For BMRB entry 18179: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 52 (L): N 120.529 120.529 123.176 -2.647 RESID 52 (L): HA 4.317 4.317 4.555 -0.238 RESID 52 (L): CA 53.456 53.456 54.666 -1.210 RESID 52 (L): CB 42.494 42.494 41.858 0.636 RESID 52 (L): H 7.103 7.103 8.161 -1.058 RESID 53 (I): CB 36.458 36.458 38.253 -1.795 RESID 58 (Y): HA 4.359 4.359 4.091 0.268 RESID 58 (Y): C 176.387 176.387 177.058 -0.671 RESID 58 (Y): CA 59.597 59.597 60.217 -0.620 RESID 58 (Y): CB 38.572 38.572 37.528 1.044 RESID 59 (E): N 117.335 117.335 121.402 -4.067 RESID 59 (E): CA 60.871 60.871 59.493 1.378 RESID 59 (E): CB 28.494 28.494 28.468 0.026 RESID 59 (E): H 9.191 9.191 8.174 1.017 RESID 60 (A): N 120.861 120.861 120.669 0.192 RESID 60 (A): CA 54.555 54.555 54.655 -0.100 RESID 60 (A): CB 18.528 18.528 18.173 0.355 RESID 60 (A): H 7.688 7.688 7.406 0.282 RESID 61 (A): N 123.402 123.402 122.205 1.197 RESID 61 (A): HA 3.900 3.900 3.996 -0.096 RESID 61 (A): CA 55.346 55.346 54.925 0.421 RESID 61 (A): CB 19.104 19.104 18.288 0.816 RESID 61 (A): H 8.225 8.225 7.532 0.693 RESID 62 (L): N 118.742 118.742 120.098 -1.356 RESID 62 (L): HA 3.700 3.700 4.032 -0.332 RESID 62 (L): C 171.911 171.911 178.498 -6.587 RESID 62 (L): CA 57.654 57.654 58.301 -0.647 RESID 62 (L): CB 41.905 41.905 41.033 0.872 RESID 62 (L): H 8.336 8.336 8.615 -0.279 RESID 63 (Y): N 117.594 117.594 119.298 -1.704 RESID 63 (Y): HA 4.007 4.007 4.063 -0.056 RESID 63 (Y): C 179.075 179.075 177.704 1.371 RESID 63 (Y): CA 61.769 61.769 61.739 0.030 RESID 63 (Y): CB 38.071 38.071 38.333 -0.262 RESID 63 (Y): H 7.279 7.279 7.639 -0.360 RESID 64 (K): N 121.077 121.077 119.887 1.190 RESID 64 (K): HA 3.663 3.663 3.884 -0.221 RESID 64 (K): C 176.394 176.394 179.368 -2.974 RESID 64 (K): CA 59.230 59.230 59.128 0.102 RESID 64 (K): CB 32.573 32.573 31.816 0.757 RESID 64 (K): H 8.472 8.472 8.231 0.241 RESID 65 (S): N 117.933 117.933 115.845 2.088 RESID 65 (S): HA 4.160 4.160 4.312 -0.152 RESID 65 (S): C 176.518 176.518 175.658 0.860 RESID 65 (S): CA 61.706 61.706 61.164 0.542 RESID 65 (S): CB 64.022 64.022 63.243 0.779 RESID 65 (S): H 8.500 8.500 8.208 0.292 RESID 66 (K): N 117.248 117.248 121.211 -3.963 RESID 66 (K): HA 4.301 4.301 4.078 0.223 RESID 66 (K): C 179.721 179.721 177.634 2.087 RESID 66 (K): CA 59.165 59.165 58.938 0.227 RESID 66 (K): CB 32.372 32.372 32.152 0.220 RESID 66 (K): H 8.020 8.020 7.635 0.385 RESID 67 (T): N 109.772 109.772 113.447 -3.675 RESID 67 (T): HA 3.883 3.883 4.167 -0.284 RESID 67 (T): C 176.237 176.237 175.087 1.150 RESID 67 (T): CA 64.813 64.813 64.517 0.296 RESID 67 (T): CB 69.445 69.445 69.045 0.400 RESID 67 (T): H 7.844 7.844 7.497 0.347 RESID 68 (S): N 115.610 115.610 115.410 0.200 RESID 68 (S): HA 4.369 4.369 4.497 -0.128 RESID 68 (S): C 174.628 174.628 175.016 -0.388 RESID 68 (S): CA 59.242 59.242 58.055 1.187 RESID 68 (S): CB 65.166 65.166 64.528 0.638 RESID 68 (S): H 8.047 8.047 7.323 0.724 RESID 69 (N): N 110.215 110.215 118.847 -8.632 RESID 69 (N): HA 4.181 4.181 4.437 -0.256 RESID 69 (N): C 173.253 173.253 173.827 -0.574 RESID 69 (N): CA 54.302 54.302 54.511 -0.209 RESID 69 (N): CB 38.506 38.506 37.269 1.237 RESID 69 (N): H 8.061 8.061 8.424 -0.363 RESID 70 (K): N 117.312 117.312 119.752 -2.440 RESID 70 (K): HA 4.676 4.676 4.804 -0.128 RESID 70 (K): CA 53.385 53.385 53.004 0.381 RESID 70 (K): CB 34.049 34.049 34.189 -0.140 RESID 70 (K): H 7.589 7.589 7.686 -0.097 RESID 71 (P): HA 4.371 4.371 4.362 0.009 RESID 71 (P): C 172.189 172.189 176.004 -3.815 RESID 71 (P): CA 62.356 62.356 63.602 -1.246 RESID 71 (P): CB 31.785 31.785 32.071 -0.286 RESID 72 (L): N 122.894 122.894 125.878 -2.984 RESID 72 (L): HA 5.392 5.392 4.670 0.722 RESID 72 (L): C 174.422 174.422 176.213 -1.791 RESID 72 (L): CA 52.656 52.656 54.085 -1.429 RESID 72 (L): CB 45.220 45.220 42.509 2.711 RESID 72 (L): H 8.936 8.936 8.204 0.732 RESID 73 (M): N 128.922 128.922 123.309 5.613 RESID 73 (M): C 172.488 172.488 175.288 -2.800 RESID 73 (M): CA 54.806 54.806 55.282 -0.476 RESID 73 (M): CB 35.127 35.127 32.026 3.100 RESID 73 (M): H 8.965 8.965 8.764 0.201 RESID 74 (I): N 124.016 124.016 126.622 -2.606 RESID 74 (I): HA 4.819 4.819 4.163 0.656 RESID 74 (I): C 175.018 175.018 174.498 0.520 RESID 74 (I): CA 59.688 59.688 61.044 -1.355 RESID 74 (I): CB 40.407 40.407 38.703 1.704 RESID 74 (I): H 8.727 8.727 9.091 -0.364 RESID 75 (I): N 126.837 126.837 128.397 -1.560 RESID 75 (I): HA 4.038 4.038 5.247 -1.209 RESID 75 (I): C 175.282 175.282 174.251 1.031 RESID 75 (I): CA 60.408 60.408 59.648 0.760 RESID 75 (I): CB 40.028 40.028 40.275 -0.247 RESID 75 (I): H 8.587 8.587 8.540 0.047 RESID 76 (H): N 128.633 128.633 126.915 1.718 RESID 76 (H): CA 56.453 56.453 53.057 3.396 RESID 76 (H): CB 29.368 29.368 33.509 -4.141 RESID 76 (H): H 9.145 9.145 8.053 1.092 RESID 77 (H): HA 4.822 4.822 5.226 -0.404 RESID 77 (H): C 170.942 170.942 174.069 -3.127 RESID 77 (H): CA 54.441 54.441 54.319 0.122 RESID 77 (H): CB 34.768 34.768 32.781 1.987 RESID 78 (L): N 114.526 114.526 118.057 -3.531 RESID 78 (L): HA 4.540 4.540 4.694 -0.154 RESID 78 (L): C 177.855 177.855 175.914 1.941 RESID 78 (L): CA 54.020 54.020 53.213 0.807 RESID 78 (L): CB 46.643 46.643 46.439 0.204 RESID 78 (L): H 7.077 7.077 8.059 -0.982 RESID 79 (D): N 123.675 123.675 121.580 2.095 RESID 79 (D): HA 4.452 4.452 4.648 -0.196 RESID 79 (D): C 177.872 177.872 177.317 0.555 RESID 79 (D): CA 57.458 57.458 55.917 1.541 RESID 79 (D): CB 40.739 40.739 41.165 -0.426 RESID 79 (D): H 8.783 8.783 9.003 -0.220 RESID 80 (E): N 115.578 115.578 119.704 -4.126 RESID 80 (E): HA 4.156 4.156 4.416 -0.260 RESID 80 (E): C 175.108 175.108 175.561 -0.453 RESID 80 (E): CA 56.661 56.661 55.791 0.870 RESID 80 (E): CB 28.604 28.604 28.376 0.228 RESID 80 (E): H 9.146 9.146 8.695 0.451 RESID 81 (C): N 125.642 125.642 115.233 10.409 RESID 81 (C): HA 4.814 4.814 4.736 0.078 RESID 81 (C): C 175.453 175.453 172.244 3.209 RESID 81 (C): CA 56.298 56.298 54.809 1.489 RESID 81 (C): CB 30.378 30.378 27.804 2.574 RESID 81 (C): H 7.146 7.146 7.553 -0.407 RESID 82 (P): HA 4.311 4.311 4.217 0.094 RESID 82 (P): CA 64.536 64.536 63.422 1.114 RESID 82 (P): CB 32.069 32.069 31.531 0.538 RESID 83 (H): N 124.416 124.416 122.662 1.754 RESID 83 (H): HA 4.511 4.511 4.244 0.267 RESID 83 (H): C 178.820 178.820 177.375 1.445 RESID 83 (H): CA 59.042 59.042 56.615 2.426 RESID 83 (H): CB 28.921 28.921 30.624 -1.703 RESID 83 (H): H 8.936 8.936 8.519 0.417 RESID 84 (S): N 129.973 129.973 119.168 10.805 RESID 84 (S): HA 4.152 4.152 3.681 0.471 RESID 84 (S): C 175.397 175.397 175.766 -0.369 RESID 84 (S): CA 63.873 63.873 62.171 1.702 RESID 84 (S): CB 65.516 65.516 62.910 2.606 RESID 84 (S): H 11.408 11.408 8.867 2.541 RESID 85 (Q): N 118.214 118.214 119.801 -1.587 RESID 85 (Q): HA 3.701 3.701 4.051 -0.350 RESID 85 (Q): C 178.213 178.213 177.891 0.322 RESID 85 (Q): CA 58.201 58.201 58.315 -0.114 RESID 85 (Q): CB 27.294 27.294 28.113 -0.819 RESID 85 (Q): H 8.192 8.192 8.180 0.012 RESID 86 (A): N 121.790 121.790 122.831 -1.041 RESID 86 (A): HA 4.099 4.099 4.087 0.012 RESID 86 (A): C 180.512 180.512 179.270 1.242 RESID 86 (A): CA 54.742 54.742 54.659 0.083 RESID 86 (A): CB 18.559 18.559 18.290 0.269 RESID 86 (A): H 7.748 7.748 8.432 -0.684 RESID 87 (L): N 118.528 118.528 119.151 -0.623 RESID 87 (L): HA 4.076 4.076 4.048 0.028 RESID 87 (L): CA 57.266 57.266 56.025 1.241 RESID 87 (L): CB 41.947 41.947 41.570 0.377 RESID 87 (L): H 7.918 7.918 7.464 0.454 RESID 88 (K): N 120.398 120.398 119.795 0.603 RESID 88 (K): H 7.932 7.932 8.263 -0.331 RESID 89 (K): N 115.219 115.219 119.688 -4.469 RESID 89 (K): HA 3.790 3.790 4.004 -0.214 RESID 89 (K): C 178.614 178.614 178.772 -0.158 RESID 89 (K): CA 59.308 59.308 59.820 -0.512 RESID 89 (K): CB 32.530 32.530 32.084 0.446 RESID 89 (K): H 6.889 6.889 7.475 -0.586 RESID 90 (V): N 110.991 110.991 118.623 -7.632 RESID 90 (V): HA 4.049 4.049 3.641 0.408 RESID 90 (V): C 178.054 178.054 178.667 -0.613 RESID 90 (V): CA 64.467 64.467 65.769 -1.302 RESID 90 (V): CB 31.625 31.625 31.563 0.062 RESID 90 (V): H 6.748 6.748 7.188 -0.440 RESID 91 (F): N 124.010 124.010 119.103 4.907 RESID 91 (F): HA 3.829 3.829 4.288 -0.459 RESID 91 (F): C 177.496 177.496 177.425 0.071 RESID 91 (F): CA 61.854 61.854 59.087 2.767 RESID 91 (F): CB 41.828 41.828 37.718 4.110 RESID 91 (F): H 8.722 8.722 7.328 1.394 RESID 92 (A): N 118.444 118.444 118.778 -0.334 RESID 92 (A): HA 4.185 4.185 4.175 0.010 RESID 92 (A): C 180.660 180.660 178.872 1.788 RESID 92 (A): CA 54.288 54.288 54.041 0.246 RESID 92 (A): CB 18.487 18.487 18.748 -0.261 RESID 92 (A): H 8.695 8.695 8.347 0.348 RESID 93 (E): N 112.263 112.263 117.469 -5.206 RESID 93 (E): HA 4.156 4.156 4.210 -0.054 RESID 93 (E): C 175.641 175.641 176.713 -1.072 RESID 93 (E): CA 55.883 55.883 57.707 -1.824 RESID 93 (E): CB 30.495 30.495 30.364 0.131 RESID 93 (E): H 7.108 7.108 8.038 -0.930 RESID 94 (N): N 120.422 120.422 119.115 1.307 RESID 94 (N): HA 4.590 4.590 4.959 -0.369 RESID 94 (N): C 174.151 174.151 175.565 -1.414 RESID 94 (N): CA 54.056 54.056 52.714 1.342 RESID 94 (N): CB 38.723 38.723 39.378 -0.655 RESID 94 (N): H 7.269 7.269 7.711 -0.442 RESID 95 (K): N 127.497 127.497 125.792 1.705 RESID 95 (K): HA 3.770 3.770 3.966 -0.196 RESID 95 (K): C 178.959 178.959 178.236 0.723 RESID 95 (K): CA 59.337 59.337 60.684 -1.347 RESID 95 (K): CB 32.170 32.170 32.213 -0.043 RESID 95 (K): H 8.672 8.672 8.942 -0.270 RESID 96 (E): N 119.409 119.409 119.088 0.321 RESID 96 (E): HA 3.984 3.984 4.113 -0.129 RESID 96 (E): C 179.574 179.574 178.966 0.608 RESID 96 (E): CA 59.955 59.955 59.388 0.567 RESID 96 (E): CB 29.246 29.246 29.285 -0.039 RESID 96 (E): H 7.988 7.988 8.773 -0.785 RESID 97 (I): N 122.621 122.621 120.180 2.441 RESID 97 (I): HA 3.224 3.224 3.818 -0.594 RESID 97 (I): C 177.158 177.158 178.011 -0.853 RESID 97 (I): CA 65.787 65.787 64.866 0.921 RESID 97 (I): CB 37.710 37.710 37.805 -0.095 RESID 97 (I): H 8.484 8.484 7.405 1.079 RESID 98 (Q): N 115.619 115.619 120.048 -4.429 RESID 98 (Q): HA 3.481 3.481 3.939 -0.458 RESID 98 (Q): C 178.097 178.097 178.410 -0.313 RESID 98 (Q): CA 58.601 58.601 59.206 -0.605 RESID 98 (Q): CB 28.834 28.834 28.465 0.368 RESID 98 (Q): H 8.046 8.046 8.471 -0.425 RESID 99 (K): N 116.464 116.464 118.962 -2.498 RESID 99 (K): HA 4.125 4.125 4.023 0.102 RESID 99 (K): C 179.740 179.740 179.219 0.521 RESID 99 (K): CA 57.955 57.955 57.974 -0.019 RESID 99 (K): CB 32.054 32.054 31.930 0.124 RESID 99 (K): H 7.578 7.578 8.146 -0.568 RESID 100 (L): N 122.576 122.576 120.468 2.108 RESID 100 (L): HA 4.128 4.128 4.049 0.079 RESID 100 (L): C 178.481 178.481 178.277 0.204 RESID 100 (L): CA 57.044 57.044 57.590 -0.546 RESID 100 (L): CB 41.883 41.883 41.622 0.261 RESID 100 (L): H 7.916 7.916 8.019 -0.103 RESID 101 (A): N 119.534 119.534 119.426 0.108 RESID 101 (A): HA 3.810 3.810 2.583 1.227 RESID 101 (A): C 177.520 177.520 178.124 -0.604 RESID 101 (A): CA 54.772 54.772 53.913 0.859 RESID 101 (A): CB 17.737 17.737 18.076 -0.339 RESID 101 (A): H 8.511 8.511 7.760 0.751 RESID 102 (E): N 113.081 113.081 115.818 -2.737 RESID 102 (E): HA 4.113 4.113 3.956 0.157 RESID 102 (E): C 178.295 178.295 177.512 0.783 RESID 102 (E): CA 58.285 58.285 58.192 0.093 RESID 102 (E): CB 29.952 29.952 29.392 0.560 RESID 102 (E): H 7.039 7.039 7.450 -0.411 RESID 103 (Q): N 116.244 116.244 117.384 -1.140 RESID 103 (Q): HA 4.107 4.107 4.202 -0.095 RESID 103 (Q): C 173.173 173.173 176.431 -3.258 RESID 103 (Q): CA 56.094 56.094 57.104 -1.010 RESID 103 (Q): CB 28.703 28.703 30.066 -1.363 RESID 103 (Q): H 8.167 8.167 7.358 0.809 RESID 104 (F): N 116.822 116.822 114.266 2.556 RESID 104 (F): HA 4.645 4.645 4.814 -0.169 RESID 104 (F): C 177.346 177.346 174.797 2.549 RESID 104 (F): CA 57.254 57.254 55.480 1.774 RESID 104 (F): CB 40.897 40.897 40.641 0.256 RESID 104 (F): H 7.633 7.633 7.108 0.525 RESID 105 (V): N 120.799 120.799 120.317 0.482 RESID 105 (V): HA 3.867 3.867 4.191 -0.324 RESID 105 (V): C 174.191 174.191 175.226 -1.035 RESID 105 (V): CA 63.450 63.450 62.019 1.431 RESID 105 (V): CB 31.566 31.566 32.023 -0.457 RESID 105 (V): H 8.943 8.943 8.730 0.213 RESID 106 (L): N 129.105 129.105 127.321 1.784 RESID 106 (L): HA 4.850 4.850 4.763 0.087 RESID 106 (L): CA 53.854 53.854 54.031 -0.177 RESID 106 (L): CB 44.478 44.478 44.636 -0.158 RESID 106 (L): H 8.432 8.432 8.373 0.059 RESID 107 (L): N 123.682 123.682 129.307 -5.625 RESID 107 (L): H 8.298 8.298 8.352 -0.054 RESID 108 (N): N 125.520 125.520 121.887 3.633 RESID 108 (N): CA 51.631 51.631 53.325 -1.694 RESID 108 (N): CB 41.484 41.484 38.699 2.785 RESID 108 (N): H 9.761 9.761 8.131 1.630 RESID 109 (L): N 122.070 122.070 126.155 -4.085 RESID 109 (L): H 8.563 8.563 7.953 0.610 RESID 110 (V): HA 5.100 5.100 4.068 1.032 RESID 110 (V): CA 59.157 59.157 63.130 -3.973 RESID 111 (Y): N 120.641 120.641 120.328 0.313 RESID 111 (Y): HA 4.569 4.569 4.537 0.032 RESID 111 (Y): C 175.393 175.393 175.732 -0.339 RESID 111 (Y): CA 57.736 57.736 58.123 -0.387 RESID 111 (Y): CB 39.426 39.426 38.619 0.807 RESID 111 (Y): H 8.255 8.255 7.713 0.542 RESID 114 (T): HA 4.180 4.180 4.107 0.073 RESID 114 (T): CA 61.295 61.295 63.149 -1.854 RESID 114 (T): CB 68.683 68.683 69.191 -0.508 RESID 115 (D): N 121.026 121.026 127.933 -6.907 RESID 115 (D): C 177.959 177.959 176.710 1.249 RESID 115 (D): CA 53.276 53.276 55.055 -1.779 RESID 115 (D): H 7.746 7.746 9.070 -1.324 RESID 116 (K): N 129.056 129.056 122.124 6.932 RESID 116 (K): HA 3.828 3.828 4.342 -0.514 RESID 116 (K): C 179.118 179.118 176.612 2.506 RESID 116 (K): CA 57.957 57.957 57.715 0.242 RESID 116 (K): CB 31.273 31.273 32.069 -0.796 RESID 116 (K): H 8.873 8.873 7.929 0.944 RESID 117 (H): N 116.887 116.887 112.967 3.920 RESID 117 (H): HA 4.290 4.290 4.488 -0.198 RESID 117 (H): C 175.622 175.622 175.388 0.234 RESID 117 (H): CA 57.865 57.865 57.461 0.404 RESID 117 (H): CB 27.704 27.704 29.091 -1.387 RESID 117 (H): H 8.707 8.707 8.344 0.363 RESID 118 (L): N 113.733 113.733 118.895 -5.162 RESID 118 (L): HA 4.290 4.290 4.346 -0.056 RESID 118 (L): C 175.949 175.949 176.324 -0.375 RESID 118 (L): CA 53.982 53.982 54.650 -0.668 RESID 118 (L): CB 41.734 41.734 43.828 -2.094 RESID 118 (L): H 7.332 7.332 7.239 0.093 RESID 119 (S): N 111.979 111.979 113.705 -1.726 RESID 119 (S): HA 4.632 4.632 4.850 -0.218 RESID 119 (S): C 173.830 173.830 172.945 0.885 RESID 119 (S): CA 55.581 55.581 55.782 -0.201 RESID 119 (S): CB 62.367 62.367 63.832 -1.465 RESID 119 (S): H 7.268 7.268 7.558 -0.290 RESID 120 (P): HA 4.384 4.384 4.337 0.047 RESID 120 (P): C 177.881 177.881 175.974 1.907 RESID 120 (P): CA 65.292 65.292 64.766 0.526 RESID 120 (P): CB 31.942 31.942 31.818 0.124 RESID 121 (D): N 117.614 117.614 114.066 3.548 RESID 121 (D): HA 4.960 4.960 4.603 0.357 RESID 121 (D): C 174.734 174.734 176.554 -1.820 RESID 121 (D): CA 51.999 51.999 53.152 -1.153 RESID 121 (D): CB 40.327 40.327 40.660 -0.333 RESID 121 (D): H 8.882 8.882 8.053 0.829 RESID 122 (G): N 106.815 106.815 107.725 -0.910 RESID 122 (G): C 173.401 173.401 174.221 -0.820 RESID 122 (G): CA 43.814 43.814 44.619 -0.805 RESID 122 (G): H 6.973 6.973 7.581 -0.608 RESID 123 (Q): N 118.319 118.319 116.471 1.848 RESID 123 (Q): HA 3.984 3.984 4.086 -0.102 RESID 123 (Q): C 174.141 174.141 174.153 -0.012 RESID 123 (Q): CA 54.717 54.717 55.310 -0.593 RESID 123 (Q): CB 27.267 27.267 27.860 -0.593 RESID 123 (Q): H 8.224 8.224 7.799 0.425 RESID 124 (Y): N 117.220 117.220 117.792 -0.572 RESID 124 (Y): HA 4.596 4.596 4.673 -0.077 RESID 124 (Y): C 173.402 173.402 175.637 -2.235 RESID 124 (Y): CA 54.672 54.672 56.586 -1.914 RESID 124 (Y): CB 38.970 38.970 40.419 -1.448 RESID 124 (Y): H 5.954 5.954 7.295 -1.341 RESID 125 (V): N 109.249 109.249 122.336 -13.087 RESID 125 (V): HA 4.572 4.572 4.060 0.512 RESID 125 (V): C 173.254 173.254 175.182 -1.928 RESID 125 (V): CA 57.982 57.982 65.121 -7.139 RESID 125 (V): CB 35.376 35.376 30.746 4.630 RESID 125 (V): H 8.303 8.303 8.851 -0.548 RESID 127 (R): HA 5.178 5.178 4.279 0.899 RESID 127 (R): CA 55.689 55.689 55.946 -0.257 RESID 128 (I): N 127.696 127.696 127.345 0.351 RESID 128 (I): HA 5.088 5.088 5.029 0.059 RESID 128 (I): CA 61.063 61.063 59.705 1.358 RESID 128 (I): CB 39.101 39.101 40.133 -1.032 RESID 128 (I): H 9.099 9.099 8.185 0.914 RESID 129 (M): N 122.683 122.683 128.467 -5.784 RESID 129 (M): C 174.006 174.006 173.909 0.097 RESID 129 (M): CA 51.503 51.503 54.592 -3.089 RESID 129 (M): CB 34.764 34.764 36.569 -1.805 RESID 129 (M): H 8.496 8.496 8.607 -0.111 RESID 130 (F): N 118.014 118.014 122.743 -4.729 RESID 130 (F): HA 5.589 5.589 5.809 -0.220 RESID 130 (F): C 174.811 174.811 173.303 1.508 RESID 130 (F): CA 56.432 56.432 55.205 1.227 RESID 130 (F): CB 41.941 41.941 40.977 0.964 RESID 130 (F): H 8.573 8.573 8.653 -0.080 RESID 131 (V): N 122.847 122.847 120.064 2.783 RESID 131 (V): HA 4.337 4.337 4.113 0.224 RESID 131 (V): C 174.303 174.303 173.884 0.419 RESID 131 (V): CA 61.405 61.405 60.894 0.511 RESID 131 (V): CB 34.679 34.679 36.151 -1.472 RESID 131 (V): H 9.855 9.855 8.558 1.297 RESID 132 (D): N 128.042 128.042 121.852 6.190 RESID 132 (D): HA 4.883 4.883 4.948 -0.065 RESID 132 (D): C 174.958 174.958 174.240 0.718 RESID 132 (D): CA 53.082 53.082 51.871 1.211 RESID 132 (D): CB 45.484 45.484 44.631 0.853 RESID 132 (D): H 8.399 8.399 8.253 0.146 RESID 133 (P): HA 4.566 4.566 4.559 0.007 RESID 133 (P): C 175.650 175.650 177.276 -1.626 RESID 133 (P): CA 65.207 65.207 64.971 0.236 RESID 133 (P): CB 31.858 31.858 32.376 -0.518 RESID 134 (S): N 111.171 111.171 112.820 -1.649 RESID 134 (S): HA 4.122 4.122 4.452 -0.330 RESID 134 (S): C 175.303 175.303 175.976 -0.673 RESID 134 (S): CA 60.237 60.237 60.200 0.037 RESID 134 (S): CB 64.471 64.471 63.599 0.872 RESID 134 (S): H 8.154 8.154 8.201 -0.047 RESID 135 (L): N 118.112 118.112 120.236 -2.124 RESID 135 (L): HA 3.683 3.683 4.363 -0.680 RESID 135 (L): C 175.886 175.886 176.471 -0.585 RESID 135 (L): CA 56.548 56.548 56.233 0.316 RESID 135 (L): CB 36.922 36.922 43.080 -6.158 RESID 135 (L): H 9.194 9.194 8.933 0.261 RESID 136 (T): N 116.048 116.048 109.456 6.592 RESID 136 (T): HA 4.191 4.191 4.123 0.068 RESID 136 (T): C 173.771 173.771 172.682 1.089 RESID 136 (T): CA 62.123 62.123 62.387 -0.264 RESID 136 (T): CB 70.407 70.407 68.681 1.726 RESID 136 (T): H 7.022 7.022 7.547 -0.525 RESID 137 (V): N 129.098 129.098 119.957 9.141 RESID 137 (V): HA 3.874 3.874 3.474 0.400 RESID 137 (V): C 177.079 177.079 175.896 1.183 RESID 137 (V): CA 64.163 64.163 61.305 2.858 RESID 137 (V): CB 31.858 31.858 33.137 -1.279 RESID 137 (V): H 9.039 9.039 8.092 0.947 RESID 138 (R): N 128.421 128.421 125.562 2.859 RESID 138 (R): HA 4.724 4.724 4.481 0.243 RESID 138 (R): C 177.315 177.315 175.795 1.520 RESID 138 (R): CA 50.845 50.845 54.955 -4.109 RESID 138 (R): CB 25.210 25.210 32.070 -6.860 RESID 138 (R): H 9.355 9.355 8.091 1.264 RESID 139 (A): N 130.638 130.638 123.620 7.018 RESID 139 (A): HA 4.128 4.128 4.578 -0.450 RESID 139 (A): C 170.819 170.819 176.879 -6.060 RESID 139 (A): CA 53.517 53.517 52.042 1.475 RESID 139 (A): CB 18.047 18.047 19.780 -1.733 RESID 139 (A): H 8.340 8.340 8.465 -0.125 RESID 140 (D): N 113.599 113.599 120.818 -7.219 RESID 140 (D): HA 4.356 4.356 4.772 -0.416 RESID 140 (D): C 175.173 175.173 174.905 0.268 RESID 140 (D): CA 54.097 54.097 53.519 0.578 RESID 140 (D): CB 39.219 39.219 40.262 -1.043 RESID 140 (D): H 9.653 9.653 8.384 1.269 RESID 141 (I): N 122.867 122.867 122.381 0.486 RESID 141 (I): HA 4.332 4.332 4.110 0.222 RESID 141 (I): C 174.778 174.778 175.918 -1.140 RESID 141 (I): CA 62.464 62.464 60.969 1.495 RESID 141 (I): CB 36.210 36.210 35.617 0.592 RESID 141 (I): H 7.541 7.541 7.739 -0.198 RESID 142 (T): N 117.525 117.525 122.959 -5.434 RESID 142 (T): HA 4.721 4.721 4.578 0.143 RESID 142 (T): C 175.898 175.898 172.842 3.056 RESID 142 (T): CA 59.199 59.199 60.820 -1.621 RESID 142 (T): CB 71.817 71.817 71.268 0.549 RESID 142 (T): H 7.816 7.816 7.918 -0.102 RESID 143 (G): N 109.853 109.853 108.888 0.965 RESID 143 (G): C 174.389 174.389 174.126 0.263 RESID 143 (G): CA 44.291 44.291 45.475 -1.184 RESID 143 (G): H 8.891 8.891 8.080 0.811 RESID 144 (R): N 116.076 116.076 120.989 -4.913 RESID 144 (R): HA 4.006 4.006 4.113 -0.107 RESID 144 (R): C 176.521 176.521 175.933 0.588 RESID 144 (R): CA 55.989 55.989 58.436 -2.447 RESID 144 (R): CB 30.851 30.851 30.904 -0.053 RESID 144 (R): H 8.108 8.108 8.406 -0.298 RESID 145 (Y): N 123.010 123.010 116.563 6.447 RESID 145 (Y): HA 4.506 4.506 4.567 -0.061 RESID 145 (Y): C 178.395 178.395 174.654 3.741 RESID 145 (Y): CA 57.217 57.217 56.901 0.316 RESID 145 (Y): CB 37.232 37.232 40.556 -3.324 RESID 145 (Y): H 8.825 8.825 7.805 1.020 RESID 146 (S): N 120.152 120.152 118.806 1.346 RESID 146 (S): HA 3.948 3.948 4.336 -0.388 RESID 146 (S): C 174.939 174.939 173.710 1.229 RESID 146 (S): CA 60.850 60.850 58.926 1.924 RESID 146 (S): CB 62.776 62.776 62.863 -0.087 RESID 146 (S): H 8.616 8.616 8.264 0.352 RESID 147 (N): N 116.146 116.146 117.144 -0.998 RESID 147 (N): HA 4.558 4.558 4.627 -0.069 RESID 147 (N): C 173.693 173.693 175.018 -1.325 RESID 147 (N): CA 53.209 53.209 53.822 -0.613 RESID 147 (N): CB 37.534 37.534 39.117 -1.583 RESID 147 (N): H 8.374 8.374 7.533 0.841 RESID 148 (R): N 121.673 121.673 121.006 0.667 RESID 148 (R): HA 4.226 4.226 4.212 0.014 RESID 148 (R): C 176.358 176.358 175.093 1.265 RESID 148 (R): CA 55.251 55.251 55.321 -0.070 RESID 148 (R): CB 30.973 30.973 29.260 1.713 RESID 148 (R): H 6.782 6.782 8.210 -1.428 RESID 149 (L): N 125.966 125.966 122.330 3.636 RESID 149 (L): HA 3.776 3.776 4.468 -0.692 RESID 149 (L): C 175.787 175.787 175.962 -0.175 RESID 149 (L): CA 57.640 57.640 55.202 2.438 RESID 149 (L): CB 43.153 43.153 44.100 -0.947 RESID 149 (L): H 9.976 9.976 7.731 2.245 RESID 150 (Y): N 115.137 115.137 113.943 1.194 RESID 150 (Y): HA 4.947 4.947 4.808 0.139 RESID 150 (Y): C 174.449 174.449 173.569 0.880 RESID 150 (Y): CA 55.986 55.986 55.710 0.276 RESID 150 (Y): CB 38.660 38.660 38.279 0.381 RESID 150 (Y): H 8.272 8.272 7.206 1.066 RESID 151 (A): N 121.349 121.349 128.400 -7.051 RESID 151 (A): HA 5.086 5.086 4.586 0.500 RESID 151 (A): C 177.541 177.541 175.629 1.912 RESID 151 (A): CA 51.614 51.614 50.933 0.681 RESID 151 (A): CB 21.262 21.262 21.476 -0.214 RESID 151 (A): H 7.515 7.515 8.216 -0.701 RESID 152 (Y): N 115.287 115.287 113.963 1.324 RESID 152 (Y): HA 4.693 4.693 4.783 -0.090 RESID 152 (Y): C 173.749 173.749 174.962 -1.213 RESID 152 (Y): CA 58.142 58.142 55.436 2.706 RESID 152 (Y): CB 42.827 42.827 38.817 4.010 RESID 152 (Y): H 6.916 6.916 7.807 -0.891 RESID 153 (E): N 122.624 122.624 121.256 1.368 RESID 153 (E): HA 4.951 4.951 4.719 0.232 RESID 153 (E): C 175.895 175.895 175.581 0.314 RESID 153 (E): CA 54.029 54.029 53.001 1.028 RESID 153 (E): CB 29.513 29.513 29.912 -0.399 RESID 153 (E): H 9.508 9.508 7.772 1.736 RESID 154 (P): HA 4.119 4.119 4.312 -0.193 RESID 154 (P): C 176.457 176.457 176.716 -0.259 RESID 154 (P): CA 66.240 66.240 64.680 1.560 RESID 154 (P): CB 31.682 31.682 31.545 0.137 RESID 155 (A): N 114.721 114.721 117.439 -2.718 RESID 155 (A): HA 4.372 4.372 4.200 0.172 RESID 155 (A): C 178.528 178.528 178.595 -0.067 RESID 155 (A): CA 53.148 53.148 53.757 -0.609 RESID 155 (A): CB 18.782 18.782 18.880 -0.098 RESID 155 (A): H 7.697 7.697 7.744 -0.047 RESID 156 (D): N 117.502 117.502 118.915 -1.413 RESID 156 (D): HA 5.154 5.154 4.594 0.560 RESID 156 (D): C 176.756 176.756 177.153 -0.397 RESID 156 (D): CA 54.742 54.742 54.862 -0.120 RESID 156 (D): CB 42.326 42.326 40.346 1.980 RESID 156 (D): H 8.493 8.493 7.888 0.605 RESID 157 (T): N 111.372 111.372 113.456 -2.084 RESID 157 (T): HA 3.738 3.738 3.914 -0.176 RESID 157 (T): C 176.023 176.023 175.985 0.038 RESID 157 (T): CA 66.673 66.673 66.416 0.257 RESID 157 (T): CB 67.967 67.967 68.600 -0.633 RESID 157 (T): H 7.428 7.428 7.656 -0.228 RESID 158 (A): N 123.853 123.853 124.021 -0.168 RESID 158 (A): HA 4.133 4.133 4.172 -0.039 RESID 158 (A): C 179.987 179.987 179.429 0.558 RESID 158 (A): CA 55.545 55.545 55.064 0.481 RESID 158 (A): CB 17.458 17.458 18.138 -0.680 RESID 158 (A): H 8.663 8.663 8.458 0.205 RESID 159 (L): N 121.199 121.199 119.824 1.375 RESID 159 (L): HA 4.229 4.229 4.090 0.139 RESID 159 (L): C 178.342 178.342 179.279 -0.937 RESID 159 (L): CA 57.329 57.329 57.483 -0.154 RESID 159 (L): CB 41.956 41.956 40.705 1.251 RESID 159 (L): H 7.444 7.444 7.812 -0.368 RESID 160 (L): N 119.836 119.836 120.247 -0.411 RESID 160 (L): HA 3.963 3.963 4.038 -0.075 RESID 160 (L): C 178.168 178.168 179.724 -1.556 RESID 160 (L): CA 58.475 58.475 58.423 0.052 RESID 160 (L): CB 40.915 40.915 40.947 -0.031 RESID 160 (L): H 8.430 8.430 8.713 -0.283 RESID 161 (L): N 120.046 120.046 120.649 -0.603 RESID 161 (L): HA 4.000 4.000 3.913 0.087 RESID 161 (L): C 178.848 178.848 178.478 0.370 RESID 161 (L): CA 58.524 58.524 58.215 0.309 RESID 161 (L): CB 42.005 42.005 41.974 0.031 RESID 161 (L): H 8.127 8.127 8.143 -0.016 RESID 162 (D): N 119.057 119.057 119.130 -0.073 RESID 162 (D): HA 4.267 4.267 4.219 0.048 RESID 162 (D): C 179.299 179.299 178.811 0.488 RESID 162 (D): CA 57.699 57.699 58.048 -0.349 RESID 162 (D): CB 40.564 40.564 40.857 -0.293 RESID 162 (D): H 7.872 7.872 8.633 -0.761 RESID 163 (N): N 122.268 122.268 118.196 4.072 RESID 163 (N): HA 4.423 4.423 4.531 -0.108 RESID 163 (N): C 177.256 177.256 177.809 -0.553 RESID 163 (N): CA 54.502 54.502 55.514 -1.012 RESID 163 (N): CB 36.821 36.821 38.508 -1.687 RESID 163 (N): H 8.711 8.711 8.371 0.340 RESID 164 (M): N 122.448 122.448 119.583 2.865 RESID 164 (M): HA 3.583 3.583 4.014 -0.431 RESID 164 (M): C 178.272 178.272 178.278 -0.006 RESID 164 (M): CA 59.617 59.617 59.360 0.257 RESID 164 (M): CB 34.481 34.481 32.602 1.879 RESID 164 (M): H 8.704 8.704 8.353 0.351 RESID 165 (K): N 117.243 117.243 118.081 -0.838 RESID 165 (K): HA 3.869 3.869 4.053 -0.184 RESID 165 (K): C 180.050 180.050 178.815 1.235 RESID 165 (K): CA 60.517 60.517 58.238 2.279 RESID 165 (K): CB 31.836 31.836 31.702 0.134 RESID 165 (K): H 7.767 7.767 8.068 -0.301 RESID 166 (K): N 120.486 120.486 118.547 1.939 RESID 166 (K): HA 3.853 3.853 4.089 -0.236 RESID 166 (K): C 179.232 179.232 178.198 1.034 RESID 166 (K): CA 60.171 60.171 58.323 1.848 RESID 166 (K): CB 32.783 32.783 32.294 0.489 RESID 166 (K): H 7.914 7.914 7.421 0.493 RESID 167 (A): N 122.426 122.426 120.143 2.283 RESID 167 (A): HA 3.625 3.625 4.146 -0.521 RESID 167 (A): C 177.616 177.616 178.824 -1.208 RESID 167 (A): CA 54.246 54.246 53.199 1.047 RESID 167 (A): CB 18.261 18.261 19.017 -0.756 RESID 167 (A): H 7.801 7.801 7.482 0.319 RESID 168 (L): N 113.735 113.735 118.868 -5.133 RESID 168 (L): HA 3.747 3.747 3.965 -0.218 RESID 168 (L): C 177.322 177.322 175.579 1.743 RESID 168 (L): CA 55.892 55.892 55.833 0.059 RESID 168 (L): CB 42.159 42.159 42.296 -0.137 RESID 168 (L): H 7.010 7.010 7.540 -0.530 RESID 169 (K): N 123.034 123.034 116.842 6.192 RESID 169 (K): HA 4.331 4.331 4.048 0.283 RESID 169 (K): C 174.307 174.307 174.302 0.005 RESID 169 (K): CA 55.382 55.382 55.485 -0.103 RESID 169 (K): CB 29.718 29.718 32.584 -2.866 RESID 169 (K): H 7.202 7.202 6.983 0.219 RESID 170 (L): N 120.490 120.490 125.746 -5.256 RESID 170 (L): HA 3.980 3.980 4.511 -0.531 RESID 170 (L): C 178.427 178.427 174.722 3.705 RESID 170 (L): CA 54.884 54.884 53.922 0.962 RESID 170 (L): CB 40.903 40.903 42.745 -1.842 RESID 170 (L): H 7.334 7.334 7.909 -0.575 RESID 171 (L): N 120.084 120.084 126.178 -6.094 RESID 171 (L): HA 4.040 4.040 4.626 -0.586 RESID 171 (L): C 178.231 178.231 176.743 1.488 RESID 171 (L): CA 55.750 55.750 52.310 3.440 RESID 171 (L): CB 41.734 41.734 43.450 -1.716 RESID 171 (L): H 8.614 8.614 8.197 0.417 RESID 172 (K): N 121.059 121.059 119.872 1.187 RESID 172 (K): HA 4.333 4.333 4.490 -0.157 RESID 172 (K): C 174.388 174.388 176.875 -2.487 RESID 172 (K): CA 55.903 55.903 55.376 0.527 RESID 172 (K): CB 32.681 32.681 32.864 -0.183 RESID 172 (K): H 8.468 8.468 8.289 0.179 RESID 173 (T): N 116.267 116.267 112.422 3.845 RESID 173 (T): HA 4.261 4.261 4.566 -0.305 RESID 173 (T): C 174.267 174.267 174.509 -0.242 RESID 173 (T): CA 61.867 61.867 61.020 0.847 RESID 173 (T): CB 69.848 69.848 70.517 -0.669 RESID 173 (T): H 8.095 8.095 7.684 0.411 RESID 174 (E): N 123.648 123.648 119.864 3.784 RESID 174 (E): HA 4.288 4.288 4.396 -0.108 RESID 174 (E): C 175.178 175.178 176.031 -0.853 RESID 174 (E): CA 56.205 56.205 56.842 -0.637 RESID 174 (E): CB 30.353 30.353 29.823 0.530 RESID 174 (E): H 8.293 8.293 8.698 -0.405 N HA C CA CB H RESID 53 (I): ----- ----- ----- ----- -1.795 ----- RESID 58 (Y): ----- 0.268 -0.671 -0.620 1.044 ----- RESID 59 (E): -4.067 ----- ----- 1.378 0.026 1.017 RESID 60 (A): 0.192 ----- ----- -0.100 0.355 0.282 RESID 61 (A): 1.197 -0.096 ----- 0.421 0.816 0.693 RESID 62 (L): -1.356 -0.332 -6.587 -0.647 0.872 -0.279 RESID 63 (Y): -1.704 -0.056 1.371 0.030 -0.262 -0.360 RESID 64 (K): 1.190 -0.221 -2.974 0.102 0.757 0.241 RESID 65 (S): 2.088 -0.152 0.860 0.542 0.779 0.292 RESID 66 (K): -3.963 0.223 2.087 0.227 0.220 0.385 RESID 67 (T): -3.675 -0.284 1.150 0.296 0.400 0.347 RESID 68 (S): 0.200 -0.128 -0.388 1.187 0.638 0.724 RESID 69 (N): -8.632 -0.256 -0.574 -0.209 1.237 -0.363 RESID 70 (K): -2.440 -0.128 ----- 0.381 -0.140 -0.097 RESID 71 (P): ----- 0.009 -3.815 -1.246 -0.286 ----- RESID 72 (L): -2.984 0.722 -1.791 -1.429 2.711 0.732 RESID 73 (M): 5.613 ----- -2.800 -0.476 3.100 0.201 RESID 74 (I): -2.606 0.656 0.520 -1.355 1.704 -0.364 RESID 75 (I): -1.560 -1.209 1.031 0.760 -0.247 0.047 RESID 76 (H): 1.718 ----- ----- 3.396 -4.141 1.092 RESID 77 (H): ----- -0.404 -3.127 0.122 1.987 ----- RESID 78 (L): -3.531 -0.154 1.941 0.807 0.204 -0.982 RESID 79 (D): 2.095 -0.196 0.555 1.541 -0.426 -0.220 RESID 80 (E): -4.126 -0.260 -0.453 0.870 0.228 0.451 RESID 81 (C): 10.409 0.078 3.209 1.489 2.574 -0.407 RESID 82 (P): ----- 0.094 ----- 1.114 0.538 ----- RESID 83 (H): 1.754 0.267 1.445 2.426 -1.703 0.417 RESID 84 (S): 10.805 0.471 -0.369 1.702 2.606 2.541 RESID 85 (Q): -1.587 -0.350 0.322 -0.114 -0.819 0.012 RESID 86 (A): -1.041 0.012 1.242 0.083 0.269 -0.684 RESID 87 (L): -0.623 0.028 ----- 1.241 0.377 0.454 RESID 88 (K): 0.603 ----- ----- ----- ----- -0.331 RESID 89 (K): -4.469 -0.214 -0.158 -0.512 0.446 -0.586 RESID 90 (V): -7.632 0.408 -0.613 -1.302 0.062 -0.440 RESID 91 (F): 4.907 -0.459 0.071 2.767 4.110 1.394 RESID 92 (A): -0.334 0.010 1.788 0.246 -0.261 0.348 RESID 93 (E): -5.206 -0.054 -1.072 -1.824 0.131 -0.930 RESID 94 (N): 1.307 -0.369 -1.414 1.342 -0.655 -0.442 RESID 95 (K): 1.705 -0.196 0.723 -1.347 -0.043 -0.270 RESID 96 (E): 0.321 -0.129 0.608 0.567 -0.039 -0.785 RESID 97 (I): 2.441 -0.594 -0.853 0.921 -0.095 1.079 RESID 98 (Q): -4.429 -0.458 -0.313 -0.605 0.368 -0.425 RESID 99 (K): -2.498 0.102 0.521 -0.019 0.124 -0.568 RESID 100 (L): 2.108 0.079 0.204 -0.546 0.261 -0.103 RESID 101 (A): 0.108 1.227 -0.604 0.859 -0.339 0.751 RESID 102 (E): -2.737 0.157 0.783 0.093 0.560 -0.411 RESID 103 (Q): -1.140 -0.095 -3.258 -1.010 -1.363 0.809 RESID 104 (F): 2.556 -0.169 2.549 1.774 0.256 0.525 RESID 105 (V): 0.482 -0.324 -1.035 1.431 -0.457 0.213 RESID 106 (L): 1.784 0.087 ----- -0.177 -0.158 0.059 RESID 107 (L): -5.625 ----- ----- ----- ----- -0.054 RESID 108 (N): 3.633 ----- ----- -1.694 2.785 1.630 RESID 109 (L): -4.085 ----- ----- ----- ----- 0.610 RESID 110 (V): ----- 1.032 ----- -3.973 ----- ----- RESID 111 (Y): 0.313 0.032 -0.339 -0.387 0.807 0.542 RESID 114 (T): ----- 0.073 ----- -1.854 -0.508 ----- RESID 115 (D): -6.907 ----- 1.249 -1.779 ----- -1.324 RESID 116 (K): 6.932 -0.514 2.506 0.242 -0.796 0.944 RESID 117 (H): 3.920 -0.198 0.234 0.404 -1.387 0.363 RESID 118 (L): -5.162 -0.056 -0.375 -0.668 -2.094 0.093 RESID 119 (S): -1.726 -0.218 0.885 -0.201 -1.465 -0.290 RESID 120 (P): ----- 0.047 1.907 0.526 0.124 ----- RESID 121 (D): 3.548 0.357 -1.820 -1.153 -0.333 0.829 RESID 122 (G): -0.910 ----- -0.820 -0.805 ----- -0.608 RESID 123 (Q): 1.848 -0.102 -0.012 -0.593 -0.593 0.425 RESID 124 (Y): -0.572 -0.077 -2.235 -1.914 -1.448 -1.341 RESID 125 (V): -13.087 0.512 -1.928 -7.139 4.630 -0.548 RESID 127 (R): ----- 0.899 ----- -0.257 ----- ----- RESID 128 (I): 0.351 0.059 ----- 1.358 -1.032 0.914 RESID 129 (M): -5.784 ----- 0.097 -3.089 -1.805 -0.111 RESID 130 (F): -4.729 -0.220 1.508 1.227 0.964 -0.080 RESID 131 (V): 2.783 0.224 0.419 0.511 -1.472 1.297 RESID 132 (D): 6.190 -0.065 0.718 1.211 0.853 0.146 RESID 133 (P): ----- 0.007 -1.626 0.236 -0.518 ----- RESID 134 (S): -1.649 -0.330 -0.673 0.037 0.872 -0.047 RESID 135 (L): -2.124 -0.680 -0.585 0.316 -6.158 0.261 RESID 136 (T): 6.592 0.068 1.089 -0.264 1.726 -0.525 RESID 137 (V): 9.141 0.400 1.183 2.858 -1.279 0.947 RESID 138 (R): 2.859 0.243 1.520 -4.109 -6.860 1.264 RESID 139 (A): 7.018 -0.450 -6.060 1.475 -1.733 -0.125 RESID 140 (D): -7.219 -0.416 0.268 0.578 -1.043 1.269 RESID 141 (I): 0.486 0.222 -1.140 1.495 0.592 -0.198 RESID 142 (T): -5.434 0.143 3.056 -1.621 0.549 -0.102 RESID 143 (G): 0.965 ----- 0.263 -1.184 ----- 0.811 RESID 144 (R): -4.913 -0.107 0.588 -2.447 -0.053 -0.298 RESID 145 (Y): 6.447 -0.061 3.741 0.316 -3.324 1.020 RESID 146 (S): 1.346 -0.388 1.229 1.924 -0.087 0.352 RESID 147 (N): -0.998 -0.069 -1.325 -0.613 -1.583 0.841 RESID 148 (R): 0.667 0.014 1.265 -0.070 1.713 -1.428 RESID 149 (L): 3.636 -0.692 -0.175 2.438 -0.947 2.245 RESID 150 (Y): 1.194 0.139 0.880 0.276 0.381 1.066 RESID 151 (A): -7.051 0.500 1.912 0.681 -0.214 -0.701 RESID 152 (Y): 1.324 -0.090 -1.213 2.706 4.010 -0.891 RESID 153 (E): 1.368 0.232 0.314 1.028 -0.399 1.736 RESID 154 (P): ----- -0.193 -0.259 1.560 0.137 ----- RESID 155 (A): -2.718 0.172 -0.067 -0.609 -0.098 -0.047 RESID 156 (D): -1.413 0.560 -0.397 -0.120 1.980 0.605 RESID 157 (T): -2.084 -0.176 0.038 0.257 -0.633 -0.228 RESID 158 (A): -0.168 -0.039 0.558 0.481 -0.680 0.205 RESID 159 (L): 1.375 0.139 -0.937 -0.154 1.251 -0.368 RESID 160 (L): -0.411 -0.075 -1.556 0.052 -0.031 -0.283 RESID 161 (L): -0.603 0.087 0.370 0.309 0.031 -0.016 RESID 162 (D): -0.073 0.048 0.488 -0.349 -0.293 -0.761 RESID 163 (N): 4.072 -0.108 -0.553 -1.012 -1.687 0.340 RESID 164 (M): 2.865 -0.431 -0.006 0.257 1.879 0.351 RESID 165 (K): -0.838 -0.184 1.235 2.279 0.134 -0.301 RESID 166 (K): 1.939 -0.236 1.034 1.848 0.489 0.493 RESID 167 (A): 2.283 -0.521 -1.208 1.047 -0.756 0.319 RESID 168 (L): -5.133 -0.218 1.743 0.059 -0.137 -0.530 RESID 169 (K): 6.192 0.283 0.005 -0.103 -2.866 0.219 RESID 170 (L): -5.256 -0.531 3.705 0.962 -1.842 -0.575 RESID 171 (L): -6.094 -0.586 1.488 3.440 -1.716 0.417 RESID 172 (K): 1.187 -0.157 -2.487 0.527 -0.183 0.179 RESID 173 (T): 3.845 -0.305 -0.242 0.847 -0.669 0.411 RESID 174 (E): 3.784 -0.108 -0.853 -0.637 0.530 -0.405 DATA CS_STAT_INFO N RMS: 4.104 ppm Count: 105 Average Difference: 0.210 +/- 4.118 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 107 Average Difference: 0.054 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 1.716 ppm Count: 98 Average Difference: 0.013 +/- 1.724 ppm DATA CS_STAT_INFO CA RMS: 1.502 ppm Count: 112 Average Difference: -0.110 +/- 1.505 ppm DATA CS_STAT_INFO CB RMS: 1.659 ppm Count: 108 Average Difference: 0.047 +/- 1.666 ppm DATA CS_STAT_INFO HN RMS: 0.739 ppm Count: 105 Average Difference: -0.152 +/- 0.726 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 52 (L): N 120.529 120.529 129.233 -8.704 RESID 52 (L): HA 4.317 4.317 4.351 -0.034 RESID 52 (L): CA 53.456 53.456 56.188 -2.732 RESID 52 (L): CB 42.494 42.494 41.273 1.221 RESID 52 (L): H 7.103 7.103 8.911 -1.808 RESID 53 (I): CB 36.458 36.458 39.529 -3.071 RESID 58 (Y): HA 4.359 4.359 4.331 0.028 RESID 58 (Y): C 176.387 176.387 176.724 -0.337 RESID 58 (Y): CA 59.597 59.597 62.292 -2.695 RESID 58 (Y): CB 38.572 38.572 39.264 -0.692 RESID 59 (E): N 117.335 117.335 118.984 -1.649 RESID 59 (E): CA 60.871 60.871 59.538 1.333 RESID 59 (E): CB 28.494 28.494 28.003 0.491 RESID 59 (E): H 9.191 9.191 9.066 0.125 RESID 60 (A): N 120.861 120.861 121.177 -0.316 RESID 60 (A): CA 54.555 54.555 54.431 0.124 RESID 60 (A): CB 18.528 18.528 18.049 0.479 RESID 60 (A): H 7.688 7.688 8.311 -0.623 RESID 61 (A): N 123.402 123.402 122.538 0.864 RESID 61 (A): HA 3.900 3.900 4.139 -0.239 RESID 61 (A): CA 55.346 55.346 54.873 0.473 RESID 61 (A): CB 19.104 19.104 18.444 0.660 RESID 61 (A): H 8.225 8.225 7.506 0.719 RESID 62 (L): N 118.742 118.742 119.538 -0.796 RESID 62 (L): HA 3.700 3.700 4.184 -0.484 RESID 62 (L): C 171.911 171.911 179.174 -7.263 RESID 62 (L): CA 57.654 57.654 57.838 -0.184 RESID 62 (L): CB 41.905 41.905 41.523 0.382 RESID 62 (L): H 8.336 8.336 7.966 0.370 RESID 63 (Y): N 117.594 117.594 120.086 -2.492 RESID 63 (Y): HA 4.007 4.007 4.045 -0.038 RESID 63 (Y): C 179.075 179.075 177.321 1.754 RESID 63 (Y): CA 61.769 61.769 62.243 -0.474 RESID 63 (Y): CB 38.071 38.071 38.672 -0.601 RESID 63 (Y): H 7.279 7.279 7.970 -0.691 RESID 64 (K): N 121.077 121.077 120.683 0.394 RESID 64 (K): HA 3.663 3.663 4.077 -0.414 RESID 64 (K): C 176.394 176.394 179.418 -3.024 RESID 64 (K): CA 59.230 59.230 59.059 0.171 RESID 64 (K): CB 32.573 32.573 32.727 -0.154 RESID 64 (K): H 8.472 8.472 8.290 0.182 RESID 65 (S): N 117.933 117.933 116.184 1.749 RESID 65 (S): HA 4.160 4.160 4.100 0.060 RESID 65 (S): C 176.518 176.518 176.229 0.289 RESID 65 (S): CA 61.706 61.706 62.322 -0.616 RESID 65 (S): CB 64.022 64.022 62.576 1.446 RESID 65 (S): H 8.500 8.500 8.625 -0.125 RESID 66 (K): N 117.248 117.248 121.492 -4.244 RESID 66 (K): HA 4.301 4.301 4.274 0.027 RESID 66 (K): C 179.721 179.721 178.436 1.285 RESID 66 (K): CA 59.165 59.165 58.820 0.345 RESID 66 (K): CB 32.372 32.372 32.202 0.170 RESID 66 (K): H 8.020 8.020 7.605 0.415 RESID 67 (T): N 109.772 109.772 108.088 1.684 RESID 67 (T): HA 3.883 3.883 4.297 -0.414 RESID 67 (T): C 176.237 176.237 175.447 0.790 RESID 67 (T): CA 64.813 64.813 63.268 1.545 RESID 67 (T): CB 69.445 69.445 68.576 0.869 RESID 67 (T): H 7.844 7.844 7.363 0.481 RESID 68 (S): N 115.610 115.610 117.509 -1.899 RESID 68 (S): HA 4.369 4.369 4.388 -0.019 RESID 68 (S): C 174.628 174.628 174.765 -0.137 RESID 68 (S): CA 59.242 59.242 59.565 -0.323 RESID 68 (S): CB 65.166 65.166 63.934 1.232 RESID 68 (S): H 8.047 8.047 7.675 0.372 RESID 69 (N): N 110.215 110.215 114.693 -4.478 RESID 69 (N): HA 4.181 4.181 4.367 -0.186 RESID 69 (N): C 173.253 173.253 173.804 -0.551 RESID 69 (N): CA 54.302 54.302 54.382 -0.080 RESID 69 (N): CB 38.506 38.506 37.607 0.899 RESID 69 (N): H 8.061 8.061 7.980 0.081 RESID 70 (K): N 117.312 117.312 117.567 -0.255 RESID 70 (K): HA 4.676 4.676 4.887 -0.211 RESID 70 (K): CA 53.385 53.385 53.580 -0.195 RESID 70 (K): CB 34.049 34.049 33.631 0.418 RESID 70 (K): H 7.589 7.589 7.465 0.124 RESID 71 (P): HA 4.371 4.371 4.274 0.097 RESID 71 (P): C 172.189 172.189 175.730 -3.541 RESID 71 (P): CA 62.356 62.356 63.386 -1.030 RESID 71 (P): CB 31.785 31.785 32.260 -0.474 RESID 72 (L): N 122.894 122.894 123.194 -0.300 RESID 72 (L): HA 5.392 5.392 4.759 0.633 RESID 72 (L): C 174.422 174.422 174.880 -0.458 RESID 72 (L): CA 52.656 52.656 53.664 -1.008 RESID 72 (L): CB 45.220 45.220 43.834 1.386 RESID 72 (L): H 8.936 8.936 7.903 1.033 RESID 73 (M): N 128.922 128.922 125.225 3.697 RESID 73 (M): C 172.488 172.488 174.966 -2.478 RESID 73 (M): CA 54.806 54.806 54.346 0.460 RESID 73 (M): CB 35.127 35.127 35.888 -0.761 RESID 73 (M): H 8.965 8.965 8.284 0.681 RESID 74 (I): N 124.016 124.016 124.188 -0.172 RESID 74 (I): HA 4.819 4.819 4.436 0.383 RESID 74 (I): C 175.018 175.018 173.988 1.030 RESID 74 (I): CA 59.688 59.688 61.089 -1.401 RESID 74 (I): CB 40.407 40.407 38.158 2.249 RESID 74 (I): H 8.727 8.727 8.131 0.596 RESID 75 (I): N 126.837 126.837 127.134 -0.297 RESID 75 (I): HA 4.038 4.038 4.875 -0.837 RESID 75 (I): C 175.282 175.282 174.605 0.677 RESID 75 (I): CA 60.408 60.408 60.433 -0.025 RESID 75 (I): CB 40.028 40.028 39.795 0.233 RESID 75 (I): H 8.587 8.587 8.896 -0.309 RESID 76 (H): N 128.633 128.633 123.754 4.879 RESID 76 (H): CA 56.453 56.453 54.323 2.130 RESID 76 (H): CB 29.368 29.368 32.564 -3.196 RESID 76 (H): H 9.145 9.145 8.780 0.365 RESID 77 (H): HA 4.822 4.822 4.784 0.038 RESID 77 (H): C 170.942 170.942 174.257 -3.315 RESID 77 (H): CA 54.441 54.441 54.364 0.077 RESID 77 (H): CB 34.768 34.768 32.818 1.950 RESID 78 (L): N 114.526 114.526 121.770 -7.244 RESID 78 (L): HA 4.540 4.540 4.435 0.105 RESID 78 (L): C 177.855 177.855 176.772 1.083 RESID 78 (L): CA 54.020 54.020 54.591 -0.571 RESID 78 (L): CB 46.643 46.643 43.702 2.942 RESID 78 (L): H 7.077 7.077 7.871 -0.794 RESID 79 (D): N 123.675 123.675 123.495 0.180 RESID 79 (D): HA 4.452 4.452 4.387 0.065 RESID 79 (D): C 177.872 177.872 176.446 1.426 RESID 79 (D): CA 57.458 57.458 56.004 1.454 RESID 79 (D): CB 40.739 40.739 40.765 -0.026 RESID 79 (D): H 8.783 8.783 8.279 0.504 RESID 80 (E): N 115.578 115.578 117.156 -1.578 RESID 80 (E): HA 4.156 4.156 4.130 0.026 RESID 80 (E): C 175.108 175.108 175.998 -0.890 RESID 80 (E): CA 56.661 56.661 57.799 -1.138 RESID 80 (E): CB 28.604 28.604 29.384 -0.780 RESID 80 (E): H 9.146 9.146 8.296 0.850 RESID 81 (C): N 125.642 125.642 117.592 8.050 RESID 81 (C): HA 4.814 4.814 4.657 0.157 RESID 81 (C): C 175.453 175.453 172.868 2.585 RESID 81 (C): CA 56.298 56.298 55.709 0.589 RESID 81 (C): CB 30.378 30.378 27.237 3.141 RESID 81 (C): H 7.146 7.146 7.023 0.123 RESID 82 (P): HA 4.311 4.311 4.225 0.086 RESID 82 (P): CA 64.536 64.536 63.718 0.818 RESID 82 (P): CB 32.069 32.069 31.797 0.272 RESID 83 (H): N 124.416 124.416 121.790 2.626 RESID 83 (H): HA 4.511 4.511 4.498 0.013 RESID 83 (H): C 178.820 178.820 177.030 1.790 RESID 83 (H): CA 59.042 59.042 57.113 1.929 RESID 83 (H): CB 28.921 28.921 30.172 -1.251 RESID 83 (H): H 8.936 8.936 8.371 0.565 RESID 84 (S): N 129.973 129.973 118.613 11.360 RESID 84 (S): HA 4.152 4.152 3.988 0.164 RESID 84 (S): C 175.397 175.397 175.714 -0.317 RESID 84 (S): CA 63.873 63.873 61.778 2.095 RESID 84 (S): CB 65.516 65.516 63.066 2.450 RESID 84 (S): H 11.408 11.408 9.057 2.351 RESID 85 (Q): N 118.214 118.214 119.933 -1.719 RESID 85 (Q): HA 3.701 3.701 4.066 -0.365 RESID 85 (Q): C 178.213 178.213 177.739 0.474 RESID 85 (Q): CA 58.201 58.201 58.429 -0.228 RESID 85 (Q): CB 27.294 27.294 27.927 -0.633 RESID 85 (Q): H 8.192 8.192 8.050 0.142 RESID 86 (A): N 121.790 121.790 122.922 -1.132 RESID 86 (A): HA 4.099 4.099 4.040 0.059 RESID 86 (A): C 180.512 180.512 179.398 1.114 RESID 86 (A): CA 54.742 54.742 54.718 0.024 RESID 86 (A): CB 18.559 18.559 18.156 0.403 RESID 86 (A): H 7.748 7.748 8.056 -0.308 RESID 87 (L): N 118.528 118.528 118.294 0.234 RESID 87 (L): HA 4.076 4.076 3.847 0.229 RESID 87 (L): CA 57.266 57.266 56.637 0.629 RESID 87 (L): CB 41.947 41.947 41.602 0.344 RESID 87 (L): H 7.918 7.918 7.446 0.472 RESID 88 (K): N 120.398 120.398 119.594 0.804 RESID 88 (K): H 7.932 7.932 7.696 0.236 RESID 89 (K): N 115.219 115.219 119.500 -4.281 RESID 89 (K): HA 3.790 3.790 4.053 -0.263 RESID 89 (K): C 178.614 178.614 179.100 -0.486 RESID 89 (K): CA 59.308 59.308 58.994 0.314 RESID 89 (K): CB 32.530 32.530 32.061 0.469 RESID 89 (K): H 6.889 6.889 7.829 -0.940 RESID 90 (V): N 110.991 110.991 116.440 -5.449 RESID 90 (V): HA 4.049 4.049 3.756 0.293 RESID 90 (V): C 178.054 178.054 177.004 1.050 RESID 90 (V): CA 64.467 64.467 65.251 -0.784 RESID 90 (V): CB 31.625 31.625 31.331 0.294 RESID 90 (V): H 6.748 6.748 7.442 -0.694 RESID 91 (F): N 124.010 124.010 116.756 7.254 RESID 91 (F): HA 3.829 3.829 4.289 -0.460 RESID 91 (F): C 177.496 177.496 177.905 -0.409 RESID 91 (F): CA 61.854 61.854 58.948 2.906 RESID 91 (F): CB 41.828 41.828 38.139 3.689 RESID 91 (F): H 8.722 8.722 7.075 1.647 RESID 92 (A): N 118.444 118.444 119.573 -1.129 RESID 92 (A): HA 4.185 4.185 4.301 -0.116 RESID 92 (A): C 180.660 180.660 178.107 2.553 RESID 92 (A): CA 54.288 54.288 53.375 0.913 RESID 92 (A): CB 18.487 18.487 18.815 -0.328 RESID 92 (A): H 8.695 8.695 7.543 1.152 RESID 93 (E): N 112.263 112.263 117.712 -5.449 RESID 93 (E): HA 4.156 4.156 4.400 -0.244 RESID 93 (E): C 175.641 175.641 175.161 0.480 RESID 93 (E): CA 55.883 55.883 55.489 0.394 RESID 93 (E): CB 30.495 30.495 29.994 0.501 RESID 93 (E): H 7.108 7.108 7.701 -0.593 RESID 94 (N): N 120.422 120.422 118.908 1.514 RESID 94 (N): HA 4.590 4.590 4.865 -0.275 RESID 94 (N): C 174.151 174.151 175.447 -1.296 RESID 94 (N): CA 54.056 54.056 52.256 1.800 RESID 94 (N): CB 38.723 38.723 40.198 -1.475 RESID 94 (N): H 7.269 7.269 7.470 -0.201 RESID 95 (K): N 127.497 127.497 127.163 0.334 RESID 95 (K): HA 3.770 3.770 4.287 -0.517 RESID 95 (K): C 178.959 178.959 178.082 0.877 RESID 95 (K): CA 59.337 59.337 58.650 0.687 RESID 95 (K): CB 32.170 32.170 32.114 0.056 RESID 95 (K): H 8.672 8.672 8.936 -0.264 RESID 96 (E): N 119.409 119.409 119.815 -0.406 RESID 96 (E): HA 3.984 3.984 4.179 -0.195 RESID 96 (E): C 179.574 179.574 178.542 1.032 RESID 96 (E): CA 59.955 59.955 58.469 1.486 RESID 96 (E): CB 29.246 29.246 29.132 0.114 RESID 96 (E): H 7.988 7.988 7.711 0.277 RESID 97 (I): N 122.621 122.621 122.260 0.361 RESID 97 (I): HA 3.224 3.224 3.700 -0.476 RESID 97 (I): C 177.158 177.158 178.130 -0.972 RESID 97 (I): CA 65.787 65.787 65.393 0.394 RESID 97 (I): CB 37.710 37.710 37.785 -0.075 RESID 97 (I): H 8.484 8.484 9.239 -0.755 RESID 98 (Q): N 115.619 115.619 119.484 -3.865 RESID 98 (Q): HA 3.481 3.481 3.910 -0.429 RESID 98 (Q): C 178.097 178.097 177.995 0.102 RESID 98 (Q): CA 58.601 58.601 59.447 -0.846 RESID 98 (Q): CB 28.834 28.834 28.613 0.220 RESID 98 (Q): H 8.046 8.046 8.451 -0.405 RESID 99 (K): N 116.464 116.464 119.340 -2.876 RESID 99 (K): HA 4.125 4.125 4.068 0.057 RESID 99 (K): C 179.740 179.740 179.150 0.590 RESID 99 (K): CA 57.955 57.955 57.995 -0.040 RESID 99 (K): CB 32.054 32.054 31.860 0.194 RESID 99 (K): H 7.578 7.578 7.279 0.299 RESID 100 (L): N 122.576 122.576 120.889 1.687 RESID 100 (L): HA 4.128 4.128 4.128 0.000 RESID 100 (L): C 178.481 178.481 177.696 0.785 RESID 100 (L): CA 57.044 57.044 56.916 0.128 RESID 100 (L): CB 41.883 41.883 42.023 -0.140 RESID 100 (L): H 7.916 7.916 7.910 0.006 RESID 101 (A): N 119.534 119.534 119.411 0.123 RESID 101 (A): HA 3.810 3.810 2.179 1.631 RESID 101 (A): C 177.520 177.520 177.255 0.265 RESID 101 (A): CA 54.772 54.772 53.578 1.194 RESID 101 (A): CB 17.737 17.737 18.360 -0.623 RESID 101 (A): H 8.511 8.511 8.008 0.503 RESID 102 (E): N 113.081 113.081 115.812 -2.731 RESID 102 (E): HA 4.113 4.113 3.965 0.148 RESID 102 (E): C 178.295 178.295 177.184 1.111 RESID 102 (E): CA 58.285 58.285 57.962 0.323 RESID 102 (E): CB 29.952 29.952 29.042 0.910 RESID 102 (E): H 7.039 7.039 7.379 -0.340 RESID 103 (Q): N 116.244 116.244 118.248 -2.004 RESID 103 (Q): HA 4.107 4.107 4.309 -0.202 RESID 103 (Q): C 173.173 173.173 176.088 -2.915 RESID 103 (Q): CA 56.094 56.094 56.922 -0.827 RESID 103 (Q): CB 28.703 28.703 30.718 -2.015 RESID 103 (Q): H 8.167 8.167 7.301 0.866 RESID 104 (F): N 116.822 116.822 115.458 1.364 RESID 104 (F): HA 4.645 4.645 4.867 -0.222 RESID 104 (F): C 177.346 177.346 174.791 2.555 RESID 104 (F): CA 57.254 57.254 55.245 2.009 RESID 104 (F): CB 40.897 40.897 40.187 0.710 RESID 104 (F): H 7.633 7.633 7.142 0.491 RESID 105 (V): N 120.799 120.799 120.764 0.035 RESID 105 (V): HA 3.867 3.867 4.457 -0.590 RESID 105 (V): C 174.191 174.191 175.595 -1.404 RESID 105 (V): CA 63.450 63.450 61.484 1.966 RESID 105 (V): CB 31.566 31.566 32.341 -0.775 RESID 105 (V): H 8.943 8.943 8.514 0.429 RESID 106 (L): N 129.105 129.105 126.883 2.222 RESID 106 (L): HA 4.850 4.850 4.666 0.184 RESID 106 (L): CA 53.854 53.854 53.525 0.329 RESID 106 (L): CB 44.478 44.478 42.840 1.639 RESID 106 (L): H 8.432 8.432 8.660 -0.228 RESID 107 (L): N 123.682 123.682 126.566 -2.884 RESID 107 (L): H 8.298 8.298 8.362 -0.064 RESID 108 (N): N 125.520 125.520 121.795 3.725 RESID 108 (N): CA 51.631 51.631 53.540 -1.909 RESID 108 (N): CB 41.484 41.484 38.889 2.595 RESID 108 (N): H 9.761 9.761 8.375 1.386 RESID 109 (L): N 122.070 122.070 124.217 -2.147 RESID 109 (L): H 8.563 8.563 8.126 0.437 RESID 110 (V): HA 5.100 5.100 3.731 1.369 RESID 110 (V): CA 59.157 59.157 62.579 -3.422 RESID 111 (Y): N 120.641 120.641 123.760 -3.119 RESID 111 (Y): HA 4.569 4.569 4.263 0.306 RESID 111 (Y): C 175.393 175.393 175.742 -0.349 RESID 111 (Y): CA 57.736 57.736 57.934 -0.198 RESID 111 (Y): CB 39.426 39.426 36.750 2.676 RESID 111 (Y): H 8.255 8.255 7.991 0.264 RESID 114 (T): HA 4.180 4.180 4.962 -0.782 RESID 114 (T): CA 61.295 61.295 61.775 -0.480 RESID 114 (T): CB 68.683 68.683 71.900 -3.217 RESID 115 (D): N 121.026 121.026 125.874 -4.848 RESID 115 (D): C 177.959 177.959 177.274 0.685 RESID 115 (D): CA 53.276 53.276 54.125 -0.849 RESID 115 (D): H 7.746 7.746 8.640 -0.894 RESID 116 (K): N 129.056 129.056 126.621 2.435 RESID 116 (K): HA 3.828 3.828 4.095 -0.267 RESID 116 (K): C 179.118 179.118 177.243 1.875 RESID 116 (K): CA 57.957 57.957 58.298 -0.341 RESID 116 (K): CB 31.273 31.273 32.619 -1.346 RESID 116 (K): H 8.873 8.873 8.713 0.161 RESID 117 (H): N 116.887 116.887 118.401 -1.514 RESID 117 (H): HA 4.290 4.290 4.425 -0.135 RESID 117 (H): C 175.622 175.622 176.857 -1.235 RESID 117 (H): CA 57.865 57.865 57.934 -0.068 RESID 117 (H): CB 27.704 27.704 31.132 -3.428 RESID 117 (H): H 8.707 8.707 8.014 0.693 RESID 118 (L): N 113.733 113.733 119.700 -5.967 RESID 118 (L): HA 4.290 4.290 4.166 0.124 RESID 118 (L): C 175.949 175.949 176.221 -0.272 RESID 118 (L): CA 53.982 53.982 56.623 -2.640 RESID 118 (L): CB 41.734 41.734 42.826 -1.092 RESID 118 (L): H 7.332 7.332 8.857 -1.525 RESID 119 (S): N 111.979 111.979 109.556 2.423 RESID 119 (S): HA 4.632 4.632 4.759 -0.127 RESID 119 (S): C 173.830 173.830 172.916 0.914 RESID 119 (S): CA 55.581 55.581 56.829 -1.248 RESID 119 (S): CB 62.367 62.367 63.115 -0.748 RESID 119 (S): H 7.268 7.268 7.977 -0.709 RESID 120 (P): HA 4.384 4.384 4.478 -0.094 RESID 120 (P): C 177.881 177.881 176.281 1.600 RESID 120 (P): CA 65.292 65.292 64.471 0.821 RESID 120 (P): CB 31.942 31.942 31.940 0.002 RESID 121 (D): N 117.614 117.614 117.074 0.540 RESID 121 (D): HA 4.960 4.960 4.555 0.405 RESID 121 (D): C 174.734 174.734 176.680 -1.946 RESID 121 (D): CA 51.999 51.999 53.589 -1.590 RESID 121 (D): CB 40.327 40.327 39.898 0.429 RESID 121 (D): H 8.882 8.882 8.105 0.777 RESID 122 (G): N 106.815 106.815 108.823 -2.008 RESID 122 (G): C 173.401 173.401 174.067 -0.666 RESID 122 (G): CA 43.814 43.814 45.415 -1.601 RESID 122 (G): H 6.973 6.973 7.410 -0.437 RESID 123 (Q): N 118.319 118.319 124.865 -6.546 RESID 123 (Q): HA 3.984 3.984 4.305 -0.321 RESID 123 (Q): C 174.141 174.141 175.404 -1.263 RESID 123 (Q): CA 54.717 54.717 54.925 -0.208 RESID 123 (Q): CB 27.267 27.267 29.554 -2.287 RESID 123 (Q): H 8.224 8.224 8.041 0.183 RESID 124 (Y): N 117.220 117.220 118.782 -1.562 RESID 124 (Y): HA 4.596 4.596 4.342 0.254 RESID 124 (Y): C 173.402 173.402 176.145 -2.743 RESID 124 (Y): CA 54.672 54.672 57.741 -3.069 RESID 124 (Y): CB 38.970 38.970 38.616 0.354 RESID 124 (Y): H 5.954 5.954 7.506 -1.552 RESID 125 (V): N 109.249 109.249 116.033 -6.784 RESID 125 (V): HA 4.572 4.572 4.367 0.205 RESID 125 (V): C 173.254 173.254 175.167 -1.913 RESID 125 (V): CA 57.982 57.982 59.733 -1.750 RESID 125 (V): CB 35.376 35.376 31.372 4.005 RESID 125 (V): H 8.303 8.303 8.215 0.088 RESID 127 (R): HA 5.178 5.178 4.478 0.700 RESID 127 (R): CA 55.689 55.689 56.167 -0.478 RESID 128 (I): N 127.696 127.696 125.375 2.321 RESID 128 (I): HA 5.088 5.088 4.529 0.559 RESID 128 (I): CA 61.063 61.063 60.543 0.520 RESID 128 (I): CB 39.101 39.101 37.173 1.927 RESID 128 (I): H 9.099 9.099 8.788 0.311 RESID 129 (M): N 122.683 122.683 122.621 0.062 RESID 129 (M): C 174.006 174.006 174.527 -0.521 RESID 129 (M): CA 51.503 51.503 53.975 -2.472 RESID 129 (M): CB 34.764 34.764 35.323 -0.559 RESID 129 (M): H 8.496 8.496 8.372 0.124 RESID 130 (F): N 118.014 118.014 115.433 2.581 RESID 130 (F): HA 5.589 5.589 4.756 0.833 RESID 130 (F): C 174.811 174.811 173.729 1.082 RESID 130 (F): CA 56.432 56.432 56.586 -0.154 RESID 130 (F): CB 41.941 41.941 39.746 2.195 RESID 130 (F): H 8.573 8.573 7.627 0.946 RESID 131 (V): N 122.847 122.847 117.353 5.494 RESID 131 (V): HA 4.337 4.337 4.468 -0.131 RESID 131 (V): C 174.303 174.303 174.231 0.072 RESID 131 (V): CA 61.405 61.405 58.949 2.456 RESID 131 (V): CB 34.679 34.679 35.372 -0.693 RESID 131 (V): H 9.855 9.855 8.222 1.633 RESID 132 (D): N 128.042 128.042 118.851 9.191 RESID 132 (D): HA 4.883 4.883 4.902 -0.019 RESID 132 (D): C 174.958 174.958 175.757 -0.799 RESID 132 (D): CA 53.082 53.082 51.213 1.869 RESID 132 (D): CB 45.484 45.484 42.845 2.639 RESID 132 (D): H 8.399 8.399 8.468 -0.069 RESID 133 (P): HA 4.566 4.566 4.273 0.293 RESID 133 (P): C 175.650 175.650 177.356 -1.706 RESID 133 (P): CA 65.207 65.207 64.545 0.662 RESID 133 (P): CB 31.858 31.858 32.073 -0.215 RESID 134 (S): N 111.171 111.171 112.844 -1.673 RESID 134 (S): HA 4.122 4.122 4.285 -0.163 RESID 134 (S): C 175.303 175.303 174.500 0.803 RESID 134 (S): CA 60.237 60.237 59.101 1.136 RESID 134 (S): CB 64.471 64.471 63.419 1.052 RESID 134 (S): H 8.154 8.154 8.770 -0.616 RESID 135 (L): N 118.112 118.112 121.495 -3.383 RESID 135 (L): HA 3.683 3.683 4.107 -0.424 RESID 135 (L): C 175.886 175.886 175.883 0.003 RESID 135 (L): CA 56.548 56.548 55.524 1.024 RESID 135 (L): CB 36.922 36.922 40.417 -3.495 RESID 135 (L): H 9.194 9.194 7.716 1.478 RESID 136 (T): N 116.048 116.048 110.523 5.525 RESID 136 (T): HA 4.191 4.191 4.014 0.177 RESID 136 (T): C 173.771 173.771 173.188 0.583 RESID 136 (T): CA 62.123 62.123 62.791 -0.668 RESID 136 (T): CB 70.407 70.407 69.115 1.292 RESID 136 (T): H 7.022 7.022 7.921 -0.899 RESID 137 (V): N 129.098 129.098 116.270 12.828 RESID 137 (V): HA 3.874 3.874 4.414 -0.540 RESID 137 (V): C 177.079 177.079 175.733 1.346 RESID 137 (V): CA 64.163 64.163 59.083 5.080 RESID 137 (V): CB 31.858 31.858 34.963 -3.105 RESID 137 (V): H 9.039 9.039 7.757 1.282 RESID 138 (R): N 128.421 128.421 122.132 6.289 RESID 138 (R): HA 4.724 4.724 4.436 0.288 RESID 138 (R): C 177.315 177.315 176.055 1.260 RESID 138 (R): CA 50.845 50.845 54.382 -3.537 RESID 138 (R): CB 25.210 25.210 27.518 -2.308 RESID 138 (R): H 9.355 9.355 8.693 0.662 RESID 139 (A): N 130.638 130.638 127.362 3.276 RESID 139 (A): HA 4.128 4.128 3.725 0.403 RESID 139 (A): C 170.819 170.819 178.302 -7.483 RESID 139 (A): CA 53.517 53.517 54.526 -1.009 RESID 139 (A): CB 18.047 18.047 17.549 0.498 RESID 139 (A): H 8.340 8.340 8.063 0.277 RESID 140 (D): N 113.599 113.599 119.586 -5.987 RESID 140 (D): HA 4.356 4.356 4.295 0.061 RESID 140 (D): C 175.173 175.173 176.540 -1.367 RESID 140 (D): CA 54.097 54.097 56.430 -2.333 RESID 140 (D): CB 39.219 39.219 40.431 -1.212 RESID 140 (D): H 9.653 9.653 8.129 1.524 RESID 141 (I): N 122.867 122.867 120.651 2.216 RESID 141 (I): HA 4.332 4.332 4.018 0.314 RESID 141 (I): C 174.778 174.778 175.735 -0.957 RESID 141 (I): CA 62.464 62.464 62.248 0.216 RESID 141 (I): CB 36.210 36.210 38.445 -2.235 RESID 141 (I): H 7.541 7.541 7.935 -0.394 RESID 142 (T): N 117.525 117.525 117.996 -0.471 RESID 142 (T): HA 4.721 4.721 4.623 0.098 RESID 142 (T): C 175.898 175.898 174.732 1.166 RESID 142 (T): CA 59.199 59.199 60.450 -1.251 RESID 142 (T): CB 71.817 71.817 71.019 0.798 RESID 142 (T): H 7.816 7.816 7.970 -0.154 RESID 143 (G): N 109.853 109.853 109.195 0.658 RESID 143 (G): C 174.389 174.389 173.749 0.640 RESID 143 (G): CA 44.291 44.291 45.036 -0.745 RESID 143 (G): H 8.891 8.891 8.603 0.288 RESID 144 (R): N 116.076 116.076 121.930 -5.854 RESID 144 (R): HA 4.006 4.006 4.424 -0.418 RESID 144 (R): C 176.521 176.521 175.099 1.422 RESID 144 (R): CA 55.989 55.989 55.642 0.347 RESID 144 (R): CB 30.851 30.851 32.129 -1.278 RESID 144 (R): H 8.108 8.108 8.213 -0.105 RESID 145 (Y): N 123.010 123.010 118.417 4.593 RESID 145 (Y): HA 4.506 4.506 4.779 -0.273 RESID 145 (Y): C 178.395 178.395 175.532 2.863 RESID 145 (Y): CA 57.217 57.217 57.740 -0.524 RESID 145 (Y): CB 37.232 37.232 38.551 -1.319 RESID 145 (Y): H 8.825 8.825 8.309 0.516 RESID 146 (S): N 120.152 120.152 117.117 3.035 RESID 146 (S): HA 3.948 3.948 4.342 -0.394 RESID 146 (S): C 174.939 174.939 175.261 -0.322 RESID 146 (S): CA 60.850 60.850 60.424 0.426 RESID 146 (S): CB 62.776 62.776 63.713 -0.937 RESID 146 (S): H 8.616 8.616 8.336 0.280 RESID 147 (N): N 116.146 116.146 116.318 -0.172 RESID 147 (N): HA 4.558 4.558 4.770 -0.212 RESID 147 (N): C 173.693 173.693 174.625 -0.932 RESID 147 (N): CA 53.209 53.209 53.417 -0.208 RESID 147 (N): CB 37.534 37.534 39.310 -1.776 RESID 147 (N): H 8.374 8.374 8.212 0.162 RESID 148 (R): N 121.673 121.673 121.469 0.204 RESID 148 (R): HA 4.226 4.226 4.614 -0.388 RESID 148 (R): C 176.358 176.358 174.528 1.830 RESID 148 (R): CA 55.251 55.251 55.779 -0.528 RESID 148 (R): CB 30.973 30.973 31.764 -0.791 RESID 148 (R): H 6.782 6.782 8.048 -1.266 RESID 149 (L): N 125.966 125.966 123.661 2.305 RESID 149 (L): HA 3.776 3.776 4.084 -0.308 RESID 149 (L): C 175.787 175.787 175.844 -0.057 RESID 149 (L): CA 57.640 57.640 55.230 2.410 RESID 149 (L): CB 43.153 43.153 42.271 0.882 RESID 149 (L): H 9.976 9.976 8.654 1.322 RESID 150 (Y): N 115.137 115.137 118.209 -3.072 RESID 150 (Y): HA 4.947 4.947 4.636 0.311 RESID 150 (Y): C 174.449 174.449 174.982 -0.533 RESID 150 (Y): CA 55.986 55.986 56.351 -0.365 RESID 150 (Y): CB 38.660 38.660 39.234 -0.574 RESID 150 (Y): H 8.272 8.272 7.803 0.469 RESID 151 (A): N 121.349 121.349 127.742 -6.393 RESID 151 (A): HA 5.086 5.086 5.101 -0.015 RESID 151 (A): C 177.541 177.541 175.565 1.976 RESID 151 (A): CA 51.614 51.614 51.029 0.585 RESID 151 (A): CB 21.262 21.262 21.772 -0.510 RESID 151 (A): H 7.515 7.515 8.415 -0.900 RESID 152 (Y): N 115.287 115.287 112.659 2.628 RESID 152 (Y): HA 4.693 4.693 4.768 -0.075 RESID 152 (Y): C 173.749 173.749 173.424 0.325 RESID 152 (Y): CA 58.142 58.142 58.569 -0.427 RESID 152 (Y): CB 42.827 42.827 40.533 2.294 RESID 152 (Y): H 6.916 6.916 9.377 -2.461 RESID 153 (E): N 122.624 122.624 120.356 2.268 RESID 153 (E): HA 4.951 4.951 4.676 0.275 RESID 153 (E): C 175.895 175.895 175.262 0.633 RESID 153 (E): CA 54.029 54.029 52.521 1.508 RESID 153 (E): CB 29.513 29.513 29.691 -0.178 RESID 153 (E): H 9.508 9.508 7.929 1.579 RESID 154 (P): HA 4.119 4.119 4.080 0.039 RESID 154 (P): C 176.457 176.457 177.278 -0.821 RESID 154 (P): CA 66.240 66.240 65.609 0.631 RESID 154 (P): CB 31.682 31.682 31.562 0.120 RESID 155 (A): N 114.721 114.721 119.494 -4.773 RESID 155 (A): HA 4.372 4.372 4.248 0.124 RESID 155 (A): C 178.528 178.528 177.493 1.035 RESID 155 (A): CA 53.148 53.148 52.891 0.257 RESID 155 (A): CB 18.782 18.782 19.085 -0.303 RESID 155 (A): H 7.697 7.697 8.705 -1.008 RESID 156 (D): N 117.502 117.502 115.879 1.623 RESID 156 (D): HA 5.154 5.154 4.897 0.257 RESID 156 (D): C 176.756 176.756 176.827 -0.071 RESID 156 (D): CA 54.742 54.742 53.201 1.541 RESID 156 (D): CB 42.326 42.326 39.805 2.521 RESID 156 (D): H 8.493 8.493 8.138 0.355 RESID 157 (T): N 111.372 111.372 113.174 -1.802 RESID 157 (T): HA 3.738 3.738 4.164 -0.426 RESID 157 (T): C 176.023 176.023 176.050 -0.027 RESID 157 (T): CA 66.673 66.673 65.269 1.404 RESID 157 (T): CB 67.967 67.967 68.447 -0.480 RESID 157 (T): H 7.428 7.428 7.535 -0.107 RESID 158 (A): N 123.853 123.853 125.178 -1.325 RESID 158 (A): HA 4.133 4.133 4.203 -0.070 RESID 158 (A): C 179.987 179.987 179.271 0.716 RESID 158 (A): CA 55.545 55.545 54.835 0.710 RESID 158 (A): CB 17.458 17.458 18.011 -0.552 RESID 158 (A): H 8.663 8.663 8.237 0.426 RESID 159 (L): N 121.199 121.199 120.186 1.013 RESID 159 (L): HA 4.229 4.229 4.196 0.033 RESID 159 (L): C 178.342 178.342 178.400 -0.058 RESID 159 (L): CA 57.329 57.329 57.334 -0.005 RESID 159 (L): CB 41.956 41.956 41.362 0.594 RESID 159 (L): H 7.444 7.444 7.547 -0.103 RESID 160 (L): N 119.836 119.836 120.324 -0.488 RESID 160 (L): HA 3.963 3.963 4.023 -0.060 RESID 160 (L): C 178.168 178.168 178.922 -0.754 RESID 160 (L): CA 58.475 58.475 57.944 0.531 RESID 160 (L): CB 40.915 40.915 41.073 -0.158 RESID 160 (L): H 8.430 8.430 7.707 0.723 RESID 161 (L): N 120.046 120.046 119.623 0.423 RESID 161 (L): HA 4.000 4.000 4.114 -0.114 RESID 161 (L): C 178.848 178.848 178.274 0.574 RESID 161 (L): CA 58.524 58.524 57.881 0.643 RESID 161 (L): CB 42.005 42.005 40.924 1.081 RESID 161 (L): H 8.127 8.127 7.883 0.244 RESID 162 (D): N 119.057 119.057 119.885 -0.828 RESID 162 (D): HA 4.267 4.267 4.219 0.048 RESID 162 (D): C 179.299 179.299 178.414 0.885 RESID 162 (D): CA 57.699 57.699 57.525 0.174 RESID 162 (D): CB 40.564 40.564 40.839 -0.275 RESID 162 (D): H 7.872 7.872 7.918 -0.046 RESID 163 (N): N 122.268 122.268 117.609 4.659 RESID 163 (N): HA 4.423 4.423 4.271 0.152 RESID 163 (N): C 177.256 177.256 177.183 0.073 RESID 163 (N): CA 54.502 54.502 55.334 -0.832 RESID 163 (N): CB 36.821 36.821 38.155 -1.334 RESID 163 (N): H 8.711 8.711 8.114 0.597 RESID 164 (M): N 122.448 122.448 118.491 3.957 RESID 164 (M): HA 3.583 3.583 3.657 -0.074 RESID 164 (M): C 178.272 178.272 177.435 0.837 RESID 164 (M): CA 59.617 59.617 58.623 0.994 RESID 164 (M): CB 34.481 34.481 32.445 2.036 RESID 164 (M): H 8.704 8.704 7.290 1.414 RESID 165 (K): N 117.243 117.243 118.219 -0.976 RESID 165 (K): HA 3.869 3.869 4.055 -0.186 RESID 165 (K): C 180.050 180.050 179.288 0.762 RESID 165 (K): CA 60.517 60.517 58.689 1.828 RESID 165 (K): CB 31.836 31.836 32.428 -0.592 RESID 165 (K): H 7.767 7.767 7.690 0.077 RESID 166 (K): N 120.486 120.486 118.990 1.496 RESID 166 (K): HA 3.853 3.853 4.114 -0.261 RESID 166 (K): C 179.232 179.232 178.431 0.801 RESID 166 (K): CA 60.171 60.171 58.721 1.450 RESID 166 (K): CB 32.783 32.783 32.361 0.422 RESID 166 (K): H 7.914 7.914 7.448 0.466 RESID 167 (A): N 122.426 122.426 119.840 2.586 RESID 167 (A): HA 3.625 3.625 4.390 -0.765 RESID 167 (A): C 177.616 177.616 177.808 -0.192 RESID 167 (A): CA 54.246 54.246 53.641 0.605 RESID 167 (A): CB 18.261 18.261 18.543 -0.282 RESID 167 (A): H 7.801 7.801 7.243 0.558 RESID 168 (L): N 113.735 113.735 116.555 -2.820 RESID 168 (L): HA 3.747 3.747 4.431 -0.684 RESID 168 (L): C 177.322 177.322 176.710 0.612 RESID 168 (L): CA 55.892 55.892 55.269 0.623 RESID 168 (L): CB 42.159 42.159 43.007 -0.848 RESID 168 (L): H 7.010 7.010 7.153 -0.143 RESID 169 (K): N 123.034 123.034 120.724 2.310 RESID 169 (K): HA 4.331 4.331 4.449 -0.118 RESID 169 (K): C 174.307 174.307 175.136 -0.829 RESID 169 (K): CA 55.382 55.382 54.484 0.898 RESID 169 (K): CB 29.718 29.718 31.669 -1.951 RESID 169 (K): H 7.202 7.202 7.336 -0.134 RESID 170 (L): N 120.490 120.490 123.377 -2.887 RESID 170 (L): HA 3.980 3.980 4.444 -0.464 RESID 170 (L): C 178.427 178.427 176.736 1.691 RESID 170 (L): CA 54.884 54.884 54.425 0.459 RESID 170 (L): CB 40.903 40.903 39.663 1.240 RESID 170 (L): H 7.334 7.334 8.358 -1.024 RESID 171 (L): N 120.084 120.084 119.870 0.214 RESID 171 (L): HA 4.040 4.040 4.793 -0.753 RESID 171 (L): C 178.231 178.231 177.233 0.998 RESID 171 (L): CA 55.750 55.750 55.380 0.370 RESID 171 (L): CB 41.734 41.734 42.476 -0.742 RESID 171 (L): H 8.614 8.614 7.830 0.784 RESID 172 (K): N 121.059 121.059 117.107 3.952 RESID 172 (K): HA 4.333 4.333 4.425 -0.092 RESID 172 (K): C 174.388 174.388 176.501 -2.113 RESID 172 (K): CA 55.903 55.903 56.773 -0.870 RESID 172 (K): CB 32.681 32.681 32.794 -0.112 RESID 172 (K): H 8.468 8.468 8.164 0.304 RESID 173 (T): N 116.267 116.267 108.595 7.672 RESID 173 (T): HA 4.261 4.261 4.519 -0.258 RESID 173 (T): C 174.267 174.267 175.468 -1.201 RESID 173 (T): CA 61.867 61.867 62.129 -0.262 RESID 173 (T): CB 69.848 69.848 69.933 -0.085 RESID 173 (T): H 8.095 8.095 7.455 0.640 RESID 174 (E): N 123.648 123.648 122.741 0.907 RESID 174 (E): HA 4.288 4.288 4.263 0.025 RESID 174 (E): C 175.178 175.178 177.053 -1.875 RESID 174 (E): CA 56.205 56.205 58.544 -2.339 RESID 174 (E): CB 30.353 30.353 30.067 0.286 RESID 174 (E): H 8.293 8.293 8.309 -0.016 N HA C CA CB H RESID 53 (I): ----- ----- ----- ----- -3.071 ----- RESID 58 (Y): ----- 0.028 -0.337 -2.695 -0.692 ----- RESID 59 (E): -1.649 ----- ----- 1.333 0.491 0.125 RESID 60 (A): -0.316 ----- ----- 0.124 0.479 -0.623 RESID 61 (A): 0.864 -0.239 ----- 0.473 0.660 0.719 RESID 62 (L): -0.796 -0.484 -7.263 -0.184 0.382 0.370 RESID 63 (Y): -2.492 -0.038 1.754 -0.474 -0.601 -0.691 RESID 64 (K): 0.394 -0.414 -3.024 0.171 -0.154 0.182 RESID 65 (S): 1.749 0.060 0.289 -0.616 1.446 -0.125 RESID 66 (K): -4.244 0.027 1.285 0.345 0.170 0.415 RESID 67 (T): 1.684 -0.414 0.790 1.545 0.869 0.481 RESID 68 (S): -1.899 -0.019 -0.137 -0.323 1.232 0.372 RESID 69 (N): -4.478 -0.186 -0.551 -0.080 0.899 0.081 RESID 70 (K): -0.255 -0.211 ----- -0.195 0.418 0.124 RESID 71 (P): ----- 0.097 -3.541 -1.030 -0.474 ----- RESID 72 (L): -0.300 0.633 -0.458 -1.008 1.386 1.033 RESID 73 (M): 3.697 ----- -2.478 0.460 -0.761 0.681 RESID 74 (I): -0.172 0.383 1.030 -1.401 2.249 0.596 RESID 75 (I): -0.297 -0.837 0.677 -0.025 0.233 -0.309 RESID 76 (H): 4.879 ----- ----- 2.130 -3.196 0.365 RESID 77 (H): ----- 0.038 -3.315 0.077 1.950 ----- RESID 78 (L): -7.244 0.105 1.083 -0.571 2.942 -0.794 RESID 79 (D): 0.180 0.065 1.426 1.454 -0.026 0.504 RESID 80 (E): -1.578 0.026 -0.890 -1.138 -0.780 0.850 RESID 81 (C): 8.050 0.157 2.585 0.589 3.141 0.123 RESID 82 (P): ----- 0.086 ----- 0.818 0.272 ----- RESID 83 (H): 2.626 0.013 1.790 1.929 -1.251 0.565 RESID 84 (S): 11.360 0.164 -0.317 2.095 2.450 2.351 RESID 85 (Q): -1.719 -0.365 0.474 -0.228 -0.633 0.142 RESID 86 (A): -1.132 0.059 1.114 0.024 0.403 -0.308 RESID 87 (L): 0.234 0.229 ----- 0.629 0.344 0.472 RESID 88 (K): 0.804 ----- ----- ----- ----- 0.236 RESID 89 (K): -4.281 -0.263 -0.486 0.314 0.469 -0.940 RESID 90 (V): -5.449 0.293 1.050 -0.784 0.294 -0.694 RESID 91 (F): 7.254 -0.460 -0.409 2.906 3.689 1.647 RESID 92 (A): -1.129 -0.116 2.553 0.913 -0.328 1.152 RESID 93 (E): -5.449 -0.244 0.480 0.394 0.501 -0.593 RESID 94 (N): 1.514 -0.275 -1.296 1.800 -1.475 -0.201 RESID 95 (K): 0.334 -0.517 0.877 0.687 0.056 -0.264 RESID 96 (E): -0.406 -0.195 1.032 1.486 0.114 0.277 RESID 97 (I): 0.361 -0.476 -0.972 0.394 -0.075 -0.755 RESID 98 (Q): -3.865 -0.429 0.102 -0.846 0.220 -0.405 RESID 99 (K): -2.876 0.057 0.590 -0.040 0.194 0.299 RESID 100 (L): 1.687 0.000 0.785 0.128 -0.140 0.006 RESID 101 (A): 0.123 1.631 0.265 1.194 -0.623 0.503 RESID 102 (E): -2.731 0.148 1.111 0.323 0.910 -0.340 RESID 103 (Q): -2.004 -0.202 -2.915 -0.827 -2.015 0.866 RESID 104 (F): 1.364 -0.222 2.555 2.009 0.710 0.491 RESID 105 (V): 0.035 -0.590 -1.404 1.966 -0.775 0.429 RESID 106 (L): 2.222 0.184 ----- 0.329 1.639 -0.228 RESID 107 (L): -2.884 ----- ----- ----- ----- -0.064 RESID 108 (N): 3.725 ----- ----- -1.909 2.595 1.386 RESID 109 (L): -2.147 ----- ----- ----- ----- 0.437 RESID 110 (V): ----- 1.369 ----- -3.422 ----- ----- RESID 111 (Y): -3.119 0.306 -0.349 -0.198 2.676 0.264 RESID 114 (T): ----- -0.782 ----- -0.480 -3.217 ----- RESID 115 (D): -4.848 ----- 0.685 -0.849 ----- -0.894 RESID 116 (K): 2.435 -0.267 1.875 -0.341 -1.346 0.161 RESID 117 (H): -1.514 -0.135 -1.235 -0.068 -3.428 0.693 RESID 118 (L): -5.967 0.124 -0.272 -2.640 -1.092 -1.525 RESID 119 (S): 2.423 -0.127 0.914 -1.248 -0.748 -0.709 RESID 120 (P): ----- -0.094 1.600 0.821 0.002 ----- RESID 121 (D): 0.540 0.405 -1.946 -1.590 0.429 0.777 RESID 122 (G): -2.008 ----- -0.666 -1.601 ----- -0.437 RESID 123 (Q): -6.546 -0.321 -1.263 -0.208 -2.287 0.183 RESID 124 (Y): -1.562 0.254 -2.743 -3.069 0.354 -1.552 RESID 125 (V): -6.784 0.205 -1.913 -1.750 4.005 0.088 RESID 127 (R): ----- 0.700 ----- -0.478 ----- ----- RESID 128 (I): 2.321 0.559 ----- 0.520 1.927 0.311 RESID 129 (M): 0.062 ----- -0.521 -2.472 -0.559 0.124 RESID 130 (F): 2.581 0.833 1.082 -0.154 2.195 0.946 RESID 131 (V): 5.494 -0.131 0.072 2.456 -0.693 1.633 RESID 132 (D): 9.191 -0.019 -0.799 1.869 2.639 -0.069 RESID 133 (P): ----- 0.293 -1.706 0.662 -0.215 ----- RESID 134 (S): -1.673 -0.163 0.803 1.136 1.052 -0.616 RESID 135 (L): -3.383 -0.424 0.003 1.024 -3.495 1.478 RESID 136 (T): 5.525 0.177 0.583 -0.668 1.292 -0.899 RESID 137 (V): 12.828 -0.540 1.346 5.080 -3.105 1.282 RESID 138 (R): 6.289 0.288 1.260 -3.537 -2.308 0.662 RESID 139 (A): 3.276 0.403 -7.483 -1.009 0.498 0.277 RESID 140 (D): -5.987 0.061 -1.367 -2.333 -1.212 1.524 RESID 141 (I): 2.216 0.314 -0.957 0.216 -2.235 -0.394 RESID 142 (T): -0.471 0.098 1.166 -1.251 0.798 -0.154 RESID 143 (G): 0.658 ----- 0.640 -0.745 ----- 0.288 RESID 144 (R): -5.854 -0.418 1.422 0.347 -1.278 -0.105 RESID 145 (Y): 4.593 -0.273 2.863 -0.524 -1.319 0.516 RESID 146 (S): 3.035 -0.394 -0.322 0.426 -0.937 0.280 RESID 147 (N): -0.172 -0.212 -0.932 -0.208 -1.776 0.162 RESID 148 (R): 0.204 -0.388 1.830 -0.528 -0.791 -1.266 RESID 149 (L): 2.305 -0.308 -0.057 2.410 0.882 1.322 RESID 150 (Y): -3.072 0.311 -0.533 -0.365 -0.574 0.469 RESID 151 (A): -6.393 -0.015 1.976 0.585 -0.510 -0.900 RESID 152 (Y): 2.628 -0.075 0.325 -0.427 2.294 -2.461 RESID 153 (E): 2.268 0.275 0.633 1.508 -0.178 1.579 RESID 154 (P): ----- 0.039 -0.821 0.631 0.120 ----- RESID 155 (A): -4.773 0.124 1.035 0.257 -0.303 -1.008 RESID 156 (D): 1.623 0.257 -0.071 1.541 2.521 0.355 RESID 157 (T): -1.802 -0.426 -0.027 1.404 -0.480 -0.107 RESID 158 (A): -1.325 -0.070 0.716 0.710 -0.552 0.426 RESID 159 (L): 1.013 0.033 -0.058 -0.005 0.594 -0.103 RESID 160 (L): -0.488 -0.060 -0.754 0.531 -0.158 0.723 RESID 161 (L): 0.423 -0.114 0.574 0.643 1.081 0.244 RESID 162 (D): -0.828 0.048 0.885 0.174 -0.275 -0.046 RESID 163 (N): 4.659 0.152 0.073 -0.832 -1.334 0.597 RESID 164 (M): 3.957 -0.074 0.837 0.994 2.036 1.414 RESID 165 (K): -0.976 -0.186 0.762 1.828 -0.592 0.077 RESID 166 (K): 1.496 -0.261 0.801 1.450 0.422 0.466 RESID 167 (A): 2.586 -0.765 -0.192 0.605 -0.282 0.558 RESID 168 (L): -2.820 -0.684 0.612 0.623 -0.848 -0.143 RESID 169 (K): 2.310 -0.118 -0.829 0.898 -1.951 -0.134 RESID 170 (L): -2.887 -0.464 1.691 0.459 1.240 -1.024 RESID 171 (L): 0.214 -0.753 0.998 0.370 -0.742 0.784 RESID 172 (K): 3.952 -0.092 -2.113 -0.870 -0.112 0.304 RESID 173 (T): 7.672 -0.258 -1.201 -0.262 -0.085 0.640 RESID 174 (E): 0.907 0.025 -1.875 -2.339 0.286 -0.016 DATA CS_STAT_INFO N RMS: 3.846 ppm Count: 105 Average Difference: -0.105 +/- 3.863 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 107 Average Difference: 0.043 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 1.697 ppm Count: 98 Average Difference: 0.072 +/- 1.704 ppm DATA CS_STAT_INFO CA RMS: 1.369 ppm Count: 112 Average Difference: -0.068 +/- 1.374 ppm DATA CS_STAT_INFO CB RMS: 1.505 ppm Count: 108 Average Difference: -0.058 +/- 1.511 ppm DATA CS_STAT_INFO HN RMS: 0.789 ppm Count: 105 Average Difference: -0.154 +/- 0.778 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 52 (L): N 120.529 120.529 120.924 -0.395 RESID 52 (L): HA 4.317 4.317 4.512 -0.195 RESID 52 (L): CA 53.456 53.456 54.159 -0.703 RESID 52 (L): CB 42.494 42.494 42.866 -0.372 RESID 52 (L): H 7.103 7.103 7.845 -0.742 RESID 53 (I): CB 36.458 36.458 37.354 -0.896 RESID 58 (Y): HA 4.359 4.359 4.114 0.245 RESID 58 (Y): C 176.387 176.387 176.892 -0.505 RESID 58 (Y): CA 59.597 59.597 61.640 -2.043 RESID 58 (Y): CB 38.572 38.572 38.790 -0.218 RESID 59 (E): N 117.335 117.335 119.863 -2.528 RESID 59 (E): CA 60.871 60.871 59.756 1.115 RESID 59 (E): CB 28.494 28.494 29.212 -0.718 RESID 59 (E): H 9.191 9.191 8.838 0.353 RESID 60 (A): N 120.861 120.861 121.356 -0.495 RESID 60 (A): CA 54.555 54.555 54.520 0.035 RESID 60 (A): CB 18.528 18.528 18.013 0.515 RESID 60 (A): H 7.688 7.688 7.491 0.197 RESID 61 (A): N 123.402 123.402 121.877 1.525 RESID 61 (A): HA 3.900 3.900 3.915 -0.015 RESID 61 (A): CA 55.346 55.346 54.972 0.374 RESID 61 (A): CB 19.104 19.104 18.043 1.061 RESID 61 (A): H 8.225 8.225 7.421 0.804 RESID 62 (L): N 118.742 118.742 118.601 0.141 RESID 62 (L): HA 3.700 3.700 3.765 -0.065 RESID 62 (L): C 171.911 171.911 179.235 -7.324 RESID 62 (L): CA 57.654 57.654 57.851 -0.197 RESID 62 (L): CB 41.905 41.905 41.733 0.172 RESID 62 (L): H 8.336 8.336 7.669 0.667 RESID 63 (Y): N 117.594 117.594 119.270 -1.676 RESID 63 (Y): HA 4.007 4.007 4.069 -0.062 RESID 63 (Y): C 179.075 179.075 177.485 1.590 RESID 63 (Y): CA 61.769 61.769 61.548 0.221 RESID 63 (Y): CB 38.071 38.071 38.337 -0.266 RESID 63 (Y): H 7.279 7.279 7.684 -0.405 RESID 64 (K): N 121.077 121.077 119.914 1.163 RESID 64 (K): HA 3.663 3.663 3.912 -0.249 RESID 64 (K): C 176.394 176.394 179.398 -3.004 RESID 64 (K): CA 59.230 59.230 58.288 0.941 RESID 64 (K): CB 32.573 32.573 31.658 0.915 RESID 64 (K): H 8.472 8.472 8.486 -0.014 RESID 65 (S): N 117.933 117.933 115.148 2.785 RESID 65 (S): HA 4.160 4.160 4.188 -0.028 RESID 65 (S): C 176.518 176.518 175.964 0.554 RESID 65 (S): CA 61.706 61.706 62.161 -0.455 RESID 65 (S): CB 64.022 64.022 62.663 1.359 RESID 65 (S): H 8.500 8.500 8.658 -0.158 RESID 66 (K): N 117.248 117.248 122.307 -5.059 RESID 66 (K): HA 4.301 4.301 4.087 0.214 RESID 66 (K): C 179.721 179.721 178.008 1.713 RESID 66 (K): CA 59.165 59.165 58.972 0.193 RESID 66 (K): CB 32.372 32.372 32.507 -0.135 RESID 66 (K): H 8.020 8.020 7.708 0.312 RESID 67 (T): N 109.772 109.772 109.502 0.270 RESID 67 (T): HA 3.883 3.883 4.262 -0.379 RESID 67 (T): C 176.237 176.237 175.910 0.327 RESID 67 (T): CA 64.813 64.813 63.942 0.871 RESID 67 (T): CB 69.445 69.445 68.955 0.490 RESID 67 (T): H 7.844 7.844 7.640 0.204 RESID 68 (S): N 115.610 115.610 116.288 -0.678 RESID 68 (S): HA 4.369 4.369 4.488 -0.119 RESID 68 (S): C 174.628 174.628 173.377 1.251 RESID 68 (S): CA 59.242 59.242 58.312 0.930 RESID 68 (S): CB 65.166 65.166 63.915 1.251 RESID 68 (S): H 8.047 8.047 7.364 0.683 RESID 69 (N): N 110.215 110.215 119.193 -8.978 RESID 69 (N): HA 4.181 4.181 4.339 -0.158 RESID 69 (N): C 173.253 173.253 173.633 -0.380 RESID 69 (N): CA 54.302 54.302 54.299 0.003 RESID 69 (N): CB 38.506 38.506 37.062 1.444 RESID 69 (N): H 8.061 8.061 7.689 0.372 RESID 70 (K): N 117.312 117.312 120.544 -3.232 RESID 70 (K): HA 4.676 4.676 4.792 -0.116 RESID 70 (K): CA 53.385 53.385 52.807 0.578 RESID 70 (K): CB 34.049 34.049 34.039 0.010 RESID 70 (K): H 7.589 7.589 8.174 -0.585 RESID 71 (P): HA 4.371 4.371 4.618 -0.247 RESID 71 (P): C 172.189 172.189 175.641 -3.452 RESID 71 (P): CA 62.356 62.356 62.722 -0.366 RESID 71 (P): CB 31.785 31.785 32.428 -0.643 RESID 72 (L): N 122.894 122.894 