C): -3.560 -0.009 -3.358 -3.937 -1.832 0.122 RESID 137 (G): -0.944 ----- -2.504 -1.947 ----- 0.218 RESID 138 (F): -0.762 -0.082 -3.287 -3.606 -2.006 -0.607 RESID 139 (D): 6.335 -0.117 -2.113 -4.564 -3.333 3.154 RESID 140 (K): 0.551 -0.093 -3.138 -3.176 -2.893 0.196 RESID 141 (T): -0.743 -0.068 -2.699 -3.567 -1.710 0.350 RESID 142 (K): 0.004 -0.092 -2.292 -3.141 -1.621 -0.034 RESID 143 (H): 4.753 0.506 -2.612 -3.404 0.228 0.056 RESID 144 (D): -0.947 -0.179 -3.657 -2.552 -0.911 0.081 RESID 145 (L): 0.660 0.304 -3.657 -4.288 -1.944 0.317 RESID 146 (Y): 2.742 -0.416 -1.551 -2.163 -2.616 0.354 RESID 147 (Y): -3.403 0.044 -2.291 -3.515 -4.620 -0.516 RESID 148 (N): 0.045 -0.138 -3.278 -1.493 -3.969 0.074 RESID 149 (M): 4.645 0.139 -2.700 -3.852 -1.813 0.173 RESID 150 (D): 0.774 -0.147 -2.837 -1.848 -3.632 0.259 RESID 151 (I): 1.429 -0.448 -1.971 -1.961 -1.899 -0.041 RESID 152 (L): 0.748 -0.084 -3.926 -3.134 -2.895 0.304 RESID 153 (D): -0.864 -0.145 -3.239 -2.433 -2.600 -0.260 RESID 154 (S): -4.380 -0.279 -3.929 -2.752 -2.407 -0.747 RESID 155 (N): -1.346 -0.067 -1.718 -2.349 -3.086 0.141 RESID 156 (R): 1.374 -0.147 -2.718 -2.123 -2.500 -0.098 RESID 157 (T): 0.002 -0.163 -3.273 -2.413 -2.391 -0.225 RESID 158 (Q): 0.441 -0.216 -3.466 -2.264 -1.576 -0.595 RESID 159 (S): 1.229 -0.052 -3.472 -3.732 -1.474 -0.325 RESID 160 (L): -6.137 -0.120 -1.876 -2.567 -4.605 -0.608 RESID 161 (K): -2.484 0.022 -0.589 -2.502 -1.876 -0.027 RESID 162 (E): 3.030 -0.239 -2.395 -2.141 -2.383 0.174 RESID 163 (L): 0.260 -0.261 -3.491 -2.132 -2.203 0.433 RESID 164 (G): -0.925 ----- -3.088 -2.806 ----- 0.069 RESID 165 (L): -2.139 -0.309 -3.149 -2.056 -2.644 -0.280 RESID 166 (K): 1.185 -0.244 -4.466 -3.026 -1.671 0.938 RESID 167 (T): -0.717 -0.196 -3.364 -2.201 -1.848 -0.473 RESID 168 (D): 1.555 -0.327 -1.931 0.412 -4.157 0.686 RESID 169 (D): 2.685 -0.145 -3.382 -0.774 -3.958 0.314 RESID 170 (L): -0.182 0.163 -1.235 -3.393 -2.768 -0.158 RESID 171 (L): 0.863 0.241 -3.191 -2.288 -2.237 -0.098 RESID 172 (L): -0.772 0.128 -2.554 -2.959 -2.173 -0.265 RESID 173 (I): 2.383 -0.199 -2.510 -1.297 -2.140 0.300 RESID 174 (R): -2.090 -0.037 -1.904 -2.277 -3.091 -0.499 RESID 175 (G): 0.146 ----- -0.967 -1.349 ----- 0.457 RESID 176 (K): 0.023 -0.688 -1.865 -0.819 -4.240 -0.555 RESID 177 (I): 1.129 0.131 -3.157 -3.399 -2.536 -0.157 RESID 178 (S): 6.355 0.206 -1.974 -3.807 -1.678 0.086 RESID 179 (N): 2.751 -0.009 -3.467 -2.404 -2.484 0.193 DATA CS_STAT_INFO N RMS: 2.464 ppm Count: 83 Average Difference: -0.388 +/- 2.448 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 90 Average Difference: 0.047 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 2.839 ppm Count: 84 Average Difference: 2.694 +/- 0.901 ppm DATA CS_STAT_INFO CA RMS: 2.817 ppm Count: 84 Average Difference: 2.688 +/- 0.850 ppm DATA CS_STAT_INFO CB RMS: 2.774 ppm Count: 78 Average Difference: 2.539 +/- 1.123 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 83 Average Difference: -0.020 +/- 0.531 ppm ############################################################################ For conformer 38: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 123.743 -0.374 RESID 96 (I): HA 4.028 4.028 4.455 -0.427 RESID 96 (I): C 173.090 173.090 175.676 -2.586 RESID 96 (I): CA 58.179 58.179 60.776 -2.597 RESID 96 (I): CB 35.986 35.986 38.585 -2.599 RESID 96 (I): H 7.966 7.966 7.941 0.025 RESID 97 (E): N 125.407 125.407 124.735 0.672 RESID 97 (E): HA 4.223 4.223 4.576 -0.353 RESID 97 (E): C 173.962 173.962 176.755 -2.793 RESID 97 (E): CA 53.771 53.771 55.541 -1.770 RESID 97 (E): CB 27.694 27.694 32.448 -4.754 RESID 97 (E): H 8.445 8.445 8.516 -0.071 RESID 98 (G): N 110.529 110.529 108.598 1.931 RESID 98 (G): C 171.069 171.069 173.810 -2.741 RESID 98 (G): CA 42.322 42.322 44.889 -2.567 RESID 98 (G): H 8.333 8.333 8.420 -0.087 RESID 99 (R): N 120.647 120.647 117.638 3.009 RESID 99 (R): HA 4.193 4.193 3.954 0.239 RESID 99 (R): C 173.490 173.490 174.546 -1.056 RESID 99 (R): CA 53.749 53.749 56.559 -2.809 RESID 99 (R): CB 27.949 27.949 28.194 -0.245 RESID 99 (R): H 8.388 8.388 8.430 -0.042 RESID 100 (H): N 120.797 120.797 116.743 4.054 RESID 100 (H): HA 5.215 5.215 5.369 -0.154 RESID 100 (H): C 170.919 170.919 175.240 -4.321 RESID 100 (H): CA 51.853 51.853 54.829 -2.976 RESID 100 (H): CB 28.876 28.876 32.072 -3.196 RESID 100 (H): H 8.427 8.427 8.122 0.305 RESID 101 (M): N 118.999 118.999 119.792 -0.793 RESID 101 (M): HA 4.600 4.600 4.815 -0.215 RESID 101 (M): C 170.000 170.000 173.979 -3.979 RESID 101 (M): CA 51.785 51.785 54.241 -2.456 RESID 101 (M): CB 33.540 33.540 36.431 -2.891 RESID 101 (M): H 9.123 9.123 9.121 0.002 RESID 102 (D): N 122.054 122.054 122.523 -0.469 RESID 102 (D): HA 5.491 5.491 5.400 0.091 RESID 102 (D): C 173.413 173.413 175.547 -2.134 RESID 102 (D): CA 50.320 50.320 53.787 -3.467 RESID 102 (D): CB 39.722 39.722 42.028 -2.306 RESID 102 (D): H 8.469 8.469 8.545 -0.076 RESID 103 (L): N 122.521 122.521 126.921 -4.400 RESID 103 (L): HA 5.046 5.046 4.820 0.226 RESID 103 (L): C 173.374 173.374 176.432 -3.058 RESID 103 (L): CA 50.607 50.607 53.570 -2.963 RESID 103 (L): CB 43.482 43.482 44.470 -0.988 RESID 103 (L): H 8.906 8.906 8.717 0.189 RESID 104 (T): N 118.388 118.388 120.494 -2.106 RESID 104 (T): HA 4.742 4.742 4.766 -0.024 RESID 104 (T): C 169.447 169.447 173.331 -3.884 RESID 104 (T): CA 59.633 59.633 62.081 -2.448 RESID 104 (T): CB 67.582 67.582 70.100 -2.518 RESID 104 (T): H 8.252 8.252 8.508 -0.256 RESID 105 (I): N 125.507 125.507 124.768 0.739 RESID 105 (I): HA 5.101 5.101 4.940 0.161 RESID 105 (I): C 172.181 172.181 174.958 -2.777 RESID 105 (I): CA 55.943 55.943 58.754 -2.811 RESID 105 (I): CB 37.062 37.062 40.228 -3.166 RESID 105 (I): H 8.899 8.899 8.242 0.657 RESID 106 (S): N 121.089 121.089 119.686 1.403 RESID 106 (S): HA 5.069 5.069 5.128 -0.059 RESID 106 (S): C 170.721 170.721 172.702 -1.981 RESID 106 (S): CA 52.959 52.959 56.859 -3.900 RESID 106 (S): CB 61.679 61.679 65.861 -4.182 RESID 106 (S): H 9.002 9.002 9.109 -0.107 RESID 107 (N): N 125.868 125.868 125.345 0.523 RESID 107 (N): HA 4.979 4.979 4.879 0.100 RESID 107 (N): C 172.989 172.989 175.799 -2.810 RESID 107 (N): CA 49.736 49.736 52.941 -3.204 RESID 107 (N): CB 36.444 36.444 39.671 -3.227 RESID 107 (N): H 8.925 8.925 9.039 -0.114 RESID 108 (E): N 125.394 125.394 126.768 -1.374 RESID 108 (E): HA 4.056 4.056 4.194 -0.138 RESID 108 (E): C 175.116 175.116 177.503 -2.387 RESID 108 (E): CA 55.648 55.648 58.556 -2.908 RESID 108 (E): CB 27.700 27.700 29.843 -2.143 RESID 108 (E): H 8.812 8.812 8.660 0.152 RESID 109 (L): N 118.962 118.962 119.703 -0.741 RESID 109 (L): HA 4.237 4.237 4.056 0.181 RESID 109 (L): C 176.749 176.749 178.365 -1.616 RESID 109 (L): CA 54.582 54.582 57.417 -2.835 RESID 109 (L): CB 37.973 37.973 42.387 -4.414 RESID 109 (L): H 8.451 8.451 7.738 0.713 RESID 110 (T): N 106.273 106.273 105.200 1.073 RESID 110 (T): HA 4.347 4.347 4.394 -0.047 RESID 110 (T): C 173.847 173.847 175.977 -2.130 RESID 110 (T): CA 58.381 58.381 61.727 -3.345 RESID 110 (T): CB 67.866 67.866 70.188 -2.322 RESID 110 (T): H 7.277 7.277 7.541 -0.264 RESID 111 (G): N 111.840 111.840 109.945 1.895 RESID 111 (G): C 171.299 171.299 174.693 -3.394 RESID 111 (G): CA 42.965 42.965 45.157 -2.192 RESID 111 (G): H 8.277 8.277 8.236 0.041 RESID 112 (E): N 119.781 119.781 121.210 -1.429 RESID 112 (E): HA 4.164 4.164 4.469 -0.305 RESID 112 (E): C 171.995 171.995 175.734 -3.739 RESID 112 (E): CA 53.639 53.639 55.849 -2.210 RESID 112 (E): CB 29.521 29.521 30.925 -1.404 RESID 112 (E): H 7.529 7.529 7.869 -0.340 RESID 113 (I): N 122.444 122.444 121.493 0.951 RESID 113 (I): HA 4.703 4.703 4.358 0.345 RESID 113 (I): C 172.266 172.266 176.365 -4.099 RESID 113 (I): CA 56.970 56.970 59.220 -2.250 RESID 113 (I): CB 37.026 37.026 37.716 -0.690 RESID 113 (I): H 8.171 8.171 8.477 -0.306 RESID 114 (Y): N 128.112 128.112 125.956 2.156 RESID 114 (Y): HA 4.770 4.770 4.839 -0.069 RESID 114 (Y): C 171.658 171.658 176.494 -4.836 RESID 114 (Y): CA 53.773 53.773 56.396 -2.623 RESID 114 (Y): CB 38.812 38.812 41.076 -2.264 RESID 114 (Y): H 9.437 9.437 9.133 0.304 RESID 115 (G): N 110.310 110.310 108.589 1.721 RESID 115 (G): C 168.928 168.928 172.599 -3.671 RESID 115 (G): CA 40.748 40.748 43.924 -3.176 RESID 115 (G): H 8.382 8.382 8.742 -0.360 RESID 116 (P): HA 4.636 4.636 4.552 0.084 RESID 116 (P): C 173.928 173.928 176.278 -2.350 RESID 116 (P): CA 59.684 59.684 62.677 -2.993 RESID 116 (P): CB 31.606 31.606 31.911 -0.305 RESID 117 (I): N 123.634 123.634 120.677 2.957 RESID 117 (I): HA 4.341 4.341 4.553 -0.212 RESID 117 (I): C 171.195 171.195 175.185 -3.990 RESID 117 (I): CA 57.024 57.024 59.394 -2.370 RESID 117 (I): CB 37.275 37.275 40.414 -3.139 RESID 117 (I): H 9.534 9.534 8.734 0.800 RESID 118 (E): N 125.901 125.901 126.938 -1.037 RESID 118 (E): HA 5.016 5.016 4.375 0.641 RESID 118 (E): C 173.573 173.573 175.564 -1.991 RESID 118 (E): CA 52.809 52.809 56.281 -3.472 RESID 118 (E): CB 27.887 27.887 29.680 -1.793 RESID 118 (E): H 8.296 8.296 8.618 -0.322 RESID 119 (V): N 119.239 119.239 119.421 -0.182 RESID 119 (V): HA 4.615 4.615 4.425 0.190 RESID 119 (V): C 172.108 172.108 173.796 -1.688 RESID 119 (V): CA 55.743 55.743 58.689 -2.946 RESID 119 (V): CB 32.959 32.959 35.866 -2.907 RESID 119 (V): H 8.979 8.979 8.604 0.375 RESID 120 (S): N 114.845 114.845 114.625 0.220 RESID 120 (S): HA 4.383 4.383 5.368 -0.985 RESID 120 (S): C 173.572 173.572 176.379 -2.807 RESID 120 (S): CA 54.569 54.569 55.365 -0.796 RESID 120 (S): CB 61.278 61.278 65.454 -4.176 RESID 120 (S): H 8.171 8.171 8.449 -0.278 RESID 121 (E): N 124.493 124.493 125.043 -0.550 RESID 121 (E): HA 4.033 4.033 4.068 -0.035 RESID 121 (E): C 171.865 171.865 176.758 -4.893 RESID 121 (E): CA 55.546 55.546 59.113 -3.567 RESID 121 (E): CB 26.688 26.688 29.594 -2.906 RESID 121 (E): H 8.474 8.474 8.582 -0.108 RESID 122 (D): N 114.875 114.875 119.154 -4.279 RESID 122 (D): HA 4.643 4.643 4.706 -0.063 RESID 122 (D): C 172.956 172.956 175.689 -2.733 RESID 122 (D): CA 51.240 51.240 53.820 -2.580 RESID 122 (D): CB 38.661 38.661 41.107 -2.446 RESID 122 (D): H 7.755 7.755 7.727 0.028 RESID 123 (M): N 122.256 122.256 121.035 1.221 RESID 123 (M): HA 3.990 3.990 4.259 -0.269 RESID 123 (M): C 172.097 172.097 174.265 -2.168 RESID 123 (M): CA 53.909 53.909 56.297 -2.388 RESID 123 (M): CB 31.724 31.724 33.927 -2.203 RESID 123 (M): H 7.401 7.401 7.472 -0.071 RESID 124 (A): N 127.989 127.989 127.008 0.981 RESID 124 (A): HA 4.185 4.185 4.531 -0.346 RESID 124 (A): C 177.582 177.582 178.016 -0.434 RESID 124 (A): CA 49.111 49.111 51.276 -2.165 RESID 124 (A): CB 16.897 16.897 20.300 -3.403 RESID 124 (A): H 8.852 8.852 8.440 0.412 RESID 125 (L): N 124.744 124.744 122.262 2.482 RESID 125 (L): HA 3.810 3.810 4.061 -0.251 RESID 125 (L): C 175.807 175.807 178.387 -2.580 RESID 125 (L): CA 55.705 55.705 58.488 -2.783 RESID 125 (L): CB 37.002 37.002 41.477 -4.475 RESID 125 (L): H 8.624 8.624 8.868 -0.244 RESID 126 (T): N 107.639 107.639 111.426 -3.787 RESID 126 (T): HA 3.747 3.747 4.061 -0.314 RESID 126 (T): C 174.479 174.479 176.163 -1.684 RESID 126 (T): CA 62.482 62.482 65.764 -3.282 RESID 126 (T): CB 65.431 65.431 68.051 -2.620 RESID 126 (T): H 7.704 7.704 8.119 -0.415 RESID 127 (D): N 121.897 121.897 122.585 -0.688 RESID 127 (D): HA 4.600 4.600 4.476 0.124 RESID 127 (D): C 175.970 175.970 177.977 -2.007 RESID 127 (D): CA 54.281 54.281 56.871 -2.590 RESID 127 (D): CB 37.779 37.779 40.081 -2.303 RESID 127 (D): H 7.020 7.020 7.952 -0.932 RESID 128 (L): N 125.095 125.095 122.363 2.732 RESID 128 (L): HA 4.093 4.093 4.005 0.088 RESID 128 (L): C 175.625 175.625 178.128 -2.503 RESID 128 (L): CA 55.275 55.275 57.799 -2.524 RESID 128 (L): CB 37.801 37.801 41.819 -4.018 RESID 128 (L): H 7.775 7.775 7.992 -0.217 RESID 129 (I): N 119.087 119.087 118.447 0.640 RESID 129 (I): HA 3.171 3.171 3.375 -0.204 RESID 129 (I): C 174.699 174.699 177.515 -2.816 RESID 129 (I): CA 61.600 61.600 65.182 -3.582 RESID 129 (I): CB 33.160 33.160 37.197 -4.037 RESID 129 (I): H 8.506 8.506 7.841 0.665 RESID 130 (A): N 121.150 121.150 122.866 -1.716 RESID 130 (A): HA 4.229 4.229 4.029 0.200 RESID 130 (A): C 178.076 178.076 179.530 -1.454 RESID 130 (A): CA 52.675 52.675 55.203 -2.528 RESID 130 (A): CB 15.091 15.091 17.978 -2.887 RESID 130 (A): H 7.414 7.414 7.830 -0.416 RESID 131 (L): N 122.122 122.122 119.552 2.570 RESID 131 (L): HA 4.133 4.133 4.043 0.090 RESID 131 (L): C 175.953 175.953 178.474 -2.521 RESID 131 (L): CA 55.738 55.738 57.819 -2.081 RESID 131 (L): CB 39.175 39.175 42.184 -3.009 RESID 131 (L): H 7.411 7.411 7.509 -0.098 RESID 132 (L): N 118.373 118.373 118.605 -0.232 RESID 132 (L): HA 3.720 3.720 3.954 -0.234 RESID 132 (L): C 178.439 178.439 179.646 -1.207 RESID 132 (L): CA 54.750 54.750 57.565 -2.815 RESID 132 (L): CB 37.945 37.945 41.095 -3.150 RESID 132 (L): H 8.393 8.393 7.845 0.548 RESID 133 (Q): N 121.342 121.342 118.198 3.144 RESID 133 (Q): HA 4.671 4.671 4.552 0.119 RESID 133 (Q): C 174.767 174.767 178.310 -3.543 RESID 133 (Q): CA 55.942 55.942 58.587 -2.644 RESID 133 (Q): CB 26.894 26.894 28.764 -1.870 RESID 133 (Q): H 8.879 8.879 8.529 0.350 RESID 134 (A): N 121.096 121.096 121.203 -0.107 RESID 134 (A): HA 4.157 4.157 4.216 -0.059 RESID 134 (A): C 177.346 177.346 178.595 -1.249 RESID 134 (A): CA 52.093 52.093 54.122 -2.029 RESID 134 (A): CB 16.159 16.159 18.668 -2.509 RESID 134 (A): H 7.446 7.446 7.360 0.086 RESID 135 (D): N 114.176 114.176 118.021 -3.845 RESID 135 (D): HA 4.781 4.781 4.677 0.104 RESID 135 (D): C 175.627 175.627 177.689 -2.062 RESID 135 (D): CA 53.144 53.144 56.294 -3.150 RESID 135 (D): CB 40.130 40.130 42.188 -2.058 RESID 135 (D): H 8.422 8.422 8.519 -0.097 RESID 136 (C): N 114.632 114.632 118.164 -3.532 RESID 136 (C): HA 4.115 4.115 4.668 -0.553 RESID 136 (C): C 171.829 171.829 175.618 -3.789 RESID 136 (C): CA 54.206 54.206 58.789 -4.583 RESID 136 (C): CB 26.851 26.851 28.715 -1.864 RESID 136 (C): H 7.675 7.675 7.620 0.055 RESID 137 (G): N 106.852 106.852 108.023 -1.171 RESID 137 (G): C 171.901 171.901 174.477 -2.576 RESID 137 (G): CA 43.718 43.718 45.649 -1.931 RESID 137 (G): H 7.829 7.829 7.588 0.241 RESID 138 (F): N 120.603 120.603 121.181 -0.578 RESID 138 (F): HA 4.484 4.484 4.578 -0.094 RESID 138 (F): C 171.363 171.363 174.543 -3.180 RESID 138 (F): CA 55.646 55.646 59.119 -3.473 RESID 138 (F): CB 38.335 38.335 40.542 -2.207 RESID 138 (F): H 7.339 7.339 7.887 -0.548 RESID 139 (D): N 133.493 133.493 127.408 6.085 RESID 139 (D): HA 4.649 4.649 4.862 -0.213 RESID 139 (D): C 173.524 173.524 176.048 -2.524 RESID 139 (D): CA 49.009 49.009 52.296 -3.287 RESID 139 (D): CB 39.445 39.445 42.603 -3.158 RESID 139 (D): H 10.624 10.624 7.533 3.091 RESID 140 (K): N 124.540 124.540 125.898 -1.358 RESID 140 (K): HA 3.972 3.972 4.223 -0.251 RESID 140 (K): C 174.182 174.182 177.722 -3.540 RESID 140 (K): CA 55.738 55.738 58.442 -2.704 RESID 140 (K): CB 29.829 29.829 32.260 -2.430 RESID 140 (K): H 8.858 8.858 8.479 0.379 RESID 141 (T): N 109.766 109.766 110.671 -0.905 RESID 141 (T): HA 4.200 4.200 4.322 -0.122 RESID 141 (T): C 172.694 172.694 176.273 -3.579 RESID 141 (T): CA 60.690 60.690 65.301 -4.611 RESID 141 (T): CB 66.700 66.700 69.034 -2.334 RESID 141 (T): H 8.477 8.477 8.720 -0.243 RESID 142 (K): N 118.834 118.834 120.971 -2.137 RESID 142 (K): HA 4.293 4.293 4.300 -0.007 RESID 142 (K): C 173.009 173.009 176.697 -3.688 RESID 142 (K): CA 53.557 53.557 57.251 -3.694 RESID 142 (K): CB 33.173 33.173 34.004 -0.831 RESID 142 (K): H 7.078 7.078 7.449 -0.371 RESID 143 (H): N 121.743 121.743 116.784 4.959 RESID 143 (H): HA 5.411 5.411 5.005 0.406 RESID 143 (H): C 170.614 170.614 173.283 -2.669 RESID 143 (H): CA 51.177 51.177 54.526 -3.349 RESID 143 (H): CB 33.980 33.980 33.729 0.251 RESID 143 (H): H 8.044 8.044 8.063 -0.019 RESID 144 (D): N 118.538 118.538 119.422 -0.884 RESID 144 (D): HA 5.194 5.194 5.311 -0.117 RESID 144 (D): C 171.326 171.326 174.351 -3.025 RESID 144 (D): CA 50.729 50.729 53.511 -2.782 RESID 144 (D): CB 44.169 44.169 45.159 -0.990 RESID 144 (D): H 9.037 9.037 8.975 0.062 RESID 145 (L): N 123.222 123.222 124.170 -0.948 RESID 145 (L): HA 5.195 5.195 5.065 0.130 RESID 145 (L): C 172.097 172.097 174.756 -2.659 RESID 145 (L): CA 50.489 50.489 54.128 -3.639 RESID 145 (L): CB 42.073 42.073 44.086 -2.013 RESID 145 (L): H 9.211 9.211 8.862 0.349 RESID 146 (Y): N 124.523 124.523 126.230 -1.707 RESID 146 (Y): HA 5.125 5.125 5.592 -0.467 RESID 146 (Y): C 172.960 172.960 174.488 -1.528 RESID 146 (Y): CA 54.224 54.224 56.402 -2.178 RESID 146 (Y): CB 39.521 39.521 42.125 -2.604 RESID 146 (Y): H 9.729 9.729 9.385 0.344 RESID 147 (Y): N 120.278 120.278 124.159 -3.881 RESID 147 (Y): HA 4.981 4.981 4.914 0.067 RESID 147 (Y): C 172.603 172.603 174.977 -2.374 RESID 147 (Y): CA 53.023 53.023 56.525 -3.502 RESID 147 (Y): CB 37.861 37.861 42.378 -4.517 RESID 147 (Y): H 8.847 8.847 9.211 -0.364 RESID 148 (N): N 127.571 127.571 127.172 0.399 RESID 148 (N): HA 3.931 3.931 4.077 -0.146 RESID 148 (N): C 171.666 171.666 174.923 -3.257 RESID 148 (N): CA 52.146 52.146 53.699 -1.553 RESID 148 (N): CB 33.744 33.744 37.900 -4.156 RESID 148 (N): H 9.240 9.240 9.126 0.114 RESID 149 (M): N 114.800 114.800 109.856 4.944 RESID 149 (M): HA 4.332 4.332 4.152 0.180 RESID 149 (M): C 172.569 172.569 174.518 -1.949 RESID 149 (M): CA 53.375 53.375 57.207 -3.832 RESID 149 (M): CB 29.579 29.579 30.712 -1.133 RESID 149 (M): H 8.435 8.435 8.413 0.022 RESID 150 (D): N 120.771 120.771 119.052 1.719 RESID 150 (D): HA 4.901 4.901 4.932 -0.031 RESID 150 (D): C 171.523 171.523 174.230 -2.707 RESID 150 (D): CA 50.774 50.774 52.034 -1.260 RESID 150 (D): CB 40.618 40.618 44.133 -3.515 RESID 150 (D): H 8.049 8.049 7.841 0.208 RESID 151 (I): N 122.426 122.426 121.272 1.154 RESID 151 (I): HA 3.432 3.432 3.591 -0.159 RESID 151 (I): C 173.911 173.911 175.552 -1.641 RESID 151 (I): CA 58.923 58.923 61.300 -2.377 RESID 151 (I): CB 36.323 36.323 37.950 -1.627 RESID 151 (I): H 8.167 8.167 8.239 -0.072 RESID 152 (L): N 130.060 130.060 129.307 0.753 RESID 152 (L): HA 4.347 4.347 4.399 -0.052 RESID 152 (L): C 171.941 171.941 175.403 -3.462 RESID 152 (L): CA 50.434 50.434 53.665 -3.231 RESID 152 (L): CB 39.131 39.131 41.536 -2.405 RESID 152 (L): H 8.879 8.879 8.544 0.335 RESID 153 (D): N 123.724 123.724 123.342 0.382 RESID 153 (D): HA 4.401 4.401 4.521 -0.120 RESID 153 (D): C 173.776 173.776 177.299 -3.523 RESID 153 (D): CA 51.498 51.498 54.234 -2.736 RESID 153 (D): CB 39.232 39.232 42.072 -2.840 RESID 153 (D): H 8.263 8.263 8.105 0.158 RESID 154 (S): N 118.520 118.520 123.191 -4.671 RESID 154 (S): HA 3.946 3.946 4.313 -0.367 RESID 154 (S): C 171.147 171.147 174.668 -3.521 RESID 154 (S): CA 57.414 57.414 60.286 -2.872 RESID 154 (S): CB 60.625 60.625 62.926 -2.301 RESID 154 (S): H 8.148 8.148 9.006 -0.858 RESID 155 (N): N 117.858 117.858 118.904 -1.046 RESID 155 (N): HA 4.669 4.669 4.817 -0.148 RESID 155 (N): C 173.214 173.214 174.925 -1.711 RESID 155 (N): CA 50.617 50.617 52.893 -2.276 RESID 155 (N): CB 36.386 36.386 39.449 -3.062 RESID 155 (N): H 8.447 8.447 7.951 0.496 RESID 156 (R): N 120.412 120.412 121.272 -0.860 RESID 156 (R): HA 4.275 4.275 4.203 0.072 RESID 156 (R): C 173.254 173.254 176.258 -3.004 RESID 156 (R): CA 54.165 54.165 57.169 -3.004 RESID 156 (R): CB 28.513 28.513 30.280 -1.767 RESID 156 (R): H 7.573 7.573 7.502 0.071 RESID 157 (T): N 111.331 111.331 111.408 -0.077 RESID 157 (T): HA 4.299 4.299 4.424 -0.125 RESID 157 (T): C 171.802 171.802 174.422 -2.620 RESID 157 (T): CA 58.545 58.545 61.002 -2.457 RESID 157 (T): CB 66.406 66.406 68.449 -2.043 RESID 157 (T): H 8.074 8.074 8.298 -0.224 RESID 158 (Q): N 121.132 121.132 121.068 0.064 RESID 158 (Q): HA 4.300 4.300 4.531 -0.231 RESID 158 (Q): C 171.791 171.791 174.971 -3.180 RESID 158 (Q): CA 54.040 54.040 55.336 -1.296 RESID 158 (Q): CB 28.518 28.518 31.071 -2.553 RESID 158 (Q): H 7.212 7.212 7.693 -0.481 RESID 159 (S): N 116.035 116.035 114.889 1.146 RESID 159 (S): HA 4.914 4.914 4.970 -0.056 RESID 159 (S): C 172.686 172.686 176.217 -3.531 RESID 159 (S): CA 53.828 53.828 57.692 -3.864 RESID 159 (S): CB 63.291 63.291 65.136 -1.845 RESID 159 (S): H 8.675 8.675 8.963 -0.288 RESID 160 (L): N 117.232 117.232 123.464 -6.232 RESID 160 (L): HA 3.750 3.750 3.844 -0.094 RESID 160 (L): C 176.536 176.536 178.411 -1.875 RESID 160 (L): CA 55.384 55.384 58.159 -2.775 RESID 160 (L): CB 36.695 36.695 41.294 -4.599 RESID 160 (L): H 8.165 8.165 8.876 -0.711 RESID 161 (K): N 117.371 117.371 119.755 -2.384 RESID 161 (K): HA 3.996 3.996 3.894 0.102 RESID 161 (K): C 177.885 177.885 178.716 -0.831 RESID 161 (K): CA 56.215 56.215 59.735 -3.520 RESID 161 (K): CB 30.046 30.046 32.290 -2.244 RESID 161 (K): H 8.279 8.279 8.140 0.139 RESID 162 (E): N 121.556 121.556 118.606 2.950 RESID 162 (E): HA 3.888 3.888 4.098 -0.210 RESID 162 (E): C 175.783 175.783 178.291 -2.508 RESID 162 (E): CA 56.189 56.189 58.507 -2.318 RESID 162 (E): CB 27.097 27.097 29.463 -2.366 RESID 162 (E): H 7.785 7.785 7.621 0.164 RESID 163 (L): N 118.309 118.309 116.097 2.212 RESID 163 (L): HA 4.077 4.077 4.332 -0.255 RESID 163 (L): C 174.035 174.035 177.546 -3.511 