123.039 -0.145 RESID 72 (L): HA 5.392 5.392 4.672 0.720 RESID 72 (L): C 174.422 174.422 175.857 -1.435 RESID 72 (L): CA 52.656 52.656 54.345 -1.689 RESID 72 (L): CB 45.220 45.220 43.041 2.179 RESID 72 (L): H 8.936 8.936 8.579 0.357 RESID 73 (M): N 128.922 128.922 124.672 4.250 RESID 73 (M): C 172.488 172.488 174.397 -1.909 RESID 73 (M): CA 54.806 54.806 54.226 0.580 RESID 73 (M): CB 35.127 35.127 34.109 1.018 RESID 73 (M): H 8.965 8.965 8.552 0.413 RESID 74 (I): N 124.016 124.016 128.834 -4.818 RESID 74 (I): HA 4.819 4.819 4.211 0.608 RESID 74 (I): C 175.018 175.018 173.472 1.546 RESID 74 (I): CA 59.688 59.688 59.760 -0.072 RESID 74 (I): CB 40.407 40.407 38.849 1.558 RESID 74 (I): H 8.727 8.727 7.712 1.015 RESID 75 (I): N 126.837 126.837 130.663 -3.826 RESID 75 (I): HA 4.038 4.038 4.242 -0.204 RESID 75 (I): C 175.282 175.282 174.201 1.081 RESID 75 (I): CA 60.408 60.408 59.268 1.140 RESID 75 (I): CB 40.028 40.028 37.312 2.716 RESID 75 (I): H 8.587 8.587 8.143 0.444 RESID 76 (H): N 128.633 128.633 126.703 1.930 RESID 76 (H): CA 56.453 56.453 54.621 1.832 RESID 76 (H): CB 29.368 29.368 33.539 -4.171 RESID 76 (H): H 9.145 9.145 8.010 1.135 RESID 77 (H): HA 4.822 4.822 5.036 -0.214 RESID 77 (H): C 170.942 170.942 174.179 -3.237 RESID 77 (H): CA 54.441 54.441 53.874 0.567 RESID 77 (H): CB 34.768 34.768 33.694 1.074 RESID 78 (L): N 114.526 114.526 120.748 -6.222 RESID 78 (L): HA 4.540 4.540 4.623 -0.083 RESID 78 (L): C 177.855 177.855 177.179 0.676 RESID 78 (L): CA 54.020 54.020 53.351 0.669 RESID 78 (L): CB 46.643 46.643 44.799 1.844 RESID 78 (L): H 7.077 7.077 8.652 -1.575 RESID 79 (D): N 123.675 123.675 119.822 3.853 RESID 79 (D): HA 4.452 4.452 4.535 -0.083 RESID 79 (D): C 177.872 177.872 176.810 1.062 RESID 79 (D): CA 57.458 57.458 55.762 1.696 RESID 79 (D): CB 40.739 40.739 41.045 -0.306 RESID 79 (D): H 8.783 8.783 8.707 0.076 RESID 80 (E): N 115.578 115.578 120.370 -4.792 RESID 80 (E): HA 4.156 4.156 4.368 -0.212 RESID 80 (E): C 175.108 175.108 175.460 -0.352 RESID 80 (E): CA 56.661 56.661 56.094 0.567 RESID 80 (E): CB 28.604 28.604 28.080 0.524 RESID 80 (E): H 9.146 9.146 8.986 0.160 RESID 81 (C): N 125.642 125.642 118.102 7.540 RESID 81 (C): HA 4.814 4.814 4.704 0.110 RESID 81 (C): C 175.453 175.453 172.268 3.185 RESID 81 (C): CA 56.298 56.298 55.298 1.000 RESID 81 (C): CB 30.378 30.378 29.487 0.891 RESID 81 (C): H 7.146 7.146 7.448 -0.302 RESID 82 (P): HA 4.311 4.311 4.272 0.039 RESID 82 (P): CA 64.536 64.536 63.569 0.967 RESID 82 (P): CB 32.069 32.069 31.891 0.178 RESID 83 (H): N 124.416 124.416 122.111 2.305 RESID 83 (H): HA 4.511 4.511 4.403 0.108 RESID 83 (H): C 178.820 178.820 177.298 1.522 RESID 83 (H): CA 59.042 59.042 56.788 2.254 RESID 83 (H): CB 28.921 28.921 30.517 -1.596 RESID 83 (H): H 8.936 8.936 8.289 0.647 RESID 84 (S): N 129.973 129.973 118.305 11.668 RESID 84 (S): HA 4.152 4.152 3.928 0.224 RESID 84 (S): C 175.397 175.397 175.792 -0.395 RESID 84 (S): CA 63.873 63.873 62.423 1.450 RESID 84 (S): CB 65.516 65.516 63.073 2.443 RESID 84 (S): H 11.408 11.408 9.070 2.338 RESID 85 (Q): N 118.214 118.214 119.964 -1.750 RESID 85 (Q): HA 3.701 3.701 4.119 -0.418 RESID 85 (Q): C 178.213 178.213 177.710 0.503 RESID 85 (Q): CA 58.201 58.201 58.231 -0.030 RESID 85 (Q): CB 27.294 27.294 28.089 -0.795 RESID 85 (Q): H 8.192 8.192 8.160 0.032 RESID 86 (A): N 121.790 121.790 122.591 -0.801 RESID 86 (A): HA 4.099 4.099 4.141 -0.042 RESID 86 (A): C 180.512 180.512 179.277 1.235 RESID 86 (A): CA 54.742 54.742 54.570 0.172 RESID 86 (A): CB 18.559 18.559 18.378 0.181 RESID 86 (A): H 7.748 7.748 8.466 -0.718 RESID 87 (L): N 118.528 118.528 119.628 -1.100 RESID 87 (L): HA 4.076 4.076 3.887 0.189 RESID 87 (L): CA 57.266 57.266 56.668 0.598 RESID 87 (L): CB 41.947 41.947 41.425 0.522 RESID 87 (L): H 7.918 7.918 7.401 0.517 RESID 88 (K): N 120.398 120.398 119.506 0.892 RESID 88 (K): H 7.932 7.932 8.042 -0.110 RESID 89 (K): N 115.219 115.219 119.217 -3.998 RESID 89 (K): HA 3.790 3.790 4.046 -0.256 RESID 89 (K): C 178.614 178.614 179.015 -0.401 RESID 89 (K): CA 59.308 59.308 59.203 0.105 RESID 89 (K): CB 32.530 32.530 32.015 0.515 RESID 89 (K): H 6.889 6.889 7.321 -0.432 RESID 90 (V): N 110.991 110.991 118.649 -7.658 RESID 90 (V): HA 4.049 4.049 3.674 0.375 RESID 90 (V): C 178.054 178.054 178.521 -0.467 RESID 90 (V): CA 64.467 64.467 66.499 -2.032 RESID 90 (V): CB 31.625 31.625 31.383 0.242 RESID 90 (V): H 6.748 6.748 7.350 -0.602 RESID 91 (F): N 124.010 124.010 118.540 5.470 RESID 91 (F): HA 3.829 3.829 4.329 -0.500 RESID 91 (F): C 177.496 177.496 178.002 -0.506 RESID 91 (F): CA 61.854 61.854 58.204 3.650 RESID 91 (F): CB 41.828 41.828 37.474 4.354 RESID 91 (F): H 8.722 8.722 7.638 1.084 RESID 92 (A): N 118.444 118.444 118.909 -0.465 RESID 92 (A): HA 4.185 4.185 4.222 -0.037 RESID 92 (A): C 180.660 180.660 178.117 2.543 RESID 92 (A): CA 54.288 54.288 53.993 0.295 RESID 92 (A): CB 18.487 18.487 18.391 0.096 RESID 92 (A): H 8.695 8.695 7.836 0.859 RESID 93 (E): N 112.263 112.263 117.303 -5.040 RESID 93 (E): HA 4.156 4.156 4.333 -0.177 RESID 93 (E): C 175.641 175.641 176.503 -0.862 RESID 93 (E): CA 55.883 55.883 56.957 -1.074 RESID 93 (E): CB 30.495 30.495 30.738 -0.243 RESID 93 (E): H 7.108 7.108 7.690 -0.582 RESID 94 (N): N 120.422 120.422 120.380 0.042 RESID 94 (N): HA 4.590 4.590 5.045 -0.455 RESID 94 (N): C 174.151 174.151 175.041 -0.890 RESID 94 (N): CA 54.056 54.056 52.504 1.552 RESID 94 (N): CB 38.723 38.723 39.178 -0.455 RESID 94 (N): H 7.269 7.269 7.960 -0.691 RESID 95 (K): N 127.497 127.497 122.503 4.994 RESID 95 (K): HA 3.770 3.770 4.009 -0.239 RESID 95 (K): C 178.959 178.959 177.659 1.300 RESID 95 (K): CA 59.337 59.337 59.776 -0.439 RESID 95 (K): CB 32.170 32.170 32.316 -0.146 RESID 95 (K): H 8.672 8.672 8.354 0.318 RESID 96 (E): N 119.409 119.409 120.155 -0.746 RESID 96 (E): HA 3.984 3.984 4.171 -0.187 RESID 96 (E): C 179.574 179.574 178.608 0.966 RESID 96 (E): CA 59.955 59.955 58.955 1.000 RESID 96 (E): CB 29.246 29.246 29.209 0.037 RESID 96 (E): H 7.988 7.988 8.267 -0.279 RESID 97 (I): N 122.621 122.621 120.000 2.621 RESID 97 (I): HA 3.224 3.224 3.800 -0.576 RESID 97 (I): C 177.158 177.158 177.264 -0.106 RESID 97 (I): CA 65.787 65.787 64.275 1.512 RESID 97 (I): CB 37.710 37.710 38.145 -0.435 RESID 97 (I): H 8.484 8.484 7.734 0.750 RESID 98 (Q): N 115.619 115.619 119.897 -4.278 RESID 98 (Q): HA 3.481 3.481 3.716 -0.235 RESID 98 (Q): C 178.097 178.097 178.322 -0.225 RESID 98 (Q): CA 58.601 58.601 59.264 -0.663 RESID 98 (Q): CB 28.834 28.834 28.673 0.161 RESID 98 (Q): H 8.046 8.046 7.909 0.137 RESID 99 (K): N 116.464 116.464 118.817 -2.353 RESID 99 (K): HA 4.125 4.125 4.323 -0.198 RESID 99 (K): C 179.740 179.740 178.826 0.914 RESID 99 (K): CA 57.955 57.955 57.989 -0.033 RESID 99 (K): CB 32.054 32.054 32.145 -0.091 RESID 99 (K): H 7.578 7.578 7.945 -0.367 RESID 100 (L): N 122.576 122.576 120.440 2.136 RESID 100 (L): HA 4.128 4.128 4.434 -0.306 RESID 100 (L): C 178.481 178.481 179.431 -0.950 RESID 100 (L): CA 57.044 57.044 57.455 -0.410 RESID 100 (L): CB 41.883 41.883 40.925 0.958 RESID 100 (L): H 7.916 7.916 7.387 0.529 RESID 101 (A): N 119.534 119.534 120.106 -0.572 RESID 101 (A): HA 3.810 3.810 2.554 1.256 RESID 101 (A): C 177.520 177.520 178.547 -1.027 RESID 101 (A): CA 54.772 54.772 53.860 0.912 RESID 101 (A): CB 17.737 17.737 17.918 -0.181 RESID 101 (A): H 8.511 8.511 7.554 0.957 RESID 102 (E): N 113.081 113.081 116.504 -3.423 RESID 102 (E): HA 4.113 4.113 3.965 0.148 RESID 102 (E): C 178.295 178.295 178.052 0.243 RESID 102 (E): CA 58.285 58.285 58.305 -0.020 RESID 102 (E): CB 29.952 29.952 29.448 0.504 RESID 102 (E): H 7.039 7.039 7.375 -0.336 RESID 103 (Q): N 116.244 116.244 116.216 0.028 RESID 103 (Q): HA 4.107 4.107 4.231 -0.124 RESID 103 (Q): C 173.173 173.173 175.806 -2.633 RESID 103 (Q): CA 56.094 56.094 57.090 -0.995 RESID 103 (Q): CB 28.703 28.703 29.619 -0.916 RESID 103 (Q): H 8.167 8.167 7.488 0.679 RESID 104 (F): N 116.822 116.822 114.619 2.203 RESID 104 (F): HA 4.645 4.645 4.911 -0.266 RESID 104 (F): C 177.346 177.346 173.765 3.581 RESID 104 (F): CA 57.254 57.254 55.379 1.875 RESID 104 (F): CB 40.897 40.897 40.912 -0.015 RESID 104 (F): H 7.633 7.633 6.845 0.788 RESID 105 (V): N 120.799 120.799 118.093 2.706 RESID 105 (V): HA 3.867 3.867 4.289 -0.422 RESID 105 (V): C 174.191 174.191 175.822 -1.631 RESID 105 (V): CA 63.450 63.450 61.946 1.504 RESID 105 (V): CB 31.566 31.566 32.787 -1.221 RESID 105 (V): H 8.943 8.943 8.636 0.307 RESID 106 (L): N 129.105 129.105 124.177 4.928 RESID 106 (L): HA 4.850 4.850 4.775 0.075 RESID 106 (L): CA 53.854 53.854 53.788 0.066 RESID 106 (L): CB 44.478 44.478 45.465 -0.987 RESID 106 (L): H 8.432 8.432 8.492 -0.060 RESID 107 (L): N 123.682 123.682 120.897 2.785 RESID 107 (L): H 8.298 8.298 8.272 0.026 RESID 108 (N): N 125.520 125.520 118.115 7.405 RESID 108 (N): CA 51.631 51.631 56.065 -4.434 RESID 108 (N): CB 41.484 41.484 38.487 2.997 RESID 108 (N): H 9.761 9.761 8.308 1.453 RESID 109 (L): N 122.070 122.070 115.822 6.248 RESID 109 (L): H 8.563 8.563 7.650 0.913 RESID 110 (V): HA 5.100 5.100 4.039 1.061 RESID 110 (V): CA 59.157 59.157 63.651 -4.494 RESID 111 (Y): N 120.641 120.641 121.770 -1.129 RESID 111 (Y): HA 4.569 4.569 4.277 0.292 RESID 111 (Y): C 175.393 175.393 176.042 -0.649 RESID 111 (Y): CA 57.736 57.736 60.242 -2.506 RESID 111 (Y): CB 39.426 39.426 38.789 0.637 RESID 111 (Y): H 8.255 8.255 8.096 0.159 RESID 114 (T): HA 4.180 4.180 4.310 -0.130 RESID 114 (T): CA 61.295 61.295 61.139 0.156 RESID 114 (T): CB 68.683 68.683 69.776 -1.093 RESID 115 (D): N 121.026 121.026 121.915 -0.889 RESID 115 (D): C 177.959 177.959 177.413 0.546 RESID 115 (D): CA 53.276 53.276 55.118 -1.843 RESID 115 (D): H 7.746 7.746 8.418 -0.672 RESID 116 (K): N 129.056 129.056 127.130 1.926 RESID 116 (K): HA 3.828 3.828 4.013 -0.185 RESID 116 (K): C 179.118 179.118 177.255 1.863 RESID 116 (K): CA 57.957 57.957 58.045 -0.088 RESID 116 (K): CB 31.273 31.273 32.390 -1.117 RESID 116 (K): H 8.873 8.873 8.740 0.133 RESID 117 (H): N 116.887 116.887 117.339 -0.452 RESID 117 (H): HA 4.290 4.290 4.420 -0.130 RESID 117 (H): C 175.622 175.622 176.835 -1.213 RESID 117 (H): CA 57.865 57.865 58.319 -0.454 RESID 117 (H): CB 27.704 27.704 30.180 -2.476 RESID 117 (H): H 8.707 8.707 7.979 0.728 RESID 118 (L): N 113.733 113.733 120.942 -7.209 RESID 118 (L): HA 4.290 4.290 4.203 0.087 RESID 118 (L): C 175.949 175.949 177.161 -1.212 RESID 118 (L): CA 53.982 53.982 57.442 -3.460 RESID 118 (L): CB 41.734 41.734 43.063 -1.329 RESID 118 (L): H 7.332 7.332 7.666 -0.334 RESID 119 (S): N 111.979 111.979 113.782 -1.803 RESID 119 (S): HA 4.632 4.632 5.001 -0.369 RESID 119 (S): C 173.830 173.830 173.090 0.740 RESID 119 (S): CA 55.581 55.581 55.331 0.250 RESID 119 (S): CB 62.367 62.367 62.846 -0.478 RESID 119 (S): H 7.268 7.268 7.583 -0.315 RESID 120 (P): HA 4.384 4.384 4.438 -0.054 RESID 120 (P): C 177.881 177.881 176.713 1.168 RESID 120 (P): CA 65.292 65.292 64.186 1.107 RESID 120 (P): CB 31.942 31.942 32.185 -0.243 RESID 121 (D): N 117.614 117.614 116.029 1.585 RESID 121 (D): HA 4.960 4.960 4.810 0.150 RESID 121 (D): C 174.734 174.734 176.898 -2.164 RESID 121 (D): CA 51.999 51.999 54.130 -2.131 RESID 121 (D): CB 40.327 40.327 40.938 -0.611 RESID 121 (D): H 8.882 8.882 8.503 0.379 RESID 122 (G): N 106.815 106.815 109.485 -2.670 RESID 122 (G): C 173.401 173.401 174.344 -0.943 RESID 122 (G): CA 43.814 43.814 45.358 -1.544 RESID 122 (G): H 6.973 6.973 7.728 -0.755 RESID 123 (Q): N 118.319 118.319 119.680 -1.361 RESID 123 (Q): HA 3.984 3.984 4.247 -0.263 RESID 123 (Q): C 174.141 174.141 176.173 -2.032 RESID 123 (Q): CA 54.717 54.717 56.078 -1.361 RESID 123 (Q): CB 27.267 27.267 29.891 -2.624 RESID 123 (Q): H 8.224 8.224 7.860 0.364 RESID 124 (Y): N 117.220 117.220 120.294 -3.074 RESID 124 (Y): HA 4.596 4.596 4.417 0.179 RESID 124 (Y): C 173.402 173.402 177.840 -4.438 RESID 124 (Y): CA 54.672 54.672 58.257 -3.584 RESID 124 (Y): CB 38.970 38.970 37.767 1.203 RESID 124 (Y): H 5.954 5.954 7.222 -1.268 RESID 125 (V): N 109.249 109.249 123.169 -13.920 RESID 125 (V): HA 4.572 4.572 3.915 0.657 RESID 125 (V): C 173.254 173.254 175.055 -1.801 RESID 125 (V): CA 57.982 57.982 65.502 -7.520 RESID 125 (V): CB 35.376 35.376 30.335 5.041 RESID 125 (V): H 8.303 8.303 8.737 -0.434 RESID 127 (R): HA 5.178 5.178 4.445 0.733 RESID 127 (R): CA 55.689 55.689 55.305 0.384 RESID 128 (I): N 127.696 127.696 120.208 7.488 RESID 128 (I): HA 5.088 5.088 4.078 1.010 RESID 128 (I): CA 61.063 61.063 60.385 0.678 RESID 128 (I): CB 39.101 39.101 36.194 2.907 RESID 128 (I): H 9.099 9.099 7.904 1.195 RESID 129 (M): N 122.683 122.683 125.504 -2.821 RESID 129 (M): C 174.006 174.006 174.582 -0.576 RESID 129 (M): CA 51.503 51.503 54.006 -2.503 RESID 129 (M): CB 34.764 34.764 35.948 -1.184 RESID 129 (M): H 8.496 8.496 8.332 0.164 RESID 130 (F): N 118.014 118.014 114.368 3.646 RESID 130 (F): HA 5.589 5.589 4.802 0.787 RESID 130 (F): C 174.811 174.811 173.612 1.199 RESID 130 (F): CA 56.432 56.432 56.574 -0.142 RESID 130 (F): CB 41.941 41.941 41.587 0.354 RESID 130 (F): H 8.573 8.573 7.654 0.919 RESID 131 (V): N 122.847 122.847 123.488 -0.641 RESID 131 (V): HA 4.337 4.337 4.336 0.001 RESID 131 (V): C 174.303 174.303 175.177 -0.874 RESID 131 (V): CA 61.405 61.405 60.925 0.479 RESID 131 (V): CB 34.679 34.679 33.028 1.651 RESID 131 (V): H 9.855 9.855 9.337 0.518 RESID 132 (D): N 128.042 128.042 128.608 -0.566 RESID 132 (D): HA 4.883 4.883 4.688 0.195 RESID 132 (D): C 174.958 174.958 176.343 -1.385 RESID 132 (D): CA 53.082 53.082 55.193 -2.111 RESID 132 (D): CB 45.484 45.484 40.947 4.537 RESID 132 (D): H 8.399 8.399 8.909 -0.510 RESID 133 (P): HA 4.566 4.566 4.373 0.193 RESID 133 (P): C 175.650 175.650 176.993 -1.343 RESID 133 (P): CA 65.207 65.207 64.010 1.197 RESID 133 (P): CB 31.858 31.858 32.027 -0.169 RESID 134 (S): N 111.171 111.171 112.210 -1.039 RESID 134 (S): HA 4.122 4.122 4.396 -0.274 RESID 134 (S): C 175.303 175.303 174.819 0.484 RESID 134 (S): CA 60.237 60.237 59.033 1.204 RESID 134 (S): CB 64.471 64.471 63.046 1.425 RESID 134 (S): H 8.154 8.154 8.076 0.078 RESID 135 (L): N 118.112 118.112 115.262 2.850 RESID 135 (L): HA 3.683 3.683 4.069 -0.386 RESID 135 (L): C 175.886 175.886 175.514 0.372 RESID 135 (L): CA 56.548 56.548 56.311 0.237 RESID 135 (L): CB 36.922 36.922 39.419 -2.497 RESID 135 (L): H 9.194 9.194 7.901 1.293 RESID 136 (T): N 116.048 116.048 113.564 2.484 RESID 136 (T): HA 4.191 4.191 4.491 -0.300 RESID 136 (T): C 173.771 173.771 173.635 0.136 RESID 136 (T): CA 62.123 62.123 60.862 1.261 RESID 136 (T): CB 70.407 70.407 71.969 -1.562 RESID 136 (T): H 7.022 7.022 7.387 -0.365 RESID 137 (V): N 129.098 129.098 121.212 7.886 RESID 137 (V): HA 3.874 3.874 4.241 -0.367 RESID 137 (V): C 177.079 177.079 176.541 0.538 RESID 137 (V): CA 64.163 64.163 62.850 1.313 RESID 137 (V): CB 31.858 31.858 31.889 -0.031 RESID 137 (V): H 9.039 9.039 8.289 0.750 RESID 138 (R): N 128.421 128.421 126.247 2.174 RESID 138 (R): HA 4.724 4.724 4.566 0.158 RESID 138 (R): C 177.315 177.315 175.189 2.126 RESID 138 (R): CA 50.845 50.845 54.678 -3.833 RESID 138 (R): CB 25.210 25.210 31.185 -5.975 RESID 138 (R): H 9.355 9.355 8.396 0.959 RESID 139 (A): N 130.638 130.638 128.379 2.259 RESID 139 (A): HA 4.128 4.128 4.315 -0.187 RESID 139 (A): C 170.819 170.819 176.845 -6.026 RESID 139 (A): CA 53.517 53.517 52.116 1.401 RESID 139 (A): CB 18.047 18.047 19.345 -1.298 RESID 139 (A): H 8.340 8.340 8.302 0.038 RESID 140 (D): N 113.599 113.599 117.119 -3.520 RESID 140 (D): HA 4.356 4.356 4.439 -0.083 RESID 140 (D): C 175.173 175.173 175.128 0.045 RESID 140 (D): CA 54.097 54.097 54.324 -0.227 RESID 140 (D): CB 39.219 39.219 40.326 -1.107 RESID 140 (D): H 9.653 9.653 8.235 1.418 RESID 141 (I): N 122.867 122.867 121.590 1.277 RESID 141 (I): HA 4.332 4.332 4.150 0.182 RESID 141 (I): C 174.778 174.778 175.926 -1.148 RESID 141 (I): CA 62.464 62.464 60.964 1.500 RESID 141 (I): CB 36.210 36.210 37.215 -1.005 RESID 141 (I): H 7.541 7.541 8.140 -0.599 RESID 142 (T): N 117.525 117.525 122.455 -4.930 RESID 142 (T): HA 4.721 4.721 4.579 0.142 RESID 142 (T): C 175.898 175.898 173.908 1.990 RESID 142 (T): CA 59.199 59.199 61.375 -2.176 RESID 142 (T): CB 71.817 71.817 70.824 0.993 RESID 142 (T): H 7.816 7.816 8.380 -0.564 RESID 143 (G): N 109.853 109.853 112.204 -2.351 RESID 143 (G): C 174.389 174.389 174.731 -0.342 RESID 143 (G): CA 44.291 44.291 44.031 0.260 RESID 143 (G): H 8.891 8.891 8.424 0.467 RESID 144 (R): N 116.076 116.076 118.467 -2.391 RESID 144 (R): HA 4.006 4.006 4.063 -0.057 RESID 144 (R): C 176.521 176.521 175.519 1.002 RESID 144 (R): CA 55.989 55.989 57.373 -1.384 RESID 144 (R): CB 30.851 30.851 30.513 0.338 RESID 144 (R): H 8.108 8.108 8.526 -0.418 RESID 145 (Y): N 123.010 123.010 116.119 6.891 RESID 145 (Y): HA 4.506 4.506 4.672 -0.166 RESID 145 (Y): C 178.395 178.395 175.325 3.070 RESID 145 (Y): CA 57.217 57.217 56.352 0.865 RESID 145 (Y): CB 37.232 37.232 40.748 -3.516 RESID 145 (Y): H 8.825 8.825 7.664 1.161 RESID 146 (S): N 120.152 120.152 116.765 3.387 RESID 146 (S): HA 3.948 3.948 4.505 -0.557 RESID 146 (S): C 174.939 174.939 174.215 0.724 RESID 146 (S): CA 60.850 60.850 59.117 1.733 RESID 146 (S): CB 62.776 62.776 63.602 -0.826 RESID 146 (S): H 8.616 8.616 8.907 -0.291 RESID 147 (N): N 116.146 116.146 120.136 -3.990 RESID 147 (N): HA 4.558 4.558 4.816 -0.258 RESID 147 (N): C 173.693 173.693 175.238 -1.545 RESID 147 (N): CA 53.209 53.209 53.770 -0.561 RESID 147 (N): CB 37.534 37.534 38.902 -1.368 RESID 147 (N): H 8.374 8.374 8.061 0.313 RESID 148 (R): N 121.673 121.673 122.457 -0.784 RESID 148 (R): HA 4.226 4.226 4.488 -0.262 RESID 148 (R): C 176.358 176.358 175.471 0.887 RESID 148 (R): CA 55.251 55.251 56.208 -0.957 RESID 148 (R): CB 30.973 30.973 30.009 0.964 RESID 148 (R): H 6.782 6.782 8.270 -1.488 RESID 149 (L): N 125.966 125.966 123.922 2.044 RESID 149 (L): HA 3.776 3.776 4.515 -0.739 RESID 149 (L): C 175.787 175.787 177.126 -1.339 RESID 149 (L): CA 57.640 57.640 54.947 2.693 RESID 149 (L): CB 43.153 43.153 42.911 0.242 RESID 149 (L): H 9.976 9.976 8.526 1.450 RESID 150 (Y): N 115.137 115.137 118.874 -3.737 RESID 150 (Y): HA 4.947 4.947 4.385 0.562 RESID 150 (Y): C 174.449 174.449 174.749 -0.300 RESID 150 (Y): CA 55.986 55.986 58.681 -2.695 RESID 150 (Y): CB 38.660 38.660 37.061 1.599 RESID 150 (Y): H 8.272 8.272 8.109 0.163 RESID 151 (A): N 121.349 121.349 127.685 -6.336 RESID 151 (A): HA 5.086 5.086 4.748 0.338 RESID 151 (A): C 177.541 177.541 175.439 2.102 RESID 151 (A): CA 51.614 51.614 51.252 0.362 RESID 151 (A): CB 21.262 21.262 21.869 -0.607 RESID 151 (A): H 7.515 7.515 8.161 -0.646 RESID 152 (Y): N 115.287 115.287 114.411 0.876 RESID 152 (Y): HA 4.693 4.693 4.832 -0.139 RESID 152 (Y): C 173.749 173.749 173.691 0.058 RESID 152 (Y): CA 58.142 58.142 58.184 -0.042 RESID 152 (Y): CB 42.827 42.827 39.579 3.248 RESID 152 (Y): H 6.916 6.916 9.616 -2.700 RESID 153 (E): N 122.624 122.624 121.846 0.778 RESID 153 (E): HA 4.951 4.951 4.558 0.393 RESID 153 (E): C 175.895 175.895 175.413 0.482 RESID 153 (E): CA 54.029 54.029 52.721 1.308 RESID 153 (E): CB 29.513 29.513 30.527 -1.014 RESID 153 (E): H 9.508 9.508 8.705 0.803 RESID 154 (P): HA 4.119 4.119 4.208 -0.089 RESID 154 (P): C 176.457 176.457 177.536 -1.079 RESID 154 (P): CA 66.240 66.240 65.482 0.758 RESID 154 (P): CB 31.682 31.682 31.611 0.071 RESID 155 (A): N 114.721 114.721 120.092 -5.371 RESID 155 (A): HA 4.372 4.372 4.240 0.132 RESID 155 (A): C 178.528 178.528 177.903 0.625 RESID 155 (A): CA 53.148 53.148 53.917 -0.769 RESID 155 (A): CB 18.782 18.782 19.039 -0.257 RESID 155 (A): H 7.697 7.697 8.054 -0.357 RESID 156 (D): N 117.502 117.502 114.281 3.221 RESID 156 (D): HA 5.154 5.154 4.738 0.416 RESID 156 (D): C 176.756 176.756 176.661 0.095 RESID 156 (D): CA 54.742 54.742 53.493 1.249 RESID 156 (D): CB 42.326 42.326 40.969 1.357 RESID 156 (D): H 8.493 8.493 7.731 0.762 RESID 157 (T): N 111.372 111.372 116.275 -4.903 RESID 157 (T): HA 3.738 3.738 4.178 -0.440 RESID 157 (T): C 176.023 176.023 175.520 0.503 RESID 157 (T): CA 66.673 66.673 65.043 1.630 RESID 157 (T): CB 67.967 67.967 68.822 -0.855 RESID 157 (T): H 7.428 7.428 7.521 -0.093 RESID 158 (A): N 123.853 123.853 124.323 -0.470 RESID 158 (A): HA 4.133 4.133 4.220 -0.087 RESID 158 (A): C 179.987 179.987 179.589 0.398 RESID 158 (A): CA 55.545 55.545 55.123 0.422 RESID 158 (A): CB 17.458 17.458 17.966 -0.508 RESID 158 (A): H 8.663 8.663 8.306 0.357 RESID 159 (L): N 121.199 121.199 120.444 0.755 RESID 159 (L): HA 4.229 4.229 4.240 -0.011 RESID 159 (L): C 178.342 178.342 178.560 -0.218 RESID 159 (L): CA 57.329 57.329 57.580 -0.251 RESID 159 (L): CB 41.956 41.956 41.411 0.545 RESID 159 (L): H 7.444 7.444 7.659 -0.215 RESID 160 (L): N 119.836 119.836 120.516 -0.680 RESID 160 (L): HA 3.963 3.963 4.085 -0.122 RESID 160 (L): C 178.168 178.168 178.876 -0.708 RESID 160 (L): CA 58.475 58.475 58.030 0.445 RESID 160 (L): CB 40.915 40.915 40.930 -0.015 RESID 160 (L): H 8.430 8.430 7.487 0.943 RESID 161 (L): N 120.046 120.046 120.194 -0.148 RESID 161 (L): HA 4.000 4.000 4.008 -0.008 RESID 161 (L): C 178.848 178.848 178.363 0.485 RESID 161 (L): CA 58.524 58.524 58.382 0.142 RESID 161 (L): CB 42.005 42.005 41.598 0.407 RESID 161 (L): H 8.127 8.127 8.566 -0.439 RESID 162 (D): N 119.057 119.057 118.316 0.741 RESID 162 (D): HA 4.267 4.267 4.287 -0.020 RESID 162 (D): C 179.299 179.299 178.410 0.889 RESID 162 (D): CA 57.699 57.699 57.575 0.124 RESID 162 (D): CB 40.564 40.564 40.872 -0.308 RESID 162 (D): H 7.872 7.872 7.984 -0.112 RESID 163 (N): N 122.268 122.268 119.282 2.986 RESID 163 (N): HA 4.423 4.423 4.456 -0.033 RESID 163 (N): C 177.256 177.256 177.645 -0.389 RESID 163 (N): CA 54.502 54.502 55.815 -1.313 RESID 163 (N): CB 36.821 36.821 38.411 -1.590 RESID 163 (N): H 8.711 8.711 8.216 0.495 RESID 164 (M): N 122.448 122.448 118.818 3.630 RESID 164 (M): HA 3.583 3.583 4.166 -0.583 RESID 164 (M): C 178.272 178.272 178.832 -0.560 RESID 164 (M): CA 59.617 59.617 57.944 1.673 RESID 164 (M): CB 34.481 34.481 31.693 2.788 RESID 164 (M): H 8.704 8.704 8.612 0.092 RESID 165 (K): N 117.243 117.243 119.770 -2.527 RESID 165 (K): HA 3.869 3.869 3.921 -0.052 RESID 165 (K): C 180.050 180.050 178.763 1.287 RESID 165 (K): CA 60.517 60.517 59.648 0.869 RESID 165 (K): CB 31.836 31.836 32.275 -0.439 RESID 165 (K): H 7.767 7.767 7.740 0.027 RESID 166 (K): N 120.486 120.486 119.203 1.283 RESID 166 (K): HA 3.853 3.853 3.969 -0.116 RESID 166 (K): C 179.232 179.232 177.739 1.493 RESID 166 (K): CA 60.171 60.171 58.844 1.327 RESID 166 (K): CB 32.783 32.783 32.478 0.305 RESID 166 (K): H 7.914 7.914 7.872 0.042 RESID 167 (A): N 122.426 122.426 119.491 2.935 RESID 167 (A): HA 3.625 3.625 3.452 0.173 RESID 167 (A): C 177.616 177.616 179.135 -1.519 RESID 167 (A): CA 54.246 54.246 53.852 0.394 RESID 167 (A): CB 18.261 18.261 18.502 -0.241 RESID 167 (A): H 7.801 7.801 8.016 -0.215 RESID 168 (L): N 113.735 113.735 116.881 -3.146 RESID 168 (L): HA 3.747 3.747 4.216 -0.469 RESID 168 (L): C 177.322 177.322 175.345 1.977 RESID 168 (L): CA 55.892 55.892 55.882 0.010 RESID 168 (L): CB 42.159 42.159 42.095 0.064 RESID 168 (L): H 7.010 7.010 7.294 -0.284 RESID 169 (K): N 123.034 123.034 118.115 4.919 RESID 169 (K): HA 4.331 4.331 4.418 -0.087 RESID 169 (K): C 174.307 174.307 174.987 -0.680 RESID 169 (K): CA 55.382 55.382 54.784 0.598 RESID 169 (K): CB 29.718 29.718 33.180 -3.462 RESID 169 (K): H 7.202 7.202 7.000 0.202 RESID 170 (L): N 120.490 120.490 121.826 -1.336 RESID 170 (L): HA 3.980 3.980 4.402 -0.422 RESID 170 (L): C 178.427 178.427 177.108 1.319 RESID 170 (L): CA 54.884 54.884 54.315 0.569 RESID 170 (L): CB 40.903 40.903 42.426 -1.524 RESID 170 (L): H 7.334 7.334 8.129 -0.795 RESID 171 (L): N 120.084 120.084 119.345 0.739 RESID 171 (L): HA 4.040 4.040 3.985 0.055 RESID 171 (L): C 178.231 178.231 174.815 3.416 RESID 171 (L): CA 55.750 55.750 55.538 0.212 RESID 171 (L): CB 41.734 41.734 42.504 -0.770 RESID 171 (L): H 8.614 8.614 8.331 0.283 RESID 172 (K): N 121.059 121.059 123.918 -2.859 RESID 172 (K): HA 4.333 4.333 4.624 -0.291 RESID 172 (K): C 174.388 174.388 175.937 -1.549 RESID 172 (K): CA 55.903 55.903 55.202 0.701 RESID 172 (K): CB 32.681 32.681 34.110 -1.429 RESID 172 (K): H 8.468 8.468 8.141 0.327 RESID 173 (T): N 116.267 116.267 116.619 -0.352 RESID 173 (T): HA 4.261 4.261 4.058 0.203 RESID 173 (T): C 174.267 174.267 173.679 0.588 RESID 173 (T): CA 61.867 61.867 62.537 -0.670 RESID 173 (T): CB 69.848 69.848 68.116 1.732 RESID 173 (T): H 8.095 8.095 8.522 -0.427 RESID 174 (E): N 123.648 123.648 121.884 1.764 RESID 174 (E): HA 4.288 4.288 4.333 -0.045 RESID 174 (E): C 175.178 175.178 175.406 -0.228 RESID 174 (E): CA 56.205 56.205 55.960 0.245 RESID 174 (E): CB 30.353 30.353 30.709 -0.356 RESID 174 (E): H 8.293 8.293 8.085 0.208 N HA C CA CB H RESID 53 (I): ----- ----- ----- ----- -0.896 ----- RESID 58 (Y): ----- 0.245 -0.505 -2.043 -0.218 ----- RESID 59 (E): -2.528 ----- ----- 1.115 -0.718 0.353 RESID 60 (A): -0.495 ----- ----- 0.035 0.515 0.197 RESID 61 (A): 1.525 -0.015 ----- 0.374 1.061 0.804 RESID 62 (L): 0.141 -0.065 -7.324 -0.197 0.172 0.667 RESID 63 (Y): -1.676 -0.062 1.590 0.221 -0.266 -0.405 RESID 64 (K): 1.163 -0.249 -3.004 0.941 0.915 -0.014 RESID 65 (S): 2.785 -0.028 0.554 -0.455 1.359 -0.158 RESID 66 (K): -5.059 0.214 1.713 0.193 -0.135 0.312 RESID 67 (T): 0.270 -0.379 0.327 0.871 0.490 0.204 RESID 68 (S): -0.678 -0.119 1.251 0.930 1.251 0.683 RESID 69 (N): -8.978 -0.158 -0.380 0.003 1.444 0.372 RESID 70 (K): -3.232 -0.116 ----- 0.578 0.010 -0.585 RESID 71 (P): ----- -0.247 -3.452 -0.366 -0.643 ----- RESID 72 (L): -0.145 0.720 -1.435 -1.689 2.179 0.357 RESID 73 (M): 4.250 ----- -1.909 0.580 1.018 0.413 RESID 74 (I): -4.818 0.608 1.546 -0.072 1.558 1.015 RESID 75 (I): -3.826 -0.204 1.081 1.140 2.716 0.444 RESID 76 (H): 1.930 ----- ----- 1.832 -4.171 1.135 RESID 77 (H): ----- -0.214 -3.237 0.567 1.074 ----- RESID 78 (L): -6.222 -0.083 0.676 0.669 1.844 -1.575 RESID 79 (D): 3.853 -0.083 1.062 1.696 -0.306 0.076 RESID 80 (E): -4.792 -0.212 -0.352 0.567 0.524 0.160 RESID 81 (C): 7.540 0.110 3.185 1.000 0.891 -0.302 RESID 82 (P): ----- 0.039 ----- 0.967 0.178 ----- RESID 83 (H): 2.305 0.108 1.522 2.254 -1.596 0.647 RESID 84 (S): 11.668 0.224 -0.395 1.450 2.443 2.338 RESID 85 (Q): -1.750 -0.418 0.503 -0.030 -0.795 0.032 RESID 86 (A): -0.801 -0.042 1.235 0.172 0.181 -0.718 RESID 87 (L): -1.100 0.189 ----- 0.598 0.522 0.517 RESID 88 (K): 0.892 ----- ----- ----- ----- -0.110 RESID 89 (K): -3.998 -0.256 -0.401 0.105 0.515 -0.432 RESID 90 (V): -7.658 0.375 -0.467 -2.032 0.242 -0.602 RESID 91 (F): 5.470 -0.500 -0.506 3.650 4.354 1.084 RESID 92 (A): -0.465 -0.037 2.543 0.295 0.096 0.859 RESID 93 (E): -5.040 -0.177 -0.862 -1.074 -0.243 -0.582 RESID 94 (N): 0.042 -0.455 -0.890 1.552 -0.455 -0.691 RESID 95 (K): 4.994 -0.239 1.300 -0.439 -0.146 0.318 RESID 96 (E): -0.746 -0.187 0.966 1.000 0.037 -0.279 RESID 97 (I): 2.621 -0.576 -0.106 1.512 -0.435 0.750 RESID 98 (Q): -4.278 -0.235 -0.225 -0.663 0.161 0.137 RESID 99 (K): -2.353 -0.198 0.914 -0.033 -0.091 -0.367 RESID 100 (L): 2.136 -0.306 -0.950 -0.410 0.958 0.529 RESID 101 (A): -0.572 1.256 -1.027 0.912 -0.181 0.957 RESID 102 (E): -3.423 0.148 0.243 -0.020 0.504 -0.336 RESID 103 (Q): 0.028 -0.124 -2.633 -0.995 -0.916 0.679 RESID 104 (F): 2.203 -0.266 3.581 1.875 -0.015 0.788 RESID 105 (V): 2.706 -0.422 -1.631 1.504 -1.221 0.307 RESID 106 (L): 4.928 0.075 ----- 0.066 -0.987 -0.060 RESID 107 (L): 2.785 ----- ----- ----- ----- 0.026 RESID 108 (N): 7.405 ----- ----- -4.434 2.997 1.453 RESID 109 (L): 6.248 ----- ----- ----- ----- 0.913 RESID 110 (V): ----- 1.061 ----- -4.494 ----- ----- RESID 111 (Y): -1.129 0.292 -0.649 -2.506 0.637 0.159 RESID 114 (T): ----- -0.130 ----- 0.156 -1.093 ----- RESID 115 (D): -0.889 ----- 0.546 -1.843 ----- -0.672 RESID 116 (K): 1.926 -0.185 1.863 -0.088 -1.117 0.133 RESID 117 (H): -0.452 -0.130 -1.213 -0.454 -2.476 0.728 RESID 118 (L): -7.209 0.087 -1.212 -3.460 -1.329 -0.334 RESID 119 (S): -1.803 -0.369 0.740 0.250 -0.478 -0.315 RESID 120 (P): ----- -0.054 1.168 1.107 -0.243 ----- RESID 121 (D): 1.585 0.150 -2.164 -2.131 -0.611 0.379 RESID 122 (G): -2.670 ----- -0.943 -1.544 ----- -0.755 RESID 123 (Q): -1.361 -0.263 -2.032 -1.361 -2.624 0.364 RESID 124 (Y): -3.074 0.179 -4.438 -3.584 1.203 -1.268 RESID 125 (V): -13.920 0.657 -1.801 -7.520 5.041 -0.434 RESID 127 (R): ----- 0.733 ----- 0.384 ----- ----- RESID 128 (I): 7.488 1.010 ----- 0.678 2.907 1.195 RESID 129 (M): -2.821 ----- -0.576 -2.503 -1.184 0.164 RESID 130 (F): 3.646 0.787 1.199 -0.142 0.354 0.919 RESID 131 (V): -0.641 0.001 -0.874 0.479 1.651 0.518 RESID 132 (D): -0.566 0.195 -1.385 -2.111 4.537 -0.510 RESID 133 (P): ----- 0.193 -1.343 1.197 -0.169 ----- RESID 134 (S): -1.039 -0.274 0.484 1.204 1.425 0.078 RESID 135 (L): 2.850 -0.386 0.372 0.237 -2.497 1.293 RESID 136 (T): 2.484 -0.300 0.136 1.261 -1.562 -0.365 RESID 137 (V): 7.886 -0.367 0.538 1.313 -0.031 0.750 RESID 138 (R): 2.174 0.158 2.126 -3.833 -5.975 0.959 RESID 139 (A): 2.259 -0.187 -6.026 1.401 -1.298 0.038 RESID 140 (D): -3.520 -0.083 0.045 -0.227 -1.107 1.418 RESID 141 (I): 1.277 0.182 -1.148 1.500 -1.005 -0.599 RESID 142 (T): -4.930 0.142 1.990 -2.176 0.993 -0.564 RESID 143 (G): -2.351 ----- -0.342 0.260 ----- 0.467 RESID 144 (R): -2.391 -0.057 1.002 -1.384 0.338 -0.418 RESID 145 (Y): 6.891 -0.166 3.070 0.865 -3.516 1.161 RESID 146 (S): 3.387 -0.557 0.724 1.733 -0.826 -0.291 RESID 147 (N): -3.990 -0.258 -1.545 -0.561 -1.368 0.313 RESID 148 (R): -0.784 -0.262 0.887 -0.957 0.964 -1.488 RESID 149 (L): 2.044 -0.739 -1.339 2.693 0.242 1.450 RESID 150 (Y): -3.737 0.562 -0.300 -2.695 1.599 0.163 RESID 151 (A): -6.336 0.338 2.102 0.362 -0.607 -0.646 RESID 152 (Y): 0.876 -0.139 0.058 -0.042 3.248 -2.700 RESID 153 (E): 0.778 0.393 0.482 1.308 -1.014 0.803 RESID 154 (P): ----- -0.089 -1.079 0.758 0.071 ----- RESID 155 (A): -5.371 0.132 0.625 -0.769 -0.257 -0.357 RESID 156 (D): 3.221 0.416 0.095 1.249 1.357 0.762 RESID 157 (T): -4.903 -0.440 0.503 1.630 -0.855 -0.093 RESID 158 (A): -0.470 -0.087 0.398 0.422 -0.508 0.357 RESID 159 (L): 0.755 -0.011 -0.218 -0.251 0.545 -0.215 RESID 160 (L): -0.680 -0.122 -0.708 0.445 -0.015 0.943 RESID 161 (L): -0.148 -0.008 0.485 0.142 0.407 -0.439 RESID 162 (D): 0.741 -0.020 0.889 0.124 -0.308 -0.112 RESID 163 (N): 2.986 -0.033 -0.389 -1.313 -1.590 0.495 RESID 164 (M): 3.630 -0.583 -0.560 1.673 2.788 0.092 RESID 165 (K): -2.527 -0.052 1.287 0.869 -0.439 0.027 RESID 166 (K): 1.283 -0.116 1.493 1.327 0.305 0.042 RESID 167 (A): 2.935 0.173 -1.519 0.394 -0.241 -0.215 RESID 168 (L): -3.146 -0.469 1.977 0.010 0.064 -0.284 RESID 169 (K): 4.919 -0.087 -0.680 0.598 -3.462 0.202 RESID 170 (L): -1.336 -0.422 1.319 0.569 -1.524 -0.795 RESID 171 (L): 0.739 0.055 3.416 0.212 -0.770 0.283 RESID 172 (K): -2.859 -0.291 -1.549 0.701 -1.429 0.327 RESID 173 (T): -0.352 0.203 0.588 -0.670 1.732 -0.427 RESID 174 (E): 1.764 -0.045 -0.228 0.245 -0.356 0.208 DATA CS_STAT_INFO N RMS: 3.900 ppm Count: 105 Average Difference: 0.114 +/- 3.917 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 107 Average Difference: 0.028 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 1.753 ppm Count: 98 Average Difference: 0.097 +/- 1.759 ppm DATA CS_STAT_INFO CA RMS: 1.593 ppm Count: 112 Average Difference: 0.029 +/- 1.600 ppm DATA CS_STAT_INFO CB RMS: 1.627 ppm Count: 108 Average Difference: -0.055 +/- 1.634 ppm DATA CS_STAT_INFO HN RMS: 0.727 ppm Count: 105 Average Difference: -0.138 +/- 0.718 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 52 (L): N 120.529 120.529 121.422 -0.893 RESID 52 (L): HA 4.317 4.317 4.577 -0.260 RESID 52 (L): CA 53.456 53.456 53.757 -0.301 RESID 52 (L): CB 42.494 42.494 42.957 -0.463 RESID 52 (L): H 7.103 7.103 8.080 -0.977 RESID 53 (I): CB 36.458 36.458 36.392 0.066 RESID 58 (Y): HA 4.359 4.359 4.192 0.167 RESID 58 (Y): C 176.387 176.387 177.216 -0.829 RESID 58 (Y): CA 59.597 59.597 60.199 -0.602 RESID 58 (Y): CB 38.572 38.572 37.479 1.093 RESID 59 (E): N 117.335 117.335 120.917 -3.582 RESID 59 (E): CA 60.871 60.871 59.157 1.714 RESID 59 (E): CB 28.494 28.494 28.885 -0.391 RESID 59 (E): H 9.191 9.191 8.363 0.828 RESID 60 (A): N 120.861 120.861 121.957 -1.096 RESID 60 (A): CA 54.555 54.555 54.797 -0.242 RESID 60 (A): CB 18.528 18.528 17.997 0.531 RESID 60 (A): H 7.688 7.688 7.367 0.321 RESID 61 (A): N 123.402 123.402 121.982 1.420 RESID 61 (A): HA 3.900 3.900 4.112 -0.212 RESID 61 (A): CA 55.346 55.346 55.121 0.225 RESID 61 (A): CB 19.104 19.104 18.219 0.885 RESID 61 (A): H 8.225 8.225 7.689 0.536 RESID 62 (L): N 118.742 118.742 120.757 -2.015 RESID 62 (L): HA 3.700 3.700 4.056 -0.356 RESID 62 (L): C 171.911 171.911 178.595 -6.684 RESID 62 (L): CA 57.654 57.654 58.105 -0.451 RESID 62 (L): CB 41.905 41.905 41.011 0.894 RESID 62 (L): H 8.336 8.336 8.158 0.178 RESID 63 (Y): N 117.594 117.594 119.958 -2.364 RESID 63 (Y): HA 4.007 4.007 3.987 0.020 RESID 63 (Y): C 179.075 179.075 177.715 1.360 RESID 63 (Y): CA 61.769 61.769 62.593 -0.824 RESID 63 (Y): CB 38.071 38.071 38.348 -0.277 RESID 63 (Y): H 7.279 7.279 8.532 -1.253 RESID 64 (K): N 121.077 121.077 119.636 1.441 RESID 64 (K): HA 3.663 3.663 3.973 -0.310 RESID 64 (K): C 176.394 176.394 178.871 -2.477 RESID 64 (K): CA 59.230 59.230 58.954 0.276 RESID 64 (K): CB 32.573 32.573 31.844 0.729 RESID 64 (K): H 8.472 8.472 8.470 0.002 RESID 65 (S): N 117.933 117.933 115.414 2.519 RESID 65 (S): HA 4.160 4.160 4.157 0.003 RESID 65 (S): C 176.518 176.518 176.239 0.279 RESID 65 (S): CA 61.706 61.706 62.625 -0.919 RESID 65 (S): CB 64.022 64.022 62.879 1.143 RESID 65 (S): H 8.500 8.500 8.450 0.050 RESID 66 (K): N 117.248 117.248 121.346 -4.098 RESID 66 (K): HA 4.301 4.301 4.090 0.211 RESID 66 (K): C 179.721 179.721 177.914 1.807 RESID 66 (K): CA 59.165 59.165 58.789 0.376 RESID 66 (K): CB 32.372 32.372 32.084 0.288 RESID 66 (K): H 8.020 8.020 7.711 0.309 RESID 67 (T): N 109.772 109.772 113.136 -3.364 RESID 67 (T): HA 3.883 3.883 4.184 -0.301 RESID 67 (T): C 176.237 176.237 175.801 0.436 RESID 67 (T): CA 64.813 64.813 64.692 0.121 RESID 67 (T): CB 69.445 69.445 68.921 0.523 RESID 67 (T): H 7.844 7.844 7.435 0.409 RESID 68 (S): N 115.610 115.610 116.004 -0.394 RESID 68 (S): HA 4.369 4.369 4.443 -0.074 RESID 68 (S): C 174.628 174.628 174.286 0.342 RESID 68 (S): CA 59.242 59.242 57.663 1.579 RESID 68 (S): CB 65.166 65.166 63.985 1.181 RESID 68 (S): H 8.047 8.047 7.833 0.214 RESID 69 (N): N 110.215 110.215 118.386 -8.171 RESID 69 (N): HA 4.181 4.181 4.363 -0.182 RESID 69 (N): C 173.253 173.253 173.369 -0.116 RESID 69 (N): CA 54.302 54.302 54.179 0.123 RESID 69 (N): CB 38.506 38.506 37.212 1.294 RESID 69 (N): H 8.061 8.061 7.913 0.148 RESID 70 (K): N 117.312 117.312 119.316 -2.004 RESID 70 (K): HA 4.676 4.676 4.867 -0.191 RESID 70 (K): CA 53.385 53.385 53.406 -0.021 RESID 70 (K): CB 34.049 34.049 34.322 -0.273 RESID 70 (K): H 7.589 7.589 8.051 -0.462 RESID 71 (P): HA 4.371 4.371 4.427 -0.056 RESID 71 (P): C 172.189 172.189 175.673 -3.484 RESID 71 (P): CA 62.356 62.356 63.340 -0.984 RESID 71 (P): CB 31.785 31.785 32.252 -0.467 RESID 72 (L): N 122.894 122.894 121.421 1.473 RESID 72 (L): HA 5.392 5.392 4.958 0.434 RESID 72 (L): C 174.422 174.422 175.010 -0.588 RESID 72 (L): CA 52.656 52.656 54.018 -1.362 RESID 72 (L): CB 45.220 45.220 45.484 -0.264 RESID 72 (L): H 8.936 8.936 8.105 0.831 RESID 73 (M): N 128.922 128.922 124.934 3.988 RESID 73 (M): C 172.488 172.488 174.634 -2.146 RESID 73 (M): CA 54.806 54.806 54.527 0.279 RESID 73 (M): CB 35.127 35.127 36.229 -1.102 RESID 73 (M): H 8.965 8.965 8.251 0.714 RESID 74 (I): N 124.016 124.016 125.819 -1.803 RESID 74 (I): HA 4.819 4.819 4.540 0.279 RESID 74 (I): C 175.018 175.018 173.996 1.022 RESID 74 (I): CA 59.688 59.688 60.699 -1.011 RESID 74 (I): CB 40.407 40.407 39.233 1.174 RESID 74 (I): H 8.727 8.727 9.111 -0.384 RESID 75 (I): N 126.837 126.837 127.556 -0.719 RESID 75 (I): HA 4.038 4.038 5.505 -1.467 RESID 75 (I): C 175.282 175.282 174.661 0.621 RESID 75 (I): CA 60.408 60.408 59.831 0.577 RESID 75 (I): CB 40.028 40.028 40.999 -0.971 RESID 75 (I): H 8.587 8.587 8.742 -0.155 RESID 76 (H): N 128.633 128.633 124.833 3.800 RESID 76 (H): CA 56.453 56.453 54.690 1.763 RESID 76 (H): CB 29.368 29.368 33.436 -4.068 RESID 76 (H): H 9.145 9.145 8.211 0.934 RESID 77 (H): HA 4.822 4.822 5.003 -0.181 RESID 77 (H): C 170.942 170.942 172.749 -1.807 RESID 77 (H): CA 54.441 54.441 54.556 -0.115 RESID 77 (H): CB 34.768 34.768 32.388 2.380 RESID 78 (L): N 114.526 114.526 119.540 -5.014 RESID 78 (L): HA 4.540 4.540 4.521 0.019 RESID 78 (L): C 177.855 177.855 177.043 0.812 RESID 78 (L): CA 54.020 54.020 53.273 0.747 RESID 78 (L): CB 46.643 46.643 44.999 1.644 RESID 78 (L): H 7.077 7.077 8.479 -1.402 RESID 79 (D): N 123.675 123.675 119.894 3.781 RESID 79 (D): HA 4.452 4.452 4.668 -0.216 RESID 79 (D): C 177.872 177.872 178.076 -0.204 RESID 79 (D): CA 57.458 57.458 56.034 1.424 RESID 79 (D): CB 40.739 40.739 41.464 -0.725 RESID 79 (D): H 8.783 8.783 8.738 0.045 RESID 80 (E): N 115.578 115.578 120.804 -5.226 RESID 80 (E): HA 4.156 4.156 4.287 -0.132 RESID 80 (E): C 175.108 175.108 175.455 -0.347 RESID 80 (E): CA 56.661 56.661 56.475 0.186 RESID 80 (E): CB 28.604 28.604 28.933 -0.329 RESID 80 (E): H 9.146 9.146 8.986 0.160 RESID 81 (C): N 125.642 125.642 118.014 7.628 RESID 81 (C): HA 4.814 4.814 4.737 0.077 RESID 81 (C): C 175.453 175.453 172.357 3.096 RESID 81 (C): CA 56.298 56.298 55.128 1.170 RESID 81 (C): CB 30.378 30.378 29.390 0.989 RESID 81 (C): H 7.146 7.146 7.589 -0.443 RESID 82 (P): HA 4.311 4.311 4.272 0.039 RESID 82 (P): CA 64.536 64.536 63.662 0.874 RESID 82 (P): CB 32.069 32.069 31.772 0.297 RESID 83 (H): N 124.416 124.416 122.769 1.647 RESID 83 (H): HA 4.511 4.511 4.422 0.089 RESID 83 (H): C 178.820 178.820 177.111 1.709 RESID 83 (H): CA 59.042 59.042 57.064 1.978 RESID 83 (H): CB 28.921 28.921 30.333 -1.412 RESID 83 (H): H 8.936 8.936 8.583 0.353 RESID 84 (S): N 129.973 129.973 119.442 10.531 RESID 84 (S): HA 4.152 4.152 4.090 0.062 RESID 84 (S): C 175.397 175.397 175.896 -0.499 RESID 84 (S): CA 63.873 63.873 61.345 2.528 RESID 84 (S): CB 65.516 65.516 62.528 2.988 RESID 84 (S): H 11.408 11.408 8.911 2.497 RESID 85 (Q): N 118.214 118.214 120.817 -2.603 RESID 85 (Q): HA 3.701 3.701 4.034 -0.333 RESID 85 (Q): C 178.213 178.213 177.838 0.375 RESID 85 (Q): CA 58.201 58.201 58.582 -0.381 RESID 85 (Q): CB 27.294 27.294 27.755 -0.461 RESID 85 (Q): H 8.192 8.192 8.125 0.067 RESID 86 (A): N 121.790 121.790 122.001 -0.211 RESID 86 (A): HA 4.099 4.099 4.194 -0.095 RESID 86 (A): C 180.512 180.512 179.505 1.007 RESID 86 (A): CA 54.742 54.742 54.512 0.230 RESID 86 (A): CB 18.559 18.559 18.435 0.124 RESID 86 (A): H 7.748 7.748 8.015 -0.267 RESID 87 (L): N 118.528 118.528 119.329 -0.801 RESID 87 (L): HA 4.076 4.076 4.232 -0.156 RESID 87 (L): CA 57.266 57.266 56.985 0.281 RESID 87 (L): CB 41.947 41.947 41.981 -0.034 RESID 87 (L): H 7.918 7.918 7.529 0.389 RESID 88 (K): N 120.398 120.398 119.977 0.421 RESID 88 (K): H 7.932 7.932 8.493 -0.561 RESID 89 (K): N 115.219 115.219 119.654 -4.435 RESID 89 (K): HA 3.790 3.790 4.098 -0.308 RESID 89 (K): C 178.614 178.614 178.970 -0.356 RESID 89 (K): CA 59.308 59.308 58.826 0.482 RESID 89 (K): CB 32.530 32.530 31.598 0.932 RESID 89 (K): H 6.889 6.889 7.412 -0.523 RESID 90 (V): N 110.991 110.991 119.236 -8.245 RESID 90 (V): HA 4.049 4.049 3.594 0.455 RESID 90 (V): C 178.054 178.054 178.077 -0.023 RESID 90 (V): CA 64.467 64.467 66.376 -1.909 RESID 90 (V): CB 31.625 31.625 31.648 -0.023 RESID 90 (V): H 6.748 6.748 7.306 -0.558 RESID 91 (F): N 124.010 124.010 116.664 7.346 RESID 91 (F): HA 3.829 3.829 4.314 -0.485 RESID 91 (F): C 177.496 177.496 176.726 0.770 RESID 91 (F): CA 61.854 61.854 60.972 0.882 RESID 91 (F): CB 41.828 41.828 38.747 3.081 RESID 91 (F): H 8.722 8.722 7.800 0.922 RESID 92 (A): N 118.444 118.444 118.849 -0.405 RESID 92 (A): HA 4.185 4.185 4.365 -0.180 RESID 92 (A): C 180.660 180.660 178.330 2.330 RESID 92 (A): CA 54.288 54.288 53.346 0.942 RESID 92 (A): CB 18.487 18.487 18.821 -0.334 RESID 92 (A): H 8.695 8.695 7.399 1.296 RESID 93 (E): N 112.263 112.263 117.507 -5.244 RESID 93 (E): HA 4.156 4.156 4.380 -0.224 RESID 93 (E): C 175.641 175.641 177.109 -1.468 RESID 93 (E): CA 55.883 55.883 57.053 -1.170 RESID 93 (E): CB 30.495 30.495 30.706 -0.210 RESID 93 (E): H 7.108 7.108 7.831 -0.723 RESID 94 (N): N 120.422 120.422 120.498 -0.076 RESID 94 (N): HA 4.590 4.590 4.866 -0.276 RESID 94 (N): C 174.151 174.151 174.771 -0.620 RESID 94 (N): CA 54.056 54.056 52.398 1.658 RESID 94 (N): CB 38.723 38.723 38.090 0.633 RESID 94 (N): H 7.269 7.269 8.674 -1.405 RESID 95 (K): N 127.497 127.497 124.626 2.871 RESID 95 (K): HA 3.770 3.770 3.822 -0.052 RESID 95 (K): C 178.959 178.959 177.665 1.294 RESID 95 (K): CA 59.337 59.337 60.610 -1.273 RESID 95 (K): CB 32.170 32.170 32.655 -0.485 RESID 95 (K): H 8.672 8.672 7.943 0.729 RESID 96 (E): N 119.409 119.409 118.231 1.178 RESID 96 (E): HA 3.984 3.984 4.085 -0.101 RESID 96 (E): C 179.574 179.574 179.168 0.406 RESID 96 (E): CA 59.955 59.955 59.085 0.870 RESID 96 (E): CB 29.246 29.246 29.291 -0.045 RESID 96 (E): H 7.988 7.988 8.580 -0.592 RESID 97 (I): N 122.621 122.621 120.155 2.466 RESID 97 (I): HA 3.224 3.224 3.859 -0.635 RESID 97 (I): C 177.158 177.158 178.044 -0.886 RESID 97 (I): CA 65.787 65.787 64.207 1.580 RESID 97 (I): CB 37.710 37.710 38.036 -0.326 RESID 97 (I): H 8.484 8.484 7.550 0.934 RESID 98 (Q): N 115.619 115.619 120.068 -4.449 RESID 98 (Q): HA 3.481 3.481 4.174 -0.693 RESID 98 (Q): C 178.097 178.097 178.354 -0.257 RESID 98 (Q): CA 58.601 58.601 59.669 -1.068 RESID 98 (Q): CB 28.834 28.834 28.703 0.131 RESID 98 (Q): H 8.046 8.046 8.516 -0.470 RESID 99 (K): N 116.464 116.464 118.590 -2.126 RESID 99 (K): HA 4.125 4.125 4.121 0.004 RESID 99 (K): C 179.740 179.740 178.995 0.745 RESID 99 (K): CA 57.955 57.955 58.951 -0.996 RESID 99 (K): CB 32.054 32.054 32.369 -0.315 RESID 99 (K): H 7.578 7.578 7.961 -0.383 RESID 100 (L): N 122.576 122.576 120.333 2.243 RESID 100 (L): HA 4.128 4.128 4.356 -0.228 RESID 100 (L): C 178.481 178.481 179.176 -0.695 RESID 100 (L): CA 57.044 57.044 57.438 -0.394 RESID 100 (L): CB 41.883 41.883 41.971 -0.089 RESID 100 (L): H 7.916 7.916 7.518 0.398 RESID 101 (A): N 119.534 119.534 120.151 -0.617 RESID 101 (A): HA 3.810 3.810 4.571 -0.761 RESID 101 (A): C 177.520 177.520 178.192 -0.672 RESID 101 (A): CA 54.772 54.772 54.187 0.585 RESID 101 (A): CB 17.737 17.737 18.541 -0.804 RESID 101 (A): H 8.511 8.511 7.833 0.678 RESID 102 (E): N 113.081 113.081 117.397 -4.316 RESID 102 (E): HA 4.113 4.113 4.137 -0.024 RESID 102 (E): C 178.295 178.295 177.989 0.306 RESID 102 (E): CA 58.285 58.285 58.810 -0.525 RESID 102 (E): CB 29.952 29.952 29.778 0.174 RESID 102 (E): H 7.039 7.039 7.671 -0.632 RESID 103 (Q): N 116.244 116.244 116.538 -0.294 RESID 103 (Q): HA 4.107 4.107 4.129 -0.022 RESID 103 (Q): C 173.173 173.173 176.417 -3.244 RESID 103 (Q): CA 56.094 56.094 56.691 -0.596 RESID 103 (Q): CB 28.703 28.703 29.059 -0.356 RESID 103 (Q): H 8.167 8.167 7.405 0.762 RESID 104 (F): N 116.822 116.822 117.597 -0.775 RESID 104 (F): HA 4.645 4.645 4.593 0.052 RESID 104 (F): C 177.346 177.346 176.289 1.057 RESID 104 (F): CA 57.254 57.254 57.549 -0.295 RESID 104 (F): CB 40.897 40.897 41.048 -0.151 RESID 104 (F): H 7.633 7.633 7.306 0.327 RESID 105 (V): N 120.799 120.799 121.310 -0.511 RESID 105 (V): HA 3.867 3.867 4.124 -0.257 RESID 105 (V): C 174.191 174.191 174.933 -0.742 RESID 105 (V): CA 63.450 63.450 62.697 0.753 RESID 105 (V): CB 31.566 31.566 32.483 -0.917 RESID 105 (V): H 8.943 8.943 8.709 0.234 RESID 106 (L): N 129.105 129.105 126.830 2.275 RESID 106 (L): HA 4.850 4.850 4.675 0.175 RESID 106 (L): CA 53.854 53.854 54.101 -0.247 RESID 106 (L): CB 44.478 44.478 45.884 -1.406 RESID 106 (L): H 8.432 8.432 8.372 0.060 RESID 107 (L): N 123.682 123.682 126.458 -2.776 RESID 107 (L): H 8.298 8.298 7.954 0.344 RESID 108 (N): N 125.520 125.520 123.690 1.830 RESID 108 (N): CA 51.631 51.631 52.882 -1.251 RESID 108 (N): CB 41.484 41.484 38.387 3.097 RESID 108 (N): H 9.761 9.761 8.913 0.848 RESID 109 (L): N 122.070 122.070 125.970 -3.900 RESID 109 (L): H 8.563 8.563 7.870 0.693 RESID 110 (V): HA 5.100 5.100 4.143 0.957 RESID 110 (V): CA 59.157 59.157 62.345 -3.188 RESID 111 (Y): N 120.641 120.641 125.301 -4.660 RESID 111 (Y): HA 4.569 4.569 4.727 -0.158 RESID 111 (Y): C 175.393 175.393 174.550 0.843 RESID 111 (Y): CA 57.736 57.736 56.535 1.202 RESID 111 (Y): CB 39.426 39.426 42.405 -2.979 RESID 111 (Y): H 8.255 8.255 8.007 0.248 RESID 114 (T): HA 4.180 4.180 4.341 -0.161 RESID 114 (T): CA 61.295 61.295 61.244 0.051 RESID 114 (T): CB 68.683 68.683 70.260 -1.577 RESID 115 (D): N 121.026 121.026 128.524 -7.498 RESID 115 (D): C 177.959 177.959 176.183 1.776 RESID 115 (D): CA 53.276 53.276 53.032 0.244 RESID 115 (D): H 7.746 7.746 8.423 -0.677 RESID 116 (K): N 129.056 129.056 125.361 3.695 RESID 116 (K): HA 3.828 3.828 4.376 -0.548 RESID 116 (K): C 179.118 179.118 178.091 1.027 RESID 116 (K): CA 57.957 57.957 57.561 0.396 RESID 116 (K): CB 31.273 31.273 32.455 -1.182 RESID 116 (K): H 8.873 8.873 8.848 0.025 RESID 117 (H): N 116.887 116.887 118.393 -1.506 RESID 117 (H): HA 4.290 4.290 4.422 -0.132 RESID 117 (H): C 175.622 175.622 177.209 -1.587 RESID 117 (H): CA 57.865 57.865 58.553 -0.688 RESID 117 (H): CB 27.704 27.704 30.416 -2.712 RESID 117 (H): H 8.707 8.707 8.537 0.170 RESID 118 (L): N 113.733 113.733 119.462 -5.729 RESID 118 (L): HA 4.290 4.290 4.181 0.109 RESID 118 (L): C 175.949 175.949 177.213 -1.264 RESID 118 (L): CA 53.982 53.982 57.380 -3.398 RESID 118 (L): CB 41.734 41.734 43.027 -1.293 RESID 118 (L): H 7.332 7.332 7.894 -0.562 RESID 119 (S): N 111.979 111.979 110.315 1.664 RESID 119 (S): HA 4.632 4.632 4.813 -0.181 RESID 119 (S): C 173.830 173.830 172.460 1.370 RESID 119 (S): CA 55.581 55.581 54.789 0.792 RESID 119 (S): CB 62.367 62.367 64.496 -2.128 RESID 119 (S): H 7.268 7.268 7.449 -0.181 RESID 120 (P): HA 4.384 4.384 4.569 -0.185 RESID 120 (P): C 177.881 177.881 176.928 0.953 RESID 120 (P): CA 65.292 65.292 64.353 0.939 RESID 120 (P): CB 31.942 31.942 32.077 -0.135 RESID 121 (D): N 117.614 117.614 118.350 -0.736 RESID 121 (D): HA 4.960 4.960 4.924 0.036 RESID 121 (D): C 174.734 174.734 176.131 -1.397 RESID 121 (D): CA 51.999 51.999 53.446 -1.447 RESID 121 (D): CB 40.327 40.327 41.211 -0.884 RESID 121 (D): H 8.882 8.882 7.653 1.229 RESID 122 (G): N 106.815 106.815 107.023 -0.208 RESID 122 (G): C 173.401 173.401 175.610 -2.209 RESID 122 (G): CA 43.814 43.814 45.309 -1.495 RESID 122 (G): H 6.973 6.973 7.663 -0.690 RESID 123 (Q): N 118.319 118.319 119.905 -1.586 RESID 123 (Q): HA 3.984 3.984 4.132 -0.148 RESID 123 (Q): C 174.141 174.141 176.087 -1.946 RESID 123 (Q): CA 54.717 54.717 57.062 -2.345 RESID 123 (Q): CB 27.267 27.267 28.030 -0.763 RESID 123 (Q): H 8.224 8.224 8.477 -0.253 RESID 124 (Y): N 117.220 117.220 117.737 -0.517 RESID 124 (Y): HA 4.596 4.596 4.454 0.142 RESID 124 (Y): C 173.402 173.402 176.676 -3.274 RESID 124 (Y): CA 54.672 54.672 57.792 -3.120 RESID 124 (Y): CB 38.970 38.970 38.472 0.498 RESID 124 (Y): H 5.954 5.954 7.516 -1.562 RESID 125 (V): N 109.249 109.249 120.226 -10.977 RESID 125 (V): HA 4.572 4.572 3.841 0.731 RESID 125 (V): C 173.254 173.254 174.726 -1.472 RESID 125 (V): CA 57.982 57.982 63.613 -5.631 RESID 125 (V): CB 35.376 35.376 31.539 3.837 RESID 125 (V): H 8.303 8.303 8.459 -0.156 RESID 127 (R): HA 5.178 5.178 4.248 0.930 RESID 127 (R): CA 55.689 55.689 55.914 -0.225 RESID 128 (I): N 127.696 127.696 125.279 2.417 RESID 128 (I): HA 5.088 5.088 4.069 1.019 RESID 128 (I): CA 61.063 61.063 60.669 0.394 RESID 128 (I): CB 39.101 39.101 37.159 1.942 RESID 128 (I): H 9.099 9.099 8.279 0.820 RESID 129 (M): N 122.683 122.683 125.867 -3.184 RESID 129 (M): C 174.006 174.006 173.833 0.173 RESID 129 (M): CA 51.503 51.503 53.721 -2.218 RESID 129 (M): CB 34.764 34.764 36.613 -1.849 RESID 129 (M): H 8.496 8.496 8.574 -0.078 RESID 130 (F): N 118.014 118.014 118.565 -0.551 RESID 130 (F): HA 5.589 5.589 4.756 0.833 RESID 130 (F): C 174.811 174.811 174.173 0.638 RESID 130 (F): CA 56.432 56.432 55.518 0.914 RESID 130 (F): CB 41.941 41.941 40.699 1.242 RESID 130 (F): H 8.573 8.573 7.873 0.700 RESID 131 (V): N 122.847 122.847 117.843 5.004 RESID 131 (V): HA 4.337 4.337 4.537 -0.200 RESID 131 (V): C 174.303 174.303 174.425 -0.122 RESID 131 (V): CA 61.405 61.405 59.256 2.149 RESID 131 (V): CB 34.679 34.679 35.534 -0.855 RESID 131 (V): H 9.855 9.855 8.865 0.990 RESID 132 (D): N 128.042 128.042 121.320 6.722 RESID 132 (D): HA 4.883 4.883 5.268 -0.385 RESID 132 (D): C 174.958 174.958 176.221 -1.263 RESID 132 (D): CA 53.082 53.082 51.697 1.385 RESID 132 (D): CB 45.484 45.484 42.234 3.250 RESID 132 (D): H 8.399 8.399 8.620 -0.221 RESID 133 (P): HA 4.566 4.566 4.364 0.202 RESID 133 (P): C 175.650 175.650 176.654 -1.004 RESID 133 (P): CA 65.207 65.207 64.261 0.946 RESID 133 (P): CB 31.858 31.858 31.746 0.112 RESID 134 (S): N 111.171 111.171 112.799 -1.628 RESID 134 (S): HA 4.122 4.122 4.392 -0.270 RESID 134 (S): C 175.303 175.303 174.653 0.650 RESID 134 (S): CA 60.237 60.237 59.678 0.559 RESID 134 (S): CB 64.471 64.471 63.117 1.354 RESID 134 (S): H 8.154 8.154 8.573 -0.419 RESID 135 (L): N 118.112 118.112 116.265 1.847 RESID 135 (L): HA 3.683 3.683 4.029 -0.346 RESID 135 (L): C 175.886 175.886 176.186 -0.300 RESID 135 (L): CA 56.548 56.548 56.019 0.529 RESID 135 (L): CB 36.922 36.922 40.373 -3.450 RESID 135 (L): H 9.194 9.194 8.155 1.039 RESID 136 (T): N 116.048 116.048 111.177 4.871 RESID 136 (T): HA 4.191 4.191 4.494 -0.303 RESID 136 (T): C 173.771 173.771 172.542 1.229 RESID 136 (T): CA 62.123 62.123 61.035 1.088 RESID 136 (T): CB 70.407 70.407 70.100 0.307 RESID 136 (T): H 7.022 7.022 7.494 -0.472 RESID 137 (V): N 129.098 129.098 120.101 8.997 RESID 137 (V): HA 3.874 3.874 4.668 -0.794 RESID 137 (V): C 177.079 177.079 175.282 1.797 RESID 137 (V): CA 64.163 64.163 60.538 3.625 RESID 137 (V): CB 31.858 31.858 33.659 -1.801 RESID 137 (V): H 9.039 9.039 8.406 0.633 RESID 138 (R): N 128.421 128.421 129.386 -0.965 RESID 138 (R): HA 4.724 4.724 4.257 0.467 RESID 138 (R): C 177.315 177.315 175.752 1.563 RESID 138 (R): CA 50.845 50.845 55.176 -4.331 RESID 138 (R): CB 25.210 25.210 28.234 -3.024 RESID 138 (R): H 9.355 9.355 8.447 0.908 RESID 139 (A): N 130.638 130.638 124.759 5.879 RESID 139 (A): HA 4.128 4.128 4.066 0.062 RESID 139 (A): C 170.819 170.819 177.212 -6.393 RESID 139 (A): CA 53.517 53.517 53.053 0.464 RESID 139 (A): CB 18.047 18.047 17.565 0.482 RESID 139 (A): H 8.340 8.340 8.334 0.006 RESID 140 (D): N 113.599 113.599 116.076 -2.477 RESID 140 (D): HA 4.356 4.356 4.458 -0.102 RESID 140 (D): C 175.173 175.173 175.815 -0.642 RESID 140 (D): CA 54.097 54.097 55.651 -1.554 RESID 140 (D): CB 39.219 39.219 41.080 -1.861 RESID 140 (D): H 9.653 9.653 8.476 1.177 RESID 141 (I): N 122.867 122.867 120.136 2.731 RESID 141 (I): HA 4.332 4.332 4.264 0.068 RESID 141 (I): C 174.778 174.778 175.594 -0.816 RESID 141 (I): CA 62.464 62.464 61.780 0.684 RESID 141 (I): CB 36.210 36.210 37.602 -1.392 RESID 141 (I): H 7.541 7.541 7.853 -0.312 RESID 142 (T): N 117.525 117.525 121.562 -4.037 RESID 142 (T): HA 4.721 4.721 4.702 0.019 RESID 142 (T): C 175.898 175.898 174.316 1.582 RESID 142 (T): CA 59.199 59.199 60.563 -1.364 RESID 142 (T): CB 71.817 71.817 70.721 1.096 RESID 142 (T): H 7.816 7.816 8.307 -0.491 RESID 143 (G): N 109.853 109.853 114.660 -4.807 RESID 143 (G): C 174.389 174.389 174.042 0.347 RESID 143 (G): CA 44.291 44.291 46.100 -1.809 RESID 143 (G): H 8.891 8.891 8.474 0.417 RESID 144 (R): N 116.076 116.076 118.473 -2.397 RESID 144 (R): HA 4.006 4.006 4.382 -0.376 RESID 144 (R): C 176.521 176.521 174.427 2.094 RESID 144 (R): CA 55.989 55.989 56.156 -0.167 RESID 144 (R): CB 30.851 30.851 30.291 0.560 RESID 144 (R): H 8.108 8.108 7.775 0.333 RESID 145 (Y): N 123.010 123.010 122.740 0.270 RESID 145 (Y): HA 4.506 4.506 4.520 -0.014 RESID 145 (Y): C 178.395 178.395 175.714 2.681 RESID 145 (Y): CA 57.217 57.217 58.048 -0.832 RESID 145 (Y): CB 37.232 37.232 38.084 -0.852 RESID 145 (Y): H 8.825 8.825 8.576 0.249 RESID 146 (S): N 120.152 120.152 119.000 1.152 RESID 146 (S): HA 3.948 3.948 4.313 -0.365 RESID 146 (S): C 174.939 174.939 174.674 0.265 RESID 146 (S): CA 60.850 60.850 59.972 0.878 RESID 146 (S): CB 62.776 62.776 63.603 -0.827 RESID 146 (S): H 8.616 8.616 8.415 0.201 RESID 147 (N): N 116.146 116.146 119.714 -3.568 RESID 147 (N): HA 4.558 4.558 4.828 -0.270 RESID 147 (N): C 173.693 173.693 173.907 -0.214 RESID 147 (N): CA 53.209 53.209 51.867 1.342 RESID 147 (N): CB 37.534 37.534 37.532 0.002 RESID 147 (N): H 8.374 8.374 7.926 0.448 RESID 148 (R): N 121.673 121.673 118.359 3.314 RESID 148 (R): HA 4.226 4.226 3.846 0.380 RESID 148 (R): C 176.358 176.358 175.993 0.365 RESID 148 (R): CA 55.251 55.251 56.889 -1.638 RESID 148 (R): CB 30.973 30.973 27.669 3.304 RESID 148 (R): H 6.782 6.782 8.021 -1.239 RESID 149 (L): N 125.966 125.966 120.725 5.241 RESID 149 (L): HA 3.776 3.776 3.793 -0.017 RESID 149 (L): C 175.787 175.787 176.223 -0.436 RESID 149 (L): CA 57.640 57.640 56.754 0.886 RESID 149 (L): CB 43.153 43.153 42.346 0.807 RESID 149 (L): H 9.976 9.976 7.879 2.097 RESID 150 (Y): N 115.137 115.137 114.886 0.251 RESID 150 (Y): HA 4.947 4.947 4.592 0.355 RESID 150 (Y): C 174.449 174.449 175.090 -0.641 RESID 150 (Y): CA 55.986 55.986 56.153 -0.167 RESID 150 (Y): CB 38.660 38.660 40.427 -1.767 RESID 150 (Y): H 8.272 8.272 7.449 0.823 RESID 151 (A): N 121.349 121.349 123.893 -2.544 RESID 151 (A): HA 5.086 5.086 4.131 0.955 RESID 151 (A): C 177.541 177.541 176.507 1.034 RESID 151 (A): CA 51.614 51.614 51.399 0.215 RESID 151 (A): CB 21.262 21.262 19.858 1.404 RESID 151 (A): H 7.515 7.515 8.293 -0.778 RESID 152 (Y): N 115.287 115.287 118.590 -3.303 RESID 152 (Y): HA 4.693 4.693 4.603 0.090 RESID 152 (Y): C 173.749 173.749 175.310 -1.561 RESID 152 (Y): CA 58.142 58.142 57.498 0.644 RESID 152 (Y): CB 42.827 42.827 37.893 4.934 RESID 152 (Y): H 6.916 6.916 8.470 -1.554 RESID 153 (E): N 122.624 122.624 123.843 -1.219 RESID 153 (E): HA 4.951 4.951 4.844 0.107 RESID 153 (E): C 175.895 175.895 174.982 0.913 RESID 153 (E): CA 54.029 54.029 52.707 1.322 RESID 153 (E): CB 29.513 29.513 31.110 -1.597 RESID 153 (E): H 9.508 9.508 8.145 1.363 RESID 154 (P): HA 4.119 4.119 4.198 -0.079 RESID 154 (P): C 176.457 176.457 177.593 -1.136 RESID 154 (P): CA 66.240 66.240 65.791 0.449 RESID 154 (P): CB 31.682 31.682 31.762 -0.080 RESID 155 (A): N 114.721 114.721 116.299 -1.578 RESID 155 (A): HA 4.372 4.372 4.237 0.135 RESID 155 (A): C 178.528 178.528 177.891 0.637 RESID 155 (A): CA 53.148 53.148 53.424 -0.276 RESID 155 (A): CB 18.782 18.782 18.731 0.051 RESID 155 (A): H 7.697 7.697 7.824 -0.127 RESID 156 (D): N 117.502 117.502 119.254 -1.752 RESID 156 (D): HA 5.154 5.154 4.904 0.250 RESID 156 (D): C 176.756 176.756 177.218 -0.462 RESID 156 (D): CA 54.742 54.742 53.963 0.779 RESID 156 (D): CB 42.326 42.326 41.317 1.009 RESID 156 (D): H 8.493 8.493 8.054 0.439 RESID 157 (T): N 111.372 111.372 113.990 -2.618 RESID 157 (T): HA 3.738 3.738 3.939 -0.201 RESID 157 (T): C 176.023 176.023 175.803 0.220 RESID 157 (T): CA 66.673 66.673 66.386 0.287 RESID 157 (T): CB 67.967 67.967 68.281 -0.314 RESID 157 (T): H 7.428 7.428 7.726 -0.298 RESID 158 (A): N 123.853 123.853 124.088 -0.235 RESID 158 (A): HA 4.133 4.133 4.106 0.027 RESID 158 (A): C 179.987 179.987 179.618 0.369 RESID 158 (A): CA 55.545 55.545 54.724 0.821 RESID 158 (A): CB 17.458 17.458 17.891 -0.433 RESID 158 (A): H 8.663 8.663 8.243 0.420 RESID 159 (L): N 121.199 121.199 120.958 0.241 RESID 159 (L): HA 4.229 4.229 4.102 0.127 RESID 159 (L): C 178.342 178.342 178.718 -0.376 RESID 159 (L): CA 57.329 57.329 57.300 0.028 RESID 159 (L): CB 41.956 41.956 41.655 0.301 RESID 159 (L): H 7.444 7.444 7.494 -0.050 RESID 160 (L): N 119.836 119.836 119.590 0.246 RESID 160 (L): HA 3.963 3.963 4.012 -0.049 RESID 160 (L): C 178.168 178.168 179.228 -1.060 RESID 160 (L): CA 58.475 58.475 58.349 0.126 RESID 160 (L): CB 40.915 40.915 40.448 0.467 RESID 160 (L): H 8.430 8.430 7.882 0.548 RESID 161 (L): N 120.046 120.046 119.994 0.052 RESID 161 (L): HA 4.000 4.000 3.824 0.176 RESID 161 (L): C 178.848 178.848 178.586 0.262 RESID 161 (L): CA 58.524 58.524 58.150 0.374 RESID 161 (L): CB 42.005 42.005 41.549 0.456 RESID 161 (L): H 8.127 8.127 7.876 0.251 RESID 162 (D): N 119.057 119.057 118.757 0.300 RESID 162 (D): HA 4.267 4.267 4.193 0.074 RESID 162 (D): C 179.299 179.299 178.859 0.440 RESID 162 (D): CA 57.699 57.699 57.850 -0.151 RESID 162 (D): CB 40.564 40.564 40.766 -0.202 RESID 162 (D): H 7.872 7.872 8.517 -0.645 RESID 163 (N): N 122.268 122.268 118.077 4.191 RESID 163 (N): HA 4.423 4.423 4.598 -0.175 RESID 163 (N): C 177.256 177.256 178.070 -0.814 RESID 163 (N): CA 54.502 54.502 56.003 -1.501 RESID 163 (N): CB 36.821 36.821 39.037 -2.216 RESID 163 (N): H 8.711 8.711 8.365 0.346 RESID 164 (M): N 122.448 122.448 117.975 4.473 RESID 164 (M): HA 3.583 3.583 2.658 0.925 RESID 164 (M): C 178.272 178.272 177.612 0.660 RESID 164 (M): CA 59.617 59.617 57.836 1.781 RESID 164 (M): CB 34.481 34.481 32.055 2.426 RESID 164 (M): H 8.704 8.704 8.183 0.521 RESID 165 (K): N 117.243 117.243 119.467 -2.224 RESID 165 (K): HA 3.869 3.869 4.149 -0.280 RESID 165 (K): C 180.050 180.050 178.822 1.228 RESID 165 (K): CA 60.517 60.517 58.195 2.322 RESID 165 (K): CB 31.836 31.836 32.012 -0.176 RESID 165 (K): H 7.767 7.767 8.280 -0.513 RESID 166 (K): N 120.486 120.486 118.340 2.146 RESID 166 (K): HA 3.853 3.853 4.184 -0.331 RESID 166 (K): C 179.232 179.232 178.625 0.607 RESID 166 (K): CA 60.171 60.171 58.424 1.747 RESID 166 (K): CB 32.783 32.783 32.130 0.653 RESID 166 (K): H 7.914 7.914 7.667 0.247 RESID 167 (A): N 122.426 122.426 120.871 1.555 RESID 167 (A): HA 3.625 3.625 4.316 -0.691 RESID 167 (A): C 177.616 177.616 177.474 0.142 RESID 167 (A): CA 54.246 54.246 54.596 -0.350 RESID 167 (A): CB 18.261 18.261 18.874 -0.613 RESID 167 (A): H 7.801 7.801 7.262 0.539 RESID 168 (L): N 113.735 113.735 114.112 -0.377 RESID 168 (L): HA 3.747 3.747 4.552 -0.805 RESID 168 (L): C 177.322 177.322 177.108 0.214 RESID 168 (L): CA 55.892 55.892 53.853 2.039 RESID 168 (L): CB 42.159 42.159 41.317 0.842 RESID 168 (L): H 7.010 7.010 7.313 -0.303 RESID 169 (K): N 123.034 123.034 121.268 1.766 RESID 169 (K): HA 4.331 4.331 4.158 0.173 RESID 169 (K): C 174.307 174.307 176.484 -2.177 RESID 169 (K): CA 55.382 55.382 57.348 -1.966 RESID 169 (K): CB 29.718 29.718 32.548 -2.830 RESID 169 (K): H 7.202 7.202 7.277 -0.075 RESID 170 (L): N 120.490 120.490 119.779 0.711 RESID 170 (L): HA 3.980 3.980 4.349 -0.369 RESID 170 (L): C 178.427 178.427 176.106 2.321 RESID 170 (L): CA 54.884 54.884 54.848 0.036 RESID 170 (L): CB 40.903 40.903 42.523 -1.620 RESID 170 (L): H 7.334 7.334 7.395 -0.061 RESID 171 (L): N 120.084 120.084 126.829 -6.745 RESID 171 (L): HA 4.040 4.040 4.589 -0.549 RESID 171 (L): C 178.231 178.231 176.859 1.372 RESID 171 (L): CA 55.750 55.750 54.395 1.355 RESID 171 (L): CB 41.734 41.734 43.408 -1.674 RESID 171 (L): H 8.614 8.614 8.281 0.333 RESID 172 (K): N 121.059 121.059 125.095 -4.036 RESID 172 (K): HA 4.333 4.333 4.431 -0.098 RESID 172 (K): C 174.388 174.388 175.224 -0.836 RESID 172 (K): CA 55.903 55.903 56.191 -0.288 RESID 172 (K): CB 32.681 32.681 32.580 0.101 RESID 172 (K): H 8.468 8.468 8.555 -0.087 RESID 173 (T): N 116.267 116.267 115.757 0.510 RESID 173 (T): HA 4.261 4.261 4.416 -0.155 RESID 173 (T): C 174.267 174.267 173.118 1.149 RESID 173 (T): CA 61.867 61.867 61.455 0.412 RESID 173 (T): CB 69.848 69.848 70.260 -0.412 RESID 173 (T): H 8.095 8.095 7.577 0.518 RESID 174 (E): N 123.648 123.648 126.585 -2.937 RESID 174 (E): HA 4.288 4.288 4.290 -0.002 RESID 174 (E): C 175.178 175.178 175.352 -0.174 RESID 174 (E): CA 56.205 56.205 56.463 -0.258 RESID 174 (E): CB 30.353 30.353 29.891 0.462 RESID 174 (E): H 8.293 8.293 8.469 -0.176 N HA C CA CB H RESID 53 (I): ----- ----- ----- ----- 0.066 ----- RESID 58 (Y): ----- 0.167 -0.829 -0.602 1.093 ----- RESID 59 (E): -3.582 ----- ----- 1.714 -0.391 0.828 RESID 60 (A): -1.096 ----- ----- -0.242 0.531 0.321 RESID 61 (A): 1.420 -0.212 ----- 0.225 0.885 0.536 RESID 62 (L): -2.015 -0.356 -6.684 -0.451 0.894 0.178 RESID 63 (Y): -2.364 0.020 1.360 -0.824 -0.277 -1.253 RESID 64 (K): 1.441 -0.310 -2.477 0.276 0.729 0.002 RESID 65 (S): 2.519 0.003 0.279 -0.919 1.143 0.050 RESID 66 (K): -4.098 0.211 1.807 0.376 0.288 0.309 RESID 67 (T): -3.364 -0.301 0.436 0.121 0.523 0.409 RESID 68 (S): -0.394 -0.074 0.342 1.579 1.181 0.214 RESID 69 (N): -8.171 -0.182 -0.116 0.123 1.294 0.148 RESID 70 (K): -2.004 -0.191 ----- -0.021 -0.273 -0.462 RESID 71 (P): ----- -0.056 -3.484 -0.984 -0.467 ----- RESID 72 (L): 1.473 0.434 -0.588 -1.362 -0.264 0.831 RESID 73 (M): 3.988 ----- -2.146 0.279 -1.102 0.714 RESID 74 (I): -1.803 0.279 1.022 -1.011 1.174 -0.384 RESID 75 (I): -0.719 -1.467 0.621 0.577 -0.971 -0.155 RESID 76 (H): 3.800 ----- ----- 1.763 -4.068 0.934 RESID 77 (H): ----- -0.181 -1.807 -0.115 2.380 ----- RESID 78 (L): -5.014 0.019 0.812 0.747 1.644 -1.402 RESID 79 (D): 3.781 -0.216 -0.204 1.424 -0.725 0.045 RESID 80 (E): -5.226 -0.132 -0.347 0.186 -0.329 0.160 RESID 81 (C): 7.628 0.077 3.096 1.170 0.989 -0.443 RESID 82 (P): ----- 0.039 ----- 0.874 0.297 ----- RESID 83 (H): 1.647 0.089 1.709 1.978 -1.412 0.353 RESID 84 (S): 10.531 0.062 -0.499 2.528 2.988 2.497 RESID 85 (Q): -2.603 -0.333 0.375 -0.381 -0.461 0.067 RESID 86 (A): -0.211 -0.095 1.007 0.230 0.124 -0.267 RESID 87 (L): -0.801 -0.156 ----- 0.281 -0.034 0.389 RESID 88 (K): 0.421 ----- ----- ----- ----- -0.561 RESID 89 (K): -4.435 -0.308 -0.356 0.482 0.932 -0.523 RESID 90 (V): -8.245 0.455 -0.023 -1.909 -0.023 -0.558 RESID 91 (F): 7.346 -0.485 0.770 0.882 3.081 0.922 RESID 92 (A): -0.405 -0.180 2.330 0.942 -0.334 1.296 RESID 93 (E): -5.244 -0.224 -1.468 -1.170 -0.210 -0.723 RESID 94 (N): -0.076 -0.276 -0.620 1.658 0.633 -1.405 RESID 95 (K): 2.871 -0.052 1.294 -1.273 -0.485 0.729 RESID 96 (E): 1.178 -0.101 0.406 0.870 -0.045 -0.592 RESID 97 (I): 2.466 -0.635 -0.886 1.580 -0.326 0.934 RESID 98 (Q): -4.449 -0.693 -0.257 -1.068 0.131 -0.470 RESID 99 (K): -2.126 0.004 0.745 -0.996 -0.315 -0.383 RESID 100 (L): 2.243 -0.228 -0.695 -0.394 -0.089 0.398 RESID 101 (A): -0.617 -0.761 -0.672 0.585 -0.804 0.678 RESID 102 (E): -4.316 -0.024 0.306 -0.525 0.174 -0.632 RESID 103 (Q): -0.294 -0.022 -3.244 -0.596 -0.356 0.762 RESID 104 (F): -0.775 0.052 1.057 -0.295 -0.151 0.327 RESID 105 (V): -0.511 -0.257 -0.742 0.753 -0.917 0.234 RESID 106 (L): 2.275 0.175 ----- -0.247 -1.406 0.060 RESID 107 (L): -2.776 ----- ----- ----- ----- 0.344 RESID 108 (N): 1.830 ----- ----- -1.251 3.097 0.848 RESID 109 (L): -3.900 ----- ----- ----- ----- 0.693 RESID 110 (V): ----- 0.957 ----- -3.188 ----- ----- RESID 111 (Y): -4.660 -0.158 0.843 1.202 -2.979 0.248 RESID 114 (T): ----- -0.161 ----- 0.051 -1.577 ----- RESID 115 (D): -7.498 ----- 1.776 0.244 ----- -0.677 RESID 116 (K): 3.695 -0.548 1.027 0.396 -1.182 0.025 RESID 117 (H): -1.506 -0.132 -1.587 -0.688 -2.712 0.170 RESID 118 (L): -5.729 0.109 -1.264 -3.398 -1.293 -0.562 RESID 119 (S): 1.664 -0.181 1.370 0.792 -2.128 -0.181 RESID 120 (P): ----- -0.185 0.953 0.939 -0.135 ----- RESID 121 (D): -0.736 0.036 -1.397 -1.447 -0.884 1.229 RESID 122 (G): -0.208 ----- -2.209 -1.495 ----- -0.690 RESID 123 (Q): -1.586 -0.148 -1.946 -2.345 -0.763 -0.253 RESID 124 (Y): -0.517 0.142 -3.274 -3.120 0.498 -1.562 RESID 125 (V): -10.977 0.731 -1.472 -5.631 3.837 -0.156 RESID 127 (R): ----- 0.930 ----- -0.225 ----- ----- RESID 128 (I): 2.417 1.019 ----- 0.394 1.942 0.820 RESID 129 (M): -3.184 ----- 0.173 -2.218 -1.849 -0.078 RESID 130 (F): -0.551 0.833 0.638 0.914 1.242 0.700 RESID 131 (V): 5.004 -0.200 -0.122 2.149 -0.855 0.990 RESID 132 (D): 6.722 -0.385 -1.263 1.385 3.250 -0.221 RESID 133 (P): ----- 0.202 -1.004 0.946 0.112 ----- RESID 134 (S): -1.628 -0.270 0.650 0.559 1.354 -0.419 RESID 135 (L): 1.847 -0.346 -0.300 0.529 -3.450 1.039 RESID 136 (T): 4.871 -0.303 1.229 1.088 0.307 -0.472 RESID 137 (V): 8.997 -0.794 1.797 3.625 -1.801 0.633 RESID 138 (R): -0.965 0.467 1.563 -4.331 -3.024 0.908 RESID 139 (A): 5.879 0.062 -6.393 0.464 0.482 0.006 RESID 140 (D): -2.477 -0.102 -0.642 -1.554 -1.861 1.177 RESID 141 (I): 2.731 0.068 -0.816 0.684 -1.392 -0.312 RESID 142 (T): -4.037 0.019 1.582 -1.364 1.096 -0.491 RESID 143 (G): -4.807 ----- 0.347 -1.809 ----- 0.417 RESID 144 (R): -2.397 -0.376 2.094 -0.167 0.560 0.333 RESID 145 (Y): 0.270 -0.014 2.681 -0.832 -0.852 0.249 RESID 146 (S): 1.152 -0.365 0.265 0.878 -0.827 0.201 RESID 147 (N): -3.568 -0.270 -0.214 1.342 0.002 0.448 RESID 148 (R): 3.314 0.380 0.365 -1.638 3.304 -1.239 RESID 149 (L): 5.241 -0.017 -0.436 0.886 0.807 2.097 RESID 150 (Y): 0.251 0.355 -0.641 -0.167 -1.767 0.823 RESID 151 (A): -2.544 0.955 1.034 0.215 1.404 -0.778 RESID 152 (Y): -3.303 0.090 -1.561 0.644 4.934 -1.554 RESID 153 (E): -1.219 0.107 0.913 1.322 -1.597 1.363 RESID 154 (P): ----- -0.079 -1.136 0.449 -0.080 ----- RESID 155 (A): -1.578 0.135 0.637 -0.276 0.051 -0.127 RESID 156 (D): -1.752 0.250 -0.462 0.779 1.009 0.439 RESID 157 (T): -2.618 -0.201 0.220 0.287 -0.314 -0.298 RESID 158 (A): -0.235 0.027 0.369 0.821 -0.433 0.420 RESID 159 (L): 0.241 0.127 -0.376 0.028 0.301 -0.050 RESID 160 (L): 0.246 -0.049 -1.060 0.126 0.467 0.548 RESID 161 (L): 0.052 0.176 0.262 0.374 0.456 0.251 RESID 162 (D): 0.300 0.074 0.440 -0.151 -0.202 -0.645 RESID 163 (N): 4.191 -0.175 -0.814 -1.501 -2.216 0.346 RESID 164 (M): 4.473 0.925 0.660 1.781 2.426 0.521 RESID 165 (K): -2.224 -0.280 1.228 2.322 -0.176 -0.513 RESID 166 (K): 2.146 -0.331 0.607 1.747 0.653 0.247 RESID 167 (A): 1.555 -0.691 0.142 -0.350 -0.613 0.539 RESID 168 (L): -0.377 -0.805 0.214 2.039 0.842 -0.303 RESID 169 (K): 1.766 0.173 -2.177 -1.966 -2.830 -0.075 RESID 170 (L): 0.711 -0.369 2.321 0.036 -1.620 -0.061 RESID 171 (L): -6.745 -0.549 1.372 1.355 -1.674 0.333 RESID 172 (K): -4.036 -0.098 -0.836 -0.288 0.101 -0.087 RESID 173 (T): 0.510 -0.155 1.149 0.412 -0.412 0.518 RESID 174 (E): -2.937 -0.002 -0.174 -0.258 0.462 -0.176 DATA CS_STAT_INFO N RMS: 3.697 ppm Count: 105 Average Difference: 0.381 +/- 3.695 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 107 Average Difference: 0.074 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 1.587 ppm Count: 98 Average Difference: 0.112 +/- 1.591 ppm DATA CS_STAT_INFO CA RMS: 1.394 ppm Count: 112 Average Difference: -0.010 +/- 1.400 ppm DATA CS_STAT_INFO CB RMS: 1.503 ppm Count: 108 Average Difference: 0.019 +/- 1.510 ppm DATA CS_STAT_INFO HN RMS: 0.712 ppm Count: 105 Average Difference: -0.115 +/- 0.706 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 52 (L): N 120.529 120.529 122.639 -2.110 RESID 52 (L): HA 4.317 4.317 4.290 0.027 RESID 52 (L): CA 53.456 53.456 54.491 -1.035 RESID 52 (L): CB 42.494 42.494 40.224 2.270 RESID 52 (L): H 7.103 7.103 7.970 -0.867 RESID 53 (I): CB 36.458 36.458 38.022 -1.564 RESID 58 (Y): HA 4.359 4.359 4.272 0.087 RESID 58 (Y): C 176.387 176.387 176.417 -0.030 RESID 58 (Y): CA 59.597 59.597 61.978 -2.381 RESID 58 (Y): CB 38.572 38.572 38.265 0.307 RESID 59 (E): N 117.335 117.335 118.870 -1.535 RESID 59 (E): CA 60.871 60.871 59.159 1.712 RESID 59 (E): CB 28.494 28.494 27.971 0.523 RESID 59 (E): H 9.191 9.191 8.897 0.294 RESID 60 (A): N 120.861 120.861 121.049 -0.188 RESID 60 (A): CA 54.555 54.555 53.700 0.855 RESID 60 (A): CB 18.528 18.528 18.307 0.221 RESID 60 (A): H 7.688 7.688 7.533 0.155 RESID 61 (A): N 123.402 123.402 123.418 -0.016 RESID 61 (A): HA 3.900 3.900 4.002 -0.102 RESID 61 (A): CA 55.346 55.346 54.986 0.360 RESID 61 (A): CB 19.104 19.104 18.423 0.681 RESID 61 (A): H 8.225 8.225 7.569 0.656 RESID 62 (L): N 118.742 118.742 119.175 -0.433 RESID 62 (L): HA 3.700 3.700 3.863 -0.163 RESID 62 (L): C 171.911 171.911 179.126 -7.215 RESID 62 (L): CA 57.654 57.654 57.634 0.020 RESID 62 (L): CB 41.905 41.905 41.380 0.525 RESID 62 (L): H 8.336 8.336 7.831 0.505 RESID 63 (Y): N 117.594 117.594 119.326 -1.732 RESID 63 (Y): HA 4.007 4.007 3.977 0.030 RESID 63 (Y): C 179.075 179.075 177.704 1.371 RESID 63 (Y): CA 61.769 61.769 61.735 0.034 RESID 63 (Y): CB 38.071 38.071 38.203 -0.132 RESID 63 (Y): H 7.279 7.279 7.448 -0.169 RESID 64 (K): N 121.077 121.077 119.430 1.647 RESID 64 (K): HA 3.663 3.663 3.765 -0.102 RESID 64 (K): C 176.394 176.394 179.218 -2.824 RESID 64 (K): CA 59.230 59.230 59.367 -0.137 RESID 64 (K): CB 32.573 32.573 32.615 -0.042 RESID 64 (K): H 8.472 8.472 8.318 0.154 RESID 65 (S): N 117.933 117.933 116.294 1.639 RESID 65 (S): HA 4.160 4.160 4.305 -0.145 RESID 65 (S): C 176.518 176.518 176.188 0.330 RESID 65 (S): CA 61.706 61.706 61.586 0.120 RESID 65 (S): CB 64.022 64.022 63.282 0.741 RESID 65 (S): H 8.500 8.500 8.663 -0.163 RESID 66 (K): N 117.248 117.248 121.006 -3.758 RESID 66 (K): HA 4.301 4.301 4.042 0.259 RESID 66 (K): C 179.721 179.721 178.036 1.685 RESID 66 (K): CA 59.165 59.165 58.869 0.296 RESID 66 (K): CB 32.372 32.372 32.208 0.164 RESID 66 (K): H 8.020 8.020 8.209 -0.189 RESID 67 (T): N 109.772 109.772 109.522 0.250 RESID 67 (T): HA 3.883 3.883 4.284 -0.401 RESID 67 (T): C 176.237 176.237 175.438 0.799 RESID 67 (T): CA 64.813 64.813 63.651 1.162 RESID 67 (T): CB 69.445 69.445 68.915 0.530 RESID 67 (T): H 7.844 7.844 7.368 0.476 RESID 68 (S): N 115.610 115.610 116.521 -0.911 RESID 68 (S): HA 4.369 4.369 4.450 -0.081 RESID 68 (S): C 174.628 174.628 175.005 -0.377 RESID 68 (S): CA 59.242 59.242 58.884 0.358 RESID 68 (S): CB 65.166 65.166 65.181 -0.015 RESID 68 (S): H 8.047 8.047 7.592 0.455 RESID 69 (N): N 110.215 110.215 117.954 -7.739 RESID 69 (N): HA 4.181 4.181 4.411 -0.230 RESID 69 (N): C 173.253 173.253 173.848 -0.595 RESID 69 (N): CA 54.302 54.302 54.633 -0.331 RESID 69 (N): CB 38.506 38.506 36.675 1.831 RESID 69 (N): H 8.061 8.061 8.397 -0.336 RESID 70 (K): N 117.312 117.312 118.254 -0.942 RESID 70 (K): HA 4.676 4.676 4.803 -0.127 RESID 70 (K): CA 53.385 53.385 52.775 0.610 RESID 70 (K): CB 34.049 34.049 33.451 0.598 RESID 70 (K): H 7.589 7.589 7.434 0.155 RESID 71 (P): HA 4.371 4.371 4.432 -0.061 RESID 71 (P): C 172.189 172.189 175.934 -3.745 RESID 71 (P): CA 62.356 62.356 62.685 -0.329 RESID 71 (P): CB 31.785 31.785 32.382 -0.597 RESID 72 (L): N 122.894 122.894 123.327 -0.433 RESID 72 (L): HA 5.392 5.392 4.681 0.711 RESID 72 (L): C 174.422 174.422 175.987 -1.565 RESID 72 (L): CA 52.656 52.656 54.145 -1.489 RESID 72 (L): CB 45.220 45.220 43.239 1.981 RESID 72 (L): H 8.936 8.936 8.098 0.839 RESID 73 (M): N 128.922 128.922 124.112 4.810 RESID 73 (M): C 172.488 172.488 175.178 -2.690 RESID 73 (M): CA 54.806 54.806 53.667 1.139 RESID 73 (M): CB 35.127 35.127 32.129 2.998 RESID 73 (M): H 8.965 8.965 8.767 0.198 RESID 74 (I): N 124.016 124.016 126.518 -2.502 RESID 74 (I): HA 4.819 4.819 4.194 0.625 RESID 74 (I): C 175.018 175.018 174.285 0.733 RESID 74 (I): CA 59.688 59.688 59.318 0.370 RESID 74 (I): CB 40.407 40.407 36.976 3.431 RESID 74 (I): H 8.727 8.727 8.769 -0.042 RESID 75 (I): N 126.837 126.837 128.311 -1.474 RESID 75 (I): HA 4.038 4.038 4.732 -0.694 RESID 75 (I): C 175.282 175.282 174.725 0.557 RESID 75 (I): CA 60.408 60.408 59.691 0.717 RESID 75 (I): CB 40.028 40.028 39.120 0.908 RESID 75 (I): H 8.587 8.587 8.273 0.314 RESID 76 (H): N 128.633 128.633 127.995 0.638 RESID 76 (H): CA 56.453 56.453 54.916 1.536 RESID 76 (H): CB 29.368 29.368 32.515 -3.147 RESID 76 (H): H 9.145 9.145 7.882 1.263 RESID 77 (H): HA 4.822 4.822 4.819 0.003 RESID 77 (H): C 170.942 170.942 173.729 -2.787 RESID 77 (H): CA 54.441 54.441 55.823 -1.382 RESID 77 (H): CB 34.768 34.768 31.775 2.993 RESID 78 (L): N 114.526 114.526 119.702 -5.176 RESID 78 (L): HA 4.540 4.540 4.438 0.102 RESID 78 (L): C 177.855 177.855 176.205 1.650 RESID 78 (L): CA 54.020 54.020 54.877 -0.857 RESID 78 (L): CB 46.643 46.643 45.599 1.044 RESID 78 (L): H 7.077 7.077 8.445 -1.368 RESID 79 (D): N 123.675 123.675 122.664 1.011 RESID 79 (D): HA 4.452 4.452 4.390 0.062 RESID 79 (D): C 177.872 177.872 176.735 1.137 RESID 79 (D): CA 57.458 57.458 55.232 2.226 RESID 79 (D): CB 40.739 40.739 41.314 -0.575 RESID 79 (D): H 8.783 8.783 8.785 -0.002 RESID 80 (E): N 115.578 115.578 118.902 -3.324 RESID 80 (E): HA 4.156 4.156 4.171 -0.015 RESID 80 (E): C 175.108 175.108 176.577 -1.469 RESID 80 (E): CA 56.661 56.661 57.647 -0.986 RESID 80 (E): CB 28.604 28.604 29.872 -1.268 RESID 80 (E): H 9.146 9.146 8.813 0.333 RESID 81 (C): N 125.642 125.642 116.785 8.857 RESID 81 (C): HA 4.814 4.814 4.837 -0.023 RESID 81 (C): C 175.453 175.453 172.773 2.680 RESID 81 (C): CA 56.298 56.298 55.295 1.003 RESID 81 (C): CB 30.378 30.378 28.900 1.478 RESID 81 (C): H 7.146 7.146 7.587 -0.441 RESID 82 (P): HA 4.311 4.311 4.458 -0.147 RESID 82 (P): CA 64.536 64.536 63.411 1.125 RESID 82 (P): CB 32.069 32.069 32.054 0.015 RESID 83 (H): N 124.416 124.416 121.746 2.670 RESID 83 (H): HA 4.511 4.511 4.391 0.120 RESID 83 (H): C 178.820 178.820 177.186 1.634 RESID 83 (H): CA 59.042 59.042 56.911 2.131 RESID 83 (H): CB 28.921 28.921 30.497 -1.577 RESID 83 (H): H 8.936 8.936 8.725 0.211 RESID 84 (S): N 129.973 129.973 118.633 11.340 RESID 84 (S): HA 4.152 4.152 4.187 -0.035 RESID 84 (S): C 175.397 175.397 176.027 -0.630 RESID 84 (S): CA 63.873 63.873 61.080 2.793 RESID 84 (S): CB 65.516 65.516 62.721 2.796 RESID 84 (S): H 11.408 11.408 9.100 2.308 RESID 85 (Q): N 118.214 118.214 120.877 -2.663 RESID 85 (Q): HA 3.701 3.701 4.192 -0.491 RESID 85 (Q): C 178.213 178.213 177.864 0.349 RESID 85 (Q): CA 58.201 58.201 58.266 -0.065 RESID 85 (Q): CB 27.294 27.294 27.874 -0.580 RESID 85 (Q): H 8.192 8.192 8.143 0.049 RESID 86 (A): N 121.790 121.790 122.875 -1.085 RESID 86 (A): HA 4.099 4.099 4.098 0.002 RESID 86 (A): C 180.512 180.512 179.472 1.040 RESID 86 (A): CA 54.742 54.742 54.774 -0.032 RESID 86 (A): CB 18.559 18.559 18.270 0.289 RESID 86 (A): H 7.748 7.748 8.272 -0.524 RESID 87 (L): N 118.528 118.528 118.935 -0.407 RESID 87 (L): HA 4.076 4.076 3.978 0.098 RESID 87 (L): CA 57.266 57.266 56.601 0.665 RESID 87 (L): CB 41.947 41.947 41.740 0.207 RESID 87 (L): H 7.918 7.918 7.519 0.399 RESID 88 (K): N 120.398 120.398 119.430 0.968 RESID 88 (K): H 7.932 7.932 7.956 -0.024 RESID 89 (K): N 115.219 115.219 119.216 -3.997 RESID 89 (K): HA 3.790 3.790 4.059 -0.269 RESID 89 (K): C 178.614 178.614 178.686 -0.072 RESID 89 (K): CA 59.308 59.308 59.365 -0.057 RESID 89 (K): CB 32.530 32.530 32.166 0.364 RESID 89 (K): H 6.889 6.889 7.763 -0.874 RESID 90 (V): N 110.991 110.991 112.352 -1.361 RESID 90 (V): HA 4.049 4.049 4.218 -0.169 RESID 90 (V): C 178.054 178.054 177.758 0.296 RESID 90 (V): CA 64.467 64.467 64.680 -0.213 RESID 90 (V): CB 31.625 31.625 31.452 0.173 RESID 90 (V): H 6.748 6.748 7.130 -0.382 RESID 91 (F): N 124.010 124.010 119.939 4.071 RESID 91 (F): HA 3.829 3.829 4.385 -0.556 RESID 91 (F): C 177.496 177.496 177.172 0.324 RESID 91 (F): CA 61.854 61.854 58.445 3.409 RESID 91 (F): CB 41.828 41.828 37.565 4.263 RESID 91 (F): H 8.722 8.722 7.213 1.509 RESID 92 (A): N 118.444 118.444 121.150 -2.706 RESID 92 (A): HA 4.185 4.185 4.173 0.012 RESID 92 (A): C 180.660 180.660 178.627 2.033 RESID 92 (A): CA 54.288 54.288 54.489 -0.201 RESID 92 (A): CB 18.487 18.487 18.559 -0.073 RESID 92 (A): H 8.695 8.695 7.965 0.730 RESID 93 (E): N 112.263 112.263 117.181 -4.918 RESID 93 (E): HA 4.156 4.156 4.173 -0.017 RESID 93 (E): C 175.641 175.641 177.015 -1.374 RESID 93 (E): CA 55.883 55.883 57.049 -1.166 RESID 93 (E): CB 30.495 30.495 29.906 0.589 RESID 93 (E): H 7.108 7.108 7.771 -0.663 RESID 94 (N): N 120.422 120.422 119.113 1.309 RESID 94 (N): HA 4.590 4.590 4.674 -0.084 RESID 94 (N): C 174.151 174.151 175.223 -1.072 RESID 94 (N): CA 54.056 54.056 53.278 0.778 RESID 94 (N): CB 38.723 38.723 40.044 -1.321 RESID 94 (N): H 7.269 7.269 7.614 -0.345 RESID 95 (K): N 127.497 127.497 123.914 3.583 RESID 95 (K): HA 3.770 3.770 4.268 -0.498 RESID 95 (K): C 178.959 178.959 177.627 1.332 RESID 95 (K): CA 59.337 59.337 58.300 1.037 RESID 95 (K): CB 32.170 32.170 33.019 -0.849 RESID 95 (K): H 8.672 8.672 8.790 -0.118 RESID 96 (E): N 119.409 119.409 119.749 -0.340 RESID 96 (E): HA 3.984 3.984 4.202 -0.218 RESID 96 (E): C 179.574 179.574 178.782 0.792 RESID 96 (E): CA 59.955 59.955 58.608 1.347 RESID 96 (E): CB 29.246 29.246 29.363 -0.117 RESID 96 (E): H 7.988 7.988 8.106 -0.118 RESID 97 (I): N 122.621 122.621 121.651 0.970 RESID 97 (I): HA 3.224 3.224 3.587 -0.363 RESID 97 (I): C 177.158 177.158 177.981 -0.823 RESID 97 (I): CA 65.787 65.787 65.442 0.345 RESID 97 (I): CB 37.710 37.710 37.556 0.154 RESID 97 (I): H 8.484 8.484 9.244 -0.760 RESID 98 (Q): N 115.619 115.619 117.396 -1.777 RESID 98 (Q): HA 3.481 3.481 3.959 -0.478 RESID 98 (Q): C 178.097 178.097 178.065 0.032 RESID 98 (Q): CA 58.601 58.601 58.458 0.143 RESID 98 (Q): CB 28.834 28.834 27.923 0.911 RESID 98 (Q): H 8.046 8.046 8.417 -0.371 RESID 99 (K): N 116.464 116.464 121.168 -4.704 RESID 99 (K): HA 4.125 4.125 4.280 -0.155 RESID 99 (K): C 179.740 179.740 178.680 1.060 RESID 99 (K): CA 57.955 57.955 58.029 -0.074 RESID 99 (K): CB 32.054 32.054 32.162 -0.108 RESID 99 (K): H 7.578 7.578 7.351 0.227 RESID 100 (L): N 122.576 122.576 119.177 3.399 RESID 100 (L): HA 4.128 4.128 4.124 0.004 RESID 100 (L): C 178.481 178.481 178.422 0.059 RESID 100 (L): CA 57.044 57.044 56.977 0.067 RESID 100 (L): CB 41.883 41.883 41.134 0.749 RESID 100 (L): H 7.916 7.916 8.269 -0.353 RESID 101 (A): N 119.534 119.534 118.951 0.583 RESID 101 (A): HA 3.810 3.810 2.076 1.734 RESID 101 (A): C 177.520 177.520 177.372 0.148 RESID 101 (A): CA 54.772 54.772 53.150 1.622 RESID 101 (A): CB 17.737 17.737 18.348 -0.611 RESID 101 (A): H 8.511 8.511 7.102 1.409 RESID 102 (E): N 113.081 113.081 115.634 -2.553 RESID 102 (E): HA 4.113 4.113 3.938 0.175 RESID 102 (E): C 178.295 178.295 176.592 1.703 RESID 102 (E): CA 58.285 58.285 57.488 0.797 RESID 102 (E): CB 29.952 29.952 29.563 0.389 RESID 102 (E): H 7.039 7.039 7.263 -0.224 RESID 103 (Q): N 116.244 116.244 116.756 -0.512 RESID 103 (Q): HA 4.107 4.107 4.247 -0.140 RESID 103 (Q): C 173.173 173.173 175.624 -2.451 RESID 103 (Q): CA 56.094 56.094 56.322 -0.228 RESID 103 (Q): CB 28.703 28.703 30.048 -1.345 RESID 103 (Q): H 8.167 8.167 7.136 1.031 RESID 104 (F): N 116.822 116.822 116.131 0.691 RESID 104 (F): HA 4.645 4.645 4.927 -0.282 RESID 104 (F): C 177.346 177.346 175.037 2.309 RESID 104 (F): CA 57.254 57.254 55.309 1.945 RESID 104 (F): CB 40.897 40.897 39.969 0.928 RESID 104 (F): H 7.633 7.633 7.107 0.526 RESID 105 (V): N 120.799 120.799 119.852 0.947 RESID 105 (V): HA 3.867 3.867 4.310 -0.443 RESID 105 (V): C 174.191 174.191 175.538 -1.347 RESID 105 (V): CA 63.450 63.450 61.572 1.878 RESID 105 (V): CB 31.566 31.566 32.697 -1.131 RESID 105 (V): H 8.943 8.943 8.600 0.343 RESID 106 (L): N 129.105 129.105 124.139 4.966 RESID 106 (L): HA 4.850 4.850 4.657 0.193 RESID 106 (L): CA 53.854 53.854 53.800 0.054 RESID 106 (L): CB 44.478 44.478 43.862 0.616 RESID 106 (L): H 8.432 8.432 8.378 0.054 RESID 107 (L): N 123.682 123.682 124.052 -0.370 RESID 107 (L): H 8.298 8.298 8.578 -0.280 RESID 108 (N): N 125.520 125.520 120.818 4.702 RESID 108 (N): CA 51.631 51.631 51.860 -0.229 RESID 108 (N): CB 41.484 41.484 38.429 3.055 RESID 108 (N): H 9.761 9.761 8.852 0.909 RESID 109 (L): N 122.070 122.070 118.710 3.360 RESID 109 (L): H 8.563 8.563 7.497 1.066 RESID 110 (V): HA 5.100 5.100 4.241 0.859 RESID 110 (V): CA 59.157 59.157 61.955 -2.798 RESID 111 (Y): N 120.641 120.641 125.884 -5.243 RESID 111 (Y): HA 4.569 4.569 4.675 -0.106 RESID 111 (Y): C 175.393 175.393 176.035 -0.642 RESID 111 (Y): CA 57.736 57.736 58.479 -0.743 RESID 111 (Y): CB 39.426 39.426 40.453 -1.027 RESID 111 (Y): H 8.255 8.255 9.041 -0.786 RESID 114 (T): HA 4.180 4.180 4.183 -0.003 RESID 114 (T): CA 61.295 61.295 62.678 -1.383 RESID 114 (T): CB 68.683 68.683 69.439 -0.756 RESID 115 (D): N 121.026 121.026 123.552 -2.526 RESID 115 (D): C 177.959 177.959 176.484 1.475 RESID 115 (D): CA 53.276 53.276 53.721 -0.445 RESID 115 (D): H 7.746 7.746 8.433 -0.687 RESID 116 (K): N 129.056 129.056 120.004 9.052 RESID 116 (K): HA 3.828 3.828 4.413 -0.585 RESID 116 (K): C 179.118 179.118 177.335 1.783 RESID 116 (K): CA 57.957 57.957 57.224 0.733 RESID 116 (K): CB 31.273 31.273 32.320 -1.047 RESID 116 (K): H 8.873 8.873 8.607 0.266 RESID 117 (H): N 116.887 116.887 117.982 -1.095 RESID 117 (H): HA 4.290 4.290 4.407 -0.117 RESID 117 (H): C 175.622 175.622 176.851 -1.229 RESID 117 (H): CA 57.865 57.865 58.813 -0.948 RESID 117 (H): CB 27.704 27.704 30.675 -2.971 RESID 117 (H): H 8.707 8.707 8.440 0.267 RESID 118 (L): N 113.733 113.733 117.579 -3.846 RESID 118 (L): HA 4.290 4.290 4.530 -0.240 RESID 118 (L): C 175.949 175.949 174.914 1.035 RESID 118 (L): CA 53.982 53.982 54.700 -0.718 RESID 118 (L): CB 41.734 41.734 42.441 -0.708 RESID 118 (L): H 7.332 7.332 8.038 -0.706 RESID 119 (S): N 111.979 111.979 111.227 0.752 RESID 119 (S): HA 4.632 4.632 4.816 -0.184 RESID 119 (S): C 173.830 173.830 172.610 1.220 RESID 119 (S): CA 55.581 55.581 55.155 0.426 RESID 119 (S): CB 62.367 62.367 64.264 -1.897 RESID 119 (S): H 7.268 7.268 7.407 -0.139 RESID 120 (P): HA 4.384 4.384 4.396 -0.012 RESID 120 (P): C 177.881 177.881 176.519 1.362 RESID 120 (P): CA 65.292 65.292 65.088 0.204 RESID 120 (P): CB 31.942 31.942 32.021 -0.079 RESID 121 (D): N 117.614 117.614 115.049 2.565 RESID 121 (D): HA 4.960 4.960 4.522 0.438 RESID 121 (D): C 174.734 174.734 176.668 -1.934 RESID 121 (D): CA 51.999 51.999 53.972 -1.973 RESID 121 (D): CB 40.327 40.327 41.539 -1.212 RESID 121 (D): H 8.882 8.882 8.205 0.677 RESID 122 (G): N 106.815 106.815 109.474 -2.659 RESID 122 (G): C 173.401 173.401 174.759 -1.358 RESID 122 (G): CA 43.814 43.814 45.689 -1.875 RESID 122 (G): H 6.973 6.973 8.129 -1.156 RESID 123 (Q): N 118.319 118.319 117.773 0.546 RESID 123 (Q): HA 3.984 3.984 4.036 -0.052 RESID 123 (Q): C 174.141 174.141 174.483 -0.342 RESID 123 (Q): CA 54.717 54.717 56.143 -1.426 RESID 123 (Q): CB 27.267 27.267 29.205 -1.938 RESID 123 (Q): H 8.224 8.224 7.662 0.562 RESID 124 (Y): N 117.220 117.220 113.595 3.625 RESID 124 (Y): HA 4.596 4.596 4.878 -0.282 RESID 124 (Y): C 173.402 173.402 175.336 -1.934 RESID 124 (Y): CA 54.672 54.672 55.670 -0.998 RESID 124 (Y): CB 38.970 38.970 39.169 -0.199 RESID 124 (Y): H 5.954 5.954 6.586 -0.632 RESID 125 (V): N 109.249 109.249 122.875 -13.626 RESID 125 (V): HA 4.572 4.572 3.875 0.697 RESID 125 (V): C 173.254 173.254 175.303 -2.049 RESID 125 (V): CA 57.982 57.982 65.925 -7.943 RESID 125 (V): CB 35.376 35.376 30.434 4.942 RESID 125 (V): H 8.303 8.303 9.093 -0.790 RESID 127 (R): HA 5.178 5.178 4.447 0.731 RESID 127 (R): CA 55.689 55.689 53.903 1.786 RESID 128 (I): N 127.696 127.696 118.629 9.067 RESID 128 (I): HA 5.088 5.088 4.144 0.944 RESID 128 (I): CA 61.063 61.063 60.430 0.633 RESID 128 (I): CB 39.101 39.101 36.437 2.664 RESID 128 (I): H 9.099 9.099 7.463 1.636 RESID 129 (M): N 122.683 122.683 124.711 -2.028 RESID 129 (M): C 174.006 174.006 174.457 -0.451 RESID 129 (M): CA 51.503 51.503 54.517 -3.014 RESID 129 (M): CB 34.764 34.764 34.755 0.009 RESID 129 (M): H 8.496 8.496 8.098 0.398 RESID 130 (F): N 118.014 118.014 115.946 2.068 RESID 130 (F): HA 5.589 5.589 5.598 -0.009 RESID 130 (F): C 174.811 174.811 174.564 0.247 RESID 130 (F): CA 56.432 56.432 54.993 1.439 RESID 130 (F): CB 41.941 41.941 42.333 -0.392 RESID 130 (F): H 8.573 8.573 7.718 0.855 RESID 131 (V): N 122.847 122.847 115.802 7.045 RESID 131 (V): HA 4.337 4.337 4.670 -0.333 RESID 131 (V): C 174.303 174.303 174.858 -0.555 RESID 131 (V): CA 61.405 61.405 59.902 1.503 RESID 131 (V): CB 34.679 34.679 35.788 -1.109 RESID 131 (V): H 9.855 9.855 8.696 1.159 RESID 132 (D): N 128.042 128.042 125.832 2.210 RESID 132 (D): HA 4.883 4.883 5.226 -0.343 RESID 132 (D): C 174.958 174.958 176.412 -1.454 RESID 132 (D): CA 53.082 53.082 54.054 -0.972 RESID 132 (D): CB 45.484 45.484 40.766 4.718 RESID 132 (D): H 8.399 8.399 8.631 -0.232 RESID 133 (P): HA 4.566 4.566 4.327 0.239 RESID 133 (P): C 175.650 175.650 176.869 -1.219 RESID 133 (P): CA 65.207 65.207 64.164 1.043 RESID 133 (P): CB 31.858 31.858 31.771 0.087 RESID 134 (S): N 111.171 111.171 112.128 -0.957 RESID 134 (S): HA 4.122 4.122 4.476 -0.354 RESID 134 (S): C 175.303 175.303 174.468 0.835 RESID 134 (S): CA 60.237 60.237 59.281 0.956 RESID 134 (S): CB 64.471 64.471 62.978 1.493 RESID 134 (S): H 8.154 8.154 8.173 -0.019 RESID 135 (L): N 118.112 118.112 115.569 2.543 RESID 135 (L): HA 3.683 3.683 4.073 -0.390 RESID 135 (L): C 175.886 175.886 176.474 -0.588 RESID 135 (L): CA 56.548 56.548 56.099 0.449 RESID 135 (L): CB 36.922 36.922 39.905 -2.983 RESID 135 (L): H 9.194 9.194 8.005 1.189 RESID 136 (T): N 116.048 116.048 111.354 4.694 RESID 136 (T): HA 4.191 4.191 4.455 -0.264 RESID 136 (T): C 173.771 173.771 172.629 1.142 RESID 136 (T): CA 62.123 62.123 60.422 1.701 RESID 136 (T): CB 70.407 70.407 70.846 -0.439 RESID 136 (T): H 7.022 7.022 7.289 -0.267 RESID 137 (V): N 129.098 129.098 121.784 7.314 RESID 137 (V): HA 3.874 3.874 4.402 -0.528 RESID 137 (V): C 177.079 177.079 175.829 1.250 RESID 137 (V): CA 64.163 64.163 62.704 1.459 RESID 137 (V): CB 31.858 31.858 32.153 -0.295 RESID 137 (V): H 9.039 9.039 8.488 0.551 RESID 138 (R): N 128.421 128.421 127.409 1.012 RESID 138 (R): HA 4.724 4.724 4.646 0.078 RESID 138 (R): C 177.315 177.315 174.673 2.642 RESID 138 (R): CA 50.845 50.845 55.315 -4.470 RESID 138 (R): CB 25.210 25.210 30.281 -5.071 RESID 138 (R): H 9.355 9.355 9.848 -0.493 RESID 139 (A): N 130.638 130.638 124.804 5.834 RESID 139 (A): HA 4.128 4.128 4.402 -0.274 RESID 139 (A): C 170.819 170.819 175.081 -4.262 RESID 139 (A): CA 53.517 53.517 51.440 2.077 RESID 139 (A): CB 18.047 18.047 21.269 -3.222 RESID 139 (A): H 8.340 8.340 8.181 0.159 RESID 140 (D): N 113.599 113.599 118.944 -5.345 RESID 140 (D): HA 4.356 4.356 4.891 -0.535 RESID 140 (D): C 175.173 175.173 175.000 0.173 RESID 140 (D): CA 54.097 54.097 54.018 0.079 RESID 140 (D): CB 39.219 39.219 42.258 -3.039 RESID 140 (D): H 9.653 9.653 8.374 1.279 RESID 141 (I): N 122.867 122.867 121.916 0.951 RESID 141 (I): HA 4.332 4.332 4.440 -0.108 RESID 141 (I): C 174.778 174.778 176.230 -1.452 RESID 141 (I): CA 62.464 62.464 60.773 1.691 RESID 141 (I): CB 36.210 36.210 39.232 -3.022 RESID 141 (I): H 7.541 7.541 8.453 -0.912 RESID 142 (T): N 117.525 117.525 122.150 -4.625 RESID 142 (T): HA 4.721 4.721 4.462 0.259 RESID 142 (T): C 175.898 175.898 175.230 0.668 RESID 142 (T): CA 59.199 59.199 60.772 -1.573 RESID 142 (T): CB 71.817 71.817 69.349 2.468 RESID 142 (T): H 7.816 7.816 8.548 -0.732 RESID 143 (G): N 109.853 109.853 107.486 2.367 RESID 143 (G): C 174.389 174.389 174.360 0.029 RESID 143 (G): CA 44.291 44.291 44.404 -0.113 RESID 143 (G): H 8.891 8.891 8.323 0.568 RESID 144 (R): N 116.076 116.076 121.930 -5.854 RESID 144 (R): HA 4.006 4.006 3.967 0.039 RESID 144 (R): C 176.521 176.521 175.673 0.848 RESID 144 (R): CA 55.989 55.989 57.058 -1.069 RESID 144 (R): CB 30.851 30.851 30.483 0.368 RESID 144 (R): H 8.108 8.108 8.566 -0.458 RESID 145 (Y): N 123.010 123.010 116.350 6.660 RESID 145 (Y): HA 4.506 4.506 4.598 -0.092 RESID 145 (Y): C 178.395 178.395 174.612 3.783 RESID 145 (Y): CA 57.217 57.217 57.533 -0.316 RESID 145 (Y): CB 37.232 37.232 40.592 -3.360 RESID 145 (Y): H 8.825 8.825 7.441 1.384 RESID 146 (S): N 120.152 120.152 116.976 3.176 RESID 146 (S): HA 3.948 3.948 4.451 -0.503 RESID 146 (S): C 174.939 174.939 175.265 -0.326 RESID 146 (S): CA 60.850 60.850 59.104 1.746 RESID 146 (S): CB 62.776 62.776 63.506 -0.730 RESID 146 (S): H 8.616 8.616 8.531 0.085 RESID 147 (N): N 116.146 116.146 119.950 -3.804 RESID 147 (N): HA 4.558 4.558 4.749 -0.191 RESID 147 (N): C 173.693 173.693 175.404 -1.711 RESID 147 (N): CA 53.209 53.209 54.409 -1.200 RESID 147 (N): CB 37.534 37.534 38.778 -1.244 RESID 147 (N): H 8.374 8.374 8.188 0.186 RESID 148 (R): N 121.673 121.673 119.944 1.729 RESID 148 (R): HA 4.226 4.226 4.580 -0.354 RESID 148 (R): C 176.358 176.358 175.566 0.792 RESID 148 (R): CA 55.251 55.251 55.529 -0.278 RESID 148 (R): CB 30.973 30.973 29.083 1.890 RESID 148 (R): H 6.782 6.782 8.414 -1.632 RESID 149 (L): N 125.966 125.966 120.916 5.050 RESID 149 (L): HA 3.776 3.776 4.157 -0.381 RESID 149 (L): C 175.787 175.787 175.511 0.276 RESID 149 (L): CA 57.640 57.640 55.620 2.020 RESID 149 (L): CB 43.153 43.153 42.352 0.801 RESID 149 (L): H 9.976 9.976 7.797 2.179 RESID 150 (Y): N 115.137 115.137 117.522 -2.385 RESID 150 (Y): HA 4.947 4.947 4.534 0.413 RESID 150 (Y): C 174.449 174.449 174.064 0.385 RESID 150 (Y): CA 55.986 55.986 57.518 -1.532 RESID 150 (Y): CB 38.660 38.660 39.914 -1.254 RESID 150 (Y): H 8.272 8.272 7.754 0.518 RESID 151 (A): N 121.349 121.349 128.192 -6.843 RESID 151 (A): HA 5.086 5.086 4.801 0.285 RESID 151 (A): C 177.541 177.541 175.320 2.221 RESID 151 (A): CA 51.614 51.614 51.559 0.055 RESID 151 (A): CB 21.262 21.262 21.287 -0.025 RESID 151 (A): H 7.515 7.515 8.153 -0.638 RESID 152 (Y): N 115.287 115.287 116.859 -1.572 RESID 152 (Y): HA 4.693 4.693 4.687 0.006 RESID 152 (Y): C 173.749 173.749 175.601 -1.852 RESID 152 (Y): CA 58.142 58.142 57.332 0.810 RESID 152 (Y): CB 42.827 42.827 39.555 3.272 RESID 152 (Y): H 6.916 6.916 8.681 -1.765 RESID 153 (E): N 122.624 122.624 120.014 2.610 RESID 153 (E): HA 4.951 4.951 4.581 0.370 RESID 153 (E): C 175.895 175.895 176.069 -0.174 RESID 153 (E): CA 54.029 54.029 54.084 -0.055 RESID 153 (E): CB 29.513 29.513 29.887 -0.374 RESID 153 (E): H 9.508 9.508 8.228 1.280 RESID 154 (P): HA 4.119 4.119 4.350 -0.231 RESID 154 (P): C 176.457 176.457 177.207 -0.750 RESID 154 (P): CA 66.240 66.240 64.910 1.330 RESID 154 (P): CB 31.682 31.682 31.696 -0.014 RESID 155 (A): N 114.721 114.721 121.972 -7.251 RESID 155 (A): HA 4.372 4.372 4.165 0.207 RESID 155 (A): C 178.528 178.528 179.118 -0.590 RESID 155 (A): CA 53.148 53.148 54.701 -1.553 RESID 155 (A): CB 18.782 18.782 18.940 -0.158 RESID 155 (A): H 7.697 7.697 7.901 -0.204 RESID 156 (D): N 117.502 117.502 117.486 0.016 RESID 156 (D): HA 5.154 5.154 4.790 0.364 RESID 156 (D): C 176.756 176.756 177.265 -0.509 RESID 156 (D): CA 54.742 54.742 54.839 -0.097 RESID 156 (D): CB 42.326 42.326 40.353 1.973 RESID 156 (D): H 8.493 8.493 7.806 0.687 RESID 157 (T): N 111.372 111.372 113.179 -1.807 RESID 157 (T): HA 3.738 3.738 4.101 -0.363 RESID 157 (T): C 176.023 176.023 175.700 0.323 RESID 157 (T): CA 66.673 66.673 65.927 0.746 RESID 157 (T): CB 67.967 67.967 68.526 -0.559 RESID 157 (T): H 7.428 7.428 7.651 -0.223 RESID 158 (A): N 123.853 123.853 124.478 -0.625 RESID 158 (A): HA 4.133 4.133 4.158 -0.025 RESID 158 (A): C 179.987 179.987 179.200 0.787 RESID 158 (A): CA 55.545 55.545 54.931 0.614 RESID 158 (A): CB 17.458 17.458 17.924 -0.466 RESID 158 (A): H 8.663 8.663 7.964 0.699 RESID 159 (L): N 121.199 121.199 119.617 1.582 RESID 159 (L): HA 4.229 4.229 4.000 0.229 RESID 159 (L): C 178.342 178.342 178.646 -0.304 RESID 159 (L): CA 57.329 57.329 57.320 0.009 RESID 159 (L): CB 41.956 41.956 42.005 -0.049 RESID 159 (L): H 7.444 7.444 7.872 -0.428 RESID 160 (L): N 119.836 119.836 118.604 1.232 RESID 160 (L): HA 3.963 3.963 3.926 0.037 RESID 160 (L): C 178.168 178.168 179.373 -1.205 RESID 160 (L): CA 58.475 58.475 57.763 0.712 RESID 160 (L): CB 40.915 40.915 41.301 -0.386 RESID 160 (L): H 8.430 8.430 7.798 0.632 RESID 161 (L): N 120.046 120.046 121.219 -1.173 RESID 161 (L): HA 4.000 4.000 3.893 0.107 RESID 161 (L): C 178.848 178.848 177.893 0.955 RESID 161 (L): CA 58.524 58.524 58.448 0.076 RESID 161 (L): CB 42.005 42.005 41.627 0.378 RESID 161 (L): H 8.127 8.127 7.741 0.386 RESID 162 (D): N 119.057 119.057 118.482 0.575 RESID 162 (D): HA 4.267 4.267 4.146 0.121 RESID 162 (D): C 179.299 179.299 178.556 0.743 RESID 162 (D): CA 57.699 57.699 57.718 -0.019 RESID 162 (D): CB 40.564 40.564 40.792 -0.228 RESID 162 (D): H 7.872 7.872 8.277 -0.405 RESID 163 (N): N 122.268 122.268 118.307 3.961 RESID 163 (N): HA 4.423 4.423 4.362 0.061 RESID 163 (N): C 177.256 177.256 177.020 0.236 RESID 163 (N): CA 54.502 54.502 56.003 -1.501 RESID 163 (N): CB 36.821 36.821 38.559 -1.738 RESID 163 (N): H 8.711 8.711 8.298 0.413 RESID 164 (M): N 122.448 122.448 119.459 2.989 RESID 164 (M): HA 3.583 3.583 3.465 0.118 RESID 164 (M): C 178.272 178.272 177.759 0.513 RESID 164 (M): CA 59.617 59.617 58.379 1.238 RESID 164 (M): CB 34.481 34.481 32.666 1.815 RESID 164 (M): H 8.704 8.704 8.223 0.481 RESID 165 (K): N 117.243 117.243 118.469 -1.226 RESID 165 (K): HA 3.869 3.869 3.961 -0.092 RESID 165 (K): C 180.050 180.050 178.911 1.139 RESID 165 (K): CA 60.517 60.517 58.103 2.413 RESID 165 (K): CB 31.836 31.836 31.657 0.179 RESID 165 (K): H 7.767 7.767 8.178 -0.411 RESID 166 (K): N 120.486 120.486 120.178 0.308 RESID 166 (K): HA 3.853 3.853 3.976 -0.123 RESID 166 (K): C 179.232 179.232 179.050 0.182 RESID 166 (K): CA 60.171 60.171 58.786 1.385 RESID 166 (K): CB 32.783 32.783 31.956 0.827 RESID 166 (K): H 7.914 7.914 7.552 0.362 RESID 167 (A): N 122.426 122.426 120.500 1.926 RESID 167 (A): HA 3.625 3.625 4.167 -0.542 RESID 167 (A): C 177.616 177.616 178.336 -0.720 RESID 167 (A): CA 54.246 54.246 53.864 0.382 RESID 167 (A): CB 18.261 18.261 18.154 0.107 RESID 167 (A): H 7.801 7.801 7.288 0.513 RESID 168 (L): N 113.735 113.735 116.686 -2.951 RESID 168 (L): HA 3.747 3.747 4.147 -0.400 RESID 168 (L): C 177.322 177.322 175.717 1.605 RESID 168 (L): CA 55.892 55.892 55.927 -0.035 RESID 168 (L): CB 42.159 42.159 42.739 -0.580 RESID 168 (L): H 7.010 7.010 7.009 0.001 RESID 169 (K): N 123.034 123.034 117.602 5.432 RESID 169 (K): HA 4.331 4.331 4.466 -0.135 RESID 169 (K): C 174.307 174.307 175.451 -1.144 RESID 169 (K): CA 55.382 55.382 54.464 0.918 RESID 169 (K): CB 29.718 29.718 33.114 -3.396 RESID 169 (K): H 7.202 7.202 7.326 -0.124 RESID 170 (L): N 120.490 120.490 122.767 -2.277 RESID 170 (L): HA 3.980 3.980 4.215 -0.235 RESID 170 (L): C 178.427 178.427 175.947 2.480 RESID 170 (L): CA 54.884 54.884 55.884 -1.000 RESID 170 (L): CB 40.903 40.903 40.837 0.066 RESID 170 (L): H 7.334 7.334 8.373 -1.039 RESID 171 (L): N 120.084 120.084 127.179 -7.095 RESID 171 (L): HA 4.040 4.040 4.409 -0.369 RESID 171 (L): C 178.231 178.231 174.521 3.710 RESID 171 (L): CA 55.750 55.750 55.488 0.262 RESID 171 (L): CB 41.734 41.734 44.682 -2.949 RESID 171 (L): H 8.614 8.614 8.027 0.587 RESID 172 (K): N 121.059 121.059 123.015 -1.956 RESID 172 (K): HA 4.333 4.333 4.578 -0.245 RESID 172 (K): C 174.388 174.388 175.165 -0.777 RESID 172 (K): CA 55.903 55.903 55.429 0.474 RESID 172 (K): CB 32.681 32.681 32.479 0.202 RESID 172 (K): H 8.468 8.468 8.253 0.215 RESID 173 (T): N 116.267 116.267 114.883 1.384 RESID 173 (T): HA 4.261 4.261 4.420 -0.159 RESID 173 (T): C 174.267 174.267 174.739 -0.472 RESID 173 (T): CA 61.867 61.867 61.475 0.392 RESID 173 (T): CB 69.848 69.848 70.527 -0.679 RESID 173 (T): H 8.095 8.095 7.741 0.354 RESID 174 (E): N 123.648 123.648 125.457 -1.809 RESID 174 (E): HA 4.288 4.288 4.399 -0.111 RESID 174 (E): C 175.178 175.178 176.235 -1.057 RESID 174 (E): CA 56.205 56.205 56.884 -0.679 RESID 174 (E): CB 30.353 30.353 30.239 0.114 RESID 174 (E): H 8.293 8.293 8.735 -0.442 N HA C CA CB H RESID 53 (I): ----- ----- ----- ----- -1.564 ----- RESID 58 (Y): ----- 0.087 -0.030 -2.381 0.307 ----- RESID 59 (E): -1.535 ----- ----- 1.712 0.523 0.294 RESID 60 (A): -0.188 ----- ----- 0.855 0.221 0.155 RESID 61 (A): -0.016 -0.102 ----- 0.360 0.681 0.656 RESID 62 (L): -0.433 -0.163 -7.215 0.020 0.525 0.505 RESID 63 (Y): -1.732 0.030 1.371 0.034 -0.132 -0.169 RESID 64 (K): 1.647 -0.102 -2.824 -0.137 -0.042 0.154 RESID 65 (S): 1.639 -0.145 0.330 0.120 0.741 -0.163 RESID 66 (K): -3.758 0.259 1.685 0.296 0.164 -0.189 RESID 67 (T): 0.250 -0.401 0.799 1.162 0.530 0.476 RESID 68 (S): -0.911 -0.081 -0.377 0.358 -0.015 0.455 RESID 69 (N): -7.739 -0.230 -0.595 -0.331 1.831 -0.336 RESID 70 (K): -0.942 -0.127 ----- 0.610 0.598 0.155 RESID 71 (P): ----- -0.061 -3.745 -0.329 -0.597 ----- RESID 72 (L): -0.433 0.711 -1.565 -1.489 1.981 0.839 RESID 73 (M): 4.810 ----- -2.690 1.139 2.998 0.198 RESID 74 (I): -2.502 0.625 0.733 0.370 3.431 -0.042 RESID 75 (I): -1.474 -0.694 0.557 0.717 0.908 0.314 RESID 76 (H): 0.638 ----- ----- 1.536 -3.147 1.263 RESID 77 (H): ----- 0.003 -2.787 -1.382 2.993 ----- RESID 78 (L): -5.176 0.102 1.650 -0.857 1.044 -1.368 RESID 79 (D): 1.011 0.062 1.137 2.226 -0.575 -0.002 RESID 80 (E): -3.324 -0.015 -1.469 -0.986 -1.268 0.333 RESID 81 (C): 8.857 -0.023 2.680 1.003 1.478 -0.441 RESID 82 (P): ----- -0.147 ----- 1.125 0.015 ----- RESID 83 (H): 2.670 0.120 1.634 2.131 -1.577 0.211 RESID 84 (S): 11.340 -0.035 -0.630 2.793 2.796 2.308 RESID 85 (Q): -2.663 -0.491 0.349 -0.065 -0.580 0.049 RESID 86 (A): -1.085 0.002 1.040 -0.032 0.289 -0.524 RESID 87 (L): -0.407 0.098 ----- 0.665 0.207 0.399 RESID 88 (K): 0.968 ----- ----- ----- ----- -0.024 RESID 89 (K): -3.997 -0.269 -0.072 -0.057 0.364 -0.874 RESID 90 (V): -1.361 -0.169 0.296 -0.213 0.173 -0.382 RESID 91 (F): 4.071 -0.556 0.324 3.409 4.263 1.509 RESID 92 (A): -2.706 0.012 2.033 -0.201 -0.073 0.730 RESID 93 (E): -4.918 -0.017 -1.374 -1.166 0.589 -0.663 RESID 94 (N): 1.309 -0.084 -1.072 0.778 -1.321 -0.345 RESID 95 (K): 3.583 -0.498 1.332 1.037 -0.849 -0.118 RESID 96 (E): -0.340 -0.218 0.792 1.347 -0.117 -0.118 RESID 97 (I): 0.970 -0.363 -0.823 0.345 0.154 -0.760 RESID 98 (Q): -1.777 -0.478 0.032 0.143 0.911 -0.371 RESID 99 (K): -4.704 -0.155 1.060 -0.074 -0.108 0.227 RESID 100 (L): 3.399 0.004 0.059 0.067 0.749 -0.353 RESID 101 (A): 0.583 1.734 0.148 1.622 -0.611 1.409 RESID 102 (E): -2.553 0.175 1.703 0.797 0.389 -0.224 RESID 103 (Q): -0.512 -0.140 -2.451 -0.228 -1.345 1.031 RESID 104 (F): 0.691 -0.282 2.309 1.945 0.928 0.526 RESID 105 (V): 0.947 -0.443 -1.347 1.878 -1.131 0.343 RESID 106 (L): 4.966 0.193 ----- 0.054 0.616 0.054 RESID 107 (L): -0.370 ----- ----- ----- ----- -0.280 RESID 108 (N): 4.702 ----- ----- -0.229 3.055 0.909 RESID 109 (L): 3.360 ----- ----- ----- ----- 1.066 RESID 110 (V): ----- 0.859 ----- -2.798 ----- ----- RESID 111 (Y): -5.243 -0.106 -0.642 -0.743 -1.027 -0.786 RESID 114 (T): ----- -0.003 ----- -1.383 -0.756 ----- RESID 115 (D): -2.526 ----- 1.475 -0.445 ----- -0.687 RESID 116 (K): 9.052 -0.585 1.783 0.733 -1.047 0.266 RESID 117 (H): -1.095 -0.117 -1.229 -0.948 -2.971 0.267 RESID 118 (L): -3.846 -0.240 1.035 -0.718 -0.708 -0.706 RESID 119 (S): 0.752 -0.184 1.220 0.426 -1.897 -0.139 RESID 120 (P): ----- -0.012 1.362 0.204 -0.079 ----- RESID 121 (D): 2.565 0.438 -1.934 -1.973 -1.212 0.677 RESID 122 (G): -2.659 ----- -1.358 -1.875 ----- -1.156 RESID 123 (Q): 0.546 -0.052 -0.342 -1.426 -1.938 0.562 RESID 124 (Y): 3.625 -0.282 -1.934 -0.998 -0.199 -0.632 RESID 125 (V): -13.626 0.697 -2.049 -7.943 4.942 -0.790 RESID 127 (R): ----- 0.731 ----- 1.786 ----- ----- RESID 128 (I): 9.067 0.944 ----- 0.633 2.664 1.636 RESID 129 (M): -2.028 ----- -0.451 -3.014 0.009 0.398 RESID 130 (F): 2.068 -0.009 0.247 1.439 -0.392 0.855 RESID 131 (V): 7.045 -0.333 -0.555 1.503 -1.109 1.159 RESID 132 (D): 2.210 -0.343 -1.454 -0.972 4.718 -0.232 RESID 133 (P): ----- 0.239 -1.219 1.043 0.087 ----- RESID 134 (S): -0.957 -0.354 0.835 0.956 1.493 -0.019 RESID 135 (L): 2.543 -0.390 -0.588 0.449 -2.983 1.189 RESID 136 (T): 4.694 -0.264 1.142 1.701 -0.439 -0.267 RESID 137 (V): 7.314 -0.528 1.250 1.459 -0.295 0.551 RESID 138 (R): 1.012 0.078 2.642 -4.470 -5.071 -0.493 RESID 139 (A): 5.834 -0.274 -4.262 2.077 -3.222 0.159 RESID 140 (D): -5.345 -0.535 0.173 0.079 -3.039 1.279 RESID 141 (I): 0.951 -0.108 -1.452 1.691 -3.022 -0.912 RESID 142 (T): -4.625 0.259 0.668 -1.573 2.468 -0.732 RESID 143 (G): 2.367 ----- 0.029 -0.113 ----- 0.568 RESID 144 (R): -5.854 0.039 0.848 -1.069 0.368 -0.458 RESID 145 (Y): 6.660 -0.092 3.783 -0.316 -3.360 1.384 RESID 146 (S): 3.176 -0.503 -0.326 1.746 -0.730 0.085 RESID 147 (N): -3.804 -0.191 -1.711 -1.200 -1.244 0.186 RESID 148 (R): 1.729 -0.354 0.792 -0.278 1.890 -1.632 RESID 149 (L): 5.050 -0.381 0.276 2.020 0.801 2.179 RESID 150 (Y): -2.385 0.413 0.385 -1.532 -1.254 0.518 RESID 151 (A): -6.843 0.285 2.221 0.055 -0.025 -0.638 RESID 152 (Y): -1.572 0.006 -1.852 0.810 3.272 -1.765 RESID 153 (E): 2.610 0.370 -0.174 -0.055 -0.374 1.280 RESID 154 (P): ----- -0.231 -0.750 1.330 -0.014 ----- RESID 155 (A): -7.251 0.207 -0.590 -1.553 -0.158 -0.204 RESID 156 (D): 0.016 0.364 -0.509 -0.097 1.973 0.687 RESID 157 (T): -1.807 -0.363 0.323 0.746 -0.559 -0.223 RESID 158 (A): -0.625 -0.025 0.787 0.614 -0.466 0.699 RESID 159 (L): 1.582 0.229 -0.304 0.009 -0.049 -0.428 RESID 160 (L): 1.232 0.037 -1.205 0.712 -0.386 0.632 RESID 161 (L): -1.173 0.107 0.955 0.076 0.378 0.386 RESID 162 (D): 0.575 0.121 0.743 -0.019 -0.228 -0.405 RESID 163 (N): 3.961 0.061 0.236 -1.501 -1.738 0.413 RESID 164 (M): 2.989 0.118 0.513 1.238 1.815 0.481 RESID 165 (K): -1.226 -0.092 1.139 2.413 0.179 -0.411 RESID 166 (K): 0.308 -0.123 0.182 1.385 0.827 0.362 RESID 167 (A): 1.926 -0.542 -0.720 0.382 0.107 0.513 RESID 168 (L): -2.951 -0.400 1.605 -0.035 -0.580 0.001 RESID 169 (K): 5.432 -0.135 -1.144 0.918 -3.396 -0.124 RESID 170 (L): -2.277 -0.235 2.480 -1.000 0.066 -1.039 RESID 171 (L): -7.095 -0.369 3.710 0.262 -2.949 0.587 RESID 172 (K): -1.956 -0.245 -0.777 0.474 0.202 0.215 RESID 173 (T): 1.384 -0.159 -0.472 0.392 -0.679 0.354 RESID 174 (E): -1.809 -0.111 -1.057 -0.679 0.114 -0.442 DATA CS_STAT_INFO N RMS: 3.932 ppm Count: 105 Average Difference: -0.118 +/- 3.949 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 107 Average Difference: 0.044 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 1.644 ppm Count: 98 Average Difference: 0.033 +/- 1.652 ppm DATA CS_STAT_INFO CA RMS: 1.477 ppm Count: 112 Average Difference: -0.112 +/- 1.479 ppm DATA CS_STAT_INFO CB RMS: 1.727 ppm Count: 108 Average Difference: -0.023 +/- 1.734 ppm DATA CS_STAT_INFO HN RMS: 0.745 ppm Count: 105 Average Difference: -0.125 +/- 0.738 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 52 (L): N 120.529 120.529 122.608 -2.079 RESID 52 (L): HA 4.317 4.317 4.185 0.132 RESID 52 (L): CA 53.456 53.456 53.866 -0.410 RESID 52 (L): CB 42.494 42.494 43.525 -1.031 RESID 52 (L): H 7.103 7.103 8.486 -1.383 RESID 53 (I): CB 36.458 36.458 36.873 -0.415 RESID 58 (Y): HA 4.359 4.359 4.115 0.244 RESID 58 (Y): C 176.387 176.387 177.052 -0.665 RESID 58 (Y): CA 59.597 59.597 62.790 -3.193 RESID 58 (Y): CB 38.572 38.572 38.526 0.046 RESID 59 (E): N 117.335 117.335 118.955 -1.620 RESID 59 (E): CA 60.871 60.871 59.304 1.567 RESID 59 (E): CB 28.494 28.494 28.433 0.061 RESID 59 (E): H 9.191 9.191 8.757 0.434 RESID 60 (A): N 120.861 120.861 123.189 -2.328 RESID 60 (A): CA 54.555 54.555 54.973 -0.418 RESID 60 (A): CB 18.528 18.528 17.933 0.595 RESID 60 (A): H 7.688 7.688 8.374 -0.686 RESID 61 (A): N 123.402 123.402 121.525 1.877 RESID 61 (A): HA 3.900 3.900 4.159 -0.259 RESID 61 (A): CA 55.346 55.346 54.534 0.812 RESID 61 (A): CB 19.104 19.104 18.570 0.534 RESID 61 (A): H 8.225 8.225 8.487 -0.262 RESID 62 (L): N 118.742 118.742 121.750 -3.008 RESID 62 (L): HA 3.700 3.700 4.167 -0.467 RESID 62 (L): C 171.911 171.911 178.887 -6.976 RESID 62 (L): CA 57.654 57.654 57.681 -0.027 RESID 62 (L): CB 41.905 41.905 40.760 1.145 RESID 62 (L): H 8.336 8.336 8.254 0.082 RESID 63 (Y): N 117.594 117.594 120.454 -2.860 RESID 63 (Y): HA 4.007 4.007 3.998 0.009 RESID 63 (Y): C 179.075 179.075 177.396 1.679 RESID 63 (Y): CA 61.769 61.769 62.537 -0.768 RESID 63 (Y): CB 38.071 38.071 38.493 -0.422 RESID 63 (Y): H 7.279 7.279 9.016 -1.737 RESID 64 (K): N 121.077 121.077 118.792 2.285 RESID 64 (K): HA 3.663 3.663 3.940 -0.277 RESID 64 (K): C 176.394 176.394 178.787 -2.393 RESID 64 (K): CA 59.230 59.230 59.493 -0.263 RESID 64 (K): CB 32.573 32.573 32.348 0.225 RESID 64 (K): H 8.472 8.472 8.259 0.213 RESID 65 (S): N 117.933 117.933 114.644 3.289 RESID 65 (S): HA 4.160 4.160 4.302 -0.142 RESID 65 (S): C 176.518 176.518 176.535 -0.017 RESID 65 (S): CA 61.706 61.706 61.681 0.025 RESID 65 (S): CB 64.022 64.022 62.834 1.188 RESID 65 (S): H 8.500 8.500 7.895 0.605 RESID 66 (K): N 117.248 117.248 124.107 -6.859 RESID 66 (K): HA 4.301 4.301 4.037 0.264 RESID 66 (K): C 179.721 179.721 178.829 0.892 RESID 66 (K): CA 59.165 59.165 58.755 0.409 RESID 66 (K): CB 32.372 32.372 31.683 0.689 RESID 66 (K): H 8.020 8.020 8.328 -0.308 RESID 67 (T): N 109.772 109.772 112.588 -2.816 RESID 67 (T): HA 3.883 3.883 3.966 -0.083 RESID 67 (T): C 176.237 176.237 175.677 0.560 RESID 67 (T): CA 64.813 64.813 64.539 0.274 RESID 67 (T): CB 69.445 69.445 68.414 1.031 RESID 67 (T): H 7.844 7.844 7.599 0.245 RESID 68 (S): N 115.610 115.610 116.045 -0.435 RESID 68 (S): HA 4.369 4.369 4.386 -0.017 RESID 68 (S): C 174.628 174.628 173.784 0.844 RESID 68 (S): CA 59.242 59.242 59.676 -0.434 RESID 68 (S): CB 65.166 65.166 64.026 1.140 RESID 68 (S): H 8.047 8.047 7.306 0.741 RESID 69 (N): N 110.215 110.215 116.052 -5.837 RESID 69 (N): HA 4.181 4.181 4.499 -0.318 RESID 69 (N): C 173.253 173.253 173.565 -0.312 RESID 69 (N): CA 54.302 54.302 53.696 0.606 RESID 69 (N): CB 38.506 38.506 37.496 1.010 RESID 69 (N): H 8.061 8.061 8.332 -0.271 RESID 70 (K): N 117.312 117.312 120.222 -2.910 RESID 70 (K): HA 4.676 4.676 4.696 -0.020 RESID 70 (K): CA 53.385 53.385 52.849 0.536 RESID 70 (K): CB 34.049 34.049 34.452 -0.403 RESID 70 (K): H 7.589 7.589 7.563 0.026 RESID 71 (P): HA 4.371 4.371 4.176 0.195 RESID 71 (P): C 172.189 172.189 175.916 -3.727 RESID 71 (P): CA 62.356 62.356 62.923 -0.567 RESID 71 (P): CB 31.785 31.785 31.485 0.300 RESID 72 (L): N 122.894 122.894 125.238 -2.344 RESID 72 (L): HA 5.392 5.392 4.710 0.682 RESID 72 (L): C 174.422 174.422 175.503 -1.081 RESID 72 (L): CA 52.656 52.656 53.827 -1.171 RESID 72 (L): CB 45.220 45.220 41.449 3.771 RESID 72 (L): H 8.936 8.936 8.185 0.751 RESID 73 (M): N 128.922 128.922 125.261 3.661 RESID 73 (M): C 172.488 172.488 174.471 -1.983 RESID 73 (M): CA 54.806 54.806 54.400 0.406 RESID 73 (M): CB 35.127 35.127 35.041 0.086 RESID 73 (M): H 8.965 8.965 8.252 0.713 RESID 74 (I): N 124.016 124.016 128.163 -4.147 RESID 74 (I): HA 4.819 4.819 4.140 0.679 RESID 74 (I): C 175.018 175.018 174.758 0.260 RESID 74 (I): CA 59.688 59.688 59.987 -0.299 RESID 74 (I): CB 40.407 40.407 37.587 2.821 RESID 74 (I): H 8.727 8.727 8.433 0.294 RESID 75 (I): N 126.837 126.837 127.985 -1.148 RESID 75 (I): HA 4.038 4.038 4.014 0.024 RESID 75 (I): C 175.282 175.282 175.515 -0.233 RESID 75 (I): CA 60.408 60.408 60.166 0.242 RESID 75 (I): CB 40.028 40.028 37.958 2.070 RESID 75 (I): H 8.587 8.587 7.926 0.661 RESID 76 (H): N 128.633 128.633 123.150 5.483 RESID 76 (H): CA 56.453 56.453 54.638 1.815 RESID 76 (H): CB 29.368 29.368 33.411 -4.043 RESID 76 (H): H 9.145 9.145 8.148 0.997 RESID 77 (H): HA 4.822 4.822 4.786 0.036 RESID 77 (H): C 170.942 170.942 172.133 -1.191 RESID 77 (H): CA 54.441 54.441 55.322 -0.881 RESID 77 (H): CB 34.768 34.768 32.376 2.392 RESID 78 (L): N 114.526 114.526 120.687 -6.161 RESID 78 (L): HA 4.540 4.540 4.775 -0.235 RESID 78 (L): C 177.855 177.855 175.631 2.224 RESID 78 (L): CA 54.020 54.020 54.075 -0.055 RESID 78 (L): CB 46.643 46.643 46.715 -0.072 RESID 78 (L): H 7.077 7.077 8.107 -1.030 RESID 79 (D): N 123.675 123.675 117.955 5.720 RESID 79 (D): HA 4.452 4.452 4.575 -0.123 RESID 79 (D): C 177.872 177.872 176.038 1.834 RESID 79 (D): CA 57.458 57.458 54.831 2.627 RESID 79 (D): CB 40.739 40.739 41.213 -0.474 RESID 79 (D): H 8.783 8.783 8.403 0.380 RESID 80 (E): N 115.578 115.578 118.716 -3.138 RESID 80 (E): HA 4.156 4.156 4.160 -0.004 RESID 80 (E): C 175.108 175.108 175.623 -0.515 RESID 80 (E): CA 56.661 56.661 57.174 -0.513 RESID 80 (E): CB 28.604 28.604 29.586 -0.982 RESID 80 (E): H 9.146 9.146 8.498 0.648 RESID 81 (C): N 125.642 125.642 116.343 9.299 RESID 81 (C): HA 4.814 4.814 4.709 0.105 RESID 81 (C): C 175.453 175.453 172.418 3.035 RESID 81 (C): CA 56.298 56.298 55.765 0.533 RESID 81 (C): CB 30.378 30.378 29.849 0.529 RESID 81 (C): H 7.146 7.146 7.280 -0.134 RESID 82 (P): HA 4.311 4.311 4.261 0.050 RESID 82 (P): CA 64.536 64.536 63.742 0.794 RESID 82 (P): CB 32.069 32.069 31.787 0.282 RESID 83 (H): N 124.416 124.416 123.448 0.968 RESID 83 (H): HA 4.511 4.511 4.443 0.068 RESID 83 (H): C 178.820 178.820 176.967 1.853 RESID 83 (H): CA 59.042 59.042 56.940 2.102 RESID 83 (H): CB 28.921 28.921 29.966 -1.045 RESID 83 (H): H 8.936 8.936 8.619 0.317 RESID 84 (S): N 129.973 129.973 118.859 11.114 RESID 84 (S): HA 4.152 4.152 4.211 -0.059 RESID 84 (S): C 175.397 175.397 175.945 -0.548 RESID 84 (S): CA 63.873 63.873 61.234 2.639 RESID 84 (S): CB 65.516 65.516 62.950 2.566 RESID 84 (S): H 11.408 11.408 9.056 2.352 RESID 85 (Q): N 118.214 118.214 121.080 -2.866 RESID 85 (Q): HA 3.701 3.701 4.013 -0.312 RESID 85 (Q): C 178.213 178.213 177.918 0.295 RESID 85 (Q): CA 58.201 58.201 58.755 -0.554 RESID 85 (Q): CB 27.294 27.294 27.628 -0.334 RESID 85 (Q): H 8.192 8.192 8.286 -0.094 RESID 86 (A): N 121.790 121.790 122.532 -0.742 RESID 86 (A): HA 4.099 4.099 4.111 -0.012 RESID 86 (A): C 180.512 180.512 179.549 0.963 RESID 86 (A): CA 54.742 54.742 54.656 0.086 RESID 86 (A): CB 18.559 18.559 18.192 0.367 RESID 86 (A): H 7.748 7.748 7.742 0.006 RESID 87 (L): N 118.528 118.528 119.131 -0.603 RESID 87 (L): HA 4.076 4.076 4.108 -0.032 RESID 87 (L): CA 57.266 57.266 57.417 -0.151 RESID 87 (L): CB 41.947 41.947 41.927 0.020 RESID 87 (L): H 7.918 7.918 7.628 0.290 RESID 88 (K): N 120.398 120.398 119.483 0.915 RESID 88 (K): H 7.932 7.932 8.348 -0.416 RESID 89 (K): N 115.219 115.219 120.304 -5.085 RESID 89 (K): HA 3.790 3.790 4.160 -0.370 RESID 89 (K): C 178.614 178.614 179.099 -0.485 RESID 89 (K): CA 59.308 59.308 59.015 0.293 RESID 89 (K): CB 32.530 32.530 31.916 0.614 RESID 89 (K): H 6.889 6.889 7.778 -0.889 RESID 90 (V): N 110.991 110.991 117.057 -6.066 RESID 90 (V): HA 4.049 4.049 3.708 0.341 RESID 90 (V): C 178.054 178.054 177.576 0.478 RESID 90 (V): CA 64.467 64.467 65.830 -1.363 RESID 90 (V): CB 31.625 31.625 30.572 1.053 RESID 90 (V): H 6.748 6.748 7.639 -0.891 RESID 91 (F): N 124.010 124.010 122.710 1.300 RESID 91 (F): HA 3.829 3.829 4.017 -0.188 RESID 91 (F): C 177.496 177.496 176.568 0.928 RESID 91 (F): CA 61.854 61.854 61.449 0.405 RESID 91 (F): CB 41.828 41.828 38.879 2.949 RESID 91 (F): H 8.722 8.722 7.589 1.133 RESID 92 (A): N 118.444 118.444 119.423 -0.979 RESID 92 (A): HA 4.185 4.185 3.880 0.305 RESID 92 (A): C 180.660 180.660 178.818 1.842 RESID 92 (A): CA 54.288 54.288 54.687 -0.399 RESID 92 (A): CB 18.487 18.487 18.613 -0.126 RESID 92 (A): H 8.695 8.695 8.196 0.499 RESID 93 (E): N 112.263 112.263 117.043 -4.780 RESID 93 (E): HA 4.156 4.156 4.268 -0.112 RESID 93 (E): C 175.641 175.641 176.872 -1.231 RESID 93 (E): CA 55.883 55.883 56.932 -1.049 RESID 93 (E): CB 30.495 30.495 30.468 0.027 RESID 93 (E): H 7.108 7.108 7.496 -0.388 RESID 94 (N): N 120.422 120.422 120.194 0.228 RESID 94 (N): HA 4.590 4.590 4.441 0.149 RESID 94 (N): C 174.151 174.151 175.985 -1.834 RESID 94 (N): CA 54.056 54.056 54.601 -0.545 RESID 94 (N): CB 38.723 38.723 38.892 -0.169 RESID 94 (N): H 7.269 7.269 8.371 -1.102 RESID 95 (K): N 127.497 127.497 125.637 1.860 RESID 95 (K): HA 3.770 3.770 4.015 -0.245 RESID 95 (K): C 178.959 178.959 178.106 0.853 RESID 95 (K): CA 59.337 59.337 59.470 -0.133 RESID 95 (K): CB 32.170 32.170 32.520 -0.350 RESID 95 (K): H 8.672 8.672 8.608 0.064 RESID 96 (E): N 119.409 119.409 119.073 0.336 RESID 96 (E): HA 3.984 3.984 4.016 -0.032 RESID 96 (E): C 179.574 179.574 178.792 0.782 RESID 96 (E): CA 59.955 59.955 59.832 0.123 RESID 96 (E): CB 29.246 29.246 29.059 0.187 RESID 96 (E): H 7.988 7.988 8.541 -0.553 RESID 97 (I): N 122.621 122.621 118.385 4.236 RESID 97 (I): HA 3.224 3.224 3.810 -0.586 RESID 97 (I): C 177.158 177.158 177.946 -0.788 RESID 97 (I): CA 65.787 65.787 64.738 1.049 RESID 97 (I): CB 37.710 37.710 37.627 0.083 RESID 97 (I): H 8.484 8.484 7.961 0.523 RESID 98 (Q): N 115.619 115.619 119.635 -4.016 RESID 98 (Q): HA 3.481 3.481 3.641 -0.160 RESID 98 (Q): C 178.097 178.097 178.134 -0.037 RESID 98 (Q): CA 58.601 58.601 58.901 -0.300 RESID 98 (Q): CB 28.834 28.834 28.217 0.617 RESID 98 (Q): H 8.046 8.046 7.576 0.470 RESID 99 (K): N 116.464 116.464 120.977 -4.513 RESID 99 (K): HA 4.125 4.125 4.033 0.092 RESID 99 (K): C 179.740 179.740 179.294 0.446 RESID 99 (K): CA 57.955 57.955 58.833 -0.878 RESID 99 (K): CB 32.054 32.054 31.912 0.142 RESID 99 (K): H 7.578 7.578 7.889 -0.311 RESID 100 (L): N 122.576 122.576 119.210 3.366 RESID 100 (L): HA 4.128 4.128 4.197 -0.069 RESID 100 (L): C 178.481 178.481 179.026 -0.545 RESID 100 (L): CA 57.044 57.044 58.211 -1.167 RESID 100 (L): CB 41.883 41.883 41.549 0.334 RESID 100 (L): H 7.916 7.916 8.467 -0.551 RESID 101 (A): N 119.534 119.534 120.855 -1.321 RESID 101 (A): HA 3.810 3.810 4.139 -0.329 RESID 101 (A): C 177.520 177.520 179.706 -2.186 RESID 101 (A): CA 54.772 54.772 54.928 -0.156 RESID 101 (A): CB 17.737 17.737 18.417 -0.680 RESID 101 (A): H 8.511 8.511 8.478 0.033 RESID 102 (E): N 113.081 113.081 117.260 -4.179 RESID 102 (E): HA 4.113 4.113 4.069 0.044 RESID 102 (E): C 178.295 178.295 178.492 -0.197 RESID 102 (E): CA 58.285 58.285 58.724 -0.439 RESID 102 (E): CB 29.952 29.952 29.588 0.364 RESID 102 (E): H 7.039 7.039 7.872 -0.833 RESID 103 (Q): N 116.244 116.244 117.166 -0.922 RESID 103 (Q): HA 4.107 4.107 4.221 -0.114 RESID 103 (Q): C 173.173 173.173 177.706 -4.533 RESID 103 (Q): CA 56.094 56.094 56.981 -0.887 RESID 103 (Q): CB 28.703 28.703 29.847 -1.144 RESID 103 (Q): H 8.167 8.167 7.669 0.498 RESID 104 (F): N 116.822 116.822 120.153 -3.331 RESID 104 (F): HA 4.645 4.645 5.097 -0.452 RESID 104 (F): C 177.346 177.346 176.760 0.586 RESID 104 (F): CA 57.254 57.254 58.941 -1.687 RESID 104 (F): CB 40.897 40.897 40.738 0.159 RESID 104 (F): H 7.633 7.633 8.754 -1.121 RESID 105 (V): N 120.799 120.799 120.320 0.479 RESID 105 (V): HA 3.867 3.867 3.981 -0.114 RESID 105 (V): C 174.191 174.191 174.676 -0.485 RESID 105 (V): CA 63.450 63.450 63.412 0.038 RESID 105 (V): CB 31.566 31.566 32.200 -0.634 RESID 105 (V): H 8.943 8.943 8.201 0.742 RESID 106 (L): N 129.105 129.105 124.414 4.691 RESID 106 (L): HA 4.850 4.850 4.528 0.322 RESID 106 (L): CA 53.854 53.854 54.060 -0.206 RESID 106 (L): CB 44.478 44.478 44.347 0.131 RESID 106 (L): H 8.432 8.432 8.299 0.133 RESID 107 (L): N 123.682 123.682 124.646 -0.964 RESID 107 (L): H 8.298 8.298 7.742 0.556 RESID 108 (N): N 125.520 125.520 118.134 7.386 RESID 108 (N): CA 51.631 51.631 52.326 -0.695 RESID 108 (N): CB 41.484 41.484 38.885 2.599 RESID 108 (N): H 9.761 9.761 8.403 1.358 RESID 109 (L): N 122.070 122.070 121.985 0.085 RESID 109 (L): H 8.563 8.563 7.671 0.892 RESID 110 (V): HA 5.100 5.100 4.349 0.751 RESID 110 (V): CA 59.157 59.157 62.095 -2.938 RESID 111 (Y): N 120.641 120.641 128.822 -8.181 RESID 111 (Y): HA 4.569 4.569 4.672 -0.103 RESID 111 (Y): C 175.393 175.393 174.992 0.401 RESID 111 (Y): CA 57.736 57.736 58.530 -0.794 RESID 111 (Y): CB 39.426 39.426 39.762 -0.336 RESID 111 (Y): H 8.255 8.255 8.452 -0.197 RESID 114 (T): HA 4.180 4.180 3.951 0.229 RESID 114 (T): CA 61.295 61.295 64.486 -3.191 RESID 114 (T): CB 68.683 68.683 68.793 -0.110 RESID 115 (D): N 121.026 121.026 121.203 -0.177 RESID 115 (D): C 177.959 177.959 176.278 1.681 RESID 115 (D): CA 53.276 53.276 52.789 0.486 RESID 115 (D): H 7.746 7.746 7.582 0.164 RESID 116 (K): N 129.056 129.056 124.878 4.178 RESID 116 (K): HA 3.828 3.828 4.098 -0.270 RESID 116 (K): C 179.118 179.118 176.983 2.135 RESID 116 (K): CA 57.957 57.957 57.487 0.470 RESID 116 (K): CB 31.273 31.273 32.632 -1.359 RESID 116 (K): H 8.873 8.873 8.887 -0.014 RESID 117 (H): N 116.887 116.887 116.654 0.233 RESID 117 (H): HA 4.290 4.290 4.486 -0.196 RESID 117 (H): C 175.622 175.622 175.918 -0.296 RESID 117 (H): CA 57.865 57.865 56.329 1.536 RESID 117 (H): CB 27.704 27.704 30.046 -2.342 RESID 117 (H): H 8.707 8.707 8.966 -0.259 RESID 118 (L): N 113.733 113.733 120.872 -7.139 RESID 118 (L): HA 4.290 4.290 4.218 0.072 RESID 118 (L): C 175.949 175.949 177.353 -1.404 RESID 118 (L): CA 53.982 53.982 56.426 -2.444 RESID 118 (L): CB 41.734 41.734 42.281 -0.547 RESID 118 (L): H 7.332 7.332 7.291 0.041 RESID 119 (S): N 111.979 111.979 112.203 -0.224 RESID 119 (S): HA 4.632 4.632 4.736 -0.104 RESID 119 (S): C 173.830 173.830 173.180 0.650 RESID 119 (S): CA 55.581 55.581 55.456 0.125 RESID 119 (S): CB 62.367 62.367 63.501 -1.134 RESID 119 (S): H 7.268 7.268 8.102 -0.834 RESID 120 (P): HA 4.384 4.384 4.305 0.079 RESID 120 (P): C 177.881 177.881 176.736 1.145 RESID 120 (P): CA 65.292 65.292 64.594 0.698 RESID 120 (P): CB 31.942 31.942 32.132 -0.190 RESID 121 (D): N 117.614 117.614 117.808 -0.194 RESID 121 (D): HA 4.960 4.960 4.596 0.364 RESID 121 (D): C 174.734 174.734 175.875 -1.141 RESID 121 (D): CA 51.999 51.999 53.653 -1.654 RESID 121 (D): CB 40.327 40.327 40.577 -0.250 RESID 121 (D): H 8.882 8.882 8.201 0.681 RESID 122 (G): N 106.815 106.815 107.982 -1.167 RESID 122 (G): C 173.401 173.401 173.573 -0.172 RESID 122 (G): CA 43.814 43.814 44.556 -0.742 RESID 122 (G): H 6.973 6.973 7.669 -0.696 RESID 123 (Q): N 118.319 118.319 121.907 -3.588 RESID 123 (Q): HA 3.984 3.984 4.295 -0.311 RESID 123 (Q): C 174.141 174.141 174.844 -0.703 RESID 123 (Q): CA 54.717 54.717 55.446 -0.729 RESID 123 (Q): CB 27.267 27.267 29.324 -2.057 RESID 123 (Q): H 8.224 8.224 7.725 0.499 RESID 124 (Y): N 117.220 117.220 117.699 -0.479 RESID 124 (Y): HA 4.596 4.596 4.684 -0.088 RESID 124 (Y): C 173.402 173.402 176.053 -2.651 RESID 124 (Y): CA 54.672 54.672 55.816 -1.144 RESID 124 (Y): CB 38.970 38.970 39.052 -0.082 RESID 124 (Y): H 5.954 5.954 6.753 -0.799 RESID 125 (V): N 109.249 109.249 116.652 -7.403 RESID 125 (V): HA 4.572 4.572 3.834 0.738 RESID 125 (V): C 173.254 173.254 174.630 -1.376 RESID 125 (V): CA 57.982 57.982 64.395 -6.413 RESID 125 (V): CB 35.376 35.376 29.724 5.652 RESID 125 (V): H 8.303 8.303 8.569 -0.266 RESID 127 (R): HA 5.178 5.178 4.665 0.513 RESID 127 (R): CA 55.689 55.689 54.512 1.177 RESID 128 (I): N 127.696 127.696 123.843 3.853 RESID 128 (I): HA 5.088 5.088 4.344 0.744 RESID 128 (I): CA 61.063 61.063 61.163 -0.100 RESID 128 (I): CB 39.101 39.101 38.085 1.016 RESID 128 (I): H 9.099 9.099 8.646 0.453 RESID 129 (M): N 122.683 122.683 127.942 -5.259 RESID 129 (M): C 174.006 174.006 174.785 -0.779 RESID 129 (M): CA 51.503 51.503 54.845 -3.342 RESID 129 (M): CB 34.764 34.764 34.826 -0.062 RESID 129 (M): H 8.496 8.496 8.182 0.314 RESID 130 (F): N 118.014 118.014 117.925 0.089 RESID 130 (F): HA 5.589 5.589 5.434 0.155 RESID 130 (F): C 174.811 174.811 173.244 1.567 RESID 130 (F): CA 56.432 56.432 56.058 0.374 RESID 130 (F): CB 41.941 41.941 42.394 -0.453 RESID 130 (F): H 8.573 8.573 7.958 0.615 RESID 131 (V): N 122.847 122.847 114.640 8.207 RESID 131 (V): HA 4.337 4.337 4.688 -0.351 RESID 131 (V): C 174.303 174.303 173.937 0.366 RESID 131 (V): CA 61.405 61.405 59.842 1.563 RESID 131 (V): CB 34.679 34.679 35.561 -0.882 RESID 131 (V): H 9.855 9.855 9.234 0.621 RESID 132 (D): N 128.042 128.042 123.749 4.293 RESID 132 (D): HA 4.883 4.883 4.918 -0.035 RESID 132 (D): C 174.958 174.958 176.680 -1.722 RESID 132 (D): CA 53.082 53.082 54.603 -1.521 RESID 132 (D): CB 45.484 45.484 41.212 4.272 RESID 132 (D): H 8.399 8.399 8.631 -0.232 RESID 133 (P): HA 4.566 4.566 4.262 0.304 RESID 133 (P): C 175.650 175.650 177.484 -1.834 RESID 133 (P): CA 65.207 65.207 64.337 0.870 RESID 133 (P): CB 31.858 31.858 31.835 0.023 RESID 134 (S): N 111.171 111.171 113.531 -2.360 RESID 134 (S): HA 4.122 4.122 4.275 -0.153 RESID 134 (S): C 175.303 175.303 174.570 0.733 RESID 134 (S): CA 60.237 60.237 59.782 0.455 RESID 134 (S): CB 64.471 64.471 62.458 2.013 RESID 134 (S): H 8.154 8.154 8.321 -0.167 RESID 135 (L): N 118.112 118.112 116.184 1.928 RESID 135 (L): HA 3.683 3.683 4.137 -0.454 RESID 135 (L): C 175.886 175.886 174.930 0.956 RESID 135 (L): CA 56.548 56.548 56.229 0.319 RESID 135 (L): CB 36.922 36.922 41.414 -4.492 RESID 135 (L): H 9.194 9.194 7.894 1.300 RESID 136 (T): N 116.048 116.048 112.169 3.879 RESID 136 (T): HA 4.191 4.191 4.423 -0.232 RESID 136 (T): C 173.771 173.771 172.898 0.873 RESID 136 (T): CA 62.123 62.123 60.340 1.783 RESID 136 (T): CB 70.407 70.407 71.903 -1.496 RESID 136 (T): H 7.022 7.022 7.203 -0.181 RESID 137 (V): N 129.098 129.098 122.467 6.631 RESID 137 (V): HA 3.874 3.874 4.289 -0.415 RESID 137 (V): C 177.079 177.079 176.622 0.457 RESID 137 (V): CA 64.163 64.163 62.610 1.553 RESID 137 (V): CB 31.858 31.858 30.637 1.221 RESID 137 (V): H 9.039 9.039 8.432 0.607 RESID 138 (R): N 128.421 128.421 128.272 0.149 RESID 138 (R): HA 4.724 4.724 4.678 0.046 RESID 138 (R): C 177.315 177.315 174.260 3.055 RESID 138 (R): CA 50.845 50.845 54.911 -4.066 RESID 138 (R): CB 25.210 25.210 29.945 -4.735 RESID 138 (R): H 9.355 9.355 9.256 0.099 RESID 139 (A): N 130.638 130.638 124.217 6.421 RESID 139 (A): HA 4.128 4.128 4.544 -0.416 RESID 139 (A): C 170.819 170.819 175.389 -4.570 RESID 139 (A): CA 53.517 53.517 51.594 1.923 RESID 139 (A): CB 18.047 18.047 21.774 -3.727 RESID 139 (A): H 8.340 8.340 7.837 0.503 RESID 140 (D): N 113.599 113.599 122.507 -8.908 RESID 140 (D): HA 4.356 4.356 4.737 -0.381 RESID 140 (D): C 175.173 175.173 175.387 -0.214 RESID 140 (D): CA 54.097 54.097 54.214 -0.117 RESID 140 (D): CB 39.219 39.219 40.686 -1.467 RESID 140 (D): H 9.653 9.653 8.496 1.157 RESID 141 (I): N 122.867 122.867 123.490 -0.623 RESID 141 (I): HA 4.332 4.332 4.285 0.047 RESID 141 (I): C 174.778 174.778 176.643 -1.865 RESID 141 (I): CA 62.464 62.464 60.298 2.166 RESID 141 (I): CB 36.210 36.210 37.437 -1.227 RESID 141 (I): H 7.541 7.541 8.093 -0.552 RESID 142 (T): N 117.525 117.525 120.788 -3.263 RESID 142 (T): HA 4.721 4.721 4.621 0.100 RESID 142 (T): C 175.898 175.898 174.538 1.360 RESID 142 (T): CA 59.199 59.199 61.343 -2.144 RESID 142 (T): CB 71.817 71.817 70.125 1.692 RESID 142 (T): H 7.816 7.816 8.721 -0.905 RESID 143 (G): N 109.853 109.853 110.184 -0.331 RESID 143 (G): C 174.389 174.389 174.300 0.089 RESID 143 (G): CA 44.291 44.291 44.822 -0.531 RESID 143 (G): H 8.891 8.891 8.425 0.466 RESID 144 (R): N 116.076 116.076 119.925 -3.849 RESID 144 (R): HA 4.006 4.006 4.279 -0.273 RESID 144 (R): C 176.521 176.521 175.486 1.035 RESID 144 (R): CA 55.989 55.989 56.632 -0.643 RESID 144 (R): CB 30.851 30.851 30.718 0.133 RESID 144 (R): H 8.108 8.108 8.250 -0.142 RESID 145 (Y): N 123.010 123.010 120.339 2.671 RESID 145 (Y): HA 4.506 4.506 4.428 0.078 RESID 145 (Y): C 178.395 178.395 175.386 3.009 RESID 145 (Y): CA 57.217 57.217 58.291 -1.074 RESID 145 (Y): CB 37.232 37.232 38.235 -1.003 RESID 145 (Y): H 8.825 8.825 8.118 0.707 RESID 146 (S): N 120.152 120.152 121.654 -1.502 RESID 146 (S): HA 3.948 3.948 4.170 -0.222 RESID 146 (S): C 174.939 174.939 175.387 -0.448 RESID 146 (S): CA 60.850 60.850 60.186 0.664 RESID 146 (S): CB 62.776 62.776 63.370 -0.594 RESID 146 (S): H 8.616 8.616 8.419 0.197 RESID 147 (N): N 116.146 116.146 118.766 -2.620 RESID 147 (N): HA 4.558 4.558 4.402 0.156 RESID 147 (N): C 173.693 173.693 175.137 -1.444 RESID 147 (N): CA 53.209 53.209 54.693 -1.484 RESID 147 (N): CB 37.534 37.534 38.636 -1.102 RESID 147 (N): H 8.374 8.374 7.731 0.643 RESID 148 (R): N 121.673 121.673 116.312 5.361 RESID 148 (R): HA 4.226 4.226 4.161 0.065 RESID 148 (R): C 176.358 176.358 174.239 2.119 RESID 148 (R): CA 55.251 55.251 55.470 -0.219 RESID 148 (R): CB 30.973 30.973 32.604 -1.631 RESID 148 (R): H 6.782 6.782 8.112 -1.330 RESID 149 (L): N 125.966 125.966 120.849 5.117 RESID 149 (L): HA 3.776 3.776 4.560 -0.784 RESID 149 (L): C 175.787 175.787 175.686 0.101 RESID 149 (L): CA 57.640 57.640 54.334 3.306 RESID 149 (L): CB 43.153 43.153 42.258 0.895 RESID 149 (L): H 9.976 9.976 8.026 1.950 RESID 150 (Y): N 115.137 115.137 115.820 -0.683 RESID 150 (Y): HA 4.947 4.947 4.806 0.141 RESID 150 (Y): C 174.449 174.449 173.999 0.450 RESID 150 (Y): CA 55.986 55.986 55.572 0.414 RESID 150 (Y): CB 38.660 38.660 38.056 0.604 RESID 150 (Y): H 8.272 8.272 7.114 1.158 RESID 151 (A): N 121.349 121.349 128.736 -7.387 RESID 151 (A): HA 5.086 5.086 4.848 0.238 RESID 151 (A): C 177.541 177.541 176.063 1.478 RESID 151 (A): CA 51.614 51.614 51.502 0.112 RESID 151 (A): CB 21.262 21.262 20.370 0.892 RESID 151 (A): H 7.515 7.515 8.704 -1.189 RESID 152 (Y): N 115.287 115.287 118.432 -3.145 RESID 152 (Y): HA 4.693 4.693 4.909 -0.216 RESID 152 (Y): C 173.749 173.749 174.566 -0.817 RESID 152 (Y): CA 58.142 58.142 56.608 1.534 RESID 152 (Y): CB 42.827 42.827 38.627 4.200 RESID 152 (Y): H 6.916 6.916 8.768 -1.852 RESID 153 (E): N 122.624 122.624 121.972 0.652 RESID 153 (E): HA 4.951 4.951 4.549 0.402 RESID 153 (E): C 175.895 175.895 175.059 0.836 RESID 153 (E): CA 54.029 54.029 52.431 1.598 RESID 153 (E): CB 29.513 29.513 30.677 -1.164 RESID 153 (E): H 9.508 9.508 7.581 1.927 RESID 154 (P): HA 4.119 4.119 4.189 -0.070 RESID 154 (P): C 176.457 176.457 176.862 -0.405 RESID 154 (P): CA 66.240 66.240 64.976 1.264 RESID 154 (P): CB 31.682 31.682 31.858 -0.176 RESID 155 (A): N 114.721 114.721 117.392 -2.671 RESID 155 (A): HA 4.372 4.372 4.125 0.247 RESID 155 (A): C 178.528 178.528 178.342 0.186 RESID 155 (A): CA 53.148 53.148 53.606 -0.458 RESID 155 (A): CB 18.782 18.782 18.617 0.165 RESID 155 (A): H 7.697 7.697 8.055 -0.358 RESID 156 (D): N 117.502 117.502 117.806 -0.304 RESID 156 (D): HA 5.154 5.154 4.851 0.303 RESID 156 (D): C 176.756 176.756 176.963 -0.207 RESID 156 (D): CA 54.742 54.742 53.196 1.546 RESID 156 (D): CB 42.326 42.326 40.634 1.692 RESID 156 (D): H 8.493 8.493 7.827 0.666 RESID 157 (T): N 111.372 111.372 114.297 -2.925 RESID 157 (T): HA 3.738 3.738 3.774 -0.036 RESID 157 (T): C 176.023 176.023 175.935 0.088 RESID 157 (T): CA 66.673 66.673 66.381 0.292 RESID 157 (T): CB 67.967 67.967 68.483 -0.516 RESID 157 (T): H 7.428 7.428 7.540 -0.112 RESID 158 (A): N 123.853 123.853 122.705 1.148 RESID 158 (A): HA 4.133 4.133 4.028 0.105 RESID 158 (A): C 179.987 179.987 179.304 0.683 RESID 158 (A): CA 55.545 55.545 54.415 1.130 RESID 158 (A): CB 17.458 17.458 18.022 -0.564 RESID 158 (A): H 8.663 8.663 8.370 0.293 RESID 159 (L): N 121.199 121.199 119.666 1.533 RESID 159 (L): HA 4.229 4.229 3.978 0.251 RESID 159 (L): C 178.342 178.342 178.175 0.167 RESID 159 (L): CA 57.329 57.329 57.026 0.303 RESID 159 (L): CB 41.956 41.956 41.599 0.357 RESID 159 (L): H 7.444 7.444 7.506 -0.062 RESID 160 (L): N 119.836 119.836 121.517 -1.681 RESID 160 (L): HA 3.963 3.963 3.993 -0.030 RESID 160 (L): C 178.168 178.168 178.428 -0.260 RESID 160 (L): CA 58.475 58.475 58.135 0.340 RESID 160 (L): CB 40.915 40.915 41.473 -0.558 RESID 160 (L): H 8.430 8.430 8.167 0.263 RESID 161 (L): N 120.046 120.046 119.248 0.798 RESID 161 (L): HA 4.000 4.000 3.921 0.079 RESID 161 (L): C 178.848 178.848 177.541 1.307 RESID 161 (L): CA 58.524 58.524 58.302 0.222 RESID 161 (L): CB 42.005 42.005 41.432 0.573 RESID 161 (L): H 8.127 8.127 8.525 -0.398 RESID 162 (D): N 119.057 119.057 119.283 -0.226 RESID 162 (D): HA 4.267 4.267 4.091 0.176 RESID 162 (D): C 179.299 179.299 178.517 0.782 RESID 162 (D): CA 57.699 57.699 57.732 -0.033 RESID 162 (D): CB 40.564 40.564 40.465 0.099 RESID 162 (D): H 7.872 7.872 7.745 0.127 RESID 163 (N): N 122.268 122.268 117.401 4.867 RESID 163 (N): HA 4.423 4.423 4.412 0.011 RESID 163 (N): C 177.256 177.256 177.598 -0.342 RESID 163 (N): CA 54.502 54.502 55.194 -0.692 RESID 163 (N): CB 36.821 36.821 38.350 -1.530 RESID 163 (N): H 8.711 8.711 8.072 0.639 RESID 164 (M): N 122.448 122.448 119.927 2.521 RESID 164 (M): HA 3.583 3.583 3.584 -0.001 RESID 164 (M): C 178.272 178.272 178.026 0.246 RESID 164 (M): CA 59.617 59.617 59.160 0.457 RESID 164 (M): CB 34.481 34.481 32.590 1.891 RESID 164 (M): H 8.704 8.704 7.532 1.172 RESID 165 (K): N 117.243 117.243 119.735 -2.492 RESID 165 (K): HA 3.869 3.869 3.922 -0.053 RESID 165 (K): C 180.050 180.050 177.575 2.475 RESID 165 (K): CA 60.517 60.517 59.203 1.314 RESID 165 (K): CB 31.836 31.836 32.345 -0.509 RESID 165 (K): H 7.767 7.767 8.315 -0.548 RESID 166 (K): N 120.486 120.486 116.223 4.263 RESID 166 (K): HA 3.853 3.853 4.063 -0.210 RESID 166 (K): C 179.232 179.232 178.018 1.214 RESID 166 (K): CA 60.171 60.171 57.924 2.247 RESID 166 (K): CB 32.783 32.783 32.083 0.700 RESID 166 (K): H 7.914 7.914 7.394 0.520 RESID 167 (A): N 122.426 122.426 120.096 2.330 RESID 167 (A): HA 3.625 3.625 4.476 -0.851 RESID 167 (A): C 177.616 177.616 179.384 -1.768 RESID 167 (A): CA 54.246 54.246 54.120 0.126 RESID 167 (A): CB 18.261 18.261 18.952 -0.691 RESID 167 (A): H 7.801 7.801 7.192 0.609 RESID 168 (L): N 113.735 113.735 117.737 -4.002 RESID 168 (L): HA 3.747 3.747 4.411 -0.664 RESID 168 (L): C 177.322 177.322 177.479 -0.157 RESID 168 (L): CA 55.892 55.892 55.014 0.878 RESID 168 (L): CB 42.159 42.159 41.538 0.621 RESID 168 (L): H 7.010 7.010 7.838 -0.828 RESID 169 (K): N 123.034 123.034 120.667 2.367 RESID 169 (K): HA 4.331 4.331 4.172 0.159 RESID 169 (K): C 174.307 174.307 176.668 -2.361 RESID 169 (K): CA 55.382 55.382 58.011 -2.629 RESID 169 (K): CB 29.718 29.718 32.788 -3.070 RESID 169 (K): H 7.202 7.202 7.540 -0.338 RESID 170 (L): N 120.490 120.490 120.145 0.345 RESID 170 (L): HA 3.980 3.980 4.490 -0.510 RESID 170 (L): C 178.427 178.427 175.414 3.013 RESID 170 (L): CA 54.884 54.884 54.551 0.333 RESID 170 (L): CB 40.903 40.903 42.963 -2.060 RESID 170 (L): H 7.334 7.334 7.927 -0.593 RESID 171 (L): N 120.084 120.084 126.371 -6.287 RESID 171 (L): HA 4.040 4.040 4.524 -0.484 RESID 171 (L): C 178.231 178.231 175.224 3.007 RESID 171 (L): CA 55.750 55.750 54.627 1.123 RESID 171 (L): CB 41.734 41.734 44.379 -2.645 RESID 171 (L): H 8.614 8.614 8.400 0.214 RESID 172 (K): N 121.059 121.059 125.382 -4.323 RESID 172 (K): HA 4.333 4.333 4.685 -0.352 RESID 172 (K): C 174.388 174.388 176.048 -1.660 RESID 172 (K): CA 55.903 55.903 55.250 0.653 RESID 172 (K): CB 32.681 32.681 34.656 -1.975 RESID 172 (K): H 8.468 8.468 8.491 -0.023 RESID 173 (T): N 116.267 116.267 111.951 4.316 RESID 173 (T): HA 4.261 4.261 4.597 -0.336 RESID 173 (T): C 174.267 174.267 174.283 -0.016 RESID 173 (T): CA 61.867 61.867 61.976 -0.109 RESID 173 (T): CB 69.848 69.848 69.189 0.659 RESID 173 (T): H 8.095 8.095 8.461 -0.366 RESID 174 (E): N 123.648 123.648 120.702 2.946 RESID 174 (E): HA 4.288 4.288 4.496 -0.208 RESID 174 (E): C 175.178 175.178 174.902 0.276 RESID 174 (E): CA 56.205 56.205 55.194 1.011 RESID 174 (E): CB 30.353 30.353 31.293 -0.940 RESID 174 (E): H 8.293 8.293 7.800 0.493 N HA C CA CB H RESID 53 (I): ----- ----- ----- ----- -0.415 ----- RESID 58 (Y): ----- 0.244 -0.665 -3.193 0.046 ----- RESID 59 (E): -1.620 ----- ----- 1.567 0.061 0.434 RESID 60 (A): -2.328 ----- ----- -0.418 0.595 -0.686 RESID 61 (A): 1.877 -0.259 ----- 0.812 0.534 -0.262 RESID 62 (L): -3.008 -0.467 -6.976 -0.027 1.145 0.082 RESID 63 (Y): -2.860 0.009 1.679 -0.768 -0.422 -1.737 RESID 64 (K): 2.285 -0.277 -2.393 -0.263 0.225 0.213 RESID 65 (S): 3.289 -0.142 -0.017 0.025 1.188 0.605 RESID 66 (K): -6.859 0.264 0.892 0.409 0.689 -0.308 RESID 67 (T): -2.816 -0.083 0.560 0.274 1.031 0.245 RESID 68 (S): -0.435 -0.017 0.844 -0.434 1.140 0.741 RESID 69 (N): -5.837 -0.318 -0.312 0.606 1.010 -0.271 RESID 70 (K): -2.910 -0.020 ----- 0.536 -0.403 0.026 RESID 71 (P): ----- 0.195 -3.727 -0.567 0.300 ----- RESID 72 (L): -2.344 0.682 -1.081 -1.171 3.771 0.751 RESID 73 (M): 3.661 ----- -1.983 0.406 0.086 0.713 RESID 74 (I): -4.147 0.679 0.260 -0.299 2.821 0.294 RESID 75 (I): -1.148 0.024 -0.233 0.242 2.070 0.661 RESID 76 (H): 5.483 ----- ----- 1.815 -4.043 0.997 RESID 77 (H): ----- 0.036 -1.191 -0.881 2.392 ----- RESID 78 (L): -6.161 -0.235 2.224 -0.055 -0.072 -1.030 RESID 79 (D): 5.720 -0.123 1.834 2.627 -0.474 0.380 RESID 80 (E): -3.138 -0.004 -0.515 -0.513 -0.982 0.648 RESID 81 (C): 9.299 0.105 3.035 0.533 0.529 -0.134 RESID 82 (P): ----- 0.050 ----- 0.794 0.282 ----- RESID 83 (H): 0.968 0.068 1.853 2.102 -1.045 0.317 RESID 84 (S): 11.114 -0.059 -0.548 2.639 2.566 2.352 RESID 85 (Q): -2.866 -0.312 0.295 -0.554 -0.334 -0.094 RESID 86 (A): -0.742 -0.012 0.963 0.086 0.367 0.006 RESID 87 (L): -0.603 -0.032 ----- -0.151 0.020 0.290 RESID 88 (K): 0.915 ----- ----- ----- ----- -0.416 RESID 89 (K): -5.085 -0.370 -0.485 0.293 0.614 -0.889 RESID 90 (V): -6.066 0.341 0.478 -1.363 1.053 -0.891 RESID 91 (F): 1.300 -0.188 0.928 0.405 2.949 1.133 RESID 92 (A): -0.979 0.305 1.842 -0.399 -0.126 0.499 RESID 93 (E): -4.780 -0.112 -1.231 -1.049 0.027 -0.388 RESID 94 (N): 0.228 0.149 -1.834 -0.545 -0.169 -1.102 RESID 95 (K): 1.860 -0.245 0.853 -0.133 -0.350 0.064 RESID 96 (E): 0.336 -0.032 0.782 0.123 0.187 -0.553 RESID 97 (I): 4.236 -0.586 -0.788 1.049 0.083 0.523 RESID 98 (Q): -4.016 -0.160 -0.037 -0.300 0.617 0.470 RESID 99 (K): -4.513 0.092 0.446 -0.878 0.142 -0.311 RESID 100 (L): 3.366 -0.069 -0.545 -1.167 0.334 -0.551 RESID 101 (A): -1.321 -0.329 -2.186 -0.156 -0.680 0.033 RESID 102 (E): -4.179 0.044 -0.197 -0.439 0.364 -0.833 RESID 103 (Q): -0.922 -0.114 -4.533 -0.887 -1.144 0.498 RESID 104 (F): -3.331 -0.452 0.586 -1.687 0.159 -1.121 RESID 105 (V): 0.479 -0.114 -0.485 0.038 -0.634 0.742 RESID 106 (L): 4.691 0.322 ----- -0.206 0.131 0.133 RESID 107 (L): -0.964 ----- ----- ----- ----- 0.556 RESID 108 (N): 7.386 ----- ----- -0.695 2.599 1.358 RESID 109 (L): 0.085 ----- ----- ----- ----- 0.892 RESID 110 (V): ----- 0.751 ----- -2.938 ----- ----- RESID 111 (Y): -8.181 -0.103 0.401 -0.794 -0.336 -0.197 RESID 114 (T): ----- 0.229 ----- -3.191 -0.110 ----- RESID 115 (D): -0.177 ----- 1.681 0.486 ----- 0.164 RESID 116 (K): 4.178 -0.270 2.135 0.470 -1.359 -0.014 RESID 117 (H): 0.233 -0.196 -0.296 1.536 -2.342 -0.259 RESID 118 (L): -7.139 0.072 -1.404 -2.444 -0.547 0.041 RESID 119 (S): -0.224 -0.104 0.650 0.125 -1.134 -0.834 RESID 120 (P): ----- 0.079 1.145 0.698 -0.190 ----- RESID 121 (D): -0.194 0.364 -1.141 -1.654 -0.250 0.681 RESID 122 (G): -1.167 ----- -0.172 -0.742 ----- -0.696 RESID 123 (Q): -3.588 -0.311 -0.703 -0.729 -2.057 0.499 RESID 124 (Y): -0.479 -0.088 -2.651 -1.144 -0.082 -0.799 RESID 125 (V): -7.403 0.738 -1.376 -6.413 5.652 -0.266 RESID 127 (R): ----- 0.513 ----- 1.177 ----- ----- RESID 128 (I): 3.853 0.744 ----- -0.100 1.016 0.453 RESID 129 (M): -5.259 ----- -0.779 -3.342 -0.062 0.314 RESID 130 (F): 0.089 0.155 1.567 0.374 -0.453 0.615 RESID 131 (V): 8.207 -0.351 0.366 1.563 -0.882 0.621 RESID 132 (D): 4.293 -0.035 -1.722 -1.521 4.272 -0.232 RESID 133 (P): ----- 0.304 -1.834 0.870 0.023 ----- RESID 134 (S): -2.360 -0.153 0.733 0.455 2.013 -0.167 RESID 135 (L): 1.928 -0.454 0.956 0.319 -4.492 1.300 RESID 136 (T): 3.879 -0.232 0.873 1.783 -1.496 -0.181 RESID 137 (V): 6.631 -0.415 0.457 1.553 1.221 0.607 RESID 138 (R): 0.149 0.046 3.055 -4.066 -4.735 0.099 RESID 139 (A): 6.421 -0.416 -4.570 1.923 -3.727 0.503 RESID 140 (D): -8.908 -0.381 -0.214 -0.117 -1.467 1.157 RESID 141 (I): -0.623 0.047 -1.865 2.166 -1.227 -0.552 RESID 142 (T): -3.263 0.100 1.360 -2.144 1.692 -0.905 RESID 143 (G): -0.331 ----- 0.089 -0.531 ----- 0.466 RESID 144 (R): -3.849 -0.273 1.035 -0.643 0.133 -0.142 RESID 145 (Y): 2.671 0.078 3.009 -1.074 -1.003 0.707 RESID 146 (S): -1.502 -0.222 -0.448 0.664 -0.594 0.197 RESID 147 (N): -2.620 0.156 -1.444 -1.484 -1.102 0.643 RESID 148 (R): 5.361 0.065 2.119 -0.219 -1.631 -1.330 RESID 149 (L): 5.117 -0.784 0.101 3.306 0.895 1.950 RESID 150 (Y): -0.683 0.141 0.450 0.414 0.604 1.158 RESID 151 (A): -7.387 0.238 1.478 0.112 0.892 -1.189 RESID 152 (Y): -3.145 -0.216 -0.817 1.534 4.200 -1.852 RESID 153 (E): 0.652 0.402 0.836 1.598 -1.164 1.927 RESID 154 (P): ----- -0.070 -0.405 1.264 -0.176 ----- RESID 155 (A): -2.671 0.247 0.186 -0.458 0.165 -0.358 RESID 156 (D): -0.304 0.303 -0.207 1.546 1.692 0.666 RESID 157 (T): -2.925 -0.036 0.088 0.292 -0.516 -0.112 RESID 158 (A): 1.148 0.105 0.683 1.130 -0.564 0.293 RESID 159 (L): 1.533 0.251 0.167 0.303 0.357 -0.062 RESID 160 (L): -1.681 -0.030 -0.260 0.340 -0.558 0.263 RESID 161 (L): 0.798 0.079 1.307 0.222 0.573 -0.398 RESID 162 (D): -0.226 0.176 0.782 -0.033 0.099 0.127 RESID 163 (N): 4.867 0.011 -0.342 -0.692 -1.530 0.639 RESID 164 (M): 2.521 -0.001 0.246 0.457 1.891 1.172 RESID 165 (K): -2.492 -0.053 2.475 1.314 -0.509 -0.548 RESID 166 (K): 4.263 -0.210 1.214 2.247 0.700 0.520 RESID 167 (A): 2.330 -0.851 -1.768 0.126 -0.691 0.609 RESID 168 (L): -4.002 -0.664 -0.157 0.878 0.621 -0.828 RESID 169 (K): 2.367 0.159 -2.361 -2.629 -3.070 -0.338 RESID 170 (L): 0.345 -0.510 3.013 0.333 -2.060 -0.593 RESID 171 (L): -6.287 -0.484 3.007 1.123 -2.645 0.214 RESID 172 (K): -4.323 -0.352 -1.660 0.653 -1.975 -0.023 RESID 173 (T): 4.316 -0.336 -0.016 -0.109 0.659 -0.366 RESID 174 (E): 2.946 -0.208 0.276 1.011 -0.940 0.493 DATA CS_STAT_INFO N RMS: 3.972 ppm Count: 105 Average Difference: 0.303 +/- 3.980 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 107 Average Difference: 0.038 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.665 ppm Count: 98 Average Difference: 0.023 +/- 1.673 ppm DATA CS_STAT_INFO CA RMS: 1.420 ppm Count: 112 Average Difference: 0.045 +/- 1.425 ppm DATA CS_STAT_INFO CB RMS: 1.631 ppm Count: 108 Average Difference: -0.014 +/- 1.638 ppm DATA CS_STAT_INFO HN RMS: 0.749 ppm Count: 105 Average Difference: -0.091 +/- 0.747 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 52 (L): N 120.529 120.529 118.296 2.233 RESID 52 (L): HA 4.317 4.317 3.913 0.404 RESID 52 (L): CA 53.456 53.456 54.440 -0.984 RESID 52 (L): CB 42.494 42.494 41.336 1.158 RESID 52 (L): H 7.103 7.103 7.740 -0.637 RESID 53 (I): CB 36.458 36.458 38.662 -2.204 RESID 58 (Y): HA 4.359 4.359 4.158 0.201 RESID 58 (Y): C 176.387 176.387 177.308 -0.921 RESID 58 (Y): CA 59.597 59.597 61.417 -1.820 RESID 58 (Y): CB 38.572 38.572 38.403 0.169 RESID 59 (E): N 117.335 117.335 118.491 -1.156 RESID 59 (E): CA 60.871 60.871 59.365 1.506 RESID 59 (E): CB 28.494 28.494 29.184 -0.690 RESID 59 (E): H 9.191 9.191 8.904 0.287 RESID 60 (A): N 120.861 120.861 120.653 0.208 RESID 60 (A): CA 54.555 54.555 54.638 -0.083 RESID 60 (A): CB 18.528 18.528 18.139 0.389 RESID 60 (A): H 7.688 7.688 7.591 0.097 RESID 61 (A): N 123.402 123.402 122.209 1.193 RESID 61 (A): HA 3.900 3.900 4.016 -0.116 RESID 61 (A): CA 55.346 55.346 54.798 0.548 RESID 61 (A): CB 19.104 19.104 18.348 0.756 RESID 61 (A): H 8.225 8.225 7.407 0.818 RESID 62 (L): N 118.742 118.742 118.218 0.524 RESID 62 (L): HA 3.700 3.700 4.210 -0.510 RESID 62 (L): C 171.911 171.911 179.726 -7.815 RESID 62 (L): CA 57.654 57.654 56.951 0.703 RESID 62 (L): CB 41.905 41.905 41.536 0.369 RESID 62 (L): H 8.336 8.336 7.451 0.885 RESID 63 (Y): N 117.594 117.594 120.575 -2.981 RESID 63 (Y): HA 4.007 4.007 4.046 -0.039 RESID 63 (Y): C 179.075 179.075 177.321 1.754 RESID 63 (Y): CA 61.769 61.769 61.887 -0.118 RESID 63 (Y): CB 38.071 38.071 38.398 -0.327 RESID 63 (Y): H 7.279 7.279 7.843 -0.564 RESID 64 (K): N 121.077 121.077 119.830 1.247 RESID 64 (K): HA 3.663 3.663 3.945 -0.282 RESID 64 (K): C 176.394 176.394 178.824 -2.430 RESID 64 (K): CA 59.230 59.230 58.315 0.916 RESID 64 (K): CB 32.573 32.573 32.332 0.241 RESID 64 (K): H 8.472 8.472 7.849 0.623 RESID 65 (S): N 117.933 117.933 116.139 1.794 RESID 65 (S): HA 4.160 4.160 4.094 0.066 RESID 65 (S): C 176.518 176.518 176.629 -0.111 RESID 65 (S): CA 61.706 61.706 62.008 -0.302 RESID 65 (S): CB 64.022 64.022 62.951 1.071 RESID 65 (S): H 8.500 8.500 8.525 -0.025 RESID 66 (K): N 117.248 117.248 122.177 -4.929 RESID 66 (K): HA 4.301 4.301 4.129 0.172 RESID 66 (K): C 179.721 179.721 179.223 0.498 RESID 66 (K): CA 59.165 59.165 58.972 0.193 RESID 66 (K): CB 32.372 32.372 32.293 0.079 RESID 66 (K): H 8.020 8.020 7.655 0.365 RESID 67 (T): N 109.772 109.772 111.311 -1.539 RESID 67 (T): HA 3.883 3.883 4.256 -0.373 RESID 67 (T): C 176.237 176.237 175.428 0.809 RESID 67 (T): CA 64.813 64.813 64.043 0.770 RESID 67 (T): CB 69.445 69.445 68.759 0.686 RESID 67 (T): H 7.844 7.844 7.670 0.174 RESID 68 (S): N 115.610 115.610 115.843 -0.233 RESID 68 (S): HA 4.369 4.369 4.472 -0.103 RESID 68 (S): C 174.628 174.628 174.041 0.587 RESID 68 (S): CA 59.242 59.242 58.531 0.711 RESID 68 (S): CB 65.166 65.166 64.010 1.156 RESID 68 (S): H 8.047 8.047 7.558 0.489 RESID 69 (N): N 110.215 110.215 115.463 -5.248 RESID 69 (N): HA 4.181 4.181 4.300 -0.119 RESID 69 (N): C 173.253 173.253 173.970 -0.717 RESID 69 (N): CA 54.302 54.302 54.779 -0.477 RESID 69 (N): CB 38.506 38.506 36.677 1.829 RESID 69 (N): H 8.061 8.061 8.139 -0.078 RESID 70 (K): N 117.312 117.312 118.768 -1.456 RESID 70 (K): HA 4.676 4.676 4.719 -0.043 RESID 70 (K): CA 53.385 53.385 53.614 -0.229 RESID 70 (K): CB 34.049 34.049 34.086 -0.037 RESID 70 (K): H 7.589 7.589 7.396 0.193 RESID 71 (P): HA 4.371 4.371 4.137 0.234 RESID 71 (P): C 172.189 172.189 174.761 -2.572 RESID 71 (P): CA 62.356 62.356 62.946 -0.590 RESID 71 (P): CB 31.785 31.785 31.914 -0.129 RESID 72 (L): N 122.894 122.894 115.665 7.229 RESID 72 (L): HA 5.392 5.392 4.731 0.661 RESID 72 (L): C 174.422 174.422 174.941 -0.519 RESID 72 (L): CA 52.656 52.656 53.287 -0.631 RESID 72 (L): CB 45.220 45.220 44.666 0.554 RESID 72 (L): H 8.936 8.936 7.633 1.303 RESID 73 (M): N 128.922 128.922 120.509 8.413 RESID 73 (M): C 172.488 172.488 176.225 -3.737 RESID 73 (M): CA 54.806 54.806 54.654 0.152 RESID 73 (M): CB 35.127 35.127 33.999 1.128 RESID 73 (M): H 8.965 8.965 8.524 0.441 RESID 74 (I): N 124.016 124.016 121.276 2.740 RESID 74 (I): HA 4.819 4.819 4.560 0.259 RESID 74 (I): C 175.018 175.018 174.477 0.541 RESID 74 (I): CA 59.688 59.688 60.843 -1.155 RESID 74 (I): CB 40.407 40.407 37.960 2.447 RESID 74 (I): H 8.727 8.727 8.865 -0.138 RESID 75 (I): N 126.837 126.837 127.740 -0.903 RESID 75 (I): HA 4.038 4.038 5.273 -1.235 RESID 75 (I): C 175.282 175.282 175.045 0.237 RESID 75 (I): CA 60.408 60.408 59.461 0.947 RESID 75 (I): CB 40.028 40.028 40.752 -0.723 RESID 75 (I): H 8.587 8.587 7.951 0.636 RESID 76 (H): N 128.633 128.633 122.741 5.892 RESID 76 (H): CA 56.453 56.453 54.159 2.294 RESID 76 (H): CB 29.368 29.368 34.701 -5.333 RESID 76 (H): H 9.145 9.145 8.102 1.043 RESID 77 (H): HA 4.822 4.822 4.841 -0.019 RESID 77 (H): C 170.942 170.942 173.530 -2.588 RESID 77 (H): CA 54.441 54.441 55.647 -1.206 RESID 77 (H): CB 34.768 34.768 32.626 2.142 RESID 78 (L): N 114.526 114.526 119.207 -4.681 RESID 78 (L): HA 4.540 4.540 4.665 -0.125 RESID 78 (L): C 177.855 177.855 175.346 2.509 RESID 78 (L): CA 54.020 54.020 54.393 -0.373 RESID 78 (L): CB 46.643 46.643 45.597 1.046 RESID 78 (L): H 7.077 7.077 8.825 -1.748 RESID 79 (D): N 123.675 123.675 123.968 -0.293 RESID 79 (D): HA 4.452 4.452 4.720 -0.268 RESID 79 (D): C 177.872 177.872 177.016 0.856 RESID 79 (D): CA 57.458 57.458 55.768 1.690 RESID 79 (D): CB 40.739 40.739 41.337 -0.598 RESID 79 (D): H 8.783 8.783 8.956 -0.173 RESID 80 (E): N 115.578 115.578 119.994 -4.416 RESID 80 (E): HA 4.156 4.156 4.367 -0.211 RESID 80 (E): C 175.108 175.108 175.178 -0.070 RESID 80 (E): CA 56.661 56.661 57.348 -0.687 RESID 80 (E): CB 28.604 28.604 28.282 0.322 RESID 80 (E): H 9.146 9.146 8.586 0.560 RESID 81 (C): N 125.642 125.642 116.969 8.673 RESID 81 (C): HA 4.814 4.814 4.696 0.118 RESID 81 (C): C 175.453 175.453 172.465 2.988 RESID 81 (C): CA 56.298 56.298 55.755 0.543 RESID 81 (C): CB 30.378 30.378 29.967 0.411 RESID 81 (C): H 7.146 7.146 7.298 -0.152 RESID 82 (P): HA 4.311 4.311 4.201 0.110 RESID 82 (P): CA 64.536 64.536 63.839 0.697 RESID 82 (P): CB 32.069 32.069 31.718 0.351 RESID 83 (H): N 124.416 124.416 122.676 1.740 RESID 83 (H): HA 4.511 4.511 4.414 0.097 RESID 83 (H): C 178.820 178.820 177.118 1.702 RESID 83 (H): CA 59.042 59.042 56.712 2.330 RESID 83 (H): CB 28.921 28.921 30.207 -1.286 RESID 83 (H): H 8.936 8.936 8.423 0.513 RESID 84 (S): N 129.973 129.973 118.549 11.424 RESID 84 (S): HA 4.152 4.152 4.094 0.058 RESID 84 (S): C 175.397 175.397 175.541 -0.144 RESID 84 (S): CA 63.873 63.873 61.734 2.139 RESID 84 (S): CB 65.516 65.516 62.518 2.998 RESID 84 (S): H 11.408 11.408 9.074 2.334 RESID 85 (Q): N 118.214 118.214 120.624 -2.410 RESID 85 (Q): HA 3.701 3.701 3.990 -0.289 RESID 85 (Q): C 178.213 178.213 177.748 0.465 RESID 85 (Q): CA 58.201 58.201 58.514 -0.313 RESID 85 (Q): CB 27.294 27.294 27.762 -0.468 RESID 85 (Q): H 8.192 8.192 8.047 0.145 RESID 86 (A): N 121.790 121.790 122.642 -0.852 RESID 86 (A): HA 4.099 4.099 4.026 0.073 RESID 86 (A): C 180.512 180.512 179.537 0.975 RESID 86 (A): CA 54.742 54.742 54.709 0.033 RESID 86 (A): CB 18.559 18.559 18.130 0.429 RESID 86 (A): H 7.748 7.748 7.845 -0.097 RESID 87 (L): N 118.528 118.528 118.230 0.298 RESID 87 (L): HA 4.076 4.076 4.289 -0.213 RESID 87 (L): CA 57.266 57.266 56.117 1.149 RESID 87 (L): CB 41.947 41.947 41.955 -0.007 RESID 87 (L): H 7.918 7.918 7.617 0.301 RESID 88 (K): N 120.398 120.398 120.616 -0.218 RESID 88 (K): H 7.932 7.932 8.266 -0.334 RESID 89 (K): N 115.219 115.219 119.877 -4.658 RESID 89 (K): HA 3.790 3.790 4.040 -0.250 RESID 89 (K): C 178.614 178.614 178.678 -0.064 RESID 89 (K): CA 59.308 59.308 59.999 -0.691 RESID 89 (K): CB 32.530 32.530 32.297 0.233 RESID 89 (K): H 6.889 6.889 7.855 -0.966 RESID 90 (V): N 110.991 110.991 119.359 -8.368 RESID 90 (V): HA 4.049 4.049 3.686 0.363 RESID 90 (V): C 178.054 178.054 178.217 -0.163 RESID 90 (V): CA 64.467 64.467 66.379 -1.912 RESID 90 (V): CB 31.625 31.625 31.195 0.430 RESID 90 (V): H 6.748 6.748 7.371 -0.623 RESID 91 (F): N 124.010 124.010 120.651 3.359 RESID 91 (F): HA 3.829 3.829 4.084 -0.255 RESID 91 (F): C 177.496 177.496 176.381 1.115 RESID 91 (F): CA 61.854 61.854 61.116 0.738 RESID 91 (F): CB 41.828 41.828 39.191 2.638 RESID 91 (F): H 8.722 8.722 8.054 0.668 RESID 92 (A): N 118.444 118.444 119.858 -1.414 RESID 92 (A): HA 4.185 4.185 3.928 0.257 RESID 92 (A): C 180.660 180.660 179.460 1.200 RESID 92 (A): CA 54.288 54.288 54.609 -0.322 RESID 92 (A): CB 18.487 18.487 18.712 -0.225 RESID 92 (A): H 8.695 8.695 8.242 0.453 RESID 93 (E): N 112.263 112.263 116.541 -4.278 RESID 93 (E): HA 4.156 4.156 4.122 0.034 RESID 93 (E): C 175.641 175.641 177.087 -1.446 RESID 93 (E): CA 55.883 55.883 57.526 -1.643 RESID 93 (E): CB 30.495 30.495 29.946 0.549 RESID 93 (E): H 7.108 7.108 8.505 -1.397 RESID 94 (N): N 120.422 120.422 119.208 1.214 RESID 94 (N): HA 4.590 4.590 4.834 -0.244 RESID 94 (N): C 174.151 174.151 175.140 -0.989 RESID 94 (N): CA 54.056 54.056 52.330 1.726 RESID 94 (N): CB 38.723 38.723 38.931 -0.208 RESID 94 (N): H 7.269 7.269 7.654 -0.385 RESID 95 (K): N 127.497 127.497 124.605 2.892 RESID 95 (K): HA 3.770 3.770 3.828 -0.058 RESID 95 (K): C 178.959 178.959 177.893 1.066 RESID 95 (K): CA 59.337 59.337 58.807 0.530 RESID 95 (K): CB 32.170 32.170 32.200 -0.030 RESID 95 (K): H 8.672 8.672 8.770 -0.098 RESID 96 (E): N 119.409 119.409 118.791 0.618 RESID 96 (E): HA 3.984 3.984 4.021 -0.037 RESID 96 (E): C 179.574 179.574 178.864 0.710 RESID 96 (E): CA 59.955 59.955 59.161 0.794 RESID 96 (E): CB 29.246 29.246 29.284 -0.038 RESID 96 (E): H 7.988 7.988 8.691 -0.703 RESID 97 (I): N 122.621 122.621 119.532 3.089 RESID 97 (I): HA 3.224 3.224 3.748 -0.524 RESID 97 (I): C 177.158 177.158 177.615 -0.457 RESID 97 (I): CA 65.787 65.787 64.360 1.427 RESID 97 (I): CB 37.710 37.710 38.019 -0.309 RESID 97 (I): H 8.484 8.484 7.474 1.010 RESID 98 (Q): N 115.619 115.619 119.604 -3.985 RESID 98 (Q): HA 3.481 3.481 3.113 0.368 RESID 98 (Q): C 178.097 178.097 177.942 0.155 RESID 98 (Q): CA 58.601 58.601 58.655 -0.054 RESID 98 (Q): CB 28.834 28.834 28.175 0.658 RESID 98 (Q): H 8.046 8.046 7.461 0.585 RESID 99 (K): N 116.464 116.464 120.014 -3.550 RESID 99 (K): HA 4.125 4.125 3.919 0.206 RESID 99 (K): C 179.740 179.740 178.717 1.023 RESID 99 (K): CA 57.955 57.955 58.743 -0.788 RESID 99 (K): CB 32.054 32.054 31.826 0.228 RESID 99 (K): H 7.578 7.578 8.145 -0.567 RESID 100 (L): N 122.576 122.576 118.690 3.886 RESID 100 (L): HA 4.128 4.128 3.843 0.285 RESID 100 (L): C 178.481 178.481 177.820 0.661 RESID 100 (L): CA 57.044 57.044 57.896 -0.852 RESID 100 (L): CB 41.883 41.883 41.711 0.173 RESID 100 (L): H 7.916 7.916 7.345 0.571 RESID 101 (A): N 119.534 119.534 119.211 0.323 RESID 101 (A): HA 3.810 3.810 4.223 -0.413 