RESID 163 (L): CA 52.855 52.855 54.858 -2.003 RESID 163 (L): CB 39.739 39.739 42.002 -2.263 RESID 163 (L): H 7.761 7.761 7.204 0.557 RESID 164 (G): N 105.113 105.113 105.957 -0.844 RESID 164 (G): C 171.419 171.419 174.183 -2.764 RESID 164 (G): CA 42.400 42.400 45.026 -2.626 RESID 164 (G): H 7.541 7.541 7.430 0.111 RESID 165 (L): N 119.694 119.694 120.479 -0.785 RESID 165 (L): HA 4.099 4.099 4.364 -0.265 RESID 165 (L): C 173.046 173.046 176.229 -3.183 RESID 165 (L): CA 53.143 53.143 55.003 -1.860 RESID 165 (L): CB 39.851 39.851 42.968 -3.117 RESID 165 (L): H 7.092 7.092 7.309 -0.217 RESID 166 (K): N 120.238 120.238 117.482 2.756 RESID 166 (K): HA 4.479 4.479 4.598 -0.119 RESID 166 (K): C 172.130 172.130 176.596 -4.466 RESID 166 (K): CA 51.673 51.673 54.803 -3.130 RESID 166 (K): CB 32.767 32.767 34.232 -1.465 RESID 166 (K): H 8.762 8.762 7.806 0.956 RESID 167 (T): N 112.584 112.584 113.877 -1.293 RESID 167 (T): HA 4.099 4.099 4.345 -0.246 RESID 167 (T): C 171.075 171.075 174.494 -3.419 RESID 167 (T): CA 61.596 61.596 63.889 -2.292 RESID 167 (T): CB 66.846 66.846 68.677 -1.831 RESID 167 (T): H 8.193 8.193 8.693 -0.500 RESID 168 (D): N 120.502 120.502 118.668 1.834 RESID 168 (D): HA 4.449 4.449 4.793 -0.344 RESID 168 (D): C 172.811 172.811 174.929 -2.118 RESID 168 (D): CA 53.643 53.643 53.939 -0.296 RESID 168 (D): CB 36.760 36.760 40.628 -3.868 RESID 168 (D): H 8.875 8.875 8.232 0.643 RESID 169 (D): N 121.364 121.364 119.997 1.367 RESID 169 (D): HA 4.816 4.816 4.956 -0.140 RESID 169 (D): C 171.282 171.282 174.489 -3.207 RESID 169 (D): CA 52.436 52.436 53.375 -0.939 RESID 169 (D): CB 40.506 40.506 43.923 -3.417 RESID 169 (D): H 7.871 7.871 7.738 0.133 RESID 170 (L): N 121.018 121.018 121.383 -0.365 RESID 170 (L): HA 5.205 5.205 5.293 -0.088 RESID 170 (L): C 173.496 173.496 175.210 -1.714 RESID 170 (L): CA 50.766 50.766 53.725 -2.959 RESID 170 (L): CB 42.906 42.906 45.328 -2.422 RESID 170 (L): H 8.097 8.097 8.470 -0.373 RESID 171 (L): N 124.862 124.862 124.492 0.370 RESID 171 (L): HA 5.173 5.173 4.865 0.308 RESID 171 (L): C 172.309 172.309 175.282 -2.973 RESID 171 (L): CA 50.683 50.683 53.047 -2.364 RESID 171 (L): CB 42.003 42.003 45.013 -3.010 RESID 171 (L): H 8.832 8.832 9.073 -0.241 RESID 172 (L): N 120.993 120.993 121.840 -0.847 RESID 172 (L): HA 5.442 5.442 5.422 0.020 RESID 172 (L): C 173.470 173.470 176.243 -2.773 RESID 172 (L): CA 50.643 50.643 53.499 -2.856 RESID 172 (L): CB 42.887 42.887 45.069 -2.182 RESID 172 (L): H 8.749 8.749 8.892 -0.143 RESID 173 (I): N 122.853 122.853 121.094 1.759 RESID 173 (I): HA 4.767 4.767 4.989 -0.222 RESID 173 (I): C 172.167 172.167 175.141 -2.974 RESID 173 (I): CA 58.772 58.772 59.386 -0.614 RESID 173 (I): CB 37.255 37.255 38.135 -0.880 RESID 173 (I): H 8.995 8.995 8.521 0.474 RESID 174 (R): N 123.857 123.857 125.596 -1.739 RESID 174 (R): HA 4.677 4.677 4.691 -0.014 RESID 174 (R): C 172.976 172.976 175.313 -2.337 RESID 174 (R): CA 51.432 51.432 53.725 -2.293 RESID 174 (R): CB 32.071 32.071 35.117 -3.046 RESID 174 (R): H 8.719 8.719 9.211 -0.492 RESID 175 (G): N 107.316 107.316 107.764 -0.448 RESID 175 (G): C 171.907 171.907 173.829 -1.922 RESID 175 (G): CA 42.856 42.856 43.980 -1.124 RESID 175 (G): H 8.819 8.819 8.406 0.413 RESID 176 (K): N 123.236 123.236 122.954 0.282 RESID 176 (K): HA 4.186 4.186 4.383 -0.197 RESID 176 (K): C 174.264 174.264 177.195 -2.931 RESID 176 (K): CA 54.457 54.457 57.039 -2.583 RESID 176 (K): CB 30.881 30.881 32.797 -1.916 RESID 176 (K): H 7.892 7.892 8.283 -0.391 RESID 177 (I): N 123.107 123.107 126.405 -3.298 RESID 177 (I): HA 4.125 4.125 4.098 0.027 RESID 177 (I): C 173.624 173.624 176.319 -2.695 RESID 177 (I): CA 58.457 58.457 61.839 -3.382 RESID 177 (I): CB 35.974 35.974 37.652 -1.678 RESID 177 (I): H 8.336 8.336 8.471 -0.135 RESID 178 (S): N 119.794 119.794 121.836 -2.042 RESID 178 (S): HA 4.412 4.412 4.105 0.307 RESID 178 (S): C 171.390 171.390 173.888 -2.498 RESID 178 (S): CA 55.133 55.133 58.630 -3.497 RESID 178 (S): CB 61.209 61.209 62.730 -1.521 RESID 178 (S): H 8.321 8.321 8.854 -0.533 RESID 179 (N): N 121.785 121.785 120.622 1.163 RESID 179 (N): HA 4.739 4.739 4.522 0.217 RESID 179 (N): C 171.591 171.591 174.690 -3.099 RESID 179 (N): CA 50.627 50.627 54.187 -3.559 RESID 179 (N): CB 36.475 36.475 38.938 -2.463 RESID 179 (N): H 8.434 8.434 8.425 0.009 N HA C CA CB H RESID 97 (E): 0.672 -0.353 -2.793 -1.770 -4.754 -0.071 RESID 98 (G): 1.931 ----- -2.741 -2.567 ----- -0.087 RESID 99 (R): 3.009 0.239 -1.056 -2.809 -0.245 -0.042 RESID 100 (H): 4.054 -0.154 -4.321 -2.976 -3.196 0.305 RESID 101 (M): -0.793 -0.215 -3.979 -2.456 -2.891 0.002 RESID 102 (D): -0.469 0.091 -2.134 -3.467 -2.306 -0.076 RESID 103 (L): -4.400 0.226 -3.058 -2.963 -0.988 0.189 RESID 104 (T): -2.106 -0.024 -3.884 -2.448 -2.518 -0.256 RESID 105 (I): 0.739 0.161 -2.777 -2.811 -3.166 0.657 RESID 106 (S): 1.403 -0.059 -1.981 -3.900 -4.182 -0.107 RESID 107 (N): 0.523 0.100 -2.810 -3.204 -3.227 -0.114 RESID 108 (E): -1.374 -0.138 -2.387 -2.908 -2.143 0.152 RESID 109 (L): -0.741 0.181 -1.616 -2.835 -4.414 0.713 RESID 110 (T): 1.073 -0.047 -2.130 -3.345 -2.322 -0.264 RESID 111 (G): 1.895 ----- -3.394 -2.192 ----- 0.041 RESID 112 (E): -1.429 -0.305 -3.739 -2.210 -1.404 -0.340 RESID 113 (I): 0.951 0.345 -4.099 -2.250 -0.690 -0.306 RESID 114 (Y): 2.156 -0.069 -4.836 -2.623 -2.264 0.304 RESID 115 (G): 1.721 ----- -3.671 -3.176 ----- -0.360 RESID 116 (P): ----- 0.084 -2.350 -2.993 -0.305 ----- RESID 117 (I): 2.957 -0.212 -3.990 -2.370 -3.139 0.800 RESID 118 (E): -1.037 0.641 -1.991 -3.472 -1.793 -0.322 RESID 119 (V): -0.182 0.190 -1.688 -2.946 -2.907 0.375 RESID 120 (S): 0.220 -0.985 -2.807 -0.796 -4.176 -0.278 RESID 121 (E): -0.550 -0.035 -4.893 -3.567 -2.906 -0.108 RESID 122 (D): -4.279 -0.063 -2.733 -2.580 -2.446 0.028 RESID 123 (M): 1.221 -0.269 -2.168 -2.388 -2.203 -0.071 RESID 124 (A): 0.981 -0.346 -0.434 -2.165 -3.403 0.412 RESID 125 (L): 2.482 -0.251 -2.580 -2.783 -4.475 -0.244 RESID 126 (T): -3.787 -0.314 -1.684 -3.282 -2.620 -0.415 RESID 127 (D): -0.688 0.124 -2.007 -2.590 -2.303 -0.932 RESID 128 (L): 2.732 0.088 -2.503 -2.524 -4.018 -0.217 RESID 129 (I): 0.640 -0.204 -2.816 -3.582 -4.037 0.665 RESID 130 (A): -1.716 0.200 -1.454 -2.528 -2.887 -0.416 RESID 131 (L): 2.570 0.090 -2.521 -2.081 -3.009 -0.098 RESID 132 (L): -0.232 -0.234 -1.207 -2.815 -3.150 0.548 RESID 133 (Q): 3.144 0.119 -3.543 -2.644 -1.870 0.350 RESID 134 (A): -0.107 -0.059 -1.249 -2.029 -2.509 0.086 RESID 135 (D): -3.845 0.104 -2.062 -3.150 -2.058 -0.097 RESID 136 (C): -3.532 -0.553 -3.789 -4.583 -1.864 0.055 RESID 137 (G): -1.171 ----- -2.576 -1.931 ----- 0.241 RESID 138 (F): -0.578 -0.094 -3.180 -3.473 -2.207 -0.548 RESID 139 (D): 6.085 -0.213 -2.524 -3.287 -3.158 3.091 RESID 140 (K): -1.358 -0.251 -3.540 -2.704 -2.430 0.379 RESID 141 (T): -0.905 -0.122 -3.579 -4.611 -2.334 -0.243 RESID 142 (K): -2.137 -0.007 -3.688 -3.694 -0.831 -0.371 RESID 143 (H): 4.959 0.406 -2.669 -3.349 0.251 -0.019 RESID 144 (D): -0.884 -0.117 -3.025 -2.782 -0.990 0.062 RESID 145 (L): -0.948 0.130 -2.659 -3.639 -2.013 0.349 RESID 146 (Y): -1.707 -0.467 -1.528 -2.178 -2.604 0.344 RESID 147 (Y): -3.881 0.067 -2.374 -3.502 -4.517 -0.364 RESID 148 (N): 0.399 -0.146 -3.257 -1.553 -4.156 0.114 RESID 149 (M): 4.944 0.180 -1.949 -3.832 -1.133 0.022 RESID 150 (D): 1.719 -0.031 -2.707 -1.260 -3.515 0.208 RESID 151 (I): 1.154 -0.159 -1.641 -2.377 -1.627 -0.072 RESID 152 (L): 0.753 -0.052 -3.462 -3.231 -2.405 0.335 RESID 153 (D): 0.382 -0.120 -3.523 -2.736 -2.840 0.158 RESID 154 (S): -4.671 -0.367 -3.521 -2.872 -2.301 -0.858 RESID 155 (N): -1.046 -0.148 -1.711 -2.276 -3.062 0.496 RESID 156 (R): -0.860 0.072 -3.004 -3.004 -1.767 0.071 RESID 157 (T): -0.077 -0.125 -2.620 -2.457 -2.043 -0.224 RESID 158 (Q): 0.064 -0.231 -3.180 -1.296 -2.553 -0.481 RESID 159 (S): 1.146 -0.056 -3.531 -3.864 -1.845 -0.288 RESID 160 (L): -6.232 -0.094 -1.875 -2.775 -4.599 -0.711 RESID 161 (K): -2.384 0.102 -0.831 -3.520 -2.244 0.139 RESID 162 (E): 2.950 -0.210 -2.508 -2.318 -2.366 0.164 RESID 163 (L): 2.212 -0.255 -3.511 -2.003 -2.263 0.557 RESID 164 (G): -0.844 ----- -2.764 -2.626 ----- 0.111 RESID 165 (L): -0.785 -0.265 -3.183 -1.860 -3.117 -0.217 RESID 166 (K): 2.756 -0.119 -4.466 -3.130 -1.465 0.956 RESID 167 (T): -1.293 -0.246 -3.419 -2.292 -1.831 -0.500 RESID 168 (D): 1.834 -0.344 -2.118 -0.296 -3.868 0.643 RESID 169 (D): 1.367 -0.140 -3.207 -0.939 -3.417 0.133 RESID 170 (L): -0.365 -0.088 -1.714 -2.959 -2.422 -0.373 RESID 171 (L): 0.370 0.308 -2.973 -2.364 -3.010 -0.241 RESID 172 (L): -0.847 0.020 -2.773 -2.856 -2.182 -0.143 RESID 173 (I): 1.759 -0.222 -2.974 -0.614 -0.880 0.474 RESID 174 (R): -1.739 -0.014 -2.337 -2.293 -3.046 -0.492 RESID 175 (G): -0.448 ----- -1.922 -1.124 ----- 0.413 RESID 176 (K): 0.282 -0.197 -2.931 -2.583 -1.916 -0.391 RESID 177 (I): -3.298 0.027 -2.695 -3.382 -1.678 -0.135 RESID 178 (S): -2.042 0.307 -2.498 -3.497 -1.521 -0.533 RESID 179 (N): 1.163 0.217 -3.099 -3.559 -2.463 0.009 DATA CS_STAT_INFO N RMS: 2.260 ppm Count: 83 Average Difference: -0.015 +/- 2.274 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 90 Average Difference: 0.050 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 2.873 ppm Count: 84 Average Difference: 2.735 +/- 0.885 ppm DATA CS_STAT_INFO CA RMS: 2.810 ppm Count: 84 Average Difference: 2.694 +/- 0.805 ppm DATA CS_STAT_INFO CB RMS: 2.719 ppm Count: 78 Average Difference: 2.510 +/- 1.054 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 83 Average Difference: -0.033 +/- 0.506 ppm ############################################################################ For conformer 39: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 124.686 -1.317 RESID 96 (I): HA 4.028 4.028 4.206 -0.178 RESID 96 (I): C 173.090 173.090 175.513 -2.423 RESID 96 (I): CA 58.179 58.179 60.084 -1.905 RESID 96 (I): CB 35.986 35.986 36.658 -0.672 RESID 96 (I): H 7.966 7.966 8.289 -0.323 RESID 97 (E): N 125.407 125.407 124.927 0.480 RESID 97 (E): HA 4.223 4.223 4.770 -0.547 RESID 97 (E): C 173.962 173.962 177.845 -3.883 RESID 97 (E): CA 53.771 53.771 55.958 -2.187 RESID 97 (E): CB 27.694 27.694 31.021 -3.327 RESID 97 (E): H 8.445 8.445 8.375 0.070 RESID 98 (G): N 110.529 110.529 111.178 -0.649 RESID 98 (G): C 171.069 171.069 175.567 -4.498 RESID 98 (G): CA 42.322 42.322 46.234 -3.912 RESID 98 (G): H 8.333 8.333 8.526 -0.193 RESID 99 (R): N 120.647 120.647 123.113 -2.466 RESID 99 (R): HA 4.193 4.193 4.480 -0.287 RESID 99 (R): C 173.490 173.490 175.798 -2.308 RESID 99 (R): CA 53.749 53.749 56.802 -3.053 RESID 99 (R): CB 27.949 27.949 30.994 -3.045 RESID 99 (R): H 8.388 8.388 7.865 0.523 RESID 100 (H): N 120.797 120.797 116.405 4.392 RESID 100 (H): HA 5.215 5.215 5.389 -0.174 RESID 100 (H): C 170.919 170.919 173.674 -2.755 RESID 100 (H): CA 51.853 51.853 53.964 -2.111 RESID 100 (H): CB 28.876 28.876 33.025 -4.149 RESID 100 (H): H 8.427 8.427 7.428 0.999 RESID 101 (M): N 118.999 118.999 120.304 -1.305 RESID 101 (M): HA 4.600 4.600 4.793 -0.193 RESID 101 (M): C 170.000 170.000 173.495 -3.495 RESID 101 (M): CA 51.785 51.785 54.059 -2.274 RESID 101 (M): CB 33.540 33.540 36.751 -3.211 RESID 101 (M): H 9.123 9.123 9.113 0.010 RESID 102 (D): N 122.054 122.054 122.316 -0.262 RESID 102 (D): HA 5.491 5.491 5.337 0.154 RESID 102 (D): C 173.413 173.413 175.840 -2.427 RESID 102 (D): CA 50.320 50.320 53.217 -2.897 RESID 102 (D): CB 39.722 39.722 42.181 -2.459 RESID 102 (D): H 8.469 8.469 8.526 -0.057 RESID 103 (L): N 122.521 122.521 126.244 -3.723 RESID 103 (L): HA 5.046 5.046 4.599 0.447 RESID 103 (L): C 173.374 173.374 176.540 -3.166 RESID 103 (L): CA 50.607 50.607 53.767 -3.159 RESID 103 (L): CB 43.482 43.482 43.778 -0.296 RESID 103 (L): H 8.906 8.906 8.858 0.048 RESID 104 (T): N 118.388 118.388 121.517 -3.129 RESID 104 (T): HA 4.742 4.742 4.674 0.068 RESID 104 (T): C 169.447 169.447 173.571 -4.124 RESID 104 (T): CA 59.633 59.633 62.619 -2.986 RESID 104 (T): CB 67.582 67.582 69.475 -1.893 RESID 104 (T): H 8.252 8.252 8.549 -0.297 RESID 105 (I): N 125.507 125.507 127.330 -1.823 RESID 105 (I): HA 5.101 5.101 4.928 0.173 RESID 105 (I): C 172.181 172.181 175.226 -3.045 RESID 105 (I): CA 55.943 55.943 59.087 -3.144 RESID 105 (I): CB 37.062 37.062 39.660 -2.598 RESID 105 (I): H 8.899 8.899 8.090 0.809 RESID 106 (S): N 121.089 121.089 120.557 0.532 RESID 106 (S): HA 5.069 5.069 5.101 -0.032 RESID 106 (S): C 170.721 170.721 172.873 -2.152 RESID 106 (S): CA 52.959 52.959 57.125 -4.166 RESID 106 (S): CB 61.679 61.679 66.751 -5.072 RESID 106 (S): H 9.002 9.002 9.103 -0.101 RESID 107 (N): N 125.868 125.868 123.101 2.767 RESID 107 (N): HA 4.979 4.979 4.849 0.130 RESID 107 (N): C 172.989 172.989 175.815 -2.826 RESID 107 (N): CA 49.736 49.736 53.199 -3.463 RESID 107 (N): CB 36.444 36.444 39.788 -3.344 RESID 107 (N): H 8.925 8.925 9.108 -0.183 RESID 108 (E): N 125.394 125.394 127.267 -1.873 RESID 108 (E): HA 4.056 4.056 4.172 -0.116 RESID 108 (E): C 175.116 175.116 177.299 -2.183 RESID 108 (E): CA 55.648 55.648 58.541 -2.893 RESID 108 (E): CB 27.700 27.700 29.730 -2.030 RESID 108 (E): H 8.812 8.812 8.835 -0.023 RESID 109 (L): N 118.962 118.962 117.872 1.090 RESID 109 (L): HA 4.237 4.237 4.313 -0.076 RESID 109 (L): C 176.749 176.749 178.529 -1.780 RESID 109 (L): CA 54.582 54.582 56.771 -2.189 RESID 109 (L): CB 37.973 37.973 42.749 -4.776 RESID 109 (L): H 8.451 8.451 7.790 0.661 RESID 110 (T): N 106.273 106.273 108.085 -1.812 RESID 110 (T): HA 4.347 4.347 4.432 -0.085 RESID 110 (T): C 173.847 173.847 175.948 -2.101 RESID 110 (T): CA 58.381 58.381 61.979 -3.598 RESID 110 (T): CB 67.866 67.866 70.191 -2.325 RESID 110 (T): H 7.277 7.277 7.937 -0.660 RESID 111 (G): N 111.840 111.840 109.599 2.241 RESID 111 (G): C 171.299 171.299 174.695 -3.396 RESID 111 (G): CA 42.965 42.965 45.100 -2.135 RESID 111 (G): H 8.277 8.277 7.899 0.378 RESID 112 (E): N 119.781 119.781 121.417 -1.636 RESID 112 (E): HA 4.164 4.164 4.338 -0.174 RESID 112 (E): C 171.995 171.995 175.551 -3.556 RESID 112 (E): CA 53.639 53.639 56.207 -2.568 RESID 112 (E): CB 29.521 29.521 30.575 -1.054 RESID 112 (E): H 7.529 7.529 7.765 -0.236 RESID 113 (I): N 122.444 122.444 121.994 0.450 RESID 113 (I): HA 4.703 4.703 4.256 0.447 RESID 113 (I): C 172.266 172.266 176.232 -3.966 RESID 113 (I): CA 56.970 56.970 59.007 -2.037 RESID 113 (I): CB 37.026 37.026 37.543 -0.517 RESID 113 (I): H 8.171 8.171 8.410 -0.239 RESID 114 (Y): N 128.112 128.112 126.782 1.330 RESID 114 (Y): HA 4.770 4.770 4.753 0.017 RESID 114 (Y): C 171.658 171.658 176.382 -4.724 RESID 114 (Y): CA 53.773 53.773 56.815 -3.042 RESID 114 (Y): CB 38.812 38.812 40.590 -1.778 RESID 114 (Y): H 9.437 9.437 8.950 0.487 RESID 115 (G): N 110.310 110.310 108.167 2.143 RESID 115 (G): C 168.928 168.928 172.312 -3.384 RESID 115 (G): CA 40.748 40.748 43.681 -2.933 RESID 115 (G): H 8.382 8.382 8.673 -0.291 RESID 116 (P): HA 4.636 4.636 4.481 0.155 RESID 116 (P): C 173.928 173.928 176.274 -2.346 RESID 116 (P): CA 59.684 59.684 63.024 -3.340 RESID 116 (P): CB 31.606 31.606 31.689 -0.083 RESID 117 (I): N 123.634 123.634 121.676 1.958 RESID 117 (I): HA 4.341 4.341 4.532 -0.191 RESID 117 (I): C 171.195 171.195 175.128 -3.933 RESID 117 (I): CA 57.024 57.024 59.983 -2.959 RESID 117 (I): CB 37.275 37.275 39.634 -2.359 RESID 117 (I): H 9.534 9.534 8.657 0.877 RESID 118 (E): N 125.901 125.901 127.513 -1.612 RESID 118 (E): HA 5.016 5.016 4.762 0.254 RESID 118 (E): C 173.573 173.573 175.721 -2.148 RESID 118 (E): CA 52.809 52.809 55.103 -2.295 RESID 118 (E): CB 27.887 27.887 29.319 -1.432 RESID 118 (E): H 8.296 8.296 8.607 -0.311 RESID 119 (V): N 119.239 119.239 118.309 0.930 RESID 119 (V): HA 4.615 4.615 4.549 0.066 RESID 119 (V): C 172.108 172.108 174.225 -2.117 RESID 119 (V): CA 55.743 55.743 58.956 -3.213 RESID 119 (V): CB 32.959 32.959 35.901 -2.942 RESID 119 (V): H 8.979 8.979 8.779 0.200 RESID 120 (S): N 114.845 114.845 115.442 -0.597 RESID 120 (S): HA 4.383 4.383 5.221 -0.838 RESID 120 (S): C 173.572 173.572 176.313 -2.741 RESID 120 (S): CA 54.569 54.569 56.724 -2.155 RESID 120 (S): CB 61.278 61.278 66.029 -4.751 RESID 120 (S): H 8.171 8.171 8.619 -0.448 RESID 121 (E): N 124.493 124.493 122.435 2.058 RESID 121 (E): HA 4.033 4.033 3.994 0.039 RESID 121 (E): C 171.865 171.865 176.657 -4.792 RESID 121 (E): CA 55.546 55.546 59.406 -3.860 RESID 121 (E): CB 26.688 26.688 29.564 -2.876 RESID 121 (E): H 8.474 8.474 8.627 -0.153 RESID 122 (D): N 114.875 114.875 118.191 -3.316 RESID 122 (D): HA 4.643 4.643 4.760 -0.117 RESID 122 (D): C 172.956 172.956 175.596 -2.640 RESID 122 (D): CA 51.240 51.240 53.475 -2.235 RESID 122 (D): CB 38.661 38.661 40.629 -1.968 RESID 122 (D): H 7.755 7.755 8.322 -0.567 RESID 123 (M): N 122.256 122.256 121.390 0.866 RESID 123 (M): HA 3.990 3.990 4.252 -0.262 RESID 123 (M): C 172.097 172.097 174.285 -2.188 RESID 123 (M): CA 53.909 53.909 56.451 -2.542 RESID 123 (M): CB 31.724 31.724 33.945 -2.221 RESID 123 (M): H 7.401 7.401 7.631 -0.230 RESID 124 (A): N 127.989 127.989 126.950 1.039 RESID 124 (A): HA 4.185 4.185 4.596 -0.411 RESID 124 (A): C 177.582 177.582 178.037 -0.455 RESID 124 (A): CA 49.111 49.111 51.171 -2.060 RESID 124 (A): CB 16.897 16.897 20.402 -3.505 RESID 124 (A): H 8.852 8.852 8.462 0.390 RESID 125 (L): N 124.744 124.744 122.406 2.338 RESID 125 (L): HA 3.810 3.810 4.067 -0.257 RESID 125 (L): C 175.807 175.807 178.345 -2.538 RESID 125 (L): CA 55.705 55.705 58.520 -2.816 RESID 125 (L): CB 37.002 37.002 41.555 -4.553 RESID 125 (L): H 8.624 8.624 8.919 -0.295 RESID 126 (T): N 107.639 107.639 110.392 -2.753 RESID 126 (T): HA 3.747 3.747 4.051 -0.304 RESID 126 (T): C 174.479 174.479 176.224 -1.745 RESID 126 (T): CA 62.482 62.482 65.696 -3.214 RESID 126 (T): CB 65.431 65.431 68.072 -2.641 RESID 126 (T): H 7.704 7.704 8.541 -0.837 RESID 127 (D): N 121.897 121.897 122.628 -0.731 RESID 127 (D): HA 4.600 4.600 4.479 0.121 RESID 127 (D): C 175.970 175.970 177.985 -2.015 RESID 127 (D): CA 54.281 54.281 56.892 -2.611 RESID 127 (D): CB 37.779 37.779 40.070 -2.291 RESID 127 (D): H 7.020 7.020 7.956 -0.936 RESID 128 (L): N 125.095 125.095 122.376 2.719 RESID 128 (L): HA 4.093 4.093 4.015 0.078 RESID 128 (L): C 175.625 175.625 178.132 -2.507 RESID 128 (L): CA 55.275 55.275 57.858 -2.583 RESID 128 (L): CB 37.801 37.801 41.841 -4.040 RESID 128 (L): H 7.775 7.775 8.032 -0.257 RESID 129 (I): N 119.087 119.087 118.434 0.653 RESID 129 (I): HA 3.171 3.171 3.441 -0.270 RESID 129 (I): C 174.699 174.699 177.510 -2.811 RESID 129 (I): CA 61.600 61.600 65.197 -3.597 RESID 129 (I): CB 33.160 33.160 37.245 -4.085 RESID 129 (I): H 8.506 8.506 7.824 0.682 RESID 130 (A): N 121.150 121.150 123.145 -1.995 RESID 130 (A): HA 4.229 4.229 4.037 0.192 RESID 130 (A): C 178.076 178.076 179.508 -1.432 RESID 130 (A): CA 52.675 52.675 55.236 -2.561 RESID 130 (A): CB 15.091 15.091 17.988 -2.897 RESID 130 (A): H 7.414 7.414 7.874 -0.460 RESID 131 (L): N 122.122 122.122 119.687 2.435 RESID 131 (L): HA 4.133 4.133 4.002 0.131 RESID 131 (L): C 175.953 175.953 178.515 -2.562 RESID 131 (L): CA 55.738 55.738 57.868 -2.130 RESID 131 (L): CB 39.175 39.175 42.136 -2.961 RESID 131 (L): H 7.411 7.411 7.771 -0.360 RESID 132 (L): N 118.373 118.373 118.586 -0.213 RESID 132 (L): HA 3.720 3.720 3.839 -0.119 RESID 132 (L): C 178.439 178.439 179.488 -1.049 RESID 132 (L): CA 54.750 54.750 57.706 -2.956 RESID 132 (L): CB 37.945 37.945 41.270 -3.325 RESID 132 (L): H 8.393 8.393 7.913 0.480 RESID 133 (Q): N 121.342 121.342 118.482 2.860 RESID 133 (Q): HA 4.671 4.671 4.432 0.239 RESID 133 (Q): C 174.767 174.767 178.471 -3.704 RESID 133 (Q): CA 55.942 55.942 58.552 -2.610 RESID 133 (Q): CB 26.894 26.894 28.899 -2.006 RESID 133 (Q): H 8.879 8.879 8.568 0.311 RESID 134 (A): N 121.096 121.096 121.139 -0.043 RESID 134 (A): HA 4.157 4.157 4.175 -0.018 RESID 134 (A): C 177.346 177.346 178.561 -1.215 RESID 134 (A): CA 52.093 52.093 54.237 -2.144 RESID 134 (A): CB 16.159 16.159 18.915 -2.756 RESID 134 (A): H 7.446 7.446 7.549 -0.103 RESID 135 (D): N 114.176 114.176 117.791 -3.615 RESID 135 (D): HA 4.781 4.781 4.639 0.142 RESID 135 (D): C 175.627 175.627 177.637 -2.010 RESID 135 (D): CA 53.144 53.144 55.482 -2.338 RESID 135 (D): CB 40.130 40.130 42.558 -2.428 RESID 135 (D): H 8.422 8.422 8.588 -0.166 RESID 136 (C): N 114.632 114.632 118.734 -4.102 RESID 136 (C): HA 4.115 4.115 4.058 0.057 RESID 136 (C): C 171.829 171.829 175.493 -3.664 RESID 136 (C): CA 54.206 54.206 58.549 -4.343 RESID 136 (C): CB 26.851 26.851 28.212 -1.361 RESID 136 (C): H 7.675 7.675 8.045 -0.370 RESID 137 (G): N 106.852 106.852 107.321 -0.469 RESID 137 (G): C 171.901 171.901 174.236 -2.335 RESID 137 (G): CA 43.718 43.718 45.609 -1.891 RESID 137 (G): H 7.829 7.829 7.595 0.234 RESID 138 (F): N 120.603 120.603 121.048 -0.445 RESID 138 (F): HA 4.484 4.484 4.345 0.139 RESID 138 (F): C 171.363 171.363 174.538 -3.175 RESID 138 (F): CA 55.646 55.646 59.466 -3.820 RESID 138 (F): CB 38.335 38.335 40.371 -2.036 RESID 138 (F): H 7.339 7.339 7.925 -0.586 RESID 139 (D): N 133.493 133.493 127.048 6.445 RESID 139 (D): HA 4.649 4.649 4.847 -0.198 RESID 139 (D): C 173.524 173.524 175.967 -2.443 RESID 139 (D): CA 49.009 