RESID 101 (A): C 177.520 177.520 178.847 -1.327 RESID 101 (A): CA 54.772 54.772 54.213 0.559 RESID 101 (A): CB 17.737 17.737 18.546 -0.809 RESID 101 (A): H 8.511 8.511 7.281 1.230 RESID 102 (E): N 113.081 113.081 117.398 -4.317 RESID 102 (E): HA 4.113 4.113 4.070 0.043 RESID 102 (E): C 178.295 178.295 178.308 -0.013 RESID 102 (E): CA 58.285 58.285 58.367 -0.082 RESID 102 (E): CB 29.952 29.952 29.711 0.241 RESID 102 (E): H 7.039 7.039 7.800 -0.761 RESID 103 (Q): N 116.244 116.244 116.193 0.051 RESID 103 (Q): HA 4.107 4.107 4.168 -0.061 RESID 103 (Q): C 173.173 173.173 176.563 -3.390 RESID 103 (Q): CA 56.094 56.094 57.231 -1.137 RESID 103 (Q): CB 28.703 28.703 29.060 -0.357 RESID 103 (Q): H 8.167 8.167 7.511 0.656 RESID 104 (F): N 116.822 116.822 116.005 0.817 RESID 104 (F): HA 4.645 4.645 4.730 -0.085 RESID 104 (F): C 177.346 177.346 176.242 1.104 RESID 104 (F): CA 57.254 57.254 55.689 1.565 RESID 104 (F): CB 40.897 40.897 40.477 0.420 RESID 104 (F): H 7.633 7.633 7.082 0.551 RESID 105 (V): N 120.799 120.799 121.160 -0.361 RESID 105 (V): HA 3.867 3.867 4.251 -0.384 RESID 105 (V): C 174.191 174.191 174.461 -0.270 RESID 105 (V): CA 63.450 63.450 62.018 1.432 RESID 105 (V): CB 31.566 31.566 31.699 -0.133 RESID 105 (V): H 8.943 8.943 8.634 0.309 RESID 106 (L): N 129.105 129.105 128.034 1.071 RESID 106 (L): HA 4.850 4.850 4.679 0.171 RESID 106 (L): CA 53.854 53.854 53.596 0.258 RESID 106 (L): CB 44.478 44.478 44.048 0.430 RESID 106 (L): H 8.432 8.432 8.198 0.234 RESID 107 (L): N 123.682 123.682 125.901 -2.219 RESID 107 (L): H 8.298 8.298 7.937 0.361 RESID 108 (N): N 125.520 125.520 121.792 3.728 RESID 108 (N): CA 51.631 51.631 54.039 -2.408 RESID 108 (N): CB 41.484 41.484 38.701 2.783 RESID 108 (N): H 9.761 9.761 8.691 1.070 RESID 109 (L): N 122.070 122.070 121.672 0.398 RESID 109 (L): H 8.563 8.563 7.947 0.616 RESID 110 (V): HA 5.100 5.100 4.275 0.825 RESID 110 (V): CA 59.157 59.157 61.807 -2.650 RESID 111 (Y): N 120.641 120.641 119.963 0.678 RESID 111 (Y): HA 4.569 4.569 4.662 -0.093 RESID 111 (Y): C 175.393 175.393 175.512 -0.119 RESID 111 (Y): CA 57.736 57.736 56.762 0.974 RESID 111 (Y): CB 39.426 39.426 40.492 -1.065 RESID 111 (Y): H 8.255 8.255 7.445 0.810 RESID 114 (T): HA 4.180 4.180 4.480 -0.300 RESID 114 (T): CA 61.295 61.295 61.699 -0.404 RESID 114 (T): CB 68.683 68.683 70.620 -1.937 RESID 115 (D): N 121.026 121.026 127.169 -6.143 RESID 115 (D): C 177.959 177.959 176.898 1.061 RESID 115 (D): CA 53.276 53.276 54.321 -1.045 RESID 115 (D): H 7.746 7.746 8.544 -0.798 RESID 116 (K): N 129.056 129.056 126.679 2.377 RESID 116 (K): HA 3.828 3.828 3.966 -0.138 RESID 116 (K): C 179.118 179.118 177.470 1.648 RESID 116 (K): CA 57.957 57.957 58.778 -0.821 RESID 116 (K): CB 31.273 31.273 32.608 -1.335 RESID 116 (K): H 8.873 8.873 8.651 0.222 RESID 117 (H): N 116.887 116.887 116.500 0.387 RESID 117 (H): HA 4.290 4.290 4.365 -0.075 RESID 117 (H): C 175.622 175.622 176.363 -0.741 RESID 117 (H): CA 57.865 57.865 58.399 -0.534 RESID 117 (H): CB 27.704 27.704 29.857 -2.153 RESID 117 (H): H 8.707 8.707 7.774 0.933 RESID 118 (L): N 113.733 113.733 117.440 -3.707 RESID 118 (L): HA 4.290 4.290 4.317 -0.027 RESID 118 (L): C 175.949 175.949 176.842 -0.893 RESID 118 (L): CA 53.982 53.982 56.015 -2.033 RESID 118 (L): CB 41.734 41.734 43.140 -1.406 RESID 118 (L): H 7.332 7.332 7.703 -0.371 RESID 119 (S): N 111.979 111.979 111.057 0.922 RESID 119 (S): HA 4.632 4.632 4.770 -0.138 RESID 119 (S): C 173.830 173.830 172.101 1.729 RESID 119 (S): CA 55.581 55.581 56.189 -0.608 RESID 119 (S): CB 62.367 62.367 64.059 -1.692 RESID 119 (S): H 7.268 7.268 8.253 -0.985 RESID 120 (P): HA 4.384 4.384 4.524 -0.140 RESID 120 (P): C 177.881 177.881 176.462 1.419 RESID 120 (P): CA 65.292 65.292 63.739 1.554 RESID 120 (P): CB 31.942 31.942 32.176 -0.234 RESID 121 (D): N 117.614 117.614 119.586 -1.972 RESID 121 (D): HA 4.960 4.960 4.772 0.188 RESID 121 (D): C 174.734 174.734 175.646 -0.912 RESID 121 (D): CA 51.999 51.999 53.449 -1.450 RESID 121 (D): CB 40.327 40.327 40.248 0.079 RESID 121 (D): H 8.882 8.882 8.056 0.826 RESID 122 (G): N 106.815 106.815 107.790 -0.975 RESID 122 (G): C 173.401 173.401 174.475 -1.074 RESID 122 (G): CA 43.814 43.814 44.758 -0.944 RESID 122 (G): H 6.973 6.973 7.862 -0.889 RESID 123 (Q): N 118.319 118.319 121.758 -3.439 RESID 123 (Q): HA 3.984 3.984 4.463 -0.479 RESID 123 (Q): C 174.141 174.141 176.045 -1.904 RESID 123 (Q): CA 54.717 54.717 54.705 0.012 RESID 123 (Q): CB 27.267 27.267 28.918 -1.651 RESID 123 (Q): H 8.224 8.224 8.356 -0.132 RESID 124 (Y): N 117.220 117.220 119.396 -2.176 RESID 124 (Y): HA 4.596 4.596 4.346 0.250 RESID 124 (Y): C 173.402 173.402 176.623 -3.221 RESID 124 (Y): CA 54.672 54.672 58.620 -3.948 RESID 124 (Y): CB 38.970 38.970 38.564 0.406 RESID 124 (Y): H 5.954 5.954 7.650 -1.696 RESID 125 (V): N 109.249 109.249 118.463 -9.214 RESID 125 (V): HA 4.572 4.572 4.180 0.392 RESID 125 (V): C 173.254 173.254 175.198 -1.944 RESID 125 (V): CA 57.982 57.982 60.890 -2.908 RESID 125 (V): CB 35.376 35.376 32.185 3.191 RESID 125 (V): H 8.303 8.303 8.564 -0.261 RESID 127 (R): HA 5.178 5.178 4.752 0.426 RESID 127 (R): CA 55.689 55.689 55.711 -0.022 RESID 128 (I): N 127.696 127.696 125.406 2.290 RESID 128 (I): HA 5.088 5.088 4.206 0.882 RESID 128 (I): CA 61.063 61.063 60.478 0.585 RESID 128 (I): CB 39.101 39.101 37.654 1.448 RESID 128 (I): H 9.099 9.099 8.747 0.352 RESID 129 (M): N 122.683 122.683 125.952 -3.269 RESID 129 (M): C 174.006 174.006 173.836 0.170 RESID 129 (M): CA 51.503 51.503 53.953 -2.450 RESID 129 (M): CB 34.764 34.764 37.023 -2.259 RESID 129 (M): H 8.496 8.496 8.155 0.341 RESID 130 (F): N 118.014 118.014 121.040 -3.026 RESID 130 (F): HA 5.589 5.589 5.336 0.253 RESID 130 (F): C 174.811 174.811 173.188 1.623 RESID 130 (F): CA 56.432 56.432 55.427 1.005 RESID 130 (F): CB 41.941 41.941 41.202 0.739 RESID 130 (F): H 8.573 8.573 8.217 0.356 RESID 131 (V): N 122.847 122.847 113.705 9.142 RESID 131 (V): HA 4.337 4.337 4.975 -0.638 RESID 131 (V): C 174.303 174.303 174.033 0.270 RESID 131 (V): CA 61.405 61.405 59.914 1.491 RESID 131 (V): CB 34.679 34.679 36.149 -1.470 RESID 131 (V): H 9.855 9.855 8.510 1.345 RESID 132 (D): N 128.042 128.042 118.057 9.985 RESID 132 (D): HA 4.883 4.883 4.804 0.079 RESID 132 (D): C 174.958 174.958 174.196 0.762 RESID 132 (D): CA 53.082 53.082 53.411 -0.329 RESID 132 (D): CB 45.484 45.484 43.887 1.597 RESID 132 (D): H 8.399 8.399 7.746 0.653 RESID 133 (P): HA 4.566 4.566 4.344 0.222 RESID 133 (P): C 175.650 175.650 177.226 -1.576 RESID 133 (P): CA 65.207 65.207 64.874 0.334 RESID 133 (P): CB 31.858 31.858 32.041 -0.183 RESID 134 (S): N 111.171 111.171 112.015 -0.844 RESID 134 (S): HA 4.122 4.122 4.463 -0.341 RESID 134 (S): C 175.303 175.303 175.626 -0.323 RESID 134 (S): CA 60.237 60.237 59.551 0.686 RESID 134 (S): CB 64.471 64.471 63.830 0.641 RESID 134 (S): H 8.154 8.154 8.209 -0.055 RESID 135 (L): N 118.112 118.112 121.088 -2.976 RESID 135 (L): HA 3.683 3.683 4.266 -0.584 RESID 135 (L): C 175.886 175.886 176.924 -1.038 RESID 135 (L): CA 56.548 56.548 56.644 -0.096 RESID 135 (L): CB 36.922 36.922 43.206 -6.284 RESID 135 (L): H 9.194 9.194 8.685 0.509 RESID 136 (T): N 116.048 116.048 109.361 6.687 RESID 136 (T): HA 4.191 4.191 4.430 -0.239 RESID 136 (T): C 173.771 173.771 172.113 1.658 RESID 136 (T): CA 62.123 62.123 61.699 0.424 RESID 136 (T): CB 70.407 70.407 70.808 -0.401 RESID 136 (T): H 7.022 7.022 7.531 -0.509 RESID 137 (V): N 129.098 129.098 122.985 6.113 RESID 137 (V): HA 3.874 3.874 4.270 -0.396 RESID 137 (V): C 177.079 177.079 174.302 2.777 RESID 137 (V): CA 64.163 64.163 60.712 3.451 RESID 137 (V): CB 31.858 31.858 35.340 -3.482 RESID 137 (V): H 9.039 9.039 8.468 0.571 RESID 138 (R): N 128.421 128.421 127.310 1.111 RESID 138 (R): HA 4.724 4.724 3.175 1.549 RESID 138 (R): C 177.315 177.315 174.844 2.471 RESID 138 (R): CA 50.845 50.845 55.902 -5.057 RESID 138 (R): CB 25.210 25.210 28.526 -3.316 RESID 138 (R): H 9.355 9.355 8.107 1.248 RESID 139 (A): N 130.638 130.638 128.713 1.925 RESID 139 (A): HA 4.128 4.128 4.321 -0.193 RESID 139 (A): C 170.819 170.819 176.839 -6.020 RESID 139 (A): CA 53.517 53.517 52.473 1.044 RESID 139 (A): CB 18.047 18.047 20.320 -2.273 RESID 139 (A): H 8.340 8.340 7.875 0.465 RESID 140 (D): N 113.599 113.599 118.126 -4.527 RESID 140 (D): HA 4.356 4.356 4.648 -0.292 RESID 140 (D): C 175.173 175.173 174.820 0.353 RESID 140 (D): CA 54.097 54.097 53.796 0.301 RESID 140 (D): CB 39.219 39.219 41.721 -2.502 RESID 140 (D): H 9.653 9.653 8.360 1.293 RESID 141 (I): N 122.867 122.867 121.348 1.519 RESID 141 (I): HA 4.332 4.332 4.275 0.057 RESID 141 (I): C 174.778 174.778 174.309 0.469 RESID 141 (I): CA 62.464 62.464 61.596 0.868 RESID 141 (I): CB 36.210 36.210 39.641 -3.431 RESID 141 (I): H 7.541 7.541 8.499 -0.958 RESID 142 (T): N 117.525 117.525 120.392 -2.867 RESID 142 (T): HA 4.721 4.721 4.680 0.041 RESID 142 (T): C 175.898 175.898 175.357 0.541 RESID 142 (T): CA 59.199 59.199 60.961 -1.762 RESID 142 (T): CB 71.817 71.817 70.878 0.939 RESID 142 (T): H 7.816 7.816 8.299 -0.483 RESID 143 (G): N 109.853 109.853 115.762 -5.909 RESID 143 (G): C 174.389 174.389 173.285 1.104 RESID 143 (G): CA 44.291 44.291 45.891 -1.599 RESID 143 (G): H 8.891 8.891 8.776 0.115 RESID 144 (R): N 116.076 116.076 119.331 -3.255 RESID 144 (R): HA 4.006 4.006 4.438 -0.432 RESID 144 (R): C 176.521 176.521 175.084 1.437 RESID 144 (R): CA 55.989 55.989 53.550 2.439 RESID 144 (R): CB 30.851 30.851 31.750 -0.899 RESID 144 (R): H 8.108 8.108 7.592 0.516 RESID 145 (Y): N 123.010 123.010 122.019 0.991 RESID 145 (Y): HA 4.506 4.506 4.272 0.234 RESID 145 (Y): C 178.395 178.395 175.401 2.994 RESID 145 (Y): CA 57.217 57.217 59.882 -2.665 RESID 145 (Y): CB 37.232 37.232 36.876 0.356 RESID 145 (Y): H 8.825 8.825 8.894 -0.069 RESID 146 (S): N 120.152 120.152 122.878 -2.726 RESID 146 (S): HA 3.948 3.948 4.343 -0.395 RESID 146 (S): C 174.939 174.939 175.088 -0.149 RESID 146 (S): CA 60.850 60.850 59.668 1.182 RESID 146 (S): CB 62.776 62.776 63.741 -0.965 RESID 146 (S): H 8.616 8.616 8.147 0.469 RESID 147 (N): N 116.146 116.146 119.217 -3.071 RESID 147 (N): HA 4.558 4.558 4.227 0.331 RESID 147 (N): C 173.693 173.693 173.740 -0.047 RESID 147 (N): CA 53.209 53.209 51.991 1.218 RESID 147 (N): CB 37.534 37.534 38.170 -0.636 RESID 147 (N): H 8.374 8.374 8.192 0.182 RESID 148 (R): N 121.673 121.673 118.083 3.590 RESID 148 (R): HA 4.226 4.226 3.547 0.679 RESID 148 (R): C 176.358 176.358 176.162 0.196 RESID 148 (R): CA 55.251 55.251 56.504 -1.252 RESID 148 (R): CB 30.973 30.973 28.559 2.414 RESID 148 (R): H 6.782 6.782 7.498 -0.716 RESID 149 (L): N 125.966 125.966 119.325 6.641 RESID 149 (L): HA 3.776 3.776 4.163 -0.387 RESID 149 (L): C 175.787 175.787 177.462 -1.675 RESID 149 (L): CA 57.640 57.640 57.321 0.319 RESID 149 (L): CB 43.153 43.153 41.736 1.417 RESID 149 (L): H 9.976 9.976 8.317 1.659 RESID 150 (Y): N 115.137 115.137 112.369 2.768 RESID 150 (Y): HA 4.947 4.947 4.735 0.212 RESID 150 (Y): C 174.449 174.449 173.699 0.750 RESID 150 (Y): CA 55.986 55.986 56.813 -0.827 RESID 150 (Y): CB 38.660 38.660 38.743 -0.083 RESID 150 (Y): H 8.272 8.272 7.440 0.832 RESID 151 (A): N 121.349 121.349 127.249 -5.900 RESID 151 (A): HA 5.086 5.086 4.634 0.452 RESID 151 (A): C 177.541 177.541 174.872 2.669 RESID 151 (A): CA 51.614 51.614 52.406 -0.792 RESID 151 (A): CB 21.262 21.262 20.741 0.521 RESID 151 (A): H 7.515 7.515 7.956 -0.441 RESID 152 (Y): N 115.287 115.287 123.552 -8.265 RESID 152 (Y): HA 4.693 4.693 4.677 0.016 RESID 152 (Y): C 173.749 173.749 174.026 -0.277 RESID 152 (Y): CA 58.142 58.142 59.271 -1.129 RESID 152 (Y): CB 42.827 42.827 40.548 2.279 RESID 152 (Y): H 6.916 6.916 9.112 -2.196 RESID 153 (E): N 122.624 122.624 120.734 1.890 RESID 153 (E): HA 4.951 4.951 4.463 0.488 RESID 153 (E): C 175.895 175.895 174.985 0.910 RESID 153 (E): CA 54.029 54.029 53.401 0.627 RESID 153 (E): CB 29.513 29.513 30.122 -0.609 RESID 153 (E): H 9.508 9.508 8.073 1.435 RESID 154 (P): HA 4.119 4.119 4.339 -0.220 RESID 154 (P): C 176.457 176.457 177.293 -0.836 RESID 154 (P): CA 66.240 66.240 64.676 1.564 RESID 154 (P): CB 31.682 31.682 31.968 -0.287 RESID 155 (A): N 114.721 114.721 122.012 -7.291 RESID 155 (A): HA 4.372 4.372 4.239 0.133 RESID 155 (A): C 178.528 178.528 178.875 -0.347 RESID 155 (A): CA 53.148 53.148 54.609 -1.461 RESID 155 (A): CB 18.782 18.782 18.531 0.251 RESID 155 (A): H 7.697 7.697 8.159 -0.462 RESID 156 (D): N 117.502 117.502 117.291 0.211 RESID 156 (D): HA 5.154 5.154 4.565 0.589 RESID 156 (D): C 176.756 176.756 177.650 -0.894 RESID 156 (D): CA 54.742 54.742 56.248 -1.506 RESID 156 (D): CB 42.326 42.326 39.839 2.487 RESID 156 (D): H 8.493 8.493 8.907 -0.414 RESID 157 (T): N 111.372 111.372 112.617 -1.245 RESID 157 (T): HA 3.738 3.738 4.011 -0.273 RESID 157 (T): C 176.023 176.023 175.856 0.167 RESID 157 (T): CA 66.673 66.673 65.340 1.333 RESID 157 (T): CB 67.967 67.967 68.343 -0.376 RESID 157 (T): H 7.428 7.428 7.479 -0.051 RESID 158 (A): N 123.853 123.853 124.311 -0.458 RESID 158 (A): HA 4.133 4.133 4.072 0.061 RESID 158 (A): C 179.987 179.987 179.596 0.391 RESID 158 (A): CA 55.545 55.545 55.142 0.403 RESID 158 (A): CB 17.458 17.458 17.966 -0.508 RESID 158 (A): H 8.663 8.663 7.640 1.023 RESID 159 (L): N 121.199 121.199 119.981 1.218 RESID 159 (L): HA 4.229 4.229 3.954 0.275 RESID 159 (L): C 178.342 178.342 178.754 -0.412 RESID 159 (L): CA 57.329 57.329 57.533 -0.204 RESID 159 (L): CB 41.956 41.956 41.899 0.057 RESID 159 (L): H 7.444 7.444 7.689 -0.245 RESID 160 (L): N 119.836 119.836 119.715 0.121 RESID 160 (L): HA 3.963 3.963 3.912 0.051 RESID 160 (L): C 178.168 178.168 179.315 -1.147 RESID 160 (L): CA 58.475 58.475 58.007 0.468 RESID 160 (L): CB 40.915 40.915 41.511 -0.596 RESID 160 (L): H 8.430 8.430 7.499 0.931 RESID 161 (L): N 120.046 120.046 119.131 0.915 RESID 161 (L): HA 4.000 4.000 4.020 -0.020 RESID 161 (L): C 178.848 178.848 179.535 -0.687 RESID 161 (L): CA 58.524 58.524 57.412 1.112 RESID 161 (L): CB 42.005 42.005 40.377 1.628 RESID 161 (L): H 8.127 8.127 8.349 -0.222 RESID 162 (D): N 119.057 119.057 119.399 -0.342 RESID 162 (D): HA 4.267 4.267 4.398 -0.131 RESID 162 (D): C 179.299 179.299 178.529 0.770 RESID 162 (D): CA 57.699 57.699 57.163 0.536 RESID 162 (D): CB 40.564 40.564 41.320 -0.756 RESID 162 (D): H 7.872 7.872 8.315 -0.443 RESID 163 (N): N 122.268 122.268 119.038 3.230 RESID 163 (N): HA 4.423 4.423 4.499 -0.076 RESID 163 (N): C 177.256 177.256 177.296 -0.040 RESID 163 (N): CA 54.502 54.502 55.619 -1.117 RESID 163 (N): CB 36.821 36.821 38.642 -1.821 RESID 163 (N): H 8.711 8.711 8.373 0.338 RESID 164 (M): N 122.448 122.448 120.839 1.609 RESID 164 (M): HA 3.583 3.583 4.028 -0.445 RESID 164 (M): C 178.272 178.272 177.868 0.404 RESID 164 (M): CA 59.617 59.617 59.741 -0.124 RESID 164 (M): CB 34.481 34.481 32.578 1.903 RESID 164 (M): H 8.704 8.704 8.423 0.281 RESID 165 (K): N 117.243 117.243 119.163 -1.920 RESID 165 (K): HA 3.869 3.869 3.940 -0.071 RESID 165 (K): C 180.050 180.050 178.978 1.072 RESID 165 (K): CA 60.517 60.517 59.391 1.126 RESID 165 (K): CB 31.836 31.836 32.212 -0.376 RESID 165 (K): H 7.767 7.767 7.492 0.275 RESID 166 (K): N 120.486 120.486 118.297 2.189 RESID 166 (K): HA 3.853 3.853 4.068 -0.215 RESID 166 (K): C 179.232 179.232 179.276 -0.044 RESID 166 (K): CA 60.171 60.171 59.063 1.107 RESID 166 (K): CB 32.783 32.783 32.594 0.189 RESID 166 (K): H 7.914 7.914 7.487 0.427 RESID 167 (A): N 122.426 122.426 122.602 -0.176 RESID 167 (A): HA 3.625 3.625 2.794 0.831 RESID 167 (A): C 177.616 177.616 178.078 -0.462 RESID 167 (A): CA 54.246 54.246 54.185 0.061 RESID 167 (A): CB 18.261 18.261 18.221 0.039 RESID 167 (A): H 7.801 7.801 8.348 -0.547 RESID 168 (L): N 113.735 113.735 114.271 -0.536 RESID 168 (L): HA 3.747 3.747 3.971 -0.224 RESID 168 (L): C 177.322 177.322 176.227 1.095 RESID 168 (L): CA 55.892 55.892 55.730 0.162 RESID 168 (L): CB 42.159 42.159 42.474 -0.315 RESID 168 (L): H 7.010 7.010 7.178 -0.168 RESID 169 (K): N 123.034 123.034 118.298 4.736 RESID 169 (K): HA 4.331 4.331 4.404 -0.073 RESID 169 (K): C 174.307 174.307 175.392 -1.085 RESID 169 (K): CA 55.382 55.382 54.602 0.779 RESID 169 (K): CB 29.718 29.718 33.961 -4.243 RESID 169 (K): H 7.202 7.202 7.145 0.057 RESID 170 (L): N 120.490 120.490 122.264 -1.774 RESID 170 (L): HA 3.980 3.980 4.365 -0.385 RESID 170 (L): C 178.427 178.427 176.558 1.869 RESID 170 (L): CA 54.884 54.884 55.550 -0.666 RESID 170 (L): CB 40.903 40.903 42.189 -1.286 RESID 170 (L): H 7.334 7.334 8.167 -0.833 RESID 171 (L): N 120.084 120.084 120.589 -0.505 RESID 171 (L): HA 4.040 4.040 4.267 -0.227 RESID 171 (L): C 178.231 178.231 177.522 0.709 RESID 171 (L): CA 55.750 55.750 56.883 -1.133 RESID 171 (L): CB 41.734 41.734 42.874 -1.140 RESID 171 (L): H 8.614 8.614 9.438 -0.824 RESID 172 (K): N 121.059 121.059 118.416 2.643 RESID 172 (K): HA 4.333 4.333 4.478 -0.145 RESID 172 (K): C 174.388 174.388 176.360 -1.972 RESID 172 (K): CA 55.903 55.903 55.907 -0.004 RESID 172 (K): CB 32.681 32.681 33.392 -0.711 RESID 172 (K): H 8.468 8.468 7.941 0.527 RESID 173 (T): N 116.267 116.267 118.908 -2.641 RESID 173 (T): HA 4.261 4.261 4.274 -0.013 RESID 173 (T): C 174.267 174.267 175.004 -0.737 RESID 173 (T): CA 61.867 61.867 63.601 -1.734 RESID 173 (T): CB 69.848 69.848 69.147 0.701 RESID 173 (T): H 8.095 8.095 8.437 -0.342 RESID 174 (E): N 123.648 123.648 123.451 0.197 RESID 174 (E): HA 4.288 4.288 4.222 0.066 RESID 174 (E): C 175.178 175.178 176.062 -0.884 RESID 174 (E): CA 56.205 56.205 56.443 -0.238 RESID 174 (E): CB 30.353 30.353 30.245 0.108 RESID 174 (E): H 8.293 8.293 7.884 0.409 N HA C CA CB H RESID 53 (I): ----- ----- ----- ----- -2.204 ----- RESID 58 (Y): ----- 0.201 -0.921 -1.820 0.169 ----- RESID 59 (E): -1.156 ----- ----- 1.506 -0.690 0.287 RESID 60 (A): 0.208 ----- ----- -0.083 0.389 0.097 RESID 61 (A): 1.193 -0.116 ----- 0.548 0.756 0.818 RESID 62 (L): 0.524 -0.510 -7.815 0.703 0.369 0.885 RESID 63 (Y): -2.981 -0.039 1.754 -0.118 -0.327 -0.564 RESID 64 (K): 1.247 -0.282 -2.430 0.916 0.241 0.623 RESID 65 (S): 1.794 0.066 -0.111 -0.302 1.071 -0.025 RESID 66 (K): -4.929 0.172 0.498 0.193 0.079 0.365 RESID 67 (T): -1.539 -0.373 0.809 0.770 0.686 0.174 RESID 68 (S): -0.233 -0.103 0.587 0.711 1.156 0.489 RESID 69 (N): -5.248 -0.119 -0.717 -0.477 1.829 -0.078 RESID 70 (K): -1.456 -0.043 ----- -0.229 -0.037 0.193 RESID 71 (P): ----- 0.234 -2.572 -0.590 -0.129 ----- RESID 72 (L): 7.229 0.661 -0.519 -0.631 0.554 1.303 RESID 73 (M): 8.413 ----- -3.737 0.152 1.128 0.441 RESID 74 (I): 2.740 0.259 0.541 -1.155 2.447 -0.138 RESID 75 (I): -0.903 -1.235 0.237 0.947 -0.723 0.636 RESID 76 (H): 5.892 ----- ----- 2.294 -5.333 1.043 RESID 77 (H): ----- -0.019 -2.588 -1.206 2.142 ----- RESID 78 (L): -4.681 -0.125 2.509 -0.373 1.046 -1.748 RESID 79 (D): -0.293 -0.268 0.856 1.690 -0.598 -0.173 RESID 80 (E): -4.416 -0.211 -0.070 -0.687 0.322 0.560 RESID 81 (C): 8.673 0.118 2.988 0.543 0.411 -0.152 RESID 82 (P): ----- 0.110 ----- 0.697 0.351 ----- RESID 83 (H): 1.740 0.097 1.702 2.330 -1.286 0.513 RESID 84 (S): 11.424 0.058 -0.144 2.139 2.998 2.334 RESID 85 (Q): -2.410 -0.289 0.465 -0.313 -0.468 0.145 RESID 86 (A): -0.852 0.073 0.975 0.033 0.429 -0.097 RESID 87 (L): 0.298 -0.213 ----- 1.149 -0.007 0.301 RESID 88 (K): -0.218 ----- ----- ----- ----- -0.334 RESID 89 (K): -4.658 -0.250 -0.064 -0.691 0.233 -0.966 RESID 90 (V): -8.368 0.363 -0.163 -1.912 0.430 -0.623 RESID 91 (F): 3.359 -0.255 1.115 0.738 2.638 0.668 RESID 92 (A): -1.414 0.257 1.200 -0.322 -0.225 0.453 RESID 93 (E): -4.278 0.034 -1.446 -1.643 0.549 -1.397 RESID 94 (N): 1.214 -0.244 -0.989 1.726 -0.208 -0.385 RESID 95 (K): 2.892 -0.058 1.066 0.530 -0.030 -0.098 RESID 96 (E): 0.618 -0.037 0.710 0.794 -0.038 -0.703 RESID 97 (I): 3.089 -0.524 -0.457 1.427 -0.309 1.010 RESID 98 (Q): -3.985 0.368 0.155 -0.054 0.658 0.585 RESID 99 (K): -3.550 0.206 1.023 -0.788 0.228 -0.567 RESID 100 (L): 3.886 0.285 0.661 -0.852 0.173 0.571 RESID 101 (A): 0.323 -0.413 -1.327 0.559 -0.809 1.230 RESID 102 (E): -4.317 0.043 -0.013 -0.082 0.241 -0.761 RESID 103 (Q): 0.051 -0.061 -3.390 -1.137 -0.357 0.656 RESID 104 (F): 0.817 -0.085 1.104 1.565 0.420 0.551 RESID 105 (V): -0.361 -0.384 -0.270 1.432 -0.133 0.309 RESID 106 (L): 1.071 0.171 ----- 0.258 0.430 0.234 RESID 107 (L): -2.219 ----- ----- ----- ----- 0.361 RESID 108 (N): 3.728 ----- ----- -2.408 2.783 1.070 RESID 109 (L): 0.398 ----- ----- ----- ----- 0.616 RESID 110 (V): ----- 0.825 ----- -2.650 ----- ----- RESID 111 (Y): 0.678 -0.093 -0.119 0.974 -1.065 0.810 RESID 114 (T): ----- -0.300 ----- -0.404 -1.937 ----- RESID 115 (D): -6.143 ----- 1.061 -1.045 ----- -0.798 RESID 116 (K): 2.377 -0.138 1.648 -0.821 -1.335 0.222 RESID 117 (H): 0.387 -0.075 -0.741 -0.534 -2.153 0.933 RESID 118 (L): -3.707 -0.027 -0.893 -2.033 -1.406 -0.371 RESID 119 (S): 0.922 -0.138 1.729 -0.608 -1.692 -0.985 RESID 120 (P): ----- -0.140 1.419 1.554 -0.234 ----- RESID 121 (D): -1.972 0.188 -0.912 -1.450 0.079 0.826 RESID 122 (G): -0.975 ----- -1.074 -0.944 ----- -0.889 RESID 123 (Q): -3.439 -0.479 -1.904 0.012 -1.651 -0.132 RESID 124 (Y): -2.176 0.250 -3.221 -3.948 0.406 -1.696 RESID 125 (V): -9.214 0.392 -1.944 -2.908 3.191 -0.261 RESID 127 (R): ----- 0.426 ----- -0.022 ----- ----- RESID 128 (I): 2.290 0.882 ----- 0.585 1.448 0.352 RESID 129 (M): -3.269 ----- 0.170 -2.450 -2.259 0.341 RESID 130 (F): -3.026 0.253 1.623 1.005 0.739 0.356 RESID 131 (V): 9.142 -0.638 0.270 1.491 -1.470 1.345 RESID 132 (D): 9.985 0.079 0.762 -0.329 1.597 0.653 RESID 133 (P): ----- 0.222 -1.576 0.334 -0.183 ----- RESID 134 (S): -0.844 -0.341 -0.323 0.686 0.641 -0.055 RESID 135 (L): -2.976 -0.584 -1.038 -0.096 -6.284 0.509 RESID 136 (T): 6.687 -0.239 1.658 0.424 -0.401 -0.509 RESID 137 (V): 6.113 -0.396 2.777 3.451 -3.482 0.571 RESID 138 (R): 1.111 1.549 2.471 -5.057 -3.316 1.248 RESID 139 (A): 1.925 -0.193 -6.020 1.044 -2.273 0.465 RESID 140 (D): -4.527 -0.292 0.353 0.301 -2.502 1.293 RESID 141 (I): 1.519 0.057 0.469 0.868 -3.431 -0.958 RESID 142 (T): -2.867 0.041 0.541 -1.762 0.939 -0.483 RESID 143 (G): -5.909 ----- 1.104 -1.599 ----- 0.115 RESID 144 (R): -3.255 -0.432 1.437 2.439 -0.899 0.516 RESID 145 (Y): 0.991 0.234 2.994 -2.665 0.356 -0.069 RESID 146 (S): -2.726 -0.395 -0.149 1.182 -0.965 0.469 RESID 147 (N): -3.071 0.331 -0.047 1.218 -0.636 0.182 RESID 148 (R): 3.590 0.679 0.196 -1.252 2.414 -0.716 RESID 149 (L): 6.641 -0.387 -1.675 0.319 1.417 1.659 RESID 150 (Y): 2.768 0.212 0.750 -0.827 -0.083 0.832 RESID 151 (A): -5.900 0.452 2.669 -0.792 0.521 -0.441 RESID 152 (Y): -8.265 0.016 -0.277 -1.129 2.279 -2.196 RESID 153 (E): 1.890 0.488 0.910 0.627 -0.609 1.435 RESID 154 (P): ----- -0.220 -0.836 1.564 -0.287 ----- RESID 155 (A): -7.291 0.133 -0.347 -1.461 0.251 -0.462 RESID 156 (D): 0.211 0.589 -0.894 -1.506 2.487 -0.414 RESID 157 (T): -1.245 -0.273 0.167 1.333 -0.376 -0.051 RESID 158 (A): -0.458 0.061 0.391 0.403 -0.508 1.023 RESID 159 (L): 1.218 0.275 -0.412 -0.204 0.057 -0.245 RESID 160 (L): 0.121 0.051 -1.147 0.468 -0.596 0.931 RESID 161 (L): 0.915 -0.020 -0.687 1.112 1.628 -0.222 RESID 162 (D): -0.342 -0.131 0.770 0.536 -0.756 -0.443 RESID 163 (N): 3.230 -0.076 -0.040 -1.117 -1.821 0.338 RESID 164 (M): 1.609 -0.445 0.404 -0.124 1.903 0.281 RESID 165 (K): -1.920 -0.071 1.072 1.126 -0.376 0.275 RESID 166 (K): 2.189 -0.215 -0.044 1.107 0.189 0.427 RESID 167 (A): -0.176 0.831 -0.462 0.061 0.039 -0.547 RESID 168 (L): -0.536 -0.224 1.095 0.162 -0.315 -0.168 RESID 169 (K): 4.736 -0.073 -1.085 0.779 -4.243 0.057 RESID 170 (L): -1.774 -0.385 1.869 -0.666 -1.286 -0.833 RESID 171 (L): -0.505 -0.227 0.709 -1.133 -1.140 -0.824 RESID 172 (K): 2.643 -0.145 -1.972 -0.004 -0.711 0.527 RESID 173 (T): -2.641 -0.013 -0.737 -1.734 0.701 -0.342 RESID 174 (E): 0.197 0.066 -0.884 -0.238 0.108 0.409 DATA CS_STAT_INFO N RMS: 3.882 ppm Count: 105 Average Difference: 0.043 +/- 3.900 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 107 Average Difference: 0.006 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 1.678 ppm Count: 98 Average Difference: 0.069 +/- 1.685 ppm DATA CS_STAT_INFO CA RMS: 1.342 ppm Count: 112 Average Difference: 0.079 +/- 1.346 ppm DATA CS_STAT_INFO CB RMS: 1.580 ppm Count: 108 Average Difference: 0.136 +/- 1.582 ppm DATA CS_STAT_INFO HN RMS: 0.755 ppm Count: 105 Average Difference: -0.137 +/- 0.746 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 52 (L): N 120.529 120.529 121.896 -1.367 RESID 52 (L): HA 4.317 4.317 4.143 0.174 RESID 52 (L): CA 53.456 53.456 55.179 -1.723 RESID 52 (L): CB 42.494 42.494 42.190 0.304 RESID 52 (L): H 7.103 7.103 8.028 -0.925 RESID 53 (I): CB 36.458 36.458 40.079 -3.621 RESID 58 (Y): HA 4.359 4.359 4.127 0.232 RESID 58 (Y): C 176.387 176.387 176.969 -0.582 RESID 58 (Y): CA 59.597 59.597 61.874 -2.277 RESID 58 (Y): CB 38.572 38.572 38.874 -0.302 RESID 59 (E): N 117.335 117.335 117.974 -0.639 RESID 59 (E): CA 60.871 60.871 59.189 1.682 RESID 59 (E): CB 28.494 28.494 29.185 -0.691 RESID 59 (E): H 9.191 9.191 8.803 0.388 RESID 60 (A): N 120.861 120.861 121.467 -0.606 RESID 60 (A): CA 54.555 54.555 54.360 0.195 RESID 60 (A): CB 18.528 18.528 18.265 0.263 RESID 60 (A): H 7.688 7.688 7.625 0.064 RESID 61 (A): N 123.402 123.402 122.627 0.775 RESID 61 (A): HA 3.900 3.900 3.981 -0.081 RESID 61 (A): CA 55.346 55.346 55.242 0.104 RESID 61 (A): CB 19.104 19.104 18.328 0.776 RESID 61 (A): H 8.225 8.225 8.048 0.177 RESID 62 (L): N 118.742 118.742 117.831 0.911 RESID 62 (L): HA 3.700 3.700 3.795 -0.095 RESID 62 (L): C 171.911 171.911 179.222 -7.311 RESID 62 (L): CA 57.654 57.654 57.831 -0.177 RESID 62 (L): CB 41.905 41.905 41.278 0.627 RESID 62 (L): H 8.336 8.336 7.679 0.657 RESID 63 (Y): N 117.594 117.594 118.444 -0.850 RESID 63 (Y): HA 4.007 4.007 4.014 -0.007 RESID 63 (Y): C 179.075 179.075 177.951 1.124 RESID 63 (Y): CA 61.769 61.769 62.018 -0.249 RESID 63 (Y): CB 38.071 38.071 37.853 0.218 RESID 63 (Y): H 7.279 7.279 7.411 -0.132 RESID 64 (K): N 121.077 121.077 119.746 1.331 RESID 64 (K): HA 3.663 3.663 4.043 -0.380 RESID 64 (K): C 176.394 176.394 178.860 -2.466 RESID 64 (K): CA 59.230 59.230 58.089 1.141 RESID 64 (K): CB 32.573 32.573 31.857 0.716 RESID 64 (K): H 8.472 8.472 8.153 0.319 RESID 65 (S): N 117.933 117.933 115.181 2.752 RESID 65 (S): HA 4.160 4.160 4.261 -0.101 RESID 65 (S): C 176.518 176.518 175.827 0.691 RESID 65 (S): CA 61.706 61.706 62.151 -0.445 RESID 65 (S): CB 64.022 64.022 63.045 0.977 RESID 65 (S): H 8.500 8.500 8.320 0.180 RESID 66 (K): N 117.248 117.248 121.760 -4.512 RESID 66 (K): HA 4.301 4.301 4.049 0.252 RESID 66 (K): C 179.721 179.721 177.929 1.792 RESID 66 (K): CA 59.165 59.165 59.031 0.134 RESID 66 (K): CB 32.372 32.372 32.352 0.020 RESID 66 (K): H 8.020 8.020 7.923 0.097 RESID 67 (T): N 109.772 109.772 109.487 0.285 RESID 67 (T): HA 3.883 3.883 4.338 -0.455 RESID 67 (T): C 176.237 176.237 175.699 0.538 RESID 67 (T): CA 64.813 64.813 63.945 0.868 RESID 67 (T): CB 69.445 69.445 68.944 0.501 RESID 67 (T): H 7.844 7.844 7.666 0.178 RESID 68 (S): N 115.610 115.610 116.416 -0.806 RESID 68 (S): HA 4.369 4.369 4.514 -0.145 RESID 68 (S): C 174.628 174.628 173.540 1.088 RESID 68 (S): CA 59.242 59.242 58.565 0.677 RESID 68 (S): CB 65.166 65.166 64.384 0.782 RESID 68 (S): H 8.047 8.047 7.310 0.737 RESID 69 (N): N 110.215 110.215 116.114 -5.899 RESID 69 (N): HA 4.181 4.181 4.309 -0.128 RESID 69 (N): C 173.253 173.253 174.215 -0.962 RESID 69 (N): CA 54.302 54.302 54.215 0.087 RESID 69 (N): CB 38.506 38.506 36.124 2.382 RESID 69 (N): H 8.061 8.061 8.141 -0.080 RESID 70 (K): N 117.312 117.312 119.698 -2.386 RESID 70 (K): HA 4.676 4.676 4.671 0.005 RESID 70 (K): CA 53.385 53.385 52.029 1.356 RESID 70 (K): CB 34.049 34.049 33.114 0.935 RESID 70 (K): H 7.589 7.589 7.279 0.310 RESID 71 (P): HA 4.371 4.371 4.287 0.084 RESID 71 (P): C 172.189 172.189 176.301 -4.112 RESID 71 (P): CA 62.356 62.356 63.179 -0.823 RESID 71 (P): CB 31.785 31.785 32.205 -0.420 RESID 72 (L): N 122.894 122.894 123.943 -1.049 RESID 72 (L): HA 5.392 5.392 4.765 0.627 RESID 72 (L): C 174.422 174.422 176.425 -2.003 RESID 72 (L): CA 52.656 52.656 54.323 -1.667 RESID 72 (L): CB 45.220 45.220 44.277 0.943 RESID 72 (L): H 8.936 8.936 8.100 0.836 RESID 73 (M): N 128.922 128.922 122.391 6.531 RESID 73 (M): C 172.488 172.488 175.604 -3.116 RESID 73 (M): CA 54.806 54.806 54.755 0.051 RESID 73 (M): CB 35.127 35.127 34.042 1.085 RESID 73 (M): H 8.965 8.965 8.883 0.082 RESID 74 (I): N 124.016 124.016 126.399 -2.383 RESID 74 (I): HA 4.819 4.819 4.448 0.371 RESID 74 (I): C 175.018 175.018 173.783 1.235 RESID 74 (I): CA 59.688 59.688 60.593 -0.905 RESID 74 (I): CB 40.407 40.407 38.958 1.449 RESID 74 (I): H 8.727 8.727 8.987 -0.260 RESID 75 (I): N 126.837 126.837 130.578 -3.741 RESID 75 (I): HA 4.038 4.038 4.951 -0.913 RESID 75 (I): C 175.282 175.282 175.125 0.157 RESID 75 (I): CA 60.408 60.408 59.719 0.689 RESID 75 (I): CB 40.028 40.028 38.110 1.918 RESID 75 (I): H 8.587 8.587 8.207 0.380 RESID 76 (H): N 128.633 128.633 127.448 1.185 RESID 76 (H): CA 56.453 56.453 54.983 1.470 RESID 76 (H): CB 29.368 29.368 32.595 -3.227 RESID 76 (H): H 9.145 9.145 8.037 1.108 RESID 77 (H): HA 4.822 4.822 5.002 -0.180 RESID 77 (H): C 170.942 170.942 173.965 -3.023 RESID 77 (H): CA 54.441 54.441 54.874 -0.433 RESID 77 (H): CB 34.768 34.768 33.717 1.052 RESID 78 (L): N 114.526 114.526 120.953 -6.427 RESID 78 (L): HA 4.540 4.540 4.493 0.047 RESID 78 (L): C 177.855 177.855 174.858 2.997 RESID 78 (L): CA 54.020 54.020 54.210 -0.190 RESID 78 (L): CB 46.643 46.643 46.713 -0.070 RESID 78 (L): H 7.077 7.077 8.886 -1.809 RESID 79 (D): N 123.675 123.675 121.022 2.653 RESID 79 (D): HA 4.452 4.452 4.659 -0.207 RESID 79 (D): C 177.872 177.872 177.213 0.659 RESID 79 (D): CA 57.458 57.458 56.071 1.387 RESID 79 (D): CB 40.739 40.739 41.365 -0.626 RESID 79 (D): H 8.783 8.783 8.445 0.338 RESID 80 (E): N 115.578 115.578 120.207 -4.629 RESID 80 (E): HA 4.156 4.156 4.112 0.044 RESID 80 (E): C 175.108 175.108 176.401 -1.293 RESID 80 (E): CA 56.661 56.661 58.320 -1.659 RESID 80 (E): CB 28.604 28.604 29.759 -1.155 RESID 80 (E): H 9.146 9.146 8.341 0.805 RESID 81 (C): N 125.642 125.642 115.808 9.834 RESID 81 (C): HA 4.814 4.814 4.563 0.251 RESID 81 (C): C 175.453 175.453 173.296 2.157 RESID 81 (C): CA 56.298 56.298 54.693 1.605 RESID 81 (C): CB 30.378 30.378 27.050 3.328 RESID 81 (C): H 7.146 7.146 7.698 -0.552 RESID 82 (P): HA 4.311 4.311 4.014 0.297 RESID 82 (P): CA 64.536 64.536 63.654 0.882 RESID 82 (P): CB 32.069 32.069 31.615 0.454 RESID 83 (H): N 124.416 124.416 123.285 1.131 RESID 83 (H): HA 4.511 4.511 4.352 0.159 RESID 83 (H): C 178.820 178.820 177.272 1.548 RESID 83 (H): CA 59.042 59.042 56.796 2.246 RESID 83 (H): CB 28.921 28.921 29.746 -0.825 RESID 83 (H): H 8.936 8.936 8.009 0.927 RESID 84 (S): N 129.973 129.973 119.882 10.091 RESID 84 (S): HA 4.152 4.152 4.018 0.134 RESID 84 (S): C 175.397 175.397 175.674 -0.277 RESID 84 (S): CA 63.873 63.873 61.304 2.569 RESID 84 (S): CB 65.516 65.516 62.656 2.860 RESID 84 (S): H 11.408 11.408 8.567 2.841 RESID 85 (Q): N 118.214 118.214 120.567 -2.353 RESID 85 (Q): HA 3.701 3.701 4.123 -0.422 RESID 85 (Q): C 178.213 178.213 177.745 0.468 RESID 85 (Q): CA 58.201 58.201 58.462 -0.261 RESID 85 (Q): CB 27.294 27.294 27.696 -0.402 RESID 85 (Q): H 8.192 8.192 8.123 0.069 RESID 86 (A): N 121.790 121.790 122.996 -1.206 RESID 86 (A): HA 4.099 4.099 4.053 0.046 RESID 86 (A): C 180.512 180.512 179.428 1.084 RESID 86 (A): CA 54.742 54.742 54.770 -0.028 RESID 86 (A): CB 18.559 18.559 18.209 0.350 RESID 86 (A): H 7.748 7.748 8.247 -0.499 RESID 87 (L): N 118.528 118.528 118.432 0.096 RESID 87 (L): HA 4.076 4.076 3.905 0.171 RESID 87 (L): CA 57.266 57.266 56.509 0.757 RESID 87 (L): CB 41.947 41.947 41.511 0.436 RESID 87 (L): H 7.918 7.918 7.488 0.430 RESID 88 (K): N 120.398 120.398 120.137 0.261 RESID 88 (K): H 7.932 7.932 8.151 -0.219 RESID 89 (K): N 115.219 115.219 119.656 -4.437 RESID 89 (K): HA 3.790 3.790 4.049 -0.259 RESID 89 (K): C 178.614 178.614 178.916 -0.302 RESID 89 (K): CA 59.308 59.308 58.941 0.366 RESID 89 (K): CB 32.530 32.530 31.808 0.721 RESID 89 (K): H 6.889 6.889 8.128 -1.239 RESID 90 (V): N 110.991 110.991 117.929 -6.938 RESID 90 (V): HA 4.049 4.049 3.775 0.274 RESID 90 (V): C 178.054 178.054 177.959 0.095 RESID 90 (V): CA 64.467 64.467 65.542 -1.075 RESID 90 (V): CB 31.625 31.625 31.419 0.206 RESID 90 (V): H 6.748 6.748 6.972 -0.224 RESID 91 (F): N 124.010 124.010 119.020 4.990 RESID 91 (F): HA 3.829 3.829 4.154 -0.325 RESID 91 (F): C 177.496 177.496 178.642 -1.146 RESID 91 (F): CA 61.854 61.854 59.951 1.903 RESID 91 (F): CB 41.828 41.828 37.327 4.501 RESID 91 (F): H 8.722 8.722 7.763 0.959 RESID 92 (A): N 118.444 118.444 117.324 1.120 RESID 92 (A): HA 4.185 4.185 4.316 -0.131 RESID 92 (A): C 180.660 180.660 177.823 2.837 RESID 92 (A): CA 54.288 54.288 53.350 0.938 RESID 92 (A): CB 18.487 18.487 18.550 -0.063 RESID 92 (A): H 8.695 8.695 8.004 0.691 RESID 93 (E): N 112.263 112.263 117.828 -5.565 RESID 93 (E): HA 4.156 4.156 4.289 -0.133 RESID 93 (E): C 175.641 175.641 176.102 -0.461 RESID 93 (E): CA 55.883 55.883 57.177 -1.294 RESID 93 (E): CB 30.495 30.495 30.535 -0.039 RESID 93 (E): H 7.108 7.108 7.888 -0.780 RESID 94 (N): N 120.422 120.422 117.292 3.130 RESID 94 (N): HA 4.590 4.590 4.904 -0.314 RESID 94 (N): C 174.151 174.151 175.850 -1.699 RESID 94 (N): CA 54.056 54.056 52.163 1.893 RESID 94 (N): CB 38.723 38.723 40.302 -1.579 RESID 94 (N): H 7.269 7.269 7.620 -0.351 RESID 95 (K): N 127.497 127.497 125.069 2.428 RESID 95 (K): HA 3.770 3.770 3.873 -0.103 RESID 95 (K): C 178.959 178.959 177.964 0.995 RESID 95 (K): CA 59.337 59.337 60.002 -0.665 RESID 95 (K): CB 32.170 32.170 31.802 0.368 RESID 95 (K): H 8.672 8.672 8.909 -0.237 RESID 96 (E): N 119.409 119.409 120.541 -1.132 RESID 96 (E): HA 3.984 3.984 4.127 -0.143 RESID 96 (E): C 179.574 179.574 179.052 0.522 RESID 96 (E): CA 59.955 59.955 58.684 1.271 RESID 96 (E): CB 29.246 29.246 28.956 0.290 RESID 96 (E): H 7.988 7.988 8.182 -0.194 RESID 97 (I): N 122.621 122.621 121.346 1.275 RESID 97 (I): HA 3.224 3.224 3.760 -0.536 RESID 97 (I): C 177.158 177.158 177.899 -0.741 RESID 97 (I): CA 65.787 65.787 64.869 0.918 RESID 97 (I): CB 37.710 37.710 38.370 -0.660 RESID 97 (I): H 8.484 8.484 8.987 -0.503 RESID 98 (Q): N 115.619 115.619 120.135 -4.516 RESID 98 (Q): HA 3.481 3.481 3.918 -0.437 RESID 98 (Q): C 178.097 178.097 178.184 -0.087 RESID 98 (Q): CA 58.601 58.601 59.563 -0.962 RESID 98 (Q): CB 28.834 28.834 28.713 0.121 RESID 98 (Q): H 8.046 8.046 8.042 0.004 RESID 99 (K): N 116.464 116.464 119.923 -3.459 RESID 99 (K): HA 4.125 4.125 4.107 0.018 RESID 99 (K): C 179.740 179.740 178.983 0.757 RESID 99 (K): CA 57.955 57.955 58.538 -0.583 RESID 99 (K): CB 32.054 32.054 31.890 0.164 RESID 99 (K): H 7.578 7.578 8.219 -0.641 RESID 100 (L): N 122.576 122.576 119.002 3.574 RESID 100 (L): HA 4.128 4.128 4.162 -0.034 RESID 100 (L): C 178.481 178.481 178.310 0.171 RESID 100 (L): CA 57.044 57.044 57.177 -0.133 RESID 100 (L): CB 41.883 41.883 41.067 0.816 RESID 100 (L): H 7.916 7.916 7.346 0.570 RESID 101 (A): N 119.534 119.534 120.320 -0.786 RESID 101 (A): HA 3.810 3.810 4.098 -0.288 RESID 101 (A): C 177.520 177.520 179.863 -2.343 RESID 101 (A): CA 54.772 54.772 54.255 0.517 RESID 101 (A): CB 17.737 17.737 18.529 -0.792 RESID 101 (A): H 8.511 8.511 7.469 1.042 RESID 102 (E): N 113.081 113.081 119.032 -5.951 RESID 102 (E): HA 4.113 4.113 4.093 0.020 RESID 102 (E): C 178.295 178.295 178.075 0.220 RESID 102 (E): CA 58.285 58.285 58.838 -0.553 RESID 102 (E): CB 29.952 29.952 29.690 0.262 RESID 102 (E): H 7.039 7.039 8.497 -1.458 RESID 103 (Q): N 116.244 116.244 117.116 -0.872 RESID 103 (Q): HA 4.107 4.107 4.397 -0.290 RESID 103 (Q): C 173.173 173.173 175.675 -2.502 RESID 103 (Q): CA 56.094 56.094 55.841 0.253 RESID 103 (Q): CB 28.703 28.703 29.534 -0.831 RESID 103 (Q): H 8.167 8.167 7.752 0.415 RESID 104 (F): N 116.822 116.822 117.319 -0.497 RESID 104 (F): HA 4.645 4.645 4.635 0.010 RESID 104 (F): C 177.346 177.346 174.936 2.410 RESID 104 (F): CA 57.254 57.254 56.686 0.568 RESID 104 (F): CB 40.897 40.897 42.335 -1.438 RESID 104 (F): H 7.633 7.633 7.636 -0.003 RESID 105 (V): N 120.799 120.799 119.193 1.606 RESID 105 (V): HA 3.867 3.867 4.828 -0.961 RESID 105 (V): C 174.191 174.191 176.167 -1.976 RESID 105 (V): CA 63.450 63.450 62.658 0.792 RESID 105 (V): CB 31.566 31.566 32.256 -0.690 RESID 105 (V): H 8.943 8.943 8.583 0.360 RESID 106 (L): N 129.105 129.105 126.715 2.390 RESID 106 (L): HA 4.850 4.850 4.625 0.225 RESID 106 (L): CA 53.854 53.854 53.879 -0.025 RESID 106 (L): CB 44.478 44.478 44.344 0.134 RESID 106 (L): H 8.432 8.432 8.190 0.242 RESID 107 (L): N 123.682 123.682 124.789 -1.107 RESID 107 (L): H 8.298 8.298 8.399 -0.101 RESID 108 (N): N 125.520 125.520 122.703 2.817 RESID 108 (N): CA 51.631 51.631 52.665 -1.034 RESID 108 (N): CB 41.484 41.484 37.131 4.353 RESID 108 (N): H 9.761 9.761 8.592 1.169 RESID 109 (L): N 122.070 122.070 121.824 0.246 RESID 109 (L): H 8.563 8.563 7.612 0.951 RESID 110 (V): HA 5.100 5.100 4.483 0.617 RESID 110 (V): CA 59.157 59.157 63.548 -4.391 RESID 111 (Y): N 120.641 120.641 119.535 1.106 RESID 111 (Y): HA 4.569 4.569 4.834 -0.265 RESID 111 (Y): C 175.393 175.393 175.453 -0.060 RESID 111 (Y): CA 57.736 57.736 57.478 0.258 RESID 111 (Y): CB 39.426 39.426 38.424 1.002 RESID 111 (Y): H 8.255 8.255 7.741 0.514 RESID 114 (T): HA 4.180 4.180 4.361 -0.181 RESID 114 (T): CA 61.295 61.295 61.316 -0.021 RESID 114 (T): CB 68.683 68.683 68.730 -0.047 RESID 115 (D): N 121.026 121.026 125.544 -4.518 RESID 115 (D): C 177.959 177.959 176.543 1.416 RESID 115 (D): CA 53.276 53.276 54.313 -1.037 RESID 115 (D): H 7.746 7.746 8.184 -0.438 RESID 116 (K): N 129.056 129.056 126.225 2.831 RESID 116 (K): HA 3.828 3.828 4.133 -0.305 RESID 116 (K): C 179.118 179.118 177.463 1.655 RESID 116 (K): CA 57.957 57.957 57.547 0.410 RESID 116 (K): CB 31.273 31.273 32.633 -1.360 RESID 116 (K): H 8.873 8.873 8.437 0.436 RESID 117 (H): N 116.887 116.887 119.013 -2.126 RESID 117 (H): HA 4.290 4.290 4.364 -0.074 RESID 117 (H): C 175.622 175.622 176.865 -1.243 RESID 117 (H): CA 57.865 57.865 58.970 -1.105 RESID 117 (H): CB 27.704 27.704 29.999 -2.295 RESID 117 (H): H 8.707 8.707 7.971 0.736 RESID 118 (L): N 113.733 113.733 120.429 -6.696 RESID 118 (L): HA 4.290 4.290 4.205 0.085 RESID 118 (L): C 175.949 175.949 176.067 -0.118 RESID 118 (L): CA 53.982 53.982 56.440 -2.458 RESID 118 (L): CB 41.734 41.734 43.446 -1.712 RESID 118 (L): H 7.332 7.332 8.474 -1.142 RESID 119 (S): N 111.979 111.979 108.779 3.200 RESID 119 (S): HA 4.632 4.632 4.566 0.066 RESID 119 (S): C 173.830 173.830 172.435 1.395 RESID 119 (S): CA 55.581 55.581 56.934 -1.353 RESID 119 (S): CB 62.367 62.367 62.337 0.031 RESID 119 (S): H 7.268 7.268 7.648 -0.380 RESID 120 (P): HA 4.384 4.384 4.833 -0.449 RESID 120 (P): C 177.881 177.881 176.096 1.785 RESID 120 (P): CA 65.292 65.292 63.856 1.436 RESID 120 (P): CB 31.942 31.942 31.843 0.099 RESID 121 (D): N 117.614 117.614 115.537 2.077 RESID 121 (D): HA 4.960 4.960 4.827 0.133 RESID 121 (D): C 174.734 174.734 176.472 -1.738 RESID 121 (D): CA 51.999 51.999 55.451 -3.452 RESID 121 (D): CB 40.327 40.327 40.771 -0.444 RESID 121 (D): H 8.882 8.882 8.322 0.560 RESID 122 (G): N 106.815 106.815 106.018 0.797 RESID 122 (G): C 173.401 173.401 174.152 -0.751 RESID 122 (G): CA 43.814 43.814 45.050 -1.236 RESID 122 (G): H 6.973 6.973 7.579 -0.606 RESID 123 (Q): N 118.319 118.319 116.867 1.452 RESID 123 (Q): HA 3.984 3.984 4.339 -0.355 RESID 123 (Q): C 174.141 174.141 174.988 -0.847 RESID 123 (Q): CA 54.717 54.717 54.752 -0.035 RESID 123 (Q): CB 27.267 27.267 28.017 -0.750 RESID 123 (Q): H 8.224 8.224 8.080 0.144 RESID 124 (Y): N 117.220 117.220 120.671 -3.451 RESID 124 (Y): HA 4.596 4.596 4.347 0.249 RESID 124 (Y): C 173.402 173.402 176.116 -2.714 RESID 124 (Y): CA 54.672 54.672 58.641 -3.969 RESID 124 (Y): CB 38.970 38.970 38.510 0.461 RESID 124 (Y): H 5.954 5.954 7.814 -1.860 RESID 125 (V): N 109.249 109.249 126.589 -17.340 RESID 125 (V): HA 4.572 4.572 3.635 0.937 RESID 125 (V): C 173.254 173.254 174.764 -1.510 RESID 125 (V): CA 57.982 57.982 62.753 -4.771 RESID 125 (V): CB 35.376 35.376 32.139 3.237 RESID 125 (V): H 8.303 8.303 8.338 -0.035 RESID 127 (R): HA 5.178 5.178 4.052 1.126 RESID 127 (R): CA 55.689 55.689 56.681 -0.992 RESID 128 (I): N 127.696 127.696 119.169 8.527 RESID 128 (I): HA 5.088 5.088 4.289 0.799 RESID 128 (I): CA 61.063 61.063 60.566 0.497 RESID 128 (I): CB 39.101 39.101 38.296 0.805 RESID 128 (I): H 9.099 9.099 8.500 0.599 RESID 129 (M): N 122.683 122.683 127.600 -4.917 RESID 129 (M): C 174.006 174.006 173.971 0.035 RESID 129 (M): CA 51.503 51.503 52.342 -0.839 RESID 129 (M): CB 34.764 34.764 37.136 -2.372 RESID 129 (M): H 8.496 8.496 8.577 -0.081 RESID 130 (F): N 118.014 118.014 118.279 -0.265 RESID 130 (F): HA 5.589 5.589 5.578 0.011 RESID 130 (F): C 174.811 174.811 173.872 0.939 RESID 130 (F): CA 56.432 56.432 55.465 0.967 RESID 130 (F): CB 41.941 41.941 41.636 0.305 RESID 130 (F): H 8.573 8.573 7.386 1.187 RESID 131 (V): N 122.847 122.847 119.909 2.938 RESID 131 (V): HA 4.337 4.337 4.490 -0.153 RESID 131 (V): C 174.303 174.303 173.406 0.897 RESID 131 (V): CA 61.405 61.405 61.156 0.249 RESID 131 (V): CB 34.679 34.679 35.826 -1.147 RESID 131 (V): H 9.855 9.855 9.067 0.788 RESID 132 (D): N 128.042 128.042 123.005 5.037 RESID 132 (D): HA 4.883 4.883 5.113 -0.230 RESID 132 (D): C 174.958 174.958 174.178 0.780 RESID 132 (D): CA 53.082 53.082 51.603 1.479 RESID 132 (D): CB 45.484 45.484 44.578 0.906 RESID 132 (D): H 8.399 8.399 8.362 0.037 RESID 133 (P): HA 4.566 4.566 4.381 0.185 RESID 133 (P): C 175.650 175.650 177.270 -1.620 RESID 133 (P): CA 65.207 65.207 65.168 0.039 RESID 133 (P): CB 31.858 31.858 32.290 -0.432 RESID 134 (S): N 111.171 111.171 112.255 -1.084 RESID 134 (S): HA 4.122 4.122 4.395 -0.273 RESID 134 (S): C 175.303 175.303 176.039 -0.736 RESID 134 (S): CA 60.237 60.237 60.311 -0.074 RESID 134 (S): CB 64.471 64.471 63.842 0.630 RESID 134 (S): H 8.154 8.154 8.337 -0.183 RESID 135 (L): N 118.112 118.112 120.146 -2.034 RESID 135 (L): HA 3.683 3.683 4.331 -0.648 RESID 135 (L): C 175.886 175.886 176.025 -0.139 RESID 135 (L): CA 56.548 56.548 55.789 0.759 RESID 135 (L): CB 36.922 36.922 42.560 -5.638 RESID 135 (L): H 9.194 9.194 8.994 0.200 RESID 136 (T): N 116.048 116.048 108.162 7.886 RESID 136 (T): HA 4.191 4.191 4.128 0.063 RESID 136 (T): C 173.771 173.771 173.462 0.309 RESID 136 (T): CA 62.123 62.123 62.115 0.008 RESID 136 (T): CB 70.407 70.407 68.781 1.626 RESID 136 (T): H 7.022 7.022 7.514 -0.492 RESID 137 (V): N 129.098 129.098 120.504 8.594 RESID 137 (V): HA 3.874 3.874 4.384 -0.510 RESID 137 (V): C 177.079 177.079 175.679 1.400 RESID 137 (V): CA 64.163 64.163 61.322 2.841 RESID 137 (V): CB 31.858 31.858 32.991 -1.133 RESID 137 (V): H 9.039 9.039 8.215 0.824 RESID 138 (R): N 128.421 128.421 123.331 5.090 RESID 138 (R): HA 4.724 4.724 4.552 0.172 RESID 138 (R): C 177.315 177.315 175.380 1.935 RESID 138 (R): CA 50.845 50.845 54.589 -3.744 RESID 138 (R): CB 25.210 25.210 31.122 -5.912 RESID 138 (R): H 9.355 9.355 8.704 0.651 RESID 139 (A): N 130.638 130.638 127.131 3.507 RESID 139 (A): HA 4.128 4.128 4.388 -0.260 RESID 139 (A): C 170.819 170.819 176.770 -5.951 RESID 139 (A): CA 53.517 53.517 52.191 1.326 RESID 139 (A): CB 18.047 18.047 20.009 -1.962 RESID 139 (A): H 8.340 8.340 8.515 -0.175 RESID 140 (D): N 113.599 113.599 121.702 -8.103 RESID 140 (D): HA 4.356 4.356 4.612 -0.256 RESID 140 (D): C 175.173 175.173 174.889 0.284 RESID 140 (D): CA 54.097 54.097 53.658 0.439 RESID 140 (D): CB 39.219 39.219 41.497 -2.278 RESID 140 (D): H 9.653 9.653 8.308 1.345 RESID 141 (I): N 122.867 122.867 119.045 3.822 RESID 141 (I): HA 4.332 4.332 3.878 0.454 RESID 141 (I): C 174.778 174.778 174.950 -0.172 RESID 141 (I): CA 62.464 62.464 62.301 0.163 RESID 141 (I): CB 36.210 36.210 38.004 -1.794 RESID 141 (I): H 7.541 7.541 8.485 -0.944 RESID 142 (T): N 117.525 117.525 119.113 -1.588 RESID 142 (T): HA 4.721 4.721 4.560 0.161 RESID 142 (T): C 175.898 175.898 174.468 1.430 RESID 142 (T): CA 59.199 59.199 60.606 -1.407 RESID 142 (T): CB 71.817 71.817 70.710 1.107 RESID 142 (T): H 7.816 7.816 8.210 -0.394 RESID 143 (G): N 109.853 109.853 108.597 1.256 RESID 143 (G): C 174.389 174.389 173.563 0.826 RESID 143 (G): CA 44.291 44.291 44.454 -0.163 RESID 143 (G): H 8.891 8.891 8.041 0.850 RESID 144 (R): N 116.076 116.076 119.641 -3.565 RESID 144 (R): HA 4.006 4.006 4.118 -0.112 RESID 144 (R): C 176.521 176.521 176.263 0.258 RESID 144 (R): CA 55.989 55.989 57.153 -1.164 RESID 144 (R): CB 30.851 30.851 30.625 0.226 RESID 144 (R): H 8.108 8.108 8.595 -0.487 RESID 145 (Y): N 123.010 123.010 117.583 5.427 RESID 145 (Y): HA 4.506 4.506 4.654 -0.148 RESID 145 (Y): C 178.395 178.395 174.876 3.519 RESID 145 (Y): CA 57.217 57.217 57.012 0.205 RESID 145 (Y): CB 37.232 37.232 40.485 -3.253 RESID 145 (Y): H 8.825 8.825 7.894 0.931 RESID 146 (S): N 120.152 120.152 115.178 4.974 RESID 146 (S): HA 3.948 3.948 4.533 -0.585 RESID 146 (S): C 174.939 174.939 174.808 0.131 RESID 146 (S): CA 60.850 60.850 58.687 2.163 RESID 146 (S): CB 62.776 62.776 63.563 -0.787 RESID 146 (S): H 8.616 8.616 8.725 -0.109 RESID 147 (N): N 116.146 116.146 118.743 -2.597 RESID 147 (N): HA 4.558 4.558 4.664 -0.106 RESID 147 (N): C 173.693 173.693 175.697 -2.004 RESID 147 (N): CA 53.209 53.209 53.810 -0.601 RESID 147 (N): CB 37.534 37.534 38.327 -0.793 RESID 147 (N): H 8.374 8.374 8.203 0.171 RESID 148 (R): N 121.673 121.673 120.971 0.702 RESID 148 (R): HA 4.226 4.226 4.506 -0.280 RESID 148 (R): C 176.358 176.358 174.960 1.398 RESID 148 (R): CA 55.251 55.251 55.188 0.063 RESID 148 (R): CB 30.973 30.973 29.499 1.474 RESID 148 (R): H 6.782 6.782 8.315 -1.533 RESID 149 (L): N 125.966 125.966 122.258 3.708 RESID 149 (L): HA 3.776 3.776 4.414 -0.638 RESID 149 (L): C 175.787 175.787 175.084 0.703 RESID 149 (L): CA 57.640 57.640 54.561 3.079 RESID 149 (L): CB 43.153 43.153 44.086 -0.933 RESID 149 (L): H 9.976 9.976 8.009 1.967 RESID 150 (Y): N 115.137 115.137 111.439 3.698 RESID 150 (Y): HA 4.947 4.947 4.847 0.100 RESID 150 (Y): C 174.449 174.449 173.649 0.800 RESID 150 (Y): CA 55.986 55.986 56.107 -0.121 RESID 150 (Y): CB 38.660 38.660 39.315 -0.655 RESID 150 (Y): H 8.272 8.272 7.195 1.077 RESID 151 (A): N 121.349 121.349 127.986 -6.637 RESID 151 (A): HA 5.086 5.086 4.633 0.453 RESID 151 (A): C 177.541 177.541 175.340 2.201 RESID 151 (A): CA 51.614 51.614 50.749 0.865 RESID 151 (A): CB 21.262 21.262 21.322 -0.060 RESID 151 (A): H 7.515 7.515 7.972 -0.457 RESID 152 (Y): N 115.287 115.287 114.921 0.366 RESID 152 (Y): HA 4.693 4.693 4.689 0.004 RESID 152 (Y): C 173.749 173.749 175.172 -1.423 RESID 152 (Y): CA 58.142 58.142 57.387 0.755 RESID 152 (Y): CB 42.827 42.827 38.595 4.232 RESID 152 (Y): H 6.916 6.916 7.857 -0.941 RESID 153 (E): N 122.624 122.624 121.825 0.799 RESID 153 (E): HA 4.951 4.951 4.430 0.521 RESID 153 (E): C 175.895 175.895 175.830 0.065 RESID 153 (E): CA 54.029 54.029 54.984 -0.955 RESID 153 (E): CB 29.513 29.513 29.142 0.371 RESID 153 (E): H 9.508 9.508 7.750 1.758 RESID 154 (P): HA 4.119 4.119 4.278 -0.159 RESID 154 (P): C 176.457 176.457 176.956 -0.499 RESID 154 (P): CA 66.240 66.240 64.973 1.267 RESID 154 (P): CB 31.682 31.682 31.537 0.145 RESID 155 (A): N 114.721 114.721 117.629 -2.908 RESID 155 (A): HA 4.372 4.372 4.262 0.110 RESID 155 (A): C 178.528 178.528 178.603 -0.075 RESID 155 (A): CA 53.148 53.148 53.908 -0.760 RESID 155 (A): CB 18.782 18.782 18.954 -0.172 RESID 155 (A): H 7.697 7.697 7.881 -0.184 RESID 156 (D): N 117.502 117.502 117.955 -0.453 RESID 156 (D): HA 5.154 5.154 4.901 0.253 RESID 156 (D): C 176.756 176.756 176.825 -0.069 RESID 156 (D): CA 54.742 54.742 54.117 0.625 RESID 156 (D): CB 42.326 42.326 40.934 1.392 RESID 156 (D): H 8.493 8.493 7.924 0.569 RESID 157 (T): N 111.372 111.372 111.215 0.157 RESID 157 (T): HA 3.738 3.738 4.212 -0.474 RESID 157 (T): C 176.023 176.023 175.723 0.300 RESID 157 (T): CA 66.673 66.673 64.659 2.014 RESID 157 (T): CB 67.967 67.967 69.061 -1.094 RESID 157 (T): H 7.428 7.428 7.645 -0.217 RESID 158 (A): N 123.853 123.853 124.248 -0.395 RESID 158 (A): HA 4.133 4.133 4.193 -0.060 RESID 158 (A): C 179.987 179.987 179.242 0.745 RESID 158 (A): CA 55.545 55.545 54.767 0.778 RESID 158 (A): CB 17.458 17.458 18.274 -0.816 RESID 158 (A): H 8.663 8.663 8.250 0.413 RESID 159 (L): N 121.199 121.199 118.536 2.663 RESID 159 (L): HA 4.229 4.229 4.025 0.204 RESID 159 (L): C 178.342 178.342 178.905 -0.563 RESID 159 (L): CA 57.329 57.329 57.166 0.162 RESID 159 (L): CB 41.956 41.956 41.678 0.278 RESID 159 (L): H 7.444 7.444 7.540 -0.096 RESID 160 (L): N 119.836 119.836 119.877 -0.041 RESID 160 (L): HA 3.963 3.963 4.003 -0.040 RESID 160 (L): C 178.168 178.168 179.429 -1.261 RESID 160 (L): CA 58.475 58.475 57.793 0.682 RESID 160 (L): CB 40.915 40.915 41.231 -0.316 RESID 160 (L): H 8.430 8.430 7.411 1.019 RESID 161 (L): N 120.046 120.046 119.859 0.187 RESID 161 (L): HA 4.000 4.000 3.957 0.043 RESID 161 (L): C 178.848 178.848 178.129 0.719 RESID 161 (L): CA 58.524 58.524 58.549 -0.025 RESID 161 (L): CB 42.005 42.005 41.526 0.479 RESID 161 (L): H 8.127 8.127 7.783 0.344 RESID 162 (D): N 119.057 119.057 117.669 1.388 RESID 162 (D): HA 4.267 4.267 4.402 -0.135 RESID 162 (D): C 179.299 179.299 178.466 0.833 RESID 162 (D): CA 57.699 57.699 57.296 0.403 RESID 162 (D): CB 40.564 40.564 40.736 -0.172 RESID 162 (D): H 7.872 7.872 7.605 0.267 RESID 163 (N): N 122.268 122.268 118.546 3.722 RESID 163 (N): HA 4.423 4.423 4.403 0.020 RESID 163 (N): C 177.256 177.256 177.492 -0.236 RESID 163 (N): CA 54.502 54.502 56.729 -2.227 RESID 163 (N): CB 36.821 36.821 38.694 -1.873 RESID 163 (N): H 8.711 8.711 8.297 0.414 RESID 164 (M): N 122.448 122.448 118.629 3.819 RESID 164 (M): HA 3.583 3.583 4.013 -0.430 RESID 164 (M): C 178.272 178.272 177.896 0.376 RESID 164 (M): CA 59.617 59.617 59.343 0.274 RESID 164 (M): CB 34.481 34.481 32.535 1.946 RESID 164 (M): H 8.704 8.704 8.615 0.089 RESID 165 (K): N 117.243 117.243 120.415 -3.172 RESID 165 (K): HA 3.869 3.869 3.902 -0.033 RESID 165 (K): C 180.050 180.050 178.428 1.622 RESID 165 (K): CA 60.517 60.517 59.407 1.110 RESID 165 (K): CB 31.836 31.836 32.326 -0.490 RESID 165 (K): H 7.767 7.767 7.719 0.048 RESID 166 (K): N 120.486 120.486 117.782 2.704 RESID 166 (K): HA 3.853 3.853 4.031 -0.178 RESID 166 (K): C 179.232 179.232 178.688 0.544 RESID 166 (K): CA 60.171 60.171 58.137 2.034 RESID 166 (K): CB 32.783 32.783 32.171 0.612 RESID 166 (K): H 7.914 7.914 7.962 -0.048 RESID 167 (A): N 122.426 122.426 121.439 0.987 RESID 167 (A): HA 3.625 3.625 3.810 -0.185 RESID 167 (A): C 177.616 177.616 179.485 -1.869 RESID 167 (A): CA 54.246 54.246 53.983 0.263 RESID 167 (A): CB 18.261 18.261 18.232 0.029 RESID 167 (A): H 7.801 7.801 7.620 0.181 RESID 168 (L): N 113.735 113.735 117.247 -3.512 RESID 168 (L): HA 3.747 3.747 4.449 -0.702 RESID 168 (L): C 177.322 177.322 175.871 1.451 RESID 168 (L): CA 55.892 55.892 56.091 -0.199 RESID 168 (L): CB 42.159 42.159 42.377 -0.218 RESID 168 (L): H 7.010 7.010 7.386 -0.376 RESID 169 (K): N 123.034 123.034 117.893 5.141 RESID 169 (K): HA 4.331 4.331 4.380 -0.049 RESID 169 (K): C 174.307 174.307 174.792 -0.485 RESID 169 (K): CA 55.382 55.382 55.629 -0.247 RESID 169 (K): CB 29.718 29.718 32.446 -2.728 RESID 169 (K): H 7.202 7.202 7.140 0.062 RESID 170 (L): N 120.490 120.490 121.832 -1.342 RESID 170 (L): HA 3.980 3.980 4.616 -0.636 RESID 170 (L): C 178.427 178.427 174.762 3.665 RESID 170 (L): CA 54.884 54.884 53.915 0.969 RESID 170 (L): CB 40.903 40.903 39.573 1.330 RESID 170 (L): H 7.334 7.334 8.072 -0.738 RESID 171 (L): N 120.084 120.084 121.440 -1.356 RESID 171 (L): HA 4.040 4.040 4.477 -0.437 RESID 171 (L): C 178.231 178.231 176.628 1.603 RESID 171 (L): CA 55.750 55.750 54.691 1.059 RESID 171 (L): CB 41.734 41.734 43.740 -2.006 RESID 171 (L): H 8.614 8.614 7.851 0.763 RESID 172 (K): N 121.059 121.059 122.831 -1.772 RESID 172 (K): HA 4.333 4.333 4.214 0.119 RESID 172 (K): C 174.388 174.388 176.578 -2.190 RESID 172 (K): CA 55.903 55.903 56.231 -0.328 RESID 172 (K): CB 32.681 32.681 32.524 0.157 RESID 172 (K): H 8.468 8.468 8.104 0.364 RESID 173 (T): N 116.267 116.267 122.927 -6.660 RESID 173 (T): HA 4.261 4.261 4.509 -0.248 RESID 173 (T): C 174.267 174.267 174.822 -0.555 RESID 173 (T): CA 61.867 61.867 63.859 -1.992 RESID 173 (T): CB 69.848 69.848 68.912 0.936 RESID 173 (T): H 8.095 8.095 8.574 -0.479 RESID 174 (E): N 123.648 123.648 127.237 -3.589 RESID 174 (E): HA 4.288 4.288 4.487 -0.199 RESID 174 (E): C 175.178 175.178 175.675 -0.497 RESID 174 (E): CA 56.205 56.205 56.059 0.146 RESID 174 (E): CB 30.353 30.353 30.103 0.250 RESID 174 (E): H 8.293 8.293 9.778 -1.485 N HA C CA CB H RESID 53 (I): ----- ----- ----- ----- -3.621 ----- RESID 58 (Y): ----- 0.232 -0.582 -2.277 -0.302 ----- RESID 59 (E): -0.639 ----- ----- 1.682 -0.691 0.388 RESID 60 (A): -0.606 ----- ----- 0.195 0.263 0.064 RESID 61 (A): 0.775 -0.081 ----- 0.104 0.776 0.177 RESID 62 (L): 0.911 -0.095 -7.311 -0.177 0.627 0.657 RESID 63 (Y): -0.850 -0.007 1.124 -0.249 0.218 -0.132 RESID 64 (K): 1.331 -0.380 -2.466 1.141 0.716 0.319 RESID 65 (S): 2.752 -0.101 0.691 -0.445 0.977 0.180 RESID 66 (K): -4.512 0.252 1.792 0.134 0.020 0.097 RESID 67 (T): 0.285 -0.455 0.538 0.868 0.501 0.178 RESID 68 (S): -0.806 -0.145 1.088 0.677 0.782 0.737 RESID 69 (N): -5.899 -0.128 -0.962 0.087 2.382 -0.080 RESID 70 (K): -2.386 0.005 ----- 1.356 0.935 0.310 RESID 71 (P): ----- 0.084 -4.112 -0.823 -0.420 ----- RESID 72 (L): -1.049 0.627 -2.003 -1.667 0.943 0.836 RESID 73 (M): 6.531 ----- -3.116 0.051 1.085 0.082 RESID 74 (I): -2.383 0.371 1.235 -0.905 1.449 -0.260 RESID 75 (I): -3.741 -0.913 0.157 0.689 1.918 0.380 RESID 76 (H): 1.185 ----- ----- 1.470 -3.227 1.108 RESID 77 (H): ----- -0.180 -3.023 -0.433 1.052 ----- RESID 78 (L): -6.427 0.047 2.997 -0.190 -0.070 -1.809 RESID 79 (D): 2.653 -0.207 0.659 1.387 -0.626 0.338 RESID 80 (E): -4.629 0.044 -1.293 -1.659 -1.155 0.805 RESID 81 (C): 9.834 0.251 2.157 1.605 3.328 -0.552 RESID 82 (P): ----- 0.297 ----- 0.882 0.454 ----- RESID 83 (H): 1.131 0.159 1.548 2.246 -0.825 0.927 RESID 84 (S): 10.091 0.134 -0.277 2.569 2.860 2.841 RESID 85 (Q): -2.353 -0.422 0.468 -0.261 -0.402 0.069 RESID 86 (A): -1.206 0.046 1.084 -0.028 0.350 -0.499 RESID 87 (L): 0.096 0.171 ----- 0.757 0.436 0.430 RESID 88 (K): 0.261 ----- ----- ----- ----- -0.219 RESID 89 (K): -4.437 -0.259 -0.302 0.366 0.721 -1.239 RESID 90 (V): -6.938 0.274 0.095 -1.075 0.206 -0.224 RESID 91 (F): 4.990 -0.325 -1.146 1.903 4.501 0.959 RESID 92 (A): 1.120 -0.131 2.837 0.938 -0.063 0.691 RESID 93 (E): -5.565 -0.133 -0.461 -1.294 -0.039 -0.780 RESID 94 (N): 3.130 -0.314 -1.699 1.893 -1.579 -0.351 RESID 95 (K): 2.428 -0.103 0.995 -0.665 0.368 -0.237 RESID 96 (E): -1.132 -0.143 0.522 1.271 0.290 -0.194 RESID 97 (I): 1.275 -0.536 -0.741 0.918 -0.660 -0.503 RESID 98 (Q): -4.516 -0.437 -0.087 -0.962 0.121 0.004 RESID 99 (K): -3.459 0.018 0.757 -0.583 0.164 -0.641 RESID 100 (L): 3.574 -0.034 0.171 -0.133 0.816 0.570 RESID 101 (A): -0.786 -0.288 -2.343 0.517 -0.792 1.042 RESID 102 (E): -5.951 0.020 0.220 -0.553 0.262 -1.458 RESID 103 (Q): -0.872 -0.290 -2.502 0.253 -0.831 0.415 RESID 104 (F): -0.497 0.010 2.410 0.568 -1.438 -0.003 RESID 105 (V): 1.606 -0.961 -1.976 0.792 -0.690 0.360 RESID 106 (L): 2.390 0.225 ----- -0.025 0.134 0.242 RESID 107 (L): -1.107 ----- ----- ----- ----- -0.101 RESID 108 (N): 2.817 ----- ----- -1.034 4.353 1.169 RESID 109 (L): 0.246 ----- ----- ----- ----- 0.951 RESID 110 (V): ----- 0.617 ----- -4.391 ----- ----- RESID 111 (Y): 1.106 -0.265 -0.060 0.258 1.002 0.514 RESID 114 (T): ----- -0.181 ----- -0.021 -0.047 ----- RESID 115 (D): -4.518 ----- 1.416 -1.037 ----- -0.438 RESID 116 (K): 2.831 -0.305 1.655 0.410 -1.360 0.436 RESID 117 (H): -2.126 -0.074 -1.243 -1.105 -2.295 0.736 RESID 118 (L): -6.696 0.085 -0.118 -2.458 -1.712 -1.142 RESID 119 (S): 3.200 0.066 1.395 -1.353 0.031 -0.380 RESID 120 (P): ----- -0.449 1.785 1.436 0.099 ----- RESID 121 (D): 2.077 0.133 -1.738 -3.452 -0.444 0.560 RESID 122 (G): 0.797 ----- -0.751 -1.236 ----- -0.606 RESID 123 (Q): 1.452 -0.355 -0.847 -0.035 -0.750 0.144 RESID 124 (Y): -3.451 0.249 -2.714 -3.969 0.461 -1.860 RESID 125 (V): -17.340 0.937 -1.510 -4.771 3.237 -0.035 RESID 127 (R): ----- 1.126 ----- -0.992 ----- ----- RESID 128 (I): 8.527 0.799 ----- 0.497 0.805 0.599 RESID 129 (M): -4.917 ----- 0.035 -0.839 -2.372 -0.081 RESID 130 (F): -0.265 0.011 0.939 0.967 0.305 1.187 RESID 131 (V): 2.938 -0.153 0.897 0.249 -1.147 0.788 RESID 132 (D): 5.037 -0.230 0.780 1.479 0.906 0.037 RESID 133 (P): ----- 0.185 -1.620 0.039 -0.432 ----- RESID 134 (S): -1.084 -0.273 -0.736 -0.074 0.630 -0.183 RESID 135 (L): -2.034 -0.648 -0.139 0.759 -5.638 0.200 RESID 136 (T): 7.886 0.063 0.309 0.008 1.626 -0.492 RESID 137 (V): 8.594 -0.510 1.400 2.841 -1.133 0.824 RESID 138 (R): 5.090 0.172 1.935 -3.744 -5.912 0.651 RESID 139 (A): 3.507 -0.260 -5.951 1.326 -1.962 -0.175 RESID 140 (D): -8.103 -0.256 0.284 0.439 -2.278 1.345 RESID 141 (I): 3.822 0.454 -0.172 0.163 -1.794 -0.944 RESID 142 (T): -1.588 0.161 1.430 -1.407 1.107 -0.394 RESID 143 (G): 1.256 ----- 0.826 -0.163 ----- 0.850 RESID 144 (R): -3.565 -0.112 0.258 -1.164 0.226 -0.487 RESID 145 (Y): 5.427 -0.148 3.519 0.205 -3.253 0.931 RESID 146 (S): 4.974 -0.585 0.131 2.163 -0.787 -0.109 RESID 147 (N): -2.597 -0.106 -2.004 -0.601 -0.793 0.171 RESID 148 (R): 0.702 -0.280 1.398 0.063 1.474 -1.533 RESID 149 (L): 3.708 -0.638 0.703 3.079 -0.933 1.967 RESID 150 (Y): 3.698 0.100 0.800 -0.121 -0.655 1.077 RESID 151 (A): -6.637 0.453 2.201 0.865 -0.060 -0.457 RESID 152 (Y): 0.366 0.004 -1.423 0.755 4.232 -0.941 RESID 153 (E): 0.799 0.521 0.065 -0.955 0.371 1.758 RESID 154 (P): ----- -0.159 -0.499 1.267 0.145 ----- RESID 155 (A): -2.908 0.110 -0.075 -0.760 -0.172 -0.184 RESID 156 (D): -0.453 0.253 -0.069 0.625 1.392 0.569 RESID 157 (T): 0.157 -0.474 0.300 2.014 -1.094 -0.217 RESID 158 (A): -0.395 -0.060 0.745 0.778 -0.816 0.413 RESID 159 (L): 2.663 0.204 -0.563 0.162 0.278 -0.096 RESID 160 (L): -0.041 -0.040 -1.261 0.682 -0.316 1.019 RESID 161 (L): 0.187 0.043 0.719 -0.025 0.479 0.344 RESID 162 (D): 1.388 -0.135 0.833 0.403 -0.172 0.267 RESID 163 (N): 3.722 0.020 -0.236 -2.227 -1.873 0.414 RESID 164 (M): 3.819 -0.430 0.376 0.274 1.946 0.089 RESID 165 (K): -3.172 -0.033 1.622 1.110 -0.490 0.048 RESID 166 (K): 2.704 -0.178 0.544 2.034 0.612 -0.048 RESID 167 (A): 0.987 -0.185 -1.869 0.263 0.029 0.181 RESID 168 (L): -3.512 -0.702 1.451 -0.199 -0.218 -0.376 RESID 169 (K): 5.141 -0.049 -0.485 -0.247 -2.728 0.062 RESID 170 (L): -1.342 -0.636 3.665 0.969 1.330 -0.738 RESID 171 (L): -1.356 -0.437 1.603 1.059 -2.006 0.763 RESID 172 (K): -1.772 0.119 -2.190 -0.328 0.157 0.364 RESID 173 (T): -6.660 -0.248 -0.555 -1.992 0.936 -0.479 RESID 174 (E): -3.589 -0.199 -0.497 0.146 0.250 -1.485 DATA CS_STAT_INFO N RMS: 4.115 ppm Count: 105 Average Difference: 0.041 +/- 4.135 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 107 Average Difference: 0.072 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.751 ppm Count: 98 Average Difference: 0.063 +/- 1.758 ppm DATA CS_STAT_INFO CA RMS: 1.399 ppm Count: 112 Average Difference: -0.002 +/- 1.406 ppm DATA CS_STAT_INFO CB RMS: 1.635 ppm Count: 108 Average Difference: 0.044 +/- 1.642 ppm DATA CS_STAT_INFO HN RMS: 0.766 ppm Count: 105 Average Difference: -0.119 +/- 0.761 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 52 (L): N 120.529 120.529 122.568 -2.039 RESID 52 (L): HA 4.317 4.317 4.581 -0.264 RESID 52 (L): CA 53.456 53.456 54.182 -0.726 RESID 52 (L): CB 42.494 42.494 42.107 0.387 RESID 52 (L): H 7.103 7.103 8.039 -0.936 RESID 53 (I): CB 36.458 36.458 37.050 -0.592 RESID 58 (Y): HA 4.359 4.359 3.923 0.436 RESID 58 (Y): C 176.387 176.387 177.077 -0.690 RESID 58 (Y): CA 59.597 59.597 62.562 -2.965 RESID 58 (Y): CB 38.572 38.572 37.882 0.690 RESID 59 (E): N 117.335 117.335 117.975 -0.640 RESID 59 (E): CA 60.871 60.871 59.816 1.055 RESID 59 (E): CB 28.494 28.494 28.554 -0.060 RESID 59 (E): H 9.191 9.191 8.951 0.240 RESID 60 (A): N 120.861 120.861 121.359 -0.498 RESID 60 (A): CA 54.555 54.555 54.626 -0.071 RESID 60 (A): CB 18.528 18.528 18.257 0.271 RESID 60 (A): H 7.688 7.688 7.633 0.055 RESID 61 (A): N 123.402 123.402 121.672 1.730 RESID 61 (A): HA 3.900 3.900 3.990 -0.090 RESID 61 (A): CA 55.346 55.346 54.870 0.476 RESID 61 (A): CB 19.104 19.104 18.390 0.714 RESID 61 (A): H 8.225 8.225 7.498 0.727 RESID 62 (L): N 118.742 118.742 117.858 0.884 RESID 62 (L): HA 3.700 3.700 3.851 -0.151 RESID 62 (L): C 171.911 171.911 179.535 -7.624 RESID 62 (L): CA 57.654 57.654 57.449 0.205 RESID 62 (L): CB 41.905 41.905 41.288 0.617 RESID 62 (L): H 8.336 8.336 7.498 0.838 RESID 63 (Y): N 117.594 117.594 117.096 0.498 RESID 63 (Y): HA 4.007 4.007 4.065 -0.058 RESID 63 (Y): C 179.075 179.075 177.914 1.161 RESID 63 (Y): CA 61.769 61.769 62.215 -0.446 RESID 63 (Y): CB 38.071 38.071 37.474 0.597 RESID 63 (Y): H 7.279 7.279 7.464 -0.185 RESID 64 (K): N 121.077 121.077 120.225 0.852 RESID 64 (K): HA 3.663 3.663 4.476 -0.813 RESID 64 (K): C 176.394 176.394 179.046 -2.652 RESID 64 (K): CA 59.230 59.230 57.935 1.295 RESID 64 (K): CB 32.573 32.573 32.434 0.140 RESID 64 (K): H 8.472 8.472 7.914 0.558 RESID 65 (S): N 117.933 117.933 116.420 1.513 RESID 65 (S): HA 4.160 4.160 4.214 -0.054 RESID 65 (S): C 176.518 176.518 176.559 -0.041 RESID 65 (S): CA 61.706 61.706 62.079 -0.373 RESID 65 (S): CB 64.022 64.022 63.050 0.972 RESID 65 (S): H 8.500 8.500 8.512 -0.012 RESID 66 (K): N 117.248 117.248 121.527 -4.279 RESID 66 (K): HA 4.301 4.301 4.049 0.252 RESID 66 (K): C 179.721 179.721 177.977 1.744 RESID 66 (K): CA 59.165 59.165 58.914 0.251 RESID 66 (K): CB 32.372 32.372 32.504 -0.132 RESID 66 (K): H 8.020 8.020 8.344 -0.324 RESID 67 (T): N 109.772 109.772 110.978 -1.206 RESID 67 (T): HA 3.883 3.883 4.346 -0.463 RESID 67 (T): C 176.237 176.237 176.127 0.110 RESID 67 (T): CA 64.813 64.813 64.541 0.272 RESID 67 (T): CB 69.445 69.445 69.009 0.436 RESID 67 (T): H 7.844 7.844 7.509 0.335 RESID 68 (S): N 115.610 115.610 116.664 -1.054 RESID 68 (S): HA 4.369 4.369 4.467 -0.098 RESID 68 (S): C 174.628 174.628 174.615 0.013 RESID 68 (S): CA 59.242 59.242 58.863 0.379 RESID 68 (S): CB 65.166 65.166 63.981 1.185 RESID 68 (S): H 8.047 8.047 7.892 0.155 RESID 69 (N): N 110.215 110.215 117.512 -7.297 RESID 69 (N): HA 4.181 4.181 4.548 -0.367 RESID 69 (N): C 173.253 173.253 174.137 -0.884 RESID 69 (N): CA 54.302 54.302 54.595 -0.293 RESID 69 (N): CB 38.506 38.506 36.265 2.241 RESID 69 (N): H 8.061 8.061 8.263 -0.202 RESID 70 (K): N 117.312 117.312 120.270 -2.958 RESID 70 (K): HA 4.676 4.676 4.838 -0.162 RESID 70 (K): CA 53.385 53.385 53.275 0.110 RESID 70 (K): CB 34.049 34.049 33.533 0.516 RESID 70 (K): H 7.589 7.589 7.799 -0.210 RESID 71 (P): HA 4.371 4.371 4.461 -0.090 RESID 71 (P): C 172.189 172.189 175.777 -3.588 RESID 71 (P): CA 62.356 62.356 62.687 -0.331 RESID 71 (P): CB 31.785 31.785 32.575 -0.791 RESID 72 (L): N 122.894 122.894 125.327 -2.433 RESID 72 (L): HA 5.392 5.392 4.697 0.695 RESID 72 (L): C 174.422 174.422 176.056 -1.634 RESID 72 (L): CA 52.656 52.656 54.026 -1.370 RESID 72 (L): CB 45.220 45.220 43.094 2.126 RESID 72 (L): H 8.936 8.936 8.179 0.757 RESID 73 (M): N 128.922 128.922 125.068 3.854 RESID 73 (M): C 172.488 172.488 174.662 -2.174 RESID 73 (M): CA 54.806 54.806 53.512 1.294 RESID 73 (M): CB 35.127 35.127 33.262 1.865 RESID 73 (M): H 8.965 8.965 8.234 0.731 RESID 74 (I): N 124.016 124.016 128.969 -4.953 RESID 74 (I): HA 4.819 4.819 4.360 0.459 RESID 74 (I): C 175.018 175.018 174.897 0.121 RESID 74 (I): CA 59.688 59.688 59.715 -0.027 RESID 74 (I): CB 40.407 40.407 37.479 2.928 RESID 74 (I): H 8.727 8.727 9.206 -0.479 RESID 75 (I): N 126.837 126.837 129.340 -2.503 RESID 75 (I): HA 4.038 4.038 4.824 -0.786 RESID 75 (I): C 175.282 175.282 174.864 0.418 RESID 75 (I): CA 60.408 60.408 59.386 1.022 RESID 75 (I): CB 40.028 40.028 38.376 1.652 RESID 75 (I): H 8.587 8.587 8.567 0.020 RESID 76 (H): N 128.633 128.633 129.263 -0.630 RESID 76 (H): CA 56.453 56.453 53.613 2.840 RESID 76 (H): CB 29.368 29.368 32.700 -3.332 RESID 76 (H): H 9.145 9.145 8.145 1.000 RESID 77 (H): HA 4.822 4.822 4.847 -0.025 RESID 77 (H): C 170.942 170.942 172.320 -1.378 RESID 77 (H): CA 54.441 54.441 54.743 -0.302 RESID 77 (H): CB 34.768 34.768 33.035 1.733 RESID 78 (L): N 114.526 114.526 118.062 -3.536 RESID 78 (L): HA 4.540 4.540 4.680 -0.140 RESID 78 (L): C 177.855 177.855 177.380 0.475 RESID 78 (L): CA 54.020 54.020 53.536 0.484 RESID 78 (L): CB 46.643 46.643 45.533 1.110 RESID 78 (L): H 7.077 7.077 7.758 -0.681 RESID 79 (D): N 123.675 123.675 119.217 4.458 RESID 79 (D): HA 4.452 4.452 4.702 -0.250 RESID 79 (D): C 177.872 177.872 176.899 0.973 RESID 79 (D): CA 57.458 57.458 56.096 1.362 RESID 79 (D): CB 40.739 40.739 41.534 -0.795 RESID 79 (D): H 8.783 8.783 8.691 0.092 RESID 80 (E): N 115.578 115.578 119.455 -3.877 RESID 80 (E): HA 4.156 4.156 4.308 -0.152 RESID 80 (E): C 175.108 175.108 175.525 -0.417 RESID 80 (E): CA 56.661 56.661 56.404 0.257 RESID 80 (E): CB 28.604 28.604 29.152 -0.548 RESID 80 (E): H 9.146 9.146 8.692 0.454 RESID 81 (C): N 125.642 125.642 116.258 9.384 RESID 81 (C): HA 4.814 4.814 4.832 -0.018 RESID 81 (C): C 175.453 175.453 172.515 2.938 RESID 81 (C): CA 56.298 56.298 54.428 1.870 RESID 81 (C): CB 30.378 30.378 29.419 0.959 RESID 81 (C): H 7.146 7.146 7.510 -0.364 RESID 82 (P): HA 4.311 4.311 4.129 0.182 RESID 82 (P): CA 64.536 64.536 63.060 1.476 RESID 82 (P): CB 32.069 32.069 31.678 0.391 RESID 83 (H): N 124.416 124.416 123.135 1.281 RESID 83 (H): HA 4.511 4.511 4.311 0.200 RESID 83 (H): C 178.820 178.820 177.124 1.696 RESID 83 (H): CA 59.042 59.042 56.422 2.620 RESID 83 (H): CB 28.921 28.921 30.204 -1.283 RESID 83 (H): H 8.936 8.936 8.357 0.579 RESID 84 (S): N 129.973 129.973 119.694 10.279 RESID 84 (S): HA 4.152 4.152 4.078 0.074 RESID 84 (S): C 175.397 175.397 175.490 -0.093 RESID 84 (S): CA 63.873 63.873 61.955 1.918 RESID 84 (S): CB 65.516 65.516 62.864 2.652 RESID 84 (S): H 11.408 11.408 8.976 2.432 RESID 85 (Q): N 118.214 118.214 120.064 -1.850 RESID 85 (Q): HA 3.701 3.701 4.074 -0.373 RESID 85 (Q): C 178.213 178.213 177.738 0.475 RESID 85 (Q): CA 58.201 58.201 58.221 -0.020 RESID 85 (Q): CB 27.294 27.294 27.927 -0.633 RESID 85 (Q): H 8.192 8.192 7.982 0.210 RESID 86 (A): N 121.790 121.790 122.758 -0.968 RESID 86 (A): HA 4.099 4.099 4.144 -0.045 RESID 86 (A): C 180.512 180.512 179.530 0.982 RESID 86 (A): CA 54.742 54.742 54.781 -0.039 RESID 86 (A): CB 18.559 18.559 18.259 0.300 RESID 86 (A): H 7.748 7.748 8.266 -0.518 RESID 87 (L): N 118.528 118.528 119.611 -1.083 RESID 87 (L): HA 4.076 4.076 4.377 -0.301 RESID 87 (L): CA 57.266 57.266 56.773 0.493 RESID 87 (L): CB 41.947 41.947 42.086 -0.139 RESID 87 (L): H 7.918 7.918 7.592 0.326 RESID 88 (K): N 120.398 120.398 120.114 0.284 RESID 88 (K): H 7.932 7.932 8.313 -0.381 RESID 89 (K): N 115.219 115.219 118.803 -3.584 RESID 89 (K): HA 3.790 3.790 4.141 -0.351 RESID 89 (K): C 178.614 178.614 179.083 -0.469 RESID 89 (K): CA 59.308 59.308 59.298 0.010 RESID 89 (K): CB 32.530 32.530 32.501 0.029 RESID 89 (K): H 6.889 6.889 7.683 -0.794 RESID 90 (V): N 110.991 110.991 120.166 -9.175 RESID 90 (V): HA 4.049 4.049 3.881 0.168 RESID 90 (V): C 178.054 178.054 178.147 -0.093 RESID 90 (V): CA 64.467 64.467 66.043 -1.576 RESID 90 (V): CB 31.625 31.625 31.630 -0.005 RESID 90 (V): H 6.748 6.748 7.449 -0.701 RESID 91 (F): N 124.010 124.010 117.591 6.419 RESID 91 (F): HA 3.829 3.829 4.102 -0.273 RESID 91 (F): C 177.496 177.496 177.220 0.276 RESID 91 (F): CA 61.854 61.854 61.734 0.120 RESID 91 (F): CB 41.828 41.828 38.470 3.358 RESID 91 (F): H 8.722 8.722 8.575 0.147 RESID 92 (A): N 118.444 118.444 119.728 -1.284 RESID 92 (A): HA 4.185 4.185 4.213 -0.028 RESID 92 (A): C 180.660 180.660 178.460 2.200 RESID 92 (A): CA 54.288 54.288 54.059 0.229 RESID 92 (A): CB 18.487 18.487 18.887 -0.400 RESID 92 (A): H 8.695 8.695 7.573 1.122 RESID 93 (E): N 112.263 112.263 117.925 -5.662 RESID 93 (E): HA 4.156 4.156 4.186 -0.030 RESID 93 (E): C 175.641 175.641 177.336 -1.695 RESID 93 (E): CA 55.883 55.883 57.310 -1.427 RESID 93 (E): CB 30.495 30.495 30.192 0.303 RESID 93 (E): H 7.108 7.108 7.722 -0.614 RESID 94 (N): N 120.422 120.422 120.575 -0.153 RESID 94 (N): HA 4.590 4.590 4.750 -0.160 RESID 94 (N): C 174.151 174.151 175.810 -1.659 RESID 94 (N): CA 54.056 54.056 52.912 1.144 RESID 94 (N): CB 38.723 38.723 40.022 -1.299 RESID 94 (N): H 7.269 7.269 8.154 -0.885 RESID 95 (K): N 127.497 127.497 124.913 2.584 RESID 95 (K): HA 3.770 3.770 4.219 -0.449 RESID 95 (K): C 178.959 178.959 177.899 1.060 RESID 95 (K): CA 59.337 59.337 58.701 0.636 RESID 95 (K): CB 32.170 32.170 32.774 -0.604 RESID 95 (K): H 8.672 8.672 8.766 -0.094 RESID 96 (E): N 119.409 119.409 120.206 -0.797 RESID 96 (E): HA 3.984 3.984 4.158 -0.174 RESID 96 (E): C 179.574 179.574 178.935 0.639 RESID 96 (E): CA 59.955 59.955 59.143 0.812 RESID 96 (E): CB 29.246 29.246 30.026 -0.780 RESID 96 (E): H 7.988 7.988 8.218 -0.230 RESID 97 (I): N 122.621 122.621 120.012 2.609 RESID 97 (I): HA 3.224 3.224 3.517 -0.293 RESID 97 (I): C 177.158 177.158 177.724 -0.566 RESID 97 (I): CA 65.787 65.787 65.433 0.354 RESID 97 (I): CB 37.710 37.710 37.520 0.190 RESID 97 (I): H 8.484 8.484 8.905 -0.421 RESID 98 (Q): N 115.619 115.619 118.628 -3.009 RESID 98 (Q): HA 3.481 3.481 4.275 -0.794 RESID 98 (Q): C 178.097 178.097 178.098 -0.001 RESID 98 (Q): CA 58.601 58.601 58.900 -0.299 RESID 98 (Q): CB 28.834 28.834 28.696 0.138 RESID 98 (Q): H 8.046 8.046 7.762 0.284 RESID 99 (K): N 116.464 116.464 120.598 -4.134 RESID 99 (K): HA 4.125 4.125 4.063 0.062 RESID 99 (K): C 179.740 179.740 179.019 0.721 RESID 99 (K): CA 57.955 57.955 59.332 -1.377 RESID 99 (K): CB 32.054 32.054 32.309 -0.254 RESID 99 (K): H 7.578 7.578 7.604 -0.026 RESID 100 (L): N 122.576 122.576 119.334 3.242 RESID 100 (L): HA 4.128 4.128 4.241 -0.113 RESID 100 (L): C 178.481 178.481 178.660 -0.179 RESID 100 (L): CA 57.044 57.044 58.167 -1.123 RESID 100 (L): CB 41.883 41.883 41.314 0.569 RESID 100 (L): H 7.916 7.916 8.448 -0.532 RESID 101 (A): N 119.534 119.534 115.877 3.657 RESID 101 (A): HA 3.810 3.810 4.347 -0.537 RESID 101 (A): C 177.520 177.520 178.176 -0.656 RESID 101 (A): CA 54.772 54.772 53.413 1.359 RESID 101 (A): CB 17.737 17.737 18.755 -1.018 RESID 101 (A): H 8.511 8.511 7.767 0.744 RESID 102 (E): N 113.081 113.081 118.747 -5.666 RESID 102 (E): HA 4.113 4.113 4.207 -0.094 RESID 102 (E): C 178.295 178.295 178.321 -0.026 RESID 102 (E): CA 58.285 58.285 58.502 -0.217 RESID 102 (E): CB 29.952 29.952 30.174 -0.222 RESID 102 (E): H 7.039 7.039 7.729 -0.690 RESID 103 (Q): N 116.244 116.244 114.982 1.262 RESID 103 (Q): HA 4.107 4.107 4.278 -0.171 RESID 103 (Q): C 173.173 173.173 175.455 -2.282 RESID 103 (Q): CA 56.094 56.094 55.572 0.522 RESID 103 (Q): CB 28.703 28.703 28.807 -0.104 RESID 103 (Q): H 8.167 8.167 7.633 0.534 RESID 104 (F): N 116.822 116.822 116.875 -0.053 RESID 104 (F): HA 4.645 4.645 4.722 -0.077 RESID 104 (F): C 177.346 177.346 175.307 2.039 RESID 104 (F): CA 57.254 57.254 57.109 0.145 RESID 104 (F): CB 40.897 40.897 42.085 -1.188 RESID 104 (F): H 7.633 7.633 7.409 0.224 RESID 105 (V): N 120.799 120.799 119.944 0.855 RESID 105 (V): HA 3.867 3.867 4.298 -0.431 RESID 105 (V): C 174.191 174.191 174.678 -0.487 RESID 105 (V): CA 63.450 63.450 62.025 1.425 RESID 105 (V): CB 31.566 31.566 32.565 -0.999 RESID 105 (V): H 8.943 8.943 8.827 0.116 RESID 106 (L): N 129.105 129.105 122.408 6.697 RESID 106 (L): HA 4.850 4.850 5.017 -0.167 RESID 106 (L): CA 53.854 53.854 52.621 1.233 RESID 106 (L): CB 44.478 44.478 44.896 -0.418 RESID 106 (L): H 8.432 8.432 8.263 0.169 RESID 107 (L): N 123.682 123.682 120.544 3.138 RESID 107 (L): H 8.298 8.298 8.368 -0.070 RESID 108 (N): N 125.520 125.520 119.349 6.171 RESID 108 (N): CA 51.631 51.631 52.187 -0.556 RESID 108 (N): CB 41.484 41.484 40.675 0.809 RESID 108 (N): H 9.761 9.761 8.753 1.008 RESID 109 (L): N 122.070 122.070 116.538 5.532 RESID 109 (L): H 8.563 8.563 8.527 0.036 RESID 110 (V): HA 5.100 5.100 4.119 0.981 RESID 110 (V): CA 59.157 59.157 61.680 -2.523 RESID 111 (Y): N 120.641 120.641 117.672 2.969 RESID 111 (Y): HA 4.569 4.569 4.410 0.160 RESID 111 (Y): C 175.393 175.393 174.348 1.045 RESID 111 (Y): CA 57.736 57.736 57.066 0.669 RESID 111 (Y): CB 39.426 39.426 39.698 -0.272 RESID 111 (Y): H 8.255 8.255 7.975 0.280 RESID 114 (T): HA 4.180 4.180 4.139 0.041 RESID 114 (T): CA 61.295 61.295 65.091 -3.796 RESID 114 (T): CB 68.683 68.683 69.076 -0.393 RESID 115 (D): N 121.026 121.026 120.188 0.838 RESID 115 (D): C 177.959 177.959 175.875 2.084 RESID 115 (D): CA 53.276 53.276 53.482 -0.206 RESID 115 (D): H 7.746 7.746 7.974 -0.228 RESID 116 (K): N 129.056 129.056 125.138 3.918 RESID 116 (K): HA 3.828 3.828 4.199 -0.371 RESID 116 (K): C 179.118 179.118 177.487 1.631 RESID 116 (K): CA 57.957 57.957 58.075 -0.118 RESID 116 (K): CB 31.273 31.273 32.400 -1.127 RESID 116 (K): H 8.873 8.873 8.736 0.137 RESID 117 (H): N 116.887 116.887 118.160 -1.273 RESID 117 (H): HA 4.290 4.290 4.448 -0.158 RESID 117 (H): C 175.622 175.622 176.287 -0.665 RESID 117 (H): CA 57.865 57.865 58.462 -0.597 RESID 117 (H): CB 27.704 27.704 30.039 -2.335 RESID 117 (H): H 8.707 8.707 7.803 0.904 RESID 118 (L): N 113.733 113.733 118.645 -4.912 RESID 118 (L): HA 4.290 4.290 4.352 -0.062 RESID 118 (L): C 175.949 175.949 177.782 -1.833 RESID 118 (L): CA 53.982 53.982 55.093 -1.111 RESID 118 (L): CB 41.734 41.734 41.935 -0.201 RESID 118 (L): H 7.332 7.332 8.928 -1.596 RESID 119 (S): N 111.979 111.979 117.778 -5.799 RESID 119 (S): HA 4.632 4.632 4.169 0.463 RESID 119 (S): C 173.830 173.830 174.029 -0.199 RESID 119 (S): CA 55.581 55.581 63.133 -7.552 RESID 119 (S): CB 62.367 62.367 61.450 0.917 RESID 119 (S): H 7.268 7.268 7.770 -0.502 RESID 120 (P): HA 4.384 4.384 4.456 -0.072 RESID 120 (P): C 177.881 177.881 177.215 0.666 RESID 120 (P): CA 65.292 65.292 64.875 0.417 RESID 120 (P): CB 31.942 31.942 31.819 0.123 RESID 121 (D): N 117.614 117.614 114.000 3.614 RESID 121 (D): HA 4.960 4.960 4.728 0.232 RESID 121 (D): C 174.734 174.734 176.744 -2.010 RESID 121 (D): CA 51.999 51.999 54.107 -2.108 RESID 121 (D): CB 40.327 40.327 42.387 -2.060 RESID 121 (D): H 8.882 8.882 7.913 0.969 RESID 122 (G): N 106.815 106.815 107.704 -0.889 RESID 122 (G): C 173.401 173.401 174.528 -1.127 RESID 122 (G): CA 43.814 43.814 45.035 -1.221 RESID 122 (G): H 6.973 6.973 8.577 -1.604 RESID 123 (Q): N 118.319 118.319 118.101 0.218 RESID 123 (Q): HA 3.984 3.984 4.475 -0.491 RESID 123 (Q): C 174.141 174.141 174.563 -0.422 RESID 123 (Q): CA 54.717 54.717 56.008 -1.291 RESID 123 (Q): CB 27.267 27.267 30.956 -3.689 RESID 123 (Q): H 8.224 8.224 7.966 0.258 RESID 124 (Y): N 117.220 117.220 117.744 -0.524 RESID 124 (Y): HA 4.596 4.596 4.375 0.221 RESID 124 (Y): C 173.402 173.402 175.916 -2.514 RESID 124 (Y): CA 54.672 54.672 57.923 -3.252 RESID 124 (Y): CB 38.970 38.970 39.158 -0.188 RESID 124 (Y): H 5.954 5.954 7.742 -1.788 RESID 125 (V): N 109.249 109.249 120.990 -11.741 RESID 125 (V): HA 4.572 4.572 3.842 0.730 RESID 125 (V): C 173.254 173.254 174.119 -0.865 RESID 125 (V): CA 57.982 57.982 62.915 -4.933 RESID 125 (V): CB 35.376 35.376 31.396 3.980 RESID 125 (V): H 8.303 8.303 8.657 -0.354 RESID 127 (R): HA 5.178 5.178 4.437 0.741 RESID 127 (R): CA 55.689 55.689 59.296 -3.607 RESID 128 (I): N 127.696 127.696 119.313 8.383 RESID 128 (I): HA 5.088 5.088 4.471 0.617 RESID 128 (I): CA 61.063 61.063 60.605 0.458 RESID 128 (I): CB 39.101 39.101 38.567 0.534 RESID 128 (I): H 9.099 9.099 7.929 1.170 RESID 129 (M): N 122.683 122.683 126.351 -3.668 RESID 129 (M): C 174.006 174.006 174.089 -0.083 RESID 129 (M): CA 51.503 51.503 53.992 -2.489 RESID 129 (M): CB 34.764 34.764 37.211 -2.447 RESID 129 (M): H 8.496 8.496 8.665 -0.169 RESID 130 (F): N 118.014 118.014 118.414 -0.400 RESID 130 (F): HA 5.589 5.589 5.742 -0.153 RESID 130 (F): C 174.811 174.811 172.964 1.847 RESID 130 (F): CA 56.432 56.432 56.071 0.361 RESID 130 (F): CB 41.941 41.941 41.495 0.446 RESID 130 (F): H 8.573 8.573 8.412 0.161 RESID 131 (V): N 122.847 122.847 120.061 2.786 RESID 131 (V): HA 4.337 4.337 4.268 0.069 RESID 131 (V): C 174.303 174.303 173.380 0.923 RESID 131 (V): CA 61.405 61.405 60.922 0.483 RESID 131 (V): CB 34.679 34.679 36.202 -1.523 RESID 131 (V): H 9.855 9.855 8.214 1.641 RESID 132 (D): N 128.042 128.042 121.462 6.580 RESID 132 (D): HA 4.883 4.883 4.936 -0.053 RESID 132 (D): C 174.958 174.958 173.979 0.979 RESID 132 (D): CA 53.082 53.082 52.646 0.436 RESID 132 (D): CB 45.484 45.484 43.598 1.886 RESID 132 (D): H 8.399 8.399 8.247 0.152 RESID 133 (P): HA 4.566 4.566 4.281 0.285 RESID 133 (P): C 175.650 175.650 176.889 -1.239 RESID 133 (P): CA 65.207 65.207 65.242 -0.035 RESID 133 (P): CB 31.858 31.858 31.933 -0.075 RESID 134 (S): N 111.171 111.171 112.325 -1.154 RESID 134 (S): HA 4.122 4.122 4.375 -0.253 RESID 134 (S): C 175.303 175.303 176.569 -1.266 RESID 134 (S): CA 60.237 60.237 60.881 -0.644 RESID 134 (S): CB 64.471 64.471 63.690 0.781 RESID 134 (S): H 8.154 8.154 8.296 -0.142 RESID 135 (L): N 118.112 118.112 120.318 -2.206 RESID 135 (L): HA 3.683 3.683 4.124 -0.441 RESID 135 (L): C 175.886 175.886 176.623 -0.737 RESID 135 (L): CA 56.548 56.548 56.792 -0.244 RESID 135 (L): CB 36.922 36.922 42.475 -5.553 RESID 135 (L): H 9.194 9.194 9.147 0.047 RESID 136 (T): N 116.048 116.048 110.507 5.541 RESID 136 (T): HA 4.191 4.191 3.983 0.208 RESID 136 (T): C 173.771 173.771 173.762 0.009 RESID 136 (T): CA 62.123 62.123 62.703 -0.580 RESID 136 (T): CB 70.407 70.407 68.241 2.166 RESID 136 (T): H 7.022 7.022 7.411 -0.389 RESID 137 (V): N 129.098 129.098 122.980 6.118 RESID 137 (V): HA 3.874 3.874 4.060 -0.186 RESID 137 (V): C 177.079 177.079 175.559 1.520 RESID 137 (V): CA 64.163 64.163 62.147 2.016 RESID 137 (V): CB 31.858 31.858 32.168 -0.310 RESID 137 (V): H 9.039 9.039 8.184 0.855 RESID 138 (R): N 128.421 128.421 129.492 -1.071 RESID 138 (R): HA 4.724 4.724 4.618 0.106 RESID 138 (R): C 177.315 177.315 175.365 1.950 RESID 138 (R): CA 50.845 50.845 55.387 -4.542 RESID 138 (R): CB 25.210 25.210 29.833 -4.623 RESID 138 (R): H 9.355 9.355 9.055 0.300 RESID 139 (A): N 130.638 130.638 126.671 3.967 RESID 139 (A): HA 4.128 4.128 4.575 -0.447 RESID 139 (A): C 170.819 170.819 177.012 -6.193 RESID 139 (A): CA 53.517 53.517 51.972 1.545 RESID 139 (A): CB 18.047 18.047 19.557 -1.510 RESID 139 (A): H 8.340 8.340 8.248 0.092 RESID 140 (D): N 113.599 113.599 115.637 -2.038 RESID 140 (D): HA 4.356 4.356 4.464 -0.108 RESID 140 (D): C 175.173 175.173 175.124 0.049 RESID 140 (D): CA 54.097 54.097 54.695 -0.598 RESID 140 (D): CB 39.219 39.219 40.008 -0.789 RESID 140 (D): H 9.653 9.653 8.282 1.371 RESID 141 (I): N 122.867 122.867 118.699 4.168 RESID 141 (I): HA 4.332 4.332 3.998 0.334 RESID 141 (I): C 174.778 174.778 175.891 -1.113 RESID 141 (I): CA 62.464 62.464 62.079 0.385 RESID 141 (I): CB 36.210 36.210 37.488 -1.278 RESID 141 (I): H 7.541 7.541 7.796 -0.255 RESID 142 (T): N 117.525 117.525 118.761 -1.236 RESID 142 (T): HA 4.721 4.721 4.490 0.231 RESID 142 (T): C 175.898 175.898 174.550 1.348 RESID 142 (T): CA 59.199 59.199 61.716 -2.517 RESID 142 (T): CB 71.817 71.817 69.494 2.323 RESID 142 (T): H 7.816 7.816 8.472 -0.656 RESID 143 (G): N 109.853 109.853 113.587 -3.734 RESID 143 (G): C 174.389 174.389 174.323 0.066 RESID 143 (G): CA 44.291 44.291 45.886 -1.595 RESID 143 (G): H 8.891 8.891 8.627 0.264 RESID 144 (R): N 116.076 116.076 120.189 -4.113 RESID 144 (R): HA 4.006 4.006 3.975 0.031 RESID 144 (R): C 176.521 176.521 174.707 1.814 RESID 144 (R): CA 55.989 55.989 57.983 -1.994 RESID 144 (R): CB 30.851 30.851 29.370 1.481 RESID 144 (R): H 8.108 8.108 8.373 -0.265 RESID 145 (Y): N 123.010 123.010 119.244 3.766 RESID 145 (Y): HA 4.506 4.506 4.664 -0.158 RESID 145 (Y): C 178.395 178.395 175.280 3.115 RESID 145 (Y): CA 57.217 57.217 57.453 -0.236 RESID 145 (Y): CB 37.232 37.232 39.231 -1.999 RESID 145 (Y): H 8.825 8.825 8.036 0.789 RESID 146 (S): N 120.152 120.152 117.729 2.423 RESID 146 (S): HA 3.948 3.948 4.049 -0.101 RESID 146 (S): C 174.939 174.939 175.152 -0.213 RESID 146 (S): CA 60.850 60.850 60.943 -0.093 RESID 146 (S): CB 62.776 62.776 63.549 -0.773 RESID 146 (S): H 8.616 8.616 8.614 0.002 RESID 147 (N): N 116.146 116.146 115.689 0.457 RESID 147 (N): HA 4.558 4.558 4.631 -0.073 RESID 147 (N): C 173.693 173.693 173.785 -0.092 RESID 147 (N): CA 53.209 53.209 53.727 -0.519 RESID 147 (N): CB 37.534 37.534 39.253 -1.719 RESID 147 (N): H 8.374 8.374 7.891 0.483 RESID 148 (R): N 121.673 121.673 121.117 0.556 RESID 148 (R): HA 4.226 4.226 4.227 -0.001 RESID 148 (R): C 176.358 176.358 174.716 1.642 RESID 148 (R): CA 55.251 55.251 55.544 -0.293 RESID 148 (R): CB 30.973 30.973 30.854 0.119 RESID 148 (R): H 6.782 6.782 7.879 -1.097 RESID 149 (L): N 125.966 125.966 123.239 2.727 RESID 149 (L): HA 3.776 3.776 4.347 -0.571 RESID 149 (L): C 175.787 175.787 175.721 0.066 RESID 149 (L): CA 57.640 57.640 54.645 2.995 RESID 149 (L): CB 43.153 43.153 43.117 0.036 RESID 149 (L): H 9.976 9.976 8.164 1.812 RESID 150 (Y): N 115.137 115.137 119.681 -4.544 RESID 150 (Y): HA 4.947 4.947 4.608 0.339 RESID 150 (Y): C 174.449 174.449 174.390 0.059 RESID 150 (Y): CA 55.986 55.986 57.670 -1.684 RESID 150 (Y): CB 38.660 38.660 38.350 0.310 RESID 150 (Y): H 8.272 8.272 7.540 0.732 RESID 151 (A): N 121.349 121.349 127.054 -5.705 RESID 151 (A): HA 5.086 5.086 4.607 0.479 RESID 151 (A): C 177.541 177.541 175.229 2.312 RESID 151 (A): CA 51.614 51.614 51.652 -0.038 RESID 151 (A): CB 21.262 21.262 21.299 -0.037 RESID 151 (A): H 7.515 7.515 8.242 -0.727 RESID 152 (Y): N 115.287 115.287 113.853 1.434 RESID 152 (Y): HA 4.693 4.693 4.728 -0.035 RESID 152 (Y): C 173.749 173.749 174.420 -0.671 RESID 152 (Y): CA 58.142 58.142 58.071 0.071 RESID 152 (Y): CB 42.827 42.827 39.503 3.324 RESID 152 (Y): H 6.916 6.916 8.304 -1.388 RESID 153 (E): N 122.624 122.624 122.977 -0.353 RESID 153 (E): HA 4.951 4.951 4.348 0.603 RESID 153 (E): C 175.895 175.895 175.759 0.136 RESID 153 (E): CA 54.029 54.029 54.624 -0.595 RESID 153 (E): CB 29.513 29.513 29.320 0.193 RESID 153 (E): H 9.508 9.508 7.774 1.734 RESID 154 (P): HA 4.119 4.119 4.268 -0.149 RESID 154 (P): C 176.457 176.457 176.715 -0.258 RESID 154 (P): CA 66.240 66.240 64.881 1.359 RESID 154 (P): CB 31.682 31.682 31.719 -0.037 RESID 155 (A): N 114.721 114.721 118.133 -3.412 RESID 155 (A): HA 4.372 4.372 4.215 0.157 RESID 155 (A): C 178.528 178.528 178.109 0.419 RESID 155 (A): CA 53.148 53.148 53.790 -0.642 RESID 155 (A): CB 18.782 18.782 19.125 -0.344 RESID 155 (A): H 7.697 7.697 7.711 -0.014 RESID 156 (D): N 117.502 117.502 117.895 -0.393 RESID 156 (D): HA 5.154 5.154 5.005 0.149 RESID 156 (D): C 176.756 176.756 176.967 -0.211 RESID 156 (D): CA 54.742 54.742 53.988 0.754 RESID 156 (D): CB 42.326 42.326 41.176 1.150 RESID 156 (D): H 8.493 8.493 7.839 0.654 RESID 157 (T): N 111.372 111.372 113.500 -2.128 RESID 157 (T): HA 3.738 3.738 3.826 -0.088 RESID 157 (T): C 176.023 176.023 175.935 0.088 RESID 157 (T): CA 66.673 66.673 66.251 0.422 RESID 157 (T): CB 67.967 67.967 68.879 -0.912 RESID 157 (T): H 7.428 7.428 7.550 -0.122 RESID 158 (A): N 123.853 123.853 124.211 -0.358 RESID 158 (A): HA 4.133 4.133 4.010 0.123 RESID 158 (A): C 179.987 179.987 179.494 0.493 RESID 158 (A): CA 55.545 55.545 54.816 0.729 RESID 158 (A): CB 17.458 17.458 17.975 -0.517 RESID 158 (A): H 8.663 8.663 8.296 0.367 RESID 159 (L): N 121.199 121.199 119.092 2.107 RESID 159 (L): HA 4.229 4.229 3.844 0.385 RESID 159 (L): C 178.342 178.342 179.023 -0.681 RESID 159 (L): CA 57.329 57.329 57.525 -0.196 RESID 159 (L): CB 41.956 41.956 41.489 0.467 RESID 159 (L): H 7.444 7.444 7.522 -0.078 RESID 160 (L): N 119.836 119.836 119.236 0.600 RESID 160 (L): HA 3.963 3.963 3.848 0.115 RESID 160 (L): C 178.168 178.168 179.602 -1.434 RESID 160 (L): CA 58.475 58.475 57.824 0.651 RESID 160 (L): CB 40.915 40.915 41.162 -0.247 RESID 160 (L): H 8.430 8.430 7.395 1.035 RESID 161 (L): N 120.046 120.046 120.012 0.034 RESID 161 (L): HA 4.000 4.000 3.857 0.143 RESID 161 (L): C 178.848 178.848 178.532 0.316 RESID 161 (L): CA 58.524 58.524 58.152 0.372 RESID 161 (L): CB 42.005 42.005 41.465 0.540 RESID 161 (L): H 8.127 8.127 8.516 -0.389 RESID 162 (D): N 119.057 119.057 118.652 0.405 RESID 162 (D): HA 4.267 4.267 4.281 -0.014 RESID 162 (D): C 179.299 179.299 178.427 0.872 RESID 162 (D): CA 57.699 57.699 57.574 0.126 RESID 162 (D): CB 40.564 40.564 40.900 -0.336 RESID 162 (D): H 7.872 7.872 8.269 -0.397 RESID 163 (N): N 122.268 122.268 118.832 3.436 RESID 163 (N): HA 4.423 4.423 4.331 0.092 RESID 163 (N): C 177.256 177.256 177.984 -0.728 RESID 163 (N): CA 54.502 54.502 56.060 -1.558 RESID 163 (N): CB 36.821 36.821 38.252 -1.431 RESID 163 (N): H 8.711 8.711 8.565 0.146 RESID 164 (M): N 122.448 122.448 118.408 4.040 RESID 164 (M): HA 3.583 3.583 4.062 -0.479 RESID 164 (M): C 178.272 178.272 178.477 -0.205 RESID 164 (M): CA 59.617 59.617 59.368 0.249 RESID 164 (M): CB 34.481 34.481 32.760 1.721 RESID 164 (M): H 8.704 8.704 8.693 0.011 RESID 165 (K): N 117.243 117.243 120.222 -2.979 RESID 165 (K): HA 3.869 3.869 3.915 -0.046 RESID 165 (K): C 180.050 180.050 178.392 1.658 RESID 165 (K): CA 60.517 60.517 58.747 1.770 RESID 165 (K): CB 31.836 31.836 32.008 -0.172 RESID 165 (K): H 7.767 7.767 7.490 0.277 RESID 166 (K): N 120.486 120.486 117.261 3.225 RESID 166 (K): HA 3.853 3.853 4.037 -0.184 RESID 166 (K): C 179.232 179.232 178.868 0.364 RESID 166 (K): CA 60.171 60.171 58.118 2.053 RESID 166 (K): CB 32.783 32.783 32.364 0.419 RESID 166 (K): H 7.914 7.914 7.931 -0.017 RESID 167 (A): N 122.426 122.426 120.836 1.590 RESID 167 (A): HA 3.625 3.625 3.224 0.401 RESID 167 (A): C 177.616 177.616 178.499 -0.883 RESID 167 (A): CA 54.246 54.246 53.328 0.918 RESID 167 (A): CB 18.261 18.261 18.296 -0.035 RESID 167 (A): H 7.801 7.801 7.981 -0.180 RESID 168 (L): N 113.735 113.735 116.584 -2.849 RESID 168 (L): HA 3.747 3.747 4.029 -0.282 RESID 168 (L): C 177.322 177.322 176.100 1.222 RESID 168 (L): CA 55.892 55.892 55.435 0.457 RESID 168 (L): CB 42.159 42.159 42.200 -0.041 RESID 168 (L): H 7.010 7.010 7.261 -0.251 RESID 169 (K): N 123.034 123.034 118.466 4.568 RESID 169 (K): HA 4.331 4.331 4.274 0.057 RESID 169 (K): C 174.307 174.307 174.299 0.008 RESID 169 (K): CA 55.382 55.382 55.908 -0.526 RESID 169 (K): CB 29.718 29.718 32.648 -2.929 RESID 169 (K): H 7.202 7.202 6.910 0.292 RESID 170 (L): N 120.490 120.490 126.505 -6.015 RESID 170 (L): HA 3.980 3.980 4.409 -0.429 RESID 170 (L): C 178.427 178.427 175.263 3.164 RESID 170 (L): CA 54.884 54.884 54.036 0.848 RESID 170 (L): CB 40.903 40.903 41.063 -0.160 RESID 170 (L): H 7.334 7.334 8.476 -1.142 RESID 171 (L): N 120.084 120.084 129.248 -9.164 RESID 171 (L): HA 4.040 4.040 4.586 -0.546 RESID 171 (L): C 178.231 178.231 175.242 2.989 RESID 171 (L): CA 55.750 55.750 54.259 1.491 RESID 171 (L): CB 41.734 41.734 41.474 0.260 RESID 171 (L): H 8.614 8.614 8.158 0.456 RESID 172 (K): N 121.059 121.059 126.530 -5.471 RESID 172 (K): HA 4.333 4.333 4.534 -0.201 RESID 172 (K): C 174.388 174.388 175.751 -1.363 RESID 172 (K): CA 55.903 55.903 55.876 0.027 RESID 172 (K): CB 32.681 32.681 32.639 0.042 RESID 172 (K): H 8.468 8.468 8.343 0.125 RESID 173 (T): N 116.267 116.267 118.681 -2.414 RESID 173 (T): HA 4.261 4.261 4.491 -0.230 RESID 173 (T): C 174.267 174.267 174.764 -0.497 RESID 173 (T): CA 61.867 61.867 61.645 0.223 RESID 173 (T): CB 69.848 69.848 70.038 -0.190 RESID 173 (T): H 8.095 8.095 8.489 -0.394 RESID 174 (E): N 123.648 123.648 127.086 -3.438 RESID 174 (E): HA 4.288 4.288 4.333 -0.045 RESID 174 (E): C 175.178 175.178 176.258 -1.080 RESID 174 (E): CA 56.205 56.205 57.175 -0.970 RESID 174 (E): CB 30.353 30.353 30.034 0.319 RESID 174 (E): H 8.293 8.293 8.740 -0.447 N HA C CA CB H RESID 53 (I): ----- ----- ----- ----- -0.592 ----- RESID 58 (Y): ----- 0.436 -0.690 -2.965 0.690 ----- RESID 59 (E): -0.640 ----- ----- 1.055 -0.060 0.240 RESID 60 (A): -0.498 ----- ----- -0.071 0.271 0.055 RESID 61 (A): 1.730 -0.090 ----- 0.476 0.714 0.727 RESID 62 (L): 0.884 -0.151 -7.624 0.205 0.617 0.838 RESID 63 (Y): 0.498 -0.058 1.161 -0.446 0.597 -0.185 RESID 64 (K): 0.852 -0.813 -2.652 1.295 0.140 0.558 RESID 65 (S): 1.513 -0.054 -0.041 -0.373 0.972 -0.012 RESID 66 (K): -4.279 0.252 1.744 0.251 -0.132 -0.324 RESID 67 (T): -1.206 -0.463 0.110 0.272 0.436 0.335 RESID 68 (S): -1.054 -0.098 0.013 0.379 1.185 0.155 RESID 69 (N): -7.297 -0.367 -0.884 -0.293 2.241 -0.202 RESID 70 (K): -2.958 -0.162 ----- 0.110 0.516 -0.210 RESID 71 (P): ----- -0.090 -3.588 -0.331 -0.791 ----- RESID 72 (L): -2.433 0.695 -1.634 -1.370 2.126 0.757 RESID 73 (M): 3.854 ----- -2.174 1.294 1.865 0.731 RESID 74 (I): -4.953 0.459 0.121 -0.027 2.928 -0.479 RESID 75 (I): -2.503 -0.786 0.418 1.022 1.652 0.020 RESID 76 (H): -0.630 ----- ----- 2.840 -3.332 1.000 RESID 77 (H): ----- -0.025 -1.378 -0.302 1.733 ----- RESID 78 (L): -3.536 -0.140 0.475 0.484 1.110 -0.681 RESID 79 (D): 4.458 -0.250 0.973 1.362 -0.795 0.092 RESID 80 (E): -3.877 -0.152 -0.417 0.257 -0.548 0.454 RESID 81 (C): 9.384 -0.018 2.938 1.870 0.959 -0.364 RESID 82 (P): ----- 0.182 ----- 1.476 0.391 ----- RESID 83 (H): 1.281 0.200 1.696 2.620 -1.283 0.579 RESID 84 (S): 10.279 0.074 -0.093 1.918 2.652 2.432 RESID 85 (Q): -1.850 -0.373 0.475 -0.020 -0.633 0.210 RESID 86 (A): -0.968 -0.045 0.982 -0.039 0.300 -0.518 RESID 87 (L): -1.083 -0.301 ----- 0.493 -0.139 0.326 RESID 88 (K): 0.284 ----- ----- ----- ----- -0.381 RESID 89 (K): -3.584 -0.351 -0.469 0.010 0.029 -0.794 RESID 90 (V): -9.175 0.168 -0.093 -1.576 -0.005 -0.701 RESID 91 (F): 6.419 -0.273 0.276 0.120 3.358 0.147 RESID 92 (A): -1.284 -0.028 2.200 0.229 -0.400 1.122 RESID 93 (E): -5.662 -0.030 -1.695 -1.427 0.303 -0.614 RESID 94 (N): -0.153 -0.160 -1.659 1.144 -1.299 -0.885 RESID 95 (K): 2.584 -0.449 1.060 0.636 -0.604 -0.094 RESID 96 (E): -0.797 -0.174 0.639 0.812 -0.780 -0.230 RESID 97 (I): 2.609 -0.293 -0.566 0.354 0.190 -0.421 RESID 98 (Q): -3.009 -0.794 -0.001 -0.299 0.138 0.284 RESID 99 (K): -4.134 0.062 0.721 -1.377 -0.254 -0.026 RESID 100 (L): 3.242 -0.113 -0.179 -1.123 0.569 -0.532 RESID 101 (A): 3.657 -0.537 -0.656 1.359 -1.018 0.744 RESID 102 (E): -5.666 -0.094 -0.026 -0.217 -0.222 -0.690 RESID 103 (Q): 1.262 -0.171 -2.282 0.522 -0.104 0.534 RESID 104 (F): -0.053 -0.077 2.039 0.145 -1.188 0.224 RESID 105 (V): 0.855 -0.431 -0.487 1.425 -0.999 0.116 RESID 106 (L): 6.697 -0.167 ----- 1.233 -0.418 0.169 RESID 107 (L): 3.138 ----- ----- ----- ----- -0.070 RESID 108 (N): 6.171 ----- ----- -0.556 0.809 1.008 RESID 109 (L): 5.532 ----- ----- ----- ----- 0.036 RESID 110 (V): ----- 0.981 ----- -2.523 ----- ----- RESID 111 (Y): 2.969 0.160 1.045 0.669 -0.272 0.280 RESID 114 (T): ----- 0.041 ----- -3.796 -0.393 ----- RESID 115 (D): 0.838 ----- 2.084 -0.206 ----- -0.228 RESID 116 (K): 3.918 -0.371 1.631 -0.118 -1.127 0.137 RESID 117 (H): -1.273 -0.158 -0.665 -0.597 -2.335 0.904 RESID 118 (L): -4.912 -0.062 -1.833 -1.111 -0.201 -1.596 RESID 119 (S): -5.799 0.463 -0.199 -7.552 0.917 -0.502 RESID 120 (P): ----- -0.072 0.666 0.417 0.123 ----- RESID 121 (D): 3.614 0.232 -2.010 -2.108 -2.060 0.969 RESID 122 (G): -0.889 ----- -1.127 -1.221 ----- -1.604 RESID 123 (Q): 0.218 -0.491 -0.422 -1.291 -3.689 0.258 RESID 124 (Y): -0.524 0.221 -2.514 -3.252 -0.188 -1.788 RESID 125 (V): -11.741 0.730 -0.865 -4.933 3.980 -0.354 RESID 127 (R): ----- 0.741 ----- -3.607 ----- ----- RESID 128 (I): 8.383 0.617 ----- 0.458 0.534 1.170 RESID 129 (M): -3.668 ----- -0.083 -2.489 -2.447 -0.169 RESID 130 (F): -0.400 -0.153 1.847 0.361 0.446 0.161 RESID 131 (V): 2.786 0.069 0.923 0.483 -1.523 1.641 RESID 132 (D): 6.580 -0.053 0.979 0.436 1.886 0.152 RESID 133 (P): ----- 0.285 -1.239 -0.035 -0.075 ----- RESID 134 (S): -1.154 -0.253 -1.266 -0.644 0.781 -0.142 RESID 135 (L): -2.206 -0.441 -0.737 -0.244 -5.553 0.047 RESID 136 (T): 5.541 0.208 0.009 -0.580 2.166 -0.389 RESID 137 (V): 6.118 -0.186 1.520 2.016 -0.310 0.855 RESID 138 (R): -1.071 0.106 1.950 -4.542 -4.623 0.300 RESID 139 (A): 3.967 -0.447 -6.193 1.545 -1.510 0.092 RESID 140 (D): -2.038 -0.108 0.049 -0.598 -0.789 1.371 RESID 141 (I): 4.168 0.334 -1.113 0.385 -1.278 -0.255 RESID 142 (T): -1.236 0.231 1.348 -2.517 2.323 -0.656 RESID 143 (G): -3.734 ----- 0.066 -1.595 ----- 0.264 RESID 144 (R): -4.113 0.031 1.814 -1.994 1.481 -0.265 RESID 145 (Y): 3.766 -0.158 3.115 -0.236 -1.999 0.789 RESID 146 (S): 2.423 -0.101 -0.213 -0.093 -0.773 0.002 RESID 147 (N): 0.457 -0.073 -0.092 -0.519 -1.719 0.483 RESID 148 (R): 0.556 -0.001 1.642 -0.293 0.119 -1.097 RESID 149 (L): 2.727 -0.571 0.066 2.995 0.036 1.812 RESID 150 (Y): -4.544 0.339 0.059 -1.684 0.310 0.732 RESID 151 (A): -5.705 0.479 2.312 -0.038 -0.037 -0.727 RESID 152 (Y): 1.434 -0.035 -0.671 0.071 3.324 -1.388 RESID 153 (E): -0.353 0.603 0.136 -0.595 0.193 1.734 RESID 154 (P): ----- -0.149 -0.258 1.359 -0.037 ----- RESID 155 (A): -3.412 0.157 0.419 -0.642 -0.344 -0.014 RESID 156 (D): -0.393 0.149 -0.211 0.754 1.150 0.654 RESID 157 (T): -2.128 -0.088 0.088 0.422 -0.912 -0.122 RESID 158 (A): -0.358 0.123 0.493 0.729 -0.517 0.367 RESID 159 (L): 2.107 0.385 -0.681 -0.196 0.467 -0.078 RESID 160 (L): 0.600 0.115 -1.434 0.651 -0.247 1.035 RESID 161 (L): 0.034 0.143 0.316 0.372 0.540 -0.389 RESID 162 (D): 0.405 -0.014 0.872 0.126 -0.336 -0.397 RESID 163 (N): 3.436 0.092 -0.728 -1.558 -1.431 0.146 RESID 164 (M): 4.040 -0.479 -0.205 0.249 1.721 0.011 RESID 165 (K): -2.979 -0.046 1.658 1.770 -0.172 0.277 RESID 166 (K): 3.225 -0.184 0.364 2.053 0.419 -0.017 RESID 167 (A): 1.590 0.401 -0.883 0.918 -0.035 -0.180 RESID 168 (L): -2.849 -0.282 1.222 0.457 -0.041 -0.251 RESID 169 (K): 4.568 0.057 0.008 -0.526 -2.929 0.292 RESID 170 (L): -6.015 -0.429 3.164 0.848 -0.160 -1.142 RESID 171 (L): -9.164 -0.546 2.989 1.491 0.260 0.456 RESID 172 (K): -5.471 -0.201 -1.363 0.027 0.042 0.125 RESID 173 (T): -2.414 -0.230 -0.497 0.223 -0.190 -0.394 RESID 174 (E): -3.438 -0.045 -1.080 -0.970 0.319 -0.447 DATA CS_STAT_INFO N RMS: 3.972 ppm Count: 105 Average Difference: 0.111 +/- 3.990 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 107 Average Difference: 0.045 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 1.645 ppm Count: 98 Average Difference: 0.051 +/- 1.653 ppm DATA CS_STAT_INFO CA RMS: 1.572 ppm Count: 112 Average Difference: 0.165 +/- 1.570 ppm DATA CS_STAT_INFO CB RMS: 1.476 ppm Count: 108 Average Difference: 0.023 +/- 1.483 ppm DATA CS_STAT_INFO HN RMS: 0.712 ppm Count: 105 Average Difference: -0.071 +/- 0.712 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 52 (L): N 120.529 120.529 120.959 -0.430 RESID 52 (L): HA 4.317 4.317 4.598 -0.281 RESID 52 (L): CA 53.456 53.456 55.174 -1.718 RESID 52 (L): CB 42.494 42.494 42.411 0.083 RESID 52 (L): H 7.103 7.103 8.651 -1.548 RESID 53 (I): CB 36.458 36.458 39.619 -3.161 RESID 58 (Y): HA 4.359 4.359 4.102 0.257 RESID 58 (Y): C 176.387 176.387 176.980 -0.593 RESID 58 (Y): CA 59.597 59.597 61.434 -1.837 RESID 58 (Y): CB 38.572 38.572 38.808 -0.236 RESID 59 (E): N 117.335 117.335 120.014 -2.679 RESID 59 (E): CA 60.871 60.871 59.487 1.384 RESID 59 (E): CB 28.494 28.494 28.827 -0.333 RESID 59 (E): H 9.191 9.191 8.766 0.425 RESID 60 (A): N 120.861 120.861 120.730 0.131 RESID 60 (A): CA 54.555 54.555 54.457 0.098 RESID 60 (A): CB 18.528 18.528 18.139 0.389 RESID 60 (A): H 7.688 7.688 7.680 0.008 RESID 61 (A): N 123.402 123.402 122.756 0.646 RESID 61 (A): HA 3.900 3.900 3.988 -0.088 RESID 61 (A): CA 55.346 55.346 55.026 0.320 RESID 61 (A): CB 19.104 19.104 17.964 1.140 RESID 61 (A): H 8.225 8.225 7.372 0.853 RESID 62 (L): N 118.742 118.742 117.920 0.822 RESID 62 (L): HA 3.700 3.700 3.906 -0.206 RESID 62 (L): C 171.911 171.911 179.755 -7.844 RESID 62 (L): CA 57.654 57.654 57.384 0.270 RESID 62 (L): CB 41.905 41.905 41.571 0.334 RESID 62 (L): H 8.336 8.336 7.416 0.920 RESID 63 (Y): N 117.594 117.594 119.635 -2.041 RESID 63 (Y): HA 4.007 4.007 4.125 -0.118 RESID 63 (Y): C 179.075 179.075 177.114 1.961 RESID 63 (Y): CA 61.769 61.769 61.301 0.468 RESID 63 (Y): CB 38.071 38.071 38.640 -0.569 RESID 63 (Y): H 7.279 7.279 7.424 -0.145 RESID 64 (K): N 121.077 121.077 120.237 0.840 RESID 64 (K): HA 3.663 3.663 3.863 -0.200 RESID 64 (K): C 176.394 176.394 178.915 -2.521 RESID 64 (K): CA 59.230 59.230 58.824 0.406 RESID 64 (K): CB 32.573 32.573 32.125 0.448 RESID 64 (K): H 8.472 8.472 8.413 0.059 RESID 65 (S): N 117.933 117.933 113.262 4.671 RESID 65 (S): HA 4.160 4.160 4.200 -0.040 RESID 65 (S): C 176.518 176.518 176.248 0.270 RESID 65 (S): CA 61.706 61.706 61.338 0.368 RESID 65 (S): CB 64.022 64.022 62.974 1.048 RESID 65 (S): H 8.500 8.500 8.192 0.308 RESID 66 (K): N 117.248 117.248 121.899 -4.651 RESID 66 (K): HA 4.301 4.301 4.036 0.265 RESID 66 (K): C 179.721 179.721 178.057 1.664 RESID 66 (K): CA 59.165 59.165 58.745 0.420 RESID 66 (K): CB 32.372 32.372 32.040 0.332 RESID 66 (K): H 8.020 8.020 7.347 0.673 RESID 67 (T): N 109.772 109.772 111.854 -2.082 RESID 67 (T): HA 3.883 3.883 4.118 -0.235 RESID 67 (T): C 176.237 176.237 175.948 0.289 RESID 67 (T): CA 64.813 64.813 63.965 0.848 RESID 67 (T): CB 69.445 69.445 68.862 0.583 RESID 67 (T): H 7.844 7.844 7.453 0.391 RESID 68 (S): N 115.610 115.610 114.255 1.355 RESID 68 (S): HA 4.369 4.369 4.466 -0.097 RESID 68 (S): C 174.628 174.628 175.013 -0.385 RESID 68 (S): CA 59.242 59.242 58.266 0.976 RESID 68 (S): CB 65.166 65.166 64.538 0.628 RESID 68 (S): H 8.047 8.047 7.515 0.532 RESID 69 (N): N 110.215 110.215 118.754 -8.539 RESID 69 (N): HA 4.181 4.181 4.390 -0.209 RESID 69 (N): C 173.253 173.253 174.407 -1.154 RESID 69 (N): CA 54.302 54.302 54.417 -0.115 RESID 69 (N): CB 38.506 38.506 37.918 0.588 RESID 69 (N): H 8.061 8.061 7.936 0.125 RESID 70 (K): N 117.312 117.312 119.462 -2.150 RESID 70 (K): HA 4.676 4.676 4.703 -0.027 RESID 70 (K): CA 53.385 53.385 54.169 -0.784 RESID 70 (K): CB 34.049 34.049 32.965 1.084 RESID 70 (K): H 7.589 7.589 7.579 0.010 RESID 71 (P): HA 4.371 4.371 4.287 0.084 RESID 71 (P): C 172.189 172.189 175.502 -3.313 RESID 71 (P): CA 62.356 62.356 63.294 -0.938 RESID 71 (P): CB 31.785 31.785 32.429 -0.644 RESID 72 (L): N 122.894 122.894 123.872 -0.978 RESID 72 (L): HA 5.392 5.392 4.566 0.826 RESID 72 (L): C 174.422 174.422 174.674 -0.252 RESID 72 (L): CA 52.656 52.656 52.972 -0.316 RESID 72 (L): CB 45.220 45.220 44.383 0.837 RESID 72 (L): H 8.936 8.936 7.722 1.214 RESID 73 (M): N 128.922 128.922 124.875 4.047 RESID 73 (M): C 172.488 172.488 174.842 -2.354 RESID 73 (M): CA 54.806 54.806 54.005 0.801 RESID 73 (M): CB 35.127 35.127 34.653 0.474 RESID 73 (M): H 8.965 8.965 8.480 0.485 RESID 74 (I): N 124.016 124.016 123.296 0.720 RESID 74 (I): HA 4.819 4.819 4.566 0.253 RESID 74 (I): C 175.018 175.018 174.478 0.540 RESID 74 (I): CA 59.688 59.688 60.083 -0.395 RESID 74 (I): CB 40.407 40.407 38.013 2.394 RESID 74 (I): H 8.727 8.727 8.901 -0.174 RESID 75 (I): N 126.837 126.837 127.528 -0.691 RESID 75 (I): HA 4.038 4.038 4.367 -0.329 RESID 75 (I): C 175.282 175.282 174.945 0.337 RESID 75 (I): CA 60.408 60.408 59.526 0.882 RESID 75 (I): CB 40.028 40.028 36.623 3.405 RESID 75 (I): H 8.587 8.587 8.411 0.176 RESID 76 (H): N 128.633 128.633 127.320 1.313 RESID 76 (H): CA 56.453 56.453 54.161 2.292 RESID 76 (H): CB 29.368 29.368 33.151 -3.783 RESID 76 (H): H 9.145 9.145 7.916 1.229 RESID 77 (H): HA 4.822 4.822 4.686 0.136 RESID 77 (H): C 170.942 170.942 172.211 -1.269 RESID 77 (H): CA 54.441 54.441 55.050 -0.609 RESID 77 (H): CB 34.768 34.768 31.764 3.004 RESID 78 (L): N 114.526 114.526 119.067 -4.541 RESID 78 (L): HA 4.540 4.540 4.458 0.082 RESID 78 (L): C 177.855 177.855 176.178 1.677 RESID 78 (L): CA 54.020 54.020 53.386 0.634 RESID 78 (L): CB 46.643 46.643 46.144 0.499 RESID 78 (L): H 7.077 7.077 8.387 -1.310 RESID 79 (D): N 123.675 123.675 119.245 4.430 RESID 79 (D): HA 4.452 4.452 4.715 -0.263 RESID 79 (D): C 177.872 177.872 177.267 0.605 RESID 79 (D): CA 57.458 57.458 55.978 1.480 RESID 79 (D): CB 40.739 40.739 41.478 -0.739 RESID 79 (D): H 8.783 8.783 8.570 0.213 RESID 80 (E): N 115.578 115.578 118.272 -2.694 RESID 80 (E): HA 4.156 4.156 4.103 0.053 RESID 80 (E): C 175.108 175.108 176.290 -1.182 RESID 80 (E): CA 56.661 56.661 57.882 -1.221 RESID 80 (E): CB 28.604 28.604 29.659 -1.055 RESID 80 (E): H 9.146 9.146 8.193 0.953 RESID 81 (C): N 125.642 125.642 119.120 6.522 RESID 81 (C): HA 4.814 4.814 4.631 0.183 RESID 81 (C): C 175.453 175.453 173.507 1.946 RESID 81 (C): CA 56.298 56.298 56.813 -0.515 RESID 81 (C): CB 30.378 30.378 27.214 3.164 RESID 81 (C): H 7.146 7.146 7.638 -0.492 RESID 82 (P): HA 4.311 4.311 4.138 0.173 RESID 82 (P): CA 64.536 64.536 63.793 0.743 RESID 82 (P): CB 32.069 32.069 31.660 0.409 RESID 83 (H): N 124.416 124.416 121.942 2.474 RESID 83 (H): HA 4.511 4.511 4.422 0.089 RESID 83 (H): C 178.820 178.820 177.277 1.543 RESID 83 (H): CA 59.042 59.042 57.143 1.899 RESID 83 (H): CB 28.921 28.921 30.052 -1.131 RESID 83 (H): H 8.936 8.936 8.160 0.776 RESID 84 (S): N 129.973 129.973 118.985 10.988 RESID 84 (S): HA 4.152 4.152 4.072 0.080 RESID 84 (S): C 175.397 175.397 175.491 -0.094 RESID 84 (S): CA 63.873 63.873 62.041 1.832 RESID 84 (S): CB 65.516 65.516 62.746 2.770 RESID 84 (S): H 11.408 11.408 9.151 2.257 RESID 85 (Q): N 118.214 118.214 119.710 -1.496 RESID 85 (Q): HA 3.701 3.701 4.167 -0.466 RESID 85 (Q): C 178.213 178.213 177.669 0.544 RESID 85 (Q): CA 58.201 58.201 58.110 0.091 RESID 85 (Q): CB 27.294 27.294 28.051 -0.757 RESID 85 (Q): H 8.192 8.192 8.029 0.163 RESID 86 (A): N 121.790 121.790 123.168 -1.378 RESID 86 (A): HA 4.099 4.099 4.169 -0.070 RESID 86 (A): C 180.512 180.512 179.487 1.025 RESID 86 (A): CA 54.742 54.742 54.856 -0.114 RESID 86 (A): CB 18.559 18.559 18.424 0.135 RESID 86 (A): H 7.748 7.748 8.203 -0.455 RESID 87 (L): N 118.528 118.528 118.990 -0.462 RESID 87 (L): HA 4.076 4.076 4.288 -0.212 RESID 87 (L): CA 57.266 57.266 56.612 0.653 RESID 87 (L): CB 41.947 41.947 41.942 0.005 RESID 87 (L): H 7.918 7.918 7.742 0.176 RESID 88 (K): N 120.398 120.398 120.133 0.265 RESID 88 (K): H 7.932 7.932 7.828 0.104 RESID 89 (K): N 115.219 115.219 119.213 -3.994 RESID 89 (K): HA 3.790 3.790 4.058 -0.268 RESID 89 (K): C 178.614 178.614 179.077 -0.463 RESID 89 (K): CA 59.308 59.308 59.529 -0.221 RESID 89 (K): CB 32.530 32.530 32.300 0.230 RESID 89 (K): H 6.889 6.889 7.706 -0.817 RESID 90 (V): N 110.991 110.991 119.842 -8.851 RESID 90 (V): HA 4.049 4.049 3.845 0.204 RESID 90 (V): C 178.054 178.054 177.303 0.751 RESID 90 (V): CA 64.467 64.467 64.714 -0.247 RESID 90 (V): CB 31.625 31.625 31.365 0.260 RESID 90 (V): H 6.748 6.748 7.372 -0.624 RESID 91 (F): N 124.010 124.010 121.476 2.534 RESID 91 (F): HA 3.829 3.829 4.198 -0.369 RESID 91 (F): C 177.496 177.496 175.888 1.608 RESID 91 (F): CA 61.854 61.854 61.240 0.614 RESID 91 (F): CB 41.828 41.828 39.121 2.707 RESID 91 (F): H 8.722 8.722 8.397 0.325 RESID 92 (A): N 118.444 118.444 119.304 -0.860 RESID 92 (A): HA 4.185 4.185 4.044 0.141 RESID 92 (A): C 180.660 180.660 178.353 2.307 RESID 92 (A): CA 54.288 54.288 53.801 0.487 RESID 92 (A): CB 18.487 18.487 18.886 -0.399 RESID 92 (A): H 8.695 8.695 7.949 0.746 RESID 93 (E): N 112.263 112.263 118.122 -5.859 RESID 93 (E): HA 4.156 4.156 4.157 -0.001 RESID 93 (E): C 175.641 175.641 177.061 -1.420 RESID 93 (E): CA 55.883 55.883 57.889 -2.006 RESID 93 (E): CB 30.495 30.495 30.558 -0.063 RESID 93 (E): H 7.108 7.108 7.839 -0.731 RESID 94 (N): N 120.422 120.422 119.449 0.973 RESID 94 (N): HA 4.590 4.590 4.874 -0.284 RESID 94 (N): C 174.151 174.151 175.071 -0.920 RESID 94 (N): CA 54.056 54.056 52.601 1.455 RESID 94 (N): CB 38.723 38.723 38.283 0.440 RESID 94 (N): H 7.269 7.269 8.321 -1.052 RESID 95 (K): N 127.497 127.497 124.399 3.098 RESID 95 (K): HA 3.770 3.770 3.869 -0.099 RESID 95 (K): C 178.959 178.959 177.888 1.071 RESID 95 (K): CA 59.337 59.337 59.888 -0.551 RESID 95 (K): CB 32.170 32.170 32.339 -0.169 RESID 95 (K): H 8.672 8.672 8.491 0.181 RESID 96 (E): N 119.409 119.409 119.207 0.202 RESID 96 (E): HA 3.984 3.984 4.057 -0.073 RESID 96 (E): C 179.574 179.574 178.824 0.750 RESID 96 (E): CA 59.955 59.955 59.234 0.721 RESID 96 (E): CB 29.246 29.246 29.270 -0.024 RESID 96 (E): H 7.988 7.988 8.735 -0.747 RESID 97 (I): N 122.621 122.621 119.933 2.688 RESID 97 (I): HA 3.224 3.224 3.782 -0.558 RESID 97 (I): C 177.158 177.158 177.743 -0.585 RESID 97 (I): CA 65.787 65.787 64.395 1.392 RESID 97 (I): CB 37.710 37.710 37.930 -0.220 RESID 97 (I): H 8.484 8.484 7.440 1.044 RESID 98 (Q): N 115.619 115.619 119.717 -4.098 RESID 98 (Q): HA 3.481 3.481 3.081 0.400 RESID 98 (Q): C 178.097 178.097 178.043 0.054 RESID 98 (Q): CA 58.601 58.601 59.058 -0.457 RESID 98 (Q): CB 28.834 28.834 28.228 0.606 RESID 98 (Q): H 8.046 8.046 7.674 0.372 RESID 99 (K): N 116.464 116.464 119.931 -3.467 RESID 99 (K): HA 4.125 4.125 4.267 -0.142 RESID 99 (K): C 179.740 179.740 179.187 0.553 RESID 99 (K): CA 57.955 57.955 58.565 -0.610 RESID 99 (K): CB 32.054 32.054 31.949 0.105 RESID 99 (K): H 7.578 7.578 8.141 -0.563 RESID 100 (L): N 122.576 122.576 119.534 3.042 RESID 100 (L): HA 4.128 4.128 4.301 -0.173 RESID 100 (L): C 178.481 178.481 178.743 -0.262 RESID 100 (L): CA 57.044 57.044 57.629 -0.585 RESID 100 (L): CB 41.883 41.883 41.255 0.628 RESID 100 (L): H 7.916 7.916 7.612 0.304 RESID 101 (A): N 119.534 119.534 121.316 -1.782 RESID 101 (A): HA 3.810 3.810 4.541 -0.731 RESID 101 (A): C 177.520 177.520 180.217 -2.697 RESID 101 (A): CA 54.772 54.772 54.344 0.428 RESID 101 (A): CB 17.737 17.737 19.472 -1.735 RESID 101 (A): H 8.511 8.511 7.734 0.777 RESID 102 (E): N 113.081 113.081 117.723 -4.642 RESID 102 (E): HA 4.113 4.113 4.110 0.003 RESID 102 (E): C 178.295 178.295 177.721 0.574 RESID 102 (E): CA 58.285 58.285 58.656 -0.371 RESID 102 (E): CB 29.952 29.952 29.095 0.857 RESID 102 (E): H 7.039 7.039 8.400 -1.361 RESID 103 (Q): N 116.244 116.244 117.733 -1.489 RESID 103 (Q): HA 4.107 4.107 4.131 -0.024 RESID 103 (Q): C 173.173 173.173 175.202 -2.029 RESID 103 (Q): CA 56.094 56.094 57.350 -1.256 RESID 103 (Q): CB 28.703 28.703 29.574 -0.871 RESID 103 (Q): H 8.167 8.167 7.703 0.464 RESID 104 (F): N 116.822 116.822 116.126 0.696 RESID 104 (F): HA 4.645 4.645 4.702 -0.057 RESID 104 (F): C 177.346 177.346 175.828 1.518 RESID 104 (F): CA 57.254 57.254 57.266 -0.012 RESID 104 (F): CB 40.897 40.897 41.022 -0.125 RESID 104 (F): H 7.633 7.633 7.385 0.248 RESID 105 (V): N 120.799 120.799 119.707 1.092 RESID 105 (V): HA 3.867 3.867 4.116 -0.249 RESID 105 (V): C 174.191 174.191 175.009 -0.818 RESID 105 (V): CA 63.450 63.450 61.988 1.462 RESID 105 (V): CB 31.566 31.566 32.069 -0.503 RESID 105 (V): H 8.943 8.943 8.553 0.390 RESID 106 (L): N 129.105 129.105 126.873 2.232 RESID 106 (L): HA 4.850 4.850 4.593 0.257 RESID 106 (L): CA 53.854 53.854 53.655 0.199 RESID 106 (L): CB 44.478 44.478 44.448 0.030 RESID 106 (L): H 8.432 8.432 8.357 0.075 RESID 107 (L): N 123.682 123.682 122.341 1.341 RESID 107 (L): H 8.298 8.298 8.334 -0.036 RESID 108 (N): N 125.520 125.520 122.181 3.339 RESID 108 (N): CA 51.631 51.631 52.271 -0.640 RESID 108 (N): CB 41.484 41.484 38.561 2.923 RESID 108 (N): H 9.761 9.761 7.946 1.815 RESID 109 (L): N 122.070 122.070 117.182 4.888 RESID 109 (L): H 8.563 8.563 7.262 1.301 RESID 110 (V): HA 5.100 5.100 4.247 0.853 RESID 110 (V): CA 59.157 59.157 62.149 -2.992 RESID 111 (Y): N 120.641 120.641 120.291 0.350 RESID 111 (Y): HA 4.569 4.569 4.633 -0.064 RESID 111 (Y): C 175.393 175.393 175.500 -0.107 RESID 111 (Y): CA 57.736 57.736 57.765 -0.029 RESID 111 (Y): CB 39.426 39.426 38.690 0.736 RESID 111 (Y): H 8.255 8.255 7.817 0.438 RESID 114 (T): HA 4.180 4.180 4.094 0.086 RESID 114 (T): CA 61.295 61.295 62.822 -1.527 RESID 114 (T): CB 68.683 68.683 69.007 -0.324 RESID 115 (D): N 121.026 121.026 126.275 -5.249 RESID 115 (D): C 177.959 177.959 176.395 1.564 RESID 115 (D): CA 53.276 53.276 53.325 -0.049 RESID 115 (D): H 7.746 7.746 8.039 -0.293 RESID 116 (K): N 129.056 129.056 126.441 2.615 RESID 116 (K): HA 3.828 3.828 4.174 -0.346 RESID 116 (K): C 179.118 179.118 176.561 2.557 RESID 116 (K): CA 57.957 57.957 57.711 0.247 RESID 116 (K): CB 31.273 31.273 32.085 -0.812 RESID 116 (K): H 8.873 8.873 8.651 0.222 RESID 117 (H): N 116.887 116.887 118.720 -1.833 RESID 117 (H): HA 4.290 4.290 4.368 -0.078 RESID 117 (H): C 175.622 175.622 176.640 -1.018 RESID 117 (H): CA 57.865 57.865 58.607 -0.742 RESID 117 (H): CB 27.704 27.704 30.234 -2.530 RESID 117 (H): H 8.707 8.707 7.816 0.891 RESID 118 (L): N 113.733 113.733 118.677 -4.944 RESID 118 (L): HA 4.290 4.290 4.186 0.104 RESID 118 (L): C 175.949 175.949 176.023 -0.074 RESID 118 (L): CA 53.982 53.982 56.545 -2.563 RESID 118 (L): CB 41.734 41.734 42.976 -1.242 RESID 118 (L): H 7.332 7.332 7.945 -0.613 RESID 119 (S): N 111.979 111.979 110.249 1.730 RESID 119 (S): HA 4.632 4.632 4.904 -0.272 RESID 119 (S): C 173.830 173.830 172.857 0.973 RESID 119 (S): CA 55.581 55.581 55.184 0.397 RESID 119 (S): CB 62.367 62.367 63.962 -1.595 RESID 119 (S): H 7.268 7.268 7.535 -0.267 RESID 120 (P): HA 4.384 4.384 4.410 -0.026 RESID 120 (P): C 177.881 177.881 176.847 1.034 RESID 120 (P): CA 65.292 65.292 65.053 0.239 RESID 120 (P): CB 31.942 31.942 32.057 -0.115 RESID 121 (D): N 117.614 117.614 118.062 -0.448 RESID 121 (D): HA 4.960 4.960 4.786 0.174 RESID 121 (D): C 174.734 174.734 176.843 -2.109 RESID 121 (D): CA 51.999 51.999 53.234 -1.235 RESID 121 (D): CB 40.327 40.327 41.158 -0.831 RESID 121 (D): H 8.882 8.882 7.964 0.918 RESID 122 (G): N 106.815 106.815 108.513 -1.698 RESID 122 (G): C 173.401 173.401 174.803 -1.402 RESID 122 (G): CA 43.814 43.814 44.722 -0.908 RESID 122 (G): H 6.973 6.973 7.465 -0.492 RESID 123 (Q): N 118.319 118.319 117.152 1.167 RESID 123 (Q): HA 3.984 3.984 4.016 -0.032 RESID 123 (Q): C 174.141 174.141 174.890 -0.749 RESID 123 (Q): CA 54.717 54.717 55.542 -0.825 RESID 123 (Q): CB 27.267 27.267 27.787 -0.520 RESID 123 (Q): H 8.224 8.224 8.223 0.001 RESID 124 (Y): N 117.220 117.220 117.954 -0.734 RESID 124 (Y): HA 4.596 4.596 4.408 0.188 RESID 124 (Y): C 173.402 173.402 176.122 -2.720 RESID 124 (Y): CA 54.672 54.672 57.107 -2.435 RESID 124 (Y): CB 38.970 38.970 38.633 0.337 RESID 124 (Y): H 5.954 5.954 7.437 -1.483 RESID 125 (V): N 109.249 109.249 119.486 -10.237 RESID 125 (V): HA 4.572 4.572 3.948 0.624 RESID 125 (V): C 173.254 173.254 175.069 -1.815 RESID 125 (V): CA 57.982 57.982 63.401 -5.419 RESID 125 (V): CB 35.376 35.376 30.450 4.926 RESID 125 (V): H 8.303 8.303 8.457 -0.154 RESID 127 (R): HA 5.178 5.178 4.675 0.503 RESID 127 (R): CA 55.689 55.689 55.410 0.279 RESID 128 (I): N 127.696 127.696 127.634 0.062 RESID 128 (I): HA 5.088 5.088 4.714 0.374 RESID 128 (I): CA 61.063 61.063 60.595 0.468 RESID 128 (I): CB 39.101 39.101 38.134 0.967 RESID 128 (I): H 9.099 9.099 8.776 0.323 RESID 129 (M): N 122.683 122.683 125.404 -2.721 RESID 129 (M): C 174.006 174.006 174.050 -0.044 RESID 129 (M): CA 51.503 51.503 54.230 -2.727 RESID 129 (M): CB 34.764 34.764 37.471 -2.707 RESID 129 (M): H 8.496 8.496 8.273 0.223 RESID 130 (F): N 118.014 118.014 120.011 -1.997 RESID 130 (F): HA 5.589 5.589 4.794 0.795 RESID 130 (F): C 174.811 174.811 173.276 1.535 RESID 130 (F): CA 56.432 56.432 57.094 -0.662 RESID 130 (F): CB 41.941 41.941 42.810 -0.869 RESID 130 (F): H 8.573 8.573 8.378 0.195 RESID 131 (V): N 122.847 122.847 119.051 3.796 RESID 131 (V): HA 4.337 4.337 4.667 -0.330 RESID 131 (V): C 174.303 174.303 174.041 0.262 RESID 131 (V): CA 61.405 61.405 59.284 2.121 RESID 131 (V): CB 34.679 34.679 35.146 -0.467 RESID 131 (V): H 9.855 9.855 8.687 1.168 RESID 132 (D): N 128.042 128.042 121.801 6.241 RESID 132 (D): HA 4.883 4.883 4.933 -0.050 RESID 132 (D): C 174.958 174.958 176.397 -1.439 RESID 132 (D): CA 53.082 53.082 51.794 1.288 RESID 132 (D): CB 45.484 45.484 42.741 2.743 RESID 132 (D): H 8.399 8.399 8.042 0.357 RESID 133 (P): HA 4.566 4.566 4.287 0.279 RESID 133 (P): C 175.650 175.650 176.838 -1.188 RESID 133 (P): CA 65.207 65.207 64.044 1.163 RESID 133 (P): CB 31.858 31.858 31.799 0.059 RESID 134 (S): N 111.171 111.171 113.874 -2.703 RESID 134 (S): HA 4.122 4.122 4.284 -0.162 RESID 134 (S): C 175.303 175.303 174.747 0.556 RESID 134 (S): CA 60.237 60.237 59.990 0.247 RESID 134 (S): CB 64.471 64.471 62.913 1.558 RESID 134 (S): H 8.154 8.154 8.137 0.017 RESID 135 (L): N 118.112 118.112 116.027 2.085 RESID 135 (L): HA 3.683 3.683 4.003 -0.320 RESID 135 (L): C 175.886 175.886 176.049 -0.163 RESID 135 (L): CA 56.548 56.548 56.250 0.298 RESID 135 (L): CB 36.922 36.922 39.376 -2.454 RESID 135 (L): H 9.194 9.194 7.961 1.233 RESID 136 (T): N 116.048 116.048 107.322 8.726 RESID 136 (T): HA 4.191 4.191 4.573 -0.382 RESID 136 (T): C 173.771 173.771 172.928 0.843 RESID 136 (T): CA 62.123 62.123 59.673 2.450 RESID 136 (T): CB 70.407 70.407 72.035 -1.628 RESID 136 (T): H 7.022 7.022 7.333 -0.311 RESID 137 (V): N 129.098 129.098 120.699 8.399 RESID 137 (V): HA 3.874 3.874 4.255 -0.381 RESID 137 (V): C 177.079 177.079 175.173 1.906 RESID 137 (V): CA 64.163 64.163 62.667 1.496 RESID 137 (V): CB 31.858 31.858 32.916 -1.058 RESID 137 (V): H 9.039 9.039 8.549 0.490 RESID 138 (R): N 128.421 128.421 129.000 -0.579 RESID 138 (R): HA 4.724 4.724 4.554 0.170 RESID 138 (R): C 177.315 177.315 174.499 2.816 RESID 138 (R): CA 50.845 50.845 55.072 -4.227 RESID 138 (R): CB 25.210 25.210 29.865 -4.655 RESID 138 (R): H 9.355 9.355 8.593 0.762 RESID 139 (A): N 130.638 130.638 125.281 5.357 RESID 139 (A): HA 4.128 4.128 4.291 -0.163 RESID 139 (A): C 170.819 170.819 174.074 -3.255 RESID 139 (A): CA 53.517 53.517 52.379 1.138 RESID 139 (A): CB 18.047 18.047 20.735 -2.688 RESID 139 (A): H 8.340 8.340 7.584 0.756 RESID 140 (D): N 113.599 113.599 118.482 -4.883 RESID 140 (D): HA 4.356 4.356 5.069 -0.713 RESID 140 (D): C 175.173 175.173 174.417 0.756 RESID 140 (D): CA 54.097 54.097 53.575 0.521 RESID 140 (D): CB 39.219 39.219 42.467 -3.248 RESID 140 (D): H 9.653 9.653 8.388 1.265 RESID 141 (I): N 122.867 122.867 124.139 -1.272 RESID 141 (I): HA 4.332 4.332 4.433 -0.101 RESID 141 (I): C 174.778 174.778 175.058 -0.280 RESID 141 (I): CA 62.464 62.464 60.229 2.235 RESID 141 (I): CB 36.210 36.210 41.596 -5.386 RESID 141 (I): H 7.541 7.541 8.158 -0.617 RESID 142 (T): N 117.525 117.525 117.847 -0.322 RESID 142 (T): HA 4.721 4.721 4.700 0.021 RESID 142 (T): C 175.898 175.898 174.437 1.461 RESID 142 (T): CA 59.199 59.199 60.942 -1.743 RESID 142 (T): CB 71.817 71.817 70.584 1.233 RESID 142 (T): H 7.816 7.816 8.351 -0.535 RESID 143 (G): N 109.853 109.853 108.795 1.058 RESID 143 (G): C 174.389 174.389 174.687 -0.298 RESID 143 (G): CA 44.291 44.291 44.152 0.139 RESID 143 (G): H 8.891 8.891 8.431 0.460 RESID 144 (R): N 116.076 116.076 120.874 -4.798 RESID 144 (R): HA 4.006 4.006 4.134 -0.128 RESID 144 (R): C 176.521 176.521 175.275 1.246 RESID 144 (R): CA 55.989 55.989 57.278 -1.288 RESID 144 (R): CB 30.851 30.851 30.543 0.308 RESID 144 (R): H 8.108 8.108 8.641 -0.533 RESID 145 (Y): N 123.010 123.010 116.962 6.048 RESID 145 (Y): HA 4.506 4.506 4.633 -0.127 RESID 145 (Y): C 178.395 178.395 175.238 3.157 RESID 145 (Y): CA 57.217 57.217 56.758 0.459 RESID 145 (Y): CB 37.232 37.232 40.768 -3.536 RESID 145 (Y): H 8.825 8.825 7.925 0.900 RESID 146 (S): N 120.152 120.152 116.279 3.873 RESID 146 (S): HA 3.948 3.948 4.505 -0.557 RESID 146 (S): C 174.939 174.939 173.941 0.998 RESID 146 (S): CA 60.850 60.850 58.491 2.359 RESID 146 (S): CB 62.776 62.776 63.835 -1.059 RESID 146 (S): H 8.616 8.616 8.767 -0.151 RESID 147 (N): N 116.146 116.146 120.082 -3.936 RESID 147 (N): HA 4.558 4.558 4.682 -0.124 RESID 147 (N): C 173.693 173.693 175.353 -1.660 RESID 147 (N): CA 53.209 53.209 53.842 -0.633 RESID 147 (N): CB 37.534 37.534 38.287 -0.753 RESID 147 (N): H 8.374 8.374 8.195 0.179 RESID 148 (R): N 121.673 121.673 121.175 0.498 RESID 148 (R): HA 4.226 4.226 4.324 -0.098 RESID 148 (R): C 176.358 176.358 175.204 1.154 RESID 148 (R): CA 55.251 55.251 55.360 -0.109 RESID 148 (R): CB 30.973 30.973 30.897 0.076 RESID 148 (R): H 6.782 6.782 8.064 -1.282 RESID 149 (L): N 125.966 125.966 121.923 4.043 RESID 149 (L): HA 3.776 3.776 4.490 -0.714 RESID 149 (L): C 175.787 175.787 176.859 -1.072 RESID 149 (L): CA 57.640 57.640 54.417 3.223 RESID 149 (L): CB 43.153 43.153 43.208 -0.055 RESID 149 (L): H 9.976 9.976 8.388 1.588 RESID 150 (Y): N 115.137 115.137 115.640 -0.503 RESID 150 (Y): HA 4.947 4.947 4.608 0.339 RESID 150 (Y): C 174.449 174.449 174.064 0.385 RESID 150 (Y): CA 55.986 55.986 56.258 -0.272 RESID 150 (Y): CB 38.660 38.660 37.202 1.458 RESID 150 (Y): H 8.272 8.272 7.591 0.681 RESID 151 (A): N 121.349 121.349 129.327 -7.978 RESID 151 (A): HA 5.086 5.086 4.501 0.585 RESID 151 (A): C 177.541 177.541 175.442 2.099 RESID 151 (A): CA 51.614 51.614 51.276 0.338 RESID 151 (A): CB 21.262 21.262 21.501 -0.239 RESID 151 (A): H 7.515 7.515 8.267 -0.752 RESID 152 (Y): N 115.287 115.287 113.522 1.765 RESID 152 (Y): HA 4.693 4.693 4.757 -0.064 RESID 152 (Y): C 173.749 173.749 175.025 -1.276 RESID 152 (Y): CA 58.142 58.142 58.493 -0.351 RESID 152 (Y): CB 42.827 42.827 39.346 3.481 RESID 152 (Y): H 6.916 6.916 9.328 -2.412 RESID 153 (E): N 122.624 122.624 122.044 0.580 RESID 153 (E): HA 4.951 4.951 4.255 0.696 RESID 153 (E): C 175.895 175.895 175.503 0.392 RESID 153 (E): CA 54.029 54.029 54.158 -0.129 RESID 153 (E): CB 29.513 29.513 28.977 0.535 RESID 153 (E): H 9.508 9.508 7.016 2.492 RESID 154 (P): HA 4.119 4.119 4.305 -0.186 RESID 154 (P): C 176.457 176.457 176.693 -0.236 RESID 154 (P): CA 66.240 66.240 64.910 1.329 RESID 154 (P): CB 31.682 31.682 31.901 -0.219 RESID 155 (A): N 114.721 114.721 118.724 -4.003 RESID 155 (A): HA 4.372 4.372 4.198 0.174 RESID 155 (A): C 178.528 178.528 178.036 0.492 RESID 155 (A): CA 53.148 53.148 53.737 -0.589 RESID 155 (A): CB 18.782 18.782 19.237 -0.455 RESID 155 (A): H 7.697 7.697 7.783 -0.086 RESID 156 (D): N 117.502 117.502 115.467 2.035 RESID 156 (D): HA 5.154 5.154 4.696 0.458 RESID 156 (D): C 176.756 176.756 177.305 -0.549 RESID 156 (D): CA 54.742 54.742 54.136 0.606 RESID 156 (D): CB 42.326 42.326 41.143 1.183 RESID 156 (D): H 8.493 8.493 7.981 0.512 RESID 157 (T): N 111.372 111.372 112.980 -1.608 RESID 157 (T): HA 3.738 3.738 4.177 -0.439 RESID 157 (T): C 176.023 176.023 175.767 0.256 RESID 157 (T): CA 66.673 66.673 64.679 1.994 RESID 157 (T): CB 67.967 67.967 68.510 -0.543 RESID 157 (T): H 7.428 7.428 7.787 -0.359 RESID 158 (A): N 123.853 123.853 125.184 -1.331 RESID 158 (A): HA 4.133 4.133 4.144 -0.011 RESID 158 (A): C 179.987 179.987 179.332 0.655 RESID 158 (A): CA 55.545 55.545 54.848 0.697 RESID 158 (A): CB 17.458 17.458 17.936 -0.478 RESID 158 (A): H 8.663 8.663 8.182 0.480 RESID 159 (L): N 121.199 121.199 120.133 1.066 RESID 159 (L): HA 4.229 4.229 4.047 0.182 RESID 159 (L): C 178.342 178.342 178.406 -0.064 RESID 159 (L): CA 57.329 57.329 57.345 -0.016 RESID 159 (L): CB 41.956 41.956 41.932 0.024 RESID 159 (L): H 7.444 7.444 7.691 -0.247 RESID 160 (L): N 119.836 119.836 119.940 -0.104 RESID 160 (L): HA 3.963 3.963 3.972 -0.009 RESID 160 (L): C 178.168 178.168 178.828 -0.660 RESID 160 (L): CA 58.475 58.475 57.930 0.545 RESID 160 (L): CB 40.915 40.915 42.019 -1.104 RESID 160 (L): H 8.430 8.430 7.459 0.971 RESID 161 (L): N 120.046 120.046 119.958 0.088 RESID 161 (L): HA 4.000 4.000 3.926 0.074 RESID 161 (L): C 178.848 178.848 178.562 0.286 RESID 161 (L): CA 58.524 58.524 58.131 0.393 RESID 161 (L): CB 42.005 42.005 41.456 0.549 RESID 161 (L): H 8.127 8.127 8.116 0.011 RESID 162 (D): N 119.057 119.057 118.303 0.754 RESID 162 (D): HA 4.267 4.267 4.227 0.040 RESID 162 (D): C 179.299 179.299 178.629 0.670 RESID 162 (D): CA 57.699 57.699 57.604 0.095 RESID 162 (D): CB 40.564 40.564 40.875 -0.311 RESID 162 (D): H 7.872 7.872 8.497 -0.625 RESID 163 (N): N 122.268 122.268 118.162 4.106 RESID 163 (N): HA 4.423 4.423 4.542 -0.119 RESID 163 (N): C 177.256 177.256 177.601 -0.345 RESID 163 (N): CA 54.502 54.502 55.747 -1.245 RESID 163 (N): CB 36.821 36.821 38.631 -1.810 RESID 163 (N): H 8.711 8.711 8.290 0.421 RESID 164 (M): N 122.448 122.448 119.715 2.733 RESID 164 (M): HA 3.583 3.583 4.212 -0.629 RESID 164 (M): C 178.272 178.272 178.036 0.236 RESID 164 (M): CA 59.617 59.617 57.489 2.128 RESID 164 (M): CB 34.481 34.481 32.356 2.125 RESID 164 (M): H 8.704 8.704 8.356 0.348 RESID 165 (K): N 117.243 117.243 118.350 -1.107 RESID 165 (K): HA 3.869 3.869 3.911 -0.042 RESID 165 (K): C 180.050 180.050 178.634 1.416 RESID 165 (K): CA 60.517 60.517 59.263 1.254 RESID 165 (K): CB 31.836 31.836 32.385 -0.549 RESID 165 (K): H 7.767 7.767 7.767 0.000 RESID 166 (K): N 120.486 120.486 117.818 2.668 RESID 166 (K): HA 3.853 3.853 4.111 -0.258 RESID 166 (K): C 179.232 179.232 178.476 0.756 RESID 166 (K): CA 60.171 60.171 58.843 1.328 RESID 166 (K): CB 32.783 32.783 32.300 0.484 RESID 166 (K): H 7.914 7.914 7.651 0.263 RESID 167 (A): N 122.426 122.426 122.464 -0.038 RESID 167 (A): HA 3.625 3.625 4.597 -0.972 RESID 167 (A): C 177.616 177.616 178.515 -0.899 RESID 167 (A): CA 54.246 54.246 53.988 0.258 RESID 167 (A): CB 18.261 18.261 18.568 -0.307 RESID 167 (A): H 7.801 7.801 7.982 -0.181 RESID 168 (L): N 113.735 113.735 116.210 -2.475 RESID 168 (L): HA 3.747 3.747 3.450 0.297 RESID 168 (L): C 177.322 177.322 177.276 0.046 RESID 168 (L): CA 55.892 55.892 56.241 -0.349 RESID 168 (L): CB 42.159 42.159 41.809 0.351 RESID 168 (L): H 7.010 7.010 7.293 -0.283 RESID 169 (K): N 123.034 123.034 117.395 5.639 RESID 169 (K): HA 4.331 4.331 4.359 -0.028 RESID 169 (K): C 174.307 174.307 175.487 -1.180 RESID 169 (K): CA 55.382 55.382 56.330 -0.947 RESID 169 (K): CB 29.718 29.718 34.286 -4.569 RESID 169 (K): H 7.202 7.202 7.150 0.052 RESID 170 (L): N 120.490 120.490 118.648 1.842 RESID 170 (L): HA 3.980 3.980 4.492 -0.512 RESID 170 (L): C 178.427 178.427 173.994 4.433 RESID 170 (L): CA 54.884 54.884 53.917 0.967 RESID 170 (L): CB 40.903 40.903 46.024 -5.121 RESID 170 (L): H 7.334 7.334 7.920 -0.586 RESID 171 (L): N 120.084 120.084 120.343 -0.259 RESID 171 (L): HA 4.040 4.040 4.719 -0.679 RESID 171 (L): C 178.231 178.231 175.586 2.645 RESID 171 (L): CA 55.750 55.750 52.371 3.379 RESID 171 (L): CB 41.734 41.734 44.619 -2.885 RESID 171 (L): H 8.614 8.614 8.321 0.293 RESID 172 (K): N 121.059 121.059 120.038 1.021 RESID 172 (K): HA 4.333 4.333 4.693 -0.360 RESID 172 (K): C 174.388 174.388 175.104 -0.716 RESID 172 (K): CA 55.903 55.903 55.121 0.782 RESID 172 (K): CB 32.681 32.681 34.730 -2.049 RESID 172 (K): H 8.468 8.468 8.607 -0.139 RESID 173 (T): N 116.267 116.267 117.954 -1.687 RESID 173 (T): HA 4.261 4.261 4.506 -0.245 RESID 173 (T): C 174.267 174.267 173.231 1.036 RESID 173 (T): CA 61.867 61.867 61.688 0.179 RESID 173 (T): CB 69.848 69.848 70.813 -0.965 RESID 173 (T): H 8.095 8.095 8.426 -0.331 RESID 174 (E): N 123.648 123.648 129.178 -5.530 RESID 174 (E): HA 4.288 4.288 4.429 -0.141 RESID 174 (E): C 175.178 175.178 175.325 -0.147 RESID 174 (E): CA 56.205 56.205 55.812 0.393 RESID 174 (E): CB 30.353 30.353 29.900 0.453 RESID 174 (E): H 8.293 8.293 8.592 -0.299 N HA C CA CB H RESID 53 (I): ----- ----- ----- ----- -3.161 ----- RESID 58 (Y): ----- 0.257 -0.593 -1.837 -0.236 ----- RESID 59 (E): -2.679 ----- ----- 1.384 -0.333 0.425 RESID 60 (A): 0.131 ----- ----- 0.098 0.389 0.008 RESID 61 (A): 0.646 -0.088 ----- 0.320 1.140 0.853 RESID 62 (L): 0.822 -0.206 -7.844 0.270 0.334 0.920 RESID 63 (Y): -2.041 -0.118 1.961 0.468 -0.569 -0.145 RESID 64 (K): 0.840 -0.200 -2.521 0.406 0.448 0.059 RESID 65 (S): 4.671 -0.040 0.270 0.368 1.048 0.308 RESID 66 (K): -4.651 0.265 1.664 0.420 0.332 0.673 RESID 67 (T): -2.082 -0.235 0.289 0.848 0.583 0.391 RESID 68 (S): 1.355 -0.097 -0.385 0.976 0.628 0.532 RESID 69 (N): -8.539 -0.209 -1.154 -0.115 0.588 0.125 RESID 70 (K): -2.150 -0.027 ----- -0.784 1.084 0.010 RESID 71 (P): ----- 0.084 -3.313 -0.938 -0.644 ----- RESID 72 (L): -0.978 0.826 -0.252 -0.316 0.837 1.214 RESID 73 (M): 4.047 ----- -2.354 0.801 0.474 0.485 RESID 74 (I): 0.720 0.253 0.540 -0.395 2.394 -0.174 RESID 75 (I): -0.691 -0.329 0.337 0.882 3.405 0.176 RESID 76 (H): 1.313 ----- ----- 2.292 -3.783 1.229 RESID 77 (H): ----- 0.136 -1.269 -0.609 3.004 ----- RESID 78 (L): -4.541 0.082 1.677 0.634 0.499 -1.310 RESID 79 (D): 4.430 -0.263 0.605 1.480 -0.739 0.213 RESID 80 (E): -2.694 0.053 -1.182 -1.221 -1.055 0.953 RESID 81 (C): 6.522 0.183 1.946 -0.515 3.164 -0.492 RESID 82 (P): ----- 0.173 ----- 0.743 0.409 ----- RESID 83 (H): 2.474 0.089 1.543 1.899 -1.131 0.776 RESID 84 (S): 10.988 0.080 -0.094 1.832 2.770 2.257 RESID 85 (Q): -1.496 -0.466 0.544 0.091 -0.757 0.163 RESID 86 (A): -1.378 -0.070 1.025 -0.114 0.135 -0.455 RESID 87 (L): -0.462 -0.212 ----- 0.653 0.005 0.176 RESID 88 (K): 0.265 ----- ----- ----- ----- 0.104 RESID 89 (K): -3.994 -0.268 -0.463 -0.221 0.230 -0.817 RESID 90 (V): -8.851 0.204 0.751 -0.247 0.260 -0.624 RESID 91 (F): 2.534 -0.369 1.608 0.614 2.707 0.325 RESID 92 (A): -0.860 0.141 2.307 0.487 -0.399 0.746 RESID 93 (E): -5.859 -0.001 -1.420 -2.006 -0.063 -0.731 RESID 94 (N): 0.973 -0.284 -0.920 1.455 0.440 -1.052 RESID 95 (K): 3.098 -0.099 1.071 -0.551 -0.169 0.181 RESID 96 (E): 0.202 -0.073 0.750 0.721 -0.024 -0.747 RESID 97 (I): 2.688 -0.558 -0.585 1.392 -0.220 1.044 RESID 98 (Q): -4.098 0.400 0.054 -0.457 0.606 0.372 RESID 99 (K): -3.467 -0.142 0.553 -0.610 0.105 -0.563 RESID 100 (L): 3.042 -0.173 -0.262 -0.585 0.628 0.304 RESID 101 (A): -1.782 -0.731 -2.697 0.428 -1.735 0.777 RESID 102 (E): -4.642 0.003 0.574 -0.371 0.857 -1.361 RESID 103 (Q): -1.489 -0.024 -2.029 -1.256 -0.871 0.464 RESID 104 (F): 0.696 -0.057 1.518 -0.012 -0.125 0.248 RESID 105 (V): 1.092 -0.249 -0.818 1.462 -0.503 0.390 RESID 106 (L): 2.232 0.257 ----- 0.199 0.030 0.075 RESID 107 (L): 1.341 ----- ----- ----- ----- -0.036 RESID 108 (N): 3.339 ----- ----- -0.640 2.923 1.815 RESID 109 (L): 4.888 ----- ----- ----- ----- 1.301 RESID 110 (V): ----- 0.853 ----- -2.992 ----- ----- RESID 111 (Y): 0.350 -0.064 -0.107 -0.029 0.736 0.438 RESID 114 (T): ----- 0.086 ----- -1.527 -0.324 ----- RESID 115 (D): -5.249 ----- 1.564 -0.049 ----- -0.293 RESID 116 (K): 2.615 -0.346 2.557 0.247 -0.812 0.222 RESID 117 (H): -1.833 -0.078 -1.018 -0.742 -2.530 0.891 RESID 118 (L): -4.944 0.104 -0.074 -2.563 -1.242 -0.613 RESID 119 (S): 1.730 -0.272 0.973 0.397 -1.595 -0.267 RESID 120 (P): ----- -0.026 1.034 0.239 -0.115 ----- RESID 121 (D): -0.448 0.174 -2.109 -1.235 -0.831 0.918 RESID 122 (G): -1.698 ----- -1.402 -0.908 ----- -0.492 RESID 123 (Q): 1.167 -0.032 -0.749 -0.825 -0.520 0.001 RESID 124 (Y): -0.734 0.188 -2.720 -2.435 0.337 -1.483 RESID 125 (V): -10.237 0.624 -1.815 -5.419 4.926 -0.154 RESID 127 (R): ----- 0.503 ----- 0.279 ----- ----- RESID 128 (I): 0.062 0.374 ----- 0.468 0.967 0.323 RESID 129 (M): -2.721 ----- -0.044 -2.727 -2.707 0.223 RESID 130 (F): -1.997 0.795 1.535 -0.662 -0.869 0.195 RESID 131 (V): 3.796 -0.330 0.262 2.121 -0.467 1.168 RESID 132 (D): 6.241 -0.050 -1.439 1.288 2.743 0.357 RESID 133 (P): ----- 0.279 -1.188 1.163 0.059 ----- RESID 134 (S): -2.703 -0.162 0.556 0.247 1.558 0.017 RESID 135 (L): 2.085 -0.320 -0.163 0.298 -2.454 1.233 RESID 136 (T): 8.726 -0.382 0.843 2.450 -1.628 -0.311 RESID 137 (V): 8.399 -0.381 1.906 1.496 -1.058 0.490 RESID 138 (R): -0.579 0.170 2.816 -4.227 -4.655 0.762 RESID 139 (A): 5.357 -0.163 -3.255 1.138 -2.688 0.756 RESID 140 (D): -4.883 -0.713 0.756 0.521 -3.248 1.265 RESID 141 (I): -1.272 -0.101 -0.280 2.235 -5.386 -0.617 RESID 142 (T): -0.322 0.021 1.461 -1.743 1.233 -0.535 RESID 143 (G): 1.058 ----- -0.298 0.139 ----- 0.460 RESID 144 (R): -4.798 -0.128 1.246 -1.288 0.308 -0.533 RESID 145 (Y): 6.048 -0.127 3.157 0.459 -3.536 0.900 RESID 146 (S): 3.873 -0.557 0.998 2.359 -1.059 -0.151 RESID 147 (N): -3.936 -0.124 -1.660 -0.633 -0.753 0.179 RESID 148 (R): 0.498 -0.098 1.154 -0.109 0.076 -1.282 RESID 149 (L): 4.043 -0.714 -1.072 3.223 -0.055 1.588 RESID 150 (Y): -0.503 0.339 0.385 -0.272 1.458 0.681 RESID 151 (A): -7.978 0.585 2.099 0.338 -0.239 -0.752 RESID 152 (Y): 1.765 -0.064 -1.276 -0.351 3.481 -2.412 RESID 153 (E): 0.580 0.696 0.392 -0.129 0.535 2.492 RESID 154 (P): ----- -0.186 -0.236 1.329 -0.219 ----- RESID 155 (A): -4.003 0.174 0.492 -0.589 -0.455 -0.086 RESID 156 (D): 2.035 0.458 -0.549 0.606 1.183 0.512 RESID 157 (T): -1.608 -0.439 0.256 1.994 -0.543 -0.359 RESID 158 (A): -1.331 -0.011 0.655 0.697 -0.478 0.480 RESID 159 (L): 1.066 0.182 -0.064 -0.016 0.024 -0.247 RESID 160 (L): -0.104 -0.009 -0.660 0.545 -1.104 0.971 RESID 161 (L): 0.088 0.074 0.286 0.393 0.549 0.011 RESID 162 (D): 0.754 0.040 0.670 0.095 -0.311 -0.625 RESID 163 (N): 4.106 -0.119 -0.345 -1.245 -1.810 0.421 RESID 164 (M): 2.733 -0.629 0.236 2.128 2.125 0.348 RESID 165 (K): -1.107 -0.042 1.416 1.254 -0.549 0.000 RESID 166 (K): 2.668 -0.258 0.756 1.328 0.484 0.263 RESID 167 (A): -0.038 -0.972 -0.899 0.258 -0.307 -0.181 RESID 168 (L): -2.475 0.297 0.046 -0.349 0.351 -0.283 RESID 169 (K): 5.639 -0.028 -1.180 -0.947 -4.569 0.052 RESID 170 (L): 1.842 -0.512 4.433 0.967 -5.121 -0.586 RESID 171 (L): -0.259 -0.679 2.645 3.379 -2.885 0.293 RESID 172 (K): 1.021 -0.360 -0.716 0.782 -2.049 -0.139 RESID 173 (T): -1.687 -0.245 1.036 0.179 -0.965 -0.331 RESID 174 (E): -5.530 -0.141 -0.147 0.393 0.453 -0.299 DATA CS_STAT_INFO N RMS: 3.660 ppm Count: 105 Average Difference: -0.008 +/- 3.678 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 107 Average Difference: 0.061 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.619 ppm Count: 98 Average Difference: -0.047 +/- 1.627 ppm DATA CS_STAT_INFO CA RMS: 1.353 ppm Count: 112 Average Difference: -0.103 +/- 1.355 ppm DATA CS_STAT_INFO CB RMS: 1.773 ppm Count: 108 Average Difference: 0.190 +/- 1.771 ppm DATA CS_STAT_INFO HN RMS: 0.783 ppm Count: 105 Average Difference: -0.152 +/- 0.772 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 52 (L): N 120.529 120.529 124.050 -3.521 RESID 52 (L): HA 4.317 4.317 4.309 0.008 RESID 52 (L): CA 53.456 53.456 55.390 -1.934 RESID 52 (L): CB 42.494 42.494 43.196 -0.702 RESID 52 (L): H 7.103 7.103 8.441 -1.338 RESID 53 (I): CB 36.458 36.458 36.191 0.267 RESID 58 (Y): HA 4.359 4.359 4.020 0.339 RESID 58 (Y): C 176.387 176.387 176.206 0.181 RESID 58 (Y): CA 59.597 59.597 61.333 -1.736 RESID 58 (Y): CB 38.572 38.572 38.358 0.214 RESID 59 (E): N 117.335 117.335 118.400 -1.065 RESID 59 (E): CA 60.871 60.871 59.285 1.586 RESID 59 (E): CB 28.494 28.494 28.250 0.243 RESID 59 (E): H 9.191 9.191 8.658 0.533 RESID 60 (A): N 120.861 120.861 121.363 -0.502 RESID 60 (A): CA 54.555 54.555 54.518 0.037 RESID 60 (A): CB 18.528 18.528 18.216 0.312 RESID 60 (A): H 7.688 7.688 7.562 0.126 RESID 61 (A): N 123.402 123.402 122.574 0.828 RESID 61 (A): HA 3.900 3.900 3.944 -0.044 RESID 61 (A): CA 55.346 55.346 55.017 0.329 RESID 61 (A): CB 19.104 19.104 18.256 0.848 RESID 61 (A): H 8.225 8.225 7.373 0.852 RESID 62 (L): N 118.742 118.742 118.864 -0.122 RESID 62 (L): HA 3.700 3.700 3.766 -0.066 RESID 62 (L): C 171.911 171.911 178.965 -7.054 RESID 62 (L): CA 57.654 57.654 58.065 -0.411 RESID 62 (L): CB 41.905 41.905 41.410 0.495 RESID 62 (L): H 8.336 8.336 7.411 0.925 RESID 63 (Y): N 117.594 117.594 119.143 -1.549 RESID 63 (Y): HA 4.007 4.007 3.967 0.040 RESID 63 (Y): C 179.075 179.075 177.443 1.632 RESID 63 (Y): CA 61.769 61.769 61.795 -0.027 RESID 63 (Y): CB 38.071 38.071 38.375 -0.304 RESID 63 (Y): H 7.279 7.279 7.513 -0.234 RESID 64 (K): N 121.077 121.077 119.734 1.343 RESID 64 (K): HA 3.663 3.663 3.834 -0.171 RESID 64 (K): C 176.394 176.394 179.405 -3.011 RESID 64 (K): CA 59.230 59.230 59.662 -0.432 RESID 64 (K): CB 32.573 32.573 32.298 0.275 RESID 64 (K): H 8.472 8.472 8.552 -0.080 RESID 65 (S): N 117.933 117.933 116.287 1.646 RESID 65 (S): HA 4.160 4.160 4.273 -0.113 RESID 65 (S): C 176.518 176.518 176.294 0.224 RESID 65 (S): CA 61.706 61.706 61.751 -0.045 RESID 65 (S): CB 64.022 64.022 63.075 0.947 RESID 65 (S): H 8.500 8.500 8.526 -0.026 RESID 66 (K): N 117.248 117.248 120.613 -3.365 RESID 66 (K): HA 4.301 4.301 4.044 0.257 RESID 66 (K): C 179.721 179.721 178.372 1.349 RESID 66 (K): CA 59.165 59.165 58.925 0.240 RESID 66 (K): CB 32.372 32.372 32.199 0.173 RESID 66 (K): H 8.020 8.020 7.854 0.166 RESID 67 (T): N 109.772 109.772 112.744 -2.972 RESID 67 (T): HA 3.883 3.883 4.175 -0.292 RESID 67 (T): C 176.237 176.237 175.321 0.916 RESID 67 (T): CA 64.813 64.813 64.528 0.285 RESID 67 (T): CB 69.445 69.445 68.781 0.664 RESID 67 (T): H 7.844 7.844 7.384 0.460 RESID 68 (S): N 115.610 115.610 114.568 1.042 RESID 68 (S): HA 4.369 4.369 4.446 -0.077 RESID 68 (S): C 174.628 174.628 174.634 -0.006 RESID 68 (S): CA 59.242 59.242 58.654 0.588 RESID 68 (S): CB 65.166 65.166 64.339 0.827 RESID 68 (S): H 8.047 8.047 7.266 0.781 RESID 69 (N): N 110.215 110.215 117.193 -6.978 RESID 69 (N): HA 4.181 4.181 4.384 -0.203 RESID 69 (N): C 173.253 173.253 174.295 -1.042 RESID 69 (N): CA 54.302 54.302 54.514 -0.212 RESID 69 (N): CB 38.506 38.506 36.752 1.754 RESID 69 (N): H 8.061 8.061 8.138 -0.077 RESID 70 (K): N 117.312 117.312 118.637 -1.325 RESID 70 (K): HA 4.676 4.676 4.757 -0.081 RESID 70 (K): CA 53.385 53.385 53.705 -0.320 RESID 70 (K): CB 34.049 34.049 33.350 0.699 RESID 70 (K): H 7.589 7.589 7.705 -0.116 RESID 71 (P): HA 4.371 4.371 4.405 -0.034 RESID 71 (P): C 172.189 172.189 175.882 -3.693 RESID 71 (P): CA 62.356 62.356 63.434 -1.078 RESID 71 (P): CB 31.785 31.785 32.368 -0.583 RESID 72 (L): N 122.894 122.894 123.172 -0.278 RESID 72 (L): HA 5.392 5.392 4.756 0.636 RESID 72 (L): C 174.422 174.422 175.524 -1.102 RESID 72 (L): CA 52.656 52.656 54.013 -1.357 RESID 72 (L): CB 45.220 45.220 43.361 1.859 RESID 72 (L): H 8.936 8.936 8.107 0.829 RESID 73 (M): N 128.922 128.922 124.965 3.957 RESID 73 (M): C 172.488 172.488 174.517 -2.029 RESID 73 (M): CA 54.806 54.806 54.321 0.485 RESID 73 (M): CB 35.127 35.127 34.597 0.530 RESID 73 (M): H 8.965 8.965 8.745 0.220 RESID 74 (I): N 124.016 124.016 127.983 -3.967 RESID 74 (I): HA 4.819 4.819 4.205 0.614 RESID 74 (I): C 175.018 175.018 174.130 0.888 RESID 74 (I): CA 59.688 59.688 61.088 -1.400 RESID 74 (I): CB 40.407 40.407 38.009 2.398 RESID 74 (I): H 8.727 8.727 8.347 0.380 RESID 75 (I): N 126.837 126.837 129.054 -2.217 RESID 75 (I): HA 4.038 4.038 4.407 -0.369 RESID 75 (I): C 175.282 175.282 173.419 1.863 RESID 75 (I): CA 60.408 60.408 59.800 0.609 RESID 75 (I): CB 40.028 40.028 39.997 0.031 RESID 75 (I): H 8.587 8.587 8.330 0.257 RESID 76 (H): N 128.633 128.633 128.223 0.410 RESID 76 (H): CA 56.453 56.453 55.729 0.724 RESID 76 (H): CB 29.368 29.368 33.408 -4.040 RESID 76 (H): H 9.145 9.145 7.911 1.234 RESID 77 (H): HA 4.822 4.822 4.871 -0.049 RESID 77 (H): C 170.942 170.942 173.594 -2.652 RESID 77 (H): CA 54.441 54.441 54.739 -0.298 RESID 77 (H): CB 34.768 34.768 33.268 1.500 RESID 78 (L): N 114.526 114.526 120.218 -5.692 RESID 78 (L): HA 4.540 4.540 4.722 -0.182 RESID 78 (L): C 177.855 177.855 176.182 1.673 RESID 78 (L): CA 54.020 54.020 53.208 0.812 RESID 78 (L): CB 46.643 46.643 45.680 0.963 RESID 78 (L): H 7.077 7.077 8.290 -1.213 RESID 79 (D): N 123.675 123.675 121.108 2.567 RESID 79 (D): HA 4.452 4.452 4.490 -0.038 RESID 79 (D): C 177.872 177.872 176.915 0.957 RESID 79 (D): CA 57.458 57.458 56.545 0.913 RESID 79 (D): CB 40.739 40.739 40.931 -0.192 RESID 79 (D): H 8.783 8.783 8.982 -0.199 RESID 80 (E): N 115.578 115.578 118.239 -2.661 RESID 80 (E): HA 4.156 4.156 4.252 -0.096 RESID 80 (E): C 175.108 175.108 175.932 -0.824 RESID 80 (E): CA 56.661 56.661 57.393 -0.732 RESID 80 (E): CB 28.604 28.604 29.430 -0.826 RESID 80 (E): H 9.146 9.146 8.404 0.742 RESID 81 (C): N 125.642 125.642 116.456 9.186 RESID 81 (C): HA 4.814 4.814 4.777 0.037 RESID 81 (C): C 175.453 175.453 172.420 3.033 RESID 81 (C): CA 56.298 56.298 55.060 1.238 RESID 81 (C): CB 30.378 30.378 28.374 2.004 RESID 81 (C): H 7.146 7.146 7.702 -0.556 RESID 82 (P): HA 4.311 4.311 4.049 0.262 RESID 82 (P): CA 64.536 64.536 63.550 0.986 RESID 82 (P): CB 32.069 32.069 31.909 0.160 RESID 83 (H): N 124.416 124.416 121.875 2.541 RESID 83 (H): HA 4.511 4.511 4.366 0.145 RESID 83 (H): C 178.820 178.820 176.983 1.837 RESID 83 (H): CA 59.042 59.042 56.548 2.494 RESID 83 (H): CB 28.921 28.921 30.091 -1.171 RESID 83 (H): H 8.936 8.936 8.061 0.875 RESID 84 (S): N 129.973 129.973 116.922 13.051 RESID 84 (S): HA 4.152 4.152 3.967 0.185 RESID 84 (S): C 175.397 175.397 175.614 -0.217 RESID 84 (S): CA 63.873 63.873 61.846 2.027 RESID 84 (S): CB 65.516 65.516 63.300 2.216 RESID 84 (S): H 11.408 11.408 8.958 2.450 RESID 85 (Q): N 118.214 118.214 119.103 -0.889 RESID 85 (Q): HA 3.701 3.701 4.141 -0.440 RESID 85 (Q): C 178.213 178.213 177.500 0.713 RESID 85 (Q): CA 58.201 58.201 58.006 0.195 RESID 85 (Q): CB 27.294 27.294 28.073 -0.779 RESID 85 (Q): H 8.192 8.192 7.930 0.262 RESID 86 (A): N 121.790 121.790 123.503 -1.713 RESID 86 (A): HA 4.099 4.099 4.013 0.086 RESID 86 (A): C 180.512 180.512 179.611 0.901 RESID 86 (A): CA 54.742 54.742 54.684 0.058 RESID 86 (A): CB 18.559 18.559 18.198 0.361 RESID 86 (A): H 7.748 7.748 7.675 0.073 RESID 87 (L): N 118.528 118.528 117.061 1.467 RESID 87 (L): HA 4.076 4.076 3.909 0.167 RESID 87 (L): CA 57.266 57.266 56.316 0.951 RESID 87 (L): CB 41.947 41.947 40.986 0.961 RESID 87 (L): H 7.918 7.918 7.498 0.420 RESID 88 (K): N 120.398 120.398 120.340 0.058 RESID 88 (K): H 7.932 7.932 7.406 0.526 RESID 89 (K): N 115.219 115.219 118.758 -3.539 RESID 89 (K): HA 3.790 3.790 4.059 -0.269 RESID 89 (K): C 178.614 178.614 179.063 -0.449 RESID 89 (K): CA 59.308 59.308 59.621 -0.313 RESID 89 (K): CB 32.530 32.530 32.474 0.056 RESID 89 (K): H 6.889 6.889 7.699 -0.810 RESID 90 (V): N 110.991 110.991 117.506 -6.515 RESID 90 (V): HA 4.049 4.049 3.958 0.091 RESID 90 (V): C 178.054 178.054 177.711 0.343 RESID 90 (V): CA 64.467 64.467 65.549 -1.082 RESID 90 (V): CB 31.625 31.625 31.122 0.503 RESID 90 (V): H 6.748 6.748 7.187 -0.439 RESID 91 (F): N 124.010 124.010 119.987 4.023 RESID 91 (F): HA 3.829 3.829 4.385 -0.556 RESID 91 (F): C 177.496 177.496 177.012 0.484 RESID 91 (F): CA 61.854 61.854 59.367 2.486 RESID 91 (F): CB 41.828 41.828 37.465 4.363 RESID 91 (F): H 8.722 8.722 8.658 0.064 RESID 92 (A): N 118.444 118.444 119.004 -0.560 RESID 92 (A): HA 4.185 4.185 4.227 -0.042 RESID 92 (A): C 180.660 180.660 178.475 2.185 RESID 92 (A): CA 54.288 54.288 53.859 0.429 RESID 92 (A): CB 18.487 18.487 18.874 -0.387 RESID 92 (A): H 8.695 8.695 7.598 1.097 RESID 93 (E): N 112.263 112.263 118.730 -6.467 RESID 93 (E): HA 4.156 4.156 4.207 -0.051 RESID 93 (E): C 175.641 175.641 177.267 -1.626 RESID 93 (E): CA 55.883 55.883 57.959 -2.076 RESID 93 (E): CB 30.495 30.495 30.498 -0.003 RESID 93 (E): H 7.108 7.108 7.816 -0.708 RESID 94 (N): N 120.422 120.422 120.213 0.209 RESID 94 (N): HA 4.590 4.590 4.884 -0.294 RESID 94 (N): C 174.151 174.151 175.304 -1.153 RESID 94 (N): CA 54.056 54.056 52.676 1.380 RESID 94 (N): CB 38.723 38.723 38.281 0.442 RESID 94 (N): H 7.269 7.269 8.355 -1.086 RESID 95 (K): N 127.497 127.497 124.712 2.785 RESID 95 (K): HA 3.770 3.770 3.949 -0.179 RESID 95 (K): C 178.959 178.959 177.140 1.819 RESID 95 (K): CA 59.337 59.337 59.482 -0.145 RESID 95 (K): CB 32.170 32.170 32.212 -0.042 RESID 95 (K): H 8.672 8.672 7.995 0.677 RESID 96 (E): N 119.409 119.409 120.426 -1.017 RESID 96 (E): HA 3.984 3.984 4.096 -0.112 RESID 96 (E): C 179.574 179.574 178.821 0.753 RESID 96 (E): CA 59.955 59.955 59.034 0.921 RESID 96 (E): CB 29.246 29.246 28.386 0.860 RESID 96 (E): H 7.988 7.988 8.194 -0.206 RESID 97 (I): N 122.621 122.621 120.369 2.252 RESID 97 (I): HA 3.224 3.224 3.692 -0.468 RESID 97 (I): C 177.158 177.158 178.283 -1.125 RESID 97 (I): CA 65.787 65.787 64.604 1.183 RESID 97 (I): CB 37.710 37.710 37.718 -0.008 RESID 97 (I): H 8.484 8.484 7.666 0.818 RESID 98 (Q): N 115.619 115.619 119.512 -3.893 RESID 98 (Q): HA 3.481 3.481 3.990 -0.509 RESID 98 (Q): C 178.097 178.097 178.393 -0.296 RESID 98 (Q): CA 58.601 58.601 59.206 -0.605 RESID 98 (Q): CB 28.834 28.834 28.537 0.297 RESID 98 (Q): H 8.046 8.046 7.953 0.093 RESID 99 (K): N 116.464 116.464 119.492 -3.028 RESID 99 (K): HA 4.125 4.125 4.043 0.082 RESID 99 (K): C 179.740 179.740 179.255 0.485 RESID 99 (K): CA 57.955 57.955 59.242 -1.287 RESID 99 (K): CB 32.054 32.054 32.410 -0.356 RESID 99 (K): H 7.578 7.578 7.962 -0.384 RESID 100 (L): N 122.576 122.576 118.803 3.773 RESID 100 (L): HA 4.128 4.128 4.073 0.055 RESID 100 (L): C 178.481 178.481 178.368 0.113 RESID 100 (L): CA 57.044 57.044 56.814 0.230 RESID 100 (L): CB 41.883 41.883 41.864 0.019 RESID 100 (L): H 7.916 7.916 7.646 0.270 RESID 101 (A): N 119.534 119.534 120.934 -1.400 RESID 101 (A): HA 3.810 3.810 4.131 -0.321 RESID 101 (A): C 177.520 177.520 178.382 -0.862 RESID 101 (A): CA 54.772 54.772 54.721 0.051 RESID 101 (A): CB 17.737 17.737 18.189 -0.452 RESID 101 (A): H 8.511 8.511 7.982 0.529 RESID 102 (E): N 113.081 113.081 115.908 -2.827 RESID 102 (E): HA 4.113 4.113 4.046 0.067 RESID 102 (E): C 178.295 178.295 177.297 0.998 RESID 102 (E): CA 58.285 58.285 58.219 0.066 RESID 102 (E): CB 29.952 29.952 29.708 0.244 RESID 102 (E): H 7.039 7.039 7.505 -0.466 RESID 103 (Q): N 116.244 116.244 116.091 0.153 RESID 103 (Q): HA 4.107 4.107 4.197 -0.089 RESID 103 (Q): C 173.173 173.173 176.936 -3.763 RESID 103 (Q): CA 56.094 56.094 56.541 -0.447 RESID 103 (Q): CB 28.703 28.703 29.293 -0.590 RESID 103 (Q): H 8.167 8.167 7.164 1.003 RESID 104 (F): N 116.822 116.822 119.889 -3.067 RESID 104 (F): HA 4.645 4.645 4.618 0.027 RESID 104 (F): C 177.346 177.346 176.499 0.847 RESID 104 (F): CA 57.254 57.254 57.541 -0.286 RESID 104 (F): CB 40.897 40.897 40.305 0.592 RESID 104 (F): H 7.633 7.633 8.244 -0.611 RESID 105 (V): N 120.799 120.799 121.753 -0.954 RESID 105 (V): HA 3.867 3.867 4.267 -0.400 RESID 105 (V): C 174.191 174.191 175.447 -1.256 RESID 105 (V): CA 63.450 63.450 61.159 2.291 RESID 105 (V): CB 31.566 31.566 31.253 0.313 RESID 105 (V): H 8.943 8.943 8.746 0.197 RESID 106 (L): N 129.105 129.105 128.081 1.024 RESID 106 (L): HA 4.850 4.850 4.251 0.599 RESID 106 (L): CA 53.854 53.854 55.508 -1.654 RESID 106 (L): CB 44.478 44.478 41.864 2.614 RESID 106 (L): H 8.432 8.432 8.515 -0.083 RESID 107 (L): N 123.682 123.682 125.484 -1.802 RESID 107 (L): H 8.298 8.298 7.910 0.388 RESID 108 (N): N 125.520 125.520 125.261 0.259 RESID 108 (N): CA 51.631 51.631 51.777 -0.146 RESID 108 (N): CB 41.484 41.484 38.375 3.109 RESID 108 (N): H 9.761 9.761 8.601 1.160 RESID 109 (L): N 122.070 122.070 118.977 3.093 RESID 109 (L): H 8.563 8.563 7.084 1.479 RESID 110 (V): HA 5.100 5.100 4.312 0.788 RESID 110 (V): CA 59.157 59.157 62.874 -3.717 RESID 111 (Y): N 120.641 120.641 116.694 3.947 RESID 111 (Y): HA 4.569 4.569 4.576 -0.007 RESID 111 (Y): C 175.393 175.393 173.767 1.626 RESID 111 (Y): CA 57.736 57.736 57.802 -0.066 RESID 111 (Y): CB 39.426 39.426 40.324 -0.898 RESID 111 (Y): H 8.255 8.255 7.856 0.399 RESID 114 (T): HA 4.180 4.180 4.216 -0.036 RESID 114 (T): CA 61.295 61.295 61.960 -0.665 RESID 114 (T): CB 68.683 68.683 69.525 -0.842 RESID 115 (D): N 121.026 121.026 121.951 -0.925 RESID 115 (D): C 177.959 177.959 175.568 2.391 RESID 115 (D): CA 53.276 53.276 53.981 -0.705 RESID 115 (D): H 7.746 7.746 8.488 -0.742 RESID 116 (K): N 129.056 129.056 123.039 6.017 RESID 116 (K): HA 3.828 3.828 4.133 -0.305 RESID 116 (K): C 179.118 179.118 177.285 1.833 RESID 116 (K): CA 57.957 57.957 57.545 0.411 RESID 116 (K): CB 31.273 31.273 33.278 -2.005 RESID 116 (K): H 8.873 8.873 8.510 0.363 RESID 117 (H): N 116.887 116.887 114.445 2.442 RESID 117 (H): HA 4.290 4.290 4.642 -0.352 RESID 117 (H): C 175.622 175.622 175.957 -0.335 RESID 117 (H): CA 57.865 57.865 57.804 0.061 RESID 117 (H): CB 27.704 27.704 32.604 -4.900 RESID 117 (H): H 8.707 8.707 8.439 0.268 RESID 118 (L): N 113.733 113.733 118.941 -5.208 RESID 118 (L): HA 4.290 4.290 4.576 -0.286 RESID 118 (L): C 175.949 175.949 176.110 -0.161 RESID 118 (L): CA 53.982 53.982 55.369 -1.387 RESID 118 (L): CB 41.734 41.734 44.712 -2.978 RESID 118 (L): H 7.332 7.332 7.852 -0.520 RESID 119 (S): N 111.979 111.979 117.987 -6.008 RESID 119 (S): HA 4.632 4.632 4.324 0.308 RESID 119 (S): C 173.830 173.830 173.975 -0.145 RESID 119 (S): CA 55.581 55.581 58.438 -2.857 RESID 119 (S): CB 62.367 62.367 62.971 -0.604 RESID 119 (S): H 7.268 7.268 8.073 -0.805 RESID 120 (P): HA 4.384 4.384 4.319 0.065 RESID 120 (P): C 177.881 177.881 176.704 1.177 RESID 120 (P): CA 65.292 65.292 64.775 0.517 RESID 120 (P): CB 31.942 31.942 32.047 -0.105 RESID 121 (D): N 117.614 117.614 116.797 0.817 RESID 121 (D): HA 4.960 4.960 4.639 0.321 RESID 121 (D): C 174.734 174.734 176.300 -1.566 RESID 121 (D): CA 51.999 51.999 54.027 -2.028 RESID 121 (D): CB 40.327 40.327 42.354 -2.027 RESID 121 (D): H 8.882 8.882 7.928 0.954 RESID 122 (G): N 106.815 106.815 109.733 -2.918 RESID 122 (G): C 173.401 173.401 174.390 -0.989 RESID 122 (G): CA 43.814 43.814 45.104 -1.290 RESID 122 (G): H 6.973 6.973 8.105 -1.132 RESID 123 (Q): N 118.319 118.319 119.104 -0.785 RESID 123 (Q): HA 3.984 3.984 4.261 -0.277 RESID 123 (Q): C 174.141 174.141 174.880 -0.739 RESID 123 (Q): CA 54.717 54.717 56.269 -1.552 RESID 123 (Q): CB 27.267 27.267 29.531 -2.264 RESID 123 (Q): H 8.224 8.224 8.461 -0.237 RESID 124 (Y): N 117.220 117.220 111.414 5.806 RESID 124 (Y): HA 4.596 4.596 4.694 -0.098 RESID 124 (Y): C 173.402 173.402 173.942 -0.540 RESID 124 (Y): CA 54.672 54.672 55.174 -0.502 RESID 124 (Y): CB 38.970 38.970 38.536 0.434 RESID 124 (Y): H 5.954 5.954 6.930 -0.976 RESID 125 (V): N 109.249 109.249 116.657 -7.408 RESID 125 (V): HA 4.572 4.572 4.379 0.193 RESID 125 (V): C 173.254 173.254 175.109 -1.855 RESID 125 (V): CA 57.982 57.982 59.347 -1.365 RESID 125 (V): CB 35.376 35.376 30.878 4.498 RESID 125 (V): H 8.303 8.303 8.689 -0.386 RESID 127 (R): HA 5.178 5.178 3.400 1.778 RESID 127 (R): CA 55.689 55.689 58.316 -2.627 RESID 128 (I): N 127.696 127.696 119.361 8.335 RESID 128 (I): HA 5.088 5.088 4.265 0.823 RESID 128 (I): CA 61.063 61.063 60.400 0.663 RESID 128 (I): CB 39.101 39.101 37.994 1.107 RESID 128 (I): H 9.099 9.099 7.691 1.408 RESID 129 (M): N 122.683 122.683 121.154 1.529 RESID 129 (M): C 174.006 174.006 173.851 0.155 RESID 129 (M): CA 51.503 51.503 54.108 -2.605 RESID 129 (M): CB 34.764 34.764 36.489 -1.725 RESID 129 (M): H 8.496 8.496 7.886 0.610 RESID 130 (F): N 118.014 118.014 116.480 1.534 RESID 130 (F): HA 5.589 5.589 4.878 0.711 RESID 130 (F): C 174.811 174.811 173.871 0.940 RESID 130 (F): CA 56.432 56.432 55.736 0.696 RESID 130 (F): CB 41.941 41.941 41.633 0.308 RESID 130 (F): H 8.573 8.573 7.513 1.060 RESID 131 (V): N 122.847 122.847 120.446 2.401 RESID 131 (V): HA 4.337 4.337 4.383 -0.046 RESID 131 (V): C 174.303 174.303 174.247 0.056 RESID 131 (V): CA 61.405 61.405 60.684 0.722 RESID 131 (V): CB 34.679 34.679 36.218 -1.539 RESID 131 (V): H 9.855 9.855 9.311 0.544 RESID 132 (D): N 128.042 128.042 123.922 4.120 RESID 132 (D): HA 4.883 4.883 4.796 0.087 RESID 132 (D): C 174.958 174.958 176.483 -1.525 RESID 132 (D): CA 53.082 53.082 52.037 1.045 RESID 132 (D): CB 45.484 45.484 42.438 3.046 RESID 132 (D): H 8.399 8.399 8.652 -0.253 RESID 133 (P): HA 4.566 4.566 4.285 0.281 RESID 133 (P): C 175.650 175.650 177.102 -1.452 RESID 133 (P): CA 65.207 65.207 64.104 1.103 RESID 133 (P): CB 31.858 31.858 31.700 0.158 RESID 134 (S): N 111.171 111.171 113.138 -1.967 RESID 134 (S): HA 4.122 4.122 4.336 -0.214 RESID 134 (S): C 175.303 175.303 174.614 0.689 RESID 134 (S): CA 60.237 60.237 59.106 1.131 RESID 134 (S): CB 64.471 64.471 63.064 1.407 RESID 134 (S): H 8.154 8.154 8.074 0.080 RESID 135 (L): N 118.112 118.112 113.916 4.196 RESID 135 (L): HA 3.683 3.683 3.992 -0.309 RESID 135 (L): C 175.886 175.886 175.368 0.518 RESID 135 (L): CA 56.548 56.548 56.259 0.289 RESID 135 (L): CB 36.922 36.922 39.817 -2.895 RESID 135 (L): H 9.194 9.194 7.838 1.356 RESID 136 (T): N 116.048 116.048 111.032 5.016 RESID 136 (T): HA 4.191 4.191 4.553 -0.362 RESID 136 (T): C 173.771 173.771 172.660 1.111 RESID 136 (T): CA 62.123 62.123 60.610 1.513 RESID 136 (T): CB 70.407 70.407 71.726 -1.319 RESID 136 (T): H 7.022 7.022 7.306 -0.284 RESID 137 (V): N 129.098 129.098 121.893 7.205 RESID 137 (V): HA 3.874 3.874 4.036 -0.162 RESID 137 (V): C 177.079 177.079 175.877 1.202 RESID 137 (V): CA 64.163 64.163 63.217 0.946 RESID 137 (V): CB 31.858 31.858 31.924 -0.066 RESID 137 (V): H 9.039 9.039 8.352 0.687 RESID 138 (R): N 128.421 128.421 127.938 0.483 RESID 138 (R): HA 4.724 4.724 4.492 0.232 RESID 138 (R): C 177.315 177.315 175.049 2.266 RESID 138 (R): CA 50.845 50.845 54.666 -3.821 RESID 138 (R): CB 25.210 25.210 29.005 -3.795 RESID 138 (R): H 9.355 9.355 8.603 0.752 RESID 139 (A): N 130.638 130.638 122.157 8.481 RESID 139 (A): HA 4.128 4.128 4.434 -0.305 RESID 139 (A): C 170.819 170.819 174.809 -3.990 RESID 139 (A): CA 53.517 53.517 51.703 1.814 RESID 139 (A): CB 18.047 18.047 20.419 -2.372 RESID 139 (A): H 8.340 8.340 7.746 0.594 RESID 140 (D): N 113.599 113.599 119.965 -6.366 RESID 140 (D): HA 4.356 4.356 4.955 -0.599 RESID 140 (D): C 175.173 175.173 175.108 0.065 RESID 140 (D): CA 54.097 54.097 53.918 0.179 RESID 140 (D): CB 39.219 39.219 42.375 -3.156 RESID 140 (D): H 9.653 9.653 8.512 1.141 RESID 141 (I): N 122.867 122.867 122.021 0.846 RESID 141 (I): HA 4.332 4.332 4.360 -0.028 RESID 141 (I): C 174.778 174.778 176.173 -1.395 RESID 141 (I): CA 62.464 62.464 60.659 1.805 RESID 141 (I): CB 36.210 36.210 39.924 -3.714 RESID 141 (I): H 7.541 7.541 8.206 -0.665 RESID 142 (T): N 117.525 117.525 116.325 1.200 RESID 142 (T): HA 4.721 4.721 4.397 0.324 RESID 142 (T): C 175.898 175.898 175.247 0.651 RESID 142 (T): CA 59.199 59.199 61.557 -2.358 RESID 142 (T): CB 71.817 71.817 70.005 1.812 RESID 142 (T): H 7.816 7.816 8.308 -0.492 RESID 143 (G): N 109.853 109.853 106.613 3.240 RESID 143 (G): C 174.389 174.389 173.807 0.582 RESID 143 (G): CA 44.291 44.291 44.819 -0.527 RESID 143 (G): H 8.891 8.891 8.413 0.478 RESID 144 (R): N 116.076 116.076 117.202 -1.126 RESID 144 (R): HA 4.006 4.006 3.717 0.289 RESID 144 (R): C 176.521 176.521 175.360 1.161 RESID 144 (R): CA 55.989 55.989 56.157 -0.168 RESID 144 (R): CB 30.851 30.851 28.848 2.003 RESID 144 (R): H 8.108 8.108 7.827 0.281 RESID 145 (Y): N 123.010 123.010 118.553 4.457 RESID 145 (Y): HA 4.506 4.506 4.327 0.179 RESID 145 (Y): C 178.395 178.395 176.142 2.253 RESID 145 (Y): CA 57.217 57.217 58.018 -0.801 RESID 145 (Y): CB 37.232 37.232 38.061 -0.829 RESID 145 (Y): H 8.825 8.825 7.093 1.732 RESID 146 (S): N 120.152 120.152 116.835 3.317 RESID 146 (S): HA 3.948 3.948 4.317 -0.369 RESID 146 (S): C 174.939 174.939 175.279 -0.340 RESID 146 (S): CA 60.850 60.850 58.986 1.864 RESID 146 (S): CB 62.776 62.776 63.097 -0.321 RESID 146 (S): H 8.616 8.616 8.655 -0.039 RESID 147 (N): N 116.146 116.146 119.675 -3.529 RESID 147 (N): HA 4.558 4.558 4.538 0.020 RESID 147 (N): C 173.693 173.693 175.675 -1.982 RESID 147 (N): CA 53.209 53.209 55.008 -1.799 RESID 147 (N): CB 37.534 37.534 38.751 -1.217 RESID 147 (N): H 8.374 8.374 8.181 0.193 RESID 148 (R): N 121.673 121.673 119.773 1.900 RESID 148 (R): HA 4.226 4.226 4.490 -0.264 RESID 148 (R): C 176.358 176.358 174.869 1.489 RESID 148 (R): CA 55.251 55.251 55.447 -0.196 RESID 148 (R): CB 30.973 30.973 31.040 -0.067 RESID 148 (R): H 6.782 6.782 8.317 -1.535 RESID 149 (L): N 125.966 125.966 124.369 1.597 RESID 149 (L): HA 3.776 3.776 4.240 -0.464 RESID 149 (L): C 175.787 175.787 175.796 -0.009 RESID 149 (L): CA 57.640 57.640 55.131 2.509 RESID 149 (L): CB 43.153 43.153 42.913 0.240 RESID 149 (L): H 9.976 9.976 8.457 1.519 RESID 150 (Y): N 115.137 115.137 117.378 -2.241 RESID 150 (Y): HA 4.947 4.947 4.882 0.065 RESID 150 (Y): C 174.449 174.449 174.713 -0.264 RESID 150 (Y): CA 55.986 55.986 57.017 -1.031 RESID 150 (Y): CB 38.660 38.660 39.799 -1.139 RESID 150 (Y): H 8.272 8.272 7.486 0.786 RESID 151 (A): N 121.349 121.349 127.609 -6.260 RESID 151 (A): HA 5.086 5.086 4.617 0.469 RESID 151 (A): C 177.541 177.541 175.307 2.234 RESID 151 (A): CA 51.614 51.614 50.549 1.065 RESID 151 (A): CB 21.262 21.262 21.163 0.099 RESID 151 (A): H 7.515 7.515 9.172 -1.657 RESID 152 (Y): N 115.287 115.287 115.017 0.270 RESID 152 (Y): HA 4.693 4.693 4.541 0.152 RESID 152 (Y): C 173.749 173.749 175.023 -1.274 RESID 152 (Y): CA 58.142 58.142 57.286 0.856 RESID 152 (Y): CB 42.827 42.827 38.962 3.865 RESID 152 (Y): H 6.916 6.916 7.496 -0.580 RESID 153 (E): N 122.624 122.624 121.695 0.929 RESID 153 (E): HA 4.951 4.951 4.616 0.335 RESID 153 (E): C 175.895 175.895 175.767 0.128 RESID 153 (E): CA 54.029 54.029 54.273 -0.244 RESID 153 (E): CB 29.513 29.513 29.042 0.471 RESID 153 (E): H 9.508 9.508 7.846 1.662 RESID 154 (P): HA 4.119 4.119 4.344 -0.225 RESID 154 (P): C 176.457 176.457 177.314 -0.857 RESID 154 (P): CA 66.240 66.240 64.951 1.290 RESID 154 (P): CB 31.682 31.682 31.341 0.341 RESID 155 (A): N 114.721 114.721 119.310 -4.589 RESID 155 (A): HA 4.372 4.372 4.154 0.218 RESID 155 (A): C 178.528 178.528 179.203 -0.675 RESID 155 (A): CA 53.148 53.148 54.419 -1.271 RESID 155 (A): CB 18.782 18.782 18.632 0.150 RESID 155 (A): H 7.697 7.697 7.940 -0.243 RESID 156 (D): N 117.502 117.502 117.112 0.390 RESID 156 (D): HA 5.154 5.154 4.641 0.513 RESID 156 (D): C 176.756 176.756 176.768 -0.012 RESID 156 (D): CA 54.742 54.742 53.400 1.342 RESID 156 (D): CB 42.326 42.326 40.379 1.947 RESID 156 (D): H 8.493 8.493 8.046 0.447 RESID 157 (T): N 111.372 111.372 113.695 -2.323 RESID 157 (T): HA 3.738 3.738 4.034 -0.296 RESID 157 (T): C 176.023 176.023 176.091 -0.068 RESID 157 (T): CA 66.673 66.673 65.569 1.104 RESID 157 (T): CB 67.967 67.967 68.623 -0.656 RESID 157 (T): H 7.428 7.428 7.585 -0.157 RESID 158 (A): N 123.853 123.853 124.526 -0.673 RESID 158 (A): HA 4.133 4.133 4.198 -0.065 RESID 158 (A): C 179.987 179.987 179.291 0.696 RESID 158 (A): CA 55.545 55.545 55.036 0.509 RESID 158 (A): CB 17.458 17.458 18.167 -0.709 RESID 158 (A): H 8.663 8.663 8.083 0.580 RESID 159 (L): N 121.199 121.199 120.027 1.172 RESID 159 (L): HA 4.229 4.229 4.059 0.170 RESID 159 (L): C 178.342 178.342 179.033 -0.691 RESID 159 (L): CA 57.329 57.329 57.524 -0.195 RESID 159 (L): CB 41.956 41.956 40.866 1.090 RESID 159 (L): H 7.444 7.444 7.958 -0.514 RESID 160 (L): N 119.836 119.836 120.081 -0.245 RESID 160 (L): HA 3.963 3.963 4.069 -0.106 RESID 160 (L): C 178.168 178.168 179.021 -0.853 RESID 160 (L): CA 58.475 58.475 58.327 0.148 RESID 160 (L): CB 40.915 40.915 42.000 -1.085 RESID 160 (L): H 8.430 8.430 8.079 0.351 RESID 161 (L): N 120.046 120.046 120.383 -0.337 RESID 161 (L): HA 4.000 4.000 3.928 0.072 RESID 161 (L): C 178.848 178.848 178.191 0.657 RESID 161 (L): CA 58.524 58.524 58.215 0.309 RESID 161 (L): CB 42.005 42.005 41.543 0.462 RESID 161 (L): H 8.127 8.127 7.897 0.230 RESID 162 (D): N 119.057 119.057 119.171 -0.114 RESID 162 (D): HA 4.267 4.267 4.247 0.020 RESID 162 (D): C 179.299 179.299 178.788 0.511 RESID 162 (D): CA 57.699 57.699 57.932 -0.233 RESID 162 (D): CB 40.564 40.564 40.685 -0.121 RESID 162 (D): H 7.872 7.872 8.737 -0.865 RESID 163 (N): N 122.268 122.268 118.509 3.759 RESID 163 (N): HA 4.423 4.423 4.503 -0.080 RESID 163 (N): C 177.256 177.256 177.380 -0.124 RESID 163 (N): CA 54.502 54.502 55.869 -1.367 RESID 163 (N): CB 36.821 36.821 38.321 -1.500 RESID 163 (N): H 8.711 8.711 8.637 0.074 RESID 164 (M): N 122.448 122.448 119.969 2.479 RESID 164 (M): HA 3.583 3.583 3.840 -0.257 RESID 164 (M): C 178.272 178.272 177.651 0.621 RESID 164 (M): CA 59.617 59.617 58.640 0.977 RESID 164 (M): CB 34.481 34.481 32.591 1.890 RESID 164 (M): H 8.704 8.704 8.329 0.375 RESID 165 (K): N 117.243 117.243 120.236 -2.993 RESID 165 (K): HA 3.869 3.869 4.019 -0.150 RESID 165 (K): C 180.050 180.050 178.656 1.394 RESID 165 (K): CA 60.517 60.517 58.797 1.720 RESID 165 (K): CB 31.836 31.836 31.848 -0.011 RESID 165 (K): H 7.767 7.767 8.073 -0.306 RESID 166 (K): N 120.486 120.486 118.675 1.811 RESID 166 (K): HA 3.853 3.853 4.079 -0.226 RESID 166 (K): C 179.232 179.232 178.120 1.112 RESID 166 (K): CA 60.171 60.171 58.134 2.037 RESID 166 (K): CB 32.783 32.783 31.723 1.060 RESID 166 (K): H 7.914 7.914 7.574 0.340 RESID 167 (A): N 122.426 122.426 119.956 2.470 RESID 167 (A): HA 3.625 3.625 3.955 -0.330 RESID 167 (A): C 177.616 177.616 179.378 -1.762 RESID 167 (A): CA 54.246 54.246 53.936 0.310 RESID 167 (A): CB 18.261 18.261 17.943 0.318 RESID 167 (A): H 7.801 7.801 6.882 0.919 RESID 168 (L): N 113.735 113.735 117.637 -3.902 RESID 168 (L): HA 3.747 3.747 4.278 -0.531 RESID 168 (L): C 177.322 177.322 176.838 0.484 RESID 168 (L): CA 55.892 55.892 56.203 -0.312 RESID 168 (L): CB 42.159 42.159 42.934 -0.776 RESID 168 (L): H 7.010 7.010 7.277 -0.267 RESID 169 (K): N 123.034 123.034 118.451 4.583 RESID 169 (K): HA 4.331 4.331 4.472 -0.141 RESID 169 (K): C 174.307 174.307 175.145 -0.838 RESID 169 (K): CA 55.382 55.382 54.416 0.966 RESID 169 (K): CB 29.718 29.718 32.575 -2.857 RESID 169 (K): H 7.202 7.202 7.618 -0.416 RESID 170 (L): N 120.490 120.490 125.294 -4.804 RESID 170 (L): HA 3.980 3.980 4.517 -0.537 RESID 170 (L): C 178.427 178.427 177.229 1.198 RESID 170 (L): CA 54.884 54.884 54.634 0.250 RESID 170 (L): CB 40.903 40.903 43.185 -2.282 RESID 170 (L): H 7.334 7.334 8.293 -0.959 RESID 171 (L): N 120.084 120.084 126.155 -6.071 RESID 171 (L): HA 4.040 4.040 4.191 -0.151 RESID 171 (L): C 178.231 178.231 176.248 1.983 RESID 171 (L): CA 55.750 55.750 56.187 -0.437 RESID 171 (L): CB 41.734 41.734 42.630 -0.896 RESID 171 (L): H 8.614 8.614 8.373 0.241 RESID 172 (K): N 121.059 121.059 123.289 -2.230 RESID 172 (K): HA 4.333 4.333 4.455 -0.122 RESID 172 (K): C 174.388 174.388 176.251 -1.863 RESID 172 (K): CA 55.903 55.903 55.697 0.206 RESID 172 (K): CB 32.681 32.681 32.946 -0.265 RESID 172 (K): H 8.468 8.468 8.250 0.218 RESID 173 (T): N 116.267 116.267 111.978 4.289 RESID 173 (T): HA 4.261 4.261 4.136 0.125 RESID 173 (T): C 174.267 174.267 174.530 -0.263 RESID 173 (T): CA 61.867 61.867 62.620 -0.753 RESID 173 (T): CB 69.848 69.848 68.085 1.763 RESID 173 (T): H 8.095 8.095 8.195 -0.100 RESID 174 (E): N 123.648 123.648 121.120 2.528 RESID 174 (E): HA 4.288 4.288 4.014 0.274 RESID 174 (E): C 175.178 175.178 176.342 -1.164 RESID 174 (E): CA 56.205 56.205 58.407 -2.201 RESID 174 (E): CB 30.353 30.353 30.068 0.285 RESID 174 (E): H 8.293 8.293 8.568 -0.275 N HA C CA CB H RESID 53 (I): ----- ----- ----- ----- 0.267 ----- RESID 58 (Y): ----- 0.339 0.181 -1.736 0.214 ----- RESID 59 (E): -1.065 ----- ----- 1.586 0.243 0.533 RESID 60 (A): -0.502 ----- ----- 0.037 0.312 0.126 RESID 61 (A): 0.828 -0.044 ----- 0.329 0.848 0.852 RESID 62 (L): -0.122 -0.066 -7.054 -0.411 0.495 0.925 RESID 63 (Y): -1.549 0.040 1.632 -0.027 -0.304 -0.234 RESID 64 (K): 1.343 -0.171 -3.011 -0.432 0.275 -0.080 RESID 65 (S): 1.646 -0.113 0.224 -0.045 0.947 -0.026 RESID 66 (K): -3.365 0.257 1.349 0.240 0.173 0.166 RESID 67 (T): -2.972 -0.292 0.916 0.285 0.664 0.460 RESID 68 (S): 1.042 -0.077 -0.006 0.588 0.827 0.781 RESID 69 (N): -6.978 -0.203 -1.042 -0.212 1.754 -0.077 RESID 70 (K): -1.325 -0.081 ----- -0.320 0.699 -0.116 RESID 71 (P): ----- -0.034 -3.693 -1.078 -0.583 ----- RESID 72 (L): -0.278 0.636 -1.102 -1.357 1.859 0.829 RESID 73 (M): 3.957 ----- -2.029 0.485 0.530 0.220 RESID 74 (I): -3.967 0.614 0.888 -1.400 2.398 0.380 RESID 75 (I): -2.217 -0.369 1.863 0.609 0.031 0.257 RESID 76 (H): 0.410 ----- ----- 0.724 -4.040 1.234 RESID 77 (H): ----- -0.049 -2.652 -0.298 1.500 ----- RESID 78 (L): -5.692 -0.182 1.673 0.812 0.963 -1.213 RESID 79 (D): 2.567 -0.038 0.957 0.913 -0.192 -0.199 RESID 80 (E): -2.661 -0.096 -0.824 -0.732 -0.826 0.742 RESID 81 (C): 9.186 0.037 3.033 1.238 2.004 -0.556 RESID 82 (P): ----- 0.262 ----- 0.986 0.160 ----- RESID 83 (H): 2.541 0.145 1.837 2.494 -1.171 0.875 RESID 84 (S): 13.051 0.185 -0.217 2.027 2.216 2.450 RESID 85 (Q): -0.889 -0.440 0.713 0.195 -0.779 0.262 RESID 86 (A): -1.713 0.086 0.901 0.058 0.361 0.073 RESID 87 (L): 1.467 0.167 ----- 0.951 0.961 0.420 RESID 88 (K): 0.058 ----- ----- ----- ----- 0.526 RESID 89 (K): -3.539 -0.269 -0.449 -0.313 0.056 -0.810 RESID 90 (V): -6.515 0.091 0.343 -1.082 0.503 -0.439 RESID 91 (F): 4.023 -0.556 0.484 2.486 4.363 0.064 RESID 92 (A): -0.560 -0.042 2.185 0.429 -0.387 1.097 RESID 93 (E): -6.467 -0.051 -1.626 -2.076 -0.003 -0.708 RESID 94 (N): 0.209 -0.294 -1.153 1.380 0.442 -1.086 RESID 95 (K): 2.785 -0.179 1.819 -0.145 -0.042 0.677 RESID 96 (E): -1.017 -0.112 0.753 0.921 0.860 -0.206 RESID 97 (I): 2.252 -0.468 -1.125 1.183 -0.008 0.818 RESID 98 (Q): -3.893 -0.509 -0.296 -0.605 0.297 0.093 RESID 99 (K): -3.028 0.082 0.485 -1.287 -0.356 -0.384 RESID 100 (L): 3.773 0.055 0.113 0.230 0.019 0.270 RESID 101 (A): -1.400 -0.321 -0.862 0.051 -0.452 0.529 RESID 102 (E): -2.827 0.067 0.998 0.066 0.244 -0.466 RESID 103 (Q): 0.153 -0.089 -3.763 -0.447 -0.590 1.003 RESID 104 (F): -3.067 0.027 0.847 -0.286 0.592 -0.611 RESID 105 (V): -0.954 -0.400 -1.256 2.291 0.313 0.197 RESID 106 (L): 1.024 0.599 ----- -1.654 2.614 -0.083 RESID 107 (L): -1.802 ----- ----- ----- ----- 0.388 RESID 108 (N): 0.259 ----- ----- -0.146 3.109 1.160 RESID 109 (L): 3.093 ----- ----- ----- ----- 1.479 RESID 110 (V): ----- 0.788 ----- -3.717 ----- ----- RESID 111 (Y): 3.947 -0.007 1.626 -0.066 -0.898 0.399 RESID 114 (T): ----- -0.036 ----- -0.665 -0.842 ----- RESID 115 (D): -0.925 ----- 2.391 -0.705 ----- -0.742 RESID 116 (K): 6.017 -0.305 1.833 0.411 -2.005 0.363 RESID 117 (H): 2.442 -0.352 -0.335 0.061 -4.900 0.268 RESID 118 (L): -5.208 -0.286 -0.161 -1.387 -2.978 -0.520 RESID 119 (S): -6.008 0.308 -0.145 -2.857 -0.604 -0.805 RESID 120 (P): ----- 0.065 1.177 0.517 -0.105 ----- RESID 121 (D): 0.817 0.321 -1.566 -2.028 -2.027 0.954 RESID 122 (G): -2.918 ----- -0.989 -1.290 ----- -1.132 RESID 123 (Q): -0.785 -0.277 -0.739 -1.552 -2.264 -0.237 RESID 124 (Y): 5.806 -0.098 -0.540 -0.502 0.434 -0.976 RESID 125 (V): -7.408 0.193 -1.855 -1.365 4.498 -0.386 RESID 127 (R): ----- 1.778 ----- -2.627 ----- ----- RESID 128 (I): 8.335 0.823 ----- 0.663 1.107 1.408 RESID 129 (M): 1.529 ----- 0.155 -2.605 -1.725 0.610 RESID 130 (F): 1.534 0.711 0.940 0.696 0.308 1.060 RESID 131 (V): 2.401 -0.046 0.056 0.722 -1.539 0.544 RESID 132 (D): 4.120 0.087 -1.525 1.045 3.046 -0.253 RESID 133 (P): ----- 0.281 -1.452 1.103 0.158 ----- RESID 134 (S): -1.967 -0.214 0.689 1.131 1.407 0.080 RESID 135 (L): 4.196 -0.309 0.518 0.289 -2.895 1.356 RESID 136 (T): 5.016 -0.362 1.111 1.513 -1.319 -0.284 RESID 137 (V): 7.205 -0.162 1.202 0.946 -0.066 0.687 RESID 138 (R): 0.483 0.232 2.266 -3.821 -3.795 0.752 RESID 139 (A): 8.481 -0.305 -3.990 1.814 -2.372 0.594 RESID 140 (D): -6.366 -0.599 0.065 0.179 -3.156 1.141 RESID 141 (I): 0.846 -0.028 -1.395 1.805 -3.714 -0.665 RESID 142 (T): 1.200 0.324 0.651 -2.358 1.812 -0.492 RESID 143 (G): 3.240 ----- 0.582 -0.527 ----- 0.478 RESID 144 (R): -1.126 0.289 1.161 -0.168 2.003 0.281 RESID 145 (Y): 4.457 0.179 2.253 -0.801 -0.829 1.732 RESID 146 (S): 3.317 -0.369 -0.340 1.864 -0.321 -0.039 RESID 147 (N): -3.529 0.020 -1.982 -1.799 -1.217 0.193 RESID 148 (R): 1.900 -0.264 1.489 -0.196 -0.067 -1.535 RESID 149 (L): 1.597 -0.464 -0.009 2.509 0.240 1.519 RESID 150 (Y): -2.241 0.065 -0.264 -1.031 -1.139 0.786 RESID 151 (A): -6.260 0.469 2.234 1.065 0.099 -1.657 RESID 152 (Y): 0.270 0.152 -1.274 0.856 3.865 -0.580 RESID 153 (E): 0.929 0.335 0.128 -0.244 0.471 1.662 RESID 154 (P): ----- -0.225 -0.857 1.290 0.341 ----- RESID 155 (A): -4.589 0.218 -0.675 -1.271 0.150 -0.243 RESID 156 (D): 0.390 0.513 -0.012 1.342 1.947 0.447 RESID 157 (T): -2.323 -0.296 -0.068 1.104 -0.656 -0.157 RESID 158 (A): -0.673 -0.065 0.696 0.509 -0.709 0.580 RESID 159 (L): 1.172 0.170 -0.691 -0.195 1.090 -0.514 RESID 160 (L): -0.245 -0.106 -0.853 0.148 -1.085 0.351 RESID 161 (L): -0.337 0.072 0.657 0.309 0.462 0.230 RESID 162 (D): -0.114 0.020 0.511 -0.233 -0.121 -0.865 RESID 163 (N): 3.759 -0.080 -0.124 -1.367 -1.500 0.074 RESID 164 (M): 2.479 -0.257 0.621 0.977 1.890 0.375 RESID 165 (K): -2.993 -0.150 1.394 1.720 -0.011 -0.306 RESID 166 (K): 1.811 -0.226 1.112 2.037 1.060 0.340 RESID 167 (A): 2.470 -0.330 -1.762 0.310 0.318 0.919 RESID 168 (L): -3.902 -0.531 0.484 -0.312 -0.776 -0.267 RESID 169 (K): 4.583 -0.141 -0.838 0.966 -2.857 -0.416 RESID 170 (L): -4.804 -0.537 1.198 0.250 -2.282 -0.959 RESID 171 (L): -6.071 -0.151 1.983 -0.437 -0.896 0.241 RESID 172 (K): -2.230 -0.122 -1.863 0.206 -0.265 0.218 RESID 173 (T): 4.289 0.125 -0.263 -0.753 1.763 -0.100 RESID 174 (E): 2.528 0.274 -1.164 -2.201 0.285 -0.275 DATA CS_STAT_INFO N RMS: 3.745 ppm Count: 105 Average Difference: -0.117 +/- 3.761 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 107 Average Difference: 0.005 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 1.569 ppm Count: 98 Average Difference: 0.046 +/- 1.576 ppm DATA CS_STAT_INFO CA RMS: 1.281 ppm Count: 112 Average Difference: 0.028 +/- 1.286 ppm DATA CS_STAT_INFO CB RMS: 1.629 ppm Count: 108 Average Difference: -0.005 +/- 1.637 ppm DATA CS_STAT_INFO HN RMS: 0.760 ppm Count: 105 Average Difference: -0.167 +/- 0.745 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 52 (L): N 120.529 120.529 121.450 -0.921 RESID 52 (L): HA 4.317 4.317 3.995 0.322 RESID 52 (L): CA 53.456 53.456 55.422 -1.966 RESID 52 (L): CB 42.494 42.494 40.742 1.752 RESID 52 (L): H 7.103 7.103 8.839 -1.736 RESID 53 (I): CB 36.458 36.458 37.920 -1.462 RESID 58 (Y): HA 4.359 4.359 4.237 0.122 RESID 58 (Y): C 176.387 176.387 176.879 -0.492 RESID 58 (Y): CA 59.597 59.597 61.391 -1.794 RESID 58 (Y): CB 38.572 38.572 39.043 -0.471 RESID 59 (E): N 117.335 117.335 118.354 -1.019 RESID 59 (E): CA 60.871 60.871 59.783 1.088 RESID 59 (E): CB 28.494 28.494 29.172 -0.678 RESID 59 (E): H 9.191 9.191 8.171 1.020 RESID 60 (A): N 120.861 120.861 121.103 -0.242 RESID 60 (A): CA 54.555 54.555 54.514 0.041 RESID 60 (A): CB 18.528 18.528 18.324 0.204 RESID 60 (A): H 7.688 7.688 8.055 -0.367 RESID 61 (A): N 123.402 123.402 123.045 0.357 RESID 61 (A): HA 3.900 3.900 4.031 -0.131 RESID 61 (A): CA 55.346 55.346 54.989 0.357 RESID 61 (A): CB 19.104 19.104 18.372 0.732 RESID 61 (A): H 8.225 8.225 7.461 0.764 RESID 62 (L): N 118.742 118.742 117.809 0.933 RESID 62 (L): HA 3.700 3.700 4.056 -0.356 RESID 62 (L): C 171.911 171.911 180.055 -8.144 RESID 62 (L): CA 57.654 57.654 57.138 0.516 RESID 62 (L): CB 41.905 41.905 41.446 0.459 RESID 62 (L): H 8.336 8.336 7.571 0.765 RESID 63 (Y): N 117.594 117.594 118.188 -0.594 RESID 63 (Y): HA 4.007 4.007 4.096 -0.089 RESID 63 (Y): C 179.075 179.075 177.996 1.079 RESID 63 (Y): CA 61.769 61.769 61.995 -0.226 RESID 63 (Y): CB 38.071 38.071 38.180 -0.109 RESID 63 (Y): H 7.279 7.279 8.071 -0.792 RESID 64 (K): N 121.077 121.077 120.524 0.553 RESID 64 (K): HA 3.663 3.663 4.269 -0.607 RESID 64 (K): C 176.394 176.394 178.630 -2.236 RESID 64 (K): CA 59.230 59.230 57.525 1.706 RESID 64 (K): CB 32.573 32.573 32.342 0.231 RESID 64 (K): H 8.472 8.472 8.204 0.268 RESID 65 (S): N 117.933 117.933 114.251 3.682 RESID 65 (S): HA 4.160 4.160 4.413 -0.253 RESID 65 (S): C 176.518 176.518 176.053 0.465 RESID 65 (S): CA 61.706 61.706 61.009 0.697 RESID 65 (S): CB 64.022 64.022 63.160 0.862 RESID 65 (S): H 8.500 8.500 8.553 -0.053 RESID 66 (K): N 117.248 117.248 122.096 -4.848 RESID 66 (K): HA 4.301 4.301 4.240 0.061 RESID 66 (K): C 179.721 179.721 178.459 1.262 RESID 66 (K): CA 59.165 59.165 58.296 0.869 RESID 66 (K): CB 32.372 32.372 32.295 0.077 RESID 66 (K): H 8.020 8.020 7.614 0.406 RESID 67 (T): N 109.772 109.772 110.588 -0.816 RESID 67 (T): HA 3.883 3.883 4.297 -0.414 RESID 67 (T): C 176.237 176.237 176.665 -0.428 RESID 67 (T): CA 64.813 64.813 64.379 0.434 RESID 67 (T): CB 69.445 69.445 69.508 -0.063 RESID 67 (T): H 7.844 7.844 7.683 0.161 RESID 68 (S): N 115.610 115.610 115.635 -0.025 RESID 68 (S): HA 4.369 4.369 4.433 -0.064 RESID 68 (S): C 174.628 174.628 174.694 -0.066 RESID 68 (S): CA 59.242 59.242 58.394 0.848 RESID 68 (S): CB 65.166 65.166 64.499 0.668 RESID 68 (S): H 8.047 8.047 7.827 0.220 RESID 69 (N): N 110.215 110.215 120.294 -10.079 RESID 69 (N): HA 4.181 4.181 4.504 -0.323 RESID 69 (N): C 173.253 173.253 173.663 -0.410 RESID 69 (N): CA 54.302 54.302 54.309 -0.007 RESID 69 (N): CB 38.506 38.506 37.279 1.227 RESID 69 (N): H 8.061 8.061 8.061 0.000 RESID 70 (K): N 117.312 117.312 122.392 -5.080 RESID 70 (K): HA 4.676 4.676 4.786 -0.110 RESID 70 (K): CA 53.385 53.385 52.858 0.527 RESID 70 (K): CB 34.049 34.049 34.646 -0.597 RESID 70 (K): H 7.589 7.589 7.573 0.016 RESID 71 (P): HA 4.371 4.371 4.393 -0.022 RESID 71 (P): C 172.189 172.189 175.852 -3.663 RESID 71 (P): CA 62.356 62.356 62.767 -0.411 RESID 71 (P): CB 31.785 31.785 32.169 -0.384 RESID 72 (L): N 122.894 122.894 125.492 -2.598 RESID 72 (L): HA 5.392 5.392 4.635 0.757 RESID 72 (L): C 174.422 174.422 175.806 -1.384 RESID 72 (L): CA 52.656 52.656 53.689 -1.033 RESID 72 (L): CB 45.220 45.220 42.714 2.506 RESID 72 (L): H 8.936 8.936 7.855 1.081 RESID 73 (M): N 128.922 128.922 124.941 3.981 RESID 73 (M): C 172.488 172.488 174.963 -2.475 RESID 73 (M): CA 54.806 54.806 53.885 0.921 RESID 73 (M): CB 35.127 35.127 32.134 2.993 RESID 73 (M): H 8.965 8.965 8.641 0.324 RESID 74 (I): N 124.016 124.016 128.208 -4.192 RESID 74 (I): HA 4.819 4.819 4.502 0.317 RESID 74 (I): C 175.018 175.018 173.705 1.313 RESID 74 (I): CA 59.688 59.688 59.579 0.109 RESID 74 (I): CB 40.407 40.407 40.724 -0.316 RESID 74 (I): H 8.727 8.727 8.942 -0.215 RESID 75 (I): N 126.837 126.837 130.101 -3.264 RESID 75 (I): HA 4.038 4.038 4.982 -0.944 RESID 75 (I): C 175.282 175.282 174.300 0.982 RESID 75 (I): CA 60.408 60.408 59.767 0.641 RESID 75 (I): CB 40.028 40.028 39.385 0.643 RESID 75 (I): H 8.587 8.587 8.720 -0.133 RESID 76 (H): N 128.633 128.633 126.275 2.358 RESID 76 (H): CA 56.453 56.453 54.152 2.301 RESID 76 (H): CB 29.368 29.368 33.467 -4.099 RESID 76 (H): H 9.145 9.145 9.257 -0.112 RESID 77 (H): HA 4.822 4.822 4.857 -0.035 RESID 77 (H): C 170.942 170.942 172.697 -1.755 RESID 77 (H): CA 54.441 54.441 55.220 -0.779 RESID 77 (H): CB 34.768 34.768 31.764 3.004 RESID 78 (L): N 114.526 114.526 120.660 -6.134 RESID 78 (L): HA 4.540 4.540 4.604 -0.064 RESID 78 (L): C 177.855 177.855 176.759 1.096 RESID 78 (L): CA 54.020 54.020 53.357 0.663 RESID 78 (L): CB 46.643 46.643 45.556 1.087 RESID 78 (L): H 7.077 7.077 8.247 -1.170 RESID 79 (D): N 123.675 123.675 118.568 5.107 RESID 79 (D): HA 4.452 4.452 4.381 0.071 RESID 79 (D): C 177.872 177.872 176.932 0.940 RESID 79 (D): CA 57.458 57.458 55.569 1.889 RESID 79 (D): CB 40.739 40.739 41.560 -0.821 RESID 79 (D): H 8.783 8.783 8.494 0.289 RESID 80 (E): N 115.578 115.578 118.372 -2.794 RESID 80 (E): HA 4.156 4.156 4.238 -0.082 RESID 80 (E): C 175.108 175.108 175.434 -0.326 RESID 80 (E): CA 56.661 56.661 56.158 0.503 RESID 80 (E): CB 28.604 28.604 29.222 -0.618 RESID 80 (E): H 9.146 9.146 8.609 0.537 RESID 81 (C): N 125.642 125.642 117.645 7.997 RESID 81 (C): HA 4.814 4.814 4.700 0.114 RESID 81 (C): C 175.453 175.453 172.244 3.209 RESID 81 (C): CA 56.298 56.298 55.638 0.660 RESID 81 (C): CB 30.378 30.378 30.297 0.081 RESID 81 (C): H 7.146 7.146 7.221 -0.075 RESID 82 (P): HA 4.311 4.311 4.122 0.189 RESID 82 (P): CA 64.536 64.536 63.534 1.002 RESID 82 (P): CB 32.069 32.069 31.525 0.544 RESID 83 (H): N 124.416 124.416 122.110 2.306 RESID 83 (H): HA 4.511 4.511 4.352 0.159 RESID 83 (H): C 178.820 178.820 177.067 1.753 RESID 83 (H): CA 59.042 59.042 57.422 1.620 RESID 83 (H): CB 28.921 28.921 29.763 -0.842 RESID 83 (H): H 8.936 8.936 8.271 0.665 RESID 84 (S): N 129.973 129.973 119.052 10.921 RESID 84 (S): HA 4.152 4.152 3.939 0.213 RESID 84 (S): C 175.397 175.397 175.594 -0.197 RESID 84 (S): CA 63.873 63.873 60.709 3.164 RESID 84 (S): CB 65.516 65.516 62.229 3.287 RESID 84 (S): H 11.408 11.408 8.970 2.438 RESID 85 (Q): N 118.214 118.214 119.353 -1.139 RESID 85 (Q): HA 3.701 3.701 4.088 -0.387 RESID 85 (Q): C 178.213 178.213 177.682 0.531 RESID 85 (Q): CA 58.201 58.201 58.357 -0.156 RESID 85 (Q): CB 27.294 27.294 27.916 -0.622 RESID 85 (Q): H 8.192 8.192 8.064 0.128 RESID 86 (A): N 121.790 121.790 123.009 -1.219 RESID 86 (A): HA 4.099 4.099 4.131 -0.032 RESID 86 (A): C 180.512 180.512 179.527 0.985 RESID 86 (A): CA 54.742 54.742 54.759 -0.017 RESID 86 (A): CB 18.559 18.559 18.346 0.213 RESID 86 (A): H 7.748 7.748 8.084 -0.336 RESID 87 (L): N 118.528 118.528 118.018 0.510 RESID 87 (L): HA 4.076 4.076 4.282 -0.205 RESID 87 (L): CA 57.266 57.266 56.217 1.049 RESID 87 (L): CB 41.947 41.947 41.978 -0.031 RESID 87 (L): H 7.918 7.918 7.756 0.162 RESID 88 (K): N 120.398 120.398 120.821 -0.423 RESID 88 (K): H 7.932 7.932 8.186 -0.254 RESID 89 (K): N 115.219 115.219 118.566 -3.347 RESID 89 (K): HA 3.790 3.790 4.142 -0.352 RESID 89 (K): C 178.614 178.614 178.629 -0.015 RESID 89 (K): CA 59.308 59.308 59.236 0.072 RESID 89 (K): CB 32.530 32.530 32.165 0.365 RESID 89 (K): H 6.889 6.889 7.989 -1.099 RESID 90 (V): N 110.991 110.991 114.869 -3.878 RESID 90 (V): HA 4.049 4.049 4.084 -0.035 RESID 90 (V): C 178.054 178.054 176.931 1.123 RESID 90 (V): CA 64.467 64.467 63.505 0.962 RESID 90 (V): CB 31.625 31.625 31.536 0.089 RESID 90 (V): H 6.748 6.748 7.395 -0.647 RESID 91 (F): N 124.010 124.010 123.638 0.372 RESID 91 (F): HA 3.829 3.829 4.198 -0.369 RESID 91 (F): C 177.496 177.496 177.152 0.344 RESID 91 (F): CA 61.854 61.854 61.709 0.145 RESID 91 (F): CB 41.828 41.828 39.271 2.557 RESID 91 (F): H 8.722 8.722 7.966 0.756 RESID 92 (A): N 118.444 118.444 120.263 -1.819 RESID 92 (A): HA 4.185 4.185 4.357 -0.172 RESID 92 (A): C 180.660 180.660 177.987 2.673 RESID 92 (A): CA 54.288 54.288 53.980 0.308 RESID 92 (A): CB 18.487 18.487 18.399 0.088 RESID 92 (A): H 8.695 8.695 8.426 0.269 RESID 93 (E): N 112.263 112.263 116.983 -4.720 RESID 93 (E): HA 4.156 4.156 4.177 -0.021 RESID 93 (E): C 175.641 175.641 176.128 -0.487 RESID 93 (E): CA 55.883 55.883 57.611 -1.728 RESID 93 (E): CB 30.495 30.495 30.053 0.442 RESID 93 (E): H 7.108 7.108 8.112 -1.004 RESID 94 (N): N 120.422 120.422 119.015 1.407 RESID 94 (N): HA 4.590 4.590 4.888 -0.298 RESID 94 (N): C 174.151 174.151 174.888 -0.737 RESID 94 (N): CA 54.056 54.056 52.297 1.759 RESID 94 (N): CB 38.723 38.723 39.498 -0.775 RESID 94 (N): H 7.269 7.269 7.472 -0.203 RESID 95 (K): N 127.497 127.497 125.552 1.945 RESID 95 (K): HA 3.770 3.770 4.234 -0.464 RESID 95 (K): C 178.959 178.959 177.333 1.626 RESID 95 (K): CA 59.337 59.337 58.908 0.429 RESID 95 (K): CB 32.170 32.170 32.167 0.003 RESID 95 (K): H 8.672 8.672 8.833 -0.161 RESID 96 (E): N 119.409 119.409 118.667 0.742 RESID 96 (E): HA 3.984 3.984 4.092 -0.108 RESID 96 (E): C 179.574 179.574 178.608 0.966 RESID 96 (E): CA 59.955 59.955 58.872 1.083 RESID 96 (E): CB 29.246 29.246 29.270 -0.024 RESID 96 (E): H 7.988 7.988 8.636 -0.648 RESID 97 (I): N 122.621 122.621 119.722 2.899 RESID 97 (I): HA 3.224 3.224 3.641 -0.417 RESID 97 (I): C 177.158 177.158 177.358 -0.200 RESID 97 (I): CA 65.787 65.787 64.330 1.457 RESID 97 (I): CB 37.710 37.710 37.680 0.030 RESID 97 (I): H 8.484 8.484 7.464 1.020 RESID 98 (Q): N 115.619 115.619 118.978 -3.359 RESID 98 (Q): HA 3.481 3.481 3.811 -0.330 RESID 98 (Q): C 178.097 178.097 178.219 -0.122 RESID 98 (Q): CA 58.601 58.601 59.053 -0.452 RESID 98 (Q): CB 28.834 28.834 28.412 0.422 RESID 98 (Q): H 8.046 8.046 7.445 0.601 RESID 99 (K): N 116.464 116.464 119.725 -3.261 RESID 99 (K): HA 4.125 4.125 4.191 -0.066 RESID 99 (K): C 179.740 179.740 178.959 0.781 RESID 99 (K): CA 57.955 57.955 59.261 -1.306 RESID 99 (K): CB 32.054 32.054 32.354 -0.300 RESID 99 (K): H 7.578 7.578 8.063 -0.485 RESID 100 (L): N 122.576 122.576 119.284 3.292 RESID 100 (L): HA 4.128 4.128 3.978 0.150 RESID 100 (L): C 178.481 178.481 178.175 0.306 RESID 100 (L): CA 57.044 57.044 57.741 -0.697 RESID 100 (L): CB 41.883 41.883 42.002 -0.119 RESID 100 (L): H 7.916 7.916 7.369 0.547 RESID 101 (A): N 119.534 119.534 120.007 -0.473 RESID 101 (A): HA 3.810 3.810 4.305 -0.495 RESID 101 (A): C 177.520 177.520 179.300 -1.780 RESID 101 (A): CA 54.772 54.772 54.346 0.426 RESID 101 (A): CB 17.737 17.737 18.766 -1.029 RESID 101 (A): H 8.511 8.511 7.555 0.956 RESID 102 (E): N 113.081 113.081 116.785 -3.704 RESID 102 (E): HA 4.113 4.113 4.067 0.046 RESID 102 (E): C 178.295 178.295 177.752 0.543 RESID 102 (E): CA 58.285 58.285 58.694 -0.409 RESID 102 (E): CB 29.952 29.952 29.751 0.201 RESID 102 (E): H 7.039 7.039 7.864 -0.825 RESID 103 (Q): N 116.244 116.244 116.491 -0.247 RESID 103 (Q): HA 4.107 4.107 3.968 0.139 RESID 103 (Q): C 173.173 173.173 175.952 -2.779 RESID 103 (Q): CA 56.094 56.094 57.617 -1.524 RESID 103 (Q): CB 28.703 28.703 28.991 -0.288 RESID 103 (Q): H 8.167 8.167 7.288 0.879 RESID 104 (F): N 116.822 116.822 115.355 1.467 RESID 104 (F): HA 4.645 4.645 4.709 -0.064 RESID 104 (F): C 177.346 177.346 175.639 1.707 RESID 104 (F): CA 57.254 57.254 56.363 0.891 RESID 104 (F): CB 40.897 40.897 40.779 0.118 RESID 104 (F): H 7.633 7.633 6.968 0.665 RESID 105 (V): N 120.799 120.799 120.231 0.568 RESID 105 (V): HA 3.867 3.867 4.128 -0.261 RESID 105 (V): C 174.191 174.191 174.692 -0.501 RESID 105 (V): CA 63.450 63.450 62.508 0.942 RESID 105 (V): CB 31.566 31.566 32.529 -0.963 RESID 105 (V): H 8.943 8.943 8.737 0.206 RESID 106 (L): N 129.105 129.105 127.282 1.823 RESID 106 (L): HA 4.850 4.850 4.617 0.233 RESID 106 (L): CA 53.854 53.854 54.323 -0.469 RESID 106 (L): CB 44.478 44.478 45.365 -0.887 RESID 106 (L): H 8.432 8.432 8.545 -0.113 RESID 107 (L): N 123.682 123.682 126.535 -2.853 RESID 107 (L): H 8.298 8.298 8.077 0.221 RESID 108 (N): N 125.520 125.520 117.935 7.585 RESID 108 (N): CA 51.631 51.631 52.474 -0.843 RESID 108 (N): CB 41.484 41.484 38.548 2.936 RESID 108 (N): H 9.761 9.761 8.310 1.451 RESID 109 (L): N 122.070 122.070 120.358 1.712 RESID 109 (L): H 8.563 8.563 7.568 0.995 RESID 110 (V): HA 5.100 5.100 3.886 1.214 RESID 110 (V): CA 59.157 59.157 63.616 -4.459 RESID 111 (Y): N 120.641 120.641 129.213 -8.572 RESID 111 (Y): HA 4.569 4.569 4.400 0.169 RESID 111 (Y): C 175.393 175.393 174.340 1.053 RESID 111 (Y): CA 57.736 57.736 57.800 -0.064 RESID 111 (Y): CB 39.426 39.426 39.138 0.288 RESID 111 (Y): H 8.255 8.255 8.195 0.060 RESID 114 (T): HA 4.180 4.180 4.151 0.029 RESID 114 (T): CA 61.295 61.295 63.335 -2.040 RESID 114 (T): CB 68.683 68.683 69.433 -0.750 RESID 115 (D): N 121.026 121.026 123.032 -2.006 RESID 115 (D): C 177.959 177.959 175.285 2.674 RESID 115 (D): CA 53.276 53.276 54.315 -1.039 RESID 115 (D): H 7.746 7.746 8.114 -0.368 RESID 116 (K): N 129.056 129.056 121.431 7.625 RESID 116 (K): HA 3.828 3.828 4.029 -0.201 RESID 116 (K): C 179.118 179.118 176.319 2.799 RESID 116 (K): CA 57.957 57.957 57.551 0.406 RESID 116 (K): CB 31.273 31.273 32.683 -1.410 RESID 116 (K): H 8.873 8.873 7.587 1.286 RESID 117 (H): N 116.887 116.887 116.019 0.868 RESID 117 (H): HA 4.290 4.290 4.489 -0.199 RESID 117 (H): C 175.622 175.622 176.913 -1.291 RESID 117 (H): CA 57.865 57.865 58.082 -0.217 RESID 117 (H): CB 27.704 27.704 30.001 -2.297 RESID 117 (H): H 8.707 8.707 8.373 0.334 RESID 118 (L): N 113.733 113.733 119.663 -5.930 RESID 118 (L): HA 4.290 4.290 4.303 -0.013 RESID 118 (L): C 175.949 175.949 177.031 -1.082 RESID 118 (L): CA 53.982 53.982 56.600 -2.618 RESID 118 (L): CB 41.734 41.734 42.681 -0.947 RESID 118 (L): H 7.332 7.332 7.879 -0.547 RESID 119 (S): N 111.979 111.979 110.485 1.494 RESID 119 (S): HA 4.632 4.632 4.808 -0.176 RESID 119 (S): C 173.830 173.830 172.472 1.358 RESID 119 (S): CA 55.581 55.581 56.038 -0.457 RESID 119 (S): CB 62.367 62.367 64.749 -2.382 RESID 119 (S): H 7.268 7.268 7.610 -0.342 RESID 120 (P): HA 4.384 4.384 4.370 0.014 RESID 120 (P): C 177.881 177.881 177.579 0.302 RESID 120 (P): CA 65.292 65.292 64.648 0.644 RESID 120 (P): CB 31.942 31.942 32.259 -0.317 RESID 121 (D): N 117.614 117.614 117.244 0.370 RESID 121 (D): HA 4.960 4.960 4.550 0.410 RESID 121 (D): C 174.734 174.734 176.691 -1.957 RESID 121 (D): CA 51.999 51.999 54.727 -2.728 RESID 121 (D): CB 40.327 40.327 40.682 -0.355 RESID 121 (D): H 8.882 8.882 8.056 0.826 RESID 122 (G): N 106.815 106.815 107.923 -1.108 RESID 122 (G): C 173.401 173.401 174.915 -1.514 RESID 122 (G): CA 43.814 43.814 45.732 -1.918 RESID 122 (G): H 6.973 6.973 8.185 -1.212 RESID 123 (Q): N 118.319 118.319 116.026 2.293 RESID 123 (Q): HA 3.984 3.984 4.405 -0.421 RESID 123 (Q): C 174.141 174.141 175.056 -0.915 RESID 123 (Q): CA 54.717 54.717 55.312 -0.595 RESID 123 (Q): CB 27.267 27.267 28.782 -1.515 RESID 123 (Q): H 8.224 8.224 8.487 -0.263 RESID 124 (Y): N 117.220 117.220 117.381 -0.161 RESID 124 (Y): HA 4.596 4.596 4.708 -0.112 RESID 124 (Y): C 173.402 173.402 174.067 -0.665 RESID 124 (Y): CA 54.672 54.672 56.507 -1.835 RESID 124 (Y): CB 38.970 38.970 38.820 0.150 RESID 124 (Y): H 5.954 5.954 7.807 -1.853 RESID 125 (V): N 109.249 109.249 124.149 -14.900 RESID 125 (V): HA 4.572 4.572 4.521 0.051 RESID 125 (V): C 173.254 173.254 174.530 -1.276 RESID 125 (V): CA 57.982 57.982 58.383 -0.402 RESID 125 (V): CB 35.376 35.376 33.982 1.394 RESID 125 (V): H 8.303 8.303 8.552 -0.249 RESID 127 (R): HA 5.178 5.178 4.124 1.054 RESID 127 (R): CA 55.689 55.689 59.690 -4.001 RESID 128 (I): N 127.696 127.696 116.612 11.084 RESID 128 (I): HA 5.088 5.088 5.123 -0.035 RESID 128 (I): CA 61.063 61.063 60.316 0.747 RESID 128 (I): CB 39.101 39.101 40.004 -0.903 RESID 128 (I): H 9.099 9.099 8.043 1.056 RESID 129 (M): N 122.683 122.683 123.683 -1.000 RESID 129 (M): C 174.006 174.006 173.619 0.387 RESID 129 (M): CA 51.503 51.503 54.032 -2.529 RESID 129 (M): CB 34.764 34.764 38.160 -3.396 RESID 129 (M): H 8.496 8.496 9.087 -0.591 RESID 130 (F): N 118.014 118.014 122.233 -4.219 RESID 130 (F): HA 5.589 5.589 5.583 0.006 RESID 130 (F): C 174.811 174.811 173.295 1.516 RESID 130 (F): CA 56.432 56.432 56.393 0.039 RESID 130 (F): CB 41.941 41.941 42.413 -0.472 RESID 130 (F): H 8.573 8.573 8.290 0.283 RESID 131 (V): N 122.847 122.847 125.218 -2.371 RESID 131 (V): HA 4.337 4.337 4.227 0.110 RESID 131 (V): C 174.303 174.303 172.721 1.582 RESID 131 (V): CA 61.405 61.405 60.338 1.067 RESID 131 (V): CB 34.679 34.679 36.274 -1.595 RESID 131 (V): H 9.855 9.855 8.063 1.792 RESID 132 (D): N 128.042 128.042 121.472 6.570 RESID 132 (D): HA 4.883 4.883 4.792 0.091 RESID 132 (D): C 174.958 174.958 174.026 0.932 RESID 132 (D): CA 53.082 53.082 53.089 -0.007 RESID 132 (D): CB 45.484 45.484 43.275 2.209 RESID 132 (D): H 8.399 8.399 8.112 0.287 RESID 133 (P): HA 4.566 4.566 4.491 0.075 RESID 133 (P): C 175.650 175.650 176.734 -1.084 RESID 133 (P): CA 65.207 65.207 65.124 0.084 RESID 133 (P): CB 31.858 31.858 32.210 -0.352 RESID 134 (S): N 111.171 111.171 114.134 -2.963 RESID 134 (S): HA 4.122 4.122 4.339 -0.217 RESID 134 (S): C 175.303 175.303 175.925 -0.622 RESID 134 (S): CA 60.237 60.237 61.193 -0.956 RESID 134 (S): CB 64.471 64.471 63.733 0.739 RESID 134 (S): H 8.154 8.154 8.157 -0.003 RESID 135 (L): N 118.112 118.112 117.952 0.160 RESID 135 (L): HA 3.683 3.683 4.175 -0.492 RESID 135 (L): C 175.886 175.886 176.219 -0.333 RESID 135 (L): CA 56.548 56.548 56.593 -0.045 RESID 135 (L): CB 36.922 36.922 42.585 -5.663 RESID 135 (L): H 9.194 9.194 9.028 0.166 RESID 136 (T): N 116.048 116.048 105.293 10.755 RESID 136 (T): HA 4.191 4.191 4.144 0.047 RESID 136 (T): C 173.771 173.771 173.642 0.129 RESID 136 (T): CA 62.123 62.123 61.604 0.519 RESID 136 (T): CB 70.407 70.407 68.986 1.421 RESID 136 (T): H 7.022 7.022 7.069 -0.047 RESID 137 (V): N 129.098 129.098 121.907 7.191 RESID 137 (V): HA 3.874 3.874 4.249 -0.375 RESID 137 (V): C 177.079 177.079 176.011 1.068 RESID 137 (V): CA 64.163 64.163 62.542 1.621 RESID 137 (V): CB 31.858 31.858 31.756 0.102 RESID 137 (V): H 9.039 9.039 8.397 0.642 RESID 138 (R): N 128.421 128.421 128.872 -0.451 RESID 138 (R): HA 4.724 4.724 4.642 0.082 RESID 138 (R): C 177.315 177.315 175.090 2.225 RESID 138 (R): CA 50.845 50.845 54.423 -3.578 RESID 138 (R): CB 25.210 25.210 30.095 -4.885 RESID 138 (R): H 9.355 9.355 8.834 0.521 RESID 139 (A): N 130.638 130.638 125.968 4.670 RESID 139 (A): HA 4.128 4.128 4.546 -0.418 RESID 139 (A): C 170.819 170.819 176.969 -6.150 RESID 139 (A): CA 53.517 53.517 51.818 1.699 RESID 139 (A): CB 18.047 18.047 19.364 -1.317 RESID 139 (A): H 8.340 8.340 8.873 -0.533 RESID 140 (D): N 113.599 113.599 118.929 -5.330 RESID 140 (D): HA 4.356 4.356 4.726 -0.370 RESID 140 (D): C 175.173 175.173 175.130 0.043 RESID 140 (D): CA 54.097 54.097 54.633 -0.536 RESID 140 (D): CB 39.219 39.219 40.801 -1.582 RESID 140 (D): H 9.653 9.653 8.641 1.012 RESID 141 (I): N 122.867 122.867 119.840 3.027 RESID 141 (I): HA 4.332 4.332 4.292 0.040 RESID 141 (I): C 174.778 174.778 175.236 -0.458 RESID 141 (I): CA 62.464 62.464 60.594 1.870 RESID 141 (I): CB 36.210 36.210 41.124 -4.914 RESID 141 (I): H 7.541 7.541 7.503 0.038 RESID 142 (T): N 117.525 117.525 117.179 0.346 RESID 142 (T): HA 4.721 4.721 4.555 0.166 RESID 142 (T): C 175.898 175.898 174.893 1.005 RESID 142 (T): CA 59.199 59.199 60.693 -1.494 RESID 142 (T): CB 71.817 71.817 69.881 1.936 RESID 142 (T): H 7.816 7.816 8.117 -0.301 RESID 143 (G): N 109.853 109.853 107.278 2.575 RESID 143 (G): C 174.389 174.389 174.045 0.344 RESID 143 (G): CA 44.291 44.291 43.956 0.335 RESID 143 (G): H 8.891 8.891 8.215 0.676 RESID 144 (R): N 116.076 116.076 117.703 -1.627 RESID 144 (R): HA 4.006 4.006 4.350 -0.344 RESID 144 (R): C 176.521 176.521 175.397 1.124 RESID 144 (R): CA 55.989 55.989 56.250 -0.261 RESID 144 (R): CB 30.851 30.851 31.056 -0.205 RESID 144 (R): H 8.108 8.108 8.444 -0.336 RESID 145 (Y): N 123.010 123.010 118.817 4.193 RESID 145 (Y): HA 4.506 4.506 4.630 -0.124 RESID 145 (Y): C 178.395 178.395 176.190 2.205 RESID 145 (Y): CA 57.217 57.217 57.189 0.028 RESID 145 (Y): CB 37.232 37.232 39.842 -2.610 RESID 145 (Y): H 8.825 8.825 8.078 0.747 RESID 146 (S): N 120.152 120.152 117.904 2.248 RESID 146 (S): HA 3.948 3.948 4.477 -0.529 RESID 146 (S): C 174.939 174.939 175.112 -0.173 RESID 146 (S): CA 60.850 60.850 59.273 1.577 RESID 146 (S): CB 62.776 62.776 63.714 -0.938 RESID 146 (S): H 8.616 8.616 8.830 -0.214 RESID 147 (N): N 116.146 116.146 120.453 -4.307 RESID 147 (N): HA 4.558 4.558 4.621 -0.063 RESID 147 (N): C 173.693 173.693 175.435 -1.742 RESID 147 (N): CA 53.209 53.209 54.195 -0.986 RESID 147 (N): CB 37.534 37.534 37.849 -0.315 RESID 147 (N): H 8.374 8.374 8.381 -0.007 RESID 148 (R): N 121.673 121.673 121.223 0.450 RESID 148 (R): HA 4.226 4.226 4.480 -0.254 RESID 148 (R): C 176.358 176.358 175.069 1.289 RESID 148 (R): CA 55.251 55.251 55.426 -0.175 RESID 148 (R): CB 30.973 30.973 29.952 1.021 RESID 148 (R): H 6.782 6.782 8.171 -1.389 RESID 149 (L): N 125.966 125.966 123.612 2.354 RESID 149 (L): HA 3.776 3.776 4.501 -0.725 RESID 149 (L): C 175.787 175.787 175.801 -0.014 RESID 149 (L): CA 57.640 57.640 55.196 2.444 RESID 149 (L): CB 43.153 43.153 43.862 -0.709 RESID 149 (L): H 9.976 9.976 8.462 1.514 RESID 150 (Y): N 115.137 115.137 118.945 -3.808 RESID 150 (Y): HA 4.947 4.947 4.655 0.292 RESID 150 (Y): C 174.449 174.449 173.647 0.802 RESID 150 (Y): CA 55.986 55.986 56.872 -0.886 RESID 150 (Y): CB 38.660 38.660 38.752 -0.092 RESID 150 (Y): H 8.272 8.272 8.073 0.199 RESID 151 (A): N 121.349 121.349 129.989 -8.640 RESID 151 (A): HA 5.086 5.086 4.309 0.777 RESID 151 (A): C 177.541 177.541 175.639 1.902 RESID 151 (A): CA 51.614 51.614 50.891 0.723 RESID 151 (A): CB 21.262 21.262 21.064 0.198 RESID 151 (A): H 7.515 7.515 8.356 -0.841 RESID 152 (Y): N 115.287 115.287 113.679 1.608 RESID 152 (Y): HA 4.693 4.693 4.796 -0.103 RESID 152 (Y): C 173.749 173.749 175.434 -1.685 RESID 152 (Y): CA 58.142 58.142 55.590 2.552 RESID 152 (Y): CB 42.827 42.827 38.866 3.961 RESID 152 (Y): H 6.916 6.916 7.890 -0.974 RESID 153 (E): N 122.624 122.624 122.551 0.073 RESID 153 (E): HA 4.951 4.951 4.683 0.268 RESID 153 (E): C 175.895 175.895 175.617 0.278 RESID 153 (E): CA 54.029 54.029 54.035 -0.006 RESID 153 (E): CB 29.513 29.513 29.991 -0.478 RESID 153 (E): H 9.508 9.508 7.554 1.954 RESID 154 (P): HA 4.119 4.119 4.287 -0.168 RESID 154 (P): C 176.457 176.457 177.329 -0.872 RESID 154 (P): CA 66.240 66.240 65.373 0.867 RESID 154 (P): CB 31.682 31.682 31.618 0.064 RESID 155 (A): N 114.721 114.721 118.332 -3.611 RESID 155 (A): HA 4.372 4.372 4.223 0.149 RESID 155 (A): C 178.528 178.528 178.743 -0.215 RESID 155 (A): CA 53.148 53.148 54.289 -1.141 RESID 155 (A): CB 18.782 18.782 18.808 -0.026 RESID 155 (A): H 7.697 7.697 8.123 -0.426 RESID 156 (D): N 117.502 117.502 117.568 -0.066 RESID 156 (D): HA 5.154 5.154 4.601 0.553 RESID 156 (D): C 176.756 176.756 176.938 -0.182 RESID 156 (D): CA 54.742 54.742 54.833 -0.091 RESID 156 (D): CB 42.326 42.326 40.204 2.122 RESID 156 (D): H 8.493 8.493 7.858 0.635 RESID 157 (T): N 111.372 111.372 114.030 -2.658 RESID 157 (T): HA 3.738 3.738 4.063 -0.325 RESID 157 (T): C 176.023 176.023 175.544 0.479 RESID 157 (T): CA 66.673 66.673 65.665 1.008 RESID 157 (T): CB 67.967 67.967 68.365 -0.398 RESID 157 (T): H 7.428 7.428 7.543 -0.115 RESID 158 (A): N 123.853 123.853 124.847 -0.994 RESID 158 (A): HA 4.133 4.133 4.128 0.005 RESID 158 (A): C 179.987 179.987 179.175 0.812 RESID 158 (A): CA 55.545 55.545 55.046 0.499 RESID 158 (A): CB 17.458 17.458 17.920 -0.462 RESID 158 (A): H 8.663 8.663 7.949 0.714 RESID 159 (L): N 121.199 121.199 119.038 2.161 RESID 159 (L): HA 4.229 4.229 4.159 0.070 RESID 159 (L): C 178.342 178.342 178.667 -0.325 RESID 159 (L): CA 57.329 57.329 57.007 0.322 RESID 159 (L): CB 41.956 41.956 42.166 -0.210 RESID 159 (L): H 7.444 7.444 7.657 -0.213 RESID 160 (L): N 119.836 119.836 120.223 -0.387 RESID 160 (L): HA 3.963 3.963 4.062 -0.099 RESID 160 (L): C 178.168 178.168 178.976 -0.808 RESID 160 (L): CA 58.475 58.475 57.983 0.492 RESID 160 (L): CB 40.915 40.915 41.037 -0.122 RESID 160 (L): H 8.430 8.430 7.937 0.493 RESID 161 (L): N 120.046 120.046 120.150 -0.104 RESID 161 (L): HA 4.000 4.000 3.928 0.072 RESID 161 (L): C 178.848 178.848 178.714 0.134 RESID 161 (L): CA 58.524 58.524 58.172 0.352 RESID 161 (L): CB 42.005 42.005 41.530 0.475 RESID 161 (L): H 8.127 8.127 8.269 -0.142 RESID 162 (D): N 119.057 119.057 117.841 1.216 RESID 162 (D): HA 4.267 4.267 4.299 -0.032 RESID 162 (D): C 179.299 179.299 178.756 0.543 RESID 162 (D): CA 57.699 57.699 57.298 0.401 RESID 162 (D): CB 40.564 40.564 40.946 -0.382 RESID 162 (D): H 7.872 7.872 8.204 -0.332 RESID 163 (N): N 122.268 122.268 117.509 4.759 RESID 163 (N): HA 4.423 4.423 4.638 -0.215 RESID 163 (N): C 177.256 177.256 177.276 -0.020 RESID 163 (N): CA 54.502 54.502 54.922 -0.420 RESID 163 (N): CB 36.821 36.821 38.886 -2.065 RESID 163 (N): H 8.711 8.711 8.067 0.644 RESID 164 (M): N 122.448 122.448 119.733 2.715 RESID 164 (M): HA 3.583 3.583 4.134 -0.551 RESID 164 (M): C 178.272 178.272 178.188 0.084 RESID 164 (M): CA 59.617 59.617 58.475 1.142 RESID 164 (M): CB 34.481 34.481 31.787 2.695 RESID 164 (M): H 8.704 8.704 8.433 0.271 RESID 165 (K): N 117.243 117.243 117.781 -0.538 RESID 165 (K): HA 3.869 3.869 4.083 -0.214 RESID 165 (K): C 180.050 180.050 179.199 0.851 RESID 165 (K): CA 60.517 60.517 58.759 1.758 RESID 165 (K): CB 31.836 31.836 31.808 0.028 RESID 165 (K): H 7.767 7.767 7.598 0.169 RESID 166 (K): N 120.486 120.486 120.576 -0.090 RESID 166 (K): HA 3.853 3.853 4.023 -0.170 RESID 166 (K): C 179.232 179.232 178.920 0.312 RESID 166 (K): CA 60.171 60.171 58.386 1.785 RESID 166 (K): CB 32.783 32.783 31.897 0.886 RESID 166 (K): H 7.914 7.914 7.474 0.440 RESID 167 (A): N 122.426 122.426 120.705 1.721 RESID 167 (A): HA 3.625 3.625 4.288 -0.663 RESID 167 (A): C 177.616 177.616 177.903 -0.287 RESID 167 (A): CA 54.246 54.246 53.564 0.682 RESID 167 (A): CB 18.261 18.261 18.574 -0.313 RESID 167 (A): H 7.801 7.801 8.061 -0.260 RESID 168 (L): N 113.735 113.735 116.643 -2.908 RESID 168 (L): HA 3.747 3.747 3.895 -0.148 RESID 168 (L): C 177.322 177.322 176.537 0.785 RESID 168 (L): CA 55.892 55.892 56.270 -0.378 RESID 168 (L): CB 42.159 42.159 41.955 0.204 RESID 168 (L): H 7.010 7.010 7.315 -0.305 RESID 169 (K): N 123.034 123.034 115.261 7.773 RESID 169 (K): HA 4.331 4.331 4.062 0.269 RESID 169 (K): C 174.307 174.307 174.629 -0.322 RESID 169 (K): CA 55.382 55.382 55.122 0.260 RESID 169 (K): CB 29.718 29.718 34.116 -4.398 RESID 169 (K): H 7.202 7.202 7.352 -0.150 RESID 170 (L): N 120.490 120.490 117.909 2.581 RESID 170 (L): HA 3.980 3.980 5.397 -1.417 RESID 170 (L): C 178.427 178.427 175.011 3.416 RESID 170 (L): CA 54.884 54.884 52.875 2.009 RESID 170 (L): CB 40.903 40.903 45.369 -4.466 RESID 170 (L): H 7.334 7.334 6.767 0.567 RESID 171 (L): N 120.084 120.084 121.327 -1.243 RESID 171 (L): HA 4.040 4.040 4.528 -0.488 RESID 171 (L): C 178.231 178.231 176.774 1.457 RESID 171 (L): CA 55.750 55.750 54.627 1.123 RESID 171 (L): CB 41.734 41.734 43.158 -1.424 RESID 171 (L): H 8.614 8.614 8.450 0.164 RESID 172 (K): N 121.059 121.059 121.456 -0.397 RESID 172 (K): HA 4.333 4.333 4.477 -0.144 RESID 172 (K): C 174.388 174.388 175.883 -1.495 RESID 172 (K): CA 55.903 55.903 54.008 1.895 RESID 172 (K): CB 32.681 32.681 31.533 1.148 RESID 172 (K): H 8.468 8.468 8.156 0.312 RESID 173 (T): N 116.267 116.267 121.498 -5.231 RESID 173 (T): HA 4.261 4.261 4.182 0.079 RESID 173 (T): C 174.267 174.267 174.166 0.101 RESID 173 (T): CA 61.867 61.867 63.879 -2.012 RESID 173 (T): CB 69.848 69.848 68.430 1.418 RESID 173 (T): H 8.095 8.095 8.696 -0.601 RESID 174 (E): N 123.648 123.648 127.282 -3.634 RESID 174 (E): HA 4.288 4.288 4.627 -0.339 RESID 174 (E): C 175.178 175.178 174.958 0.220 RESID 174 (E): CA 56.205 56.205 56.005 0.201 RESID 174 (E): CB 30.353 30.353 31.606 -1.253 RESID 174 (E): H 8.293 8.293 8.354 -0.061 N HA C CA CB H RESID 53 (I): ----- ----- ----- ----- -1.462 ----- RESID 58 (Y): ----- 0.122 -0.492 -1.794 -0.471 ----- RESID 59 (E): -1.019 ----- ----- 1.088 -0.678 1.020 RESID 60 (A): -0.242 ----- ----- 0.041 0.204 -0.367 RESID 61 (A): 0.357 -0.131 ----- 0.357 0.732 0.764 RESID 62 (L): 0.933 -0.356 -8.144 0.516 0.459 0.765 RESID 63 (Y): -0.594 -0.089 1.079 -0.226 -0.109 -0.792 RESID 64 (K): 0.553 -0.607 -2.236 1.706 0.231 0.268 RESID 65 (S): 3.682 -0.253 0.465 0.697 0.862 -0.053 RESID 66 (K): -4.848 0.061 1.262 0.869 0.077 0.406 RESID 67 (T): -0.816 -0.414 -0.428 0.434 -0.063 0.161 RESID 68 (S): -0.025 -0.064 -0.066 0.848 0.668 0.220 RESID 69 (N): -10.079 -0.323 -0.410 -0.007 1.227 0.000 RESID 70 (K): -5.080 -0.110 ----- 0.527 -0.597 0.016 RESID 71 (P): ----- -0.022 -3.663 -0.411 -0.384 ----- RESID 72 (L): -2.598 0.757 -1.384 -1.033 2.506 1.081 RESID 73 (M): 3.981 ----- -2.475 0.921 2.993 0.324 RESID 74 (I): -4.192 0.317 1.313 0.109 -0.316 -0.215 RESID 75 (I): -3.264 -0.944 0.982 0.641 0.643 -0.133 RESID 76 (H): 2.358 ----- ----- 2.301 -4.099 -0.112 RESID 77 (H): ----- -0.035 -1.755 -0.779 3.004 ----- RESID 78 (L): -6.134 -0.064 1.096 0.663 1.087 -1.170 RESID 79 (D): 5.107 0.071 0.940 1.889 -0.821 0.289 RESID 80 (E): -2.794 -0.082 -0.326 0.503 -0.618 0.537 RESID 81 (C): 7.997 0.114 3.209 0.660 0.081 -0.075 RESID 82 (P): ----- 0.189 ----- 1.002 0.544 ----- RESID 83 (H): 2.306 0.159 1.753 1.620 -0.842 0.665 RESID 84 (S): 10.921 0.213 -0.197 3.164 3.287 2.438 RESID 85 (Q): -1.139 -0.387 0.531 -0.156 -0.622 0.128 RESID 86 (A): -1.219 -0.032 0.985 -0.017 0.213 -0.336 RESID 87 (L): 0.510 -0.205 ----- 1.049 -0.031 0.162 RESID 88 (K): -0.423 ----- ----- ----- ----- -0.254 RESID 89 (K): -3.347 -0.352 -0.015 0.072 0.365 -1.099 RESID 90 (V): -3.878 -0.035 1.123 0.962 0.089 -0.647 RESID 91 (F): 0.372 -0.369 0.344 0.145 2.557 0.756 RESID 92 (A): -1.819 -0.172 2.673 0.308 0.088 0.269 RESID 93 (E): -4.720 -0.021 -0.487 -1.728 0.442 -1.004 RESID 94 (N): 1.407 -0.298 -0.737 1.759 -0.775 -0.203 RESID 95 (K): 1.945 -0.464 1.626 0.429 0.003 -0.161 RESID 96 (E): 0.742 -0.108 0.966 1.083 -0.024 -0.648 RESID 97 (I): 2.899 -0.417 -0.200 1.457 0.030 1.020 RESID 98 (Q): -3.359 -0.330 -0.122 -0.452 0.422 0.601 RESID 99 (K): -3.261 -0.066 0.781 -1.306 -0.300 -0.485 RESID 100 (L): 3.292 0.150 0.306 -0.697 -0.119 0.547 RESID 101 (A): -0.473 -0.495 -1.780 0.426 -1.029 0.956 RESID 102 (E): -3.704 0.046 0.543 -0.409 0.201 -0.825 RESID 103 (Q): -0.247 0.139 -2.779 -1.524 -0.288 0.879 RESID 104 (F): 1.467 -0.064 1.707 0.891 0.118 0.665 RESID 105 (V): 0.568 -0.261 -0.501 0.942 -0.963 0.206 RESID 106 (L): 1.823 0.233 ----- -0.469 -0.887 -0.113 RESID 107 (L): -2.853 ----- ----- ----- ----- 0.221 RESID 108 (N): 7.585 ----- ----- -0.843 2.936 1.451 RESID 109 (L): 1.712 ----- ----- ----- ----- 0.995 RESID 110 (V): ----- 1.214 ----- -4.459 ----- ----- RESID 111 (Y): -8.572 0.169 1.053 -0.064 0.288 0.060 RESID 114 (T): ----- 0.029 ----- -2.040 -0.750 ----- RESID 115 (D): -2.006 ----- 2.674 -1.039 ----- -0.368 RESID 116 (K): 7.625 -0.201 2.799 0.406 -1.410 1.286 RESID 117 (H): 0.868 -0.199 -1.291 -0.217 -2.297 0.334 RESID 118 (L): -5.930 -0.013 -1.082 -2.618 -0.947 -0.547 RESID 119 (S): 1.494 -0.176 1.358 -0.457 -2.382 -0.342 RESID 120 (P): ----- 0.014 0.302 0.644 -0.317 ----- RESID 121 (D): 0.370 0.410 -1.957 -2.728 -0.355 0.826 RESID 122 (G): -1.108 ----- -1.514 -1.918 ----- -1.212 RESID 123 (Q): 2.293 -0.421 -0.915 -0.595 -1.515 -0.263 RESID 124 (Y): -0.161 -0.112 -0.665 -1.835 0.150 -1.853 RESID 125 (V): -14.900 0.051 -1.276 -0.402 1.394 -0.249 RESID 127 (R): ----- 1.054 ----- -4.001 ----- ----- RESID 128 (I): 11.084 -0.035 ----- 0.747 -0.903 1.056 RESID 129 (M): -1.000 ----- 0.387 -2.529 -3.396 -0.591 RESID 130 (F): -4.219 0.006 1.516 0.039 -0.472 0.283 RESID 131 (V): -2.371 0.110 1.582 1.067 -1.595 1.792 RESID 132 (D): 6.570 0.091 0.932 -0.007 2.209 0.287 RESID 133 (P): ----- 0.075 -1.084 0.084 -0.352 ----- RESID 134 (S): -2.963 -0.217 -0.622 -0.956 0.739 -0.003 RESID 135 (L): 0.160 -0.492 -0.333 -0.045 -5.663 0.166 RESID 136 (T): 10.755 0.047 0.129 0.519 1.421 -0.047 RESID 137 (V): 7.191 -0.375 1.068 1.621 0.102 0.642 RESID 138 (R): -0.451 0.082 2.225 -3.578 -4.885 0.521 RESID 139 (A): 4.670 -0.418 -6.150 1.699 -1.317 -0.533 RESID 140 (D): -5.330 -0.370 0.043 -0.536 -1.582 1.012 RESID 141 (I): 3.027 0.040 -0.458 1.870 -4.914 0.038 RESID 142 (T): 0.346 0.166 1.005 -1.494 1.936 -0.301 RESID 143 (G): 2.575 ----- 0.344 0.335 ----- 0.676 RESID 144 (R): -1.627 -0.344 1.124 -0.261 -0.205 -0.336 RESID 145 (Y): 4.193 -0.124 2.205 0.028 -2.610 0.747 RESID 146 (S): 2.248 -0.529 -0.173 1.577 -0.938 -0.214 RESID 147 (N): -4.307 -0.063 -1.742 -0.986 -0.315 -0.007 RESID 148 (R): 0.450 -0.254 1.289 -0.175 1.021 -1.389 RESID 149 (L): 2.354 -0.725 -0.014 2.444 -0.709 1.514 RESID 150 (Y): -3.808 0.292 0.802 -0.886 -0.092 0.199 RESID 151 (A): -8.640 0.777 1.902 0.723 0.198 -0.841 RESID 152 (Y): 1.608 -0.103 -1.685 2.552 3.961 -0.974 RESID 153 (E): 0.073 0.268 0.278 -0.006 -0.478 1.954 RESID 154 (P): ----- -0.168 -0.872 0.867 0.064 ----- RESID 155 (A): -3.611 0.149 -0.215 -1.141 -0.026 -0.426 RESID 156 (D): -0.066 0.553 -0.182 -0.091 2.122 0.635 RESID 157 (T): -2.658 -0.325 0.479 1.008 -0.398 -0.115 RESID 158 (A): -0.994 0.005 0.812 0.499 -0.462 0.714 RESID 159 (L): 2.161 0.070 -0.325 0.322 -0.210 -0.213 RESID 160 (L): -0.387 -0.099 -0.808 0.492 -0.122 0.493 RESID 161 (L): -0.104 0.072 0.134 0.352 0.475 -0.142 RESID 162 (D): 1.216 -0.032 0.543 0.401 -0.382 -0.332 RESID 163 (N): 4.759 -0.215 -0.020 -0.420 -2.065 0.644 RESID 164 (M): 2.715 -0.551 0.084 1.142 2.695 0.271 RESID 165 (K): -0.538 -0.214 0.851 1.758 0.028 0.169 RESID 166 (K): -0.090 -0.170 0.312 1.785 0.886 0.440 RESID 167 (A): 1.721 -0.663 -0.287 0.682 -0.313 -0.260 RESID 168 (L): -2.908 -0.148 0.785 -0.378 0.204 -0.305 RESID 169 (K): 7.773 0.269 -0.322 0.260 -4.398 -0.150 RESID 170 (L): 2.581 -1.417 3.416 2.009 -4.466 0.567 RESID 171 (L): -1.243 -0.488 1.457 1.123 -1.424 0.164 RESID 172 (K): -0.397 -0.144 -1.495 1.895 1.148 0.312 RESID 173 (T): -5.231 0.079 0.101 -2.012 1.418 -0.601 RESID 174 (E): -3.634 -0.339 0.220 0.201 -1.253 -0.061 DATA CS_STAT_INFO N RMS: 4.176 ppm Count: 105 Average Difference: 0.066 +/- 4.196 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 107 Average Difference: 0.087 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 1.654 ppm Count: 98 Average Difference: -0.043 +/- 1.662 ppm DATA CS_STAT_INFO CA RMS: 1.338 ppm Count: 112 Average Difference: -0.085 +/- 1.341 ppm DATA CS_STAT_INFO CB RMS: 1.679 ppm Count: 108 Average Difference: 0.196 +/- 1.675 ppm DATA CS_STAT_INFO HN RMS: 0.736 ppm Count: 105 Average Difference: -0.119 +/- 0.730 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 52 (L): N 120.529 120.529 121.146 -0.617 RESID 52 (L): HA 4.317 4.317 4.769 -0.452 RESID 52 (L): CA 53.456 53.456 54.227 -0.770 RESID 52 (L): CB 42.494 42.494 43.884 -1.390 RESID 52 (L): H 7.103 7.103 7.801 -0.698 RESID 53 (I): CB 36.458 36.458 40.187 -3.729 RESID 58 (Y): HA 4.359 4.359 3.963 0.396 RESID 58 (Y): C 176.387 176.387 177.570 -1.183 RESID 58 (Y): CA 59.597 59.597 63.144 -3.547 RESID 58 (Y): CB 38.572 38.572 38.011 0.560 RESID 59 (E): N 117.335 117.335 119.509 -2.174 RESID 59 (E): CA 60.871 60.871 59.402 1.469 RESID 59 (E): CB 28.494 28.494 29.325 -0.831 RESID 59 (E): H 9.191 9.191 8.718 0.473 RESID 60 (A): N 120.861 120.861 120.793 0.068 RESID 60 (A): CA 54.555 54.555 53.845 0.710 RESID 60 (A): CB 18.528 18.528 18.200 0.328 RESID 60 (A): H 7.688 7.688 7.442 0.246 RESID 61 (A): N 123.402 123.402 123.647 -0.245 RESID 61 (A): HA 3.900 3.900 3.942 -0.042 RESID 61 (A): CA 55.346 55.346 55.038 0.308 RESID 61 (A): CB 19.104 19.104 18.269 0.835 RESID 61 (A): H 8.225 8.225 7.755 0.470 RESID 62 (L): N 118.742 118.742 118.188 0.554 RESID 62 (L): HA 3.700 3.700 4.031 -0.331 RESID 62 (L): C 171.911 171.911 179.801 -7.890 RESID 62 (L): CA 57.654 57.654 57.485 0.169 RESID 62 (L): CB 41.905 41.905 41.728 0.177 RESID 62 (L): H 8.336 8.336 7.698 0.638 RESID 63 (Y): N 117.594 117.594 119.071 -1.477 RESID 63 (Y): HA 4.007 4.007 4.174 -0.167 RESID 63 (Y): C 179.075 179.075 177.358 1.717 RESID 63 (Y): CA 61.769 61.769 60.916 0.853 RESID 63 (Y): CB 38.071 38.071 38.410 -0.339 RESID 63 (Y): H 7.279 7.279 7.553 -0.274 RESID 64 (K): N 121.077 121.077 121.190 -0.113 RESID 64 (K): HA 3.663 3.663 3.805 -0.142 RESID 64 (K): C 176.394 176.394 178.954 -2.560 RESID 64 (K): CA 59.230 59.230 59.753 -0.523 RESID 64 (K): CB 32.573 32.573 32.448 0.125 RESID 64 (K): H 8.472 8.472 8.393 0.079 RESID 65 (S): N 117.933 117.933 113.711 4.222 RESID 65 (S): HA 4.160 4.160 4.235 -0.075 RESID 65 (S): C 176.518 176.518 176.097 0.421 RESID 65 (S): CA 61.706 61.706 61.151 0.555 RESID 65 (S): CB 64.022 64.022 63.139 0.883 RESID 65 (S): H 8.500 8.500 8.203 0.297 RESID 66 (K): N 117.248 117.248 121.641 -4.393 RESID 66 (K): HA 4.301 4.301 4.076 0.225 RESID 66 (K): C 179.721 179.721 177.851 1.870 RESID 66 (K): CA 59.165 59.165 58.694 0.471 RESID 66 (K): CB 32.372 32.372 32.358 0.014 RESID 66 (K): H 8.020 8.020 7.471 0.549 RESID 67 (T): N 109.772 109.772 111.090 -1.318 RESID 67 (T): HA 3.883 3.883 4.176 -0.293 RESID 67 (T): C 176.237 176.237 176.271 -0.034 RESID 67 (T): CA 64.813 64.813 64.200 0.613 RESID 67 (T): CB 69.445 69.445 69.047 0.398 RESID 67 (T): H 7.844 7.844 7.391 0.453 RESID 68 (S): N 115.610 115.610 115.585 0.025 RESID 68 (S): HA 4.369 4.369 4.294 0.075 RESID 68 (S): C 174.628 174.628 175.143 -0.515 RESID 68 (S): CA 59.242 59.242 59.261 -0.019 RESID 68 (S): CB 65.166 65.166 64.241 0.925 RESID 68 (S): H 8.047 8.047 7.734 0.313 RESID 69 (N): N 110.215 110.215 115.370 -5.155 RESID 69 (N): HA 4.181 4.181 4.366 -0.185 RESID 69 (N): C 173.253 173.253 173.854 -0.601 RESID 69 (N): CA 54.302 54.302 54.745 -0.443 RESID 69 (N): CB 38.506 38.506 36.968 1.538 RESID 69 (N): H 8.061 8.061 8.149 -0.088 RESID 70 (K): N 117.312 117.312 119.653 -2.341 RESID 70 (K): HA 4.676 4.676 4.629 0.047 RESID 70 (K): CA 53.385 53.385 53.416 -0.031 RESID 70 (K): CB 34.049 34.049 33.437 0.612 RESID 70 (K): H 7.589 7.589 7.332 0.257 RESID 71 (P): HA 4.371 4.371 4.240 0.131 RESID 71 (P): C 172.189 172.189 175.305 -3.116 RESID 71 (P): CA 62.356 62.356 62.858 -0.503 RESID 71 (P): CB 31.785 31.785 32.072 -0.287 RESID 72 (L): N 122.894 122.894 122.860 0.034 RESID 72 (L): HA 5.392 5.392 4.768 0.624 RESID 72 (L): C 174.422 174.422 175.171 -0.749 RESID 72 (L): CA 52.656 52.656 52.959 -0.303 RESID 72 (L): CB 45.220 45.220 44.954 0.266 RESID 72 (L): H 8.936 8.936 8.461 0.475 RESID 73 (M): N 128.922 128.922 125.961 2.961 RESID 73 (M): C 172.488 172.488 174.962 -2.474 RESID 73 (M): CA 54.806 54.806 54.419 0.387 RESID 73 (M): CB 35.127 35.127 35.266 -0.139 RESID 73 (M): H 8.965 8.965 8.313 0.652 RESID 74 (I): N 124.016 124.016 124.456 -0.440 RESID 74 (I): HA 4.819 4.819 4.641 0.178 RESID 74 (I): C 175.018 175.018 173.891 1.127 RESID 74 (I): CA 59.688 59.688 60.635 -0.947 RESID 74 (I): CB 40.407 40.407 37.547 2.861 RESID 74 (I): H 8.727 8.727 8.444 0.283 RESID 75 (I): N 126.837 126.837 127.688 -0.851 RESID 75 (I): HA 4.038 4.038 5.168 -1.130 RESID 75 (I): C 175.282 175.282 175.379 -0.097 RESID 75 (I): CA 60.408 60.408 58.833 1.575 RESID 75 (I): CB 40.028 40.028 37.815 2.213 RESID 75 (I): H 8.587 8.587 8.191 0.396 RESID 76 (H): N 128.633 128.633 126.097 2.536 RESID 76 (H): CA 56.453 56.453 54.853 1.599 RESID 76 (H): CB 29.368 29.368 34.771 -5.403 RESID 76 (H): H 9.145 9.145 8.275 0.870 RESID 77 (H): HA 4.822 4.822 4.880 -0.058 RESID 77 (H): C 170.942 170.942 172.630 -1.688 RESID 77 (H): CA 54.441 54.441 55.518 -1.077 RESID 77 (H): CB 34.768 34.768 31.695 3.072 RESID 78 (L): N 114.526 114.526 118.751 -4.225 RESID 78 (L): HA 4.540 4.540 4.699 -0.159 RESID 78 (L): C 177.855 177.855 177.634 0.221 RESID 78 (L): CA 54.020 54.020 52.983 1.037 RESID 78 (L): CB 46.643 46.643 46.018 0.625 RESID 78 (L): H 7.077 7.077 8.558 -1.481 RESID 79 (D): N 123.675 123.675 120.083 3.592 RESID 79 (D): HA 4.452 4.452 4.485 -0.033 RESID 79 (D): C 177.872 177.872 176.424 1.448 RESID 79 (D): CA 57.458 57.458 55.510 1.948 RESID 79 (D): CB 40.739 40.739 40.959 -0.221 RESID 79 (D): H 8.783 8.783 8.948 -0.165 RESID 80 (E): N 115.578 115.578 116.071 -0.493 RESID 80 (E): HA 4.156 4.156 4.382 -0.226 RESID 80 (E): C 175.108 175.108 175.825 -0.717 RESID 80 (E): CA 56.661 56.661 55.872 0.789 RESID 80 (E): CB 28.604 28.604 28.861 -0.257 RESID 80 (E): H 9.146 9.146 8.155 0.991 RESID 81 (C): N 125.642 125.642 119.948 5.694 RESID 81 (C): HA 4.814 4.814 4.708 0.106 RESID 81 (C): C 175.453 175.453 172.563 2.890 RESID 81 (C): CA 56.298 56.298 55.188 1.110 RESID 81 (C): CB 30.378 30.378 29.205 1.173 RESID 81 (C): H 7.146 7.146 7.199 -0.053 RESID 82 (P): HA 4.311 4.311 4.094 0.217 RESID 82 (P): CA 64.536 64.536 63.295 1.241 RESID 82 (P): CB 32.069 32.069 31.594 0.475 RESID 83 (H): N 124.416 124.416 121.895 2.521 RESID 83 (H): HA 4.511 4.511 4.348 0.163 RESID 83 (H): C 178.820 178.820 177.421 1.399 RESID 83 (H): CA 59.042 59.042 57.245 1.797 RESID 83 (H): CB 28.921 28.921 30.107 -1.186 RESID 83 (H): H 8.936 8.936 8.325 0.611 RESID 84 (S): N 129.973 129.973 119.538 10.435 RESID 84 (S): HA 4.152 4.152 4.014 0.138 RESID 84 (S): C 175.397 175.397 175.658 -0.261 RESID 84 (S): CA 63.873 63.873 62.397 1.476 RESID 84 (S): CB 65.516 65.516 62.886 2.630 RESID 84 (S): H 11.408 11.408 9.107 2.301 RESID 85 (Q): N 118.214 118.214 120.157 -1.943 RESID 85 (Q): HA 3.701 3.701 4.078 -0.377 RESID 85 (Q): C 178.213 178.213 177.831 0.382 RESID 85 (Q): CA 58.201 58.201 58.247 -0.046 RESID 85 (Q): CB 27.294 27.294 27.965 -0.671 RESID 85 (Q): H 8.192 8.192 8.118 0.074 RESID 86 (A): N 121.790 121.790 122.448 -0.658 RESID 86 (A): HA 4.099 4.099 4.222 -0.123 RESID 86 (A): C 180.512 180.512 179.286 1.226 RESID 86 (A): CA 54.742 54.742 54.595 0.147 RESID 86 (A): CB 18.559 18.559 18.566 -0.007 RESID 86 (A): H 7.748 7.748 8.220 -0.472 RESID 87 (L): N 118.528 118.528 118.748 -0.220 RESID 87 (L): HA 4.076 4.076 4.251 -0.175 RESID 87 (L): CA 57.266 57.266 56.902 0.364 RESID 87 (L): CB 41.947 41.947 42.234 -0.287 RESID 87 (L): H 7.918 7.918 7.572 0.346 RESID 88 (K): N 120.398 120.398 119.037 1.361 RESID 88 (K): H 7.932 7.932 8.723 -0.791 RESID 89 (K): N 115.219 115.219 120.087 -4.868 RESID 89 (K): HA 3.790 3.790 4.111 -0.321 RESID 89 (K): C 178.614 178.614 178.796 -0.182 RESID 89 (K): CA 59.308 59.308 59.643 -0.335 RESID 89 (K): CB 32.530 32.530 32.472 0.058 RESID 89 (K): H 6.889 6.889 7.554 -0.665 RESID 90 (V): N 110.991 110.991 116.197 -5.206 RESID 90 (V): HA 4.049 4.049 3.925 0.124 RESID 90 (V): C 178.054 178.054 177.564 0.490 RESID 90 (V): CA 64.467 64.467 64.880 -0.413 RESID 90 (V): CB 31.625 31.625 31.211 0.414 RESID 90 (V): H 6.748 6.748 7.436 -0.688 RESID 91 (F): N 124.010 124.010 122.568 1.442 RESID 91 (F): HA 3.829 3.829 4.299 -0.470 RESID 91 (F): C 177.496 177.496 175.743 1.753 RESID 91 (F): CA 61.854 61.854 61.571 0.283 RESID 91 (F): CB 41.828 41.828 39.366 2.462 RESID 91 (F): H 8.722 8.722 7.920 0.802 RESID 92 (A): N 118.444 118.444 120.360 -1.916 RESID 92 (A): HA 4.185 4.185 4.071 0.114 RESID 92 (A): C 180.660 180.660 179.669 0.991 RESID 92 (A): CA 54.288 54.288 54.839 -0.551 RESID 92 (A): CB 18.487 18.487 18.478 0.009 RESID 92 (A): H 8.695 8.695 8.011 0.684 RESID 93 (E): N 112.263 112.263 117.317 -5.054 RESID 93 (E): HA 4.156 4.156 4.127 0.029 RESID 93 (E): C 175.641 175.641 177.216 -1.575 RESID 93 (E): CA 55.883 55.883 58.337 -2.454 RESID 93 (E): CB 30.495 30.495 30.231 0.264 RESID 93 (E): H 7.108 7.108 7.930 -0.822 RESID 94 (N): N 120.422 120.422 118.056 2.366 RESID 94 (N): HA 4.590 4.590 4.788 -0.198 RESID 94 (N): C 174.151 174.151 175.205 -1.054 RESID 94 (N): CA 54.056 54.056 51.260 2.796 RESID 94 (N): CB 38.723 38.723 37.459 1.264 RESID 94 (N): H 7.269 7.269 8.197 -0.928 RESID 95 (K): N 127.497 127.497 124.169 3.328 RESID 95 (K): HA 3.770 3.770 3.861 -0.091 RESID 95 (K): C 178.959 178.959 177.327 1.632 RESID 95 (K): CA 59.337 59.337 58.637 0.700 RESID 95 (K): CB 32.170 32.170 32.008 0.162 RESID 95 (K): H 8.672 8.672 8.353 0.319 RESID 96 (E): N 119.409 119.409 119.925 -0.516 RESID 96 (E): HA 3.984 3.984 4.053 -0.069 RESID 96 (E): C 179.574 179.574 178.822 0.752 RESID 96 (E): CA 59.955 59.955 58.772 1.183 RESID 96 (E): CB 29.246 29.246 29.557 -0.311 RESID 96 (E): H 7.988 7.988 7.789 0.199 RESID 97 (I): N 122.621 122.621 119.663 2.958 RESID 97 (I): HA 3.224 3.224 3.854 -0.630 RESID 97 (I): C 177.158 177.158 177.596 -0.438 RESID 97 (I): CA 65.787 65.787 64.302 1.485 RESID 97 (I): CB 37.710 37.710 38.370 -0.660 RESID 97 (I): H 8.484 8.484 7.879 0.605 RESID 98 (Q): N 115.619 115.619 119.782 -4.163 RESID 98 (Q): HA 3.481 3.481 2.802 0.679 RESID 98 (Q): C 178.097 178.097 178.060 0.037 RESID 98 (Q): CA 58.601 58.601 58.970 -0.369 RESID 98 (Q): CB 28.834 28.834 28.085 0.749 RESID 98 (Q): H 8.046 8.046 7.262 0.784 RESID 99 (K): N 116.464 116.464 118.328 -1.864 RESID 99 (K): HA 4.125 4.125 3.983 0.142 RESID 99 (K): C 179.740 179.740 179.110 0.630 RESID 99 (K): CA 57.955 57.955 59.018 -1.063 RESID 99 (K): CB 32.054 32.054 32.145 -0.091 RESID 99 (K): H 7.578 7.578 8.078 -0.500 RESID 100 (L): N 122.576 122.576 118.908 3.668 RESID 100 (L): HA 4.128 4.128 3.950 0.178 RESID 100 (L): C 178.481 178.481 177.363 1.118 RESID 100 (L): CA 57.044 57.044 56.945 0.099 RESID 100 (L): CB 41.883 41.883 41.700 0.183 RESID 100 (L): H 7.916 7.916 7.431 0.485 RESID 101 (A): N 119.534 119.534 120.031 -0.497 RESID 101 (A): HA 3.810 3.810 4.242 -0.432 RESID 101 (A): C 177.520 177.520 178.520 -1.000 RESID 101 (A): CA 54.772 54.772 53.422 1.350 RESID 101 (A): CB 17.737 17.737 19.281 -1.544 RESID 101 (A): H 8.511 8.511 7.242 1.269 RESID 102 (E): N 113.081 113.081 117.783 -4.702 RESID 102 (E): HA 4.113 4.113 4.150 -0.037 RESID 102 (E): C 178.295 178.295 177.717 0.578 RESID 102 (E): CA 58.285 58.285 58.585 -0.300 RESID 102 (E): CB 29.952 29.952 29.950 0.002 RESID 102 (E): H 7.039 7.039 7.952 -0.913 RESID 103 (Q): N 116.244 116.244 116.368 -0.124 RESID 103 (Q): HA 4.107 4.107 4.369 -0.262 RESID 103 (Q): C 173.173 173.173 176.612 -3.439 RESID 103 (Q): CA 56.094 56.094 56.898 -0.804 RESID 103 (Q): CB 28.703 28.703 29.337 -0.634 RESID 103 (Q): H 8.167 8.167 7.579 0.588 RESID 104 (F): N 116.822 116.822 117.195 -0.373 RESID 104 (F): HA 4.645 4.645 4.618 0.027 RESID 104 (F): C 177.346 177.346 176.528 0.818 RESID 104 (F): CA 57.254 57.254 57.816 -0.562 RESID 104 (F): CB 40.897 40.897 39.956 0.941 RESID 104 (F): H 7.633 7.633 7.513 0.120 RESID 105 (V): N 120.799 120.799 118.252 2.547 RESID 105 (V): HA 3.867 3.867 4.195 -0.328 RESID 105 (V): C 174.191 174.191 174.670 -0.479 RESID 105 (V): CA 63.450 63.450 61.252 2.198 RESID 105 (V): CB 31.566 31.566 32.901 -1.335 RESID 105 (V): H 8.943 8.943 8.399 0.544 RESID 106 (L): N 129.105 129.105 122.591 6.514 RESID 106 (L): HA 4.850 4.850 4.671 0.179 RESID 106 (L): CA 53.854 53.854 53.998 -0.144 RESID 106 (L): CB 44.478 44.478 45.608 -1.130 RESID 106 (L): H 8.432 8.432 8.723 -0.291 RESID 107 (L): N 123.682 123.682 123.189 0.493 RESID 107 (L): H 8.298 8.298 8.274 0.024 RESID 108 (N): N 125.520 125.520 119.993 5.527 RESID 108 (N): CA 51.631 51.631 54.262 -2.631 RESID 108 (N): CB 41.484 41.484 38.417 3.067 RESID 108 (N): H 9.761 9.761 8.062 1.699 RESID 109 (L): N 122.070 122.070 125.880 -3.810 RESID 109 (L): H 8.563 8.563 7.849 0.714 RESID 110 (V): HA 5.100 5.100 3.385 1.715 RESID 110 (V): CA 59.157 59.157 62.697 -3.540 RESID 111 (Y): N 120.641 120.641 117.997 2.644 RESID 111 (Y): HA 4.569 4.569 4.414 0.155 RESID 111 (Y): C 175.393 175.393 175.230 0.163 RESID 111 (Y): CA 57.736 57.736 57.493 0.243 RESID 111 (Y): CB 39.426 39.426 39.141 0.285 RESID 111 (Y): H 8.255 8.255 7.574 0.681 RESID 114 (T): HA 4.180 4.180 4.202 -0.022 RESID 114 (T): CA 61.295 61.295 62.220 -0.925 RESID 114 (T): CB 68.683 68.683 69.588 -0.905 RESID 115 (D): N 121.026 121.026 124.432 -3.406 RESID 115 (D): C 177.959 177.959 176.606 1.353 RESID 115 (D): CA 53.276 53.276 53.931 -0.655 RESID 115 (D): H 7.746 7.746 8.510 -0.764 RESID 116 (K): N 129.056 129.056 123.676 5.380 RESID 116 (K): HA 3.828 3.828 4.073 -0.245 RESID 116 (K): C 179.118 179.118 177.536 1.582 RESID 116 (K): CA 57.957 57.957 57.028 0.929 RESID 116 (K): CB 31.273 31.273 31.580 -0.307 RESID 116 (K): H 8.873 8.873 8.665 0.208 RESID 117 (H): N 116.887 116.887 116.403 0.484 RESID 117 (H): HA 4.290 4.290 4.456 -0.166 RESID 117 (H): C 175.622 175.622 175.546 0.076 RESID 117 (H): CA 57.865 57.865 57.395 0.470 RESID 117 (H): CB 27.704 27.704 28.657 -0.953 RESID 117 (H): H 8.707 8.707 8.152 0.555 RESID 118 (L): N 113.733 113.733 120.400 -6.667 RESID 118 (L): HA 4.290 4.290 4.298 -0.008 RESID 118 (L): C 175.949 175.949 176.219 -0.270 RESID 118 (L): CA 53.982 53.982 55.999 -2.017 RESID 118 (L): CB 41.734 41.734 42.956 -1.222 RESID 118 (L): H 7.332 7.332 7.280 0.052 RESID 119 (S): N 111.979 111.979 110.912 1.067 RESID 119 (S): HA 4.632 4.632 4.957 -0.325 RESID 119 (S): C 173.830 173.830 172.481 1.349 RESID 119 (S): CA 55.581 55.581 55.029 0.552 RESID 119 (S): CB 62.367 62.367 63.840 -1.472 RESID 119 (S): H 7.268 7.268 7.414 -0.146 RESID 120 (P): HA 4.384 4.384 4.310 0.074 RESID 120 (P): C 177.881 177.881 177.720 0.161 RESID 120 (P): CA 65.292 65.292 64.834 0.458 RESID 120 (P): CB 31.942 31.942 32.112 -0.170 RESID 121 (D): N 117.614 117.614 119.059 -1.445 RESID 121 (D): HA 4.960 4.960 4.509 0.451 RESID 121 (D): C 174.734 174.734 176.079 -1.345 RESID 121 (D): CA 51.999 51.999 55.323 -3.324 RESID 121 (D): CB 40.327 40.327 39.682 0.645 RESID 121 (D): H 8.882 8.882 8.322 0.560 RESID 122 (G): N 106.815 106.815 106.516 0.299 RESID 122 (G): C 173.401 173.401 174.432 -1.031 RESID 122 (G): CA 43.814 43.814 43.882 -0.068 RESID 122 (G): H 6.973 6.973 8.082 -1.109 RESID 123 (Q): N 118.319 118.319 119.832 -1.513 RESID 123 (Q): HA 3.984 3.984 4.152 -0.168 RESID 123 (Q): C 174.141 174.141 174.978 -0.837 RESID 123 (Q): CA 54.717 54.717 55.801 -1.084 RESID 123 (Q): CB 27.267 27.267 28.826 -1.559 RESID 123 (Q): H 8.224 8.224 7.809 0.415 RESID 124 (Y): N 117.220 117.220 120.001 -2.781 RESID 124 (Y): HA 4.596 4.596 4.502 0.094 RESID 124 (Y): C 173.402 173.402 176.387 -2.985 RESID 124 (Y): CA 54.672 54.672 58.225 -3.553 RESID 124 (Y): CB 38.970 38.970 39.270 -0.300 RESID 124 (Y): H 5.954 5.954 7.691 -1.737 RESID 125 (V): N 109.249 109.249 122.130 -12.881 RESID 125 (V): HA 4.572 4.572 4.291 0.281 RESID 125 (V): C 173.254 173.254 174.264 -1.010 RESID 125 (V): CA 57.982 57.982 62.429 -4.447 RESID 125 (V): CB 35.376 35.376 30.618 4.758 RESID 125 (V): H 8.303 8.303 8.117 0.186 RESID 127 (R): HA 5.178 5.178 3.885 1.293 RESID 127 (R): CA 55.689 55.689 58.547 -2.858 RESID 128 (I): N 127.696 127.696 115.972 11.724 RESID 128 (I): HA 5.088 5.088 3.711 1.377 RESID 128 (I): CA 61.063 61.063 63.307 -2.244 RESID 128 (I): CB 39.101 39.101 37.271 1.830 RESID 128 (I): H 9.099 9.099 8.327 0.772 RESID 129 (M): N 122.683 122.683 117.645 5.038 RESID 129 (M): C 174.006 174.006 173.628 0.378 RESID 129 (M): CA 51.503 51.503 54.724 -3.221 RESID 129 (M): CB 34.764 34.764 37.046 -2.282 RESID 129 (M): H 8.496 8.496 7.988 0.508 RESID 130 (F): N 118.014 118.014 116.127 1.887 RESID 130 (F): HA 5.589 5.589 5.051 0.538 RESID 130 (F): C 174.811 174.811 173.723 1.088 RESID 130 (F): CA 56.432 56.432 56.173 0.259 RESID 130 (F): CB 41.941 41.941 41.914 0.027 RESID 130 (F): H 8.573 8.573 7.793 0.780 RESID 131 (V): N 122.847 122.847 114.963 7.884 RESID 131 (V): HA 4.337 4.337 4.620 -0.283 RESID 131 (V): C 174.303 174.303 175.133 -0.830 RESID 131 (V): CA 61.405 61.405 60.016 1.389 RESID 131 (V): CB 34.679 34.679 34.996 -0.317 RESID 131 (V): H 9.855 9.855 9.322 0.533 RESID 132 (D): N 128.042 128.042 124.429 3.613 RESID 132 (D): HA 4.883 4.883 4.885 -0.002 RESID 132 (D): C 174.958 174.958 175.714 -0.756 RESID 132 (D): CA 53.082 53.082 54.380 -1.298 RESID 132 (D): CB 45.484 45.484 40.721 4.763 RESID 132 (D): H 8.399 8.399 8.028 0.371 RESID 133 (P): HA 4.566 4.566 4.314 0.252 RESID 133 (P): C 175.650 175.650 176.991 -1.341 RESID 133 (P): CA 65.207 65.207 64.013 1.194 RESID 133 (P): CB 31.858 31.858 32.034 -0.176 RESID 134 (S): N 111.171 111.171 112.995 -1.824 RESID 134 (S): HA 4.122 4.122 4.349 -0.227 RESID 134 (S): C 175.303 175.303 174.535 0.768 RESID 134 (S): CA 60.237 60.237 59.198 1.039 RESID 134 (S): CB 64.471 64.471 62.855 1.616 RESID 134 (S): H 8.154 8.154 8.293 -0.139 RESID 135 (L): N 118.112 118.112 117.157 0.955 RESID 135 (L): HA 3.683 3.683 4.112 -0.429 RESID 135 (L): C 175.886 175.886 176.262 -0.376 RESID 135 (L): CA 56.548 56.548 55.683 0.865 RESID 135 (L): CB 36.922 36.922 38.965 -2.043 RESID 135 (L): H 9.194 9.194 7.794 1.400 RESID 136 (T): N 116.048 116.048 110.192 5.856 RESID 136 (T): HA 4.191 4.191 4.358 -0.167 RESID 136 (T): C 173.771 173.771 172.921 0.850 RESID 136 (T): CA 62.123 62.123 61.171 0.952 RESID 136 (T): CB 70.407 70.407 70.954 -0.547 RESID 136 (T): H 7.022 7.022 7.525 -0.503 RESID 137 (V): N 129.098 129.098 122.460 6.638 RESID 137 (V): HA 3.874 3.874 4.294 -0.420 RESID 137 (V): C 177.079 177.079 175.697 1.382 RESID 137 (V): CA 64.163 64.163 62.953 1.210 RESID 137 (V): CB 31.858 31.858 31.431 0.427 RESID 137 (V): H 9.039 9.039 8.533 0.506 RESID 138 (R): N 128.421 128.421 129.872 -1.451 RESID 138 (R): HA 4.724 4.724 4.560 0.164 RESID 138 (R): C 177.315 177.315 173.725 3.590 RESID 138 (R): CA 50.845 50.845 54.840 -3.995 RESID 138 (R): CB 25.210 25.210 30.613 -5.402 RESID 138 (R): H 9.355 9.355 9.643 -0.288 RESID 139 (A): N 130.638 130.638 125.712 4.926 RESID 139 (A): HA 4.128 4.128 4.434 -0.306 RESID 139 (A): C 170.819 170.819 175.523 -4.704 RESID 139 (A): CA 53.517 53.517 51.978 1.539 RESID 139 (A): CB 18.047 18.047 20.069 -2.022 RESID 139 (A): H 8.340 8.340 8.105 0.235 RESID 140 (D): N 113.599 113.599 119.493 -5.894 RESID 140 (D): HA 4.356 4.356 4.669 -0.313 RESID 140 (D): C 175.173 175.173 176.288 -1.115 RESID 140 (D): CA 54.097 54.097 54.835 -0.738 RESID 140 (D): CB 39.219 39.219 41.762 -2.543 RESID 140 (D): H 9.653 9.653 8.711 0.942 RESID 141 (I): N 122.867 122.867 119.453 3.414 RESID 141 (I): HA 4.332 4.332 3.907 0.425 RESID 141 (I): C 174.778 174.778 175.050 -0.272 RESID 141 (I): CA 62.464 62.464 60.922 1.542 RESID 141 (I): CB 36.210 36.210 36.148 0.062 RESID 141 (I): H 7.541 7.541 8.206 -0.665 RESID 142 (T): N 117.525 117.525 113.681 3.844 RESID 142 (T): HA 4.721 4.721 4.387 0.334 RESID 142 (T): C 175.898 175.898 173.893 2.005 RESID 142 (T): CA 59.199 59.199 61.763 -2.564 RESID 142 (T): CB 71.817 71.817 70.047 1.770 RESID 142 (T): H 7.816 7.816 7.912 -0.096 RESID 143 (G): N 109.853 109.853 108.110 1.743 RESID 143 (G): C 174.389 174.389 174.356 0.033 RESID 143 (G): CA 44.291 44.291 44.817 -0.526 RESID 143 (G): H 8.891 8.891 8.417 0.474 RESID 144 (R): N 116.076 116.076 122.833 -6.757 RESID 144 (R): HA 4.006 4.006 3.914 0.092 RESID 144 (R): C 176.521 176.521 175.170 1.351 RESID 144 (R): CA 55.989 55.989 58.198 -2.209 RESID 144 (R): CB 30.851 30.851 30.305 0.546 RESID 144 (R): H 8.108 8.108 8.401 -0.293 RESID 145 (Y): N 123.010 123.010 116.574 6.436 RESID 145 (Y): HA 4.506 4.506 4.626 -0.120 RESID 145 (Y): C 178.395 178.395 174.977 3.418 RESID 145 (Y): CA 57.217 57.217 57.241 -0.024 RESID 145 (Y): CB 37.232 37.232 38.441 -1.209 RESID 145 (Y): H 8.825 8.825 7.949 0.876 RESID 146 (S): N 120.152 120.152 119.186 0.966 RESID 146 (S): HA 3.948 3.948 4.387 -0.439 RESID 146 (S): C 174.939 174.939 174.572 0.367 RESID 146 (S): CA 60.850 60.850 59.665 1.185 RESID 146 (S): CB 62.776 62.776 63.375 -0.599 RESID 146 (S): H 8.616 8.616 8.915 -0.299 RESID 147 (N): N 116.146 116.146 119.220 -3.074 RESID 147 (N): HA 4.558 4.558 4.714 -0.156 RESID 147 (N): C 173.693 173.693 175.049 -1.356 RESID 147 (N): CA 53.209 53.209 53.841 -0.632 RESID 147 (N): CB 37.534 37.534 39.090 -1.556 RESID 147 (N): H 8.374 8.374 8.030 0.344 RESID 148 (R): N 121.673 121.673 120.333 1.340 RESID 148 (R): HA 4.226 4.226 4.235 -0.009 RESID 148 (R): C 176.358 176.358 174.721 1.637 RESID 148 (R): CA 55.251 55.251 55.336 -0.085 RESID 148 (R): CB 30.973 30.973 30.236 0.737 RESID 148 (R): H 6.782 6.782 8.016 -1.234 RESID 149 (L): N 125.966 125.966 126.934 -0.968 RESID 149 (L): HA 3.776 3.776 4.484 -0.708 RESID 149 (L): C 175.787 175.787 174.690 1.097 RESID 149 (L): CA 57.640 57.640 54.673 2.967 RESID 149 (L): CB 43.153 43.153 43.865 -0.712 RESID 149 (L): H 9.976 9.976 8.232 1.744 RESID 150 (Y): N 115.137 115.137 112.820 2.317 RESID 150 (Y): HA 4.947 4.947 4.752 0.195 RESID 150 (Y): C 174.449 174.449 173.786 0.663 RESID 150 (Y): CA 55.986 55.986 56.276 -0.290 RESID 150 (Y): CB 38.660 38.660 38.732 -0.072 RESID 150 (Y): H 8.272 8.272 6.899 1.373 RESID 151 (A): N 121.349 121.349 128.184 -6.835 RESID 151 (A): HA 5.086 5.086 4.727 0.359 RESID 151 (A): C 177.541 177.541 175.059 2.482 RESID 151 (A): CA 51.614 51.614 51.836 -0.222 RESID 151 (A): CB 21.262 21.262 21.134 0.128 RESID 151 (A): H 7.515 7.515 8.226 -0.711 RESID 152 (Y): N 115.287 115.287 116.323 -1.036 RESID 152 (Y): HA 4.693 4.693 4.888 -0.195 RESID 152 (Y): C 173.749 173.749 174.391 -0.642 RESID 152 (Y): CA 58.142 58.142 56.422 1.720 RESID 152 (Y): CB 42.827 42.827 39.819 3.008 RESID 152 (Y): H 6.916 6.916 7.916 -1.000 RESID 153 (E): N 122.624 122.624 116.016 6.608 RESID 153 (E): HA 4.951 4.951 4.327 0.624 RESID 153 (E): C 175.895 175.895 174.747 1.148 RESID 153 (E): CA 54.029 54.029 56.211 -2.182 RESID 153 (E): CB 29.513 29.513 29.060 0.453 RESID 153 (E): H 9.508 9.508 8.973 0.535 RESID 154 (P): HA 4.119 4.119 4.313 -0.194 RESID 154 (P): C 176.457 176.457 177.128 -0.671 RESID 154 (P): CA 66.240 66.240 65.218 1.022 RESID 154 (P): CB 31.682 31.682 31.631 0.050 RESID 155 (A): N 114.721 114.721 115.909 -1.188 RESID 155 (A): HA 4.372 4.372 4.271 0.101 RESID 155 (A): C 178.528 178.528 177.874 0.654 RESID 155 (A): CA 53.148 53.148 53.112 0.036 RESID 155 (A): CB 18.782 18.782 18.549 0.233 RESID 155 (A): H 7.697 7.697 7.880 -0.183 RESID 156 (D): N 117.502 117.502 118.483 -0.981 RESID 156 (D): HA 5.154 5.154 4.943 0.211 RESID 156 (D): C 176.756 176.756 176.887 -0.131 RESID 156 (D): CA 54.742 54.742 53.649 1.093 RESID 156 (D): CB 42.326 42.326 41.499 0.827 RESID 156 (D): H 8.493 8.493 8.194 0.299 RESID 157 (T): N 111.372 111.372 114.005 -2.633 RESID 157 (T): HA 3.738 3.738 3.945 -0.207 RESID 157 (T): C 176.023 176.023 175.995 0.028 RESID 157 (T): CA 66.673 66.673 66.038 0.635 RESID 157 (T): CB 67.967 67.967 68.817 -0.850 RESID 157 (T): H 7.428 7.428 7.550 -0.122 RESID 158 (A): N 123.853 123.853 124.210 -0.357 RESID 158 (A): HA 4.133 4.133 4.164 -0.031 RESID 158 (A): C 179.987 179.987 179.367 0.620 RESID 158 (A): CA 55.545 55.545 54.693 0.852 RESID 158 (A): CB 17.458 17.458 18.131 -0.673 RESID 158 (A): H 8.663 8.663 8.228 0.435 RESID 159 (L): N 121.199 121.199 120.194 1.005 RESID 159 (L): HA 4.229 4.229 3.955 0.274 RESID 159 (L): C 178.342 178.342 179.348 -1.006 RESID 159 (L): CA 57.329 57.329 57.758 -0.429 RESID 159 (L): CB 41.956 41.956 41.513 0.443 RESID 159 (L): H 7.444 7.444 7.596 -0.152 RESID 160 (L): N 119.836 119.836 119.194 0.642 RESID 160 (L): HA 3.963 3.963 4.055 -0.092 RESID 160 (L): C 178.168 178.168 179.592 -1.424 RESID 160 (L): CA 58.475 58.475 57.767 0.708 RESID 160 (L): CB 40.915 40.915 42.030 -1.115 RESID 160 (L): H 8.430 8.430 7.560 0.870 RESID 161 (L): N 120.046 120.046 120.769 -0.723 RESID 161 (L): HA 4.000 4.000 3.935 0.065 RESID 161 (L): C 178.848 178.848 178.587 0.261 RESID 161 (L): CA 58.524 58.524 58.227 0.297 RESID 161 (L): CB 42.005 42.005 41.558 0.447 RESID 161 (L): H 8.127 8.127 7.798 0.329 RESID 162 (D): N 119.057 119.057 118.318 0.739 RESID 162 (D): HA 4.267 4.267 4.332 -0.065 RESID 162 (D): C 179.299 179.299 179.436 -0.137 RESID 162 (D): CA 57.699 57.699 57.323 0.376 RESID 162 (D): CB 40.564 40.564 40.859 -0.295 RESID 162 (D): H 7.872 7.872 8.733 -0.861 RESID 163 (N): N 122.268 122.268 119.580 2.688 RESID 163 (N): HA 4.423 4.423 4.571 -0.148 RESID 163 (N): C 177.256 177.256 177.265 -0.009 RESID 163 (N): CA 54.502 54.502 55.885 -1.383 RESID 163 (N): CB 36.821 36.821 38.653 -1.831 RESID 163 (N): H 8.711 8.711 8.470 0.241 RESID 164 (M): N 122.448 122.448 117.284 5.164 RESID 164 (M): HA 3.583 3.583 4.529 -0.946 RESID 164 (M): C 178.272 178.272 178.545 -0.273 RESID 164 (M): CA 59.617 59.617 59.015 0.602 RESID 164 (M): CB 34.481 34.481 32.665 1.816 RESID 164 (M): H 8.704 8.704 8.424 0.280 RESID 165 (K): N 117.243 117.243 120.796 -3.553 RESID 165 (K): HA 3.869 3.869 4.126 -0.257 RESID 165 (K): C 180.050 180.050 179.013 1.037 RESID 165 (K): CA 60.517 60.517 59.345 1.172 RESID 165 (K): CB 31.836 31.836 32.383 -0.547 RESID 165 (K): H 7.767 7.767 8.233 -0.466 RESID 166 (K): N 120.486 120.486 118.791 1.695 RESID 166 (K): HA 3.853 3.853 4.083 -0.230 RESID 166 (K): C 179.232 179.232 178.112 1.120 RESID 166 (K): CA 60.171 60.171 59.271 0.900 RESID 166 (K): CB 32.783 32.783 32.526 0.257 RESID 166 (K): H 7.914 7.914 8.119 -0.205 RESID 167 (A): N 122.426 122.426 119.737 2.689 RESID 167 (A): HA 3.625 3.625 4.224 -0.599 RESID 167 (A): C 177.616 177.616 179.530 -1.914 RESID 167 (A): CA 54.246 54.246 54.340 -0.094 RESID 167 (A): CB 18.261 18.261 18.629 -0.368 RESID 167 (A): H 7.801 7.801 7.726 0.075 RESID 168 (L): N 113.735 113.735 117.224 -3.489 RESID 168 (L): HA 3.747 3.747 4.643 -0.896 RESID 168 (L): C 177.322 177.322 177.298 0.024 RESID 168 (L): CA 55.892 55.892 56.189 -0.297 RESID 168 (L): CB 42.159 42.159 42.935 -0.777 RESID 168 (L): H 7.010 7.010 7.550 -0.540 RESID 169 (K): N 123.034 123.034 120.109 2.925 RESID 169 (K): HA 4.331 4.331 4.542 -0.211 RESID 169 (K): C 174.307 174.307 175.032 -0.725 RESID 169 (K): CA 55.382 55.382 54.370 1.012 RESID 169 (K): CB 29.718 29.718 31.727 -2.010 RESID 169 (K): H 7.202 7.202 7.540 -0.338 RESID 170 (L): N 120.490 120.490 121.197 -0.707 RESID 170 (L): HA 3.980 3.980 4.331 -0.351 RESID 170 (L): C 178.427 178.427 177.286 1.141 RESID 170 (L): CA 54.884 54.884 55.752 -0.869 RESID 170 (L): CB 40.903 40.903 40.820 0.083 RESID 170 (L): H 7.334 7.334 8.077 -0.743 RESID 171 (L): N 120.084 120.084 120.903 -0.819 RESID 171 (L): HA 4.040 4.040 4.015 0.025 RESID 171 (L): C 178.231 178.231 176.648 1.583 RESID 171 (L): CA 55.750 55.750 56.592 -0.842 RESID 171 (L): CB 41.734 41.734 40.368 1.366 RESID 171 (L): H 8.614 8.614 8.629 -0.015 RESID 172 (K): N 121.059 121.059 119.904 1.155 RESID 172 (K): HA 4.333 4.333 4.050 0.283 RESID 172 (K): C 174.388 174.388 175.627 -1.239 RESID 172 (K): CA 55.903 55.903 57.300 -1.397 RESID 172 (K): CB 32.681 32.681 31.891 0.790 RESID 172 (K): H 8.468 8.468 8.236 0.232 RESID 173 (T): N 116.267 116.267 113.452 2.815 RESID 173 (T): HA 4.261 4.261 4.470 -0.209 RESID 173 (T): C 174.267 174.267 175.183 -0.916 RESID 173 (T): CA 61.867 61.867 62.252 -0.385 RESID 173 (T): CB 69.848 69.848 69.334 0.514 RESID 173 (T): H 8.095 8.095 8.083 0.012 RESID 174 (E): N 123.648 123.648 120.168 3.480 RESID 174 (E): HA 4.288 4.288 4.450 -0.162 RESID 174 (E): C 175.178 175.178 176.858 -1.680 RESID 174 (E): CA 56.205 56.205 56.596 -0.391 RESID 174 (E): CB 30.353 30.353 30.474 -0.120 RESID 174 (E): H 8.293 8.293 8.319 -0.026 N HA C CA CB H RESID 53 (I): ----- ----- ----- ----- -3.729 ----- RESID 58 (Y): ----- 0.396 -1.183 -3.547 0.560 ----- RESID 59 (E): -2.174 ----- ----- 1.469 -0.831 0.473 RESID 60 (A): 0.068 ----- ----- 0.710 0.328 0.246 RESID 61 (A): -0.245 -0.042 ----- 0.308 0.835 0.470 RESID 62 (L): 0.554 -0.331 -7.890 0.169 0.177 0.638 RESID 63 (Y): -1.477 -0.167 1.717 0.853 -0.339 -0.274 RESID 64 (K): -0.113 -0.142 -2.560 -0.523 0.125 0.079 RESID 65 (S): 4.222 -0.075 0.421 0.555 0.883 0.297 RESID 66 (K): -4.393 0.225 1.870 0.471 0.014 0.549 RESID 67 (T): -1.318 -0.293 -0.034 0.613 0.398 0.453 RESID 68 (S): 0.025 0.075 -0.515 -0.019 0.925 0.313 RESID 69 (N): -5.155 -0.185 -0.601 -0.443 1.538 -0.088 RESID 70 (K): -2.341 0.047 ----- -0.031 0.612 0.257 RESID 71 (P): ----- 0.131 -3.116 -0.503 -0.287 ----- RESID 72 (L): 0.034 0.624 -0.749 -0.303 0.266 0.475 RESID 73 (M): 2.961 ----- -2.474 0.387 -0.139 0.652 RESID 74 (I): -0.440 0.178 1.127 -0.947 2.861 0.283 RESID 75 (I): -0.851 -1.130 -0.097 1.575 2.213 0.396 RESID 76 (H): 2.536 ----- ----- 1.599 -5.403 0.870 RESID 77 (H): ----- -0.058 -1.688 -1.077 3.072 ----- RESID 78 (L): -4.225 -0.159 0.221 1.037 0.625 -1.481 RESID 79 (D): 3.592 -0.033 1.448 1.948 -0.221 -0.165 RESID 80 (E): -0.493 -0.226 -0.717 0.789 -0.257 0.991 RESID 81 (C): 5.694 0.106 2.890 1.110 1.173 -0.053 RESID 82 (P): ----- 0.217 ----- 1.241 0.475 ----- RESID 83 (H): 2.521 0.163 1.399 1.797 -1.186 0.611 RESID 84 (S): 10.435 0.138 -0.261 1.476 2.630 2.301 RESID 85 (Q): -1.943 -0.377 0.382 -0.046 -0.671 0.074 RESID 86 (A): -0.658 -0.123 1.226 0.147 -0.007 -0.472 RESID 87 (L): -0.220 -0.175 ----- 0.364 -0.287 0.346 RESID 88 (K): 1.361 ----- ----- ----- ----- -0.791 RESID 89 (K): -4.868 -0.321 -0.182 -0.335 0.058 -0.665 RESID 90 (V): -5.206 0.124 0.490 -0.413 0.414 -0.688 RESID 91 (F): 1.442 -0.470 1.753 0.283 2.462 0.802 RESID 92 (A): -1.916 0.114 0.991 -0.551 0.009 0.684 RESID 93 (E): -5.054 0.029 -1.575 -2.454 0.264 -0.822 RESID 94 (N): 2.366 -0.198 -1.054 2.796 1.264 -0.928 RESID 95 (K): 3.328 -0.091 1.632 0.700 0.162 0.319 RESID 96 (E): -0.516 -0.069 0.752 1.183 -0.311 0.199 RESID 97 (I): 2.958 -0.630 -0.438 1.485 -0.660 0.605 RESID 98 (Q): -4.163 0.679 0.037 -0.369 0.749 0.784 RESID 99 (K): -1.864 0.142 0.630 -1.063 -0.091 -0.500 RESID 100 (L): 3.668 0.178 1.118 0.099 0.183 0.485 RESID 101 (A): -0.497 -0.432 -1.000 1.350 -1.544 1.269 RESID 102 (E): -4.702 -0.037 0.578 -0.300 0.002 -0.913 RESID 103 (Q): -0.124 -0.262 -3.439 -0.804 -0.634 0.588 RESID 104 (F): -0.373 0.027 0.818 -0.562 0.941 0.120 RESID 105 (V): 2.547 -0.328 -0.479 2.198 -1.335 0.544 RESID 106 (L): 6.514 0.179 ----- -0.144 -1.130 -0.291 RESID 107 (L): 0.493 ----- ----- ----- ----- 0.024 RESID 108 (N): 5.527 ----- ----- -2.631 3.067 1.699 RESID 109 (L): -3.810 ----- ----- ----- ----- 0.714 RESID 110 (V): ----- 1.715 ----- -3.540 ----- ----- RESID 111 (Y): 2.644 0.155 0.163 0.243 0.285 0.681 RESID 114 (T): ----- -0.022 ----- -0.925 -0.905 ----- RESID 115 (D): -3.406 ----- 1.353 -0.655 ----- -0.764 RESID 116 (K): 5.380 -0.245 1.582 0.929 -0.307 0.208 RESID 117 (H): 0.484 -0.166 0.076 0.470 -0.953 0.555 RESID 118 (L): -6.667 -0.008 -0.270 -2.017 -1.222 0.052 RESID 119 (S): 1.067 -0.325 1.349 0.552 -1.472 -0.146 RESID 120 (P): ----- 0.074 0.161 0.458 -0.170 ----- RESID 121 (D): -1.445 0.451 -1.345 -3.324 0.645 0.560 RESID 122 (G): 0.299 ----- -1.031 -0.068 ----- -1.109 RESID 123 (Q): -1.513 -0.168 -0.837 -1.084 -1.559 0.415 RESID 124 (Y): -2.781 0.094 -2.985 -3.553 -0.300 -1.737 RESID 125 (V): -12.881 0.281 -1.010 -4.447 4.758 0.186 RESID 127 (R): ----- 1.293 ----- -2.858 ----- ----- RESID 128 (I): 11.724 1.377 ----- -2.244 1.830 0.772 RESID 129 (M): 5.038 ----- 0.378 -3.221 -2.282 0.508 RESID 130 (F): 1.887 0.538 1.088 0.259 0.027 0.780 RESID 131 (V): 7.884 -0.283 -0.830 1.389 -0.317 0.533 RESID 132 (D): 3.613 -0.002 -0.756 -1.298 4.763 0.371 RESID 133 (P): ----- 0.252 -1.341 1.194 -0.176 ----- RESID 134 (S): -1.824 -0.227 0.768 1.039 1.616 -0.139 RESID 135 (L): 0.955 -0.429 -0.376 0.865 -2.043 1.400 RESID 136 (T): 5.856 -0.167 0.850 0.952 -0.547 -0.503 RESID 137 (V): 6.638 -0.420 1.382 1.210 0.427 0.506 RESID 138 (R): -1.451 0.164 3.590 -3.995 -5.402 -0.288 RESID 139 (A): 4.926 -0.306 -4.704 1.539 -2.022 0.235 RESID 140 (D): -5.894 -0.313 -1.115 -0.738 -2.543 0.942 RESID 141 (I): 3.414 0.425 -0.272 1.542 0.062 -0.665 RESID 142 (T): 3.844 0.334 2.005 -2.564 1.770 -0.096 RESID 143 (G): 1.743 ----- 0.033 -0.526 ----- 0.474 RESID 144 (R): -6.757 0.092 1.351 -2.209 0.546 -0.293 RESID 145 (Y): 6.436 -0.120 3.418 -0.024 -1.209 0.876 RESID 146 (S): 0.966 -0.439 0.367 1.185 -0.599 -0.299 RESID 147 (N): -3.074 -0.156 -1.356 -0.632 -1.556 0.344 RESID 148 (R): 1.340 -0.009 1.637 -0.085 0.737 -1.234 RESID 149 (L): -0.968 -0.708 1.097 2.967 -0.712 1.744 RESID 150 (Y): 2.317 0.195 0.663 -0.290 -0.072 1.373 RESID 151 (A): -6.835 0.359 2.482 -0.222 0.128 -0.711 RESID 152 (Y): -1.036 -0.195 -0.642 1.720 3.008 -1.000 RESID 153 (E): 6.608 0.624 1.148 -2.182 0.453 0.535 RESID 154 (P): ----- -0.194 -0.671 1.022 0.050 ----- RESID 155 (A): -1.188 0.101 0.654 0.036 0.233 -0.183 RESID 156 (D): -0.981 0.211 -0.131 1.093 0.827 0.299 RESID 157 (T): -2.633 -0.207 0.028 0.635 -0.850 -0.122 RESID 158 (A): -0.357 -0.031 0.620 0.852 -0.673 0.435 RESID 159 (L): 1.005 0.274 -1.006 -0.429 0.443 -0.152 RESID 160 (L): 0.642 -0.092 -1.424 0.708 -1.115 0.870 RESID 161 (L): -0.723 0.065 0.261 0.297 0.447 0.329 RESID 162 (D): 0.739 -0.065 -0.137 0.376 -0.295 -0.861 RESID 163 (N): 2.688 -0.148 -0.009 -1.383 -1.831 0.241 RESID 164 (M): 5.164 -0.946 -0.273 0.602 1.816 0.280 RESID 165 (K): -3.553 -0.257 1.037 1.172 -0.547 -0.466 RESID 166 (K): 1.695 -0.230 1.120 0.900 0.257 -0.205 RESID 167 (A): 2.689 -0.599 -1.914 -0.094 -0.368 0.075 RESID 168 (L): -3.489 -0.896 0.024 -0.297 -0.777 -0.540 RESID 169 (K): 2.925 -0.211 -0.725 1.012 -2.010 -0.338 RESID 170 (L): -0.707 -0.351 1.141 -0.869 0.083 -0.743 RESID 171 (L): -0.819 0.025 1.583 -0.842 1.366 -0.015 RESID 172 (K): 1.155 0.283 -1.239 -1.397 0.790 0.232 RESID 173 (T): 2.815 -0.209 -0.916 -0.385 0.514 0.012 RESID 174 (E): 3.480 -0.162 -1.680 -0.391 -0.120 -0.026 DATA CS_STAT_INFO N RMS: 3.821 ppm Count: 105 Average Difference: -0.402 +/- 3.818 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 107 Average Difference: 0.034 +/- 0.426 ppm DATA CS_STAT_INFO C RMS: 1.614 ppm Count: 98 Average Difference: 0.042 +/- 1.622 ppm DATA CS_STAT_INFO CA RMS: 1.452 ppm Count: 112 Average Difference: 0.095 +/- 1.455 ppm DATA CS_STAT_INFO CB RMS: 1.540 ppm Count: 108 Average Difference: -0.016 +/- 1.547 ppm DATA CS_STAT_INFO HN RMS: 0.693 ppm Count: 105 Average Difference: -0.143 +/- 0.681 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 52 (L): N 120.529 120.529 120.445 0.084 RESID 52 (L): HA 4.317 4.317 4.376 -0.059 RESID 52 (L): CA 53.456 53.456 53.408 0.048 RESID 52 (L): CB 42.494 42.494 43.123 -0.629 RESID 52 (L): H 7.103 7.103 7.515 -0.412 RESID 53 (I): CB 36.458 36.458 38.920 -2.462 RESID 58 (Y): HA 4.359 4.359 4.019 0.340 RESID 58 (Y): C 176.387 176.387 176.956 -0.569 RESID 58 (Y): CA 59.597 59.597 63.549 -3.952 RESID 58 (Y): CB 38.572 38.572 38.968 -0.396 RESID 59 (E): N 117.335 117.335 118.363 -1.028 RESID 59 (E): CA 60.871 60.871 59.711 1.160 RESID 59 (E): CB 28.494 28.494 29.068 -0.574 RESID 59 (E): H 9.191 9.191 9.037 0.154 RESID 60 (A): N 120.861 120.861 121.606 -0.745 RESID 60 (A): CA 54.555 54.555 54.400 0.155 RESID 60 (A): CB 18.528 18.528 18.153 0.375 RESID 60 (A): H 7.688 7.688 7.593 0.095 RESID 61 (A): N 123.402 123.402 122.247 1.155 RESID 61 (A): HA 3.900 3.900 3.974 -0.074 RESID 61 (A): CA 55.346 55.346 55.130 0.216 RESID 61 (A): CB 19.104 19.104 18.413 0.691 RESID 61 (A): H 8.225 8.225 8.331 -0.106 RESID 62 (L): N 118.742 118.742 117.709 1.033 RESID 62 (L): HA 3.700 3.700 3.971 -0.271 RESID 62 (L): C 171.911 171.911 179.641 -7.730 RESID 62 (L): CA 57.654 57.654 57.567 0.087 RESID 62 (L): CB 41.905 41.905 41.628 0.277 RESID 62 (L): H 8.336 8.336 8.156 0.180 RESID 63 (Y): N 117.594 117.594 115.856 1.738 RESID 63 (Y): HA 4.007 4.007 4.248 -0.241 RESID 63 (Y): C 179.075 179.075 177.704 1.371 RESID 63 (Y): CA 61.769 61.769 61.539 0.230 RESID 63 (Y): CB 38.071 38.071 37.872 0.199 RESID 63 (Y): H 7.279 7.279 7.762 -0.483 RESID 64 (K): N 121.077 121.077 121.103 -0.026 RESID 64 (K): HA 3.663 3.663 4.394 -0.731 RESID 64 (K): C 176.394 176.394 178.952 -2.558 RESID 64 (K): CA 59.230 59.230 57.649 1.581 RESID 64 (K): CB 32.573 32.573 32.355 0.218 RESID 64 (K): H 8.472 8.472 7.870 0.602 RESID 65 (S): N 117.933 117.933 117.160 0.773 RESID 65 (S): HA 4.160 4.160 4.339 -0.179 RESID 65 (S): C 176.518 176.518 177.072 -0.554 RESID 65 (S): CA 61.706 61.706 61.344 0.362 RESID 65 (S): CB 64.022 64.022 63.135 0.888 RESID 65 (S): H 8.500 8.500 8.668 -0.168 RESID 66 (K): N 117.248 117.248 122.850 -5.602 RESID 66 (K): HA 4.301 4.301 4.007 0.294 RESID 66 (K): C 179.721 179.721 178.582 1.139 RESID 66 (K): CA 59.165 59.165 59.120 0.046 RESID 66 (K): CB 32.372 32.372 32.351 0.021 RESID 66 (K): H 8.020 8.020 8.047 -0.027 RESID 67 (T): N 109.772 109.772 109.737 0.035 RESID 67 (T): HA 3.883 3.883 4.347 -0.464 RESID 67 (T): C 176.237 176.237 175.701 0.536 RESID 67 (T): CA 64.813 64.813 63.979 0.834 RESID 67 (T): CB 69.445 69.445 69.057 0.388 RESID 67 (T): H 7.844 7.844 7.672 0.172 RESID 68 (S): N 115.610 115.610 115.463 0.147 RESID 68 (S): HA 4.369 4.369 4.468 -0.099 RESID 68 (S): C 174.628 174.628 174.780 -0.152 RESID 68 (S): CA 59.242 59.242 58.046 1.196 RESID 68 (S): CB 65.166 65.166 64.756 0.410 RESID 68 (S): H 8.047 8.047 7.830 0.217 RESID 69 (N): N 110.215 110.215 119.934 -9.719 RESID 69 (N): HA 4.181 4.181 4.371 -0.190 RESID 69 (N): C 173.253 173.253 173.449 -0.196 RESID 69 (N): CA 54.302 54.302 54.317 -0.015 RESID 69 (N): CB 38.506 38.506 37.244 1.262 RESID 69 (N): H 8.061 8.061 8.192 -0.131 RESID 70 (K): N 117.312 117.312 118.421 -1.109 RESID 70 (K): HA 4.676 4.676 4.836 -0.160 RESID 70 (K): CA 53.385 53.385 53.247 0.138 RESID 70 (K): CB 34.049 34.049 34.116 -0.067 RESID 70 (K): H 7.589 7.589 7.533 0.056 RESID 71 (P): HA 4.371 4.371 4.493 -0.122 RESID 71 (P): C 172.189 172.189 175.737 -3.548 RESID 71 (P): CA 62.356 62.356 62.583 -0.227 RESID 71 (P): CB 31.785 31.785 32.594 -0.809 RESID 72 (L): N 122.894 122.894 122.916 -0.022 RESID 72 (L): HA 5.392 5.392 4.717 0.675 RESID 72 (L): C 174.422 174.422 176.190 -1.768 RESID 72 (L): CA 52.656 52.656 53.870 -1.214 RESID 72 (L): CB 45.220 45.220 44.223 0.997 RESID 72 (L): H 8.936 8.936 7.999 0.937 RESID 73 (M): N 128.922 128.922 122.543 6.379 RESID 73 (M): C 172.488 172.488 175.703 -3.215 RESID 73 (M): CA 54.806 54.806 54.721 0.085 RESID 73 (M): CB 35.127 35.127 32.129 2.998 RESID 73 (M): H 8.965 8.965 8.570 0.395 RESID 74 (I): N 124.016 124.016 121.614 2.402 RESID 74 (I): HA 4.819 4.819 4.545 0.274 RESID 74 (I): C 175.018 175.018 174.930 0.088 RESID 74 (I): CA 59.688 59.688 60.572 -0.884 RESID 74 (I): CB 40.407 40.407 38.367 2.040 RESID 74 (I): H 8.727 8.727 9.248 -0.521 RESID 75 (I): N 126.837 126.837 127.841 -1.004 RESID 75 (I): HA 4.038 4.038 4.318 -0.280 RESID 75 (I): C 175.282 175.282 175.001 0.281 RESID 75 (I): CA 60.408 60.408 59.770 0.638 RESID 75 (I): CB 40.028 40.028 36.637 3.391 RESID 75 (I): H 8.587 8.587 8.230 0.357 RESID 76 (H): N 128.633 128.633 126.525 2.108 RESID 76 (H): CA 56.453 56.453 54.864 1.589 RESID 76 (H): CB 29.368 29.368 34.085 -4.717 RESID 76 (H): H 9.145 9.145 8.164 0.982 RESID 77 (H): HA 4.822 4.822 4.883 -0.061 RESID 77 (H): C 170.942 170.942 172.021 -1.079 RESID 77 (H): CA 54.441 54.441 54.288 0.153 RESID 77 (H): CB 34.768 34.768 32.731 2.037 RESID 78 (L): N 114.526 114.526 120.908 -6.382 RESID 78 (L): HA 4.540 4.540 3.717 0.823 RESID 78 (L): C 177.855 177.855 177.035 0.820 RESID 78 (L): CA 54.020 54.020 53.429 0.591 RESID 78 (L): CB 46.643 46.643 44.463 2.180 RESID 78 (L): H 7.077 7.077 8.659 -1.582 RESID 79 (D): N 123.675 123.675 122.944 0.731 RESID 79 (D): HA 4.452 4.452 4.613 -0.161 RESID 79 (D): C 177.872 177.872 176.615 1.257 RESID 79 (D): CA 57.458 57.458 55.989 1.470 RESID 79 (D): CB 40.739 40.739 41.164 -0.425 RESID 79 (D): H 8.783 8.783 8.070 0.713 RESID 80 (E): N 115.578 115.578 118.641 -3.063 RESID 80 (E): HA 4.156 4.156 4.470 -0.314 RESID 80 (E): C 175.108 175.108 175.938 -0.830 RESID 80 (E): CA 56.661 56.661 55.952 0.709 RESID 80 (E): CB 28.604 28.604 28.792 -0.188 RESID 80 (E): H 9.146 9.146 8.593 0.553 RESID 81 (C): N 125.642 125.642 117.532 8.110 RESID 81 (C): HA 4.814 4.814 4.723 0.091 RESID 81 (C): C 175.453 175.453 172.464 2.989 RESID 81 (C): CA 56.298 56.298 55.789 0.509 RESID 81 (C): CB 30.378 30.378 28.130 2.248 RESID 81 (C): H 7.146 7.146 7.244 -0.098 RESID 82 (P): HA 4.311 4.311 4.179 0.132 RESID 82 (P): CA 64.536 64.536 63.840 0.696 RESID 82 (P): CB 32.069 32.069 32.050 0.019 RESID 83 (H): N 124.416 124.416 121.441 2.975 RESID 83 (H): HA 4.511 4.511 4.357 0.154 RESID 83 (H): C 178.820 178.820 177.453 1.367 RESID 83 (H): CA 59.042 59.042 57.478 1.564 RESID 83 (H): CB 28.921 28.921 29.847 -0.926 RESID 83 (H): H 8.936 8.936 8.459 0.477 RESID 84 (S): N 129.973 129.973 119.065 10.908 RESID 84 (S): HA 4.152 4.152 3.990 0.162 RESID 84 (S): C 175.397 175.397 175.580 -0.183 RESID 84 (S): CA 63.873 63.873 62.230 1.643 RESID 84 (S): CB 65.516 65.516 62.670 2.846 RESID 84 (S): H 11.408 11.408 9.037 2.371 RESID 85 (Q): N 118.214 118.214 120.410 -2.196 RESID 85 (Q): HA 3.701 3.701 4.103 -0.402 RESID 85 (Q): C 178.213 178.213 177.808 0.405 RESID 85 (Q): CA 58.201 58.201 58.283 -0.082 RESID 85 (Q): CB 27.294 27.294 27.958 -0.664 RESID 85 (Q): H 8.192 8.192 8.144 0.048 RESID 86 (A): N 121.790 121.790 122.930 -1.140 RESID 86 (A): HA 4.099 4.099 4.159 -0.060 RESID 86 (A): C 180.512 180.512 179.344 1.168 RESID 86 (A): CA 54.742 54.742 54.737 0.005 RESID 86 (A): CB 18.559 18.559 18.442 0.117 RESID 86 (A): H 7.748 7.748 8.109 -0.361 RESID 87 (L): N 118.528 118.528 119.793 -1.265 RESID 87 (L): HA 4.076 4.076 4.163 -0.087 RESID 87 (L): CA 57.266 57.266 57.182 0.084 RESID 87 (L): CB 41.947 41.947 41.936 0.011 RESID 87 (L): H 7.918 7.918 7.645 0.273 RESID 88 (K): N 120.398 120.398 119.047 1.351 RESID 88 (K): H 7.932 7.932 8.729 -0.797 RESID 89 (K): N 115.219 115.219 119.749 -4.530 RESID 89 (K): HA 3.790 3.790 4.034 -0.244 RESID 89 (K): C 178.614 178.614 178.591 0.023 RESID 89 (K): CA 59.308 59.308 59.365 -0.057 RESID 89 (K): CB 32.530 32.530 31.843 0.687 RESID 89 (K): H 6.889 6.889 7.652 -0.763 RESID 90 (V): N 110.991 110.991 118.563 -7.572 RESID 90 (V): HA 4.049 4.049 3.878 0.171 RESID 90 (V): C 178.054 178.054 177.453 0.601 RESID 90 (V): CA 64.467 64.467 64.765 -0.298 RESID 90 (V): CB 31.625 31.625 31.281 0.344 RESID 90 (V): H 6.748 6.748 7.447 -0.699 RESID 91 (F): N 124.010 124.010 121.807 2.203 RESID 91 (F): HA 3.829 3.829 4.031 -0.202 RESID 91 (F): C 177.496 177.496 175.840 1.656 RESID 91 (F): CA 61.854 61.854 61.900 -0.046 RESID 91 (F): CB 41.828 41.828 39.157 2.671 RESID 91 (F): H 8.722 8.722 8.235 0.487 RESID 92 (A): N 118.444 118.444 117.622 0.822 RESID 92 (A): HA 4.185 4.185 4.557 -0.372 RESID 92 (A): C 180.660 180.660 178.478 2.182 RESID 92 (A): CA 54.288 54.288 53.319 0.969 RESID 92 (A): CB 18.487 18.487 19.602 -1.115 RESID 92 (A): H 8.695 8.695 7.911 0.784 RESID 93 (E): N 112.263 112.263 116.405 -4.142 RESID 93 (E): HA 4.156 4.156 4.216 -0.060 RESID 93 (E): C 175.641 175.641 176.371 -0.730 RESID 93 (E): CA 55.883 55.883 57.056 -1.173 RESID 93 (E): CB 30.495 30.495 30.092 0.403 RESID 93 (E): H 7.108 7.108 7.669 -0.561 RESID 94 (N): N 120.422 120.422 118.955 1.467 RESID 94 (N): HA 4.590 4.590 4.748 -0.158 RESID 94 (N): C 174.151 174.151 175.861 -1.710 RESID 94 (N): CA 54.056 54.056 52.388 1.668 RESID 94 (N): CB 38.723 38.723 39.424 -0.701 RESID 94 (N): H 7.269 7.269 7.738 -0.469 RESID 95 (K): N 127.497 127.497 126.371 1.126 RESID 95 (K): HA 3.770 3.770 3.905 -0.135 RESID 95 (K): C 178.959 178.959 178.337 0.622 RESID 95 (K): CA 59.337 59.337 59.793 -0.456 RESID 95 (K): CB 32.170 32.170 32.267 -0.097 RESID 95 (K): H 8.672 8.672 8.850 -0.178 RESID 96 (E): N 119.409 119.409 119.358 0.051 RESID 96 (E): HA 3.984 3.984 4.042 -0.058 RESID 96 (E): C 179.574 179.574 178.986 0.588 RESID 96 (E): CA 59.955 59.955 58.905 1.050 RESID 96 (E): CB 29.246 29.246 29.524 -0.278 RESID 96 (E): H 7.988 7.988 7.672 0.316 RESID 97 (I): N 122.621 122.621 120.095 2.526 RESID 97 (I): HA 3.224 3.224 3.604 -0.380 RESID 97 (I): C 177.158 177.158 178.280 -1.122 RESID 97 (I): CA 65.787 65.787 64.668 1.119 RESID 97 (I): CB 37.710 37.710 37.879 -0.169 RESID 97 (I): H 8.484 8.484 8.322 0.162 RESID 98 (Q): N 115.619 115.619 118.539 -2.920 RESID 98 (Q): HA 3.481 3.481 3.795 -0.314 RESID 98 (Q): C 178.097 178.097 177.808 0.289 RESID 98 (Q): CA 58.601 58.601 58.533 0.068 RESID 98 (Q): CB 28.834 28.834 28.106 0.728 RESID 98 (Q): H 8.046 8.046 7.907 0.139 RESID 99 (K): N 116.464 116.464 119.644 -3.180 RESID 99 (K): HA 4.125 4.125 4.145 -0.020 RESID 99 (K): C 179.740 179.740 178.980 0.760 RESID 99 (K): CA 57.955 57.955 59.145 -1.190 RESID 99 (K): CB 32.054 32.054 32.172 -0.118 RESID 99 (K): H 7.578 7.578 7.583 -0.005 RESID 100 (L): N 122.576 122.576 118.851 3.725 RESID 100 (L): HA 4.128 4.128 4.118 0.010 RESID 100 (L): C 178.481 178.481 178.905 -0.424 RESID 100 (L): CA 57.044 57.044 56.903 0.141 RESID 100 (L): CB 41.883 41.883 41.024 0.859 RESID 100 (L): H 7.916 7.916 7.600 0.316 RESID 101 (A): N 119.534 119.534 121.570 -2.036 RESID 101 (A): HA 3.810 3.810 2.190 1.620 RESID 101 (A): C 177.520 177.520 178.915 -1.395 RESID 101 (A): CA 54.772 54.772 53.705 1.067 RESID 101 (A): CB 17.737 17.737 18.031 -0.294 RESID 101 (A): H 8.511 8.511 7.520 0.991 RESID 102 (E): N 113.081 113.081 116.792 -3.711 RESID 102 (E): HA 4.113 4.113 3.831 0.282 RESID 102 (E): C 178.295 178.295 178.438 -0.143 RESID 102 (E): CA 58.285 58.285 58.559 -0.274 RESID 102 (E): CB 29.952 29.952 29.280 0.672 RESID 102 (E): H 7.039 7.039 7.491 -0.452 RESID 103 (Q): N 116.244 116.244 116.043 0.201 RESID 103 (Q): HA 4.107 4.107 4.263 -0.156 RESID 103 (Q): C 173.173 173.173 176.321 -3.148 RESID 103 (Q): CA 56.094 56.094 56.465 -0.371 RESID 103 (Q): CB 28.703 28.703 29.139 -0.436 RESID 103 (Q): H 8.167 8.167 7.424 0.743 RESID 104 (F): N 116.822 116.822 114.924 1.898 RESID 104 (F): HA 4.645 4.645 4.795 -0.150 RESID 104 (F): C 177.346 177.346 173.642 3.704 RESID 104 (F): CA 57.254 57.254 55.321 1.933 RESID 104 (F): CB 40.897 40.897 40.835 0.062 RESID 104 (F): H 7.633 7.633 6.742 0.891 RESID 105 (V): N 120.799 120.799 119.318 1.481 RESID 105 (V): HA 3.867 3.867 4.453 -0.586 RESID 105 (V): C 174.191 174.191 175.274 -1.083 RESID 105 (V): CA 63.450 63.450 61.735 1.715 RESID 105 (V): CB 31.566 31.566 33.724 -2.159 RESID 105 (V): H 8.943 8.943 8.710 0.233 RESID 106 (L): N 129.105 129.105 120.896 8.209 RESID 106 (L): HA 4.850 4.850 4.894 -0.044 RESID 106 (L): CA 53.854 53.854 53.291 0.563 RESID 106 (L): CB 44.478 44.478 44.456 0.021 RESID 106 (L): H 8.432 8.432 8.235 0.197 RESID 107 (L): N 123.682 123.682 120.487 3.195 RESID 107 (L): H 8.298 8.298 8.190 0.108 RESID 108 (N): N 125.520 125.520 118.592 6.928 RESID 108 (N): CA 51.631 51.631 53.466 -1.835 RESID 108 (N): CB 41.484 41.484 38.219 3.265 RESID 108 (N): H 9.761 9.761 8.552 1.209 RESID 109 (L): N 122.070 122.070 117.966 4.104 RESID 109 (L): H 8.563 8.563 7.871 0.692 RESID 110 (V): HA 5.100 5.100 4.234 0.866 RESID 110 (V): CA 59.157 59.157 59.201 -0.044 RESID 111 (Y): N 120.641 120.641 119.793 0.848 RESID 111 (Y): HA 4.569 4.569 4.797 -0.228 RESID 111 (Y): C 175.393 175.393 176.267 -0.874 RESID 111 (Y): CA 57.736 57.736 59.876 -2.139 RESID 111 (Y): CB 39.426 39.426 38.995 0.431 RESID 111 (Y): H 8.255 8.255 8.537 -0.282 RESID 114 (T): HA 4.180 4.180 4.063 0.117 RESID 114 (T): CA 61.295 61.295 64.985 -3.690 RESID 114 (T): CB 68.683 68.683 69.059 -0.376 RESID 115 (D): N 121.026 121.026 120.632 0.394 RESID 115 (D): C 177.959 177.959 176.006 1.953 RESID 115 (D): CA 53.276 53.276 53.275 0.001 RESID 115 (D): H 7.746 7.746 8.192 -0.446 RESID 116 (K): N 129.056 129.056 124.954 4.102 RESID 116 (K): HA 3.828 3.828 4.140 -0.312 RESID 116 (K): C 179.118 179.118 176.190 2.928 RESID 116 (K): CA 57.957 57.957 55.897 2.060 RESID 116 (K): CB 31.273 31.273 31.861 -0.588 RESID 116 (K): H 8.873 8.873 8.515 0.358 RESID 117 (H): N 116.887 116.887 118.504 -1.617 RESID 117 (H): HA 4.290 4.290 4.440 -0.150 RESID 117 (H): C 175.622 175.622 177.277 -1.655 RESID 117 (H): CA 57.865 57.865 57.971 -0.105 RESID 117 (H): CB 27.704 27.704 30.262 -2.558 RESID 117 (H): H 8.707 8.707 7.828 0.879 RESID 118 (L): N 113.733 113.733 120.498 -6.765 RESID 118 (L): HA 4.290 4.290 4.154 0.136 RESID 118 (L): C 175.949 175.949 176.752 -0.803 RESID 118 (L): CA 53.982 53.982 56.851 -2.869 RESID 118 (L): CB 41.734 41.734 42.642 -0.908 RESID 118 (L): H 7.332 7.332 8.639 -1.307 RESID 119 (S): N 111.979 111.979 110.760 1.219 RESID 119 (S): HA 4.632 4.632 4.878 -0.246 RESID 119 (S): C 173.830 173.830 172.435 1.395 RESID 119 (S): CA 55.581 55.581 55.898 -0.317 RESID 119 (S): CB 62.367 62.367 64.251 -1.884 RESID 119 (S): H 7.268 7.268 8.148 -0.880 RESID 120 (P): HA 4.384 4.384 4.517 -0.133 RESID 120 (P): C 177.881 177.881 176.136 1.745 RESID 120 (P): CA 65.292 65.292 63.510 1.782 RESID 120 (P): CB 31.942 31.942 32.154 -0.212 RESID 121 (D): N 117.614 117.614 119.208 -1.594 RESID 121 (D): HA 4.960 4.960 4.755 0.205 RESID 121 (D): C 174.734 174.734 176.838 -2.104 RESID 121 (D): CA 51.999 51.999 54.278 -2.279 RESID 121 (D): CB 40.327 40.327 40.196 0.131 RESID 121 (D): H 8.882 8.882 8.321 0.561 RESID 122 (G): N 106.815 106.815 108.598 -1.783 RESID 122 (G): C 173.401 173.401 174.249 -0.848 RESID 122 (G): CA 43.814 43.814 45.313 -1.500 RESID 122 (G): H 6.973 6.973 7.952 -0.979 RESID 123 (Q): N 118.319 118.319 118.599 -0.280 RESID 123 (Q): HA 3.984 3.984 4.375 -0.391 RESID 123 (Q): C 174.141 174.141 174.746 -0.605 RESID 123 (Q): CA 54.717 54.717 55.067 -0.350 RESID 123 (Q): CB 27.267 27.267 29.391 -2.124 RESID 123 (Q): H 8.224 8.224 8.172 0.052 RESID 124 (Y): N 117.220 117.220 117.911 -0.691 RESID 124 (Y): HA 4.596 4.596 4.649 -0.053 RESID 124 (Y): C 173.402 173.402 174.581 -1.179 RESID 124 (Y): CA 54.672 54.672 57.398 -2.726 RESID 124 (Y): CB 38.970 38.970 40.419 -1.450 RESID 124 (Y): H 5.954 5.954 7.606 -1.652 RESID 125 (V): N 109.249 109.249 119.569 -10.320 RESID 125 (V): HA 4.572 4.572 4.338 0.234 RESID 125 (V): C 173.254 173.254 174.412 -1.158 RESID 125 (V): CA 57.982 57.982 59.023 -1.040 RESID 125 (V): CB 35.376 35.376 33.558 1.818 RESID 125 (V): H 8.303 8.303 8.333 -0.030 RESID 127 (R): HA 5.178 5.178 4.674 0.504 RESID 127 (R): CA 55.689 55.689 54.224 1.466 RESID 128 (I): N 127.696 127.696 122.350 5.346 RESID 128 (I): HA 5.088 5.088 4.866 0.222 RESID 128 (I): CA 61.063 61.063 59.887 1.176 RESID 128 (I): CB 39.101 39.101 38.749 0.352 RESID 128 (I): H 9.099 9.099 8.562 0.537 RESID 129 (M): N 122.683 122.683 127.131 -4.448 RESID 129 (M): C 174.006 174.006 174.342 -0.336 RESID 129 (M): CA 51.503 51.503 53.699 -2.196 RESID 129 (M): CB 34.764 34.764 37.216 -2.452 RESID 129 (M): H 8.496 8.496 8.193 0.303 RESID 130 (F): N 118.014 118.014 122.495 -4.481 RESID 130 (F): HA 5.589 5.589 5.790 -0.201 RESID 130 (F): C 174.811 174.811 173.552 1.259 RESID 130 (F): CA 56.432 56.432 55.221 1.211 RESID 130 (F): CB 41.941 41.941 40.859 1.082 RESID 130 (F): H 8.573 8.573 8.451 0.122 RESID 131 (V): N 122.847 122.847 120.526 2.321 RESID 131 (V): HA 4.337 4.337 4.262 0.075 RESID 131 (V): C 174.303 174.303 173.396 0.907 RESID 131 (V): CA 61.405 61.405 61.322 0.083 RESID 131 (V): CB 34.679 34.679 35.908 -1.229 RESID 131 (V): H 9.855 9.855 8.881 0.974 RESID 132 (D): N 128.042 128.042 121.800 6.242 RESID 132 (D): HA 4.883 4.883 5.027 -0.144 RESID 132 (D): C 174.958 174.958 174.184 0.774 RESID 132 (D): CA 53.082 53.082 51.962 1.120 RESID 132 (D): CB 45.484 45.484 43.856 1.628 RESID 132 (D): H 8.399 8.399 8.240 0.159 RESID 133 (P): HA 4.566 4.566 4.318 0.248 RESID 133 (P): C 175.650 175.650 176.984 -1.334 RESID 133 (P): CA 65.207 65.207 65.519 -0.312 RESID 133 (P): CB 31.858 31.858 31.978 -0.120 RESID 134 (S): N 111.171 111.171 112.343 -1.172 RESID 134 (S): HA 4.122 4.122 4.419 -0.297 RESID 134 (S): C 175.303 175.303 175.862 -0.559 RESID 134 (S): CA 60.237 60.237 60.443 -0.206 RESID 134 (S): CB 64.471 64.471 63.863 0.608 RESID 134 (S): H 8.154 8.154 8.226 -0.072 RESID 135 (L): N 118.112 118.112 119.165 -1.053 RESID 135 (L): HA 3.683 3.683 4.183 -0.500 RESID 135 (L): C 175.886 175.886 176.463 -0.577 RESID 135 (L): CA 56.548 56.548 56.230 0.318 RESID 135 (L): CB 36.922 36.922 42.660 -5.738 RESID 135 (L): H 9.194 9.194 8.930 0.264 RESID 136 (T): N 116.048 116.048 110.731 5.317 RESID 136 (T): HA 4.191 4.191 3.993 0.198 RESID 136 (T): C 173.771 173.771 173.634 0.137 RESID 136 (T): CA 62.123 62.123 62.786 -0.663 RESID 136 (T): CB 70.407 70.407 68.485 1.922 RESID 136 (T): H 7.022 7.022 7.539 -0.517 RESID 137 (V): N 129.098 129.098 122.080 7.018 RESID 137 (V): HA 3.874 3.874 4.185 -0.311 RESID 137 (V): C 177.079 177.079 175.091 1.988 RESID 137 (V): CA 64.163 64.163 61.820 2.343 RESID 137 (V): CB 31.858 31.858 32.202 -0.344 RESID 137 (V): H 9.039 9.039 8.203 0.836 RESID 138 (R): N 128.421 128.421 126.946 1.475 RESID 138 (R): HA 4.724 4.724 4.537 0.187 RESID 138 (R): C 177.315 177.315 176.397 0.918 RESID 138 (R): CA 50.845 50.845 54.805 -3.960 RESID 138 (R): CB 25.210 25.210 31.658 -6.448 RESID 138 (R): H 9.355 9.355 8.870 0.485 RESID 139 (A): N 130.638 130.638 129.686 0.952 RESID 139 (A): HA 4.128 4.128 3.964 0.164 RESID 139 (A): C 170.819 170.819 177.766 -6.947 RESID 139 (A): CA 53.517 53.517 53.655 -0.138 RESID 139 (A): CB 18.047 18.047 17.667 0.380 RESID 139 (A): H 8.340 8.340 9.152 -0.812 RESID 140 (D): N 113.599 113.599 116.779 -3.180 RESID 140 (D): HA 4.356 4.356 4.300 0.056 RESID 140 (D): C 175.173 175.173 176.055 -0.882 RESID 140 (D): CA 54.097 54.097 56.511 -2.414 RESID 140 (D): CB 39.219 39.219 40.755 -1.536 RESID 140 (D): H 9.653 9.653 8.358 1.295 RESID 141 (I): N 122.867 122.867 117.841 5.026 RESID 141 (I): HA 4.332 4.332 3.847 0.485 RESID 141 (I): C 174.778 174.778 175.827 -1.049 RESID 141 (I): CA 62.464 62.464 62.004 0.460 RESID 141 (I): CB 36.210 36.210 35.158 1.052 RESID 141 (I): H 7.541 7.541 8.061 -0.520 RESID 142 (T): N 117.525 117.525 112.358 5.167 RESID 142 (T): HA 4.721 4.721 4.300 0.421 RESID 142 (T): C 175.898 175.898 174.795 1.103 RESID 142 (T): CA 59.199 59.199 62.608 -3.409 RESID 142 (T): CB 71.817 71.817 69.984 1.833 RESID 142 (T): H 7.816 7.816 7.716 0.100 RESID 143 (G): N 109.853 109.853 108.820 1.033 RESID 143 (G): C 174.389 174.389 173.777 0.612 RESID 143 (G): CA 44.291 44.291 45.581 -1.290 RESID 143 (G): H 8.891 8.891 8.677 0.214 RESID 144 (R): N 116.076 116.076 120.079 -4.003 RESID 144 (R): HA 4.006 4.006 4.527 -0.521 RESID 144 (R): C 176.521 176.521 175.027 1.494 RESID 144 (R): CA 55.989 55.989 55.707 0.282 RESID 144 (R): CB 30.851 30.851 31.278 -0.427 RESID 144 (R): H 8.108 8.108 8.010 0.098 RESID 145 (Y): N 123.010 123.010 122.312 0.698 RESID 145 (Y): HA 4.506 4.506 4.473 0.033 RESID 145 (Y): C 178.395 178.395 175.848 2.547 RESID 145 (Y): CA 57.217 57.217 57.770 -0.553 RESID 145 (Y): CB 37.232 37.232 37.686 -0.454 RESID 145 (Y): H 8.825 8.825 8.406 0.419 RESID 146 (S): N 120.152 120.152 118.027 2.125 RESID 146 (S): HA 3.948 3.948 4.250 -0.302 RESID 146 (S): C 174.939 174.939 175.598 -0.659 RESID 146 (S): CA 60.850 60.850 59.674 1.176 RESID 146 (S): CB 62.776 62.776 63.400 -0.624 RESID 146 (S): H 8.616 8.616 8.428 0.188 RESID 147 (N): N 116.146 116.146 120.090 -3.944 RESID 147 (N): HA 4.558 4.558 4.590 -0.032 RESID 147 (N): C 173.693 173.693 174.230 -0.537 RESID 147 (N): CA 53.209 53.209 52.230 0.979 RESID 147 (N): CB 37.534 37.534 37.267 0.267 RESID 147 (N): H 8.374 8.374 8.167 0.207 RESID 148 (R): N 121.673 121.673 118.622 3.051 RESID 148 (R): HA 4.226 4.226 3.987 0.239 RESID 148 (R): C 176.358 176.358 176.131 0.227 RESID 148 (R): CA 55.251 55.251 56.371 -1.120 RESID 148 (R): CB 30.973 30.973 27.020 3.954 RESID 148 (R): H 6.782 6.782 7.826 -1.044 RESID 149 (L): N 125.966 125.966 124.878 1.088 RESID 149 (L): HA 3.776 3.776 4.129 -0.353 RESID 149 (L): C 175.787 175.787 177.504 -1.717 RESID 149 (L): CA 57.640 57.640 57.264 0.376 RESID 149 (L): CB 43.153 43.153 42.626 0.527 RESID 149 (L): H 9.976 9.976 8.442 1.534 RESID 150 (Y): N 115.137 115.137 115.748 -0.611 RESID 150 (Y): HA 4.947 4.947 4.463 0.484 RESID 150 (Y): C 174.449 174.449 173.100 1.349 RESID 150 (Y): CA 55.986 55.986 58.171 -2.185 RESID 150 (Y): CB 38.660 38.660 39.957 -1.297 RESID 150 (Y): H 8.272 8.272 7.795 0.477 RESID 151 (A): N 121.349 121.349 128.322 -6.973 RESID 151 (A): HA 5.086 5.086 4.661 0.425 RESID 151 (A): C 177.541 177.541 174.355 3.186 RESID 151 (A): CA 51.614 51.614 52.311 -0.697 RESID 151 (A): CB 21.262 21.262 20.559 0.703 RESID 151 (A): H 7.515 7.515 7.926 -0.411 RESID 152 (Y): N 115.287 115.287 119.900 -4.613 RESID 152 (Y): HA 4.693 4.693 4.689 0.004 RESID 152 (Y): C 173.749 173.749 173.473 0.276 RESID 152 (Y): CA 58.142 58.142 58.578 -0.436 RESID 152 (Y): CB 42.827 42.827 39.669 3.158 RESID 152 (Y): H 6.916 6.916 9.426 -2.510 RESID 153 (E): N 122.624 122.624 121.409 1.215 RESID 153 (E): HA 4.951 4.951 4.391 0.560 RESID 153 (E): C 175.895 175.895 175.483 0.412 RESID 153 (E): CA 54.029 54.029 53.426 0.603 RESID 153 (E): CB 29.513 29.513 29.951 -0.438 RESID 153 (E): H 9.508 9.508 8.224 1.284 RESID 154 (P): HA 4.119 4.119 4.275 -0.156 RESID 154 (P): C 176.457 176.457 176.887 -0.430 RESID 154 (P): CA 66.240 66.240 65.199 1.041 RESID 154 (P): CB 31.682 31.682 31.550 0.132 RESID 155 (A): N 114.721 114.721 116.614 -1.893 RESID 155 (A): HA 4.372 4.372 4.317 0.055 RESID 155 (A): C 178.528 178.528 177.634 0.894 RESID 155 (A): CA 53.148 53.148 53.061 0.087 RESID 155 (A): CB 18.782 18.782 18.776 0.007 RESID 155 (A): H 7.697 7.697 7.824 -0.127 RESID 156 (D): N 117.502 117.502 119.226 -1.724 RESID 156 (D): HA 5.154 5.154 4.854 0.300 RESID 156 (D): C 176.756 176.756 176.652 0.104 RESID 156 (D): CA 54.742 54.742 54.260 0.482 RESID 156 (D): CB 42.326 42.326 41.281 1.045 RESID 156 (D): H 8.493 8.493 8.070 0.423 RESID 157 (T): N 111.372 111.372 112.783 -1.411 RESID 157 (T): HA 3.738 3.738 4.080 -0.342 RESID 157 (T): C 176.023 176.023 175.790 0.233 RESID 157 (T): CA 66.673 66.673 65.391 1.282 RESID 157 (T): CB 67.967 67.967 68.785 -0.818 RESID 157 (T): H 7.428 7.428 7.574 -0.146 RESID 158 (A): N 123.853 123.853 124.884 -1.031 RESID 158 (A): HA 4.133 4.133 4.115 0.018 RESID 158 (A): C 179.987 179.987 179.408 0.579 RESID 158 (A): CA 55.545 55.545 54.832 0.713 RESID 158 (A): CB 17.458 17.458 18.065 -0.607 RESID 158 (A): H 8.663 8.663 8.282 0.381 RESID 159 (L): N 121.199 121.199 119.814 1.385 RESID 159 (L): HA 4.229 4.229 4.044 0.185 RESID 159 (L): C 178.342 178.342 178.624 -0.282 RESID 159 (L): CA 57.329 57.329 57.459 -0.130 RESID 159 (L): CB 41.956 41.956 42.081 -0.125 RESID 159 (L): H 7.444 7.444 7.696 -0.252 RESID 160 (L): N 119.836 119.836 119.997 -0.161 RESID 160 (L): HA 3.963 3.963 3.916 0.047 RESID 160 (L): C 178.168 178.168 179.227 -1.059 RESID 160 (L): CA 58.475 58.475 58.122 0.353 RESID 160 (L): CB 40.915 40.915 41.406 -0.491 RESID 160 (L): H 8.430 8.430 7.426 1.004 RESID 161 (L): N 120.046 120.046 119.074 0.972 RESID 161 (L): HA 4.000 4.000 3.995 0.005 RESID 161 (L): C 178.848 178.848 179.370 -0.522 RESID 161 (L): CA 58.524 58.524 57.916 0.608 RESID 161 (L): CB 42.005 42.005 40.353 1.651 RESID 161 (L): H 8.127 8.127 8.572 -0.445 RESID 162 (D): N 119.057 119.057 119.898 -0.841 RESID 162 (D): HA 4.267 4.267 4.297 -0.030 RESID 162 (D): C 179.299 179.299 178.517 0.782 RESID 162 (D): CA 57.699 57.699 57.589 0.110 RESID 162 (D): CB 40.564 40.564 41.020 -0.457 RESID 162 (D): H 7.872 7.872 8.222 -0.350 RESID 163 (N): N 122.268 122.268 118.215 4.053 RESID 163 (N): HA 4.423 4.423 4.461 -0.038 RESID 163 (N): C 177.256 177.256 177.460 -0.204 RESID 163 (N): CA 54.502 54.502 55.674 -1.172 RESID 163 (N): CB 36.821 36.821 38.581 -1.760 RESID 163 (N): H 8.711 8.711 8.327 0.384 RESID 164 (M): N 122.448 122.448 120.938 1.510 RESID 164 (M): HA 3.583 3.583 4.027 -0.444 RESID 164 (M): C 178.272 178.272 178.093 0.179 RESID 164 (M): CA 59.617 59.617 59.402 0.215 RESID 164 (M): CB 34.481 34.481 32.818 1.663 RESID 164 (M): H 8.704 8.704 8.512 0.192 RESID 165 (K): N 117.243 117.243 118.468 -1.225 RESID 165 (K): HA 3.869 3.869 3.922 -0.053 RESID 165 (K): C 180.050 180.050 178.423 1.627 RESID 165 (K): CA 60.517 60.517 59.045 1.472 RESID 165 (K): CB 31.836 31.836 32.259 -0.423 RESID 165 (K): H 7.767 7.767 7.927 -0.160 RESID 166 (K): N 120.486 120.486 116.702 3.784 RESID 166 (K): HA 3.853 3.853 4.092 -0.239 RESID 166 (K): C 179.232 179.232 176.862 2.370 RESID 166 (K): CA 60.171 60.171 58.145 2.026 RESID 166 (K): CB 32.783 32.783 32.662 0.121 RESID 166 (K): H 7.914 7.914 7.650 0.264 RESID 167 (A): N 122.426 122.426 120.047 2.379 RESID 167 (A): HA 3.625 3.625 2.895 0.730 RESID 167 (A): C 177.616 177.616 178.729 -1.113 RESID 167 (A): CA 54.246 54.246 53.274 0.972 RESID 167 (A): CB 18.261 18.261 18.584 -0.323 RESID 167 (A): H 7.801 7.801 7.258 0.543 RESID 168 (L): N 113.735 113.735 117.551 -3.816 RESID 168 (L): HA 3.747 3.747 4.131 -0.384 RESID 168 (L): C 177.322 177.322 176.351 0.971 RESID 168 (L): CA 55.892 55.892 55.876 0.016 RESID 168 (L): CB 42.159 42.159 42.372 -0.213 RESID 168 (L): H 7.010 7.010 7.480 -0.470 RESID 169 (K): N 123.034 123.034 119.334 3.700 RESID 169 (K): HA 4.331 4.331 4.408 -0.077 RESID 169 (K): C 174.307 174.307 174.952 -0.645 RESID 169 (K): CA 55.382 55.382 54.100 1.282 RESID 169 (K): CB 29.718 29.718 31.053 -1.335 RESID 169 (K): H 7.202 7.202 7.303 -0.101 RESID 170 (L): N 120.490 120.490 122.990 -2.500 RESID 170 (L): HA 3.980 3.980 4.186 -0.206 RESID 170 (L): C 178.427 178.427 177.157 1.270 RESID 170 (L): CA 54.884 54.884 55.199 -0.315 RESID 170 (L): CB 40.903 40.903 40.771 0.132 RESID 170 (L): H 7.334 7.334 8.147 -0.813 RESID 171 (L): N 120.084 120.084 123.964 -3.880 RESID 171 (L): HA 4.040 4.040 4.083 -0.043 RESID 171 (L): C 178.231 178.231 175.662 2.569 RESID 171 (L): CA 55.750 55.750 55.177 0.573 RESID 171 (L): CB 41.734 41.734 43.358 -1.625 RESID 171 (L): H 8.614 8.614 8.022 0.592 RESID 172 (K): N 121.059 121.059 126.592 -5.533 RESID 172 (K): HA 4.333 4.333 4.237 0.096 RESID 172 (K): C 174.388 174.388 175.622 -1.234 RESID 172 (K): CA 55.903 55.903 56.564 -0.661 RESID 172 (K): CB 32.681 32.681 32.288 0.394 RESID 172 (K): H 8.468 8.468 8.529 -0.061 RESID 173 (T): N 116.267 116.267 122.790 -6.523 RESID 173 (T): HA 4.261 4.261 4.553 -0.292 RESID 173 (T): C 174.267 174.267 173.538 0.729 RESID 173 (T): CA 61.867 61.867 61.478 0.389 RESID 173 (T): CB 69.848 69.848 70.120 -0.272 RESID 173 (T): H 8.095 8.095 8.247 -0.152 RESID 174 (E): N 123.648 123.648 127.355 -3.707 RESID 174 (E): HA 4.288 4.288 4.711 -0.423 RESID 174 (E): C 175.178 175.178 176.249 -1.071 RESID 174 (E): CA 56.205 56.205 55.287 0.918 RESID 174 (E): CB 30.353 30.353 30.428 -0.075 RESID 174 (E): H 8.293 8.293 8.823 -0.530 N HA C CA CB H RESID 53 (I): ----- ----- ----- ----- -2.462 ----- RESID 58 (Y): ----- 0.340 -0.569 -3.952 -0.396 ----- RESID 59 (E): -1.028 ----- ----- 1.160 -0.574 0.154 RESID 60 (A): -0.745 ----- ----- 0.155 0.375 0.095 RESID 61 (A): 1.155 -0.074 ----- 0.216 0.691 -0.106 RESID 62 (L): 1.033 -0.271 -7.730 0.087 0.277 0.180 RESID 63 (Y): 1.738 -0.241 1.371 0.230 0.199 -0.483 RESID 64 (K): -0.026 -0.731 -2.558 1.581 0.218 0.602 RESID 65 (S): 0.773 -0.179 -0.554 0.362 0.888 -0.168 RESID 66 (K): -5.602 0.294 1.139 0.046 0.021 -0.027 RESID 67 (T): 0.035 -0.464 0.536 0.834 0.388 0.172 RESID 68 (S): 0.147 -0.099 -0.152 1.196 0.410 0.217 RESID 69 (N): -9.719 -0.190 -0.196 -0.015 1.262 -0.131 RESID 70 (K): -1.109 -0.160 ----- 0.138 -0.067 0.056 RESID 71 (P): ----- -0.122 -3.548 -0.227 -0.809 ----- RESID 72 (L): -0.022 0.675 -1.768 -1.214 0.997 0.937 RESID 73 (M): 6.379 ----- -3.215 0.085 2.998 0.395 RESID 74 (I): 2.402 0.274 0.088 -0.884 2.040 -0.521 RESID 75 (I): -1.004 -0.280 0.281 0.638 3.391 0.357 RESID 76 (H): 2.108 ----- ----- 1.589 -4.717 0.982 RESID 77 (H): ----- -0.061 -1.079 0.153 2.037 ----- RESID 78 (L): -6.382 0.823 0.820 0.591 2.180 -1.582 RESID 79 (D): 0.731 -0.161 1.257 1.470 -0.425 0.713 RESID 80 (E): -3.063 -0.314 -0.830 0.709 -0.188 0.553 RESID 81 (C): 8.110 0.091 2.989 0.509 2.248 -0.098 RESID 82 (P): ----- 0.132 ----- 0.696 0.019 ----- RESID 83 (H): 2.975 0.154 1.367 1.564 -0.926 0.477 RESID 84 (S): 10.908 0.162 -0.183 1.643 2.846 2.371 RESID 85 (Q): -2.196 -0.402 0.405 -0.082 -0.664 0.048 RESID 86 (A): -1.140 -0.060 1.168 0.005 0.117 -0.361 RESID 87 (L): -1.265 -0.087 ----- 0.084 0.011 0.273 RESID 88 (K): 1.351 ----- ----- ----- ----- -0.797 RESID 89 (K): -4.530 -0.244 0.023 -0.057 0.687 -0.763 RESID 90 (V): -7.572 0.171 0.601 -0.298 0.344 -0.699 RESID 91 (F): 2.203 -0.202 1.656 -0.046 2.671 0.487 RESID 92 (A): 0.822 -0.372 2.182 0.969 -1.115 0.784 RESID 93 (E): -4.142 -0.060 -0.730 -1.173 0.403 -0.561 RESID 94 (N): 1.467 -0.158 -1.710 1.668 -0.701 -0.469 RESID 95 (K): 1.126 -0.135 0.622 -0.456 -0.097 -0.178 RESID 96 (E): 0.051 -0.058 0.588 1.050 -0.278 0.316 RESID 97 (I): 2.526 -0.380 -1.122 1.119 -0.169 0.162 RESID 98 (Q): -2.920 -0.314 0.289 0.068 0.728 0.139 RESID 99 (K): -3.180 -0.020 0.760 -1.190 -0.118 -0.005 RESID 100 (L): 3.725 0.010 -0.424 0.141 0.859 0.316 RESID 101 (A): -2.036 1.620 -1.395 1.067 -0.294 0.991 RESID 102 (E): -3.711 0.282 -0.143 -0.274 0.672 -0.452 RESID 103 (Q): 0.201 -0.156 -3.148 -0.371 -0.436 0.743 RESID 104 (F): 1.898 -0.150 3.704 1.933 0.062 0.891 RESID 105 (V): 1.481 -0.586 -1.083 1.715 -2.159 0.233 RESID 106 (L): 8.209 -0.044 ----- 0.563 0.021 0.197 RESID 107 (L): 3.195 ----- ----- ----- ----- 0.108 RESID 108 (N): 6.928 ----- ----- -1.835 3.265 1.209 RESID 109 (L): 4.104 ----- ----- ----- ----- 0.692 RESID 110 (V): ----- 0.866 ----- -0.044 ----- ----- RESID 111 (Y): 0.848 -0.228 -0.874 -2.139 0.431 -0.282 RESID 114 (T): ----- 0.117 ----- -3.690 -0.376 ----- RESID 115 (D): 0.394 ----- 1.953 0.001 ----- -0.446 RESID 116 (K): 4.102 -0.312 2.928 2.060 -0.588 0.358 RESID 117 (H): -1.617 -0.150 -1.655 -0.105 -2.558 0.879 RESID 118 (L): -6.765 0.136 -0.803 -2.869 -0.908 -1.307 RESID 119 (S): 1.219 -0.246 1.395 -0.317 -1.884 -0.880 RESID 120 (P): ----- -0.133 1.745 1.782 -0.212 ----- RESID 121 (D): -1.594 0.205 -2.104 -2.279 0.131 0.561 RESID 122 (G): -1.783 ----- -0.848 -1.500 ----- -0.979 RESID 123 (Q): -0.280 -0.391 -0.605 -0.350 -2.124 0.052 RESID 124 (Y): -0.691 -0.053 -1.179 -2.726 -1.450 -1.652 RESID 125 (V): -10.320 0.234 -1.158 -1.040 1.818 -0.030 RESID 127 (R): ----- 0.504 ----- 1.466 ----- ----- RESID 128 (I): 5.346 0.222 ----- 1.176 0.352 0.537 RESID 129 (M): -4.448 ----- -0.336 -2.196 -2.452 0.303 RESID 130 (F): -4.481 -0.201 1.259 1.211 1.082 0.122 RESID 131 (V): 2.321 0.075 0.907 0.083 -1.229 0.974 RESID 132 (D): 6.242 -0.144 0.774 1.120 1.628 0.159 RESID 133 (P): ----- 0.248 -1.334 -0.312 -0.120 ----- RESID 134 (S): -1.172 -0.297 -0.559 -0.206 0.608 -0.072 RESID 135 (L): -1.053 -0.500 -0.577 0.318 -5.738 0.264 RESID 136 (T): 5.317 0.198 0.137 -0.663 1.922 -0.517 RESID 137 (V): 7.018 -0.311 1.988 2.343 -0.344 0.836 RESID 138 (R): 1.475 0.187 0.918 -3.960 -6.448 0.485 RESID 139 (A): 0.952 0.164 -6.947 -0.138 0.380 -0.812 RESID 140 (D): -3.180 0.056 -0.882 -2.414 -1.536 1.295 RESID 141 (I): 5.026 0.485 -1.049 0.460 1.052 -0.520 RESID 142 (T): 5.167 0.421 1.103 -3.409 1.833 0.100 RESID 143 (G): 1.033 ----- 0.612 -1.290 ----- 0.214 RESID 144 (R): -4.003 -0.521 1.494 0.282 -0.427 0.098 RESID 145 (Y): 0.698 0.033 2.547 -0.553 -0.454 0.419 RESID 146 (S): 2.125 -0.302 -0.659 1.176 -0.624 0.188 RESID 147 (N): -3.944 -0.032 -0.537 0.979 0.267 0.207 RESID 148 (R): 3.051 0.239 0.227 -1.120 3.954 -1.044 RESID 149 (L): 1.088 -0.353 -1.717 0.376 0.527 1.534 RESID 150 (Y): -0.611 0.484 1.349 -2.185 -1.297 0.477 RESID 151 (A): -6.973 0.425 3.186 -0.697 0.703 -0.411 RESID 152 (Y): -4.613 0.004 0.276 -0.436 3.158 -2.510 RESID 153 (E): 1.215 0.560 0.412 0.603 -0.438 1.284 RESID 154 (P): ----- -0.156 -0.430 1.041 0.132 ----- RESID 155 (A): -1.893 0.055 0.894 0.087 0.007 -0.127 RESID 156 (D): -1.724 0.300 0.104 0.482 1.045 0.423 RESID 157 (T): -1.411 -0.342 0.233 1.282 -0.818 -0.146 RESID 158 (A): -1.031 0.018 0.579 0.713 -0.607 0.381 RESID 159 (L): 1.385 0.185 -0.282 -0.130 -0.125 -0.252 RESID 160 (L): -0.161 0.047 -1.059 0.353 -0.491 1.004 RESID 161 (L): 0.972 0.005 -0.522 0.608 1.651 -0.445 RESID 162 (D): -0.841 -0.030 0.782 0.110 -0.457 -0.350 RESID 163 (N): 4.053 -0.038 -0.204 -1.172 -1.760 0.384 RESID 164 (M): 1.510 -0.444 0.179 0.215 1.663 0.192 RESID 165 (K): -1.225 -0.053 1.627 1.472 -0.423 -0.160 RESID 166 (K): 3.784 -0.239 2.370 2.026 0.121 0.264 RESID 167 (A): 2.379 0.730 -1.113 0.972 -0.323 0.543 RESID 168 (L): -3.816 -0.384 0.971 0.016 -0.213 -0.470 RESID 169 (K): 3.700 -0.077 -0.645 1.282 -1.335 -0.101 RESID 170 (L): -2.500 -0.206 1.270 -0.315 0.132 -0.813 RESID 171 (L): -3.880 -0.043 2.569 0.573 -1.625 0.592 RESID 172 (K): -5.533 0.096 -1.234 -0.661 0.394 -0.061 RESID 173 (T): -6.523 -0.292 0.729 0.389 -0.272 -0.152 RESID 174 (E): -3.707 -0.423 -1.071 0.918 -0.075 -0.530 DATA CS_STAT_INFO N RMS: 3.777 ppm Count: 105 Average Difference: 0.027 +/- 3.795 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 107 Average Difference: 0.021 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.739 ppm Count: 98 Average Difference: 0.032 +/- 1.748 ppm DATA CS_STAT_INFO CA RMS: 1.286 ppm Count: 112 Average Difference: -0.027 +/- 1.292 ppm DATA CS_STAT_INFO CB RMS: 1.592 ppm Count: 108 Average Difference: -0.013 +/- 1.599 ppm DATA CS_STAT_INFO HN RMS: 0.687 ppm Count: 105 Average Difference: -0.077 +/- 0.686 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 52 (L): N 120.529 120.529 123.147 -2.618 RESID 52 (L): HA 4.317 4.317 4.873 -0.556 RESID 52 (L): CA 53.456 53.456 54.144 -0.688 RESID 52 (L): CB 42.494 42.494 44.078 -1.584 RESID 52 (L): H 7.103 7.103 8.493 -1.390 RESID 53 (I): CB 36.458 36.458 36.560 -0.102 RESID 58 (Y): HA 4.359 4.359 4.159 0.200 RESID 58 (Y): C 176.387 176.387 178.191 -1.804 RESID 58 (Y): CA 59.597 59.597 63.358 -3.761 RESID 58 (Y): CB 38.572 38.572 37.843 0.729 RESID 59 (E): N 117.335 117.335 118.175 -0.840 RESID 59 (E): CA 60.871 60.871 59.550 1.321 RESID 59 (E): CB 28.494 28.494 28.611 -0.117 RESID 59 (E): H 9.191 9.191 8.786 0.405 RESID 60 (A): N 120.861 120.861 121.511 -0.650 RESID 60 (A): CA 54.555 54.555 54.590 -0.035 RESID 60 (A): CB 18.528 18.528 18.207 0.321 RESID 60 (A): H 7.688 7.688 7.421 0.267 RESID 61 (A): N 123.402 123.402 122.034 1.368 RESID 61 (A): HA 3.900 3.900 4.089 -0.189 RESID 61 (A): CA 55.346 55.346 54.917 0.429 RESID 61 (A): CB 19.104 19.104 18.121 0.983 RESID 61 (A): H 8.225 8.225 8.168 0.057 RESID 62 (L): N 118.742 118.742 119.277 -0.535 RESID 62 (L): HA 3.700 3.700 4.066 -0.366 RESID 62 (L): C 171.911 171.911 179.337 -7.426 RESID 62 (L): CA 57.654 57.654 57.705 -0.051 RESID 62 (L): CB 41.905 41.905 41.753 0.152 RESID 62 (L): H 8.336 8.336 7.778 0.558 RESID 63 (Y): N 117.594 117.594 119.552 -1.958 RESID 63 (Y): HA 4.007 4.007 4.143 -0.136 RESID 63 (Y): C 179.075 179.075 177.584 1.491 RESID 63 (Y): CA 61.769 61.769 61.944 -0.175 RESID 63 (Y): CB 38.071 38.071 38.598 -0.527 RESID 63 (Y): H 7.279 7.279 7.552 -0.273 RESID 64 (K): N 121.077 121.077 120.282 0.795 RESID 64 (K): HA 3.663 3.663 4.094 -0.431 RESID 64 (K): C 176.394 176.394 178.845 -2.451 RESID 64 (K): CA 59.230 59.230 58.020 1.210 RESID 64 (K): CB 32.573 32.573 32.196 0.377 RESID 64 (K): H 8.472 8.472 8.235 0.237 RESID 65 (S): N 117.933 117.933 114.511 3.422 RESID 65 (S): HA 4.160 4.160 4.256 -0.096 RESID 65 (S): C 176.518 176.518 176.398 0.120 RESID 65 (S): CA 61.706 61.706 62.091 -0.385 RESID 65 (S): CB 64.022 64.022 62.767 1.256 RESID 65 (S): H 8.500 8.500 8.527 -0.027 RESID 66 (K): N 117.248 117.248 121.670 -4.422 RESID 66 (K): HA 4.301 4.301 4.246 0.055 RESID 66 (K): C 179.721 179.721 178.251 1.470 RESID 66 (K): CA 59.165 59.165 57.754 1.411 RESID 66 (K): CB 32.372 32.372 31.861 0.511 RESID 66 (K): H 8.020 8.020 7.644 0.376 RESID 67 (T): N 109.772 109.772 114.052 -4.280 RESID 67 (T): HA 3.883 3.883 4.078 -0.195 RESID 67 (T): C 176.237 176.237 175.958 0.279 RESID 67 (T): CA 64.813 64.813 64.680 0.133 RESID 67 (T): CB 69.445 69.445 69.155 0.290 RESID 67 (T): H 7.844 7.844 7.510 0.334 RESID 68 (S): N 115.610 115.610 115.454 0.156 RESID 68 (S): HA 4.369 4.369 4.562 -0.193 RESID 68 (S): C 174.628 174.628 174.118 0.510 RESID 68 (S): CA 59.242 59.242 58.395 0.848 RESID 68 (S): CB 65.166 65.166 63.880 1.286 RESID 68 (S): H 8.047 8.047 7.553 0.494 RESID 69 (N): N 110.215 110.215 118.516 -8.301 RESID 69 (N): HA 4.181 4.181 4.480 -0.299 RESID 69 (N): C 173.253 173.253 173.701 -0.448 RESID 69 (N): CA 54.302 54.302 54.444 -0.142 RESID 69 (N): CB 38.506 38.506 37.647 0.859 RESID 69 (N): H 8.061 8.061 7.708 0.353 RESID 70 (K): N 117.312 117.312 117.825 -0.513 RESID 70 (K): HA 4.676 4.676 4.881 -0.205 RESID 70 (K): CA 53.385 53.385 53.579 -0.194 RESID 70 (K): CB 34.049 34.049 34.477 -0.428 RESID 70 (K): H 7.589 7.589 8.155 -0.566 RESID 71 (P): HA 4.371 4.371 4.274 0.097 RESID 71 (P): C 172.189 172.189 176.021 -3.832 RESID 71 (P): CA 62.356 62.356 62.947 -0.591 RESID 71 (P): CB 31.785 31.785 31.874 -0.089 RESID 72 (L): N 122.894 122.894 116.120 6.774 RESID 72 (L): HA 5.392 5.392 4.787 0.605 RESID 72 (L): C 174.422 174.422 175.260 -0.838 RESID 72 (L): CA 52.656 52.656 53.484 -0.828 RESID 72 (L): CB 45.220 45.220 43.953 1.268 RESID 72 (L): H 8.936 8.936 8.267 0.669 RESID 73 (M): N 128.922 128.922 123.052 5.870 RESID 73 (M): C 172.488 172.488 175.706 -3.218 RESID 73 (M): CA 54.806 54.806 55.488 -0.682 RESID 73 (M): CB 35.127 35.127 33.302 1.825 RESID 73 (M): H 8.965 8.965 8.436 0.529 RESID 74 (I): N 124.016 124.016 126.451 -2.435 RESID 74 (I): HA 4.819 4.819 4.295 0.524 RESID 74 (I): C 175.018 175.018 174.561 0.457 RESID 74 (I): CA 59.688 59.688 60.736 -1.048 RESID 74 (I): CB 40.407 40.407 38.618 1.788 RESID 74 (I): H 8.727 8.727 8.809 -0.082 RESID 75 (I): N 126.837 126.837 128.285 -1.448 RESID 75 (I): HA 4.038 4.038 4.931 -0.893 RESID 75 (I): C 175.282 175.282 174.732 0.550 RESID 75 (I): CA 60.408 60.408 60.080 0.328 RESID 75 (I): CB 40.028 40.028 39.378 0.650 RESID 75 (I): H 8.587 8.587 8.536 0.051 RESID 76 (H): N 128.633 128.633 124.293 4.340 RESID 76 (H): CA 56.453 56.453 53.621 2.832 RESID 76 (H): CB 29.368 29.368 32.160 -2.792 RESID 76 (H): H 9.145 9.145 8.304 0.841 RESID 77 (H): HA 4.822 4.822 4.809 0.013 RESID 77 (H): C 170.942 170.942 173.094 -2.152 RESID 77 (H): CA 54.441 54.441 54.199 0.242 RESID 77 (H): CB 34.768 34.768 31.874 2.894 RESID 78 (L): N 114.526 114.526 118.863 -4.337 RESID 78 (L): HA 4.540 4.540 4.684 -0.144 RESID 78 (L): C 177.855 177.855 178.440 -0.585 RESID 78 (L): CA 54.020 54.020 54.037 -0.017 RESID 78 (L): CB 46.643 46.643 43.556 3.087 RESID 78 (L): H 7.077 7.077 8.360 -1.283 RESID 79 (D): N 123.675 123.675 123.349 0.326 RESID 79 (D): HA 4.452 4.452 4.547 -0.095 RESID 79 (D): C 177.872 177.872 176.734 1.138 RESID 79 (D): CA 57.458 57.458 56.412 1.046 RESID 79 (D): CB 40.739 40.739 41.206 -0.467 RESID 79 (D): H 8.783 8.783 8.836 -0.053 RESID 80 (E): N 115.578 115.578 118.871 -3.293 RESID 80 (E): HA 4.156 4.156 4.272 -0.116 RESID 80 (E): C 175.108 175.108 175.799 -0.691 RESID 80 (E): CA 56.661 56.661 55.955 0.706 RESID 80 (E): CB 28.604 28.604 30.031 -1.427 RESID 80 (E): H 9.146 9.146 8.824 0.322 RESID 81 (C): N 125.642 125.642 119.637 6.005 RESID 81 (C): HA 4.814 4.814 4.736 0.078 RESID 81 (C): C 175.453 175.453 173.107 2.346 RESID 81 (C): CA 56.298 56.298 55.509 0.789 RESID 81 (C): CB 30.378 30.378 28.450 1.928 RESID 81 (C): H 7.146 7.146 7.474 -0.328 RESID 82 (P): HA 4.311 4.311 4.262 0.049 RESID 82 (P): CA 64.536 64.536 63.334 1.202 RESID 82 (P): CB 32.069 32.069 31.977 0.092 RESID 83 (H): N 124.416 124.416 122.537 1.879 RESID 83 (H): HA 4.511 4.511 4.243 0.268 RESID 83 (H): C 178.820 178.820 177.018 1.802 RESID 83 (H): CA 59.042 59.042 56.819 2.223 RESID 83 (H): CB 28.921 28.921 29.740 -0.819 RESID 83 (H): H 8.936 8.936 8.533 0.403 RESID 84 (S): N 129.973 129.973 119.192 10.781 RESID 84 (S): HA 4.152 4.152 3.997 0.155 RESID 84 (S): C 175.397 175.397 175.778 -0.381 RESID 84 (S): CA 63.873 63.873 61.434 2.439 RESID 84 (S): CB 65.516 65.516 62.645 2.871 RESID 84 (S): H 11.408 11.408 8.756 2.652 RESID 85 (Q): N 118.214 118.214 120.165 -1.951 RESID 85 (Q): HA 3.701 3.701 4.065 -0.364 RESID 85 (Q): C 178.213 178.213 177.851 0.362 RESID 85 (Q): CA 58.201 58.201 58.381 -0.180 RESID 85 (Q): CB 27.294 27.294 27.902 -0.608 RESID 85 (Q): H 8.192 8.192 8.133 0.059 RESID 86 (A): N 121.790 121.790 122.625 -0.835 RESID 86 (A): HA 4.099 4.099 4.096 0.003 RESID 86 (A): C 180.512 180.512 179.344 1.168 RESID 86 (A): CA 54.742 54.742 54.721 0.021 RESID 86 (A): CB 18.559 18.559 18.330 0.229 RESID 86 (A): H 7.748 7.748 8.398 -0.650 RESID 87 (L): N 118.528 118.528 119.080 -0.552 RESID 87 (L): HA 4.076 4.076 4.073 0.003 RESID 87 (L): CA 57.266 57.266 56.871 0.395 RESID 87 (L): CB 41.947 41.947 41.899 0.048 RESID 87 (L): H 7.918 7.918 7.588 0.330 RESID 88 (K): N 120.398 120.398 119.079 1.319 RESID 88 (K): H 7.932 7.932 8.317 -0.385 RESID 89 (K): N 115.219 115.219 118.847 -3.628 RESID 89 (K): HA 3.790 3.790 4.118 -0.328 RESID 89 (K): C 178.614 178.614 178.523 0.091 RESID 89 (K): CA 59.308 59.308 59.453 -0.145 RESID 89 (K): CB 32.530 32.530 32.470 0.060 RESID 89 (K): H 6.889 6.889 7.687 -0.798 RESID 90 (V): N 110.991 110.991 117.111 -6.120 RESID 90 (V): HA 4.049 4.049 3.927 0.122 RESID 90 (V): C 178.054 178.054 177.431 0.623 RESID 90 (V): CA 64.467 64.467 65.372 -0.905 RESID 90 (V): CB 31.625 31.625 30.896 0.729 RESID 90 (V): H 6.748 6.748 7.562 -0.814 RESID 91 (F): N 124.010 124.010 121.194 2.816 RESID 91 (F): HA 3.829 3.829 4.321 -0.492 RESID 91 (F): C 177.496 177.496 177.324 0.172 RESID 91 (F): CA 61.854 61.854 60.621 1.233 RESID 91 (F): CB 41.828 41.828 37.571 4.257 RESID 91 (F): H 8.722 8.722 7.677 1.045 RESID 92 (A): N 118.444 118.444 120.066 -1.622 RESID 92 (A): HA 4.185 4.185 4.094 0.091 RESID 92 (A): C 180.660 180.660 178.763 1.897 RESID 92 (A): CA 54.288 54.288 54.546 -0.258 RESID 92 (A): CB 18.487 18.487 18.339 0.148 RESID 92 (A): H 8.695 8.695 7.708 0.987 RESID 93 (E): N 112.263 112.263 117.993 -5.730 RESID 93 (E): HA 4.156 4.156 4.178 -0.022 RESID 93 (E): C 175.641 175.641 176.989 -1.348 RESID 93 (E): CA 55.883 55.883 57.931 -2.048 RESID 93 (E): CB 30.495 30.495 30.397 0.098 RESID 93 (E): H 7.108 7.108 7.758 -0.650 RESID 94 (N): N 120.422 120.422 118.834 1.588 RESID 94 (N): HA 4.590 4.590 4.942 -0.352 RESID 94 (N): C 174.151 174.151 175.229 -1.078 RESID 94 (N): CA 54.056 54.056 52.430 1.626 RESID 94 (N): CB 38.723 38.723 38.899 -0.176 RESID 94 (N): H 7.269 7.269 8.127 -0.858 RESID 95 (K): N 127.497 127.497 122.458 5.039 RESID 95 (K): HA 3.770 3.770 3.984 -0.214 RESID 95 (K): C 178.959 178.959 177.284 1.675 RESID 95 (K): CA 59.337 59.337 59.618 -0.281 RESID 95 (K): CB 32.170 32.170 32.468 -0.298 RESID 95 (K): H 8.672 8.672 8.559 0.113 RESID 96 (E): N 119.409 119.409 118.548 0.861 RESID 96 (E): HA 3.984 3.984 4.172 -0.188 RESID 96 (E): C 179.574 179.574 178.509 1.065 RESID 96 (E): CA 59.955 59.955 58.671 1.284 RESID 96 (E): CB 29.246 29.246 29.262 -0.017 RESID 96 (E): H 7.988 7.988 8.150 -0.162 RESID 97 (I): N 122.621 122.621 119.508 3.113 RESID 97 (I): HA 3.224 3.224 3.503 -0.279 RESID 97 (I): C 177.158 177.158 177.390 -0.232 RESID 97 (I): CA 65.787 65.787 64.714 1.073 RESID 97 (I): CB 37.710 37.710 37.688 0.022 RESID 97 (I): H 8.484 8.484 7.880 0.604 RESID 98 (Q): N 115.619 115.619 118.543 -2.924 RESID 98 (Q): HA 3.481 3.481 4.213 -0.732 RESID 98 (Q): C 178.097 178.097 178.088 0.009 RESID 98 (Q): CA 58.601 58.601 58.783 -0.182 RESID 98 (Q): CB 28.834 28.834 28.304 0.530 RESID 98 (Q): H 8.046 8.046 7.709 0.337 RESID 99 (K): N 116.464 116.464 121.111 -4.647 RESID 99 (K): HA 4.125 4.125 4.239 -0.114 RESID 99 (K): C 179.740 179.740 178.647 1.093 RESID 99 (K): CA 57.955 57.955 58.538 -0.584 RESID 99 (K): CB 32.054 32.054 31.902 0.152 RESID 99 (K): H 7.578 7.578 7.696 -0.118 RESID 100 (L): N 122.576 122.576 116.400 6.176 RESID 100 (L): HA 4.128 4.128 4.245 -0.117 RESID 100 (L): C 178.481 178.481 178.480 0.001 RESID 100 (L): CA 57.044 57.044 57.175 -0.131 RESID 100 (L): CB 41.883 41.883 41.653 0.230 RESID 100 (L): H 7.916 7.916 7.573 0.343 RESID 101 (A): N 119.534 119.534 122.082 -2.548 RESID 101 (A): HA 3.810 3.810 4.351 -0.541 RESID 101 (A): C 177.520 177.520 179.482 -1.962 RESID 101 (A): CA 54.772 54.772 54.277 0.495 RESID 101 (A): CB 17.737 17.737 19.130 -1.393 RESID 101 (A): H 8.511 8.511 7.647 0.864 RESID 102 (E): N 113.081 113.081 116.973 -3.892 RESID 102 (E): HA 4.113 4.113 4.038 0.075 RESID 102 (E): C 178.295 178.295 177.435 0.860 RESID 102 (E): CA 58.285 58.285 58.393 -0.108 RESID 102 (E): CB 29.952 29.952 29.299 0.653 RESID 102 (E): H 7.039 7.039 8.455 -1.416 RESID 103 (Q): N 116.244 116.244 116.833 -0.589 RESID 103 (Q): HA 4.107 4.107 4.157 -0.050 RESID 103 (Q): C 173.173 173.173 174.606 -1.433 RESID 103 (Q): CA 56.094 56.094 56.429 -0.335 RESID 103 (Q): CB 28.703 28.703 29.794 -1.091 RESID 103 (Q): H 8.167 8.167 7.532 0.635 RESID 104 (F): N 116.822 116.822 116.191 0.631 RESID 104 (F): HA 4.645 4.645 4.784 -0.139 RESID 104 (F): C 177.346 177.346 175.453 1.893 RESID 104 (F): CA 57.254 57.254 56.510 0.744 RESID 104 (F): CB 40.897 40.897 41.870 -0.973 RESID 104 (F): H 7.633 7.633 7.146 0.487 RESID 105 (V): N 120.799 120.799 120.961 -0.162 RESID 105 (V): HA 3.867 3.867 4.158 -0.291 RESID 105 (V): C 174.191 174.191 174.697 -0.506 RESID 105 (V): CA 63.450 63.450 62.170 1.280 RESID 105 (V): CB 31.566 31.566 32.048 -0.482 RESID 105 (V): H 8.943 8.943 8.690 0.253 RESID 106 (L): N 129.105 129.105 125.945 3.160 RESID 106 (L): HA 4.850 4.850 4.554 0.296 RESID 106 (L): CA 53.854 53.854 52.755 1.099 RESID 106 (L): CB 44.478 44.478 42.310 2.168 RESID 106 (L): H 8.432 8.432 8.442 -0.010 RESID 107 (L): N 123.682 123.682 124.030 -0.348 RESID 107 (L): H 8.298 8.298 8.024 0.274 RESID 108 (N): N 125.520 125.520 123.498 2.022 RESID 108 (N): CA 51.631 51.631 52.971 -1.339 RESID 108 (N): CB 41.484 41.484 38.156 3.328 RESID 108 (N): H 9.761 9.761 8.391 1.370 RESID 109 (L): N 122.070 122.070 126.846 -4.776 RESID 109 (L): H 8.563 8.563 7.797 0.766 RESID 110 (V): HA 5.100 5.100 4.314 0.786 RESID 110 (V): CA 59.157 59.157 62.105 -2.948 RESID 111 (Y): N 120.641 120.641 125.702 -5.061 RESID 111 (Y): HA 4.569 4.569 4.633 -0.064 RESID 111 (Y): C 175.393 175.393 173.314 2.079 RESID 111 (Y): CA 57.736 57.736 57.634 0.102 RESID 111 (Y): CB 39.426 39.426 42.150 -2.724 RESID 111 (Y): H 8.255 8.255 8.343 -0.088 RESID 114 (T): HA 4.180 4.180 4.409 -0.229 RESID 114 (T): CA 61.295 61.295 61.468 -0.173 RESID 114 (T): CB 68.683 68.683 70.783 -2.100 RESID 115 (D): N 121.026 121.026 123.506 -2.480 RESID 115 (D): C 177.959 177.959 177.273 0.686 RESID 115 (D): CA 53.276 53.276 54.761 -1.485 RESID 115 (D): H 7.746 7.746 8.535 -0.789 RESID 116 (K): N 129.056 129.056 121.499 7.557 RESID 116 (K): HA 3.828 3.828 4.208 -0.380 RESID 116 (K): C 179.118 179.118 177.943 1.175 RESID 116 (K): CA 57.957 57.957 58.188 -0.231 RESID 116 (K): CB 31.273 31.273 32.094 -0.821 RESID 116 (K): H 8.873 8.873 8.689 0.184 RESID 117 (H): N 116.887 116.887 117.058 -0.171 RESID 117 (H): HA 4.290 4.290 4.376 -0.086 RESID 117 (H): C 175.622 175.622 175.890 -0.268 RESID 117 (H): CA 57.865 57.865 58.402 -0.537 RESID 117 (H): CB 27.704 27.704 29.871 -2.167 RESID 117 (H): H 8.707 8.707 8.164 0.543 RESID 118 (L): N 113.733 113.733 117.018 -3.285 RESID 118 (L): HA 4.290 4.290 4.338 -0.048 RESID 118 (L): C 175.949 175.949 175.950 -0.001 RESID 118 (L): CA 53.982 53.982 55.529 -1.547 RESID 118 (L): CB 41.734 41.734 43.402 -1.668 RESID 118 (L): H 7.332 7.332 7.467 -0.135 RESID 119 (S): N 111.979 111.979 113.997 -2.018 RESID 119 (S): HA 4.632 4.632 5.021 -0.389 RESID 119 (S): C 173.830 173.830 172.387 1.443 RESID 119 (S): CA 55.581 55.581 54.273 1.308 RESID 119 (S): CB 62.367 62.367 63.936 -1.569 RESID 119 (S): H 7.268 7.268 7.393 -0.125 RESID 120 (P): HA 4.384 4.384 4.637 -0.253 RESID 120 (P): C 177.881 177.881 176.575 1.306 RESID 120 (P): CA 65.292 65.292 63.140 2.152 RESID 120 (P): CB 31.942 31.942 32.001 -0.059 RESID 121 (D): N 117.614 117.614 118.694 -1.080 RESID 121 (D): HA 4.960 4.960 4.601 0.359 RESID 121 (D): C 174.734 174.734 176.414 -1.680 RESID 121 (D): CA 51.999 51.999 53.432 -1.433 RESID 121 (D): CB 40.327 40.327 39.745 0.582 RESID 121 (D): H 8.882 8.882 8.195 0.687 RESID 122 (G): N 106.815 106.815 106.781 0.034 RESID 122 (G): C 173.401 173.401 174.467 -1.066 RESID 122 (G): CA 43.814 43.814 45.237 -1.423 RESID 122 (G): H 6.973 6.973 7.396 -0.423 RESID 123 (Q): N 118.319 118.319 117.310 1.009 RESID 123 (Q): HA 3.984 3.984 4.519 -0.535 RESID 123 (Q): C 174.141 174.141 175.284 -1.143 RESID 123 (Q): CA 54.717 54.717 55.272 -0.555 RESID 123 (Q): CB 27.267 27.267 30.168 -2.901 RESID 123 (Q): H 8.224 8.224 8.140 0.084 RESID 124 (Y): N 117.220 117.220 118.939 -1.719 RESID 124 (Y): HA 4.596 4.596 4.595 0.001 RESID 124 (Y): C 173.402 173.402 174.720 -1.318 RESID 124 (Y): CA 54.672 54.672 57.384 -2.712 RESID 124 (Y): CB 38.970 38.970 41.076 -2.106 RESID 124 (Y): H 5.954 5.954 7.443 -1.489 RESID 125 (V): N 109.249 109.249 122.783 -13.534 RESID 125 (V): HA 4.572 4.572 3.703 0.869 RESID 125 (V): C 173.254 173.254 174.748 -1.494 RESID 125 (V): CA 57.982 57.982 62.243 -4.261 RESID 125 (V): CB 35.376 35.376 32.182 3.194 RESID 125 (V): H 8.303 8.303 7.729 0.574 RESID 127 (R): HA 5.178 5.178 4.430 0.748 RESID 127 (R): CA 55.689 55.689 55.700 -0.011 RESID 128 (I): N 127.696 127.696 124.914 2.782 RESID 128 (I): HA 5.088 5.088 4.585 0.503 RESID 128 (I): CA 61.063 61.063 59.847 1.216 RESID 128 (I): CB 39.101 39.101 39.736 -0.634 RESID 128 (I): H 9.099 9.099 8.421 0.678 RESID 129 (M): N 122.683 122.683 125.046 -2.363 RESID 129 (M): C 174.006 174.006 173.917 0.089 RESID 129 (M): CA 51.503 51.503 53.859 -2.356 RESID 129 (M): CB 34.764 34.764 35.521 -0.757 RESID 129 (M): H 8.496 8.496 8.876 -0.380 RESID 130 (F): N 118.014 118.014 115.516 2.498 RESID 130 (F): HA 5.589 5.589 5.023 0.566 RESID 130 (F): C 174.811 174.811 174.255 0.556 RESID 130 (F): CA 56.432 56.432 55.972 0.460 RESID 130 (F): CB 41.941 41.941 41.590 0.351 RESID 130 (F): H 8.573 8.573 7.651 0.922 RESID 131 (V): N 122.847 122.847 120.258 2.589 RESID 131 (V): HA 4.337 4.337 4.393 -0.056 RESID 131 (V): C 174.303 174.303 174.359 -0.056 RESID 131 (V): CA 61.405 61.405 60.779 0.626 RESID 131 (V): CB 34.679 34.679 35.889 -1.210 RESID 131 (V): H 9.855 9.855 8.360 1.495 RESID 132 (D): N 128.042 128.042 126.038 2.004 RESID 132 (D): HA 4.883 4.883 4.840 0.043 RESID 132 (D): C 174.958 174.958 175.640 -0.682 RESID 132 (D): CA 53.082 53.082 51.611 1.471 RESID 132 (D): CB 45.484 45.484 43.181 2.303 RESID 132 (D): H 8.399 8.399 8.145 0.254 RESID 133 (P): HA 4.566 4.566 4.317 0.249 RESID 133 (P): C 175.650 175.650 176.755 -1.105 RESID 133 (P): CA 65.207 65.207 64.035 1.172 RESID 133 (P): CB 31.858 31.858 31.690 0.168 RESID 134 (S): N 111.171 111.171 114.284 -3.113 RESID 134 (S): HA 4.122 4.122 4.382 -0.260 RESID 134 (S): C 175.303 175.303 175.038 0.265 RESID 134 (S): CA 60.237 60.237 59.456 0.781 RESID 134 (S): CB 64.471 64.471 63.173 1.298 RESID 134 (S): H 8.154 8.154 8.397 -0.243 RESID 135 (L): N 118.112 118.112 117.379 0.733 RESID 135 (L): HA 3.683 3.683 3.998 -0.315 RESID 135 (L): C 175.886 175.886 176.231 -0.345 RESID 135 (L): CA 56.548 56.548 56.029 0.519 RESID 135 (L): CB 36.922 36.922 39.469 -2.547 RESID 135 (L): H 9.194 9.194 7.762 1.432 RESID 136 (T): N 116.048 116.048 111.907 4.141 RESID 136 (T): HA 4.191 4.191 4.573 -0.382 RESID 136 (T): C 173.771 173.771 172.765 1.006 RESID 136 (T): CA 62.123 62.123 61.161 0.962 RESID 136 (T): CB 70.407 70.407 71.159 -0.752 RESID 136 (T): H 7.022 7.022 7.625 -0.603 RESID 137 (V): N 129.098 129.098 120.951 8.147 RESID 137 (V): HA 3.874 3.874 4.241 -0.367 RESID 137 (V): C 177.079 177.079 175.272 1.807 RESID 137 (V): CA 64.163 64.163 61.317 2.846 RESID 137 (V): CB 31.858 31.858 32.724 -0.866 RESID 137 (V): H 9.039 9.039 8.286 0.753 RESID 138 (R): N 128.421 128.421 123.512 4.909 RESID 138 (R): HA 4.724 4.724 4.483 0.241 RESID 138 (R): C 177.315 177.315 175.902 1.413 RESID 138 (R): CA 50.845 50.845 54.463 -3.618 RESID 138 (R): CB 25.210 25.210 30.457 -5.247 RESID 138 (R): H 9.355 9.355 8.634 0.721 RESID 139 (A): N 130.638 130.638 127.771 2.867 RESID 139 (A): HA 4.128 4.128 4.308 -0.180 RESID 139 (A): C 170.819 170.819 176.424 -5.605 RESID 139 (A): CA 53.517 53.517 52.439 1.078 RESID 139 (A): CB 18.047 18.047 17.783 0.264 RESID 139 (A): H 8.340 8.340 8.780 -0.440 RESID 140 (D): N 113.599 113.599 120.893 -7.294 RESID 140 (D): HA 4.356 4.356 4.715 -0.359 RESID 140 (D): C 175.173 175.173 175.487 -0.314 RESID 140 (D): CA 54.097 54.097 53.553 0.543 RESID 140 (D): CB 39.219 39.219 42.597 -3.378 RESID 140 (D): H 9.653 9.653 8.272 1.381 RESID 141 (I): N 122.867 122.867 120.589 2.278 RESID 141 (I): HA 4.332 4.332 4.130 0.202 RESID 141 (I): C 174.778 174.778 175.205 -0.427 RESID 141 (I): CA 62.464 62.464 61.857 0.607 RESID 141 (I): CB 36.210 36.210 38.451 -2.241 RESID 141 (I): H 7.541 7.541 7.759 -0.218 RESID 142 (T): N 117.525 117.525 121.046 -3.521 RESID 142 (T): HA 4.721 4.721 4.511 0.210 RESID 142 (T): C 175.898 175.898 173.464 2.434 RESID 142 (T): CA 59.199 59.199 61.088 -1.889 RESID 142 (T): CB 71.817 71.817 71.304 0.513 RESID 142 (T): H 7.816 7.816 8.088 -0.272 RESID 143 (G): N 109.853 109.853 111.452 -1.599 RESID 143 (G): C 174.389 174.389 174.368 0.021 RESID 143 (G): CA 44.291 44.291 45.323 -1.032 RESID 143 (G): H 8.891 8.891 8.645 0.246 RESID 144 (R): N 116.076 116.076 119.758 -3.682 RESID 144 (R): HA 4.006 4.006 3.761 0.245 RESID 144 (R): C 176.521 176.521 175.087 1.434 RESID 144 (R): CA 55.989 55.989 58.174 -2.185 RESID 144 (R): CB 30.851 30.851 29.023 1.828 RESID 144 (R): H 8.108 8.108 8.746 -0.638 RESID 145 (Y): N 123.010 123.010 119.533 3.477 RESID 145 (Y): HA 4.506 4.506 4.685 -0.179 RESID 145 (Y): C 178.395 178.395 175.913 2.482 RESID 145 (Y): CA 57.217 57.217 56.793 0.424 RESID 145 (Y): CB 37.232 37.232 38.876 -1.644 RESID 145 (Y): H 8.825 8.825 8.155 0.670 RESID 146 (S): N 120.152 120.152 120.209 -0.057 RESID 146 (S): HA 3.948 3.948 4.151 -0.203 RESID 146 (S): C 174.939 174.939 175.698 -0.759 RESID 146 (S): CA 60.850 60.850 60.651 0.199 RESID 146 (S): CB 62.776 62.776 63.415 -0.639 RESID 146 (S): H 8.616 8.616 8.767 -0.151 RESID 147 (N): N 116.146 116.146 118.628 -2.482 RESID 147 (N): HA 4.558 4.558 4.570 -0.012 RESID 147 (N): C 173.693 173.693 175.194 -1.501 RESID 147 (N): CA 53.209 53.209 54.570 -1.361 RESID 147 (N): CB 37.534 37.534 38.188 -0.654 RESID 147 (N): H 8.374 8.374 8.365 0.009 RESID 148 (R): N 121.673 121.673 117.621 4.052 RESID 148 (R): HA 4.226 4.226 4.084 0.142 RESID 148 (R): C 176.358 176.358 176.653 -0.295 RESID 148 (R): CA 55.251 55.251 56.371 -1.120 RESID 148 (R): CB 30.973 30.973 29.070 1.903 RESID 148 (R): H 6.782 6.782 7.851 -1.069 RESID 149 (L): N 125.966 125.966 122.138 3.828 RESID 149 (L): HA 3.776 3.776 4.233 -0.457 RESID 149 (L): C 175.787 175.787 177.041 -1.254 RESID 149 (L): CA 57.640 57.640 57.480 0.160 RESID 149 (L): CB 43.153 43.153 41.506 1.647 RESID 149 (L): H 9.976 9.976 8.311 1.665 RESID 150 (Y): N 115.137 115.137 119.216 -4.079 RESID 150 (Y): HA 4.947 4.947 4.622 0.325 RESID 150 (Y): C 174.449 174.449 173.880 0.569 RESID 150 (Y): CA 55.986 55.986 58.060 -2.075 RESID 150 (Y): CB 38.660 38.660 40.626 -1.966 RESID 150 (Y): H 8.272 8.272 7.842 0.430 RESID 151 (A): N 121.349 121.349 128.613 -7.264 RESID 151 (A): HA 5.086 5.086 4.613 0.473 RESID 151 (A): C 177.541 177.541 174.497 3.044 RESID 151 (A): CA 51.614 51.614 51.974 -0.360 RESID 151 (A): CB 21.262 21.262 20.686 0.576 RESID 151 (A): H 7.515 7.515 7.673 -0.158 RESID 152 (Y): N 115.287 115.287 123.027 -7.740 RESID 152 (Y): HA 4.693 4.693 4.603 0.090 RESID 152 (Y): C 173.749 173.749 173.177 0.572 RESID 152 (Y): CA 58.142 58.142 59.361 -1.220 RESID 152 (Y): CB 42.827 42.827 41.436 1.391 RESID 152 (Y): H 6.916 6.916 9.654 -2.738 RESID 153 (E): N 122.624 122.624 119.778 2.846 RESID 153 (E): HA 4.951 4.951 4.641 0.310 RESID 153 (E): C 175.895 175.895 174.558 1.337 RESID 153 (E): CA 54.029 54.029 53.214 0.815 RESID 153 (E): CB 29.513 29.513 31.722 -2.209 RESID 153 (E): H 9.508 9.508 7.950 1.558 RESID 154 (P): HA 4.119 4.119 4.353 -0.234 RESID 154 (P): C 176.457 176.457 177.079 -0.622 RESID 154 (P): CA 66.240 66.240 64.813 1.427 RESID 154 (P): CB 31.682 31.682 32.228 -0.546 RESID 155 (A): N 114.721 114.721 122.367 -7.646 RESID 155 (A): HA 4.372 4.372 4.192 0.180 RESID 155 (A): C 178.528 178.528 178.242 0.286 RESID 155 (A): CA 53.148 53.148 54.562 -1.414 RESID 155 (A): CB 18.782 18.782 19.076 -0.294 RESID 155 (A): H 7.697 7.697 8.001 -0.304 RESID 156 (D): N 117.502 117.502 116.543 0.959 RESID 156 (D): HA 5.154 5.154 4.554 0.600 RESID 156 (D): C 176.756 176.756 177.617 -0.861 RESID 156 (D): CA 54.742 54.742 54.936 -0.194 RESID 156 (D): CB 42.326 42.326 39.627 2.699 RESID 156 (D): H 8.493 8.493 8.397 0.096 RESID 157 (T): N 111.372 111.372 112.945 -1.573 RESID 157 (T): HA 3.738 3.738 3.953 -0.215 RESID 157 (T): C 176.023 176.023 175.884 0.139 RESID 157 (T): CA 66.673 66.673 65.448 1.225 RESID 157 (T): CB 67.967 67.967 68.563 -0.596 RESID 157 (T): H 7.428 7.428 7.600 -0.172 RESID 158 (A): N 123.853 123.853 122.810 1.043 RESID 158 (A): HA 4.133 4.133 4.197 -0.064 RESID 158 (A): C 179.987 179.987 179.255 0.732 RESID 158 (A): CA 55.545 55.545 54.343 1.202 RESID 158 (A): CB 17.458 17.458 18.174 -0.716 RESID 158 (A): H 8.663 8.663 8.401 0.262 RESID 159 (L): N 121.199 121.199 118.711 2.488 RESID 159 (L): HA 4.229 4.229 4.360 -0.131 RESID 159 (L): C 178.342 178.342 177.912 0.430 RESID 159 (L): CA 57.329 57.329 57.128 0.201 RESID 159 (L): CB 41.956 41.956 41.920 0.036 RESID 159 (L): H 7.444 7.444 7.790 -0.346 RESID 160 (L): N 119.836 119.836 120.320 -0.484 RESID 160 (L): HA 3.963 3.963 4.185 -0.222 RESID 160 (L): C 178.168 178.168 178.691 -0.523 RESID 160 (L): CA 58.475 58.475 57.461 1.014 RESID 160 (L): CB 40.915 40.915 42.369 -1.454 RESID 160 (L): H 8.430 8.430 7.547 0.883 RESID 161 (L): N 120.046 120.046 119.648 0.398 RESID 161 (L): HA 4.000 4.000 3.933 0.067 RESID 161 (L): C 178.848 178.848 178.940 -0.092 RESID 161 (L): CA 58.524 58.524 58.020 0.504 RESID 161 (L): CB 42.005 42.005 40.427 1.578 RESID 161 (L): H 8.127 8.127 8.152 -0.025 RESID 162 (D): N 119.057 119.057 118.550 0.507 RESID 162 (D): HA 4.267 4.267 4.164 0.103 RESID 162 (D): C 179.299 179.299 178.326 0.973 RESID 162 (D): CA 57.699 57.699 57.606 0.093 RESID 162 (D): CB 40.564 40.564 40.822 -0.258 RESID 162 (D): H 7.872 7.872 7.804 0.068 RESID 163 (N): N 122.268 122.268 117.841 4.427 RESID 163 (N): HA 4.423 4.423 4.343 0.080 RESID 163 (N): C 177.256 177.256 177.258 -0.002 RESID 163 (N): CA 