49.009 52.770 -3.761 RESID 139 (D): CB 39.445 39.445 42.918 -3.473 RESID 139 (D): H 10.624 10.624 7.578 3.046 RESID 140 (K): N 124.540 124.540 125.557 -1.017 RESID 140 (K): HA 3.972 3.972 4.086 -0.114 RESID 140 (K): C 174.182 174.182 176.711 -2.529 RESID 140 (K): CA 55.738 55.738 58.308 -2.570 RESID 140 (K): CB 29.829 29.829 32.208 -2.379 RESID 140 (K): H 8.858 8.858 8.727 0.131 RESID 141 (T): N 109.766 109.766 110.512 -0.746 RESID 141 (T): HA 4.200 4.200 4.380 -0.180 RESID 141 (T): C 172.694 172.694 175.079 -2.385 RESID 141 (T): CA 60.690 60.690 62.020 -1.330 RESID 141 (T): CB 66.700 66.700 69.387 -2.687 RESID 141 (T): H 8.477 8.477 8.352 0.125 RESID 142 (K): N 118.834 118.834 119.253 -0.419 RESID 142 (K): HA 4.293 4.293 4.226 0.067 RESID 142 (K): C 173.009 173.009 175.727 -2.718 RESID 142 (K): CA 53.557 53.557 56.726 -3.169 RESID 142 (K): CB 33.173 33.173 33.691 -0.518 RESID 142 (K): H 7.078 7.078 7.701 -0.623 RESID 143 (H): N 121.743 121.743 116.685 5.058 RESID 143 (H): HA 5.411 5.411 4.967 0.444 RESID 143 (H): C 170.614 170.614 173.116 -2.502 RESID 143 (H): CA 51.177 51.177 55.123 -3.946 RESID 143 (H): CB 33.980 33.980 33.803 0.177 RESID 143 (H): H 8.044 8.044 8.012 0.032 RESID 144 (D): N 118.538 118.538 119.148 -0.610 RESID 144 (D): HA 5.194 5.194 5.336 -0.142 RESID 144 (D): C 171.326 171.326 174.312 -2.986 RESID 144 (D): CA 50.729 50.729 53.129 -2.400 RESID 144 (D): CB 44.169 44.169 45.050 -0.881 RESID 144 (D): H 9.037 9.037 8.962 0.075 RESID 145 (L): N 123.222 123.222 123.526 -0.304 RESID 145 (L): HA 5.195 5.195 5.269 -0.074 RESID 145 (L): C 172.097 172.097 175.000 -2.903 RESID 145 (L): CA 50.489 50.489 54.099 -3.610 RESID 145 (L): CB 42.073 42.073 44.803 -2.730 RESID 145 (L): H 9.211 9.211 8.888 0.323 RESID 146 (Y): N 124.523 124.523 123.612 0.911 RESID 146 (Y): HA 5.125 5.125 5.641 -0.516 RESID 146 (Y): C 172.960 172.960 174.665 -1.705 RESID 146 (Y): CA 54.224 54.224 56.263 -2.039 RESID 146 (Y): CB 39.521 39.521 41.635 -2.114 RESID 146 (Y): H 9.729 9.729 9.407 0.322 RESID 147 (Y): N 120.278 120.278 122.966 -2.688 RESID 147 (Y): HA 4.981 4.981 4.968 0.013 RESID 147 (Y): C 172.603 172.603 174.777 -2.174 RESID 147 (Y): CA 53.023 53.023 56.328 -3.305 RESID 147 (Y): CB 37.861 37.861 42.505 -4.644 RESID 147 (Y): H 8.847 8.847 9.220 -0.373 RESID 148 (N): N 127.571 127.571 127.973 -0.402 RESID 148 (N): HA 3.931 3.931 4.027 -0.096 RESID 148 (N): C 171.666 171.666 174.703 -3.037 RESID 148 (N): CA 52.146 52.146 53.688 -1.542 RESID 148 (N): CB 33.744 33.744 37.609 -3.865 RESID 148 (N): H 9.240 9.240 9.107 0.133 RESID 149 (M): N 114.800 114.800 110.417 4.383 RESID 149 (M): HA 4.332 4.332 4.124 0.208 RESID 149 (M): C 172.569 172.569 174.899 -2.330 RESID 149 (M): CA 53.375 53.375 56.898 -3.523 RESID 149 (M): CB 29.579 29.579 30.925 -1.346 RESID 149 (M): H 8.435 8.435 8.424 0.011 RESID 150 (D): N 120.771 120.771 119.161 1.610 RESID 150 (D): HA 4.901 4.901 5.010 -0.109 RESID 150 (D): C 171.523 171.523 174.068 -2.545 RESID 150 (D): CA 50.774 50.774 52.182 -1.408 RESID 150 (D): CB 40.618 40.618 44.362 -3.744 RESID 150 (D): H 8.049 8.049 7.839 0.210 RESID 151 (I): N 122.426 122.426 121.225 1.201 RESID 151 (I): HA 3.432 3.432 3.926 -0.494 RESID 151 (I): C 173.911 173.911 176.032 -2.121 RESID 151 (I): CA 58.923 58.923 61.177 -2.254 RESID 151 (I): CB 36.323 36.323 38.236 -1.913 RESID 151 (I): H 8.167 8.167 8.285 -0.118 RESID 152 (L): N 130.060 130.060 129.503 0.557 RESID 152 (L): HA 4.347 4.347 4.307 0.040 RESID 152 (L): C 171.941 171.941 175.789 -3.848 RESID 152 (L): CA 50.434 50.434 53.908 -3.474 RESID 152 (L): CB 39.131 39.131 41.378 -2.247 RESID 152 (L): H 8.879 8.879 8.487 0.392 RESID 153 (D): N 123.724 123.724 124.291 -0.567 RESID 153 (D): HA 4.401 4.401 4.468 -0.067 RESID 153 (D): C 173.776 173.776 177.377 -3.601 RESID 153 (D): CA 51.498 51.498 54.259 -2.761 RESID 153 (D): CB 39.232 39.232 41.944 -2.712 RESID 153 (D): H 8.263 8.263 8.085 0.178 RESID 154 (S): N 118.520 118.520 122.854 -4.334 RESID 154 (S): HA 3.946 3.946 4.315 -0.369 RESID 154 (S): C 171.147 171.147 174.598 -3.451 RESID 154 (S): CA 57.414 57.414 59.428 -2.014 RESID 154 (S): CB 60.625 60.625 63.123 -2.498 RESID 154 (S): H 8.148 8.148 8.789 -0.641 RESID 155 (N): N 117.858 117.858 117.544 0.314 RESID 155 (N): HA 4.669 4.669 4.757 -0.088 RESID 155 (N): C 173.214 173.214 175.251 -2.037 RESID 155 (N): CA 50.617 50.617 53.372 -2.755 RESID 155 (N): CB 36.386 36.386 39.094 -2.708 RESID 155 (N): H 8.447 8.447 8.166 0.281 RESID 156 (R): N 120.412 120.412 120.821 -0.409 RESID 156 (R): HA 4.275 4.275 4.430 -0.155 RESID 156 (R): C 173.254 173.254 175.737 -2.483 RESID 156 (R): CA 54.165 54.165 56.194 -2.029 RESID 156 (R): CB 28.513 28.513 30.717 -2.204 RESID 156 (R): H 7.573 7.573 7.481 0.092 RESID 157 (T): N 111.331 111.331 113.619 -2.288 RESID 157 (T): HA 4.299 4.299 4.424 -0.125 RESID 157 (T): C 171.802 171.802 174.996 -3.194 RESID 157 (T): CA 58.545 58.545 61.210 -2.665 RESID 157 (T): CB 66.406 66.406 68.763 -2.357 RESID 157 (T): H 8.074 8.074 8.472 -0.398 RESID 158 (Q): N 121.132 121.132 120.576 0.556 RESID 158 (Q): HA 4.300 4.300 4.427 -0.127 RESID 158 (Q): C 171.791 171.791 175.288 -3.497 RESID 158 (Q): CA 54.040 54.040 56.312 -2.272 RESID 158 (Q): CB 28.518 28.518 30.279 -1.761 RESID 158 (Q): H 7.212 7.212 7.833 -0.621 RESID 159 (S): N 116.035 116.035 114.774 1.261 RESID 159 (S): HA 4.914 4.914 5.000 -0.086 RESID 159 (S): C 172.686 172.686 176.272 -3.586 RESID 159 (S): CA 53.828 53.828 57.641 -3.813 RESID 159 (S): CB 63.291 63.291 65.005 -1.714 RESID 159 (S): H 8.675 8.675 8.996 -0.321 RESID 160 (L): N 117.232 117.232 123.699 -6.467 RESID 160 (L): HA 3.750 3.750 3.880 -0.130 RESID 160 (L): C 176.536 176.536 178.365 -1.829 RESID 160 (L): CA 55.384 55.384 58.085 -2.701 RESID 160 (L): CB 36.695 36.695 41.291 -4.596 RESID 160 (L): H 8.165 8.165 8.761 -0.596 RESID 161 (K): N 117.371 117.371 120.007 -2.636 RESID 161 (K): HA 3.996 3.996 3.914 0.082 RESID 161 (K): C 177.885 177.885 178.468 -0.583 RESID 161 (K): CA 56.215 56.215 59.548 -3.333 RESID 161 (K): CB 30.046 30.046 32.272 -2.226 RESID 161 (K): H 8.279 8.279 8.193 0.086 RESID 162 (E): N 121.556 121.556 118.701 2.855 RESID 162 (E): HA 3.888 3.888 4.111 -0.223 RESID 162 (E): C 175.783 175.783 178.312 -2.529 RESID 162 (E): CA 56.189 56.189 58.507 -2.318 RESID 162 (E): CB 27.097 27.097 29.433 -2.336 RESID 162 (E): H 7.785 7.785 7.664 0.121 RESID 163 (L): N 118.309 118.309 116.191 2.118 RESID 163 (L): HA 4.077 4.077 4.383 -0.306 RESID 163 (L): C 174.035 174.035 177.116 -3.081 RESID 163 (L): CA 52.855 52.855 55.016 -2.161 RESID 163 (L): CB 39.739 39.739 41.961 -2.222 RESID 163 (L): H 7.761 7.761 7.281 0.480 RESID 164 (G): N 105.113 105.113 105.916 -0.803 RESID 164 (G): C 171.419 171.419 174.084 -2.665 RESID 164 (G): CA 42.400 42.400 45.170 -2.770 RESID 164 (G): H 7.541 7.541 7.457 0.084 RESID 165 (L): N 119.694 119.694 120.654 -0.960 RESID 165 (L): HA 4.099 4.099 4.793 -0.694 RESID 165 (L): C 173.046 173.046 176.329 -3.283 RESID 165 (L): CA 53.143 53.143 54.981 -1.838 RESID 165 (L): CB 39.851 39.851 42.641 -2.790 RESID 165 (L): H 7.092 7.092 7.441 -0.349 RESID 166 (K): N 120.238 120.238 119.706 0.532 RESID 166 (K): HA 4.479 4.479 4.737 -0.259 RESID 166 (K): C 172.130 172.130 176.721 -4.591 RESID 166 (K): CA 51.673 51.673 54.626 -2.953 RESID 166 (K): CB 32.767 32.767 35.108 -2.341 RESID 166 (K): H 8.762 8.762 9.173 -0.411 RESID 167 (T): N 112.584 112.584 113.578 -0.994 RESID 167 (T): HA 4.099 4.099 4.318 -0.219 RESID 167 (T): C 171.075 171.075 174.766 -3.691 RESID 167 (T): CA 61.596 61.596 64.191 -2.595 RESID 167 (T): CB 66.846 66.846 68.447 -1.601 RESID 167 (T): H 8.193 8.193 8.595 -0.402 RESID 168 (D): N 120.502 120.502 118.442 2.060 RESID 168 (D): HA 4.449 4.449 4.726 -0.277 RESID 168 (D): C 172.811 172.811 175.110 -2.299 RESID 168 (D): CA 53.643 53.643 53.572 0.071 RESID 168 (D): CB 36.760 36.760 41.310 -4.550 RESID 168 (D): H 8.875 8.875 8.225 0.650 RESID 169 (D): N 121.364 121.364 120.497 0.867 RESID 169 (D): HA 4.816 4.816 4.902 -0.086 RESID 169 (D): C 171.282 171.282 174.719 -3.437 RESID 169 (D): CA 52.436 52.436 54.311 -1.875 RESID 169 (D): CB 40.506 40.506 42.656 -2.150 RESID 169 (D): H 7.871 7.871 7.753 0.118 RESID 170 (L): N 121.018 121.018 123.315 -2.297 RESID 170 (L): HA 5.205 5.205 5.225 -0.020 RESID 170 (L): C 173.496 173.496 175.214 -1.718 RESID 170 (L): CA 50.766 50.766 54.190 -3.424 RESID 170 (L): CB 42.906 42.906 44.301 -1.395 RESID 170 (L): H 8.097 8.097 8.513 -0.416 RESID 171 (L): N 124.862 124.862 126.103 -1.241 RESID 171 (L): HA 5.173 5.173 5.056 0.117 RESID 171 (L): C 172.309 172.309 175.378 -3.069 RESID 171 (L): CA 50.683 50.683 53.935 -3.252 RESID 171 (L): CB 42.003 42.003 45.950 -3.947 RESID 171 (L): H 8.832 8.832 9.058 -0.226 RESID 172 (L): N 120.993 120.993 121.088 -0.095 RESID 172 (L): HA 5.442 5.442 5.504 -0.062 RESID 172 (L): C 173.470 173.470 176.074 -2.604 RESID 172 (L): CA 50.643 50.643 53.293 -2.650 RESID 172 (L): CB 42.887 42.887 45.271 -2.384 RESID 172 (L): H 8.749 8.749 8.924 -0.175 RESID 173 (I): N 122.853 122.853 121.652 1.201 RESID 173 (I): HA 4.767 4.767 5.032 -0.265 RESID 173 (I): C 172.167 172.167 175.306 -3.139 RESID 173 (I): CA 58.772 58.772 59.468 -0.696 RESID 173 (I): CB 37.255 37.255 37.515 -0.260 RESID 173 (I): H 8.995 8.995 8.858 0.137 RESID 174 (R): N 123.857 123.857 126.816 -2.959 RESID 174 (R): HA 4.677 4.677 4.874 -0.197 RESID 174 (R): C 172.976 172.976 175.186 -2.210 RESID 174 (R): CA 51.432 51.432 54.238 -2.806 RESID 174 (R): CB 32.071 32.071 35.111 -3.040 RESID 174 (R): H 8.719 8.719 9.427 -0.708 RESID 175 (G): N 107.316 107.316 107.555 -0.239 RESID 175 (G): C 171.907 171.907 173.792 -1.885 RESID 175 (G): CA 42.856 42.856 44.129 -1.273 RESID 175 (G): H 8.819 8.819 8.631 0.188 RESID 176 (K): N 123.236 123.236 122.882 0.354 RESID 176 (K): HA 4.186 4.186 4.343 -0.157 RESID 176 (K): C 174.264 174.264 177.107 -2.843 RESID 176 (K): CA 54.457 54.457 55.729 -1.272 RESID 176 (K): CB 30.881 30.881 33.163 -2.282 RESID 176 (K): H 7.892 7.892 8.293 -0.401 RESID 177 (I): N 123.107 123.107 122.941 0.166 RESID 177 (I): HA 4.125 4.125 4.145 -0.020 RESID 177 (I): C 173.624 173.624 176.198 -2.574 RESID 177 (I): CA 58.457 58.457 61.840 -3.383 RESID 177 (I): CB 35.974 35.974 38.379 -2.405 RESID 177 (I): H 8.336 8.336 8.315 0.021 RESID 178 (S): N 119.794 119.794 121.735 -1.941 RESID 178 (S): HA 4.412 4.412 4.633 -0.221 RESID 178 (S): C 171.390 171.390 174.084 -2.694 RESID 178 (S): CA 55.133 55.133 57.621 -2.488 RESID 178 (S): CB 61.209 61.209 64.459 -3.249 RESID 178 (S): H 8.321 8.321 8.514 -0.193 RESID 179 (N): N 121.785 121.785 121.700 0.085 RESID 179 (N): HA 4.739 4.739 5.080 -0.341 RESID 179 (N): C 171.591 171.591 174.600 -3.009 RESID 179 (N): CA 50.627 50.627 53.284 -2.657 RESID 179 (N): CB 36.475 36.475 38.844 -2.369 RESID 179 (N): H 8.434 8.434 8.675 -0.241 N HA C CA CB H RESID 97 (E): 0.480 -0.547 -3.883 -2.187 -3.327 0.070 RESID 98 (G): -0.649 ----- -4.498 -3.912 ----- -0.193 RESID 99 (R): -2.466 -0.287 -2.308 -3.053 -3.045 0.523 RESID 100 (H): 4.392 -0.174 -2.755 -2.111 -4.149 0.999 RESID 101 (M): -1.305 -0.193 -3.495 -2.274 -3.211 0.010 RESID 102 (D): -0.262 0.154 -2.427 -2.897 -2.459 -0.057 RESID 103 (L): -3.723 0.447 -3.166 -3.159 -0.296 0.048 RESID 104 (T): -3.129 0.068 -4.124 -2.986 -1.893 -0.297 RESID 105 (I): -1.823 0.173 -3.045 -3.144 -2.598 0.809 RESID 106 (S): 0.532 -0.032 -2.152 -4.166 -5.072 -0.101 RESID 107 (N): 2.767 0.130 -2.826 -3.463 -3.344 -0.183 RESID 108 (E): -1.873 -0.116 -2.183 -2.893 -2.030 -0.023 RESID 109 (L): 1.090 -0.076 -1.780 -2.189 -4.776 0.661 RESID 110 (T): -1.812 -0.085 -2.101 -3.598 -2.325 -0.660 RESID 111 (G): 2.241 ----- -3.396 -2.135 ----- 0.378 RESID 112 (E): -1.636 -0.174 -3.556 -2.568 -1.054 -0.236 RESID 113 (I): 0.450 0.447 -3.966 -2.037 -0.517 -0.239 RESID 114 (Y): 1.330 0.017 -4.724 -3.042 -1.778 0.487 RESID 115 (G): 2.143 ----- -3.384 -2.933 ----- -0.291 RESID 116 (P): ----- 0.155 -2.346 -3.340 -0.083 ----- RESID 117 (I): 1.958 -0.191 -3.933 -2.959 -2.359 0.877 RESID 118 (E): -1.612 0.254 -2.148 -2.295 -1.432 -0.311 RESID 119 (V): 0.930 0.066 -2.117 -3.213 -2.942 0.200 RESID 120 (S): -0.597 -0.838 -2.741 -2.155 -4.751 -0.448 RESID 121 (E): 2.058 0.039 -4.792 -3.860 -2.876 -0.153 RESID 122 (D): -3.316 -0.117 -2.640 -2.235 -1.968 -0.567 RESID 123 (M): 0.866 -0.262 -2.188 -2.542 -2.221 -0.230 RESID 124 (A): 1.039 -0.411 -0.455 -2.060 -3.505 0.390 RESID 125 (L): 2.338 -0.257 -2.538 -2.816 -4.553 -0.295 RESID 126 (T): -2.753 -0.304 -1.745 -3.214 -2.641 -0.837 RESID 127 (D): -0.731 0.121 -2.015 -2.611 -2.291 -0.936 RESID 128 (L): 2.719 0.078 -2.507 -2.583 -4.040 -0.257 RESID 129 (I): 0.653 -0.270 -2.811 -3.597 -4.085 0.682 RESID 130 (A): -1.995 0.192 -1.432 -2.561 -2.897 -0.460 RESID 131 (L): 2.435 0.131 -2.562 -2.130 -2.961 -0.360 RESID 132 (L): -0.213 -0.119 -1.049 -2.956 -3.325 0.480 RESID 133 (Q): 2.860 0.239 -3.704 -2.610 -2.006 0.311 RESID 134 (A): -0.043 -0.018 -1.215 -2.144 -2.756 -0.103 RESID 135 (D): -3.615 0.142 -2.010 -2.338 -2.428 -0.166 RESID 136 (C): -4.102 0.057 -3.664 -4.343 -1.361 -0.370 RESID 137 (G): -0.469 ----- -2.335 -1.891 ----- 0.234 RESID 138 (F): -0.445 0.139 -3.175 -3.820 -2.036 -0.586 RESID 139 (D): 6.445 -0.198 -2.443 -3.761 -3.473 3.046 RESID 140 (K): -1.017 -0.114 -2.529 -2.570 -2.379 0.131 RESID 141 (T): -0.746 -0.180 -2.385 -1.330 -2.687 0.125 RESID 142 (K): -0.419 0.067 -2.718 -3.169 -0.518 -0.623 RESID 143 (H): 5.058 0.444 -2.502 -3.946 0.177 0.032 RESID 144 (D): -0.610 -0.142 -2.986 -2.400 -0.881 0.075 RESID 145 (L): -0.304 -0.074 -2.903 -3.610 -2.730 0.323 RESID 146 (Y): 0.911 -0.516 -1.705 -2.039 -2.114 0.322 RESID 147 (Y): -2.688 0.013 -2.174 -3.305 -4.644 -0.373 RESID 148 (N): -0.402 -0.096 -3.037 -1.542 -3.865 0.133 RESID 149 (M): 4.383 0.208 -2.330 -3.523 -1.346 0.011 RESID 150 (D): 1.610 -0.109 -2.545 -1.408 -3.744 0.210 RESID 151 (I): 1.201 -0.494 -2.121 -2.254 -1.913 -0.118 RESID 152 (L): 0.557 0.040 -3.848 -3.474 -2.247 0.392 RESID 153 (D): -0.567 -0.067 -3.601 -2.761 -2.712 0.178 RESID 154 (S): -4.334 -0.369 -3.451 -2.014 -2.498 -0.641 RESID 155 (N): 0.314 -0.088 -2.037 -2.755 -2.708 0.281 RESID 156 (R): -0.409 -0.155 -2.483 -2.029 -2.204 0.092 RESID 157 (T): -2.288 -0.125 -3.194 -2.665 -2.357 -0.398 RESID 158 (Q): 0.556 -0.127 -3.497 -2.272 -1.761 -0.621 RESID 159 (S): 1.261 -0.086 -3.586 -3.813 -1.714 -0.321 RESID 160 (L): -6.467 -0.130 -1.829 -2.701 -4.596 -0.596 RESID 161 (K): -2.636 0.082 -0.583 -3.333 -2.226 0.086 RESID 162 (E): 2.855 -0.223 -2.529 -2.318 -2.336 0.121 RESID 163 (L): 2.118 -0.306 -3.081 -2.161 -2.222 0.480 RESID 164 (G): -0.803 ----- -2.665 -2.770 ----- 0.084 RESID 165 (L): -0.960 -0.694 -3.283 -1.838 -2.790 -0.349 RESID 166 (K): 0.532 -0.259 -4.591 -2.953 -2.341 -0.411 RESID 167 (T): -0.994 -0.219 -3.691 -2.595 -1.601 -0.402 RESID 168 (D): 2.060 -0.277 -2.299 0.071 -4.550 0.650 RESID 169 (D): 0.867 -0.086 -3.437 -1.875 -2.150 0.118 RESID 170 (L): -2.297 -0.020 -1.718 -3.424 -1.395 -0.416 RESID 171 (L): -1.241 0.117 -3.069 -3.252 -3.947 -0.226 RESID 172 (L): -0.095 -0.062 -2.604 -2.650 -2.384 -0.175 RESID 173 (I): 1.201 -0.265 -3.139 -0.696 -0.260 0.137 RESID 174 (R): -2.959 -0.197 -2.210 -2.806 -3.040 -0.708 RESID 175 (G): -0.239 ----- -1.885 -1.273 ----- 0.188 RESID 176 (K): 0.354 -0.157 -2.843 -1.272 -2.282 -0.401 RESID 177 (I): 0.166 -0.020 -2.574 -3.383 -2.405 0.021 RESID 178 (S): -1.941 -0.221 -2.694 -2.488 -3.249 -0.193 RESID 179 (N): 0.085 -0.341 -3.009 -2.657 -2.369 -0.241 DATA CS_STAT_INFO N RMS: 2.193 ppm Count: 83 Average Difference: 0.102 +/- 2.204 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 90 Average Difference: 0.065 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 2.867 ppm Count: 84 Average Difference: 2.740 +/- 0.851 ppm DATA CS_STAT_INFO CA RMS: 2.777 ppm Count: 84 Average Difference: 2.666 +/- 0.782 ppm DATA CS_STAT_INFO CB RMS: 2.769 ppm Count: 78 Average Difference: 2.520 +/- 1.156 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 83 Average Difference: 0.018 +/- 0.527 ppm ############################################################################ For conformer 40: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 120.037 3.332 RESID 96 (I): HA 4.028 4.028 4.567 -0.539 RESID 96 (I): C 173.090 173.090 175.701 -2.611 RESID 96 (I): CA 58.179 58.179 60.565 -2.386 RESID 96 (I): CB 35.986 35.986 39.650 -3.664 RESID 96 (I): H 7.966 7.966 8.078 -0.112 RESID 97 (E): N 125.407 125.407 121.611 3.796 RESID 97 (E): HA 4.223 4.223 4.450 -0.227 RESID 97 (E): C 173.962 173.962 176.656 -2.694 RESID 97 (E): CA 53.771 53.771 56.062 -2.291 RESID 97 (E): CB 27.694 27.694 31.810 -4.116 RESID 97 (E): H 8.445 8.445 8.578 -0.133 RESID 98 (G): N 110.529 110.529 107.833 2.696 RESID 98 (G): C 171.069 171.069 174.102 -3.033 RESID 98 (G): CA 42.322 42.322 44.919 -2.597 RESID 98 (G): H 8.333 8.333 8.470 -0.137 RESID 99 (R): N 120.647 120.647 118.567 2.080 RESID 99 (R): HA 4.193 4.193 4.745 -0.552 RESID 99 (R): C 173.490 173.490 175.655 -2.165 RESID 99 (R): CA 53.749 53.749 53.645 0.104 RESID 99 (R): CB 27.949 27.949 33.428 -5.479 RESID 99 (R): H 8.388 8.388 8.861 -0.473 RESID 100 (H): N 120.797 120.797 119.154 1.643 RESID 100 (H): HA 5.215 5.215 5.378 -0.163 RESID 100 (H): C 170.919 170.919 175.295 -4.376 RESID 100 (H): CA 51.853 51.853 55.134 -3.281 RESID 100 (H): CB 28.876 28.876 32.443 -3.567 RESID 100 (H): H 8.427 8.427 8.540 -0.113 RESID 101 (M): N 118.999 118.999 119.016 -0.017 RESID 101 (M): HA 4.600 4.600 4.805 -0.205 RESID 101 (M): C 170.000 170.000 173.726 -3.726 RESID 101 (M): CA 51.785 51.785 54.392 -2.607 RESID 101 (M): CB 33.540 33.540 36.628 -3.088 RESID 101 (M): H 9.123 9.123 9.057 0.066 RESID 102 (D): N 122.054 122.054 122.297 -0.243 RESID 102 (D): HA 5.491 5.491 5.368 0.123 RESID 102 (D): C 173.413 173.413 175.363 -1.950 RESID 102 (D): CA 50.320 50.320 54.031 -3.711 RESID 102 (D): CB 39.722 39.722 42.667 -2.945 RESID 102 (D): H 8.469 8.469 8.500 -0.031 RESID 103 (L): N 122.521 122.521 126.250 -3.729 RESID 103 (L): HA 5.046 5.046 4.818 0.228 RESID 103 (L): C 173.374 173.374 176.238 -2.864 RESID 103 (L): CA 50.607 50.607 53.631 -3.024 RESID 103 (L): CB 43.482 43.482 44.401 -0.919 RESID 103 (L): H 8.906 8.906 8.757 0.149 RESID 104 (T): N 118.388 118.388 120.897 -2.509 RESID 104 (T): HA 4.742 4.742 4.773 -0.031 RESID 104 (T): C 169.447 169.447 173.303 -3.856 RESID 104 (T): CA 59.633 59.633 62.148 -2.515 RESID 104 (T): CB 67.582 67.582 70.125 -2.543 RESID 104 (T): H 8.252 8.252 8.677 -0.425 RESID 105 (I): N 125.507 125.507 125.733 -0.226 RESID 105 (I): HA 5.101 5.101 4.694 0.407 RESID 105 (I): C 172.181 172.181 174.864 -2.683 RESID 105 (I): CA 55.943 55.943 59.075 -3.132 RESID 105 (I): CB 37.062 37.062 39.230 -2.168 RESID 105 (I): H 8.899 8.899 8.334 0.565 RESID 106 (S): N 121.089 121.089 121.584 -0.495 RESID 106 (S): HA 5.069 5.069 4.909 0.160 RESID 106 (S): C 170.721 170.721 172.860 -2.139 RESID 106 (S): CA 52.959 52.959 57.401 -4.442 RESID 106 (S): CB 61.679 61.679 66.424 -4.745 RESID 106 (S): H 9.002 9.002 9.248 -0.246 RESID 107 (N): N 125.868 125.868 124.124 1.744 RESID 107 (N): HA 4.979 4.979 4.989 -0.010 RESID 107 (N): C 172.989 172.989 175.527 -2.538 RESID 107 (N): CA 49.736 49.736 52.543 -2.807 RESID 107 (N): CB 36.444 36.444 38.423 -1.980 RESID 107 (N): H 8.925 8.925 9.139 -0.214 RESID 108 (E): N 125.394 125.394 125.995 -0.601 RESID 108 (E): HA 4.056 4.056 4.068 -0.012 RESID 108 (E): C 175.116 175.116 177.389 -2.273 RESID 108 (E): CA 55.648 55.648 59.076 -3.428 RESID 108 (E): CB 27.700 27.700 29.599 -1.899 RESID 108 (E): H 8.812 8.812 8.398 0.414 RESID 109 (L): N 118.962 118.962 118.440 0.522 RESID 109 (L): HA 4.237 4.237 4.278 -0.041 RESID 109 (L): C 176.749 176.749 178.842 -2.093 RESID 109 (L): CA 54.582 54.582 57.073 -2.491 RESID 109 (L): CB 37.973 37.973 42.397 -4.424 RESID 109 (L): H 8.451 8.451 7.841 0.610 RESID 110 (T): N 106.273 106.273 107.029 -0.756 RESID 110 (T): HA 4.347 4.347 4.436 -0.089 RESID 110 (T): C 173.847 173.847 176.107 -2.260 RESID 110 (T): CA 58.381 58.381 61.875 -3.494 RESID 110 (T): CB 67.866 67.866 71.069 -3.203 RESID 110 (T): H 7.277 7.277 7.640 -0.363 RESID 111 (G): N 111.840 111.840 110.636 1.204 RESID 111 (G): C 171.299 171.299 174.658 -3.359 RESID 111 (G): CA 42.965 42.965 45.129 -2.164 RESID 111 (G): H 8.277 8.277 8.476 -0.199 RESID 112 (E): N 119.781 119.781 121.230 -1.449 RESID 112 (E): HA 4.164 4.164 4.463 -0.299 RESID 112 (E): C 171.995 171.995 175.543 -3.548 RESID 112 (E): CA 53.639 53.639 55.543 -1.904 RESID 112 (E): CB 29.521 29.521 30.748 -1.227 RESID 112 (E): H 7.529 7.529 7.828 -0.299 RESID 113 (I): N 122.444 122.444 120.922 1.522 RESID 113 (I): HA 4.703 4.703 4.336 0.367 RESID 113 (I): C 172.266 172.266 176.093 -3.827 RESID 113 (I): CA 56.970 56.970 59.099 -2.129 RESID 113 (I): CB 37.026 37.026 38.517 -1.491 RESID 113 (I): H 8.171 8.171 8.419 -0.248 RESID 114 (Y): N 128.112 128.112 126.352 1.760 RESID 114 (Y): HA 4.770 4.770 4.756 0.014 RESID 114 (Y): C 171.658 171.658 176.296 -4.638 RESID 114 (Y): CA 53.773 53.773 56.757 -2.984 RESID 114 (Y): CB 38.812 38.812 40.931 -2.119 RESID 114 (Y): H 9.437 9.437 9.040 0.397 RESID 115 (G): N 110.310 110.310 108.358 1.952 RESID 115 (G): C 168.928 168.928 172.521 -3.593 RESID 115 (G): CA 40.748 40.748 43.689 -2.941 RESID 115 (G): H 8.382 8.382 8.725 -0.343 RESID 116 (P): HA 4.636 4.636 4.532 0.104 RESID 116 (P): C 173.928 173.928 176.274 -2.346 RESID 116 (P): CA 59.684 59.684 62.698 -3.014 RESID 116 (P): CB 31.606 31.606 31.845 -0.239 RESID 117 (I): N 123.634 123.634 120.871 2.763 RESID 117 (I): HA 4.341 4.341 4.552 -0.211 RESID 117 (I): C 171.195 171.195 175.058 -3.863 RESID 117 (I): CA 57.024 57.024 59.654 -2.630 RESID 117 (I): CB 37.275 37.275 40.427 -3.152 RESID 117 (I): H 9.534 9.534 8.800 0.734 RESID 118 (E): N 125.901 125.901 127.556 -1.655 RESID 118 (E): HA 5.016 5.016 4.423 0.593 RESID 118 (E): C 173.573 173.573 175.601 -2.028 RESID 118 (E): CA 52.809 52.809 56.154 -3.345 RESID 118 (E): CB 27.887 27.887 29.799 -1.912 RESID 118 (E): H 8.296 8.296 8.630 -0.334 RESID 119 (V): N 119.239 119.239 119.657 -0.418 RESID 119 (V): HA 4.615 4.615 4.477 0.138 RESID 119 (V): C 172.108 172.108 173.842 -1.734 RESID 119 (V): CA 55.743 55.743 58.742 -2.999 RESID 119 (V): CB 32.959 32.959 35.775 -2.816 RESID 119 (V): H 8.979 8.979 8.713 0.266 RESID 120 (S): N 114.845 114.845 114.928 -0.083 RESID 120 (S): HA 4.383 4.383 5.254 -0.871 RESID 120 (S): C 173.572 173.572 176.376 -2.804 RESID 120 (S): CA 54.569 54.569 55.706 -1.137 RESID 120 (S): CB 61.278 61.278 65.275 -3.997 RESID 120 (S): H 8.171 8.171 8.679 -0.508 RESID 121 (E): N 124.493 124.493 124.963 -0.470 RESID 121 (E): HA 4.033 4.033 4.079 -0.046 RESID 121 (E): C 171.865 171.865 176.715 -4.850 RESID 121 (E): CA 55.546 55.546 59.163 -3.617 RESID 121 (E): CB 26.688 26.688 29.649 -2.961 RESID 121 (E): H 8.474 8.474 8.678 -0.204 RESID 122 (D): N 114.875 114.875 118.915 -4.040 RESID 122 (D): HA 4.643 4.643 4.820 -0.177 RESID 122 (D): C 172.956 172.956 175.117 -2.161 RESID 122 (D): CA 51.240 51.240 52.799 -1.559 RESID 122 (D): CB 38.661 38.661 41.391 -2.729 RESID 122 (D): H 7.755 7.755 7.777 -0.022 RESID 123 (M): N 122.256 122.256 120.782 1.474 RESID 123 (M): HA 3.990 3.990 4.329 -0.339 RESID 123 (M): C 172.097 172.097 174.554 -2.457 RESID 123 (M): CA 53.909 53.909 56.270 -2.361 RESID 123 (M): CB 31.724 31.724 33.777 -2.053 RESID 123 (M): H 7.401 7.401 7.459 -0.058 RESID 124 (A): N 127.989 127.989 127.566 0.423 RESID 124 (A): HA 4.185 4.185 4.443 -0.258 RESID 124 (A): C 177.582 177.582 178.064 -0.482 RESID 124 (A): CA 49.111 49.111 51.550 -2.439 RESID 124 (A): CB 16.897 16.897 20.061 -3.164 RESID 124 (A): H 8.852 8.852 8.630 0.222 RESID 125 (L): N 124.744 124.744 123.034 1.710 RESID 125 (L): HA 3.810 3.810 4.064 -0.254 RESID 125 (L): C 175.807 175.807 178.415 -2.608 RESID 125 (L): CA 55.705 55.705 58.361 -2.656 RESID 125 (L): CB 37.002 37.002 41.504 -4.502 RESID 125 (L): H 8.624 8.624 9.025 -0.401 RESID 126 (T): N 107.639 107.639 110.797 -3.158 RESID 126 (T): HA 3.747 3.747 4.038 -0.291 RESID 126 (T): C 174.479 174.479 176.439 -1.960 RESID 126 (T): CA 62.482 62.482 65.982 -3.500 RESID 126 (T): CB 65.431 65.431 68.038 -2.607 RESID 126 (T): H 7.704 7.704 8.559 -0.855 RESID 127 (D): N 121.897 121.897 123.227 -1.330 RESID 127 (D): HA 4.600 4.600 4.533 0.067 RESID 127 (D): C 175.970 175.970 178.142 -2.172 RESID 127 (D): CA 54.281 54.281 56.957 -2.676 RESID 127 (D): CB 37.779 37.779 40.011 -2.232 RESID 127 (D): H 7.020 7.020 7.900 -0.880 RESID 128 (L): N 125.095 125.095 122.451 2.644 RESID 128 (L): HA 4.093 4.093 4.025 0.068 RESID 128 (L): C 175.625 175.625 178.152 -2.527 RESID 128 (L): CA 55.275 55.275 57.882 -2.607 RESID 128 (L): CB 37.801 37.801 41.826 -4.025 RESID 128 (L): H 7.775 7.775 8.143 -0.368 RESID 129 (I): N 119.087 119.087 118.380 0.707 RESID 129 (I): HA 3.171 3.171 3.527 -0.356 RESID 129 (I): C 174.699 174.699 177.567 -2.868 RESID 129 (I): CA 61.600 61.600 65.249 -3.650 RESID 129 (I): CB 33.160 33.160 37.305 -4.145 RESID 129 (I): H 8.506 8.506 7.853 0.653 RESID 130 (A): N 121.150 121.150 123.217 -2.067 RESID 130 (A): HA 4.229 4.229 3.981 0.248 RESID 130 (A): C 178.076 178.076 179.445 -1.369 RESID 130 (A): CA 52.675 52.675 55.270 -2.595 RESID 130 (A): CB 15.091 15.091 18.250 -3.159 RESID 130 (A): H 7.414 7.414 7.901 -0.487 RESID 131 (L): N 122.122 122.122 119.767 2.355 RESID 131 (L): HA 4.133 4.133 4.008 0.125 RESID 131 (L): C 175.953 175.953 178.464 -2.511 RESID 131 (L): CA 55.738 55.738 57.932 -2.194 RESID 131 (L): CB 39.175 39.175 42.143 -2.968 RESID 131 (L): H 7.411 7.411 7.800 -0.389 RESID 132 (L): N 118.373 118.373 118.628 -0.255 RESID 132 (L): HA 3.720 3.720 3.890 -0.170 RESID 132 (L): C 178.439 178.439 179.645 -1.206 RESID 132 (L): CA 54.750 54.750 57.593 -2.843 RESID 132 (L): CB 37.945 37.945 41.267 -3.322 RESID 132 (L): H 8.393 8.393 7.860 0.533 RESID 133 (Q): N 121.342 121.342 118.739 2.603 RESID 133 (Q): HA 4.671 4.671 4.516 0.155 RESID 133 (Q): C 174.767 174.767 178.576 -3.809 RESID 133 (Q): CA 55.942 55.942 58.712 -2.770 RESID 133 (Q): CB 26.894 26.894 28.812 -1.918 RESID 133 (Q): H 8.879 8.879 8.551 0.328 RESID 134 (A): N 121.096 121.096 121.283 -0.187 RESID 134 (A): HA 4.157 4.157 4.172 -0.015 RESID 134 (A): C 177.346 177.346 178.690 -1.344 RESID 134 (A): CA 52.093 52.093 54.277 -2.184 RESID 134 (A): CB 16.159 16.159 18.833 -2.674 RESID 134 (A): H 7.446 7.446 7.568 -0.122 RESID 135 (D): N 114.176 114.176 118.690 -4.514 RESID 135 (D): HA 4.781 4.781 4.593 0.188 RESID 135 (D): C 175.627 175.627 177.787 -2.160 RESID 135 (D): CA 53.144 53.144 56.007 -2.863 RESID 135 (D): CB 40.130 40.130 41.979 -1.849 RESID 135 (D): H 8.422 8.422 8.636 -0.214 RESID 136 (C): N 114.632 114.632 117.926 -3.294 RESID 136 (C): HA 4.115 4.115 4.126 -0.011 RESID 136 (C): C 171.829 171.829 175.539 -3.710 RESID 136 (C): CA 54.206 54.206 58.778 -4.572 RESID 136 (C): CB 26.851 26.851 28.030 -1.179 RESID 136 (C): H 7.675 7.675 7.627 0.048 RESID 137 (G): N 106.852 106.852 107.548 -0.696 RESID 137 (G): C 171.901 171.901 174.113 -2.212 RESID 137 (G): CA 43.718 43.718 45.610 -1.892 RESID 137 (G): H 7.829 7.829 7.629 0.200 RESID 138 (F): N 120.603 120.603 121.313 -0.710 RESID 138 (F): HA 4.484 4.484 4.419 0.065 RESID 138 (F): C 171.363 171.363 174.264 -2.901 RESID 138 (F): CA 55.646 55.646 58.833 -3.187 RESID 138 (F): CB 38.335 38.335 40.197 -1.862 RESID 138 (F): H 7.339 7.339 7.909 -0.570 RESID 139 (D): N 133.493 133.493 126.965 6.528 RESID 139 (D): HA 4.649 4.649 4.770 -0.121 RESID 139 (D): C 173.524 173.524 175.242 -1.718 RESID 139 (D): CA 49.009 49.009 51.832 -2.823 RESID 139 (D): CB 39.445 39.445 41.929 -2.484 RESID 139 (D): H 10.624 10.624 7.765 2.859 RESID 140 (K): N 124.540 124.540 124.447 0.093 RESID 140 (K): HA 3.972 3.972 3.982 -0.010 RESID 140 (K): C 174.182 174.182 177.290 -3.108 RESID 140 (K): CA 55.738 55.738 58.002 -2.264 RESID 140 (K): CB 29.829 29.829 31.563 -1.734 RESID 140 (K): H 8.858 8.858 8.494 0.364 RESID 141 (T): N 109.766 109.766 110.209 -0.443 RESID 141 (T): HA 4.200 4.200 4.312 -0.112 RESID 141 (T): C 172.694 172.694 175.209 -2.515 RESID 141 (T): CA 60.690 60.690 63.863 -3.173 RESID 141 (T): CB 66.700 66.700 69.454 -2.754 RESID 141 (T): H 8.477 8.477 8.250 0.227 RESID 142 (K): N 118.834 118.834 119.290 -0.456 RESID 142 (K): HA 4.293 4.293 4.287 0.006 RESID 142 (K): C 173.009 173.009 175.902 -2.893 RESID 142 (K): CA 53.557 53.557 57.112 -3.555 RESID 142 (K): CB 33.173 33.173 34.989 -1.817 RESID 142 (K): H 7.078 7.078 7.511 -0.433 RESID 143 (H): N 121.743 121.743 117.333 4.410 RESID 143 (H): HA 5.411 5.411 5.077 0.334 RESID 143 (H): C 170.614 170.614 173.225 -2.611 RESID 143 (H): CA 51.177 51.177 55.021 -3.844 RESID 143 (H): CB 33.980 33.980 33.891 0.089 RESID 143 (H): H 8.044 8.044 8.189 -0.145 RESID 144 (D): N 118.538 118.538 119.069 -0.531 RESID 144 (D): HA 5.194 5.194 5.362 -0.168 RESID 144 (D): C 171.326 171.326 174.365 -3.039 RESID 144 (D): CA 50.729 50.729 52.800 -2.071 RESID 144 (D): CB 44.169 44.169 45.002 -0.833 RESID 144 (D): H 9.037 9.037 9.181 -0.144 RESID 145 (L): N 123.222 123.222 122.806 0.416 RESID 145 (L): HA 5.195 5.195 5.323 -0.128 RESID 145 (L): C 172.097 172.097 175.195 -3.098 RESID 145 (L): CA 50.489 50.489 54.026 -3.537 RESID 145 (L): CB 42.073 42.073 45.231 -3.158 RESID 145 (L): H 9.211 9.211 8.813 0.398 RESID 146 (Y): N 124.523 124.523 122.896 1.627 RESID 146 (Y): HA 5.125 5.125 5.651 -0.526 RESID 146 (Y): C 172.960 172.960 174.549 -1.589 RESID 146 (Y): CA 54.224 54.224 56.167 -1.943 RESID 146 (Y): CB 39.521 39.521 42.102 -2.581 RESID 146 (Y): H 9.729 9.729 9.264 0.465 RESID 147 (Y): N 120.278 120.278 123.120 -2.842 RESID 147 (Y): HA 4.981 4.981 4.959 0.022 RESID 147 (Y): C 172.603 172.603 174.795 -2.192 RESID 147 (Y): CA 53.023 53.023 56.197 -3.175 RESID 147 (Y): CB 37.861 37.861 42.105 -4.244 RESID 147 (Y): H 8.847 8.847 9.183 -0.336 RESID 148 (N): N 127.571 127.571 127.619 -0.048 RESID 148 (N): HA 3.931 3.931 4.076 -0.145 RESID 148 (N): C 171.666 171.666 174.714 -3.048 RESID 148 (N): CA 52.146 52.146 53.876 -1.730 RESID 148 (N): CB 33.744 33.744 37.514 -3.770 RESID 148 (N): H 9.240 9.240 9.196 0.044 RESID 149 (M): N 114.800 114.800 109.893 4.907 RESID 149 (M): HA 4.332 4.332 4.266 0.066 RESID 149 (M): C 172.569 172.569 175.220 -2.651 RESID 149 (M): CA 53.375 53.375 57.007 -3.632 RESID 149 (M): CB 29.579 29.579 31.219 -1.640 RESID 149 (M): H 8.435 8.435 8.134 0.301 RESID 150 (D): N 120.771 120.771 120.460 0.311 RESID 150 (D): HA 4.901 4.901 5.036 -0.135 RESID 150 (D): C 171.523 171.523 174.558 -3.035 RESID 150 (D): CA 50.774 50.774 52.792 -2.018 RESID 150 (D): CB 40.618 40.618 43.820 -3.202 RESID 150 (D): H 8.049 8.049 7.824 0.225 RESID 151 (I): N 122.426 122.426 120.975 1.451 RESID 151 (I): HA 3.432 3.432 3.900 -0.468 RESID 151 (I): C 173.911 173.911 175.929 -2.018 RESID 151 (I): CA 58.923 58.923 60.765 -1.842 RESID 151 (I): CB 36.323 36.323 38.535 -2.212 RESID 151 (I): H 8.167 8.167 8.258 -0.091 RESID 152 (L): N 130.060 130.060 130.011 0.049 RESID 152 (L): HA 4.347 4.347 4.318 0.029 RESID 152 (L): C 171.941 171.941 175.824 -3.883 RESID 152 (L): CA 50.434 50.434 53.998 -3.564 RESID 152 (L): CB 39.131 39.131 40.996 -1.865 RESID 152 (L): H 8.879 8.879 8.409 0.470 RESID 153 (D): N 123.724 123.724 124.576 -0.852 RESID 153 (D): HA 4.401 4.401 4.553 -0.152 RESID 153 (D): C 173.776 173.776 177.643 -3.867 RESID 153 (D): CA 51.498 51.498 55.023 -3.525 RESID 153 (D): CB 39.232 39.232 41.700 -2.469 RESID 153 (D): H 8.263 8.263 7.959 0.304 RESID 154 (S): N 118.520 118.520 120.480 -1.960 RESID 154 (S): HA 3.946 3.946 4.161 -0.215 RESID 154 (S): C 171.147 171.147 175.261 -4.114 RESID 154 (S): CA 57.414 57.414 61.012 -3.598 RESID 154 (S): CB 60.625 60.625 63.054 -2.429 RESID 154 (S): H 8.148 8.148 8.765 -0.617 RESID 155 (N): N 117.858 117.858 118.655 -0.797 RESID 155 (N): HA 4.669 4.669 4.669 -0.000 RESID 155 (N): C 173.214 173.214 175.280 -2.066 RESID 155 (N): CA 50.617 50.617 53.144 -2.527 RESID 155 (N): CB 36.386 36.386 38.758 -2.372 RESID 155 (N): H 8.447 8.447 8.082 0.365 RESID 156 (R): N 120.412 120.412 120.626 -0.214 RESID 156 (R): HA 4.275 4.275 4.238 0.037 RESID 156 (R): C 173.254 173.254 175.569 -2.315 RESID 156 (R): CA 54.165 54.165 57.154 -2.989 RESID 156 (R): CB 28.513 28.513 30.441 -1.928 RESID 156 (R): H 7.573 7.573 7.599 -0.026 RESID 157 (T): N 111.331 111.331 116.452 -5.121 RESID 157 (T): HA 4.299 4.299 4.464 -0.165 RESID 157 (T): C 171.802 171.802 174.669 -2.867 RESID 157 (T): CA 58.545 58.545 61.276 -2.731 RESID 157 (T): CB 66.406 66.406 68.490 -2.084 RESID 157 (T): H 8.074 8.074 8.420 -0.346 RESID 158 (Q): N 121.132 121.132 119.982 1.150 RESID 158 (Q): HA 4.300 4.300 4.364 -0.064 RESID 158 (Q): C 171.791 171.791 174.801 -3.010 RESID 158 (Q): CA 54.040 54.040 55.902 -1.862 RESID 158 (Q): CB 28.518 28.518 30.495 -1.977 RESID 158 (Q): H 7.212 7.212 7.897 -0.685 RESID 159 (S): N 116.035 116.035 114.657 1.378 RESID 159 (S): HA 4.914 4.914 5.069 -0.155 RESID 159 (S): C 172.686 172.686 176.681 -3.995 RESID 159 (S): CA 53.828 53.828 57.105 -3.277 RESID 159 (S): CB 63.291 63.291 64.919 -1.628 RESID 159 (S): H 8.675 8.675 8.799 -0.124 RESID 160 (L): N 117.232 117.232 123.954 -6.722 RESID 160 (L): HA 3.750 3.750 3.844 -0.094 RESID 160 (L): C 176.536 176.536 178.391 -1.855 RESID 160 (L): CA 55.384 55.384 58.206 -2.822 RESID 160 (L): CB 36.695 36.695 40.996 -4.301 RESID 160 (L): H 8.165 8.165 8.845 -0.680 RESID 161 (K): N 117.371 117.371 119.104 -1.733 RESID 161 (K): HA 3.996 3.996 4.090 -0.094 RESID 161 (K): C 177.885 177.885 178.452 -0.567 RESID 161 (K): CA 56.215 56.215 58.818 -2.603 RESID 161 (K): CB 30.046 30.046 31.632 -1.586 RESID 161 (K): H 8.279 8.279 8.463 -0.184 RESID 162 (E): N 121.556 121.556 119.516 2.040 RESID 162 (E): HA 3.888 3.888 4.158 -0.270 RESID 162 (E): C 175.783 175.783 178.137 -2.354 RESID 162 (E): CA 56.189 56.189 58.280 -2.091 RESID 162 (E): CB 27.097 27.097 29.426 -2.329 RESID 162 (E): H 7.785 7.785 7.748 0.037 RESID 163 (L): N 118.309 118.309 116.923 1.386 RESID 163 (L): HA 4.077 4.077 4.385 -0.308 RESID 163 (L): C 174.035 174.035 177.349 -3.314 RESID 163 (L): CA 52.855 52.855 55.126 -2.271 RESID 163 (L): CB 39.739 39.739 42.197 -2.458 RESID 163 (L): H 7.761 7.761 7.253 0.508 RESID 164 (G): N 105.113 105.113 106.161 -1.048 RESID 164 (G): C 171.419 171.419 173.966 -2.547 RESID 164 (G): CA 42.400 42.400 45.245 -2.845 RESID 164 (G): H 7.541 7.541 7.426 0.115 RESID 165 (L): N 119.694 119.694 121.218 -1.524 RESID 165 (L): HA 4.099 4.099 4.849 -0.750 RESID 165 (L): C 173.046 173.046 176.336 -3.290 RESID 165 (L): CA 53.143 53.143 54.950 -1.807 RESID 165 (L): CB 39.851 39.851 42.393 -2.542 RESID 165 (L): H 7.092 7.092 7.608 -0.516 RESID 166 (K): N 120.238 120.238 119.378 0.860 RESID 166 (K): HA 4.479 4.479 4.767 -0.288 RESID 166 (K): C 172.130 172.130 176.737 -4.607 RESID 166 (K): CA 51.673 51.673 54.846 -3.173 RESID 166 (K): CB 32.767 32.767 34.938 -2.171 RESID 166 (K): H 8.762 8.762 8.990 -0.228 RESID 167 (T): N 112.584 112.584 113.485 -0.901 RESID 167 (T): HA 4.099 4.099 4.297 -0.198 RESID 167 (T): C 171.075 171.075 174.828 -3.753 RESID 167 (T): CA 61.596 61.596 64.257 -2.661 RESID 167 (T): CB 66.846 66.846 68.576 -1.730 RESID 167 (T): H 8.193 8.193 8.692 -0.499 RESID 168 (D): N 120.502 120.502 118.070 2.432 RESID 168 (D): HA 4.449 4.449 4.707 -0.258 RESID 168 (D): C 172.811 172.811 175.091 -2.280 RESID 168 (D): CA 53.643 53.643 53.761 -0.118 RESID 168 (D): CB 36.760 36.760 41.362 -4.602 RESID 168 (D): H 8.875 8.875 8.224 0.651 RESID 169 (D): N 121.364 121.364 120.594 0.770 RESID 169 (D): HA 4.816 4.816 4.885 -0.069 RESID 169 (D): C 171.282 171.282 174.803 -3.521 RESID 169 (D): CA 52.436 52.436 54.504 -2.068 RESID 169 (D): CB 40.506 40.506 42.632 -2.126 RESID 169 (D): H 7.871 7.871 7.901 -0.030 RESID 170 (L): N 121.018 121.018 122.322 -1.304 RESID 170 (L): HA 5.205 5.205 5.265 -0.060 RESID 170 (L): C 173.496 173.496 175.076 -1.580 RESID 170 (L): CA 50.766 50.766 54.068 -3.302 RESID 170 (L): CB 42.906 42.906 44.965 -2.059 RESID 170 (L): H 8.097 8.097 8.440 -0.343 RESID 171 (L): N 124.862 124.862 124.595 0.267 RESID 171 (L): HA 5.173 5.173 4.958 0.215 RESID 171 (L): C 172.309 172.309 175.391 -3.082 RESID 171 (L): CA 50.683 50.683 52.774 -2.091 RESID 171 (L): CB 42.003 42.003 44.844 -2.841 RESID 171 (L): H 8.832 8.832 8.996 -0.164 RESID 172 (L): N 120.993 120.993 121.472 -0.479 RESID 172 (L): HA 5.442 5.442 5.366 0.076 RESID 172 (L): C 173.470 173.470 176.248 -2.778 RESID 172 (L): CA 50.643 50.643 53.519 -2.876 RESID 172 (L): CB 42.887 42.887 44.876 -1.989 RESID 172 (L): H 8.749 8.749 8.731 0.018 RESID 173 (I): N 122.853 122.853 122.867 -0.014 RESID 173 (I): HA 4.767 4.767 5.026 -0.259 RESID 173 (I): C 172.167 172.167 174.775 -2.608 RESID 173 (I): CA 58.772 58.772 59.554 -0.782 RESID 173 (I): CB 37.255 37.255 37.373 -0.118 RESID 173 (I): H 8.995 8.995 8.769 0.226 RESID 174 (R): N 123.857 123.857 126.155 -2.298 RESID 174 (R): HA 4.677 4.677 4.759 -0.082 RESID 174 (R): C 172.976 172.976 175.137 -2.161 RESID 174 (R): CA 51.432 51.432 54.003 -2.571 RESID 174 (R): CB 32.071 32.071 35.010 -2.939 RESID 174 (R): H 8.719 8.719 9.252 -0.533 RESID 175 (G): N 107.316 107.316 106.735 0.581 RESID 175 (G): C 171.907 171.907 174.015 -2.108 RESID 175 (G): CA 42.856 42.856 44.301 -1.445 RESID 175 (G): H 8.819 8.819 8.713 0.106 RESID 176 (K): N 123.236 123.236 123.179 0.057 RESID 176 (K): HA 4.186 4.186 4.306 -0.120 RESID 176 (K): C 174.264 174.264 177.126 -2.862 RESID 176 (K): CA 54.457 54.457 58.037 -3.580 RESID 176 (K): CB 30.881 30.881 32.914 -2.033 RESID 176 (K): H 7.892 7.892 8.441 -0.549 RESID 177 (I): N 123.107 123.107 115.739 7.368 RESID 177 (I): HA 4.125 4.125 4.176 -0.051 RESID 177 (I): C 173.624 173.624 175.773 -2.149 RESID 177 (I): CA 58.457 58.457 61.717 -3.260 RESID 177 (I): CB 35.974 35.974 39.226 -3.252 RESID 177 (I): H 8.336 8.336 7.424 0.912 RESID 178 (S): N 119.794 119.794 117.729 2.065 RESID 178 (S): HA 4.412 4.412 4.424 -0.012 RESID 178 (S): C 171.390 171.390 173.529 -2.139 RESID 178 (S): CA 55.133 55.133 58.642 -3.509 RESID 178 (S): CB 61.209 61.209 62.197 -0.988 RESID 178 (S): H 8.321 8.321 8.258 0.063 RESID 179 (N): N 121.785 121.785 124.024 -2.239 RESID 179 (N): HA 4.739 4.739 5.010 -0.271 RESID 179 (N): C 171.591 171.591 173.844 -2.253 RESID 179 (N): CA 50.627 50.627 52.250 -1.623 RESID 179 (N): CB 36.475 36.475 41.071 -4.596 RESID 179 (N): H 8.434 8.434 7.879 0.555 N HA C CA CB H RESID 97 (E): 3.796 -0.227 -2.694 -2.291 -4.116 -0.133 RESID 98 (G): 2.696 ----- -3.033 -2.597 ----- -0.137 RESID 99 (R): 2.080 -0.552 -2.165 0.104 -5.479 -0.473 RESID 100 (H): 1.643 -0.163 -4.376 -3.281 -3.567 -0.113 RESID 101 (M): -0.017 -0.205 -3.726 -2.607 -3.088 0.066 RESID 102 (D): -0.243 0.123 -1.950 -3.711 -2.945 -0.031 RESID 103 (L): -3.729 0.228 -2.864 -3.024 -0.919 0.149 RESID 104 (T): -2.509 -0.031 -3.856 -2.515 -2.543 -0.425 RESID 105 (I): -0.226 0.407 -2.683 -3.132 -2.168 0.565 RESID 106 (S): -0.495 0.160 -2.139 -4.442 -4.745 -0.246 RESID 107 (N): 1.744 -0.010 -2.538 -2.807 -1.980 -0.214 RESID 108 (E): -0.601 -0.012 -2.273 -3.428 -1.899 0.414 RESID 109 (L): 0.522 -0.041 -2.093 -2.491 -4.424 0.610 RESID 110 (T): -0.756 -0.089 -2.260 -3.494 -3.203 -0.363 RESID 111 (G): 1.204 ----- -3.359 -2.164 ----- -0.199 RESID 112 (E): -1.449 -0.299 -3.548 -1.904 -1.227 -0.299 RESID 113 (I): 1.522 0.367 -3.827 -2.129 -1.491 -0.248 RESID 114 (Y): 1.760 0.014 -4.638 -2.984 -2.119 0.397 RESID 115 (G): 1.952 ----- -3.593 -2.941 ----- -0.343 RESID 116 (P): ----- 0.104 -2.346 -3.014 -0.239 ----- RESID 117 (I): 2.763 -0.211 -3.863 -2.630 -3.152 0.734 RESID 118 (E): -1.655 0.593 -2.028 -3.345 -1.912 -0.334 RESID 119 (V): -0.418 0.138 -1.734 -2.999 -2.816 0.266 RESID 120 (S): -0.083 -0.871 -2.804 -1.137 -3.997 -0.508 RESID 121 (E): -0.470 -0.046 -4.850 -3.617 -2.961 -0.204 RESID 122 (D): -4.040 -0.177 -2.161 -1.559 -2.729 -0.022 RESID 123 (M): 1.474 -0.339 -2.457 -2.361 -2.053 -0.058 RESID 124 (A): 0.423 -0.258 -0.482 -2.439 -3.164 0.222 RESID 125 (L): 1.710 -0.254 -2.608 -2.656 -4.502 -0.401 RESID 126 (T): -3.158 -0.291 -1.960 -3.500 -2.607 -0.855 RESID 127 (D): -1.330 0.067 -2.172 -2.676 -2.232 -0.880 RESID 128 (L): 2.644 0.068 -2.527 -2.607 -4.025 -0.368 RESID 129 (I): 0.707 -0.356 -2.868 -3.650 -4.145 0.653 RESID 130 (A): -2.067 0.248 -1.369 -2.595 -3.159 -0.487 RESID 131 (L): 2.355 0.125 -2.511 -2.194 -2.968 -0.389 RESID 132 (L): -0.255 -0.170 -1.206 -2.843 -3.322 0.533 RESID 133 (Q): 2.603 0.155 -3.809 -2.770 -1.918 0.328 RESID 134 (A): -0.187 -0.015 -1.344 -2.184 -2.674 -0.122 RESID 135 (D): -4.514 0.188 -2.160 -2.863 -1.849 -0.214 RESID 136 (C): -3.294 -0.011 -3.710 -4.572 -1.179 0.048 RESID 137 (G): -0.696 ----- -2.212 -1.892 ----- 0.200 RESID 138 (F): -0.710 0.065 -2.901 -3.187 -1.862 -0.570 RESID 139 (D): 6.528 -0.121 -1.718 -2.823 -2.484 2.859 RESID 140 (K): 0.093 -0.010 -3.108 -2.264 -1.734 0.364 RESID 141 (T): -0.443 -0.112 -2.515 -3.173 -2.754 0.227 RESID 142 (K): -0.456 0.006 -2.893 -3.555 -1.817 -0.433 RESID 143 (H): 4.410 0.334 -2.611 -3.844 0.089 -0.145 RESID 144 (D): -0.531 -0.168 -3.039 -2.071 -0.833 -0.144 RESID 145 (L): 0.416 -0.128 -3.098 -3.537 -3.158 0.398 RESID 146 (Y): 1.627 -0.526 -1.589 -1.943 -2.581 0.465 RESID 147 (Y): -2.842 0.022 -2.192 -3.175 -4.244 -0.336 RESID 148 (N): -0.048 -0.145 -3.048 -1.730 -3.770 0.044 RESID 149 (M): 4.907 0.066 -2.651 -3.632 -1.640 0.301 RESID 150 (D): 0.311 -0.135 -3.035 -2.018 -3.202 0.225 RESID 151 (I): 1.451 -0.468 -2.018 -1.842 -2.212 -0.091 RESID 152 (L): 0.049 0.029 -3.883 -3.564 -1.865 0.470 RESID 153 (D): -0.852 -0.152 -3.867 -3.525 -2.469 0.304 RESID 154 (S): -1.960 -0.215 -4.114 -3.598 -2.429 -0.617 RESID 155 (N): -0.797 -0.000 -2.066 -2.527 -2.372 0.365 RESID 156 (R): -0.214 0.037 -2.315 -2.989 -1.928 -0.026 RESID 157 (T): -5.121 -0.165 -2.867 -2.731 -2.084 -0.346 RESID 158 (Q): 1.150 -0.064 -3.010 -1.862 -1.977 -0.685 RESID 159 (S): 1.378 -0.155 -3.995 -3.277 -1.628 -0.124 RESID 160 (L): -6.722 -0.094 -1.855 -2.822 -4.301 -0.680 RESID 161 (K): -1.733 -0.094 -0.567 -2.603 -1.586 -0.184 RESID 162 (E): 2.040 -0.270 -2.354 -2.091 -2.329 0.037 RESID 163 (L): 1.386 -0.308 -3.314 -2.271 -2.458 0.508 RESID 164 (G): -1.048 ----- -2.547 -2.845 ----- 0.115 RESID 165 (L): -1.524 -0.750 -3.290 -1.807 -2.542 -0.516 RESID 166 (K): 0.860 -0.288 -4.607 -3.173 -2.171 -0.228 RESID 167 (T): -0.901 -0.198 -3.753 -2.661 -1.730 -0.499 RESID 168 (D): 2.432 -0.258 -2.280 -0.118 -4.602 0.651 RESID 169 (D): 0.770 -0.069 -3.521 -2.068 -2.126 -0.030 RESID 170 (L): -1.304 -0.060 -1.580 -3.302 -2.059 -0.343 RESID 171 (L): 0.267 0.215 -3.082 -2.091 -2.841 -0.164 RESID 172 (L): -0.479 0.076 -2.778 -2.876 -1.989 0.018 RESID 173 (I): -0.014 -0.259 -2.608 -0.782 -0.118 0.226 RESID 174 (R): -2.298 -0.082 -2.161 -2.571 -2.939 -0.533 RESID 175 (G): 0.581 ----- -2.108 -1.445 ----- 0.106 RESID 176 (K): 0.057 -0.120 -2.862 -3.580 -2.033 -0.549 RESID 177 (I): 7.368 -0.051 -2.149 -3.260 -3.252 0.912 RESID 178 (S): 2.065 -0.012 -2.139 -3.509 -0.988 0.063 RESID 179 (N): -2.239 -0.271 -2.253 -1.623 -4.596 0.555 DATA CS_STAT_INFO N RMS: 2.327 ppm Count: 83 Average Difference: -0.152 +/- 2.336 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 90 Average Difference: 0.084 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 2.844 ppm Count: 84 Average Difference: 2.711 +/- 0.864 ppm DATA CS_STAT_INFO CA RMS: 2.796 ppm Count: 84 Average Difference: 2.675 +/- 0.819 ppm DATA CS_STAT_INFO CB RMS: 2.799 ppm Count: 78 Average Difference: 2.574 +/- 1.106 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 83 Average Difference: 0.012 +/- 0.505 ppm ############################################################################ For conformer 41: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 122.569 0.800 RESID 96 (I): HA 4.028 4.028 3.834 0.194 RESID 96 (I): C 173.090 173.090 174.973 -1.883 RESID 96 (I): CA 58.179 58.179 61.542 -3.363 RESID 96 (I): CB 35.986 35.986 37.430 -1.444 RESID 96 (I): H 7.966 7.966 8.425 -0.459 RESID 97 (E): N 125.407 125.407 121.457 3.950 RESID 97 (E): HA 4.223 4.223 4.011 0.212 RESID 97 (E): C 173.962 173.962 176.524 -2.562 RESID 97 (E): CA 53.771 53.771 56.069 -2.298 RESID 97 (E): CB 27.694 27.694 30.214 -2.520 RESID 97 (E): H 8.445 8.445 7.742 0.703 RESID 98 (G): N 110.529 110.529 108.364 2.165 RESID 98 (G): C 171.069 171.069 174.308 -3.239 RESID 98 (G): CA 42.322 42.322 45.092 -2.770 RESID 98 (G): H 8.333 8.333 8.457 -0.124 RESID 99 (R): N 120.647 120.647 118.084 2.563 RESID 99 (R): HA 4.193 4.193 4.457 -0.264 RESID 99 (R): C 173.490 173.490 173.886 -0.396 RESID 99 (R): CA 53.749 53.749 55.718 -1.969 RESID 99 (R): CB 27.949 27.949 29.134 -1.185 RESID 99 (R): H 8.388 8.388 7.745 0.643 RESID 100 (H): N 120.797 120.797 121.689 -0.892 RESID 100 (H): HA 5.215 5.215 5.570 -0.355 RESID 100 (H): C 170.919 170.919 174.352 -3.433 RESID 100 (H): CA 51.853 51.853 54.963 -3.110 RESID 100 (H): CB 28.876 28.876 34.003 -5.127 RESID 100 (H): H 8.427 8.427 8.953 -0.526 RESID 101 (M): N 118.999 118.999 118.481 0.518 RESID 101 (M): HA 4.600 4.600 4.837 -0.237 RESID 101 (M): C 170.000 170.000 173.822 -3.822 RESID 101 (M): CA 51.785 51.785 54.339 -2.554 RESID 101 (M): CB 33.540 33.540 36.660 -3.120 RESID 101 (M): H 9.123 9.123 9.019 0.104 RESID 102 (D): N 122.054 122.054 122.746 -0.692 RESID 102 (D): HA 5.491 5.491 5.378 0.113 RESID 102 (D): C 173.413 173.413 175.702 -2.289 RESID 102 (D): CA 50.320 50.320 54.191 -3.871 RESID 102 (D): CB 39.722 39.722 42.486 -2.764 RESID 102 (D): H 8.469 8.469 8.637 -0.168 RESID 103 (L): N 122.521 122.521 126.889 -4.368 RESID 103 (L): HA 5.046 5.046 4.656 0.390 RESID 103 (L): C 173.374 173.374 176.236 -2.862 RESID 103 (L): CA 50.607 50.607 53.805 -3.198 RESID 103 (L): CB 43.482 43.482 44.470 -0.988 RESID 103 (L): H 8.906 8.906 8.626 0.280 RESID 104 (T): N 118.388 118.388 121.441 -3.053 RESID 104 (T): HA 4.742 4.742 4.798 -0.056 RESID 104 (T): C 169.447 169.447 173.146 -3.699 RESID 104 (T): CA 59.633 59.633 62.022 -2.389 RESID 104 (T): CB 67.582 67.582 70.211 -2.629 RESID 104 (T): H 8.252 8.252 8.183 0.069 RESID 105 (I): N 125.507 125.507 126.026 -0.519 RESID 105 (I): HA 5.101 5.101 4.861 0.240 RESID 105 (I): C 172.181 172.181 174.688 -2.507 RESID 105 (I): CA 55.943 55.943 58.874 -2.931 RESID 105 (I): CB 37.062 37.062 39.714 -2.652 RESID 105 (I): H 8.899 8.899 8.417 0.482 RESID 106 (S): N 121.089 121.089 120.349 0.740 RESID 106 (S): HA 5.069 5.069 5.127 -0.058 RESID 106 (S): C 170.721 170.721 172.964 -2.243 RESID 106 (S): CA 52.959 52.959 56.382 -3.422 RESID 106 (S): CB 61.679 61.679 65.377 -3.698 RESID 106 (S): H 9.002 9.002 9.285 -0.283 RESID 107 (N): N 125.868 125.868 126.965 -1.097 RESID 107 (N): HA 4.979 4.979 4.952 0.027 RESID 107 (N): C 172.989 172.989 175.486 -2.497 RESID 107 (N): CA 49.736 49.736 52.549 -2.813 RESID 107 (N): CB 36.444 36.444 38.421 -1.977 RESID 107 (N): H 8.925 8.925 9.150 -0.225 RESID 108 (E): N 125.394 125.394 125.718 -0.324 RESID 108 (E): HA 4.056 4.056 4.078 -0.022 RESID 108 (E): C 175.116 175.116 177.080 -1.964 RESID 108 (E): CA 55.648 55.648 58.883 -3.235 RESID 108 (E): CB 27.700 27.700 29.450 -1.750 RESID 108 (E): H 8.812 8.812 8.304 0.508 RESID 109 (L): N 118.962 118.962 117.309 1.653 RESID 109 (L): HA 4.237 4.237 4.270 -0.033 RESID 109 (L): C 176.749 176.749 178.472 -1.723 RESID 109 (L): CA 54.582 54.582 56.586 -2.004 RESID 109 (L): CB 37.973 37.973 42.566 -4.593 RESID 109 (L): H 8.451 8.451 7.618 0.833 RESID 110 (T): N 106.273 106.273 107.178 -0.905 RESID 110 (T): HA 4.347 4.347 4.438 -0.091 RESID 110 (T): C 173.847 173.847 176.111 -2.264 RESID 110 (T): CA 58.381 58.381 61.854 -3.473 RESID 110 (T): CB 67.866 67.866 70.984 -3.119 RESID 110 (T): H 7.277 7.277 7.642 -0.365 RESID 111 (G): N 111.840 111.840 110.644 1.196 RESID 111 (G): C 171.299 171.299 174.679 -3.380 RESID 111 (G): CA 42.965 42.965 45.104 -2.139 RESID 111 (G): H 8.277 8.277 8.443 -0.166 RESID 112 (E): N 119.781 119.781 121.393 -1.612 RESID 112 (E): HA 4.164 4.164 4.377 -0.213 RESID 112 (E): C 171.995 171.995 175.532 -3.537 RESID 112 (E): CA 53.639 53.639 56.051 -2.412 RESID 112 (E): CB 29.521 29.521 30.654 -1.133 RESID 112 (E): H 7.529 7.529 7.801 -0.272 RESID 113 (I): N 122.444 122.444 121.381 1.063 RESID 113 (I): HA 4.703 4.703 4.432 0.271 RESID 113 (I): C 172.266 172.266 175.829 -3.563 RESID 113 (I): CA 56.970 56.970 59.126 -2.155 RESID 113 (I): CB 37.026 37.026 38.148 -1.122 RESID 113 (I): H 8.171 8.171 8.285 -0.114 RESID 114 (Y): N 128.112 128.112 126.693 1.419 RESID 114 (Y): HA 4.770 4.770 4.728 0.042 RESID 114 (Y): C 171.658 171.658 176.705 -5.047 RESID 114 (Y): CA 53.773 53.773 57.499 -3.726 RESID 114 (Y): CB 38.812 38.812 40.630 -1.818 RESID 114 (Y): H 9.437 9.437 9.149 0.288 RESID 115 (G): N 110.310 110.310 108.253 2.057 RESID 115 (G): C 168.928 168.928 172.620 -3.692 RESID 115 (G): CA 40.748 40.748 43.666 -2.918 RESID 115 (G): H 8.382 8.382 8.696 -0.314 RESID 116 (P): HA 4.636 4.636 4.560 0.076 RESID 116 (P): C 173.928 173.928 176.257 -2.329 RESID 116 (P): CA 59.684 59.684 62.766 -3.082 RESID 116 (P): CB 31.606 31.606 31.938 -0.332 RESID 117 (I): N 123.634 123.634 120.784 2.850 RESID 117 (I): HA 4.341 4.341 4.607 -0.266 RESID 117 (I): C 171.195 171.195 174.999 -3.804 RESID 117 (I): CA 57.024 57.024 59.447 -2.422 RESID 117 (I): CB 37.275 37.275 40.761 -3.486 RESID 117 (I): H 9.534 9.534 8.720 0.814 RESID 118 (E): N 125.901 125.901 127.369 -1.468 RESID 118 (E): HA 5.016 5.016 4.403 0.613 RESID 118 (E): C 173.573 173.573 175.816 -2.243 RESID 118 (E): CA 52.809 52.809 56.431 -3.622 RESID 118 (E): CB 27.887 27.887 29.625 -1.738 RESID 118 (E): H 8.296 8.296 8.663 -0.367 RESID 119 (V): N 119.239 119.239 119.591 -0.352 RESID 119 (V): HA 4.615 4.615 4.500 0.115 RESID 119 (V): C 172.108 172.108 173.867 -1.759 RESID 119 (V): CA 55.743 55.743 58.763 -3.020 RESID 119 (V): CB 32.959 32.959 35.678 -2.720 RESID 119 (V): H 8.979 8.979 8.712 0.267 RESID 120 (S): N 114.845 114.845 114.237 0.608 RESID 120 (S): HA 4.383 4.383 5.268 -0.885 RESID 120 (S): C 173.572 173.572 176.247 -2.675 RESID 120 (S): CA 54.569 54.569 55.318 -0.749 RESID 120 (S): CB 61.278 61.278 65.460 -4.182 RESID 120 (S): H 8.171 8.171 8.584 -0.413 RESID 121 (E): N 124.493 124.493 124.994 -0.501 RESID 121 (E): HA 4.033 4.033 4.078 -0.045 RESID 121 (E): C 171.865 171.865 177.103 -5.238 RESID 121 (E): CA 55.546 55.546 59.055 -3.509 RESID 121 (E): CB 26.688 26.688 29.486 -2.798 RESID 121 (E): H 8.474 8.474 8.622 -0.148 RESID 122 (D): N 114.875 114.875 119.413 -4.538 RESID 122 (D): HA 4.643 4.643 4.626 0.017 RESID 122 (D): C 172.956 172.956 175.848 -2.892 RESID 122 (D): CA 51.240 51.240 53.495 -2.255 RESID 122 (D): CB 38.661 38.661 41.352 -2.691 RESID 122 (D): H 7.755 7.755 7.656 0.099 RESID 123 (M): N 122.256 122.256 120.241 2.015 RESID 123 (M): HA 3.990 3.990 4.416 -0.426 RESID 123 (M): C 172.097 172.097 174.645 -2.548 RESID 123 (M): CA 53.909 53.909 56.006 -2.097 RESID 123 (M): CB 31.724 31.724 34.048 -2.324 RESID 123 (M): H 7.401 7.401 7.433 -0.032 RESID 124 (A): N 127.989 127.989 127.441 0.548 RESID 124 (A): HA 4.185 4.185 4.542 -0.357 RESID 124 (A): C 177.582 177.582 178.076 -0.494 RESID 124 (A): CA 49.111 49.111 51.328 -2.217 RESID 124 (A): CB 16.897 16.897 20.218 -3.321 RESID 124 (A): H 8.852 8.852 8.613 0.239 RESID 125 (L): N 124.744 124.744 122.696 2.048 RESID 125 (L): HA 3.810 3.810 4.080 -0.270 RESID 125 (L): C 175.807 175.807 178.339 -2.532 RESID 125 (L): CA 55.705 55.705 58.523 -2.818 RESID 125 (L): CB 37.002 37.002 41.454 -4.452 RESID 125 (L): H 8.624 8.624 8.885 -0.261 RESID 126 (T): N 107.639 107.639 111.273 -3.634 RESID 126 (T): HA 3.747 3.747 4.085 -0.338 RESID 126 (T): C 174.479 174.479 176.252 -1.773 RESID 126 (T): CA 62.482 62.482 65.863 -3.381 RESID 126 (T): CB 65.431 65.431 68.068 -2.637 RESID 126 (T): H 7.704 7.704 8.207 -0.503 RESID 127 (D): N 121.897 121.897 122.603 -0.706 RESID 127 (D): HA 4.600 4.600 4.504 0.096 RESID 127 (D): C 175.970 175.970 177.987 -2.017 RESID 127 (D): CA 54.281 54.281 56.938 -2.658 RESID 127 (D): CB 37.779 37.779 40.110 -2.331 RESID 127 (D): H 7.020 7.020 7.995 -0.975 RESID 128 (L): N 125.095 125.095 122.540 2.555 RESID 128 (L): HA 4.093 4.093 4.047 0.046 RESID 128 (L): C 175.625 175.625 178.113 -2.488 RESID 128 (L): CA 55.275 55.275 57.828 -2.553 RESID 128 (L): CB 37.801 37.801 41.821 -4.020 RESID 128 (L): H 7.775 7.775 8.152 -0.377 RESID 129 (I): N 119.087 119.087 118.799 0.288 RESID 129 (I): HA 3.171 3.171 3.539 -0.368 RESID 129 (I): C 174.699 174.699 177.606 -2.907 RESID 129 (I): CA 61.600 61.600 65.538 -3.938 RESID 129 (I): CB 33.160 33.160 37.374 -4.214 RESID 129 (I): H 8.506 8.506 7.969 0.537 RESID 130 (A): N 121.150 121.150 122.867 -1.717 RESID 130 (A): HA 4.229 4.229 4.054 0.175 RESID 130 (A): C 178.076 178.076 179.658 -1.582 RESID 130 (A): CA 52.675 52.675 55.257 -2.582 RESID 130 (A): CB 15.091 15.091 18.147 -3.056 RESID 130 (A): H 7.414 7.414 7.942 -0.528 RESID 131 (L): N 122.122 122.122 119.785 2.337 RESID 131 (L): HA 4.133 4.133 4.089 0.044 RESID 131 (L): C 175.953 175.953 178.505 -2.552 RESID 131 (L): CA 55.738 55.738 57.703 -1.965 RESID 131 (L): CB 39.175 39.175 41.941 -2.766 RESID 131 (L): H 7.411 7.411 7.870 -0.459 RESID 132 (L): N 118.373 118.373 118.519 -0.146 RESID 132 (L): HA 3.720 3.720 3.906 -0.186 RESID 132 (L): C 178.439 178.439 179.631 -1.192 RESID 132 (L): CA 54.750 54.750 57.682 -2.932 RESID 132 (L): CB 37.945 37.945 41.128 -3.183 RESID 132 (L): H 8.393 8.393 8.209 0.184 RESID 133 (Q): N 121.342 121.342 118.825 2.517 RESID 133 (Q): HA 4.671 4.671 4.475 0.196 RESID 133 (Q): C 174.767 174.767 178.498 -3.731 RESID 133 (Q): CA 55.942 55.942 58.712 -2.770 RESID 133 (Q): CB 26.894 26.894 28.839 -1.945 RESID 133 (Q): H 8.879 8.879 8.730 0.149 RESID 134 (A): N 121.096 121.096 121.363 -0.267 RESID 134 (A): HA 4.157 4.157 4.142 0.015 RESID 134 (A): C 177.346 177.346 178.703 -1.357 RESID 134 (A): CA 52.093 52.093 54.453 -2.360 RESID 134 (A): CB 16.159 16.159 18.651 -2.492 RESID 134 (A): H 7.446 7.446 7.567 -0.121 RESID 135 (D): N 114.176 114.176 117.585 -3.409 RESID 135 (D): HA 4.781 4.781 4.651 0.130 RESID 135 (D): C 175.627 175.627 177.466 -1.839 RESID 135 (D): CA 53.144 53.144 55.389 -2.244 RESID 135 (D): CB 40.130 40.130 42.893 -2.763 RESID 135 (D): H 8.422 8.422 8.631 -0.209 RESID 136 (C): N 114.632 114.632 117.757 -3.125 RESID 136 (C): HA 4.115 4.115 3.974 0.141 RESID 136 (C): C 171.829 171.829 175.224 -3.395 RESID 136 (C): CA 54.206 54.206 58.673 -4.467 RESID 136 (C): CB 26.851 26.851 29.071 -2.220 RESID 136 (C): H 7.675 7.675 7.562 0.113 RESID 137 (G): N 106.852 106.852 107.722 -0.870 RESID 137 (G): C 171.901 171.901 174.236 -2.335 RESID 137 (G): CA 43.718 43.718 45.675 -1.956 RESID 137 (G): H 7.829 7.829 7.551 0.278 RESID 138 (F): N 120.603 120.603 120.671 -0.068 RESID 138 (F): HA 4.484 4.484 4.324 0.160 RESID 138 (F): C 171.363 171.363 174.315 -2.952 RESID 138 (F): CA 55.646 55.646 58.757 -3.111 RESID 138 (F): CB 38.335 38.335 40.159 -1.824 RESID 138 (F): H 7.339 7.339 7.929 -0.590 RESID 139 (D): N 133.493 133.493 127.885 5.608 RESID 139 (D): HA 4.649 4.649 4.632 0.017 RESID 139 (D): C 173.524 173.524 175.508 -1.984 RESID 139 (D): CA 49.009 49.009 52.714 -3.705 RESID 139 (D): CB 39.445 39.445 41.238 -1.793 RESID 139 (D): H 10.624 10.624 8.248 2.376 RESID 140 (K): N 124.540 124.540 124.163 0.377 RESID 140 (K): HA 3.972 3.972 3.897 0.075 RESID 140 (K): C 174.182 174.182 177.717 -3.535 RESID 140 (K): CA 55.738 55.738 58.174 -2.436 RESID 140 (K): CB 29.829 29.829 31.983 -2.155 RESID 140 (K): H 8.858 8.858 7.940 0.918 RESID 141 (T): N 109.766 109.766 109.699 0.067 RESID 141 (T): HA 4.200 4.200 4.201 -0.001 RESID 141 (T): C 172.694 172.694 175.901 -3.207 RESID 141 (T): CA 60.690 60.690 64.558 -3.868 RESID 141 (T): CB 66.700 66.700 69.083 -2.383 RESID 141 (T): H 8.477 8.477 7.679 0.798 RESID 142 (K): N 118.834 118.834 118.492 0.342 RESID 142 (K): HA 4.293 4.293 4.441 -0.148 RESID 142 (K): C 173.009 173.009 175.657 -2.648 RESID 142 (K): CA 53.557 53.557 56.620 -3.063 RESID 142 (K): CB 33.173 33.173 34.803 -1.630 RESID 142 (K): H 7.078 7.078 7.622 -0.544 RESID 143 (H): N 121.743 121.743 119.172 2.571 RESID 143 (H): HA 5.411 5.411 5.087 0.324 RESID 143 (H): C 170.614 170.614 173.387 -2.773 RESID 143 (H): CA 51.177 51.177 55.179 -4.002 RESID 143 (H): CB 33.980 33.980 33.991 -0.011 RESID 143 (H): H 8.044 8.044 8.209 -0.165 RESID 144 (D): N 118.538 118.538 119.434 -0.896 RESID 144 (D): HA 5.194 5.194 5.424 -0.230 RESID 144 (D): C 171.326 171.326 174.326 -3.000 RESID 144 (D): CA 50.729 50.729 53.356 -2.627 RESID 144 (D): CB 44.169 44.169 45.302 -1.133 RESID 144 (D): H 9.037 9.037 9.220 -0.183 RESID 145 (L): N 123.222 123.222 121.658 1.564 RESID 145 (L): HA 5.195 5.195 5.144 0.051 RESID 145 (L): C 172.097 172.097 175.394 -3.297 RESID 145 (L): CA 50.489 50.489 53.974 -3.485 RESID 145 (L): CB 42.073 42.073 44.975 -2.902 RESID 145 (L): H 9.211 9.211 8.997 0.214 RESID 146 (Y): N 124.523 124.523 121.789 2.734 RESID 146 (Y): HA 5.125 5.125 5.528 -0.403 RESID 146 (Y): C 172.960 172.960 174.672 -1.712 RESID 146 (Y): CA 54.224 54.224 56.220 -1.996 RESID 146 (Y): CB 39.521 39.521 41.733 -2.212 RESID 146 (Y): H 9.729 9.729 9.132 0.597 RESID 147 (Y): N 120.278 120.278 123.468 -3.190 RESID 147 (Y): HA 4.981 4.981 4.939 0.042 RESID 147 (Y): C 172.603 172.603 174.889 -2.286 RESID 147 (Y): CA 53.023 53.023 56.374 -3.351 RESID 147 (Y): CB 37.861 37.861 42.514 -4.653 RESID 147 (Y): H 8.847 8.847 9.311 -0.464 RESID 148 (N): N 127.571 127.571 127.896 -0.325 RESID 148 (N): HA 3.931 3.931 4.088 -0.157 RESID 148 (N): C 171.666 171.666 175.013 -3.347 RESID 148 (N): CA 52.146 52.146 53.529 -1.383 RESID 148 (N): CB 33.744 33.744 37.520 -3.776 RESID 148 (N): H 9.240 9.240 9.224 0.016 RESID 149 (M): N 114.800 114.800 110.247 4.553 RESID 149 (M): HA 4.332 4.332 4.158 0.174 RESID 149 (M): C 172.569 172.569 175.218 -2.649 RESID 149 (M): CA 53.375 53.375 57.251 -3.876 RESID 149 (M): CB 29.579 29.579 31.419 -1.840 RESID 149 (M): H 8.435 8.435 8.304 0.131 RESID 150 (D): N 120.771 120.771 119.887 0.884 RESID 150 (D): HA 4.901 4.901 5.050 -0.149 RESID 150 (D): C 171.523 171.523 174.357 -2.834 RESID 150 (D): CA 50.774 50.774 52.658 -1.884 RESID 150 (D): CB 40.618 40.618 44.351 -3.733 RESID 150 (D): H 8.049 8.049 7.776 0.273 RESID 151 (I): N 122.426 122.426 120.995 1.431 RESID 151 (I): HA 3.432 3.432 3.862 -0.430 RESID 151 (I): C 173.911 173.911 175.914 -2.003 RESID 151 (I): CA 58.923 58.923 60.954 -2.031 RESID 151 (I): CB 36.323 36.323 38.252 -1.929 RESID 151 (I): H 8.167 8.167 8.231 -0.064 RESID 152 (L): N 130.060 130.060 129.221 0.839 RESID 152 (L): HA 4.347 4.347 4.200 0.147 RESID 152 (L): C 171.941 171.941 175.955 -4.014 RESID 152 (L): CA 50.434 50.434 54.365 -3.931 RESID 152 (L): CB 39.131 39.131 41.935 -2.804 RESID 152 (L): H 8.879 8.879 8.422 0.457 RESID 153 (D): N 123.724 123.724 124.432 -0.708 RESID 153 (D): HA 4.401 4.401 4.526 -0.125 RESID 153 (D): C 173.776 173.776 177.398 -3.622 RESID 153 (D): CA 51.498 51.498 54.179 -2.681 RESID 153 (D): CB 39.232 39.232 42.180 -2.948 RESID 153 (D): H 8.263 8.263 8.402 -0.139 RESID 154 (S): N 118.520 118.520 121.449 -2.929 RESID 154 (S): HA 3.946 3.946 4.332 -0.386 RESID 154 (S): C 171.147 171.147 174.496 -3.349 RESID 154 (S): CA 57.414 57.414 59.798 -2.384 RESID 154 (S): CB 60.625 60.625 63.039 -2.414 RESID 154 (S): H 8.148 8.148 8.887 -0.739 RESID 155 (N): N 117.858 117.858 117.039 0.819 RESID 155 (N): HA 4.669 4.669 4.766 -0.097 RESID 155 (N): C 173.214 173.214 175.204 -1.990 RESID 155 (N): CA 50.617 50.617 53.048 -2.432 RESID 155 (N): CB 36.386 36.386 38.533 -2.147 RESID 155 (N): H 8.447 8.447 8.406 0.041 RESID 156 (R): N 120.412 120.412 122.269 -1.857 RESID 156 (R): HA 4.275 4.275 4.259 0.016 RESID 156 (R): C 173.254 173.254 175.919 -2.665 RESID 156 (R): CA 54.165 54.165 56.796 -2.631 RESID 156 (R): CB 28.513 28.513 29.644 -1.131 RESID 156 (R): H 7.573 7.573 7.495 0.078 RESID 157 (T): N 111.331 111.331 117.020 -5.689 RESID 157 (T): HA 4.299 4.299 4.342 -0.043 RESID 157 (T): C 171.802 171.802 174.312 -2.510 RESID 157 (T): CA 58.545 58.545 61.975 -3.430 RESID 157 (T): CB 66.406 66.406 68.212 -1.806 RESID 157 (T): H 8.074 8.074 8.441 -0.367 RESID 158 (Q): N 121.132 121.132 121.963 -0.831 RESID 158 (Q): HA 4.300 4.300 4.412 -0.112 RESID 158 (Q): C 171.791 171.791 174.882 -3.091 RESID 158 (Q): CA 54.040 54.040 55.249 -1.209 RESID 158 (Q): CB 28.518 28.518 30.127 -1.609 RESID 158 (Q): H 7.212 7.212 7.841 -0.629 RESID 159 (S): N 116.035 116.035 114.681 1.354 RESID 159 (S): HA 4.914 4.914 4.931 -0.017 RESID 159 (S): C 172.686 172.686 176.667 -3.981 RESID 159 (S): CA 53.828 53.828 57.852 -4.024 RESID 159 (S): CB 63.291 63.291 64.533 -1.242 RESID 159 (S): H 8.675 8.675 8.605 0.070 RESID 160 (L): N 117.232 117.232 124.385 -7.153 RESID 160 (L): HA 3.750 3.750 3.852 -0.102 RESID 160 (L): C 176.536 176.536 178.046 -1.510 RESID 160 (L): CA 55.384 55.384 58.120 -2.736 RESID 160 (L): CB 36.695 36.695 41.306 -4.611 RESID 160 (L): H 8.165 8.165 8.932 -0.767 RESID 161 (K): N 117.371 117.371 119.570 -2.199 RESID 161 (K): HA 3.996 3.996 3.913 0.083 RESID 161 (K): C 177.885 177.885 178.569 -0.684 RESID 161 (K): CA 56.215 56.215 59.421 -3.206 RESID 161 (K): CB 30.046 30.046 32.355 -2.309 RESID 161 (K): H 8.279 8.279 8.157 0.122 RESID 162 (E): N 121.556 121.556 117.974 3.582 RESID 162 (E): HA 3.888 3.888 4.130 -0.242 RESID 162 (E): C 175.783 175.783 178.096 -2.313 RESID 162 (E): CA 56.189 56.189 58.230 -2.041 RESID 162 (E): CB 27.097 27.097 29.521 -2.424 RESID 162 (E): H 7.785 7.785 7.679 0.106 RESID 163 (L): N 118.309 118.309 116.903 1.406 RESID 163 (L): HA 4.077 4.077 4.412 -0.335 RESID 163 (L): C 174.035 174.035 177.260 -3.225 RESID 163 (L): CA 52.855 52.855 54.941 -2.087 RESID 163 (L): CB 39.739 39.739 42.245 -2.506 RESID 163 (L): H 7.761 7.761 7.458 0.303 RESID 164 (G): N 105.113 105.113 107.016 -1.903 RESID 164 (G): C 171.419 171.419 174.856 -3.437 RESID 164 (G): CA 42.400 42.400 45.640 -3.240 RESID 164 (G): H 7.541 7.541 7.461 0.080 RESID 165 (L): N 119.694 119.694 117.707 1.987 RESID 165 (L): HA 4.099 4.099 4.750 -0.651 RESID 165 (L): C 173.046 173.046 175.370 -2.324 RESID 165 (L): CA 53.143 53.143 54.348 -1.205 RESID 165 (L): CB 39.851 39.851 43.251 -3.400 RESID 165 (L): H 7.092 7.092 7.327 -0.235 RESID 166 (K): N 120.238 120.238 114.979 5.259 RESID 166 (K): HA 4.479 4.479 4.580 -0.101 RESID 166 (K): C 172.130 172.130 176.958 -4.828 RESID 166 (K): CA 51.673 51.673 54.934 -3.260 RESID 166 (K): CB 32.767 32.767 34.398 -1.631 RESID 166 (K): H 8.762 8.762 7.933 0.829 RESID 167 (T): N 112.584 112.584 113.306 -0.722 RESID 167 (T): HA 4.099 4.099 4.372 -0.273 RESID 167 (T): C 171.075 171.075 174.499 -3.424 RESID 167 (T): CA 61.596 61.596 64.218 -2.622 RESID 167 (T): CB 66.846 66.846 68.337 -1.491 RESID 167 (T): H 8.193 8.193 8.493 -0.300 RESID 168 (D): N 120.502 120.502 118.716 1.786 RESID 168 (D): HA 4.449 4.449 4.735 -0.286 RESID 168 (D): C 172.811 172.811 174.407 -1.596 RESID 168 (D): CA 53.643 53.643 53.452 0.191 RESID 168 (D): CB 36.760 36.760 41.592 -4.832 RESID 168 (D): H 8.875 8.875 8.058 0.817 RESID 169 (D): N 121.364 121.364 119.275 2.089 RESID 169 (D): HA 4.816 4.816 4.840 -0.024 RESID 169 (D): C 171.282 171.282 174.685 -3.403 RESID 169 (D): CA 52.436 52.436 52.953 -0.516 RESID 169 (D): CB 40.506 40.506 43.416 -2.910 RESID 169 (D): H 7.871 7.871 7.650 0.221 RESID 170 (L): N 121.018 121.018 123.130 -2.112 RESID 170 (L): HA 5.205 5.205 5.115 0.090 RESID 170 (L): C 173.496 173.496 175.029 -1.533 RESID 170 (L): CA 50.766 50.766 53.892 -3.126 RESID 170 (L): CB 42.906 42.906 45.245 -2.339 RESID 170 (L): H 8.097 8.097 8.323 -0.226 RESID 171 (L): N 124.862 124.862 125.184 -0.322 RESID 171 (L): HA 5.173 5.173 4.958 0.215 RESID 171 (L): C 172.309 172.309 175.467 -3.158 RESID 171 (L): CA 50.683 50.683 52.900 -2.217 RESID 171 (L): CB 42.003 42.003 44.140 -2.137 RESID 171 (L): H 8.832 8.832 8.917 -0.085 RESID 172 (L): N 120.993 120.993 122.278 -1.285 RESID 172 (L): HA 5.442 5.442 5.335 0.107 RESID 172 (L): C 173.470 173.470 176.278 -2.808 RESID 172 (L): CA 50.643 50.643 53.444 -2.801 RESID 172 (L): CB 42.887 42.887 44.749 -1.862 RESID 172 (L): H 8.749 8.749 8.437 0.312 RESID 173 (I): N 122.853 122.853 122.841 0.012 RESID 173 (I): HA 4.767 4.767 4.807 -0.040 RESID 173 (I): C 172.167 172.167 175.126 -2.959 RESID 173 (I): CA 58.772 58.772 59.718 -0.946 RESID 173 (I): CB 37.255 37.255 37.129 0.126 RESID 173 (I): H 8.995 8.995 8.887 0.108 RESID 174 (R): N 123.857 123.857 126.560 -2.703 RESID 174 (R): HA 4.677 4.677 4.728 -0.051 RESID 174 (R): C 172.976 172.976 174.762 -1.786 RESID 174 (R): CA 51.432 51.432 53.908 -2.476 RESID 174 (R): CB 32.071 32.071 35.180 -3.109 RESID 174 (R): H 8.719 8.719 9.337 -0.618 RESID 175 (G): N 107.316 107.316 106.271 1.045 RESID 175 (G): C 171.907 171.907 173.565 -1.658 RESID 175 (G): CA 42.856 42.856 44.425 -1.569 RESID 175 (G): H 8.819 8.819 8.629 0.190 RESID 176 (K): N 123.236 123.236 120.828 2.408 RESID 176 (K): HA 4.186 4.186 4.637 -0.451 RESID 176 (K): C 174.264 174.264 177.090 -2.826 RESID 176 (K): CA 54.457 54.457 56.413 -1.956 RESID 176 (K): CB 30.881 30.881 34.846 -3.965 RESID 176 (K): H 7.892 7.892 8.584 -0.692 RESID 177 (I): N 123.107 123.107 122.776 0.331 RESID 177 (I): HA 4.125 4.125 4.314 -0.189 RESID 177 (I): C 173.624 173.624 175.936 -2.312 RESID 177 (I): CA 58.457 58.457 59.324 -0.867 RESID 177 (I): CB 35.974 35.974 35.515 0.459 RESID 177 (I): H 8.336 8.336 7.898 0.438 RESID 178 (S): N 119.794 119.794 122.247 -2.453 RESID 178 (S): HA 4.412 4.412 4.173 0.239 RESID 178 (S): C 171.390 171.390 173.813 -2.423 RESID 178 (S): CA 55.133 55.133 59.280 -4.147 RESID 178 (S): CB 61.209 61.209 63.575 -2.366 RESID 178 (S): H 8.321 8.321 8.515 -0.194 RESID 179 (N): N 121.785 121.785 118.624 3.161 RESID 179 (N): HA 4.739 4.739 4.492 0.247 RESID 179 (N): C 171.591 171.591 173.899 -2.308 RESID 179 (N): CA 50.627 50.627 54.301 -3.674 RESID 179 (N): CB 36.475 36.475 37.282 -0.807 RESID 179 (N): H 8.434 8.434 8.526 -0.092 N HA C CA CB H RESID 97 (E): 3.950 0.212 -2.562 -2.298 -2.520 0.703 RESID 98 (G): 2.165 ----- -3.239 -2.770 ----- -0.124 RESID 99 (R): 2.563 -0.264 -0.396 -1.969 -1.185 0.643 RESID 100 (H): -0.892 -0.355 -3.433 -3.110 -5.127 -0.526 RESID 101 (M): 0.518 -0.237 -3.822 -2.554 -3.120 0.104 RESID 102 (D): -0.692 0.113 -2.289 -3.871 -2.764 -0.168 RESID 103 (L): -4.368 0.390 -2.862 -3.198 -0.988 0.280 RESID 104 (T): -3.053 -0.056 -3.699 -2.389 -2.629 0.069 RESID 105 (I): -0.519 0.240 -2.507 -2.931 -2.652 0.482 RESID 106 (S): 0.740 -0.058 -2.243 -3.422 -3.698 -0.283 RESID 107 (N): -1.097 0.027 -2.497 -2.813 -1.977 -0.225 RESID 108 (E): -0.324 -0.022 -1.964 -3.235 -1.750 0.508 RESID 109 (L): 1.653 -0.033 -1.723 -2.004 -4.593 0.833 RESID 110 (T): -0.905 -0.091 -2.264 -3.473 -3.119 -0.365 RESID 111 (G): 1.196 ----- -3.380 -2.139 ----- -0.166 RESID 112 (E): -1.612 -0.213 -3.537 -2.412 -1.133 -0.272 RESID 113 (I): 1.063 0.271 -3.563 -2.155 -1.122 -0.114 RESID 114 (Y): 1.419 0.042 -5.047 -3.726 -1.818 0.288 RESID 115 (G): 2.057 ----- -3.692 -2.918 ----- -0.314 RESID 116 (P): ----- 0.076 -2.329 -3.082 -0.332 ----- RESID 117 (I): 2.850 -0.266 -3.804 -2.422 -3.486 0.814 RESID 118 (E): -1.468 0.613 -2.243 -3.622 -1.738 -0.367 RESID 119 (V): -0.352 0.115 -1.759 -3.020 -2.720 0.267 RESID 120 (S): 0.608 -0.885 -2.675 -0.749 -4.182 -0.413 RESID 121 (E): -0.501 -0.045 -5.238 -3.509 -2.798 -0.148 RESID 122 (D): -4.538 0.017 -2.892 -2.255 -2.691 0.099 RESID 123 (M): 2.015 -0.426 -2.548 -2.097 -2.324 -0.032 RESID 124 (A): 0.548 -0.357 -0.494 -2.217 -3.321 0.239 RESID 125 (L): 2.048 -0.270 -2.532 -2.818 -4.452 -0.261 RESID 126 (T): -3.634 -0.338 -1.773 -3.381 -2.637 -0.503 RESID 127 (D): -0.706 0.096 -2.017 -2.658 -2.331 -0.975 RESID 128 (L): 2.555 0.046 -2.488 -2.553 -4.020 -0.377 RESID 129 (I): 0.288 -0.368 -2.907 -3.938 -4.214 0.537 RESID 130 (A): -1.717 0.175 -1.582 -2.582 -3.056 -0.528 RESID 131 (L): 2.337 0.044 -2.552 -1.965 -2.766 -0.459 RESID 132 (L): -0.146 -0.186 -1.192 -2.932 -3.183 0.184 RESID 133 (Q): 2.517 0.196 -3.731 -2.770 -1.945 0.149 RESID 134 (A): -0.267 0.015 -1.357 -2.360 -2.492 -0.121 RESID 135 (D): -3.409 0.130 -1.839 -2.244 -2.763 -0.209 RESID 136 (C): -3.125 0.141 -3.395 -4.467 -2.220 0.113 RESID 137 (G): -0.870 ----- -2.335 -1.956 ----- 0.278 RESID 138 (F): -0.068 0.160 -2.952 -3.111 -1.824 -0.590 RESID 139 (D): 5.608 0.017 -1.984 -3.705 -1.793 2.376 RESID 140 (K): 0.377 0.075 -3.535 -2.436 -2.155 0.918 RESID 141 (T): 0.067 -0.001 -3.207 -3.868 -2.383 0.798 RESID 142 (K): 0.342 -0.148 -2.648 -3.063 -1.630 -0.544 RESID 143 (H): 2.571 0.324 -2.773 -4.002 -0.011 -0.165 RESID 144 (D): -0.896 -0.230 -3.000 -2.627 -1.133 -0.183 RESID 145 (L): 1.564 0.051 -3.297 -3.485 -2.902 0.214 RESID 146 (Y): 2.734 -0.403 -1.712 -1.996 -2.212 0.597 RESID 147 (Y): -3.190 0.042 -2.286 -3.351 -4.653 -0.464 RESID 148 (N): -0.325 -0.157 -3.347 -1.383 -3.776 0.016 RESID 149 (M): 4.553 0.174 -2.649 -3.876 -1.840 0.131 RESID 150 (D): 0.884 -0.149 -2.834 -1.884 -3.733 0.273 RESID 151 (I): 1.431 -0.430 -2.003 -2.031 -1.929 -0.064 RESID 152 (L): 0.839 0.147 -4.014 -3.931 -2.804 0.457 RESID 153 (D): -0.708 -0.125 -3.622 -2.681 -2.948 -0.139 RESID 154 (S): -2.929 -0.386 -3.349 -2.384 -2.414 -0.739 RESID 155 (N): 0.819 -0.097 -1.990 -2.432 -2.147 0.041 RESID 156 (R): -1.857 0.016 -2.665 -2.631 -1.131 0.078 RESID 157 (T): -5.689 -0.043 -2.510 -3.430 -1.806 -0.367 RESID 158 (Q): -0.831 -0.112 -3.091 -1.209 -1.609 -0.629 RESID 159 (S): 1.354 -0.017 -3.981 -4.024 -1.242 0.070 RESID 160 (L): -7.153 -0.102 -1.510 -2.736 -4.611 -0.767 RESID 161 (K): -2.199 0.083 -0.684 -3.206 -2.309 0.122 RESID 162 (E): 3.582 -0.242 -2.313 -2.041 -2.424 0.106 RESID 163 (L): 1.406 -0.335 -3.225 -2.087 -2.506 0.303 RESID 164 (G): -1.903 ----- -3.437 -3.240 ----- 0.080 RESID 165 (L): 1.987 -0.651 -2.324 -1.205 -3.400 -0.235 RESID 166 (K): 5.259 -0.101 -4.828 -3.260 -1.631 0.829 RESID 167 (T): -0.722 -0.273 -3.424 -2.622 -1.491 -0.300 RESID 168 (D): 1.786 -0.286 -1.596 0.191 -4.832 0.817 RESID 169 (D): 2.089 -0.024 -3.403 -0.516 -2.910 0.221 RESID 170 (L): -2.112 0.090 -1.533 -3.126 -2.339 -0.226 RESID 171 (L): -0.322 0.215 -3.158 -2.217 -2.137 -0.085 RESID 172 (L): -1.285 0.107 -2.808 -2.801 -1.862 0.312 RESID 173 (I): 0.012 -0.040 -2.959 -0.946 0.126 0.108 RESID 174 (R): -2.703 -0.051 -1.786 -2.476 -3.109 -0.618 RESID 175 (G): 1.045 ----- -1.658 -1.569 ----- 0.190 RESID 176 (K): 2.408 -0.451 -2.826 -1.956 -3.965 -0.692 RESID 177 (I): 0.331 -0.189 -2.312 -0.867 0.459 0.438 RESID 178 (S): -2.453 0.239 -2.423 -4.147 -2.366 -0.194 RESID 179 (N): 3.161 0.247 -2.308 -3.674 -0.807 -0.092 DATA CS_STAT_INFO N RMS: 2.340 ppm Count: 83 Average Difference: -0.103 +/- 2.352 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 90 Average Difference: 0.055 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 2.820 ppm Count: 84 Average Difference: 2.670 +/- 0.914 ppm DATA CS_STAT_INFO CA RMS: 2.812 ppm Count: 84 Average Difference: 2.671 +/- 0.885 ppm DATA CS_STAT_INFO CB RMS: 2.709 ppm Count: 78 Average Difference: 2.455 +/- 1.152 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 83 Average Difference: -0.019 +/- 0.496 ppm ############################################################################ For conformer 42: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 122.467 0.902 RESID 96 (I): HA 4.028 4.028 4.293 -0.265 RESID 96 (I): C 173.090 173.090 175.344 -2.254 RESID 96 (I): CA 58.179 58.179 61.061 -2.882 RESID 96 (I): CB 35.986 35.986 37.429 -1.443 RESID 96 (I): H 7.966 7.966 8.545 -0.579 RESID 97 (E): N 125.407 125.407 121.278 4.129 RESID 97 (E): HA 4.223 4.223 4.062 0.161 RESID 97 (E): C 173.962 173.962 176.869 -2.907 RESID 97 (E): CA 53.771 53.771 57.789 -4.018 RESID 97 (E): CB 27.694 27.694 30.146 -2.452 RESID 97 (E): H 8.445 8.445 8.194 0.251 RESID 98 (G): N 110.529 110.529 107.719 2.810 RESID 98 (G): C 171.069 171.069 173.956 -2.887 RESID 98 (G): CA 42.322 42.322 44.635 -2.313 RESID 98 (G): H 8.333 8.333 8.453 -0.120 RESID 99 (R): N 120.647 120.647 120.382 0.265 RESID 99 (R): HA 4.193 4.193 4.186 0.007 RESID 99 (R): C 173.490 173.490 175.852 -2.362 RESID 99 (R): CA 53.749 53.749 56.157 -2.408 RESID 99 (R): CB 27.949 27.949 30.846 -2.897 RESID 99 (R): H 8.388 8.388 7.772 0.616 RESID 100 (H): N 120.797 120.797 118.779 2.018 RESID 100 (H): HA 5.215 5.215 5.249 -0.034 RESID 100 (H): C 170.919 170.919 175.349 -4.430 RESID 100 (H): CA 51.853 51.853 54.770 -2.917 RESID 100 (H): CB 28.876 28.876 32.211 -3.335 RESID 100 (H): H 8.427 8.427 8.461 -0.034 RESID 101 (M): N 118.999 118.999 117.450 1.549 RESID 101 (M): HA 4.600 4.600 4.885 -0.285 RESID 101 (M): C 170.000 170.000 174.057 -4.057 RESID 101 (M): CA 51.785 51.785 54.291 -2.506 RESID 101 (M): CB 33.540 33.540 36.853 -3.313 RESID 101 (M): H 9.123 9.123 9.215 -0.092 RESID 102 (D): N 122.054 122.054 122.256 -0.202 RESID 102 (D): HA 5.491 5.491 5.353 0.138 RESID 102 (D): C 173.413 173.413 175.826 -2.413 RESID 102 (D): CA 50.320 50.320 53.604 -3.284 RESID 102 (D): CB 39.722 39.722 42.635 -2.913 RESID 102 (D): H 8.469 8.469 8.551 -0.082 RESID 103 (L): N 122.521 122.521 125.903 -3.382 RESID 103 (L): HA 5.046 5.046 4.899 0.147 RESID 103 (L): C 173.374 173.374 176.407 -3.033 RESID 103 (L): CA 50.607 50.607 53.603 -2.996 RESID 103 (L): CB 43.482 43.482 44.479 -0.997 RESID 103 (L): H 8.906 8.906 8.797 0.109 RESID 104 (T): N 118.388 118.388 120.789 -2.401 RESID 104 (T): HA 4.742 4.742 4.782 -0.040 RESID 104 (T): C 169.447 169.447 173.553 -4.106 RESID 104 (T): CA 59.633 59.633 62.238 -2.605 RESID 104 (T): CB 67.582 67.582 69.863 -2.281 RESID 104 (T): H 8.252 8.252 8.266 -0.014 RESID 105 (I): N 125.507 125.507 126.954 -1.447 RESID 105 (I): HA 5.101 5.101 4.839 0.262 RESID 105 (I): C 172.181 172.181 175.172 -2.991 RESID 105 (I): CA 55.943 55.943 58.976 -3.033 RESID 105 (I): CB 37.062 37.062 39.044 -1.982 RESID 105 (I): H 8.899 8.899 8.120 0.779 RESID 106 (S): N 121.089 121.089 122.311 -1.222 RESID 106 (S): HA 5.069 5.069 5.060 0.009 RESID 106 (S): C 170.721 170.721 173.179 -2.458 RESID 106 (S): CA 52.959 52.959 57.347 -4.388 RESID 106 (S): CB 61.679 61.679 65.272 -3.593 RESID 106 (S): H 9.002 9.002 9.337 -0.335 RESID 107 (N): N 125.868 125.868 125.344 0.524 RESID 107 (N): HA 4.979 4.979 4.917 0.062 RESID 107 (N): C 172.989 172.989 175.851 -2.862 RESID 107 (N): CA 49.736 49.736 52.646 -2.910 RESID 107 (N): CB 36.444 36.444 38.413 -1.970 RESID 107 (N): H 8.925 8.925 9.158 -0.233 RESID 108 (E): N 125.394 125.394 125.542 -0.148 RESID 108 (E): HA 4.056 4.056 4.025 0.031 RESID 108 (E): C 175.116 175.116 177.367 -2.251 RESID 108 (E): CA 55.648 55.648 58.885 -3.237 RESID 108 (E): CB 27.700 27.700 29.310 -1.610 RESID 108 (E): H 8.812 8.812 8.317 0.495 RESID 109 (L): N 118.962 118.962 118.198 0.764 RESID 109 (L): HA 4.237 4.237 4.197 0.040 RESID 109 (L): C 176.749 176.749 178.434 -1.685 RESID 109 (L): CA 54.582 54.582 56.498 -1.915 RESID 109 (L): CB 37.973 37.973 42.442 -4.469 RESID 109 (L): H 8.451 8.451 7.889 0.562 RESID 110 (T): N 106.273 106.273 107.645 -1.372 RESID 110 (T): HA 4.347 4.347 4.441 -0.094 RESID 110 (T): C 173.847 173.847 175.985 -2.138 RESID 110 (T): CA 58.381 58.381 61.869 -3.488 RESID 110 (T): CB 67.866 67.866 70.490 -2.624 RESID 110 (T): H 7.277 7.277 7.643 -0.366 RESID 111 (G): N 111.840 111.840 110.382 1.458 RESID 111 (G): C 171.299 171.299 174.515 -3.216 RESID 111 (G): CA 42.965 42.965 45.203 -2.238 RESID 111 (G): H 8.277 8.277 8.225 0.052 RESID 112 (E): N 119.781 119.781 121.047 -1.266 RESID 112 (E): HA 4.164 4.164 4.342 -0.178 RESID 112 (E): C 171.995 171.995 175.405 -3.410 RESID 112 (E): CA 53.639 53.639 55.975 -2.336 RESID 112 (E): CB 29.521 29.521 30.786 -1.265 RESID 112 (E): H 7.529 7.529 7.978 -0.449 RESID 113 (I): N 122.444 122.444 121.707 0.737 RESID 113 (I): HA 4.703 4.703 4.692 0.011 RESID 113 (I): C 172.266 172.266 175.701 -3.435 RESID 113 (I): CA 56.970 56.970 60.233 -3.263 RESID 113 (I): CB 37.026 37.026 39.832 -2.806 RESID 113 (I): H 8.171 8.171 8.168 0.003 RESID 114 (Y): N 128.112 128.112 126.631 1.481 RESID 114 (Y): HA 4.770 4.770 4.704 0.066 RESID 114 (Y): C 171.658 171.658 177.025 -5.367 RESID 114 (Y): CA 53.773 53.773 58.102 -4.329 RESID 114 (Y): CB 38.812 38.812 39.855 -1.042 RESID 114 (Y): H 9.437 9.437 9.150 0.287 RESID 115 (G): N 110.310 110.310 107.808 2.502 RESID 115 (G): C 168.928 168.928 172.607 -3.679 RESID 115 (G): CA 40.748 40.748 43.695 -2.947 RESID 115 (G): H 8.382 8.382 8.727 -0.345 RESID 116 (P): HA 4.636 4.636 4.524 0.112 RESID 116 (P): C 173.928 173.928 176.308 -2.380 RESID 116 (P): CA 59.684 59.684 62.851 -3.167 RESID 116 (P): CB 31.606 31.606 31.650 -0.044 RESID 117 (I): N 123.634 123.634 121.293 2.341 RESID 117 (I): HA 4.341 4.341 4.575 -0.234 RESID 117 (I): C 171.195 171.195 174.903 -3.708 RESID 117 (I): CA 57.024 57.024 59.852 -2.828 RESID 117 (I): CB 37.275 37.275 39.598 -2.323 RESID 117 (I): H 9.534 9.534 8.710 0.824 RESID 118 (E): N 125.901 125.901 127.553 -1.652 RESID 118 (E): HA 5.016 5.016 4.841 0.175 RESID 118 (E): C 173.573 173.573 175.823 -2.250 RESID 118 (E): CA 52.809 52.809 55.212 -2.402 RESID 118 (E): CB 27.887 27.887 29.293 -1.406 RESID 118 (E): H 8.296 8.296 8.613 -0.317 RESID 119 (V): N 119.239 119.239 118.666 0.573 RESID 119 (V): HA 4.615 4.615 4.317 0.298 RESID 119 (V): C 172.108 172.108 174.101 -1.993 RESID 119 (V): CA 55.743 55.743 58.846 -3.103 RESID 119 (V): CB 32.959 32.959 35.784 -2.825 RESID 119 (V): H 8.979 8.979 8.666 0.313 RESID 120 (S): N 114.845 114.845 114.908 -0.063 RESID 120 (S): HA 4.383 4.383 5.166 -0.783 RESID 120 (S): C 173.572 173.572 176.323 -2.751 RESID 120 (S): CA 54.569 54.569 55.969 -1.400 RESID 120 (S): CB 61.278 61.278 65.231 -3.953 RESID 120 (S): H 8.171 8.171 8.698 -0.527 RESID 121 (E): N 124.493 124.493 124.671 -0.178 RESID 121 (E): HA 4.033 4.033 4.106 -0.073 RESID 121 (E): C 171.865 171.865 176.632 -4.767 RESID 121 (E): CA 55.546 55.546 58.999 -3.453 RESID 121 (E): CB 26.688 26.688 29.588 -2.900 RESID 121 (E): H 8.474 8.474 8.843 -0.369 RESID 122 (D): N 114.875 114.875 119.435 -4.560 RESID 122 (D): HA 4.643 4.643 4.719 -0.076 RESID 122 (D): C 172.956 172.956 175.553 -2.597 RESID 122 (D): CA 51.240 51.240 53.605 -2.365 RESID 122 (D): CB 38.661 38.661 40.991 -2.330 RESID 122 (D): H 7.755 7.755 7.751 0.004 RESID 123 (M): N 122.256 122.256 120.916 1.340 RESID 123 (M): HA 3.990 3.990 4.306 -0.316 RESID 123 (M): C 172.097 172.097 174.293 -2.196 RESID 123 (M): CA 53.909 53.909 56.123 -2.214 RESID 123 (M): CB 31.724 31.724 33.876 -2.152 RESID 123 (M): H 7.401 7.401 7.497 -0.096 RESID 124 (A): N 127.989 127.989 127.294 0.695 RESID 124 (A): HA 4.185 4.185 4.507 -0.322 RESID 124 (A): C 177.582 177.582 178.094 -0.512 RESID 124 (A): CA 49.111 49.111 51.316 -2.204 RESID 124 (A): CB 16.897 16.897 20.171 -3.274 RESID 124 (A): H 8.852 8.852 8.571 0.281 RESID 125 (L): N 124.744 124.744 123.207 1.537 RESID 125 (L): HA 3.810 3.810 4.035 -0.225 RESID 125 (L): C 175.807 175.807 178.384 -2.577 RESID 125 (L): CA 55.705 55.705 58.358 -2.653 RESID 125 (L): CB 37.002 37.002 41.645 -4.643 RESID 125 (L): H 8.624 8.624 8.934 -0.310 RESID 126 (T): N 107.639 107.639 110.228 -2.589 RESID 126 (T): HA 3.747 3.747 4.008 -0.261 RESID 126 (T): C 174.479 174.479 176.303 -1.824 RESID 126 (T): CA 62.482 62.482 65.629 -3.147 RESID 126 (T): CB 65.431 65.431 68.594 -3.163 RESID 126 (T): H 7.704 7.704 8.460 -0.756 RESID 127 (D): N 121.897 121.897 122.847 -0.950 RESID 127 (D): HA 4.600 4.600 4.512 0.088 RESID 127 (D): C 175.970 175.970 178.065 -2.095 RESID 127 (D): CA 54.281 54.281 56.801 -2.520 RESID 127 (D): CB 37.779 37.779 40.117 -2.337 RESID 127 (D): H 7.020 7.020 7.887 -0.867 RESID 128 (L): N 125.095 125.095 122.402 2.693 RESID 128 (L): HA 4.093 4.093 4.005 0.088 RESID 128 (L): C 175.625 175.625 178.102 -2.477 RESID 128 (L): CA 55.275 55.275 57.791 -2.516 RESID 128 (L): CB 37.801 37.801 41.845 -4.044 RESID 128 (L): H 7.775 7.775 8.038 -0.263 RESID 129 (I): N 119.087 119.087 118.588 0.499 RESID 129 (I): HA 3.171 3.171 3.398 -0.227 RESID 129 (I): C 174.699 174.699 177.480 -2.781 RESID 129 (I): CA 61.600 61.600 65.295 -3.695 RESID 129 (I): CB 33.160 33.160 37.229 -4.069 RESID 129 (I): H 8.506 8.506 7.958 0.548 RESID 130 (A): N 121.150 121.150 123.031 -1.881 RESID 130 (A): HA 4.229 4.229 4.047 0.182 RESID 130 (A): C 178.076 178.076 179.637 -1.561 RESID 130 (A): CA 52.675 52.675 55.230 -2.555 RESID 130 (A): CB 15.091 15.091 18.110 -3.019 RESID 130 (A): H 7.414 7.414 7.856 -0.442 RESID 131 (L): N 122.122 122.122 119.545 2.577 RESID 131 (L): HA 4.133 4.133 4.096 0.037 RESID 131 (L): C 175.953 175.953 178.411 -2.458 RESID 131 (L): CA 55.738 55.738 57.509 -1.771 RESID 131 (L): CB 39.175 39.175 41.901 -2.726 RESID 131 (L): H 7.411 7.411 7.572 -0.161 RESID 132 (L): N 118.373 118.373 118.876 -0.503 RESID 132 (L): HA 3.720 3.720 3.863 -0.143 RESID 132 (L): C 178.439 178.439 179.654 -1.215 RESID 132 (L): CA 54.750 54.750 57.651 -2.901 RESID 132 (L): CB 37.945 37.945 41.034 -3.089 RESID 132 (L): H 8.393 8.393 8.053 0.340 RESID 133 (Q): N 121.342 121.342 118.505 2.837 RESID 133 (Q): HA 4.671 4.671 4.500 0.171 RESID 133 (Q): C 174.767 174.767 178.363 -3.596 RESID 133 (Q): CA 55.942 55.942 58.614 -2.672 RESID 133 (Q): CB 26.894 26.894 28.805 -1.911 RESID 133 (Q): H 8.879 8.879 8.585 0.294 RESID 134 (A): N 121.096 121.096 120.982 0.114 RESID 134 (A): HA 4.157 4.157 4.167 -0.010 RESID 134 (A): C 177.346 177.346 178.460 -1.114 RESID 134 (A): CA 52.093 52.093 54.011 -1.918 RESID 134 (A): CB 16.159 16.159 18.678 -2.519 RESID 134 (A): H 7.446 7.446 7.363 0.083 RESID 135 (D): N 114.176 114.176 117.782 -3.606 RESID 135 (D): HA 4.781 4.781 4.698 0.083 RESID 135 (D): C 175.627 175.627 177.589 -1.962 RESID 135 (D): CA 53.144 53.144 55.827 -2.683 RESID 135 (D): CB 40.130 40.130 42.369 -2.239 RESID 135 (D): H 8.422 8.422 8.364 0.058 RESID 136 (C): N 114.632 114.632 116.625 -1.993 RESID 136 (C): HA 4.115 4.115 3.347 0.768 RESID 136 (C): C 171.829 171.829 175.691 -3.862 RESID 136 (C): CA 54.206 54.206 59.139 -4.933 RESID 136 (C): CB 26.851 26.851 27.037 -0.186 RESID 136 (C): H 7.675 7.675 7.454 0.221 RESID 137 (G): N 106.852 106.852 107.600 -0.748 RESID 137 (G): C 171.901 171.901 174.311 -2.410 RESID 137 (G): CA 43.718 43.718 45.625 -1.907 RESID 137 (G): H 7.829 7.829 7.537 0.292 RESID 138 (F): N 120.603 120.603 121.149 -0.546 RESID 138 (F): HA 4.484 4.484 4.505 -0.021 RESID 138 (F): C 171.363 171.363 174.434 -3.071 RESID 138 (F): CA 55.646 55.646 59.190 -3.544 RESID 138 (F): CB 38.335 38.335 40.375 -2.040 RESID 138 (F): H 7.339 7.339 7.805 -0.466 RESID 139 (D): N 133.493 133.493 126.672 6.821 RESID 139 (D): HA 4.649 4.649 4.827 -0.178 RESID 139 (D): C 173.524 173.524 175.887 -2.363 RESID 139 (D): CA 49.009 49.009 52.187 -3.178 RESID 139 (D): CB 39.445 39.445 42.241 -2.796 RESID 139 (D): H 10.624 10.624 7.666 2.958 RESID 140 (K): N 124.540 124.540 125.451 -0.911 RESID 140 (K): HA 3.972 3.972 4.075 -0.103 RESID 140 (K): C 174.182 174.182 177.622 -3.440 RESID 140 (K): CA 55.738 55.738 58.567 -2.829 RESID 140 (K): CB 29.829 29.829 32.143 -2.314 RESID 140 (K): H 8.858 8.858 8.292 0.566 RESID 141 (T): N 109.766 109.766 110.770 -1.004 RESID 141 (T): HA 4.200 4.200 4.337 -0.137 RESID 141 (T): C 172.694 172.694 175.419 -2.725 RESID 141 (T): CA 60.690 60.690 64.225 -3.534 RESID 141 (T): CB 66.700 66.700 69.121 -2.421 RESID 141 (T): H 8.477 8.477 8.562 -0.085 RESID 142 (K): N 118.834 118.834 119.046 -0.212 RESID 142 (K): HA 4.293 4.293 4.395 -0.102 RESID 142 (K): C 173.009 173.009 176.029 -3.020 RESID 142 (K): CA 53.557 53.557 56.588 -3.031 RESID 142 (K): CB 33.173 33.173 34.196 -1.023 RESID 142 (K): H 7.078 7.078 7.544 -0.466 RESID 143 (H): N 121.743 121.743 116.813 4.930 RESID 143 (H): HA 5.411 5.411 5.008 0.403 RESID 143 (H): C 170.614 170.614 173.285 -2.671 RESID 143 (H): CA 51.177 51.177 54.930 -3.753 RESID 143 (H): CB 33.980 33.980 33.956 0.024 RESID 143 (H): H 8.044 8.044 8.101 -0.057 RESID 144 (D): N 118.538 118.538 119.341 -0.803 RESID 144 (D): HA 5.194 5.194 5.436 -0.242 RESID 144 (D): C 171.326 171.326 174.587 -3.261 RESID 144 (D): CA 50.729 50.729 53.376 -2.647 RESID 144 (D): CB 44.169 44.169 45.151 -0.982 RESID 144 (D): H 9.037 9.037 9.153 -0.116 RESID 145 (L): N 123.222 123.222 122.573 0.649 RESID 145 (L): HA 5.195 5.195 4.889 0.306 RESID 145 (L): C 172.097 172.097 175.412 -3.315 RESID 145 (L): CA 50.489 50.489 54.548 -4.059 RESID 145 (L): CB 42.073 42.073 43.986 -1.913 RESID 145 (L): H 9.211 9.211 8.910 0.301 RESID 146 (Y): N 124.523 124.523 123.214 1.309 RESID 146 (Y): HA 5.125 5.125 5.558 -0.433 RESID 146 (Y): C 172.960 172.960 174.574 -1.614 RESID 146 (Y): CA 54.224 54.224 56.335 -2.111 RESID 146 (Y): CB 39.521 39.521 41.905 -2.384 RESID 146 (Y): H 9.729 9.729 9.309 0.420 RESID 147 (Y): N 120.278 120.278 123.454 -3.176 RESID 147 (Y): HA 4.981 4.981 4.939 0.042 RESID 147 (Y): C 172.603 172.603 174.740 -2.137 RESID 147 (Y): CA 53.023 53.023 56.611 -3.588 RESID 147 (Y): CB 37.861 37.861 42.303 -4.442 RESID 147 (Y): H 8.847 8.847 9.311 -0.464 RESID 148 (N): N 127.571 127.571 128.391 -0.820 RESID 148 (N): HA 3.931 3.931 4.070 -0.139 RESID 148 (N): C 171.666 171.666 174.664 -2.998 RESID 148 (N): CA 52.146 52.146 53.841 -1.695 RESID 148 (N): CB 33.744 33.744 37.639 -3.895 RESID 148 (N): H 9.240 9.240 9.105 0.135 RESID 149 (M): N 114.800 114.800 110.566 4.234 RESID 149 (M): HA 4.332 4.332 4.149 0.183 RESID 149 (M): C 172.569 172.569 174.437 -1.868 RESID 149 (M): CA 53.375 53.375 56.993 -3.618 RESID 149 (M): CB 29.579 29.579 30.849 -1.270 RESID 149 (M): H 8.435 8.435 8.418 0.017 RESID 150 (D): N 120.771 120.771 119.215 1.556 RESID 150 (D): HA 4.901 4.901 4.935 -0.034 RESID 150 (D): C 171.523 171.523 173.878 -2.355 RESID 150 (D): CA 50.774 50.774 52.226 -1.452 RESID 150 (D): CB 40.618 40.618 44.445 -3.827 RESID 150 (D): H 8.049 8.049 7.919 0.130 RESID 151 (I): N 122.426 122.426 121.048 1.378 RESID 151 (I): HA 3.432 3.432 3.966 -0.534 RESID 151 (I): C 173.911 173.911 174.952 -1.041 RESID 151 (I): CA 58.923 58.923 60.656 -1.733 RESID 151 (I): CB 36.323 36.323 38.562 -2.239 RESID 151 (I): H 8.167 8.167 8.205 -0.038 RESID 152 (L): N 130.060 130.060 127.875 2.185 RESID 152 (L): HA 4.347 4.347 4.420 -0.073 RESID 152 (L): C 171.941 171.941 175.498 -3.557 RESID 152 (L): CA 50.434 50.434 53.498 -3.064 RESID 152 (L): CB 39.131 39.131 41.574 -2.443 RESID 152 (L): H 8.879 8.879 8.481 0.398 RESID 153 (D): N 123.724 123.724 123.872 -0.148 RESID 153 (D): HA 4.401 4.401 4.541 -0.140 RESID 153 (D): C 173.776 173.776 177.286 -3.510 RESID 153 (D): CA 51.498 51.498 54.564 -3.066 RESID 153 (D): CB 39.232 39.232 42.535 -3.303 RESID 153 (D): H 8.263 8.263 8.173 0.090 RESID 154 (S): N 118.520 118.520 122.184 -3.664 RESID 154 (S): HA 3.946 3.946 4.219 -0.273 RESID 154 (S): C 171.147 171.147 175.407 -4.260 RESID 154 (S): CA 57.414 57.414 60.110 -2.696 RESID 154 (S): CB 60.625 60.625 63.208 -2.583 RESID 154 (S): H 8.148 8.148 9.045 -0.897 RESID 155 (N): N 117.858 117.858 118.926 -1.068 RESID 155 (N): HA 4.669 4.669 4.783 -0.114 RESID 155 (N): C 173.214 173.214 174.908 -1.694 RESID 155 (N): CA 50.617 50.617 52.657 -2.040 RESID 155 (N): CB 36.386 36.386 39.410 -3.024 RESID 155 (N): H 8.447 8.447 8.691 -0.244 RESID 156 (R): N 120.412 120.412 121.187 -0.775 RESID 156 (R): HA 4.275 4.275 4.265 0.010 RESID 156 (R): C 173.254 173.254 176.023 -2.769 RESID 156 (R): CA 54.165 54.165 56.959 -2.793 RESID 156 (R): CB 28.513 28.513 30.080 -1.567 RESID 156 (R): H 7.573 7.573 7.476 0.097 RESID 157 (T): N 111.331 111.331 113.029 -1.698 RESID 157 (T): HA 4.299 4.299 4.424 -0.125 RESID 157 (T): C 171.802 171.802 174.596 -2.794 RESID 157 (T): CA 58.545 58.545 61.103 -2.558 RESID 157 (T): CB 66.406 66.406 68.583 -2.177 RESID 157 (T): H 8.074 8.074 8.435 -0.361 RESID 158 (Q): N 121.132 121.132 120.541 0.591 RESID 158 (Q): HA 4.300 4.300 4.601 -0.301 RESID 158 (Q): C 171.791 171.791 175.252 -3.461 RESID 158 (Q): CA 54.040 54.040 55.578 -1.538 RESID 158 (Q): CB 28.518 28.518 30.948 -2.430 RESID 158 (Q): H 7.212 7.212 7.689 -0.477 RESID 159 (S): N 116.035 116.035 114.908 1.127 RESID 159 (S): HA 4.914 4.914 4.940 -0.026 RESID 159 (S): C 172.686 172.686 176.638 -3.952 RESID 159 (S): CA 53.828 53.828 57.731 -3.903 RESID 159 (S): CB 63.291 63.291 64.762 -1.471 RESID 159 (S): H 8.675 8.675 8.909 -0.234 RESID 160 (L): N 117.232 117.232 124.615 -7.383 RESID 160 (L): HA 3.750 3.750 3.857 -0.107 RESID 160 (L): C 176.536 176.536 178.053 -1.517 RESID 160 (L): CA 55.384 55.384 58.022 -2.638 RESID 160 (L): CB 36.695 36.695 41.346 -4.652 RESID 160 (L): H 8.165 8.165 8.867 -0.702 RESID 161 (K): N 117.371 117.371 119.744 -2.373 RESID 161 (K): HA 3.996 3.996 3.908 0.088 RESID 161 (K): C 177.885 177.885 178.421 -0.536 RESID 161 (K): CA 56.215 56.215 59.494 -3.279 RESID 161 (K): CB 30.046 30.046 32.305 -2.259 RESID 161 (K): H 8.279 8.279 8.420 -0.141 RESID 162 (E): N 121.556 121.556 117.781 3.775 RESID 162 (E): HA 3.888 3.888 4.151 -0.263 RESID 162 (E): C 175.783 175.783 177.956 -2.173 RESID 162 (E): CA 56.189 56.189 58.029 -1.840 RESID 162 (E): CB 27.097 27.097 29.529 -2.432 RESID 162 (E): H 7.785 7.785 7.693 0.092 RESID 163 (L): N 118.309 118.309 118.600 -0.291 RESID 163 (L): HA 4.077 4.077 4.368 -0.291 RESID 163 (L): C 174.035 174.035 177.679 -3.644 RESID 163 (L): CA 52.855 52.855 55.035 -2.180 RESID 163 (L): CB 39.739 39.739 42.168 -2.429 RESID 163 (L): H 7.761 7.761 7.493 0.268 RESID 164 (G): N 105.113 105.113 106.602 -1.489 RESID 164 (G): C 171.419 171.419 174.786 -3.367 RESID 164 (G): CA 42.400 42.400 45.435 -3.035 RESID 164 (G): H 7.541 7.541 7.451 0.090 RESID 165 (L): N 119.694 119.694 116.394 3.300 RESID 165 (L): HA 4.099 4.099 4.973 -0.874 RESID 165 (L): C 173.046 173.046 175.381 -2.335 RESID 165 (L): CA 53.143 53.143 54.468 -1.325 RESID 165 (L): CB 39.851 39.851 42.478 -2.627 RESID 165 (L): H 7.092 7.092 7.148 -0.056 RESID 166 (K): N 120.238 120.238 118.367 1.871 RESID 166 (K): HA 4.479 4.479 4.776 -0.297 RESID 166 (K): C 172.130 172.130 177.174 -5.044 RESID 166 (K): CA 51.673 51.673 54.392 -2.719 RESID 166 (K): CB 32.767 32.767 35.255 -2.488 RESID 166 (K): H 8.762 8.762 9.135 -0.373 RESID 167 (T): N 112.584 112.584 113.458 -0.874 RESID 167 (T): HA 4.099 4.099 4.358 -0.259 RESID 167 (T): C 171.075 171.075 174.443 -3.368 RESID 167 (T): CA 61.596 61.596 64.559 -2.963 RESID 167 (T): CB 66.846 66.846 68.121 -1.276 RESID 167 (T): H 8.193 8.193 8.359 -0.166 RESID 168 (D): N 120.502 120.502 118.736 1.766 RESID 168 (D): HA 4.449 4.449 4.838 -0.389 RESID 168 (D): C 172.811 172.811 175.205 -2.394 RESID 168 (D): CA 53.643 53.643 53.280 0.363 RESID 168 (D): CB 36.760 36.760 41.711 -4.950 RESID 168 (D): H 8.875 8.875 8.129 0.746 RESID 169 (D): N 121.364 121.364 120.241 1.123 RESID 169 (D): HA 4.816 4.816 5.001 -0.185 RESID 169 (D): C 171.282 171.282 174.768 -3.486 RESID 169 (D): CA 52.436 52.436 53.754 -1.318 RESID 169 (D): CB 40.506 40.506 43.591 -3.085 RESID 169 (D): H 7.871 7.871 7.959 -0.088 RESID 170 (L): N 121.018 121.018 122.018 -1.000 RESID 170 (L): HA 5.205 5.205 5.165 0.040 RESID 170 (L): C 173.496 173.496 175.527 -2.031 RESID 170 (L): CA 50.766 50.766 53.748 -2.982 RESID 170 (L): CB 42.906 42.906 44.607 -1.701 RESID 170 (L): H 8.097 8.097 8.482 -0.385 RESID 171 (L): N 124.862 124.862 125.203 -0.341 RESID 171 (L): HA 5.173 5.173 4.849 0.324 RESID 171 (L): C 172.309 172.309 175.389 -3.080 RESID 171 (L): CA 50.683 50.683 53.150 -2.467 RESID 171 (L): CB 42.003 42.003 44.521 -2.518 RESID 171 (L): H 8.832 8.832 9.093 -0.261 RESID 172 (L): N 120.993 120.993 121.805 -0.812 RESID 172 (L): HA 5.442 5.442 5.435 0.007 RESID 172 (L): C 173.470 173.470 176.074 -2.604 RESID 172 (L): CA 50.643 50.643 53.563 -2.920 RESID 172 (L): CB 42.887 42.887 45.503 -2.616 RESID 172 (L): H 8.749 8.749 8.907 -0.158 RESID 173 (I): N 122.853 122.853 120.277 2.576 RESID 173 (I): HA 4.767 4.767 5.039 -0.272 RESID 173 (I): C 172.167 172.167 174.534 -2.367 RESID 173 (I): CA 58.772 58.772 59.615 -0.843 RESID 173 (I): CB 37.255 37.255 39.035 -1.780 RESID 173 (I): H 8.995 8.995 8.382 0.613 RESID 174 (R): N 123.857 123.857 127.298 -3.441 RESID 174 (R): HA 4.677 4.677 4.725 -0.048 RESID 174 (R): C 172.976 172.976 174.268 -1.292 RESID 174 (R): CA 51.432 51.432 54.057 -2.626 RESID 174 (R): CB 32.071 32.071 34.870 -2.799 RESID 174 (R): H 8.719 8.719 9.083 -0.364 RESID 175 (G): N 107.316 107.316 108.730 -1.414 RESID 175 (G): C 171.907 171.907 174.098 -2.191 RESID 175 (G): CA 42.856 42.856 44.367 -1.511 RESID 175 (G): H 8.819 8.819 8.628 0.191 RESID 176 (K): N 123.236 123.236 127.365 -4.129 RESID 176 (K): HA 4.186 4.186 4.447 -0.261 RESID 176 (K): C 174.264 174.264 176.680 -2.416 RESID 176 (K): CA 54.457 54.457 57.664 -3.207 RESID 176 (K): CB 30.881 30.881 33.550 -2.669 RESID 176 (K): H 7.892 7.892 8.493 -0.601 RESID 177 (I): N 123.107 123.107 116.657 6.450 RESID 177 (I): HA 4.125 4.125 4.243 -0.118 RESID 177 (I): C 173.624 173.624 175.685 -2.061 RESID 177 (I): CA 58.457 58.457 61.378 -2.921 RESID 177 (I): CB 35.974 35.974 40.288 -4.314 RESID 177 (I): H 8.336 8.336 8.005 0.331 RESID 178 (S): N 119.794 119.794 113.049 6.745 RESID 178 (S): HA 4.412 4.412 4.038 0.374 RESID 178 (S): C 171.390 171.390 173.638 -2.248 RESID 178 (S): CA 55.133 55.133 59.590 -4.457 RESID 178 (S): CB 61.209 61.209 62.546 -1.337 RESID 178 (S): H 8.321 8.321 7.846 0.475 RESID 179 (N): N 121.785 121.785 119.739 2.046 RESID 179 (N): HA 4.739 4.739 4.505 0.234 RESID 179 (N): C 171.591 171.591 175.824 -4.233 RESID 179 (N): CA 50.627 50.627 53.956 -3.329 RESID 179 (N): CB 36.475 36.475 38.640 -2.165 RESID 179 (N): H 8.434 8.434 7.976 0.458 N HA C CA CB H RESID 97 (E): 4.129 0.161 -2.907 -4.018 -2.452 0.251 RESID 98 (G): 2.810 ----- -2.887 -2.313 ----- -0.120 RESID 99 (R): 0.265 0.007 -2.362 -2.408 -2.897 0.616 RESID 100 (H): 2.018 -0.034 -4.430 -2.917 -3.335 -0.034 RESID 101 (M): 1.549 -0.285 -4.057 -2.506 -3.313 -0.092 RESID 102 (D): -0.202 0.138 -2.413 -3.284 -2.913 -0.082 RESID 103 (L): -3.382 0.147 -3.033 -2.996 -0.997 0.109 RESID 104 (T): -2.401 -0.040 -4.106 -2.605 -2.281 -0.014 RESID 105 (I): -1.447 0.262 -2.991 -3.033 -1.982 0.779 RESID 106 (S): -1.222 0.009 -2.458 -4.388 -3.593 -0.335 RESID 107 (N): 0.524 0.062 -2.862 -2.910 -1.970 -0.233 RESID 108 (E): -0.148 0.031 -2.251 -3.237 -1.610 0.495 RESID 109 (L): 0.764 0.040 -1.685 -1.915 -4.469 0.562 RESID 110 (T): -1.372 -0.094 -2.138 -3.488 -2.624 -0.366 RESID 111 (G): 1.458 ----- -3.216 -2.238 ----- 0.052 RESID 112 (E): -1.266 -0.178 -3.410 -2.336 -1.265 -0.449 RESID 113 (I): 0.737 0.011 -3.435 -3.263 -2.806 0.003 RESID 114 (Y): 1.481 0.066 -5.367 -4.329 -1.042 0.287 RESID 115 (G): 2.502 ----- -3.679 -2.947 ----- -0.345 RESID 116 (P): ----- 0.112 -2.380 -3.167 -0.044 ----- RESID 117 (I): 2.341 -0.234 -3.708 -2.828 -2.323 0.824 RESID 118 (E): -1.652 0.175 -2.250 -2.402 -1.406 -0.317 RESID 119 (V): 0.573 0.298 -1.993 -3.103 -2.825 0.313 RESID 120 (S): -0.063 -0.783 -2.751 -1.400 -3.953 -0.527 RESID 121 (E): -0.178 -0.073 -4.767 -3.453 -2.900 -0.369 RESID 122 (D): -4.560 -0.076 -2.597 -2.365 -2.330 0.004 RESID 123 (M): 1.340 -0.316 -2.196 -2.214 -2.152 -0.096 RESID 124 (A): 0.695 -0.322 -0.512 -2.204 -3.274 0.281 RESID 125 (L): 1.537 -0.225 -2.577 -2.653 -4.643 -0.310 RESID 126 (T): -2.589 -0.261 -1.824 -3.147 -3.163 -0.756 RESID 127 (D): -0.950 0.088 -2.095 -2.520 -2.337 -0.867 RESID 128 (L): 2.693 0.088 -2.477 -2.516 -4.044 -0.263 RESID 129 (I): 0.499 -0.227 -2.781 -3.695 -4.069 0.548 RESID 130 (A): -1.881 0.182 -1.561 -2.555 -3.019 -0.442 RESID 131 (L): 2.577 0.037 -2.458 -1.771 -2.726 -0.161 RESID 132 (L): -0.503 -0.143 -1.215 -2.901 -3.089 0.340 RESID 133 (Q): 2.837 0.171 -3.596 -2.672 -1.911 0.294 RESID 134 (A): 0.114 -0.010 -1.114 -1.918 -2.519 0.083 RESID 135 (D): -3.606 0.083 -1.962 -2.683 -2.239 0.058 RESID 136 (C): -1.993 0.768 -3.862 -4.933 -0.186 0.221 RESID 137 (G): -0.748 ----- -2.410 -1.907 ----- 0.292 RESID 138 (F): -0.546 -0.021 -3.071 -3.544 -2.040 -0.466 RESID 139 (D): 6.821 -0.178 -2.363 -3.178 -2.796 2.958 RESID 140 (K): -0.911 -0.103 -3.440 -2.829 -2.314 0.566 RESID 141 (T): -1.004 -0.137 -2.725 -3.534 -2.421 -0.085 RESID 142 (K): -0.212 -0.102 -3.020 -3.031 -1.023 -0.466 RESID 143 (H): 4.930 0.403 -2.671 -3.753 0.024 -0.057 RESID 144 (D): -0.803 -0.242 -3.261 -2.647 -0.982 -0.116 RESID 145 (L): 0.649 0.306 -3.315 -4.059 -1.913 0.301 RESID 146 (Y): 1.309 -0.433 -1.614 -2.111 -2.384 0.420 RESID 147 (Y): -3.176 0.042 -2.137 -3.588 -4.442 -0.464 RESID 148 (N): -0.820 -0.139 -2.998 -1.695 -3.895 0.135 RESID 149 (M): 4.234 0.183 -1.868 -3.618 -1.270 0.017 RESID 150 (D): 1.556 -0.034 -2.355 -1.452 -3.827 0.130 RESID 151 (I): 1.378 -0.534 -1.041 -1.733 -2.239 -0.038 RESID 152 (L): 2.185 -0.073 -3.557 -3.064 -2.443 0.398 RESID 153 (D): -0.148 -0.140 -3.510 -3.066 -3.303 0.090 RESID 154 (S): -3.664 -0.273 -4.260 -2.696 -2.583 -0.897 RESID 155 (N): -1.068 -0.114 -1.694 -2.040 -3.024 -0.244 RESID 156 (R): -0.775 0.010 -2.769 -2.793 -1.567 0.097 RESID 157 (T): -1.698 -0.125 -2.794 -2.558 -2.177 -0.361 RESID 158 (Q): 0.591 -0.301 -3.461 -1.538 -2.430 -0.477 RESID 159 (S): 1.127 -0.026 -3.952 -3.903 -1.471 -0.234 RESID 160 (L): -7.383 -0.107 -1.517 -2.638 -4.652 -0.702 RESID 161 (K): -2.373 0.088 -0.536 -3.279 -2.259 -0.141 RESID 162 (E): 3.775 -0.263 -2.173 -1.840 -2.432 0.092 RESID 163 (L): -0.291 -0.291 -3.644 -2.180 -2.429 0.268 RESID 164 (G): -1.489 ----- -3.367 -3.035 ----- 0.090 RESID 165 (L): 3.300 -0.874 -2.335 -1.325 -2.627 -0.056 RESID 166 (K): 1.871 -0.297 -5.044 -2.719 -2.488 -0.373 RESID 167 (T): -0.874 -0.259 -3.368 -2.963 -1.276 -0.166 RESID 168 (D): 1.766 -0.389 -2.394 0.363 -4.950 0.746 RESID 169 (D): 1.123 -0.185 -3.486 -1.318 -3.085 -0.088 RESID 170 (L): -1.000 0.040 -2.031 -2.982 -1.701 -0.385 RESID 171 (L): -0.341 0.324 -3.080 -2.467 -2.518 -0.261 RESID 172 (L): -0.812 0.007 -2.604 -2.920 -2.616 -0.158 RESID 173 (I): 2.576 -0.272 -2.367 -0.843 -1.780 0.613 RESID 174 (R): -3.441 -0.048 -1.292 -2.626 -2.799 -0.364 RESID 175 (G): -1.414 ----- -2.191 -1.511 ----- 0.191 RESID 176 (K): -4.129 -0.261 -2.416 -3.207 -2.669 -0.601 RESID 177 (I): 6.450 -0.118 -2.061 -2.921 -4.314 0.331 RESID 178 (S): 6.745 0.374 -2.248 -4.457 -1.337 0.475 RESID 179 (N): 2.046 0.234 -4.233 -3.329 -2.165 0.458 DATA CS_STAT_INFO N RMS: 2.488 ppm Count: 83 Average Difference: -0.244 +/- 2.491 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 90 Average Difference: 0.051 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 2.886 ppm Count: 84 Average Difference: 2.730 +/- 0.943 ppm DATA CS_STAT_INFO CA RMS: 2.860 ppm Count: 84 Average Difference: 2.734 +/- 0.846 ppm DATA CS_STAT_INFO CB RMS: 2.704 ppm Count: 78 Average Difference: 2.497 +/- 1.046 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 83 Average Difference: -0.010 +/- 0.505 ppm ############################################################################ For conformer 43: Atom Original Corrected SPARTA Difference RESID 96 (I): N 123.369 123.369 125.570 -2.201 RESID 96 (I): HA 4.028 4.028 4.247 -0.219 RESID 96 (I): C 173.090 173.090 176.477 -3.387 RESID 96 (I): CA 58.179 58.179 60.731 -2.552 RESID 96 (I): CB 35.986 35.986 37.465 -1.479 RESID 96 (I): H 7.966 7.966 8.446 -0.480 RESID 97 (E): N 125.407 125.407 126.876 -1.469 RESID 97 (E): HA 4.223 4.223 4.391 -0.168 RESID 97 (E): C 173.962 173.962 175.520 -1.558 RESID 97 (E): CA 53.771 53.771 56.089 -2.318 RESID 97 (E): CB 27.694 27.694 30.486 -2.792 RESID 97 (E): H 8.445 8.445 8.515 -0.070 RESID 98 (G): N 110.529 110.529 109.206 1.323 RESID 98 (G): C 171.069 171.069 174.786 -3.717 RESID 98 (G): CA 42.322 42.322 45.206 -2.884 RESID 98 (G): H 8.333 8.333 8.440 -0.107 RESID 99 (R): N 120.647 120.647 121.422 -0.775 RESID 99 (R): HA 4.193 4.193 4.363 -0.170 RESID 99 (R): C 173.490 173.490 175.112 -1.622 RESID 99 (R): CA 53.749 53.749 55.939 -2.190 RESID 99 (R): CB 27.949 27.949 29.086 -1.137 RESID 99 (R): H 8.388 8.388 8.472 -0.084 RESID 100 (H): N 120.797 120.797 118.449 2.348 RESID 100 (H): HA 5.215 5.215 5.323 -0.108 RESID 100 (H): C 170.919 170.919 174.900 -3.981 RESID 100 (H): CA 51.853 51.853 54.275 -2.422 RESID 100 (H): CB 28.876 28.876 32.540 -3.664 RESID 100 (H): H 8.427 8.427 7.448 0.979 RESID 101 (M): N 118.999 118.999 120.844 -1.845 RESID 101 (M): HA 4.600 4.600 4.859 -0.259 RESID 101 (M): C 170.000 170.000 173.867 -3.867 RESID 101 (M): CA 51.785 51.785 54.046 -2.261 RESID 101 (M): CB 33.540 33.540 36.680 -3.140 RESID 101 (M): H 9.123 9.123 9.110 0.013 RESID 102 (D): N 122.054 122.054 121.728 0.326 RESID 102 (D): HA 5.491 5.491 5.256 0.235 RESID 102 (D): C 173.413 173.413 175.529 -2.116 RESID 102 (D): CA 50.320 50.320 53.625 -3.305 RESID 102 (D): CB 39.722 39.722 42.338 -2.616 RESID 102 (D): H 8.469 8.469 8.434 0.035 RESID 103 (L): N 122.521 122.521 126.306 -3.785 RESID 103 (L): HA 5.046 5.046 4.688 0.358 RESID 103 (L): C 173.374 173.374 176.416 -3.042 RESID 103 (L): CA 50.607 50.607 53.669 -3.062 RESID 103 (L): CB 43.482 43.482 44.532 -1.050 RESID 103 (L): H 8.906 8.906 8.585 0.321 RESID 104 (T): N 118.388 118.388 121.350 -2.962 RESID 104 (T): HA 4.742 4.742 4.498 0.244 RESID 104 (T): C 169.447 169.447 173.499 -4.052 RESID 104 (T): CA 59.633 59.633 62.709 -3.076 RESID 104 (T): CB 67.582 67.582 69.761 -2.179 RESID 104 (T): H 8.252 8.252 8.228 0.024 RESID 105 (I): N 125.507 125.507 126.352 -0.845 RESID 105 (I): HA 5.101 5.101 4.796 0.305 RESID 105 (I): C 172.181 172.181 174.652 -2.471 RESID 105 (I): CA 55.943 55.943 59.123 -3.180 RESID 105 (I): CB 37.062 37.062 39.923 -2.861 RESID 105 (I): H 8.899 8.899 8.572 0.327 RESID 106 (S): N 121.089 121.089 120.937 0.152 RESID 106 (S): HA 5.069 5.069 5.091 -0.022 RESID 106 (S): C 170.721 170.721 173.011 -2.290 RESID 106 (S): CA 52.959 52.959 56.442 -3.483 RESID 106 (S): CB 61.679 61.679 65.135 -3.456 RESID 106 (S): H 9.002 9.002 9.107 -0.105 RESID 107 (N): N 125.868 125.868 127.854 -1.986 RESID 107 (N): HA 4.979 4.979 4.861 0.118 RESID 107 (N): C 172.989 172.989 175.885 -2.896 RESID 107 (N): CA 49.736 49.736 52.411 -2.675 RESID 107 (N): CB 36.444 36.444 38.052 -1.608 RESID 107 (N): H 8.925 8.925 9.245 -0.320 RESID 108 (E): N 125.394 125.394 124.324 1.070 RESID 108 (E): HA 4.056 4.056 4.112 -0.056 RESID 108 (E): C 175.116 175.116 177.309 -2.193 RESID 108 (E): CA 55.648 55.648 59.016 -3.368 RESID 108 (E): CB 27.700 27.700 29.158 -1.458 RESID 108 (E): H 8.812 8.812 8.095 0.717 RESID 109 (L): N 118.962 118.962 119.807 -0.845 RESID 109 (L): HA 4.237 4.237 4.220 0.017 RESID 109 (L): C 176.749 176.749 178.900 -2.151 RESID 109 (L): CA 54.582 54.582 57.416 -2.834 RESID 109 (L): CB 37.973 37.973 42.214 -4.241 RESID 109 (L): H 8.451 8.451 8.193 0.258 RESID 110 (T): N 106.273 106.273 108.250 -1.977 RESID 110 (T): HA 4.347 4.347 4.388 -0.041 RESID 110 (T): C 173.847 173.847 176.202 -2.355 RESID 110 (T): CA 58.381 58.381 62.103 -3.723 RESID 110 (T): CB 67.866 67.866 70.933 -3.067 RESID 110 (T): H 7.277 7.277 7.787 -0.510 RESID 111 (G): N 111.840 111.840 111.591 0.249 RESID 111 (G): C 171.299 171.299 174.180 -2.881 RESID 111 (G): CA 42.965 42.965 45.099 -2.134 RESID 111 (G): H 8.277 8.277 8.357 -0.079 RESID 112 (E): N 119.781 119.781 120.710 -0.929 RESID 112 (E): HA 4.164 4.164 4.600 -0.436 RESID 112 (E): C 171.995 171.995 175.465 -3.470 RESID 112 (E): CA 53.639 53.639 55.483 -1.844 RESID 112 (E): CB 29.521 29.521 31.133 -1.611 RESID 112 (E): H 7.529 7.529 7.909 -0.380 RESID 113 (I): N 122.444 122.444 122.183 0.261 RESID 113 (I): HA 4.703 4.703 4.732 -0.029 RESID 113 (I): C 172.266 172.266 176.088 -3.822 RESID 113 (I): CA 56.970 56.970 59.081 -2.111 RESID 113 (I): CB 37.026 37.026 38.157 -1.131 RESID 113 (I): H 8.171 8.171 8.401 -0.230 RESID 114 (Y): N 128.112 128.112 126.903 1.209 RESID 114 (Y): HA 4.770 4.770 4.707 0.063 RESID 114 (Y): C 171.658 171.658 176.790 -5.132 RESID 114 (Y): CA 53.773 53.773 57.671 -3.898 RESID 114 (Y): CB 38.812 38.812 40.230 -1.418 RESID 114 (Y): H 9.437 9.437 9.302 0.135 RESID 115 (G): N 110.310 110.310 108.282 2.028 RESID 115 (G): C 168.928 168.928 172.606 -3.678 RESID 115 (G): CA 40.748 40.748 43.920 -3.172 RESID 115 (G): H 8.382 8.382 8.613 -0.231 RESID 116 (P): HA 4.636 4.636 4.458 0.178 RESID 116 (P): C 173.928 173.928 176.279 -2.351 RESID 116 (P): CA 59.684 59.684 62.743 -3.059 RESID 116 (P): CB 31.606 31.606 32.089 -0.483 RESID 117 (I): N 123.634 123.634 120.320 3.314 RESID 117 (I): HA 4.341 4.341 4.525 -0.184 RESID 117 (I): C 171.195 171.195 175.290 -4.095 RESID 117 (I): CA 57.024 57.024 59.630 -2.606 RESID 117 (I): CB 37.275 37.275 39.993 -2.718 RESID 117 (I): H 9.534 9.534 8.418 1.116 RESID 118 (E): N 125.901 125.901 126.293 -0.392 RESID 118 (E): HA 5.016 5.016 4.514 0.502 RESID 118 (E): C 173.573 173.573 175.391 -1.818 RESID 118 (E): CA 52.809 52.809 55.261 -2.452 RESID 118 (E): CB 27.887 27.887 28.437 -0.550 RESID 118 (E): H 8.296 8.296 8.594 -0.298 RESID 119 (V): N 119.239 119.239 119.172 0.067 RESID 119 (V): HA 4.615 4.615 4.490 0.125 RESID 119 (V): C 172.108 172.108 174.724 -2.616 RESID 119 (V): CA 55.743 55.743 59.417 -3.674 RESID 119 (V): CB 32.959 32.959 35.913 -2.954 RESID 119 (V): H 8.979 8.979 8.581 0.398 RESID 120 (S): N 114.845 114.845 115.847 -1.002 RESID 120 (S): HA 4.383 4.383 5.382 -0.999 RESID 120 (S): C 173.572 173.572 176.442 -2.870 RESID 120 (S): CA 54.569 54.569 57.238 -2.669 RESID 120 (S): CB 61.278 61.278 65.506 -4.228 RESID 120 (S): H 8.171 8.171 8.500 -0.329 RESID 121 (E): N 124.493 124.493 122.006 2.487 RESID 121 (E): HA 4.033 4.033 4.067 -0.034 RESID 121 (E): C 171.865 171.865 176.658 -4.793 RESID 121 (E): CA 55.546 55.546 59.410 -3.864 RESID 121 (E): CB 26.688 26.688 29.616 -2.928 RESID 121 (E): H 8.474 8.474 8.512 -0.038 RESID 122 (D): N 114.875 114.875 116.235 -1.360 RESID 122 (D): HA 4.643 4.643 4.579 0.064 RESID 122 (D): C 172.956 172.956 176.232 -3.276 RESID 122 (D): CA 51.240 51.240 53.006 -1.766 RESID 122 (D): CB 38.661 38.661 40.215 -1.554 RESID 122 (D): H 7.755 7.755 8.316 -0.561 RESID 123 (M): N 122.256 122.256 121.319 0.937 RESID 123 (M): HA 3.990 3.990 4.354 -0.364 RESID 123 (M): C 172.097 172.097 174.888 -2.791 RESID 123 (M): CA 53.909 53.909 56.265 -2.356 RESID 123 (M): CB 31.724 31.724 33.941 -2.217 RESID 123 (M): H 7.401 7.401 7.332 0.069 RESID 124 (A): N 127.989 127.989 127.328 0.661 RESID 124 (A): HA 4.185 4.185 4.508 -0.323 RESID 124 (A): C 177.582 177.582 177.811 -0.229 RESID 124 (A): CA 49.111 49.111 51.120 -2.009 RESID 124 (A): CB 16.897 16.897 20.464 -3.567 RESID 124 (A): H 8.852 8.852 8.612 0.240 RESID 125 (L): N 124.744 124.744 121.824 2.920 RESID 125 (L): HA 3.810 3.810 4.081 -0.271 RESID 125 (L): C 175.807 175.807 178.349 -2.542 RESID 125 (L): CA 55.705 55.705 58.506 -2.801 RESID 125 (L): CB 37.002 37.002 41.454 -4.452 RESID 125 (L): H 8.624 8.624 8.649 -0.025 RESID 126 (T): N 107.639 107.639 110.317 -2.678 RESID 126 (T): HA 3.747 3.747 4.077 -0.330 RESID 126 (T): C 174.479 174.479 176.353 -1.874 RESID 126 (T): CA 62.482 62.482 65.662 -3.180 RESID 126 (T): CB 65.431 65.431 67.781 -2.350 RESID 126 (T): H 7.704 7.704 8.425 -0.721 RESID 127 (D): N 121.897 121.897 122.562 -0.665 RESID 127 (D): HA 4.600 4.600 4.577 0.023 RESID 127 (D): C 175.970 175.970 177.961 -1.991 RESID 127 (D): CA 54.281 54.281 56.916 -2.635 RESID 127 (D): CB 37.779 37.779 40.541 -2.762 RESID 127 (D): H 7.020 7.020 7.393 -0.373 RESID 128 (L): N 125.095 125.095 122.683 2.412 RESID 128 (L): HA 4.093 4.093 4.023 0.070 RESID 128 (L): C 175.625 175.625 178.041 -2.416 RESID 128 (L): CA 55.275 55.275 57.725 -2.450 RESID 128 (L): CB 37.801 37.801 41.751 -3.950 RESID 128 (L): H 7.775 7.775 8.129 -0.354 RESID 129 (I): N 119.087 119.087 118.299 0.788 RESID 129 (I): HA 3.171 3.171 3.403 -0.232 RESID 129 (I): C 174.699 174.699 177.547 -2.848 RESID 129 (I): CA 61.600 61.600 65.118 -3.518 RESID 129 (I): CB 33.160 33.160 37.183 -4.023 RESID 129 (I): H 8.506 8.506 8.013 0.493 RESID 130 (A): N 121.150 121.150 123.055 -1.905 RESID 130 (A): HA 4.229 4.229 4.181 0.048 RESID 130 (A): C 178.076 178.076 179.378 -1.302 RESID 130 (A): CA 52.675 52.675 55.174 -2.499 RESID 130 (A): CB 15.091 15.091 18.378 -3.287 RESID 130 (A): H 7.414 7.414 7.875 -0.461 RESID 131 (L): N 122.122 122.122 119.868 2.254 RESID 131 (L): HA 4.133 4.133 4.111 0.022 RESID 131 (L): C 175.953 175.953 178.416 -2.463 RESID 131 (L): CA 55.738 55.738 57.480 -1.742 RESID 131 (L): CB 39.175 39.175 41.923 -2.748 RESID 131 (L): H 7.411 7.411 7.806 -0.395 RESID 132 (L): N 118.373 118.373 118.710 -0.337 RESID 132 (L): HA 3.720 3.720 3.918 -0.198 RESID 132 (L): C 178.439 178.439 179.618 -1.179 RESID 132 (L): CA 54.750 54.750 57.563 -2.813 RESID 132 (L): CB 37.945 37.945 40.930 -2.985 RESID 132 (L): H 8.393 8.393 8.165 0.228 RESID 133 (Q): N 121.342 121.342 119.065 2.277 RESID 133 (Q): HA 4.671 4.671 4.447 0.224 RESID 133 (Q): C 174.767 174.767 178.567 -3.800 RESID 133 (Q): CA 55.942 55.942 58.937 -2.995 RESID 133 (Q): CB 26.894 26.894 28.754 -1.860 RESID 133 (Q): H 8.879 8.879 8.392 0.487 RESID 134 (A): N 121.096 121.096 120.918 0.178 RESID 134 (A): HA 4.157 4.157 4.172 -0.015 RESID 134 (A): C 177.346 177.346 178.862 -1.516 RESID 134 (A): CA 52.093 52.093 54.239 -2.146 RESID 134 (A): CB 16.159 16.159 18.767 -2.608 RESID 134 (A): H 7.446 7.446 7.510 -0.064 RESID 135 (D): N 114.176 114.176 119.081 -4.905 RESID 135 (D): HA 4.781 4.781 4.651 0.130 RESID 135 (D): C 175.627 175.627 177.945 -2.318 RESID 135 (D): CA 53.144 53.144 55.908 -2.764 RESID 135 (D): CB 40.130 40.130 41.772 -1.642 RESID 135 (D): H 8.422 8.422 8.605 -0.183 RESID 136 (C): N 114.632 114.632 117.636 -3.004 RESID 136 (C): HA 4.115 4.115 4.469 -0.354 RESID 136 (C): C 171.829 171.829 175.979 -4.150 RESID 136 (C): CA 54.206 54.206 59.174 -4.968 RESID 136 (C): CB 26.851 26.851 29.357 -2.506 RESID 136 (C): H 7.675 7.675 7.705 -0.030 RESID 137 (G): N 106.852 106.852 107.241 -0.389 RESID 137 (G): C 171.901 171.901 174.140 -2.239 RESID 137 (G): CA 43.718 43.718 45.358 -1.640 RESID 137 (G): H 7.829 7.829 7.633 0.196 RESID 138 (F): N 120.603 120.603 121.091 -0.488 RESID 138 (F): HA 4.484 4.484 4.168 0.316 RESID 138 (F): C 171.363 171.363 174.255 -2.892 RESID 138 (F): CA 55.646 55.646 59.381 -3.735 RESID 138 (F): CB 38.335 38.335 40.361 -2.026 RESID 138 (F): H 7.339 7.339 7.762 -0.423 RESID 139 (D): N 133.493 133.493 125.858 7.635 RESID 139 (D): HA 4.649 4.649 4.938 -0.289 RESID 139 (D): C 173.524 173.524 175.375 -1.851 RESID 139 (D): CA 49.009 49.009 52.103 -3.094 RESID 139 (D): CB 39.445 39.445 42.895 -3.450 RESID 139 (D): H 10.624 10.624 7.572 3.052 RESID 140 (K): N 124.540 124.540 124.777 -0.237 RESID 140 (K): HA 3.972 3.972 4.259 -0.287 RESID 140 (K): C 174.182 174.182 177.339 -3.157 RESID 140 (K): CA 55.738 55.738 58.716 -2.978 RESID 140 (K): CB 29.829 29.829 31.880 -2.050 RESID 140 (K): H 8.858 8.858 8.734 0.124 RESID 141 (T): N 109.766 109.766 109.170 0.596 RESID 141 (T): HA 4.200 4.200 4.293 -0.093 RESID 141 (T): C 172.694 172.694 175.615 -2.921 RESID 141 (T): CA 60.690 60.690 64.198 -3.508 RESID 141 (T): CB 66.700 66.700 69.169 -2.469 RESID 141 (T): H 8.477 8.477 8.118 0.359 RESID 142 (K): N 118.834 118.834 118.269 0.565 RESID 142 (K): HA 4.293 4.293 4.244 0.049 RESID 142 (K): C 173.009 173.009 175.106 -2.097 RESID 142 (K): CA 53.557 53.557 57.002 -3.445 RESID 142 (K): CB 33.173 33.173 34.097 -0.924 RESID 142 (K): H 7.078 7.078 7.436 -0.358 RESID 143 (H): N 121.743 121.743 116.667 5.076 RESID 143 (H): HA 5.411 5.411 5.105 0.306 RESID 143 (H): C 170.614 170.614 172.976 -2.362 RESID 143 (H): CA 51.177 51.177 55.356 -4.179 RESID 143 (H): CB 33.980 33.980 33.690 0.290 RESID 143 (H): H 8.044 8.044 8.056 -0.012 RESID 144 (D): N 118.538 118.538 119.816 -1.278 RESID 144 (D): HA 5.194 5.194 5.392 -0.198 RESID 144 (D): C 171.326 171.326 174.491 -3.165 RESID 144 (D): CA 50.729 50.729 53.243 -2.514 RESID 144 (D): CB 44.169 44.169 44.993 -0.824 RESID 144 (D): H 9.037 9.037 9.137 -0.100 RESID 145 (L): N 123.222 123.222 125.027 -1.805 RESID 145 (L): HA 5.195 5.195 4.982 0.213 RESID 145 (L): C 172.097 172.097 174.859 -2.762 RESID 145 (L): CA 50.489 50.489 54.442 -3.953 RESID 145 (L): CB 42.073 42.073 43.768 -1.695 RESID 145 (L): H 9.211 9.211 9.014 0.197 RESID 146 (Y): N 124.523 124.523 125.428 -0.905 RESID 146 (Y): HA 5.125 5.125 5.597 -0.472 RESID 146 (Y): C 172.960 172.960 174.696 -1.736 RESID 146 (Y): CA 54.224 54.224 56.382 -2.158 RESID 146 (Y): CB 39.521 39.521 42.398 -2.877 RESID 146 (Y): H 9.729 9.729 9.334 0.395 RESID 147 (Y): N 120.278 120.278 122.653 -2.375 RESID 147 (Y): HA 4.981 4.981 4.924 0.057 RESID 147 (Y): C 172.603 172.603 174.908 -2.305 RESID 147 (Y): CA 53.023 53.023 56.582 -3.559 RESID 147 (Y): CB 37.861 37.861 42.453 -4.593 RESID 147 (Y): H 8.847 8.847 9.263 -0.416 RESID 148 (N): N 127.571 127.571 128.196 -0.625 RESID 148 (N): HA 3.931 3.931 4.062 -0.131 RESID 148 (N): C 171.666 171.666 174.665 -2.999 RESID 148 (N): CA 52.146 52.146 53.655 -1.509 RESID 148 (N): CB 33.744 33.744 37.768 -4.024 RESID 148 (N): H 9.240 9.240 9.013 0.227 RESID 149 (M): N 114.800 114.800 110.003 4.797 RESID 149 (M): HA 4.332 4.332 4.243 0.089 RESID 149 (M): C 172.569 172.569 174.965 -2.396 RESID 149 (M): CA 53.375 53.375 57.025 -3.650 RESID 149 (M): CB 29.579 29.579 31.120 -1.541 RESID 149 (M): H 8.435 8.435 8.268 0.167 RESID 150 (D): N 120.771 120.771 119.779 0.992 RESID 150 (D): HA 4.901 4.901 5.052 -0.151 RESID 150 (D): C 171.523 171.523 174.233 -2.710 RESID 150 (D): CA 50.774 50.774 52.636 -1.863 RESID 150 (D): CB 40.618 40.618 44.456 -3.838 RESID 150 (D): H 8.049 8.049 7.831 0.218 RESID 151 (I): N 122.426 122.426 120.541 1.885 RESID 151 (I): HA 3.432 3.432 3.335 0.097 RESID 151 (I): C 173.911 173.911 175.748 -1.837 RESID 151 (I): CA 58.923 58.923 61.499 -2.576 RESID 151 (I): CB 36.323 36.323 38.022 -1.698 RESID 151 (I): H 8.167 8.167 8.128 0.039 RESID 152 (L): N 130.060 130.060 128.780 1.280 RESID 152 (L): HA 4.347 4.347 4.494 -0.147 RESID 152 (L): C 171.941 171.941 175.806 -3.865 RESID 152 (L): CA 50.434 50.434 53.398 -2.964 RESID 152 (L): CB 39.131 39.131 42.720 -3.589 RESID 152 (L): H 8.879 8.879 8.606 0.273 RESID 153 (D): N 123.724 123.724 123.161 0.563 RESID 153 (D): HA 4.401 4.401 4.562 -0.161 RESID 153 (D): C 173.776 173.776 177.515 -3.739 RESID 153 (D): CA 51.498 51.498 53.986 -2.488 RESID 153 (D): CB 39.232 39.232 41.854 -2.622 RESID 153 (D): H 8.263 8.263 8.636 -0.373 RESID 154 (S): N 118.520 118.520 122.788 -4.268 RESID 154 (S): HA 3.946 3.946 4.275 -0.329 RESID 154 (S): C 171.147 171.147 174.660 -3.513 RESID 154 (S): CA 57.414 57.414 60.287 -2.873 RESID 154 (S): CB 60.625 60.625 63.075 -2.450 RESID 154 (S): H 8.148 8.148 8.812 -0.664 RESID 155 (N): N 117.858 117.858 118.790 -0.932 RESID 155 (N): HA 4.669 4.669 4.768 -0.099 RESID 155 (N): C 173.214 173.214 175.158 -1.944 RESID 155 (N): CA 50.617 50.617 52.745 -2.128 RESID 155 (N): CB 36.386 36.386 39.548 -3.162 RESID 155 (N): H 8.447 8.447 8.253 0.194 RESID 156 (R): N 120.412 120.412 119.249 1.163 RESID 156 (R): HA 4.275 4.275 4.291 -0.016 RESID 156 (R): C 173.254 173.254 176.154 -2.900 RESID 156 (R): CA 54.165 54.165 56.796 -2.631 RESID 156 (R): CB 28.513 28.513 30.734 -2.221 RESID 156 (R): H 7.573 7.573 7.536 0.037 RESID 157 (T): N 111.331 111.331 111.779 -0.448 RESID 157 (T): HA 4.299 4.299 4.429 -0.130 RESID 157 (T): C 171.802 171.802 174.742 -2.940 RESID 157 (T): CA 58.545 58.545 61.203 -2.658 RESID 157 (T): CB 66.406 66.406 69.007 -2.600 RESID 157 (T): H 8.074 8.074 8.318 -0.244 RESID 158 (Q): N 121.132 121.132 120.672 0.460 RESID 158 (Q): HA 4.300 4.300 4.372 -0.072 RESID 158 (Q): C 171.791 171.791 175.233 -3.442 RESID 158 (Q): CA 54.040 54.040 56.195 -2.155 RESID 158 (Q): CB 28.518 28.518 29.584 -1.066 RESID 158 (Q): H 7.212 7.212 7.911 -0.699 RESID 159 (S): N 116.035 116.035 115.033 1.002 RESID 159 (S): HA 4.914 4.914 4.809 0.105 RESID 159 (S): C 172.686 172.686 176.006 -3.320 RESID 159 (S): CA 53.828 53.828 57.282 -3.454 RESID 159 (S): CB 63.291 63.291 64.601 -1.310 RESID 159 (S): H 8.675 8.675 8.360 0.315 RESID 160 (L): N 117.232 117.232 122.748 -5.516 RESID 160 (L): HA 3.750 3.750 3.903 -0.153 RESID 160 (L): C 176.536 176.536 178.481 -1.945 RESID 160 (L): CA 55.384 55.384 58.089 -2.705 RESID 160 (L): CB 36.695 36.695 41.079 -4.384 RESID 160 (L): H 8.165 8.165 8.375 -0.210 RESID 161 (K): N 117.371 117.371 119.620 -2.249 RESID 161 (K): HA 3.996 3.996 3.956 0.040 RESID 161 (K): C 177.885 177.885 178.541 -0.656 RESID 161 (K): CA 56.215 56.215 59.195 -2.980 RESID 161 (K): CB 30.046 30.046 32.180 -2.134 RESID 161 (K): H 8.279 8.279 8.211 0.068 RESID 162 (E): N 121.556 121.556 118.505 3.051 RESID 162 (E): HA 3.888 3.888 4.120 -0.232 RESID 162 (E): C 175.783 175.783 178.112 -2.329 RESID 162 (E): CA 56.189 56.189 58.360 -2.171 RESID 162 (E): CB 27.097 27.097 29.520 -2.423 RESID 162 (E): H 7.785 7.785 7.618 0.167 RESID 163 (L): N 118.309 118.309 118.421 -0.112 RESID 163 (L): HA 4.077 4.077 4.319 -0.242 RESID 163 (L): C 174.035 174.035 177.725 -3.690 RESID 163 (L): CA 52.855 52.855 55.295 -2.440 RESID 163 (L): CB 39.739 39.739 42.052 -2.313 RESID 163 (L): H 7.761 7.761 7.287 0.474 RESID 164 (G): N 105.113 105.113 105.929 -0.816 RESID 164 (G): C 171.419 171.419 174.381 -2.962 RESID 164 (G): CA 42.400 42.400 45.197 -2.797 RESID 164 (G): H 7.541 7.541 7.431 0.110 RESID 165 (L): N 119.694 119.694 120.959 -1.265 RESID 165 (L): HA 4.099 4.099 4.167 -0.068 RESID 165 (L): C 173.046 173.046 176.049 -3.003 RESID 165 (L): CA 53.143 53.143 55.318 -2.175 RESID 165 (L): CB 39.851 39.851 42.806 -2.955 RESID 165 (L): H 7.092 7.092 7.310 -0.218 RESID 166 (K): N 120.238 120.238 118.581 1.657 RESID 166 (K): HA 4.479 4.479 4.571 -0.092 RESID 166 (K): C 172.130 172.130 176.200 -4.070 RESID 166 (K): CA 51.673 51.673 55.137 -3.464 RESID 166 (K): CB 32.767 32.767 34.253 -1.486 RESID 166 (K): H 8.762 8.762 7.971 0.791 RESID 167 (T): N 112.584 112.584 113.534 -0.950 RESID 167 (T): HA 4.099 4.099 4.312 -0.213 RESID 167 (T): C 171.075 171.075 174.016 -2.941 RESID 167 (T): CA 61.596 61.596 64.181 -2.585 RESID 167 (T): CB 66.846 66.846 68.481 -1.635 RESID 167 (T): H 8.193 8.193 8.467 -0.274 RESID 168 (D): N 120.502 120.502 119.268 1.234 RESID 168 (D): HA 4.449 4.449 4.838 -0.389 RESID 168 (D): C 172.811 172.811 174.883 -2.072 RESID 168 (D): CA 53.643 53.643 52.939 0.704 RESID 168 (D): CB 36.760 36.760 41.265 -4.505 RESID 168 (D): H 8.875 8.875 8.171 0.704 RESID 169 (D): N 121.364 121.364 119.159 2.205 RESID 169 (D): HA 4.816 4.816 4.984 -0.168 RESID 169 (D): C 171.282 171.282 174.437 -3.155 RESID 169 (D): CA 52.436 52.436 53.005 -0.569 RESID 169 (D): CB 40.506 40.506 44.296 -3.790 RESID 169 (D): H 7.871 7.871 7.706 0.165 RESID 170 (L): N 121.018 121.018 121.900 -0.882 RESID 170 (L): HA 5.205 5.205 5.180 0.025 RESID 170 (L): C 173.496 173.496 174.759 -1.263 RESID 170 (L): CA 50.766 50.766 54.236 -3.470 RESID 170 (L): CB 42.906 42.906 45.518 -2.612 RESID 170 (L): H 8.097 8.097 8.289 -0.192 RESID 171 (L): N 124.862 124.862 124.278 0.584 RESID 171 (L): HA 5.173 5.173 4.965 0.208 RESID 171 (L): C 172.309 172.309 175.544 -3.235 RESID 171 (L): CA 50.683 50.683 52.964 -2.281 RESID 171 (L): CB 42.003 42.003 44.259 -2.256 RESID 171 (L): H 8.832 8.832 8.945 -0.113 RESID 172 (L): N 120.993 120.993 121.085 -0.092 RESID 172 (L): HA 5.442 5.442 5.331 0.111 RESID 172 (L): C 173.470 173.470 176.231 -2.761 RESID 172 (L): CA 50.643 50.643 53.482 -2.839 RESID 172 (L): CB 42.887 42.887 45.070 -2.183 RESID 172 (L): H 8.749 8.749 8.749 0.000 RESID 173 (I): N 122.853 122.853 119.531 3.322 RESID 173 (I): HA 4.767 4.767 4.972 -0.205 RESID 173 (I): C 172.167 172.167 174.592 -2.425 RESID 173 (I): CA 58.772 58.772 58.945 -0.173 RESID 173 (I): CB 37.255 37.255 38.760 -1.505 RESID 173 (I): H 8.995 8.995 8.571 0.424 RESID 174 (R): N 123.857 123.857 127.918 -4.061 RESID 174 (R): HA 4.677 4.677 4.802 -0.125 RESID 174 (R): C 172.976 172.976 174.601 -1.625 RESID 174 (R): CA 51.432 51.432 53.683 -2.251 RESID 174 (R): CB 32.071 32.071 34.116 -2.045 RESID 174 (R): H 8.719 8.719 9.052 -0.333 RESID 175 (G): N 107.316 107.316 110.515 -3.199 RESID 175 (G): C 171.907 171.907 173.323 -1.416 RESID 175 (G): CA 42.856 42.856 44.653 -1.797 RESID 175 (G): H 8.819 8.819 8.555 0.264 RESID 176 (K): N 123.236 123.236 123.149 0.087 RESID 176 (K): HA 4.186 4.186 4.711 -0.525 RESID 176 (K): C 174.264 174.264 175.098 -0.834 RESID 176 (K): CA 54.457 54.457 54.676 -0.219 RESID 176 (K): CB 30.881 30.881 35.685 -4.804 RESID 176 (K): H 7.892 7.892 8.383 -0.491 RESID 177 (I): N 123.107 123.107 119.418 3.689 RESID 177 (I): HA 4.125 4.125 4.167 -0.042 RESID 177 (I): C 173.624 173.624 176.465 -2.841 RESID 177 (I): CA 58.457 58.457 62.801 -4.344 RESID 177 (I): CB 35.974 35.974 38.480 -2.506 RESID 177 (I): H 8.336 8.336 8.846 -0.510 RESID 178 (S): N 119.794 119.794 111.367 8.427 RESID 178 (S): HA 4.412 4.412 4.432 -0.020 RESID 178 (S): C 171.390 171.390 174.050 -2.660 RESID 178 (S): CA 55.133 55.133 58.390 -3.257 RESID 178 (S): CB 61.209 61.209 64.258 -3.049 RESID 178 (S): H 8.321 8.321 8.255 0.066 RESID 179 (N): N 121.785 121.785 119.255 2.530 RESID 179 (N): HA 4.739 4.739 4.965 -0.226 RESID 179 (N): C 171.591 171.591 174.225 -2.634 RESID 179 (N): CA 50.627 50.627 52.546 -1.919 RESID 179 (N): CB 36.475 36.475 39.861 -3.386 RESID 179 (N): H 8.434 8.434 7.914 0.520 N HA C CA CB H RESID 97 (E): -1.469 -0.168 -1.558 -2.318 -2.792 -0.070 RESID 98 (G): 1.323 ----- -3.717 -2.884 ----- -0.107 RESID 99 (R): -0.775 -0.170 -1.622 -2.190 -1.137 -0.084 RESID 100 (H): 2.348 -0.108 -3.981 -2.422 -3.664 0.979 RESID 101 (M): -1.845 -0.259 -3.867 -2.261 -3.140 0.013 RESID 102 (D): 0.326 0.235 -2.116 -3.305 -2.616 0.035 RESID 103 (L): -3.785 0.358 -3.042 -3.062 -1.050 0.321 RESID 104 (T): -2.962 0.244 -4.052 -3.076 -2.179 0.024 RESID 105 (I): -0.845 0.305 -2.471 -3.180 -2.861 0.327 RESID 106 (S): 0.152 -0.022 -2.290 -3.483 -3.456 -0.105 RESID 107 (N): -1.986 0.118 -2.896 -2.675 -1.608 -0.320 RESID 108 (E): 1.070 -0.056 -2.193 -3.368 -1.458 0.717 RESID 109 (L): -0.845 0.017 -2.151 -2.834 -4.241 0.258 RESID 110 (T): -1.977 -0.041 -2.355 -3.723 -3.067 -0.510 RESID 111 (G): 0.249 ----- -2.881 -2.134 ----- -0.079 RESID 112 (E): -0.929 -0.436 -3.470 -1.844 -1.611 -0.380 RESID 113 (I): 0.261 -0.029 -3.822 -2.111 -1.131 -0.230 RESID 114 (Y): 1.209 0.063 -5.132 -3.898 -1.418 0.135 RESID 115 (G): 2.028 ----- -3.678 -3.172 ----- -0.231 RESID 116 (P): ----- 0.178 -2.351 -3.059 -0.483 ----- RESID 117 (I): 3.314 -0.184 -4.095 -2.606 -2.718 1.116 RESID 118 (E): -0.392 0.502 -1.818 -2.452 -0.550 -0.298 RESID 119 (V): 0.067 0.125 -2.616 -3.674 -2.954 0.398 RESID 120 (S): -1.002 -0.999 -2.870 -2.669 -4.228 -0.329 RESID 121 (E): 2.487 -0.034 -4.793 -3.864 -2.928 -0.038 RESID 122 (D): -1.360 0.064 -3.276 -1.766 -1.554 -0.561 RESID 123 (M): 0.937 -0.364 -2.791 -2.356 -2.217 0.069 RESID 124 (A): 0.661 -0.323 -0.229 -2.009 -3.567 0.240 RESID 125 (L): 2.920 -0.271 -2.542 -2.801 -4.452 -0.025 RESID 126 (T): -2.678 -0.330 -1.874 -3.180 -2.350 -0.721 RESID 127 (D): -0.665 0.023 -1.991 -2.635 -2.762 -0.373 RESID 128 (L): 2.412 0.070 -2.416 -2.450 -3.950 -0.354 RESID 129 (I): 0.788 -0.232 -2.848 -3.518 -4.023 0.493 RESID 130 (A): -1.905 0.048 -1.302 -2.499 -3.287 -0.461 RESID 131 (L): 2.254 0.022 -2.463 -1.742 -2.748 -0.395 RESID 132 (L): -0.337 -0.198 -1.179 -2.813 -2.985 0.228 RESID 133 (Q): 2.277 0.224 -3.800 -2.995 -1.860 0.487 RESID 134 (A): 0.178 -0.015 -1.516 -2.146 -2.608 -0.064 RESID 135 (D): -4.905 0.130 -2.318 -2.764 -1.642 -0.183 RESID 136 (C): -3.004 -0.354 -4.150 -4.968 -2.506 -0.030 RESID 137 (G): -0.389 ----- -2.239 -1.640 ----- 0.196 RESID 138 (F): -0.488 0.316 -2.892 -3.735 -2.026 -0.423 RESID 139 (D): 7.635 -0.289 -1.851 -3.094 -3.450 3.052 RESID 140 (K): -0.237 -0.287 -3.157 -2.978 -2.050 0.124 RESID 141 (T): 0.596 -0.093 -2.921 -3.508 -2.469 0.359 RESID 142 (K): 0.565 0.049 -2.097 -3.445 -0.924 -0.358 RESID 143 (H): 5.076 0.306 -2.362 -4.179 0.290 -0.012 RESID 144 (D): -1.278 -0.198 -3.165 -2.514 -0.824 -0.100 RESID 145 (L): -1.805 0.213 -2.762 -3.953 -1.695 0.197 RESID 146 (Y): -0.905 -0.472 -1.736 -2.158 -2.877 0.395 RESID 147 (Y): -2.375 0.057 -2.305 -3.559 -4.593 -0.416 RESID 148 (N): -0.625 -0.131 -2.999 -1.509 -4.024 0.227 RESID 149 (M): 4.797 0.089 -2.396 -3.650 -1.541 0.167 RESID 150 (D): 0.992 -0.151 -2.710 -1.863 -3.838 0.218 RESID 151 (I): 1.885 0.097 -1.837 -2.576 -1.698 0.039 RESID 152 (L): 1.280 -0.147 -3.865 -2.964 -3.589 0.273 RESID 153 (D): 0.563 -0.161 -3.739 -2.488 -2.622 -0.373 RESID 154 (S): -4.268 -0.329 -3.513 -2.873 -2.450 -0.664 RESID 155 (N): -0.932 -0.099 -1.944 -2.128 -3.162 0.194 RESID 156 (R): 1.163 -0.016 -2.900 -2.631 -2.221 0.037 RESID 157 (T): -0.448 -0.130 -2.940 -2.658 -2.600 -0.244 RESID 158 (Q): 0.460 -0.072 -3.442 -2.155 -1.066 -0.699 RESID 159 (S): 1.002 0.105 -3.320 -3.454 -1.310 0.315 RESID 160 (L): -5.516 -0.153 -1.945 -2.705 -4.384 -0.210 RESID 161 (K): -2.249 0.040 -0.656 -2.980 -2.134 0.068 RESID 162 (E): 3.051 -0.232 -2.329 -2.171 -2.423 0.167 RESID 163 (L): -0.112 -0.242 -3.690 -2.440 -2.313 0.474 RESID 164 (G): -0.816 ----- -2.962 -2.797 ----- 0.110 RESID 165 (L): -1.265 -0.068 -3.003 -2.175 -2.955 -0.218 RESID 166 (K): 1.657 -0.092 -4.070 -3.464 -1.486 0.791 RESID 167 (T): -0.950 -0.213 -2.941 -2.585 -1.635 -0.274 RESID 168 (D): 1.234 -0.389 -2.072 0.704 -4.505 0.704 RESID 169 (D): 2.205 -0.168 -3.155 -0.569 -3.790 0.165 RESID 170 (L): -0.882 0.025 -1.263 -3.470 -2.612 -0.192 RESID 171 (L): 0.584 0.208 -3.235 -2.281 -2.256 -0.113 RESID 172 (L): -0.092 0.111 -2.761 -2.839 -2.183 0.000 RESID 173 (I): 3.322 -0.205 -2.425 -0.173 -1.505 0.424 RESID 174 (R): -4.061 -0.125 -1.625 -2.251 -2.045 -0.333 RESID 175 (G): -3.199 ----- -1.416 -1.797 ----- 0.264 RESID 176 (K): 0.087 -0.525 -0.834 -0.219 -4.804 -0.491 RESID 177 (I): 3.689 -0.042 -2.841 -4.344 -2.506 -0.510 RESID 178 (S): 8.427 -0.020 -2.660 -3.257 -3.049 0.066 RESID 179 (N): 2.530 -0.226 -2.634 -1.919 -3.386 0.520 DATA CS_STAT_INFO N RMS: 2.417 ppm Count: 83 Average Difference: -0.136 +/- 2.428 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 90 Average Difference: 0.068 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 2.834 ppm Count: 84 Average Difference: 2.685 +/- 0.912 ppm DATA CS_STAT_INFO CA RMS: 2.821 ppm Count: 84 Average Difference: 2.677 +/- 0.895 ppm DATA CS_STAT_INFO CB RMS: 2.734 ppm Count: 78 Average Difference: 2.513 +/- 1.084 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 83 Average Difference: -0.040 +/- 0.502 ppm