54.502 54.502 55.629 -1.127 RESID 163 (N): CB 36.821 36.821 38.470 -1.649 RESID 163 (N): H 8.711 8.711 7.610 1.101 RESID 164 (M): N 122.448 122.448 119.121 3.327 RESID 164 (M): HA 3.583 3.583 4.085 -0.502 RESID 164 (M): C 178.272 178.272 178.032 0.240 RESID 164 (M): CA 59.617 59.617 57.706 1.911 RESID 164 (M): CB 34.481 34.481 32.382 2.099 RESID 164 (M): H 8.704 8.704 7.866 0.838 RESID 165 (K): N 117.243 117.243 119.509 -2.266 RESID 165 (K): HA 3.869 3.869 3.965 -0.096 RESID 165 (K): C 180.050 180.050 179.308 0.742 RESID 165 (K): CA 60.517 60.517 59.017 1.500 RESID 165 (K): CB 31.836 31.836 31.762 0.074 RESID 165 (K): H 7.767 7.767 8.015 -0.248 RESID 166 (K): N 120.486 120.486 118.737 1.749 RESID 166 (K): HA 3.853 3.853 4.107 -0.254 RESID 166 (K): C 179.232 179.232 178.129 1.103 RESID 166 (K): CA 60.171 60.171 58.096 2.075 RESID 166 (K): CB 32.783 32.783 32.030 0.753 RESID 166 (K): H 7.914 7.914 7.606 0.308 RESID 167 (A): N 122.426 122.426 119.541 2.885 RESID 167 (A): HA 3.625 3.625 3.797 -0.172 RESID 167 (A): C 177.616 177.616 178.767 -1.151 RESID 167 (A): CA 54.246 54.246 53.903 0.343 RESID 167 (A): CB 18.261 18.261 17.930 0.331 RESID 167 (A): H 7.801 7.801 7.625 0.176 RESID 168 (L): N 113.735 113.735 116.295 -2.560 RESID 168 (L): HA 3.747 3.747 4.160 -0.413 RESID 168 (L): C 177.322 177.322 176.671 0.651 RESID 168 (L): CA 55.892 55.892 56.064 -0.172 RESID 168 (L): CB 42.159 42.159 43.132 -0.973 RESID 168 (L): H 7.010 7.010 7.403 -0.393 RESID 169 (K): N 123.034 123.034 119.408 3.626 RESID 169 (K): HA 4.331 4.331 4.484 -0.153 RESID 169 (K): C 174.307 174.307 174.988 -0.681 RESID 169 (K): CA 55.382 55.382 54.407 0.975 RESID 169 (K): CB 29.718 29.718 32.613 -2.895 RESID 169 (K): H 7.202 7.202 7.441 -0.239 RESID 170 (L): N 120.490 120.490 122.290 -1.800 RESID 170 (L): HA 3.980 3.980 4.346 -0.366 RESID 170 (L): C 178.427 178.427 177.035 1.392 RESID 170 (L): CA 54.884 54.884 53.943 0.941 RESID 170 (L): CB 40.903 40.903 41.822 -0.919 RESID 170 (L): H 7.334 7.334 8.337 -1.003 RESID 171 (L): N 120.084 120.084 121.479 -1.395 RESID 171 (L): HA 4.040 4.040 4.842 -0.802 RESID 171 (L): C 178.231 178.231 176.335 1.896 RESID 171 (L): CA 55.750 55.750 53.057 2.693 RESID 171 (L): CB 41.734 41.734 42.361 -0.627 RESID 171 (L): H 8.614 8.614 8.630 -0.016 RESID 172 (K): N 121.059 121.059 121.924 -0.865 RESID 172 (K): HA 4.333 4.333 4.592 -0.259 RESID 172 (K): C 174.388 174.388 175.408 -1.020 RESID 172 (K): CA 55.903 55.903 56.130 -0.227 RESID 172 (K): CB 32.681 32.681 32.098 0.583 RESID 172 (K): H 8.468 8.468 8.458 0.010 RESID 173 (T): N 116.267 116.267 121.889 -5.622 RESID 173 (T): HA 4.261 4.261 4.499 -0.238 RESID 173 (T): C 174.267 174.267 174.321 -0.054 RESID 173 (T): CA 61.867 61.867 62.052 -0.185 RESID 173 (T): CB 69.848 69.848 70.387 -0.539 RESID 173 (T): H 8.095 8.095 8.211 -0.116 RESID 174 (E): N 123.648 123.648 124.592 -0.944 RESID 174 (E): HA 4.288 4.288 4.292 -0.004 RESID 174 (E): C 175.178 175.178 176.092 -0.914 RESID 174 (E): CA 56.205 56.205 57.193 -0.988 RESID 174 (E): CB 30.353 30.353 30.289 0.064 RESID 174 (E): H 8.293 8.293 8.626 -0.333 N HA C CA CB H RESID 53 (I): ----- ----- ----- ----- -0.102 ----- RESID 58 (Y): ----- 0.200 -1.804 -3.761 0.729 ----- RESID 59 (E): -0.840 ----- ----- 1.321 -0.117 0.405 RESID 60 (A): -0.650 ----- ----- -0.035 0.321 0.267 RESID 61 (A): 1.368 -0.189 ----- 0.429 0.983 0.057 RESID 62 (L): -0.535 -0.366 -7.426 -0.051 0.152 0.558 RESID 63 (Y): -1.958 -0.136 1.491 -0.175 -0.527 -0.273 RESID 64 (K): 0.795 -0.431 -2.451 1.210 0.377 0.237 RESID 65 (S): 3.422 -0.096 0.120 -0.385 1.256 -0.027 RESID 66 (K): -4.422 0.055 1.470 1.411 0.511 0.376 RESID 67 (T): -4.280 -0.195 0.279 0.133 0.290 0.334 RESID 68 (S): 0.156 -0.193 0.510 0.848 1.286 0.494 RESID 69 (N): -8.301 -0.299 -0.448 -0.142 0.859 0.353 RESID 70 (K): -0.513 -0.205 ----- -0.194 -0.428 -0.566 RESID 71 (P): ----- 0.097 -3.832 -0.591 -0.089 ----- RESID 72 (L): 6.774 0.605 -0.838 -0.828 1.268 0.669 RESID 73 (M): 5.870 ----- -3.218 -0.682 1.825 0.529 RESID 74 (I): -2.435 0.524 0.457 -1.048 1.788 -0.082 RESID 75 (I): -1.448 -0.893 0.550 0.328 0.650 0.051 RESID 76 (H): 4.340 ----- ----- 2.832 -2.792 0.841 RESID 77 (H): ----- 0.013 -2.152 0.242 2.894 ----- RESID 78 (L): -4.337 -0.144 -0.585 -0.017 3.087 -1.283 RESID 79 (D): 0.326 -0.095 1.138 1.046 -0.467 -0.053 RESID 80 (E): -3.293 -0.116 -0.691 0.706 -1.427 0.322 RESID 81 (C): 6.005 0.078 2.346 0.789 1.928 -0.328 RESID 82 (P): ----- 0.049 ----- 1.202 0.092 ----- RESID 83 (H): 1.879 0.268 1.802 2.223 -0.819 0.403 RESID 84 (S): 10.781 0.155 -0.381 2.439 2.871 2.652 RESID 85 (Q): -1.951 -0.364 0.362 -0.180 -0.608 0.059 RESID 86 (A): -0.835 0.003 1.168 0.021 0.229 -0.650 RESID 87 (L): -0.552 0.003 ----- 0.395 0.048 0.330 RESID 88 (K): 1.319 ----- ----- ----- ----- -0.385 RESID 89 (K): -3.628 -0.328 0.091 -0.145 0.060 -0.798 RESID 90 (V): -6.120 0.122 0.623 -0.905 0.729 -0.814 RESID 91 (F): 2.816 -0.492 0.172 1.233 4.257 1.045 RESID 92 (A): -1.622 0.091 1.897 -0.258 0.148 0.987 RESID 93 (E): -5.730 -0.022 -1.348 -2.048 0.098 -0.650 RESID 94 (N): 1.588 -0.352 -1.078 1.626 -0.176 -0.858 RESID 95 (K): 5.039 -0.214 1.675 -0.281 -0.298 0.113 RESID 96 (E): 0.861 -0.188 1.065 1.284 -0.017 -0.162 RESID 97 (I): 3.113 -0.279 -0.232 1.073 0.022 0.604 RESID 98 (Q): -2.924 -0.732 0.009 -0.182 0.530 0.337 RESID 99 (K): -4.647 -0.114 1.093 -0.584 0.152 -0.118 RESID 100 (L): 6.176 -0.117 0.001 -0.131 0.230 0.343 RESID 101 (A): -2.548 -0.541 -1.962 0.495 -1.393 0.864 RESID 102 (E): -3.892 0.075 0.860 -0.108 0.653 -1.416 RESID 103 (Q): -0.589 -0.050 -1.433 -0.335 -1.091 0.635 RESID 104 (F): 0.631 -0.139 1.893 0.744 -0.973 0.487 RESID 105 (V): -0.162 -0.291 -0.506 1.280 -0.482 0.253 RESID 106 (L): 3.160 0.296 ----- 1.099 2.168 -0.010 RESID 107 (L): -0.348 ----- ----- ----- ----- 0.274 RESID 108 (N): 2.022 ----- ----- -1.339 3.328 1.370 RESID 109 (L): -4.776 ----- ----- ----- ----- 0.766 RESID 110 (V): ----- 0.786 ----- -2.948 ----- ----- RESID 111 (Y): -5.061 -0.064 2.079 0.102 -2.724 -0.088 RESID 114 (T): ----- -0.229 ----- -0.173 -2.100 ----- RESID 115 (D): -2.480 ----- 0.686 -1.485 ----- -0.789 RESID 116 (K): 7.557 -0.380 1.175 -0.231 -0.821 0.184 RESID 117 (H): -0.171 -0.086 -0.268 -0.537 -2.167 0.543 RESID 118 (L): -3.285 -0.048 -0.001 -1.547 -1.668 -0.135 RESID 119 (S): -2.018 -0.389 1.443 1.308 -1.569 -0.125 RESID 120 (P): ----- -0.253 1.306 2.152 -0.059 ----- RESID 121 (D): -1.080 0.359 -1.680 -1.433 0.582 0.687 RESID 122 (G): 0.034 ----- -1.066 -1.423 ----- -0.423 RESID 123 (Q): 1.009 -0.535 -1.143 -0.555 -2.901 0.084 RESID 124 (Y): -1.719 0.001 -1.318 -2.712 -2.106 -1.489 RESID 125 (V): -13.534 0.869 -1.494 -4.261 3.194 0.574 RESID 127 (R): ----- 0.748 ----- -0.011 ----- ----- RESID 128 (I): 2.782 0.503 ----- 1.216 -0.634 0.678 RESID 129 (M): -2.363 ----- 0.089 -2.356 -0.757 -0.380 RESID 130 (F): 2.498 0.566 0.556 0.460 0.351 0.922 RESID 131 (V): 2.589 -0.056 -0.056 0.626 -1.210 1.495 RESID 132 (D): 2.004 0.043 -0.682 1.471 2.303 0.254 RESID 133 (P): ----- 0.249 -1.105 1.172 0.168 ----- RESID 134 (S): -3.113 -0.260 0.265 0.781 1.298 -0.243 RESID 135 (L): 0.733 -0.315 -0.345 0.519 -2.547 1.432 RESID 136 (T): 4.141 -0.382 1.006 0.962 -0.752 -0.603 RESID 137 (V): 8.147 -0.367 1.807 2.846 -0.866 0.753 RESID 138 (R): 4.909 0.241 1.413 -3.618 -5.247 0.721 RESID 139 (A): 2.867 -0.180 -5.605 1.078 0.264 -0.440 RESID 140 (D): -7.294 -0.359 -0.314 0.543 -3.378 1.381 RESID 141 (I): 2.278 0.202 -0.427 0.607 -2.241 -0.218 RESID 142 (T): -3.521 0.210 2.434 -1.889 0.513 -0.272 RESID 143 (G): -1.599 ----- 0.021 -1.032 ----- 0.246 RESID 144 (R): -3.682 0.245 1.434 -2.185 1.828 -0.638 RESID 145 (Y): 3.477 -0.179 2.482 0.424 -1.644 0.670 RESID 146 (S): -0.057 -0.203 -0.759 0.199 -0.639 -0.151 RESID 147 (N): -2.482 -0.012 -1.501 -1.361 -0.654 0.009 RESID 148 (R): 4.052 0.142 -0.295 -1.120 1.903 -1.069 RESID 149 (L): 3.828 -0.457 -1.254 0.160 1.647 1.665 RESID 150 (Y): -4.079 0.325 0.569 -2.075 -1.966 0.430 RESID 151 (A): -7.264 0.473 3.044 -0.360 0.576 -0.158 RESID 152 (Y): -7.740 0.090 0.572 -1.220 1.391 -2.738 RESID 153 (E): 2.846 0.310 1.337 0.815 -2.209 1.558 RESID 154 (P): ----- -0.234 -0.622 1.427 -0.546 ----- RESID 155 (A): -7.646 0.180 0.286 -1.414 -0.294 -0.304 RESID 156 (D): 0.959 0.600 -0.861 -0.194 2.699 0.096 RESID 157 (T): -1.573 -0.215 0.139 1.225 -0.596 -0.172 RESID 158 (A): 1.043 -0.064 0.732 1.202 -0.716 0.262 RESID 159 (L): 2.488 -0.131 0.430 0.201 0.036 -0.346 RESID 160 (L): -0.484 -0.222 -0.523 1.014 -1.454 0.883 RESID 161 (L): 0.398 0.067 -0.092 0.504 1.578 -0.025 RESID 162 (D): 0.507 0.103 0.973 0.093 -0.258 0.068 RESID 163 (N): 4.427 0.080 -0.002 -1.127 -1.649 1.101 RESID 164 (M): 3.327 -0.502 0.240 1.911 2.099 0.838 RESID 165 (K): -2.266 -0.096 0.742 1.500 0.074 -0.248 RESID 166 (K): 1.749 -0.254 1.103 2.075 0.753 0.308 RESID 167 (A): 2.885 -0.172 -1.151 0.343 0.331 0.176 RESID 168 (L): -2.560 -0.413 0.651 -0.172 -0.973 -0.393 RESID 169 (K): 3.626 -0.153 -0.681 0.975 -2.895 -0.239 RESID 170 (L): -1.800 -0.366 1.392 0.941 -0.919 -1.003 RESID 171 (L): -1.395 -0.802 1.896 2.693 -0.627 -0.016 RESID 172 (K): -0.865 -0.259 -1.020 -0.227 0.583 0.010 RESID 173 (T): -5.622 -0.238 -0.054 -0.185 -0.539 -0.116 RESID 174 (E): -0.944 -0.004 -0.914 -0.988 0.064 -0.333 DATA CS_STAT_INFO N RMS: 3.891 ppm Count: 105 Average Difference: 0.267 +/- 3.901 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 107 Average Difference: 0.071 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 1.564 ppm Count: 98 Average Difference: 0.023 +/- 1.572 ppm DATA CS_STAT_INFO CA RMS: 1.336 ppm Count: 112 Average Difference: -0.054 +/- 1.341 ppm DATA CS_STAT_INFO CB RMS: 1.558 ppm Count: 108 Average Difference: 0.052 +/- 1.565 ppm DATA CS_STAT_INFO HN RMS: 0.751 ppm Count: 105 Average Difference: -0.115 +/- 0.746 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 52 (L): N 120.529 120.529 122.144 -1.615 RESID 52 (L): HA 4.317 4.317 4.161 0.156 RESID 52 (L): CA 53.456 53.456 54.745 -1.289 RESID 52 (L): CB 42.494 42.494 41.446 1.048 RESID 52 (L): H 7.103 7.103 7.938 -0.835 RESID 53 (I): CB 36.458 36.458 37.227 -0.769 RESID 58 (Y): HA 4.359 4.359 4.094 0.265 RESID 58 (Y): C 176.387 176.387 177.444 -1.057 RESID 58 (Y): CA 59.597 59.597 62.920 -3.323 RESID 58 (Y): CB 38.572 38.572 38.153 0.419 RESID 59 (E): N 117.335 117.335 118.172 -0.837 RESID 59 (E): CA 60.871 60.871 59.703 1.168 RESID 59 (E): CB 28.494 28.494 28.713 -0.219 RESID 59 (E): H 9.191 9.191 8.504 0.687 RESID 60 (A): N 120.861 120.861 121.377 -0.516 RESID 60 (A): CA 54.555 54.555 54.620 -0.065 RESID 60 (A): CB 18.528 18.528 18.244 0.284 RESID 60 (A): H 7.688 7.688 7.570 0.118 RESID 61 (A): N 123.402 123.402 122.596 0.806 RESID 61 (A): HA 3.900 3.900 4.055 -0.155 RESID 61 (A): CA 55.346 55.346 54.881 0.465 RESID 61 (A): CB 19.104 19.104 18.386 0.718 RESID 61 (A): H 8.225 8.225 7.534 0.691 RESID 62 (L): N 118.742 118.742 118.793 -0.051 RESID 62 (L): HA 3.700 3.700 3.998 -0.298 RESID 62 (L): C 171.911 171.911 178.888 -6.977 RESID 62 (L): CA 57.654 57.654 57.847 -0.193 RESID 62 (L): CB 41.905 41.905 41.521 0.384 RESID 62 (L): H 8.336 8.336 8.462 -0.126 RESID 63 (Y): N 117.594 117.594 120.151 -2.557 RESID 63 (Y): HA 4.007 4.007 4.030 -0.023 RESID 63 (Y): C 179.075 179.075 177.438 1.637 RESID 63 (Y): CA 61.769 61.769 62.506 -0.737 RESID 63 (Y): CB 38.071 38.071 38.339 -0.268 RESID 63 (Y): H 7.279 7.279 7.794 -0.515 RESID 64 (K): N 121.077 121.077 118.122 2.955 RESID 64 (K): HA 3.663 3.663 3.987 -0.324 RESID 64 (K): C 176.394 176.394 179.297 -2.903 RESID 64 (K): CA 59.230 59.230 58.793 0.437 RESID 64 (K): CB 32.573 32.573 31.595 0.978 RESID 64 (K): H 8.472 8.472 8.085 0.387 RESID 65 (S): N 117.933 117.933 116.420 1.513 RESID 65 (S): HA 4.160 4.160 4.205 -0.045 RESID 65 (S): C 176.518 176.518 176.392 0.126 RESID 65 (S): CA 61.706 61.706 62.327 -0.621 RESID 65 (S): CB 64.022 64.022 62.962 1.060 RESID 65 (S): H 8.500 8.500 8.234 0.266 RESID 66 (K): N 117.248 117.248 120.295 -3.047 RESID 66 (K): HA 4.301 4.301 4.266 0.035 RESID 66 (K): C 179.721 179.721 178.441 1.280 RESID 66 (K): CA 59.165 59.165 58.466 0.699 RESID 66 (K): CB 32.372 32.372 31.492 0.880 RESID 66 (K): H 8.020 8.020 8.240 -0.220 RESID 67 (T): N 109.772 109.772 115.439 -5.667 RESID 67 (T): HA 3.883 3.883 4.112 -0.229 RESID 67 (T): C 176.237 176.237 175.974 0.263 RESID 67 (T): CA 64.813 64.813 64.658 0.155 RESID 67 (T): CB 69.445 69.445 68.794 0.651 RESID 67 (T): H 7.844 7.844 7.295 0.549 RESID 68 (S): N 115.610 115.610 114.648 0.962 RESID 68 (S): HA 4.369 4.369 4.481 -0.113 RESID 68 (S): C 174.628 174.628 174.177 0.451 RESID 68 (S): CA 59.242 59.242 59.373 -0.131 RESID 68 (S): CB 65.166 65.166 63.488 1.678 RESID 68 (S): H 8.047 8.047 7.741 0.306 RESID 69 (N): N 110.215 110.215 116.112 -5.897 RESID 69 (N): HA 4.181 4.181 4.407 -0.226 RESID 69 (N): C 173.253 173.253 174.286 -1.033 RESID 69 (N): CA 54.302 54.302 54.601 -0.299 RESID 69 (N): CB 38.506 38.506 36.838 1.668 RESID 69 (N): H 8.061 8.061 7.842 0.219 RESID 70 (K): N 117.312 117.312 120.261 -2.949 RESID 70 (K): HA 4.676 4.676 4.693 -0.017 RESID 70 (K): CA 53.385 53.385 53.322 0.063 RESID 70 (K): CB 34.049 34.049 33.248 0.801 RESID 70 (K): H 7.589 7.589 7.456 0.133 RESID 71 (P): HA 4.371 4.371 4.377 -0.006 RESID 71 (P): C 172.189 172.189 176.077 -3.888 RESID 71 (P): CA 62.356 62.356 63.048 -0.692 RESID 71 (P): CB 31.785 31.785 31.843 -0.058 RESID 72 (L): N 122.894 122.894 120.090 2.804 RESID 72 (L): HA 5.392 5.392 4.801 0.591 RESID 72 (L): C 174.422 174.422 175.113 -0.691 RESID 72 (L): CA 52.656 52.656 52.991 -0.335 RESID 72 (L): CB 45.220 45.220 44.486 0.734 RESID 72 (L): H 8.936 8.936 7.894 1.042 RESID 73 (M): N 128.922 128.922 119.960 8.962 RESID 73 (M): C 172.488 172.488 176.387 -3.899 RESID 73 (M): CA 54.806 54.806 54.743 0.063 RESID 73 (M): CB 35.127 35.127 33.716 1.411 RESID 73 (M): H 8.965 8.965 8.110 0.855 RESID 74 (I): N 124.016 124.016 120.306 3.710 RESID 74 (I): HA 4.819 4.819 4.546 0.273 RESID 74 (I): C 175.018 175.018 174.361 0.657 RESID 74 (I): CA 59.688 59.688 60.758 -1.070 RESID 74 (I): CB 40.407 40.407 37.739 2.668 RESID 74 (I): H 8.727 8.727 9.066 -0.339 RESID 75 (I): N 126.837 126.837 128.517 -1.680 RESID 75 (I): HA 4.038 4.038 4.696 -0.658 RESID 75 (I): C 175.282 175.282 174.734 0.548 RESID 75 (I): CA 60.408 60.408 60.097 0.311 RESID 75 (I): CB 40.028 40.028 38.733 1.295 RESID 75 (I): H 8.587 8.587 8.440 0.147 RESID 76 (H): N 128.633 128.633 128.633 0.000 RESID 76 (H): CA 56.453 56.453 54.002 2.451 RESID 76 (H): CB 29.368 29.368 33.383 -4.015 RESID 76 (H): H 9.145 9.145 8.062 1.083 RESID 77 (H): HA 4.822 4.822 4.787 0.035 RESID 77 (H): C 170.942 170.942 172.458 -1.516 RESID 77 (H): CA 54.441 54.441 55.192 -0.751 RESID 77 (H): CB 34.768 34.768 33.651 1.117 RESID 78 (L): N 114.526 114.526 122.107 -7.581 RESID 78 (L): HA 4.540 4.540 4.363 0.177 RESID 78 (L): C 177.855 177.855 176.967 0.888 RESID 78 (L): CA 54.020 54.020 53.543 0.477 RESID 78 (L): CB 46.643 46.643 44.683 1.960 RESID 78 (L): H 7.077 7.077 7.780 -0.703 RESID 79 (D): N 123.675 123.675 121.220 2.455 RESID 79 (D): HA 4.452 4.452 4.129 0.323 RESID 79 (D): C 177.872 177.872 176.459 1.413 RESID 79 (D): CA 57.458 57.458 56.077 1.381 RESID 79 (D): CB 40.739 40.739 40.960 -0.221 RESID 79 (D): H 8.783 8.783 8.535 0.248 RESID 80 (E): N 115.578 115.578 117.608 -2.030 RESID 80 (E): HA 4.156 4.156 4.052 0.104 RESID 80 (E): C 175.108 175.108 176.654 -1.546 RESID 80 (E): CA 56.661 56.661 57.282 -0.621 RESID 80 (E): CB 28.604 28.604 29.756 -1.152 RESID 80 (E): H 9.146 9.146 8.262 0.884 RESID 81 (C): N 125.642 125.642 119.179 6.463 RESID 81 (C): HA 4.814 4.814 4.715 0.099 RESID 81 (C): C 175.453 175.453 172.674 2.779 RESID 81 (C): CA 56.298 56.298 56.106 0.192 RESID 81 (C): CB 30.378 30.378 27.408 2.970 RESID 81 (C): H 7.146 7.146 7.297 -0.151 RESID 82 (P): HA 4.311 4.311 4.303 0.008 RESID 82 (P): CA 64.536 64.536 63.705 0.831 RESID 82 (P): CB 32.069 32.069 31.378 0.691 RESID 83 (H): N 124.416 124.416 122.063 2.353 RESID 83 (H): HA 4.511 4.511 4.428 0.083 RESID 83 (H): C 178.820 178.820 177.140 1.680 RESID 83 (H): CA 59.042 59.042 57.199 1.843 RESID 83 (H): CB 28.921 28.921 30.426 -1.505 RESID 83 (H): H 8.936 8.936 8.798 0.138 RESID 84 (S): N 129.973 129.973 118.510 11.463 RESID 84 (S): HA 4.152 4.152 3.640 0.512 RESID 84 (S): C 175.397 175.397 175.651 -0.254 RESID 84 (S): CA 63.873 63.873 61.758 2.115 RESID 84 (S): CB 65.516 65.516 62.640 2.876 RESID 84 (S): H 11.408 11.408 8.819 2.589 RESID 85 (Q): N 118.214 118.214 119.967 -1.753 RESID 85 (Q): HA 3.701 3.701 3.980 -0.279 RESID 85 (Q): C 178.213 178.213 177.717 0.496 RESID 85 (Q): CA 58.201 58.201 58.432 -0.231 RESID 85 (Q): CB 27.294 27.294 27.957 -0.663 RESID 85 (Q): H 8.192 8.192 8.122 0.070 RESID 86 (A): N 121.790 121.790 122.301 -0.511 RESID 86 (A): HA 4.099 4.099 4.110 -0.011 RESID 86 (A): C 180.512 180.512 179.599 0.913 RESID 86 (A): CA 54.742 54.742 54.631 0.111 RESID 86 (A): CB 18.559 18.559 18.301 0.258 RESID 86 (A): H 7.748 7.748 7.998 -0.250 RESID 87 (L): N 118.528 118.528 119.644 -1.116 RESID 87 (L): HA 4.076 4.076 4.319 -0.243 RESID 87 (L): CA 57.266 57.266 56.498 0.768 RESID 87 (L): CB 41.947 41.947 41.872 0.075 RESID 87 (L): H 7.918 7.918 7.534 0.384 RESID 88 (K): N 120.398 120.398 120.106 0.292 RESID 88 (K): H 7.932 7.932 8.363 -0.431 RESID 89 (K): N 115.219 115.219 119.308 -4.089 RESID 89 (K): HA 3.790 3.790 4.138 -0.348 RESID 89 (K): C 178.614 178.614 178.939 -0.325 RESID 89 (K): CA 59.308 59.308 59.135 0.173 RESID 89 (K): CB 32.530 32.530 32.126 0.404 RESID 89 (K): H 6.889 6.889 7.545 -0.656 RESID 90 (V): N 110.991 110.991 120.012 -9.021 RESID 90 (V): HA 4.049 4.049 3.641 0.408 RESID 90 (V): C 178.054 178.054 177.832 0.222 RESID 90 (V): CA 64.467 64.467 66.302 -1.835 RESID 90 (V): CB 31.625 31.625 31.605 0.020 RESID 90 (V): H 6.748 6.748 7.407 -0.659 RESID 91 (F): N 124.010 124.010 120.912 3.098 RESID 91 (F): HA 3.829 3.829 4.125 -0.296 RESID 91 (F): C 177.496 177.496 176.156 1.340 RESID 91 (F): CA 61.854 61.854 61.078 0.776 RESID 91 (F): CB 41.828 41.828 39.190 2.638 RESID 91 (F): H 8.722 8.722 8.163 0.559 RESID 92 (A): N 118.444 118.444 120.337 -1.893 RESID 92 (A): HA 4.185 4.185 3.941 0.244 RESID 92 (A): C 180.660 180.660 178.919 1.741 RESID 92 (A): CA 54.288 54.288 54.074 0.214 RESID 92 (A): CB 18.487 18.487 18.437 0.050 RESID 92 (A): H 8.695 8.695 7.800 0.895 RESID 93 (E): N 112.263 112.263 117.004 -4.741 RESID 93 (E): HA 4.156 4.156 4.133 0.023 RESID 93 (E): C 175.641 175.641 176.665 -1.024 RESID 93 (E): CA 55.883 55.883 58.147 -2.264 RESID 93 (E): CB 30.495 30.495 30.533 -0.038 RESID 93 (E): H 7.108 7.108 8.050 -0.942 RESID 94 (N): N 120.422 120.422 117.316 3.106 RESID 94 (N): HA 4.590 4.590 4.866 -0.276 RESID 94 (N): C 174.151 174.151 175.375 -1.224 RESID 94 (N): CA 54.056 54.056 51.254 2.803 RESID 94 (N): CB 38.723 38.723 38.287 0.436 RESID 94 (N): H 7.269 7.269 8.237 -0.968 RESID 95 (K): N 127.497 127.497 125.322 2.175 RESID 95 (K): HA 3.770 3.770 3.844 -0.074 RESID 95 (K): C 178.959 178.959 177.723 1.236 RESID 95 (K): CA 59.337 59.337 58.990 0.347 RESID 95 (K): CB 32.170 32.170 32.097 0.073 RESID 95 (K): H 8.672 8.672 8.378 0.294 RESID 96 (E): N 119.409 119.409 119.588 -0.179 RESID 96 (E): HA 3.984 3.984 4.064 -0.080 RESID 96 (E): C 179.574 179.574 178.980 0.594 RESID 96 (E): CA 59.955 59.955 58.846 1.109 RESID 96 (E): CB 29.246 29.246 29.634 -0.388 RESID 96 (E): H 7.988 7.988 7.799 0.189 RESID 97 (I): N 122.621 122.621 120.005 2.616 RESID 97 (I): HA 3.224 3.224 3.852 -0.628 RESID 97 (I): C 177.158 177.158 177.276 -0.118 RESID 97 (I): CA 65.787 65.787 64.197 1.590 RESID 97 (I): CB 37.710 37.710 38.078 -0.367 RESID 97 (I): H 8.484 8.484 8.046 0.438 RESID 98 (Q): N 115.619 115.619 120.634 -5.015 RESID 98 (Q): HA 3.481 3.481 2.880 0.601 RESID 98 (Q): C 178.097 178.097 177.754 0.343 RESID 98 (Q): CA 58.601 58.601 59.325 -0.724 RESID 98 (Q): CB 28.834 28.834 28.110 0.724 RESID 98 (Q): H 8.046 8.046 7.700 0.346 RESID 99 (K): N 116.464 116.464 117.693 -1.229 RESID 99 (K): HA 4.125 4.125 3.975 0.150 RESID 99 (K): C 179.740 179.740 179.077 0.663 RESID 99 (K): CA 57.955 57.955 58.828 -0.873 RESID 99 (K): CB 32.054 32.054 31.907 0.147 RESID 99 (K): H 7.578 7.578 7.888 -0.310 RESID 100 (L): N 122.576 122.576 121.021 1.555 RESID 100 (L): HA 4.128 4.128 4.063 0.065 RESID 100 (L): C 178.481 178.481 178.096 0.385 RESID 100 (L): CA 57.044 57.044 57.329 -0.285 RESID 100 (L): CB 41.883 41.883 41.821 0.062 RESID 100 (L): H 7.916 7.916 7.305 0.611 RESID 101 (A): N 119.534 119.534 120.433 -0.899 RESID 101 (A): HA 3.810 3.810 2.412 1.398 RESID 101 (A): C 177.520 177.520 179.484 -1.964 RESID 101 (A): CA 54.772 54.772 54.241 0.531 RESID 101 (A): CB 17.737 17.737 18.420 -0.683 RESID 101 (A): H 8.511 8.511 8.190 0.321 RESID 102 (E): N 113.081 113.081 116.700 -3.619 RESID 102 (E): HA 4.113 4.113 3.979 0.134 RESID 102 (E): C 178.295 178.295 177.277 1.018 RESID 102 (E): CA 58.285 58.285 58.299 -0.014 RESID 102 (E): CB 29.952 29.952 28.906 1.046 RESID 102 (E): H 7.039 7.039 7.878 -0.839 RESID 103 (Q): N 116.244 116.244 116.140 0.104 RESID 103 (Q): HA 4.107 4.107 4.236 -0.129 RESID 103 (Q): C 173.173 173.173 176.105 -2.932 RESID 103 (Q): CA 56.094 56.094 57.453 -1.359 RESID 103 (Q): CB 28.703 28.703 30.126 -1.423 RESID 103 (Q): H 8.167 8.167 7.494 0.673 RESID 104 (F): N 116.822 116.822 114.917 1.905 RESID 104 (F): HA 4.645 4.645 4.886 -0.241 RESID 104 (F): C 177.346 177.346 174.900 2.446 RESID 104 (F): CA 57.254 57.254 55.047 2.207 RESID 104 (F): CB 40.897 40.897 39.979 0.918 RESID 104 (F): H 7.633 7.633 7.050 0.583 RESID 105 (V): N 120.799 120.799 120.463 0.336 RESID 105 (V): HA 3.867 3.867 4.232 -0.365 RESID 105 (V): C 174.191 174.191 175.116 -0.925 RESID 105 (V): CA 63.450 63.450 62.160 1.290 RESID 105 (V): CB 31.566 31.566 32.549 -0.983 RESID 105 (V): H 8.943 8.943 8.538 0.405 RESID 106 (L): N 129.105 129.105 127.825 1.280 RESID 106 (L): HA 4.850 4.850 4.784 0.066 RESID 106 (L): CA 53.854 53.854 54.085 -0.231 RESID 106 (L): CB 44.478 44.478 45.914 -1.436 RESID 106 (L): H 8.432 8.432 8.475 -0.043 RESID 107 (L): N 123.682 123.682 125.398 -1.716 RESID 107 (L): H 8.298 8.298 8.496 -0.198 RESID 108 (N): N 125.520 125.520 124.078 1.442 RESID 108 (N): CA 51.631 51.631 53.586 -1.955 RESID 108 (N): CB 41.484 41.484 38.039 3.445 RESID 108 (N): H 9.761 9.761 8.858 0.903 RESID 109 (L): N 122.070 122.070 123.374 -1.304 RESID 109 (L): H 8.563 8.563 8.052 0.511 RESID 110 (V): HA 5.100 5.100 4.395 0.705 RESID 110 (V): CA 59.157 59.157 63.774 -4.617 RESID 111 (Y): N 120.641 120.641 120.299 0.342 RESID 111 (Y): HA 4.569 4.569 4.384 0.185 RESID 111 (Y): C 175.393 175.393 176.174 -0.781 RESID 111 (Y): CA 57.736 57.736 60.494 -2.758 RESID 111 (Y): CB 39.426 39.426 38.225 1.201 RESID 111 (Y): H 8.255 8.255 8.426 -0.171 RESID 114 (T): HA 4.180 4.180 3.832 0.348 RESID 114 (T): CA 61.295 61.295 61.755 -0.460 RESID 114 (T): CB 68.683 68.683 69.496 -0.813 RESID 115 (D): N 121.026 121.026 124.237 -3.211 RESID 115 (D): C 177.959 177.959 176.861 1.098 RESID 115 (D): CA 53.276 53.276 54.413 -1.137 RESID 115 (D): H 7.746 7.746 8.290 -0.544 RESID 116 (K): N 129.056 129.056 124.866 4.190 RESID 116 (K): HA 3.828 3.828 4.051 -0.223 RESID 116 (K): C 179.118 179.118 177.284 1.834 RESID 116 (K): CA 57.957 57.957 57.883 0.074 RESID 116 (K): CB 31.273 31.273 32.749 -1.476 RESID 116 (K): H 8.873 8.873 8.490 0.383 RESID 117 (H): N 116.887 116.887 116.372 0.515 RESID 117 (H): HA 4.290 4.290 4.652 -0.362 RESID 117 (H): C 175.622 175.622 177.012 -1.390 RESID 117 (H): CA 57.865 57.865 57.625 0.240 RESID 117 (H): CB 27.704 27.704 30.157 -2.453 RESID 117 (H): H 8.707 8.707 8.149 0.558 RESID 118 (L): N 113.733 113.733 120.609 -6.876 RESID 118 (L): HA 4.290 4.290 4.202 0.088 RESID 118 (L): C 175.949 175.949 176.942 -0.993 RESID 118 (L): CA 53.982 53.982 56.532 -2.550 RESID 118 (L): CB 41.734 41.734 42.835 -1.101 RESID 118 (L): H 7.332 7.332 8.867 -1.535 RESID 119 (S): N 111.979 111.979 112.042 -0.063 RESID 119 (S): HA 4.632 4.632 4.823 -0.191 RESID 119 (S): C 173.830 173.830 173.067 0.763 RESID 119 (S): CA 55.581 55.581 54.930 0.651 RESID 119 (S): CB 62.367 62.367 63.754 -1.387 RESID 119 (S): H 7.268 7.268 7.511 -0.243 RESID 120 (P): HA 4.384 4.384 4.695 -0.311 RESID 120 (P): C 177.881 177.881 176.715 1.166 RESID 120 (P): CA 65.292 65.292 63.487 1.804 RESID 120 (P): CB 31.942 31.942 32.001 -0.059 RESID 121 (D): N 117.614 117.614 118.359 -0.745 RESID 121 (D): HA 4.960 4.960 4.696 0.264 RESID 121 (D): C 174.734 174.734 176.888 -2.154 RESID 121 (D): CA 51.999 51.999 53.783 -1.784 RESID 121 (D): CB 40.327 40.327 40.916 -0.589 RESID 121 (D): H 8.882 8.882 8.092 0.790 RESID 122 (G): N 106.815 106.815 108.424 -1.609 RESID 122 (G): C 173.401 173.401 174.748 -1.347 RESID 122 (G): CA 43.814 43.814 44.783 -0.969 RESID 122 (G): H 6.973 6.973 7.414 -0.441 RESID 123 (Q): N 118.319 118.319 119.019 -0.700 RESID 123 (Q): HA 3.984 3.984 4.007 -0.023 RESID 123 (Q): C 174.141 174.141 176.841 -2.700 RESID 123 (Q): CA 54.717 54.717 57.244 -2.527 RESID 123 (Q): CB 27.267 27.267 28.599 -1.332 RESID 123 (Q): H 8.224 8.224 8.272 -0.048 RESID 124 (Y): N 117.220 117.220 117.827 -0.607 RESID 124 (Y): HA 4.596 4.596 4.372 0.224 RESID 124 (Y): C 173.402 173.402 176.879 -3.477 RESID 124 (Y): CA 54.672 54.672 58.513 -3.841 RESID 124 (Y): CB 38.970 38.970 39.168 -0.198 RESID 124 (Y): H 5.954 5.954 7.999 -2.045 RESID 125 (V): N 109.249 109.249 116.808 -7.559 RESID 125 (V): HA 4.572 4.572 4.159 0.413 RESID 125 (V): C 173.254 173.254 175.456 -2.202 RESID 125 (V): CA 57.982 57.982 63.968 -5.986 RESID 125 (V): CB 35.376 35.376 30.678 4.698 RESID 125 (V): H 8.303 8.303 8.782 -0.479 RESID 127 (R): HA 5.178 5.178 4.498 0.680 RESID 127 (R): CA 55.689 55.689 55.150 0.539 RESID 128 (I): N 127.696 127.696 127.025 0.671 RESID 128 (I): HA 5.088 5.088 4.669 0.419 RESID 128 (I): CA 61.063 61.063 60.451 0.612 RESID 128 (I): CB 39.101 39.101 38.279 0.822 RESID 128 (I): H 9.099 9.099 8.386 0.713 RESID 129 (M): N 122.683 122.683 126.961 -4.278 RESID 129 (M): C 174.006 174.006 173.630 0.376 RESID 129 (M): CA 51.503 51.503 53.858 -2.355 RESID 129 (M): CB 34.764 34.764 37.606 -2.842 RESID 129 (M): H 8.496 8.496 8.142 0.354 RESID 130 (F): N 118.014 118.014 119.059 -1.045 RESID 130 (F): HA 5.589 5.589 5.543 0.046 RESID 130 (F): C 174.811 174.811 173.484 1.327 RESID 130 (F): CA 56.432 56.432 55.204 1.228 RESID 130 (F): CB 41.941 41.941 41.552 0.389 RESID 130 (F): H 8.573 8.573 8.400 0.173 RESID 131 (V): N 122.847 122.847 119.227 3.620 RESID 131 (V): HA 4.337 4.337 4.165 0.172 RESID 131 (V): C 174.303 174.303 173.408 0.895 RESID 131 (V): CA 61.405 61.405 60.715 0.690 RESID 131 (V): CB 34.679 34.679 35.718 -1.039 RESID 131 (V): H 9.855 9.855 8.748 1.107 RESID 132 (D): N 128.042 128.042 120.695 7.347 RESID 132 (D): HA 4.883 4.883 5.034 -0.151 RESID 132 (D): C 174.958 174.958 173.974 0.984 RESID 132 (D): CA 53.082 53.082 51.979 1.103 RESID 132 (D): CB 45.484 45.484 44.304 1.180 RESID 132 (D): H 8.399 8.399 8.312 0.087 RESID 133 (P): HA 4.566 4.566 4.359 0.207 RESID 133 (P): C 175.650 175.650 177.054 -1.404 RESID 133 (P): CA 65.207 65.207 65.125 0.082 RESID 133 (P): CB 31.858 31.858 32.206 -0.348 RESID 134 (S): N 111.171 111.171 112.055 -0.884 RESID 134 (S): HA 4.122 4.122 4.445 -0.323 RESID 134 (S): C 175.303 175.303 176.372 -1.069 RESID 134 (S): CA 60.237 60.237 60.508 -0.271 RESID 134 (S): CB 64.471 64.471 63.426 1.044 RESID 134 (S): H 8.154 8.154 8.228 -0.074 RESID 135 (L): N 118.112 118.112 120.926 -2.814 RESID 135 (L): HA 3.683 3.683 4.187 -0.504 RESID 135 (L): C 175.886 175.886 177.065 -1.179 RESID 135 (L): CA 56.548 56.548 56.257 0.291 RESID 135 (L): CB 36.922 36.922 42.334 -5.412 RESID 135 (L): H 9.194 9.194 9.124 0.070 RESID 136 (T): N 116.048 116.048 110.363 5.685 RESID 136 (T): HA 4.191 4.191 4.019 0.172 RESID 136 (T): C 173.771 173.771 173.606 0.165 RESID 136 (T): CA 62.123 62.123 63.331 -1.208 RESID 136 (T): CB 70.407 70.407 68.042 2.365 RESID 136 (T): H 7.022 7.022 7.683 -0.661 RESID 137 (V): N 129.098 129.098 123.729 5.369 RESID 137 (V): HA 3.874 3.874 4.141 -0.267 RESID 137 (V): C 177.079 177.079 175.025 2.054 RESID 137 (V): CA 64.163 64.163 62.266 1.897 RESID 137 (V): CB 31.858 31.858 31.967 -0.109 RESID 137 (V): H 9.039 9.039 8.235 0.804 RESID 138 (R): N 128.421 128.421 129.163 -0.742 RESID 138 (R): HA 4.724 4.724 4.712 0.012 RESID 138 (R): C 177.315 177.315 174.418 2.897 RESID 138 (R): CA 50.845 50.845 55.355 -4.510 RESID 138 (R): CB 25.210 25.210 31.494 -6.284 RESID 138 (R): H 9.355 9.355 8.920 0.435 RESID 139 (A): N 130.638 130.638 125.000 5.638 RESID 139 (A): HA 4.128 4.128 4.457 -0.329 RESID 139 (A): C 170.819 170.819 174.987 -4.168 RESID 139 (A): CA 53.517 53.517 52.308 1.209 RESID 139 (A): CB 18.047 18.047 21.008 -2.961 RESID 139 (A): H 8.340 8.340 8.535 -0.195 RESID 140 (D): N 113.599 113.599 122.225 -8.626 RESID 140 (D): HA 4.356 4.356 4.911 -0.555 RESID 140 (D): C 175.173 175.173 175.383 -0.210 RESID 140 (D): CA 54.097 54.097 54.090 0.007 RESID 140 (D): CB 39.219 39.219 41.135 -1.916 RESID 140 (D): H 9.653 9.653 8.618 1.035 RESID 141 (I): N 122.867 122.867 124.363 -1.496 RESID 141 (I): HA 4.332 4.332 4.290 0.042 RESID 141 (I): C 174.778 174.778 175.587 -0.809 RESID 141 (I): CA 62.464 62.464 60.727 1.737 RESID 141 (I): CB 36.210 36.210 37.925 -1.716 RESID 141 (I): H 7.541 7.541 8.519 -0.978 RESID 142 (T): N 117.525 117.525 121.710 -4.185 RESID 142 (T): HA 4.721 4.721 4.512 0.209 RESID 142 (T): C 175.898 175.898 174.254 1.644 RESID 142 (T): CA 59.199 59.199 61.766 -2.567 RESID 142 (T): CB 71.817 71.817 69.564 2.253 RESID 142 (T): H 7.816 7.816 8.320 -0.504 RESID 143 (G): N 109.853 109.853 112.295 -2.442 RESID 143 (G): C 174.389 174.389 172.842 1.547 RESID 143 (G): CA 44.291 44.291 44.902 -0.611 RESID 143 (G): H 8.891 8.891 8.296 0.595 RESID 144 (R): N 116.076 116.076 122.911 -6.835 RESID 144 (R): HA 4.006 4.006 4.198 -0.192 RESID 144 (R): C 176.521 176.521 175.080 1.441 RESID 144 (R): CA 55.989 55.989 56.014 -0.025 RESID 144 (R): CB 30.851 30.851 31.324 -0.473 RESID 144 (R): H 8.108 8.108 8.417 -0.309 RESID 145 (Y): N 123.010 123.010 118.858 4.152 RESID 145 (Y): HA 4.506 4.506 4.737 -0.231 RESID 145 (Y): C 178.395 178.395 175.427 2.968 RESID 145 (Y): CA 57.217 57.217 57.473 -0.256 RESID 145 (Y): CB 37.232 37.232 39.169 -1.937 RESID 145 (Y): H 8.825 8.825 8.275 0.550 RESID 146 (S): N 120.152 120.152 118.125 2.027 RESID 146 (S): HA 3.948 3.948 4.230 -0.282 RESID 146 (S): C 174.939 174.939 175.007 -0.068 RESID 146 (S): CA 60.850 60.850 60.900 -0.050 RESID 146 (S): CB 62.776 62.776 63.549 -0.773 RESID 146 (S): H 8.616 8.616 8.621 -0.005 RESID 147 (N): N 116.146 116.146 113.799 2.347 RESID 147 (N): HA 4.558 4.558 4.637 -0.079 RESID 147 (N): C 173.693 173.693 174.512 -0.819 RESID 147 (N): CA 53.209 53.209 53.835 -0.626 RESID 147 (N): CB 37.534 37.534 38.110 -0.576 RESID 147 (N): H 8.374 8.374 8.139 0.235 RESID 148 (R): N 121.673 121.673 120.528 1.145 RESID 148 (R): HA 4.226 4.226 4.529 -0.303 RESID 148 (R): C 176.358 176.358 174.566 1.792 RESID 148 (R): CA 55.251 55.251 55.689 -0.438 RESID 148 (R): CB 30.973 30.973 31.980 -1.007 RESID 148 (R): H 6.782 6.782 8.071 -1.289 RESID 149 (L): N 125.966 125.966 122.543 3.423 RESID 149 (L): HA 3.776 3.776 4.318 -0.542 RESID 149 (L): C 175.787 175.787 175.737 0.050 RESID 149 (L): CA 57.640 57.640 54.063 3.577 RESID 149 (L): CB 43.153 43.153 41.836 1.317 RESID 149 (L): H 9.976 9.976 8.382 1.594 RESID 150 (Y): N 115.137 115.137 118.928 -3.791 RESID 150 (Y): HA 4.947 4.947 4.625 0.322 RESID 150 (Y): C 174.449 174.449 174.463 -0.014 RESID 150 (Y): CA 55.986 55.986 57.111 -1.125 RESID 150 (Y): CB 38.660 38.660 38.956 -0.296 RESID 150 (Y): H 8.272 8.272 7.461 0.811 RESID 151 (A): N 121.349 121.349 127.558 -6.209 RESID 151 (A): HA 5.086 5.086 4.437 0.649 RESID 151 (A): C 177.541 177.541 174.924 2.617 RESID 151 (A): CA 51.614 51.614 51.126 0.488 RESID 151 (A): CB 21.262 21.262 21.256 0.006 RESID 151 (A): H 7.515 7.515 8.246 -0.731 RESID 152 (Y): N 115.287 115.287 115.064 0.223 RESID 152 (Y): HA 4.693 4.693 4.765 -0.072 RESID 152 (Y): C 173.749 173.749 174.858 -1.109 RESID 152 (Y): CA 58.142 58.142 56.417 1.724 RESID 152 (Y): CB 42.827 42.827 39.008 3.819 RESID 152 (Y): H 6.916 6.916 7.900 -0.984 RESID 153 (E): N 122.624 122.624 121.924 0.700 RESID 153 (E): HA 4.951 4.951 4.633 0.318 RESID 153 (E): C 175.895 175.895 176.121 -0.226 RESID 153 (E): CA 54.029 54.029 54.322 -0.293 RESID 153 (E): CB 29.513 29.513 29.444 0.069 RESID 153 (E): H 9.508 9.508 8.149 1.359 RESID 154 (P): HA 4.119 4.119 4.343 -0.224 RESID 154 (P): C 176.457 176.457 177.027 -0.570 RESID 154 (P): CA 66.240 66.240 64.847 1.393 RESID 154 (P): CB 31.682 31.682 31.622 0.060 RESID 155 (A): N 114.721 114.721 119.023 -4.302 RESID 155 (A): HA 4.372 4.372 4.207 0.165 RESID 155 (A): C 178.528 178.528 178.527 0.001 RESID 155 (A): CA 53.148 53.148 53.914 -0.766 RESID 155 (A): CB 18.782 18.782 18.730 0.052 RESID 155 (A): H 7.697 7.697 7.910 -0.213 RESID 156 (D): N 117.502 117.502 117.424 0.078 RESID 156 (D): HA 5.154 5.154 4.905 0.249 RESID 156 (D): C 176.756 176.756 176.753 0.003 RESID 156 (D): CA 54.742 54.742 53.362 1.380 RESID 156 (D): CB 42.326 42.326 40.664 1.662 RESID 156 (D): H 8.493 8.493 7.902 0.591 RESID 157 (T): N 111.372 111.372 115.156 -3.784 RESID 157 (T): HA 3.738 3.738 3.939 -0.201 RESID 157 (T): C 176.023 176.023 175.960 0.063 RESID 157 (T): CA 66.673 66.673 66.404 0.269 RESID 157 (T): CB 67.967 67.967 68.198 -0.231 RESID 157 (T): H 7.428 7.428 7.592 -0.164 RESID 158 (A): N 123.853 123.853 123.349 0.504 RESID 158 (A): HA 4.133 4.133 4.099 0.034 RESID 158 (A): C 179.987 179.987 179.082 0.905 RESID 158 (A): CA 55.545 55.545 54.885 0.660 RESID 158 (A): CB 17.458 17.458 18.284 -0.826 RESID 158 (A): H 8.663 8.663 8.443 0.220 RESID 159 (L): N 121.199 121.199 119.999 1.200 RESID 159 (L): HA 4.229 4.229 3.997 0.232 RESID 159 (L): C 178.342 178.342 178.921 -0.579 RESID 159 (L): CA 57.329 57.329 57.184 0.145 RESID 159 (L): CB 41.956 41.956 41.704 0.252 RESID 159 (L): H 7.444 7.444 7.704 -0.260 RESID 160 (L): N 119.836 119.836 120.732 -0.896 RESID 160 (L): HA 3.963 3.963 4.022 -0.059 RESID 160 (L): C 178.168 178.168 178.492 -0.324 RESID 160 (L): CA 58.475 58.475 58.147 0.328 RESID 160 (L): CB 40.915 40.915 41.427 -0.512 RESID 160 (L): H 8.430 8.430 8.627 -0.197 RESID 161 (L): N 120.046 120.046 119.543 0.503 RESID 161 (L): HA 4.000 4.000 3.969 0.032 RESID 161 (L): C 178.848 178.848 178.063 0.785 RESID 161 (L): CA 58.524 58.524 58.329 0.195 RESID 161 (L): CB 42.005 42.005 41.371 0.634 RESID 161 (L): H 8.127 8.127 7.810 0.317 RESID 162 (D): N 119.057 119.057 119.153 -0.096 RESID 162 (D): HA 4.267 4.267 4.179 0.088 RESID 162 (D): C 179.299 179.299 178.553 0.746 RESID 162 (D): CA 57.699 57.699 57.999 -0.300 RESID 162 (D): CB 40.564 40.564 40.719 -0.155 RESID 162 (D): H 7.872 7.872 8.677 -0.805 RESID 163 (N): N 122.268 122.268 117.459 4.809 RESID 163 (N): HA 4.423 4.423 4.462 -0.039 RESID 163 (N): C 177.256 177.256 178.100 -0.844 RESID 163 (N): CA 54.502 54.502 56.140 -1.638 RESID 163 (N): CB 36.821 36.821 38.733 -1.912 RESID 163 (N): H 8.711 8.711 8.370 0.341 RESID 164 (M): N 122.448 122.448 119.657 2.791 RESID 164 (M): HA 3.583 3.583 4.196 -0.613 RESID 164 (M): C 178.272 178.272 178.358 -0.086 RESID 164 (M): CA 59.617 59.617 59.241 0.376 RESID 164 (M): CB 34.481 34.481 33.185 1.296 RESID 164 (M): H 8.704 8.704 8.068 0.636 RESID 165 (K): N 117.243 117.243 120.168 -2.925 RESID 165 (K): HA 3.869 3.869 3.961 -0.092 RESID 165 (K): C 180.050 180.050 179.376 0.674 RESID 165 (K): CA 60.517 60.517 59.618 0.899 RESID 165 (K): CB 31.836 31.836 32.388 -0.552 RESID 165 (K): H 7.767 7.767 8.572 -0.805 RESID 166 (K): N 120.486 120.486 118.685 1.801 RESID 166 (K): HA 3.853 3.853 4.039 -0.186 RESID 166 (K): C 179.232 179.232 178.491 0.741 RESID 166 (K): CA 60.171 60.171 58.688 1.483 RESID 166 (K): CB 32.783 32.783 32.239 0.544 RESID 166 (K): H 7.914 7.914 8.026 -0.112 RESID 167 (A): N 122.426 122.426 121.444 0.982 RESID 167 (A): HA 3.625 3.625 3.155 0.470 RESID 167 (A): C 177.616 177.616 178.379 -0.763 RESID 167 (A): CA 54.246 54.246 53.870 0.376 RESID 167 (A): CB 18.261 18.261 18.335 -0.074 RESID 167 (A): H 7.801 7.801 7.431 0.370 RESID 168 (L): N 113.735 113.735 117.223 -3.488 RESID 168 (L): HA 3.747 3.747 4.187 -0.440 RESID 168 (L): C 177.322 177.322 177.506 -0.184 RESID 168 (L): CA 55.892 55.892 55.509 0.383 RESID 168 (L): CB 42.159 42.159 40.864 1.295 RESID 168 (L): H 7.010 7.010 7.453 -0.443 RESID 169 (K): N 123.034 123.034 117.474 5.560 RESID 169 (K): HA 4.331 4.331 4.137 0.194 RESID 169 (K): C 174.307 174.307 176.475 -2.168 RESID 169 (K): CA 55.382 55.382 56.215 -0.833 RESID 169 (K): CB 29.718 29.718 32.255 -2.537 RESID 169 (K): H 7.202 7.202 7.054 0.148 RESID 170 (L): N 120.490 120.490 122.164 -1.674 RESID 170 (L): HA 3.980 3.980 4.409 -0.428 RESID 170 (L): C 178.427 178.427 177.291 1.136 RESID 170 (L): CA 54.884 54.884 55.300 -0.416 RESID 170 (L): CB 40.903 40.903 41.452 -0.549 RESID 170 (L): H 7.334 7.334 7.305 0.029 RESID 171 (L): N 120.084 120.084 127.156 -7.072 RESID 171 (L): HA 4.040 4.040 4.116 -0.076 RESID 171 (L): C 178.231 178.231 174.613 3.618 RESID 171 (L): CA 55.750 55.750 55.709 0.041 RESID 171 (L): CB 41.734 41.734 42.395 -0.661 RESID 171 (L): H 8.614 8.614 8.396 0.218 RESID 172 (K): N 121.059 121.059 124.775 -3.716 RESID 172 (K): HA 4.333 4.333 4.592 -0.259 RESID 172 (K): C 174.388 174.388 175.701 -1.313 RESID 172 (K): CA 55.903 55.903 55.746 0.157 RESID 172 (K): CB 32.681 32.681 32.841 -0.160 RESID 172 (K): H 8.468 8.468 8.261 0.207 RESID 173 (T): N 116.267 116.267 118.055 -1.788 RESID 173 (T): HA 4.261 4.261 4.235 0.026 RESID 173 (T): C 174.267 174.267 173.795 0.472 RESID 173 (T): CA 61.867 61.867 62.940 -1.073 RESID 173 (T): CB 69.848 69.848 68.216 1.632 RESID 173 (T): H 8.095 8.095 8.275 -0.180 RESID 174 (E): N 123.648 123.648 126.959 -3.311 RESID 174 (E): HA 4.288 4.288 4.598 -0.310 RESID 174 (E): C 175.178 175.178 175.070 0.108 RESID 174 (E): CA 56.205 56.205 55.573 0.632 RESID 174 (E): CB 30.353 30.353 30.809 -0.456 RESID 174 (E): H 8.293 8.293 8.313 -0.020 N HA C CA CB H RESID 53 (I): ----- ----- ----- ----- -0.769 ----- RESID 58 (Y): ----- 0.265 -1.057 -3.323 0.419 ----- RESID 59 (E): -0.837 ----- ----- 1.168 -0.219 0.687 RESID 60 (A): -0.516 ----- ----- -0.065 0.284 0.118 RESID 61 (A): 0.806 -0.155 ----- 0.465 0.718 0.691 RESID 62 (L): -0.051 -0.298 -6.977 -0.193 0.384 -0.126 RESID 63 (Y): -2.557 -0.023 1.637 -0.737 -0.268 -0.515 RESID 64 (K): 2.955 -0.324 -2.903 0.437 0.978 0.387 RESID 65 (S): 1.513 -0.045 0.126 -0.621 1.060 0.266 RESID 66 (K): -3.047 0.035 1.280 0.699 0.880 -0.220 RESID 67 (T): -5.667 -0.229 0.263 0.155 0.651 0.549 RESID 68 (S): 0.962 -0.113 0.451 -0.131 1.678 0.306 RESID 69 (N): -5.897 -0.226 -1.033 -0.299 1.668 0.219 RESID 70 (K): -2.949 -0.017 ----- 0.063 0.801 0.133 RESID 71 (P): ----- -0.006 -3.888 -0.692 -0.058 ----- RESID 72 (L): 2.804 0.591 -0.691 -0.335 0.734 1.042 RESID 73 (M): 8.962 ----- -3.899 0.063 1.411 0.855 RESID 74 (I): 3.710 0.273 0.657 -1.070 2.668 -0.339 RESID 75 (I): -1.680 -0.658 0.548 0.311 1.295 0.147 RESID 76 (H): 0.000 ----- ----- 2.451 -4.015 1.083 RESID 77 (H): ----- 0.035 -1.516 -0.751 1.117 ----- RESID 78 (L): -7.581 0.177 0.888 0.477 1.960 -0.703 RESID 79 (D): 2.455 0.323 1.413 1.381 -0.221 0.248 RESID 80 (E): -2.030 0.104 -1.546 -0.621 -1.152 0.884 RESID 81 (C): 6.463 0.099 2.779 0.192 2.970 -0.151 RESID 82 (P): ----- 0.008 ----- 0.831 0.691 ----- RESID 83 (H): 2.353 0.083 1.680 1.843 -1.505 0.138 RESID 84 (S): 11.463 0.512 -0.254 2.115 2.876 2.589 RESID 85 (Q): -1.753 -0.279 0.496 -0.231 -0.663 0.070 RESID 86 (A): -0.511 -0.011 0.913 0.111 0.258 -0.250 RESID 87 (L): -1.116 -0.243 ----- 0.768 0.075 0.384 RESID 88 (K): 0.292 ----- ----- ----- ----- -0.431 RESID 89 (K): -4.089 -0.348 -0.325 0.173 0.404 -0.656 RESID 90 (V): -9.021 0.408 0.222 -1.835 0.020 -0.659 RESID 91 (F): 3.098 -0.296 1.340 0.776 2.638 0.559 RESID 92 (A): -1.893 0.244 1.741 0.214 0.050 0.895 RESID 93 (E): -4.741 0.023 -1.024 -2.264 -0.038 -0.942 RESID 94 (N): 3.106 -0.276 -1.224 2.803 0.436 -0.968 RESID 95 (K): 2.175 -0.074 1.236 0.347 0.073 0.294 RESID 96 (E): -0.179 -0.080 0.594 1.109 -0.388 0.189 RESID 97 (I): 2.616 -0.628 -0.118 1.590 -0.367 0.438 RESID 98 (Q): -5.015 0.601 0.343 -0.724 0.724 0.346 RESID 99 (K): -1.229 0.150 0.663 -0.873 0.147 -0.310 RESID 100 (L): 1.555 0.065 0.385 -0.285 0.062 0.611 RESID 101 (A): -0.899 1.398 -1.964 0.531 -0.683 0.321 RESID 102 (E): -3.619 0.134 1.018 -0.014 1.046 -0.839 RESID 103 (Q): 0.104 -0.129 -2.932 -1.359 -1.423 0.673 RESID 104 (F): 1.905 -0.241 2.446 2.207 0.918 0.583 RESID 105 (V): 0.336 -0.365 -0.925 1.290 -0.983 0.405 RESID 106 (L): 1.280 0.066 ----- -0.231 -1.436 -0.043 RESID 107 (L): -1.716 ----- ----- ----- ----- -0.198 RESID 108 (N): 1.442 ----- ----- -1.955 3.445 0.903 RESID 109 (L): -1.304 ----- ----- ----- ----- 0.511 RESID 110 (V): ----- 0.705 ----- -4.617 ----- ----- RESID 111 (Y): 0.342 0.185 -0.781 -2.758 1.201 -0.171 RESID 114 (T): ----- 0.348 ----- -0.460 -0.813 ----- RESID 115 (D): -3.211 ----- 1.098 -1.137 ----- -0.544 RESID 116 (K): 4.190 -0.223 1.834 0.074 -1.476 0.383 RESID 117 (H): 0.515 -0.362 -1.390 0.240 -2.453 0.558 RESID 118 (L): -6.876 0.088 -0.993 -2.550 -1.101 -1.535 RESID 119 (S): -0.063 -0.191 0.763 0.651 -1.387 -0.243 RESID 120 (P): ----- -0.311 1.166 1.804 -0.059 ----- RESID 121 (D): -0.745 0.264 -2.154 -1.784 -0.589 0.790 RESID 122 (G): -1.609 ----- -1.347 -0.969 ----- -0.441 RESID 123 (Q): -0.700 -0.023 -2.700 -2.527 -1.332 -0.048 RESID 124 (Y): -0.607 0.224 -3.477 -3.841 -0.198 -2.045 RESID 125 (V): -7.559 0.413 -2.202 -5.986 4.698 -0.479 RESID 127 (R): ----- 0.680 ----- 0.539 ----- ----- RESID 128 (I): 0.671 0.419 ----- 0.612 0.822 0.713 RESID 129 (M): -4.278 ----- 0.376 -2.355 -2.842 0.354 RESID 130 (F): -1.045 0.046 1.327 1.228 0.389 0.173 RESID 131 (V): 3.620 0.172 0.895 0.690 -1.039 1.107 RESID 132 (D): 7.347 -0.151 0.984 1.103 1.180 0.087 RESID 133 (P): ----- 0.207 -1.404 0.082 -0.348 ----- RESID 134 (S): -0.884 -0.323 -1.069 -0.271 1.044 -0.074 RESID 135 (L): -2.814 -0.504 -1.179 0.291 -5.412 0.070 RESID 136 (T): 5.685 0.172 0.165 -1.208 2.365 -0.661 RESID 137 (V): 5.369 -0.267 2.054 1.897 -0.109 0.804 RESID 138 (R): -0.742 0.012 2.897 -4.510 -6.284 0.435 RESID 139 (A): 5.638 -0.329 -4.168 1.209 -2.961 -0.195 RESID 140 (D): -8.626 -0.555 -0.210 0.007 -1.916 1.035 RESID 141 (I): -1.496 0.042 -0.809 1.737 -1.716 -0.978 RESID 142 (T): -4.185 0.209 1.644 -2.567 2.253 -0.504 RESID 143 (G): -2.442 ----- 1.547 -0.611 ----- 0.595 RESID 144 (R): -6.835 -0.192 1.441 -0.025 -0.473 -0.309 RESID 145 (Y): 4.152 -0.231 2.968 -0.256 -1.937 0.550 RESID 146 (S): 2.027 -0.282 -0.068 -0.050 -0.773 -0.005 RESID 147 (N): 2.347 -0.079 -0.819 -0.626 -0.576 0.235 RESID 148 (R): 1.145 -0.303 1.792 -0.438 -1.007 -1.289 RESID 149 (L): 3.423 -0.542 0.050 3.577 1.317 1.594 RESID 150 (Y): -3.791 0.322 -0.014 -1.125 -0.296 0.811 RESID 151 (A): -6.209 0.649 2.617 0.488 0.006 -0.731 RESID 152 (Y): 0.223 -0.072 -1.109 1.724 3.819 -0.984 RESID 153 (E): 0.700 0.318 -0.226 -0.293 0.069 1.359 RESID 154 (P): ----- -0.224 -0.570 1.393 0.060 ----- RESID 155 (A): -4.302 0.165 0.001 -0.766 0.052 -0.213 RESID 156 (D): 0.078 0.249 0.003 1.380 1.662 0.591 RESID 157 (T): -3.784 -0.201 0.063 0.269 -0.231 -0.164 RESID 158 (A): 0.504 0.034 0.905 0.660 -0.826 0.220 RESID 159 (L): 1.200 0.232 -0.579 0.145 0.252 -0.260 RESID 160 (L): -0.896 -0.059 -0.324 0.328 -0.512 -0.197 RESID 161 (L): 0.503 0.032 0.785 0.195 0.634 0.317 RESID 162 (D): -0.096 0.088 0.746 -0.300 -0.155 -0.805 RESID 163 (N): 4.809 -0.039 -0.844 -1.638 -1.912 0.341 RESID 164 (M): 2.791 -0.613 -0.086 0.376 1.296 0.636 RESID 165 (K): -2.925 -0.092 0.674 0.899 -0.552 -0.805 RESID 166 (K): 1.801 -0.186 0.741 1.483 0.544 -0.112 RESID 167 (A): 0.982 0.470 -0.763 0.376 -0.074 0.370 RESID 168 (L): -3.488 -0.440 -0.184 0.383 1.295 -0.443 RESID 169 (K): 5.560 0.194 -2.168 -0.833 -2.537 0.148 RESID 170 (L): -1.674 -0.428 1.136 -0.416 -0.549 0.029 RESID 171 (L): -7.072 -0.076 3.618 0.041 -0.661 0.218 RESID 172 (K): -3.716 -0.259 -1.313 0.157 -0.160 0.207 RESID 173 (T): -1.788 0.026 0.472 -1.073 1.632 -0.180 RESID 174 (E): -3.311 -0.310 0.108 0.632 -0.456 -0.020 DATA CS_STAT_INFO N RMS: 3.707 ppm Count: 105 Average Difference: 0.393 +/- 3.703 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 107 Average Difference: 0.014 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 1.687 ppm Count: 98 Average Difference: 0.074 +/- 1.694 ppm DATA CS_STAT_INFO CA RMS: 1.497 ppm Count: 112 Average Difference: 0.131 +/- 1.498 ppm DATA CS_STAT_INFO CB RMS: 1.620 ppm Count: 108 Average Difference: -0.030 +/- 1.627 ppm DATA CS_STAT_INFO HN RMS: 0.675 ppm Count: 105 Average Difference: -0.092 +/- 0.672 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 52 (L): N 120.529 120.529 119.852 0.677 RESID 52 (L): HA 4.317 4.317 3.989 0.328 RESID 52 (L): CA 53.456 53.456 55.184 -1.728 RESID 52 (L): CB 42.494 42.494 41.753 0.741 RESID 52 (L): H 7.103 7.103 8.490 -1.387 RESID 53 (I): CB 36.458 36.458 41.334 -4.876 RESID 58 (Y): HA 4.359 4.359 4.018 0.341 RESID 58 (Y): C 176.387 176.387 177.128 -0.741 RESID 58 (Y): CA 59.597 59.597 63.329 -3.732 RESID 58 (Y): CB 38.572 38.572 38.821 -0.249 RESID 59 (E): N 117.335 117.335 118.860 -1.525 RESID 59 (E): CA 60.871 60.871 59.625 1.246 RESID 59 (E): CB 28.494 28.494 29.537 -1.043 RESID 59 (E): H 9.191 9.191 8.661 0.530 RESID 60 (A): N 120.861 120.861 121.445 -0.584 RESID 60 (A): CA 54.555 54.555 54.740 -0.185 RESID 60 (A): CB 18.528 18.528 18.367 0.161 RESID 60 (A): H 7.688 7.688 7.523 0.165 RESID 61 (A): N 123.402 123.402 122.546 0.856 RESID 61 (A): HA 3.900 3.900 3.969 -0.069 RESID 61 (A): CA 55.346 55.346 55.279 0.067 RESID 61 (A): CB 19.104 19.104 18.404 0.700 RESID 61 (A): H 8.225 8.225 8.427 -0.202 RESID 62 (L): N 118.742 118.742 119.574 -0.832 RESID 62 (L): HA 3.700 3.700 3.931 -0.231 RESID 62 (L): C 171.911 171.911 179.680 -7.769 RESID 62 (L): CA 57.654 57.654 58.177 -0.523 RESID 62 (L): CB 41.905 41.905 41.476 0.429 RESID 62 (L): H 8.336 8.336 7.622 0.714 RESID 63 (Y): N 117.594 117.594 117.193 0.401 RESID 63 (Y): HA 4.007 4.007 4.080 -0.073 RESID 63 (Y): C 179.075 179.075 178.137 0.938 RESID 63 (Y): CA 61.769 61.769 61.639 0.130 RESID 63 (Y): CB 38.071 38.071 38.170 -0.099 RESID 63 (Y): H 7.279 7.279 7.696 -0.417 RESID 64 (K): N 121.077 121.077 120.970 0.107 RESID 64 (K): HA 3.663 3.663 4.011 -0.348 RESID 64 (K): C 176.394 176.394 179.015 -2.621 RESID 64 (K): CA 59.230 59.230 59.440 -0.210 RESID 64 (K): CB 32.573 32.573 32.587 -0.014 RESID 64 (K): H 8.472 8.472 8.065 0.407 RESID 65 (S): N 117.933 117.933 115.350 2.583 RESID 65 (S): HA 4.160 4.160 4.166 -0.006 RESID 65 (S): C 176.518 176.518 176.354 0.164 RESID 65 (S): CA 61.706 61.706 61.970 -0.264 RESID 65 (S): CB 64.022 64.022 62.574 1.448 RESID 65 (S): H 8.500 8.500 8.641 -0.141 RESID 66 (K): N 117.248 117.248 122.373 -5.125 RESID 66 (K): HA 4.301 4.301 4.271 0.030 RESID 66 (K): C 179.721 179.721 179.359 0.362 RESID 66 (K): CA 59.165 59.165 59.129 0.036 RESID 66 (K): CB 32.372 32.372 32.261 0.111 RESID 66 (K): H 8.020 8.020 7.829 0.191 RESID 67 (T): N 109.772 109.772 109.591 0.181 RESID 67 (T): HA 3.883 3.883 4.330 -0.447 RESID 67 (T): C 176.237 176.237 175.628 0.609 RESID 67 (T): CA 64.813 64.813 64.311 0.503 RESID 67 (T): CB 69.445 69.445 68.781 0.663 RESID 67 (T): H 7.844 7.844 7.782 0.062 RESID 68 (S): N 115.610 115.610 115.234 0.376 RESID 68 (S): HA 4.369 4.369 4.530 -0.161 RESID 68 (S): C 174.628 174.628 174.088 0.540 RESID 68 (S): CA 59.242 59.242 58.003 1.239 RESID 68 (S): CB 65.166 65.166 64.101 1.065 RESID 68 (S): H 8.047 8.047 7.507 0.540 RESID 69 (N): N 110.215 110.215 116.919 -6.704 RESID 69 (N): HA 4.181 4.181 4.404 -0.223 RESID 69 (N): C 173.253 173.253 174.586 -1.333 RESID 69 (N): CA 54.302 54.302 54.498 -0.196 RESID 69 (N): CB 38.506 38.506 36.644 1.862 RESID 69 (N): H 8.061 8.061 7.827 0.234 RESID 70 (K): N 117.312 117.312 119.483 -2.171 RESID 70 (K): HA 4.676 4.676 4.724 -0.048 RESID 70 (K): CA 53.385 53.385 53.928 -0.543 RESID 70 (K): CB 34.049 34.049 32.327 1.722 RESID 70 (K): H 7.589 7.589 7.875 -0.286 RESID 71 (P): HA 4.371 4.371 4.284 0.087 RESID 71 (P): C 172.189 172.189 175.884 -3.695 RESID 71 (P): CA 62.356 62.356 63.964 -1.608 RESID 71 (P): CB 31.785 31.785 32.180 -0.395 RESID 72 (L): N 122.894 122.894 125.183 -2.289 RESID 72 (L): HA 5.392 5.392 4.597 0.795 RESID 72 (L): C 174.422 174.422 175.412 -0.990 RESID 72 (L): CA 52.656 52.656 53.697 -1.040 RESID 72 (L): CB 45.220 45.220 42.441 2.779 RESID 72 (L): H 8.936 8.936 8.051 0.885 RESID 73 (M): N 128.922 128.922 123.684 5.238 RESID 73 (M): C 172.488 172.488 175.019 -2.531 RESID 73 (M): CA 54.806 54.806 53.399 1.407 RESID 73 (M): CB 35.127 35.127 33.368 1.759 RESID 73 (M): H 8.965 8.965 8.399 0.566 RESID 74 (I): N 124.016 124.016 126.183 -2.167 RESID 74 (I): HA 4.819 4.819 4.234 0.585 RESID 74 (I): C 175.018 175.018 174.471 0.547 RESID 74 (I): CA 59.688 59.688 59.342 0.346 RESID 74 (I): CB 40.407 40.407 36.880 3.526 RESID 74 (I): H 8.727 8.727 8.492 0.235 RESID 75 (I): N 126.837 126.837 129.497 -2.660 RESID 75 (I): HA 4.038 4.038 4.717 -0.679 RESID 75 (I): C 175.282 175.282 174.525 0.757 RESID 75 (I): CA 60.408 60.408 59.830 0.578 RESID 75 (I): CB 40.028 40.028 40.409 -0.381 RESID 75 (I): H 8.587 8.587 8.247 0.340 RESID 76 (H): N 128.633 128.633 123.748 4.885 RESID 76 (H): CA 56.453 56.453 53.774 2.679 RESID 76 (H): CB 29.368 29.368 32.843 -3.474 RESID 76 (H): H 9.145 9.145 8.181 0.964 RESID 77 (H): HA 4.822 4.822 4.753 0.069 RESID 77 (H): C 170.942 170.942 172.848 -1.906 RESID 77 (H): CA 54.441 54.441 54.685 -0.244 RESID 77 (H): CB 34.768 34.768 32.080 2.688 RESID 78 (L): N 114.526 114.526 121.728 -7.202 RESID 78 (L): HA 4.540 4.540 4.619 -0.079 RESID 78 (L): C 177.855 177.855 177.021 0.834 RESID 78 (L): CA 54.020 54.020 53.602 0.418 RESID 78 (L): CB 46.643 46.643 44.861 1.782 RESID 78 (L): H 7.077 7.077 8.237 -1.160 RESID 79 (D): N 123.675 123.675 124.575 -0.900 RESID 79 (D): HA 4.452 4.452 4.377 0.075 RESID 79 (D): C 177.872 177.872 175.724 2.148 RESID 79 (D): CA 57.458 57.458 55.935 1.523 RESID 79 (D): CB 40.739 40.739 41.316 -0.577 RESID 79 (D): H 8.783 8.783 8.834 -0.051 RESID 80 (E): N 115.578 115.578 116.689 -1.111 RESID 80 (E): HA 4.156 4.156 4.093 0.063 RESID 80 (E): C 175.108 175.108 176.754 -1.646 RESID 80 (E): CA 56.661 56.661 57.309 -0.648 RESID 80 (E): CB 28.604 28.604 29.290 -0.686 RESID 80 (E): H 9.146 9.146 8.005 1.141 RESID 81 (C): N 125.642 125.642 120.322 5.320 RESID 81 (C): HA 4.814 4.814 4.604 0.210 RESID 81 (C): C 175.453 175.453 172.995 2.458 RESID 81 (C): CA 56.298 56.298 56.394 -0.096 RESID 81 (C): CB 30.378 30.378 25.948 4.430 RESID 81 (C): H 7.146 7.146 7.404 -0.258 RESID 82 (P): HA 4.311 4.311 4.191 0.120 RESID 82 (P): CA 64.536 64.536 63.641 0.895 RESID 82 (P): CB 32.069 32.069 31.889 0.180 RESID 83 (H): N 124.416 124.416 123.359 1.057 RESID 83 (H): HA 4.511 4.511 4.312 0.199 RESID 83 (H): C 178.820 178.820 177.309 1.511 RESID 83 (H): CA 59.042 59.042 56.894 2.148 RESID 83 (H): CB 28.921 28.921 30.040 -1.119 RESID 83 (H): H 8.936 8.936 8.417 0.519 RESID 84 (S): N 129.973 129.973 118.547 11.426 RESID 84 (S): HA 4.152 4.152 3.998 0.154 RESID 84 (S): C 175.397 175.397 175.758 -0.361 RESID 84 (S): CA 63.873 63.873 61.192 2.681 RESID 84 (S): CB 65.516 65.516 62.300 3.216 RESID 84 (S): H 11.408 11.408 8.952 2.456 RESID 85 (Q): N 118.214 118.214 120.557 -2.343 RESID 85 (Q): HA 3.701 3.701 4.067 -0.366 RESID 85 (Q): C 178.213 178.213 177.804 0.409 RESID 85 (Q): CA 58.201 58.201 58.532 -0.331 RESID 85 (Q): CB 27.294 27.294 27.813 -0.519 RESID 85 (Q): H 8.192 8.192 8.126 0.066 RESID 86 (A): N 121.790 121.790 122.419 -0.629 RESID 86 (A): HA 4.099 4.099 4.140 -0.041 RESID 86 (A): C 180.512 180.512 179.477 1.035 RESID 86 (A): CA 54.742 54.742 54.724 0.018 RESID 86 (A): CB 18.559 18.559 18.358 0.201 RESID 86 (A): H 7.748 7.748 7.987 -0.239 RESID 87 (L): N 118.528 118.528 118.613 -0.085 RESID 87 (L): HA 4.076 4.076 4.056 0.020 RESID 87 (L): CA 57.266 57.266 57.906 -0.640 RESID 87 (L): CB 41.947 41.947 41.538 0.409 RESID 87 (L): H 7.918 7.918 7.688 0.230 RESID 88 (K): N 120.398 120.398 119.479 0.919 RESID 88 (K): H 7.932 7.932 8.254 -0.322 RESID 89 (K): N 115.219 115.219 119.883 -4.664 RESID 89 (K): HA 3.790 3.790 4.110 -0.320 RESID 89 (K): C 178.614 178.614 178.793 -0.179 RESID 89 (K): CA 59.308 59.308 58.948 0.360 RESID 89 (K): CB 32.530 32.530 31.944 0.586 RESID 89 (K): H 6.889 6.889 7.518 -0.629 RESID 90 (V): N 110.991 110.991 119.372 -8.381 RESID 90 (V): HA 4.049 4.049 3.741 0.308 RESID 90 (V): C 178.054 178.054 177.506 0.548 RESID 90 (V): CA 64.467 64.467 65.422 -0.955 RESID 90 (V): CB 31.625 31.625 31.756 -0.131 RESID 90 (V): H 6.748 6.748 7.321 -0.573 RESID 91 (F): N 124.010 124.010 120.746 3.264 RESID 91 (F): HA 3.829 3.829 4.050 -0.221 RESID 91 (F): C 177.496 177.496 175.766 1.730 RESID 91 (F): CA 61.854 61.854 61.422 0.432 RESID 91 (F): CB 41.828 41.828 39.178 2.651 RESID 91 (F): H 8.722 8.722 8.494 0.228 RESID 92 (A): N 118.444 118.444 118.533 -0.089 RESID 92 (A): HA 4.185 4.185 4.018 0.167 RESID 92 (A): C 180.660 180.660 178.900 1.760 RESID 92 (A): CA 54.288 54.288 53.819 0.469 RESID 92 (A): CB 18.487 18.487 18.936 -0.449 RESID 92 (A): H 8.695 8.695 8.023 0.672 RESID 93 (E): N 112.263 112.263 118.527 -6.264 RESID 93 (E): HA 4.156 4.156 4.178 -0.022 RESID 93 (E): C 175.641 175.641 176.280 -0.639 RESID 93 (E): CA 55.883 55.883 57.666 -1.783 RESID 93 (E): CB 30.495 30.495 30.173 0.322 RESID 93 (E): H 7.108 7.108 7.913 -0.805 RESID 94 (N): N 120.422 120.422 117.652 2.770 RESID 94 (N): HA 4.590 4.590 4.913 -0.323 RESID 94 (N): C 174.151 174.151 175.611 -1.460 RESID 94 (N): CA 54.056 54.056 52.134 1.922 RESID 94 (N): CB 38.723 38.723 40.267 -1.544 RESID 94 (N): H 7.269 7.269 7.783 -0.514 RESID 95 (K): N 127.497 127.497 122.189 5.308 RESID 95 (K): HA 3.770 3.770 4.142 -0.372 RESID 95 (K): C 178.959 178.959 177.603 1.356 RESID 95 (K): CA 59.337 59.337 57.879 1.458 RESID 95 (K): CB 32.170 32.170 32.569 -0.399 RESID 95 (K): H 8.672 8.672 8.669 0.003 RESID 96 (E): N 119.409 119.409 119.356 0.053 RESID 96 (E): HA 3.984 3.984 4.072 -0.088 RESID 96 (E): C 179.574 179.574 178.734 0.840 RESID 96 (E): CA 59.955 59.955 59.714 0.241 RESID 96 (E): CB 29.246 29.246 28.878 0.367 RESID 96 (E): H 7.988 7.988 8.383 -0.395 RESID 97 (I): N 122.621 122.621 118.698 3.923 RESID 97 (I): HA 3.224 3.224 3.903 -0.679 RESID 97 (I): C 177.158 177.158 177.765 -0.607 RESID 97 (I): CA 65.787 65.787 64.497 1.290 RESID 97 (I): CB 37.710 37.710 37.803 -0.093 RESID 97 (I): H 8.484 8.484 7.552 0.932 RESID 98 (Q): N 115.619 115.619 119.371 -3.752 RESID 98 (Q): HA 3.481 3.481 3.350 0.131 RESID 98 (Q): C 178.097 178.097 178.082 0.015 RESID 98 (Q): CA 58.601 58.601 58.581 0.020 RESID 98 (Q): CB 28.834 28.834 27.949 0.885 RESID 98 (Q): H 8.046 8.046 7.548 0.498 RESID 99 (K): N 116.464 116.464 118.141 -1.677 RESID 99 (K): HA 4.125 4.125 3.995 0.130 RESID 99 (K): C 179.740 179.740 179.072 0.668 RESID 99 (K): CA 57.955 57.955 58.770 -0.815 RESID 99 (K): CB 32.054 32.054 32.319 -0.265 RESID 99 (K): H 7.578 7.578 7.847 -0.269 RESID 100 (L): N 122.576 122.576 120.632 1.944 RESID 100 (L): HA 4.128 4.128 4.125 0.003 RESID 100 (L): C 178.481 178.481 177.831 0.650 RESID 100 (L): CA 57.044 57.044 57.440 -0.396 RESID 100 (L): CB 41.883 41.883 41.987 -0.104 RESID 100 (L): H 7.916 7.916 7.366 0.550 RESID 101 (A): N 119.534 119.534 119.635 -0.101 RESID 101 (A): HA 3.810 3.810 1.904 1.906 RESID 101 (A): C 177.520 177.520 178.625 -1.105 RESID 101 (A): CA 54.772 54.772 53.794 0.978 RESID 101 (A): CB 17.737 17.737 17.849 -0.112 RESID 101 (A): H 8.511 8.511 7.526 0.985 RESID 102 (E): N 113.081 113.081 118.083 -5.002 RESID 102 (E): HA 4.113 4.113 3.998 0.115 RESID 102 (E): C 178.295 178.295 177.857 0.438 RESID 102 (E): CA 58.285 58.285 59.089 -0.804 RESID 102 (E): CB 29.952 29.952 29.475 0.477 RESID 102 (E): H 7.039 7.039 7.667 -0.628 RESID 103 (Q): N 116.244 116.244 116.282 -0.038 RESID 103 (Q): HA 4.107 4.107 4.203 -0.096 RESID 103 (Q): C 173.173 173.173 176.003 -2.830 RESID 103 (Q): CA 56.094 56.094 56.913 -0.819 RESID 103 (Q): CB 28.703 28.703 29.602 -0.899 RESID 103 (Q): H 8.167 8.167 7.548 0.619 RESID 104 (F): N 116.822 116.822 114.555 2.267 RESID 104 (F): HA 4.645 4.645 5.270 -0.625 RESID 104 (F): C 177.346 177.346 174.769 2.577 RESID 104 (F): CA 57.254 57.254 54.595 2.659 RESID 104 (F): CB 40.897 40.897 41.168 -0.271 RESID 104 (F): H 7.633 7.633 6.875 0.758 RESID 105 (V): N 120.799 120.799 120.643 0.156 RESID 105 (V): HA 3.867 3.867 4.251 -0.384 RESID 105 (V): C 174.191 174.191 174.937 -0.746 RESID 105 (V): CA 63.450 63.450 62.140 1.310 RESID 105 (V): CB 31.566 31.566 32.754 -1.188 RESID 105 (V): H 8.943 8.943 8.207 0.736 RESID 106 (L): N 129.105 129.105 128.830 0.275 RESID 106 (L): HA 4.850 4.850 4.782 0.068 RESID 106 (L): CA 53.854 53.854 53.982 -0.128 RESID 106 (L): CB 44.478 44.478 44.055 0.423 RESID 106 (L): H 8.432 8.432 8.466 -0.034 RESID 107 (L): N 123.682 123.682 125.864 -2.182 RESID 107 (L): H 8.298 8.298 8.007 0.291 RESID 108 (N): N 125.520 125.520 119.872 5.648 RESID 108 (N): CA 51.631 51.631 54.191 -2.560 RESID 108 (N): CB 41.484 41.484 39.379 2.105 RESID 108 (N): H 9.761 9.761 8.699 1.062 RESID 109 (L): N 122.070 122.070 117.400 4.670 RESID 109 (L): H 8.563 8.563 7.689 0.874 RESID 110 (V): HA 5.100 5.100 4.192 0.908 RESID 110 (V): CA 59.157 59.157 62.868 -3.711 RESID 111 (Y): N 120.641 120.641 117.667 2.974 RESID 111 (Y): HA 4.569 4.569 4.142 0.427 RESID 111 (Y): C 175.393 175.393 175.872 -0.479 RESID 111 (Y): CA 57.736 57.736 58.964 -1.228 RESID 111 (Y): CB 39.426 39.426 37.377 2.049 RESID 111 (Y): H 8.255 8.255 7.758 0.497 RESID 114 (T): HA 4.180 4.180 3.995 0.185 RESID 114 (T): CA 61.295 61.295 61.507 -0.212 RESID 114 (T): CB 68.683 68.683 69.584 -0.901 RESID 115 (D): N 121.026 121.026 123.790 -2.764 RESID 115 (D): C 177.959 177.959 176.779 1.180 RESID 115 (D): CA 53.276 53.276 53.949 -0.673 RESID 115 (D): H 7.746 7.746 7.756 -0.010 RESID 116 (K): N 129.056 129.056 126.170 2.886 RESID 116 (K): HA 3.828 3.828 3.981 -0.153 RESID 116 (K): C 179.118 179.118 178.180 0.938 RESID 116 (K): CA 57.957 57.957 58.526 -0.569 RESID 116 (K): CB 31.273 31.273 32.519 -1.246 RESID 116 (K): H 8.873 8.873 8.712 0.161 RESID 117 (H): N 116.887 116.887 118.553 -1.666 RESID 117 (H): HA 4.290 4.290 4.285 0.005 RESID 117 (H): C 175.622 175.622 176.521 -0.899 RESID 117 (H): CA 57.865 57.865 59.412 -1.547 RESID 117 (H): CB 27.704 27.704 29.674 -1.970 RESID 117 (H): H 8.707 8.707 8.241 0.466 RESID 118 (L): N 113.733 113.733 119.770 -6.037 RESID 118 (L): HA 4.290 4.290 4.416 -0.126 RESID 118 (L): C 175.949 175.949 176.546 -0.597 RESID 118 (L): CA 53.982 53.982 56.588 -2.606 RESID 118 (L): CB 41.734 41.734 43.079 -1.345 RESID 118 (L): H 7.332 7.332 8.668 -1.336 RESID 119 (S): N 111.979 111.979 111.782 0.197 RESID 119 (S): HA 4.632 4.632 4.318 0.314 RESID 119 (S): C 173.830 173.830 172.353 1.477 RESID 119 (S): CA 55.581 55.581 58.444 -2.863 RESID 119 (S): CB 62.367 62.367 61.579 0.788 RESID 119 (S): H 7.268 7.268 7.800 -0.532 RESID 120 (P): HA 4.384 4.384 4.406 -0.022 RESID 120 (P): C 177.881 177.881 175.888 1.993 RESID 120 (P): CA 65.292 65.292 63.680 1.612 RESID 120 (P): CB 31.942 31.942 32.037 -0.095 RESID 121 (D): N 117.614 117.614 118.348 -0.734 RESID 121 (D): HA 4.960 4.960 4.884 0.076 RESID 121 (D): C 174.734 174.734 176.447 -1.713 RESID 121 (D): CA 51.999 51.999 54.030 -2.031 RESID 121 (D): CB 40.327 40.327 40.223 0.104 RESID 121 (D): H 8.882 8.882 8.138 0.744 RESID 122 (G): N 106.815 106.815 106.981 -0.166 RESID 122 (G): C 173.401 173.401 174.741 -1.340 RESID 122 (G): CA 43.814 43.814 45.888 -2.074 RESID 122 (G): H 6.973 6.973 8.337 -1.364 RESID 123 (Q): N 118.319 118.319 117.472 0.847 RESID 123 (Q): HA 3.984 3.984 4.485 -0.501 RESID 123 (Q): C 174.141 174.141 175.043 -0.902 RESID 123 (Q): CA 54.717 54.717 56.211 -1.494 RESID 123 (Q): CB 27.267 27.267 30.775 -3.508 RESID 123 (Q): H 8.224 8.224 8.068 0.156 RESID 124 (Y): N 117.220 117.220 116.585 0.635 RESID 124 (Y): HA 4.596 4.596 4.523 0.073 RESID 124 (Y): C 173.402 173.402 174.593 -1.191 RESID 124 (Y): CA 54.672 54.672 57.770 -3.098 RESID 124 (Y): CB 38.970 38.970 39.395 -0.425 RESID 124 (Y): H 5.954 5.954 7.568 -1.614 RESID 125 (V): N 109.249 109.249 119.282 -10.033 RESID 125 (V): HA 4.572 4.572 4.072 0.499 RESID 125 (V): C 173.254 173.254 174.282 -1.028 RESID 125 (V): CA 57.982 57.982 64.003 -6.021 RESID 125 (V): CB 35.376 35.376 30.255 5.121 RESID 125 (V): H 8.303 8.303 7.958 0.345 RESID 127 (R): HA 5.178 5.178 4.701 0.477 RESID 127 (R): CA 55.689 55.689 54.087 1.601 RESID 128 (I): N 127.696 127.696 127.105 0.591 RESID 128 (I): HA 5.088 5.088 4.200 0.888 RESID 128 (I): CA 61.063 61.063 61.225 -0.162 RESID 128 (I): CB 39.101 39.101 37.751 1.350 RESID 128 (I): H 9.099 9.099 8.793 0.306 RESID 129 (M): N 122.683 122.683 128.591 -5.908 RESID 129 (M): C 174.006 174.006 174.223 -0.217 RESID 129 (M): CA 51.503 51.503 52.891 -1.388 RESID 129 (M): CB 34.764 34.764 36.005 -1.241 RESID 129 (M): H 8.496 8.496 8.844 -0.348 RESID 130 (F): N 118.014 118.014 120.856 -2.842 RESID 130 (F): HA 5.589 5.589 5.064 0.525 RESID 130 (F): C 174.811 174.811 174.150 0.661 RESID 130 (F): CA 56.432 56.432 55.504 0.928 RESID 130 (F): CB 41.941 41.941 41.499 0.442 RESID 130 (F): H 8.573 8.573 7.466 1.107 RESID 131 (V): N 122.847 122.847 116.266 6.581 RESID 131 (V): HA 4.337 4.337 4.626 -0.289 RESID 131 (V): C 174.303 174.303 174.177 0.126 RESID 131 (V): CA 61.405 61.405 59.321 2.084 RESID 131 (V): CB 34.679 34.679 35.054 -0.375 RESID 131 (V): H 9.855 9.855 8.960 0.895 RESID 132 (D): N 128.042 128.042 118.311 9.731 RESID 132 (D): HA 4.883 4.883 4.993 -0.110 RESID 132 (D): C 174.958 174.958 176.019 -1.061 RESID 132 (D): CA 53.082 53.082 51.779 1.303 RESID 132 (D): CB 45.484 45.484 42.356 3.128 RESID 132 (D): H 8.399 8.399 8.469 -0.070 RESID 133 (P): HA 4.566 4.566 4.390 0.176 RESID 133 (P): C 175.650 175.650 177.944 -2.294 RESID 133 (P): CA 65.207 65.207 64.764 0.443 RESID 133 (P): CB 31.858 31.858 32.195 -0.337 RESID 134 (S): N 111.171 111.171 114.282 -3.111 RESID 134 (S): HA 4.122 4.122 4.198 -0.076 RESID 134 (S): C 175.303 175.303 174.287 1.016 RESID 134 (S): CA 60.237 60.237 61.885 -1.648 RESID 134 (S): CB 64.471 64.471 63.757 0.714 RESID 134 (S): H 8.154 8.154 8.334 -0.180 RESID 135 (L): N 118.112 118.112 119.767 -1.655 RESID 135 (L): HA 3.683 3.683 4.257 -0.574 RESID 135 (L): C 175.886 175.886 175.225 0.661 RESID 135 (L): CA 56.548 56.548 55.150 1.398 RESID 135 (L): CB 36.922 36.922 41.085 -4.163 RESID 135 (L): H 9.194 9.194 7.486 1.708 RESID 136 (T): N 116.048 116.048 112.237 3.811 RESID 136 (T): HA 4.191 4.191 3.992 0.199 RESID 136 (T): C 173.771 173.771 172.534 1.237 RESID 136 (T): CA 62.123 62.123 62.670 -0.547 RESID 136 (T): CB 70.407 70.407 68.924 1.483 RESID 136 (T): H 7.022 7.022 7.925 -0.903 RESID 137 (V): N 129.098 129.098 116.353 12.745 RESID 137 (V): HA 3.874 3.874 4.393 -0.519 RESID 137 (V): C 177.079 177.079 174.345 2.734 RESID 137 (V): CA 64.163 64.163 60.203 3.959 RESID 137 (V): CB 31.858 31.858 34.815 -2.957 RESID 137 (V): H 9.039 9.039 8.284 0.755 RESID 138 (R): N 128.421 128.421 123.182 5.239 RESID 138 (R): HA 4.724 4.724 4.721 0.003 RESID 138 (R): C 177.315 177.315 174.534 2.781 RESID 138 (R): CA 50.845 50.845 55.396 -4.551 RESID 138 (R): CB 25.210 25.210 31.318 -6.108 RESID 138 (R): H 9.355 9.355 8.521 0.834 RESID 139 (A): N 130.638 130.638 124.484 6.154 RESID 139 (A): HA 4.128 4.128 4.549 -0.421 RESID 139 (A): C 170.819 170.819 175.751 -4.932 RESID 139 (A): CA 53.517 53.517 52.388 1.129 RESID 139 (A): CB 18.047 18.047 19.116 -1.069 RESID 139 (A): H 8.340 8.340 8.712 -0.372 RESID 140 (D): N 113.599 113.599 121.425 -7.826 RESID 140 (D): HA 4.356 4.356 4.756 -0.400 RESID 140 (D): C 175.173 175.173 174.647 0.526 RESID 140 (D): CA 54.097 54.097 54.722 -0.625 RESID 140 (D): CB 39.219 39.219 41.172 -1.953 RESID 140 (D): H 9.653 9.653 8.333 1.320 RESID 141 (I): N 122.867 122.867 125.828 -2.961 RESID 141 (I): HA 4.332 4.332 4.331 0.001 RESID 141 (I): C 174.778 174.778 176.203 -1.425 RESID 141 (I): CA 62.464 62.464 61.158 1.306 RESID 141 (I): CB 36.210 36.210 36.786 -0.577 RESID 141 (I): H 7.541 7.541 8.499 -0.958 RESID 142 (T): N 117.525 117.525 123.271 -5.746 RESID 142 (T): HA 4.721 4.721 4.600 0.121 RESID 142 (T): C 175.898 175.898 174.669 1.229 RESID 142 (T): CA 59.199 59.199 61.893 -2.694 RESID 142 (T): CB 71.817 71.817 70.306 1.511 RESID 142 (T): H 7.816 7.816 8.294 -0.478 RESID 143 (G): N 109.853 109.853 113.339 -3.486 RESID 143 (G): C 174.389 174.389 173.463 0.926 RESID 143 (G): CA 44.291 44.291 44.636 -0.346 RESID 143 (G): H 8.891 8.891 8.538 0.353 RESID 144 (R): N 116.076 116.076 116.957 -0.881 RESID 144 (R): HA 4.006 4.006 4.589 -0.583 RESID 144 (R): C 176.521 176.521 175.083 1.438 RESID 144 (R): CA 55.989 55.989 55.888 0.101 RESID 144 (R): CB 30.851 30.851 30.263 0.588 RESID 144 (R): H 8.108 8.108 8.580 -0.472 RESID 145 (Y): N 123.010 123.010 121.281 1.729 RESID 145 (Y): HA 4.506 4.506 4.653 -0.147 RESID 145 (Y): C 178.395 178.395 174.551 3.844 RESID 145 (Y): CA 57.217 57.217 57.637 -0.420 RESID 145 (Y): CB 37.232 37.232 39.946 -2.714 RESID 145 (Y): H 8.825 8.825 7.694 1.131 RESID 146 (S): N 120.152 120.152 119.978 0.174 RESID 146 (S): HA 3.948 3.948 4.279 -0.331 RESID 146 (S): C 174.939 174.939 175.559 -0.620 RESID 146 (S): CA 60.850 60.850 59.151 1.699 RESID 146 (S): CB 62.776 62.776 63.751 -0.975 RESID 146 (S): H 8.616 8.616 8.229 0.387 RESID 147 (N): N 116.146 116.146 120.405 -4.259 RESID 147 (N): HA 4.558 4.558 4.467 0.091 RESID 147 (N): C 173.693 173.693 175.881 -2.188 RESID 147 (N): CA 53.209 53.209 54.927 -1.718 RESID 147 (N): CB 37.534 37.534 38.519 -0.985 RESID 147 (N): H 8.374 8.374 7.994 0.380 RESID 148 (R): N 121.673 121.673 119.546 2.127 RESID 148 (R): HA 4.226 4.226 4.546 -0.320 RESID 148 (R): C 176.358 176.358 175.186 1.172 RESID 148 (R): CA 55.251 55.251 55.742 -0.491 RESID 148 (R): CB 30.973 30.973 30.568 0.405 RESID 148 (R): H 6.782 6.782 8.484 -1.702 RESID 149 (L): N 125.966 125.966 125.090 0.876 RESID 149 (L): HA 3.776 3.776 4.340 -0.564 RESID 149 (L): C 175.787 175.787 176.206 -0.419 RESID 149 (L): CA 57.640 57.640 55.819 1.821 RESID 149 (L): CB 43.153 43.153 42.927 0.226 RESID 149 (L): H 9.976 9.976 8.437 1.539 RESID 150 (Y): N 115.137 115.137 117.569 -2.432 RESID 150 (Y): HA 4.947 4.947 4.585 0.362 RESID 150 (Y): C 174.449 174.449 174.649 -0.200 RESID 150 (Y): CA 55.986 55.986 58.060 -2.074 RESID 150 (Y): CB 38.660 38.660 37.265 1.395 RESID 150 (Y): H 8.272 8.272 8.035 0.237 RESID 151 (A): N 121.349 121.349 128.181 -6.832 RESID 151 (A): HA 5.086 5.086 4.584 0.502 RESID 151 (A): C 177.541 177.541 175.261 2.280 RESID 151 (A): CA 51.614 51.614 50.918 0.696 RESID 151 (A): CB 21.262 21.262 21.255 0.007 RESID 151 (A): H 7.515 7.515 8.075 -0.560 RESID 152 (Y): N 115.287 115.287 113.747 1.540 RESID 152 (Y): HA 4.693 4.693 4.841 -0.148 RESID 152 (Y): C 173.749 173.749 174.845 -1.096 RESID 152 (Y): CA 58.142 58.142 57.546 0.596 RESID 152 (Y): CB 42.827 42.827 39.191 3.636 RESID 152 (Y): H 6.916 6.916 8.051 -1.135 RESID 153 (E): N 122.624 122.624 122.491 0.133 RESID 153 (E): HA 4.951 4.951 4.453 0.498 RESID 153 (E): C 175.895 175.895 176.043 -0.148 RESID 153 (E): CA 54.029 54.029 54.951 -0.922 RESID 153 (E): CB 29.513 29.513 29.430 0.083 RESID 153 (E): H 9.508 9.508 7.733 1.775 RESID 154 (P): HA 4.119 4.119 4.269 -0.150 RESID 154 (P): C 176.457 176.457 177.172 -0.715 RESID 154 (P): CA 66.240 66.240 65.261 0.979 RESID 154 (P): CB 31.682 31.682 31.777 -0.095 RESID 155 (A): N 114.721 114.721 116.490 -1.769 RESID 155 (A): HA 4.372 4.372 4.232 0.140 RESID 155 (A): C 178.528 178.528 177.803 0.725 RESID 155 (A): CA 53.148 53.148 53.262 -0.114 RESID 155 (A): CB 18.782 18.782 18.632 0.150 RESID 155 (A): H 7.697 7.697 7.820 -0.123 RESID 156 (D): N 117.502 117.502 118.232 -0.730 RESID 156 (D): HA 5.154 5.154 4.925 0.229 RESID 156 (D): C 176.756 176.756 176.682 0.074 RESID 156 (D): CA 54.742 54.742 53.432 1.310 RESID 156 (D): CB 42.326 42.326 41.243 1.083 RESID 156 (D): H 8.493 8.493 8.056 0.437 RESID 157 (T): N 111.372 111.372 114.382 -3.010 RESID 157 (T): HA 3.738 3.738 3.973 -0.235 RESID 157 (T): C 176.023 176.023 175.830 0.193 RESID 157 (T): CA 66.673 66.673 65.882 0.791 RESID 157 (T): CB 67.967 67.967 68.435 -0.468 RESID 157 (T): H 7.428 7.428 7.505 -0.077 RESID 158 (A): N 123.853 123.853 123.842 0.011 RESID 158 (A): HA 4.133 4.133 4.110 0.023 RESID 158 (A): C 179.987 179.987 179.209 0.778 RESID 158 (A): CA 55.545 55.545 54.644 0.901 RESID 158 (A): CB 17.458 17.458 18.041 -0.583 RESID 158 (A): H 8.663 8.663 8.171 0.492 RESID 159 (L): N 121.199 121.199 119.044 2.155 RESID 159 (L): HA 4.229 4.229 3.935 0.294 RESID 159 (L): C 178.342 178.342 179.154 -0.812 RESID 159 (L): CA 57.329 57.329 57.542 -0.213 RESID 159 (L): CB 41.956 41.956 40.678 1.278 RESID 159 (L): H 7.444 7.444 7.529 -0.085 RESID 160 (L): N 119.836 119.836 118.941 0.895 RESID 160 (L): HA 3.963 3.963 3.911 0.052 RESID 160 (L): C 178.168 178.168 179.360 -1.192 RESID 160 (L): CA 58.475 58.475 57.887 0.588 RESID 160 (L): CB 40.915 40.915 41.543 -0.628 RESID 160 (L): H 8.430 8.430 7.230 1.200 RESID 161 (L): N 120.046 120.046 119.044 1.002 RESID 161 (L): HA 4.000 4.000 3.951 0.049 RESID 161 (L): C 178.848 178.848 179.660 -0.812 RESID 161 (L): CA 58.524 58.524 57.450 1.074 RESID 161 (L): CB 42.005 42.005 40.346 1.659 RESID 161 (L): H 8.127 8.127 8.077 0.050 RESID 162 (D): N 119.057 119.057 119.471 -0.414 RESID 162 (D): HA 4.267 4.267 4.351 -0.084 RESID 162 (D): C 179.299 179.299 177.759 1.540 RESID 162 (D): CA 57.699 57.699 56.672 1.027 RESID 162 (D): CB 40.564 40.564 41.292 -0.728 RESID 162 (D): H 7.872 7.872 7.856 0.016 RESID 163 (N): N 122.268 122.268 118.843 3.425 RESID 163 (N): HA 4.423 4.423 4.187 0.236 RESID 163 (N): C 177.256 177.256 177.165 0.091 RESID 163 (N): CA 54.502 54.502 55.725 -1.223 RESID 163 (N): CB 36.821 36.821 38.077 -1.256 RESID 163 (N): H 8.711 8.711 7.622 1.089 RESID 164 (M): N 122.448 122.448 117.004 5.444 RESID 164 (M): HA 3.583 3.583 3.971 -0.388 RESID 164 (M): C 178.272 178.272 177.793 0.479 RESID 164 (M): CA 59.617 59.617 58.048 1.569 RESID 164 (M): CB 34.481 34.481 31.675 2.806 RESID 164 (M): H 8.704 8.704 8.489 0.215 RESID 165 (K): N 117.243 117.243 120.489 -3.246 RESID 165 (K): HA 3.869 3.869 3.968 -0.099 RESID 165 (K): C 180.050 180.050 178.189 1.861 RESID 165 (K): CA 60.517 60.517 58.995 1.522 RESID 165 (K): CB 31.836 31.836 32.134 -0.298 RESID 165 (K): H 7.767 7.767 7.442 0.325 RESID 166 (K): N 120.486 120.486 116.401 4.085 RESID 166 (K): HA 3.853 3.853 4.125 -0.272 RESID 166 (K): C 179.232 179.232 177.582 1.650 RESID 166 (K): CA 60.171 60.171 58.771 1.400 RESID 166 (K): CB 32.783 32.783 32.700 0.083 RESID 166 (K): H 7.914 7.914 7.328 0.586 RESID 167 (A): N 122.426 122.426 120.752 1.674 RESID 167 (A): HA 3.625 3.625 4.300 -0.675 RESID 167 (A): C 177.616 177.616 179.735 -2.119 RESID 167 (A): CA 54.246 54.246 54.252 -0.006 RESID 167 (A): CB 18.261 18.261 18.785 -0.524 RESID 167 (A): H 7.801 7.801 7.275 0.526 RESID 168 (L): N 113.735 113.735 118.458 -4.723 RESID 168 (L): HA 3.747 3.747 4.230 -0.483 RESID 168 (L): C 177.322 177.322 176.637 0.685 RESID 168 (L): CA 55.892 55.892 56.547 -0.655 RESID 168 (L): CB 42.159 42.159 42.332 -0.173 RESID 168 (L): H 7.010 7.010 8.020 -1.010 RESID 169 (K): N 123.034 123.034 117.647 5.387 RESID 169 (K): HA 4.331 4.331 4.460 -0.129 RESID 169 (K): C 174.307 174.307 175.141 -0.834 RESID 169 (K): CA 55.382 55.382 54.388 0.994 RESID 169 (K): CB 29.718 29.718 32.055 -2.337 RESID 169 (K): H 7.202 7.202 7.656 -0.454 RESID 170 (L): N 120.490 120.490 124.145 -3.655 RESID 170 (L): HA 3.980 3.980 4.258 -0.278 RESID 170 (L): C 178.427 178.427 175.860 2.567 RESID 170 (L): CA 54.884 54.884 55.010 -0.126 RESID 170 (L): CB 40.903 40.903 40.384 0.519 RESID 170 (L): H 7.334 7.334 7.422 -0.088 RESID 171 (L): N 120.084 120.084 128.106 -8.022 RESID 171 (L): HA 4.040 4.040 4.692 -0.652 RESID 171 (L): C 178.231 178.231 175.397 2.834 RESID 171 (L): CA 55.750 55.750 53.694 2.057 RESID 171 (L): CB 41.734 41.734 45.772 -4.038 RESID 171 (L): H 8.614 8.614 7.957 0.657 RESID 172 (K): N 121.059 121.059 123.912 -2.853 RESID 172 (K): HA 4.333 4.333 4.604 -0.271 RESID 172 (K): C 174.388 174.388 175.552 -1.164 RESID 172 (K): CA 55.903 55.903 56.165 -0.262 RESID 172 (K): CB 32.681 32.681 32.793 -0.112 RESID 172 (K): H 8.468 8.468 8.467 0.001 RESID 173 (T): N 116.267 116.267 116.454 -0.187 RESID 173 (T): HA 4.261 4.261 4.478 -0.217 RESID 173 (T): C 174.267 174.267 173.661 0.606 RESID 173 (T): CA 61.867 61.867 61.634 0.233 RESID 173 (T): CB 69.848 69.848 70.265 -0.417 RESID 173 (T): H 8.095 8.095 7.999 0.096 RESID 174 (E): N 123.648 123.648 121.746 1.902 RESID 174 (E): HA 4.288 4.288 4.559 -0.271 RESID 174 (E): C 175.178 175.178 174.935 0.243 RESID 174 (E): CA 56.205 56.205 56.627 -0.422 RESID 174 (E): CB 30.353 30.353 31.515 -1.162 RESID 174 (E): H 8.293 8.293 8.644 -0.351 N HA C CA CB H RESID 53 (I): ----- ----- ----- ----- -4.876 ----- RESID 58 (Y): ----- 0.341 -0.741 -3.732 -0.249 ----- RESID 59 (E): -1.525 ----- ----- 1.246 -1.043 0.530 RESID 60 (A): -0.584 ----- ----- -0.185 0.161 0.165 RESID 61 (A): 0.856 -0.069 ----- 0.067 0.700 -0.202 RESID 62 (L): -0.832 -0.231 -7.769 -0.523 0.429 0.714 RESID 63 (Y): 0.401 -0.073 0.938 0.130 -0.099 -0.417 RESID 64 (K): 0.107 -0.348 -2.621 -0.210 -0.014 0.407 RESID 65 (S): 2.583 -0.006 0.164 -0.264 1.448 -0.141 RESID 66 (K): -5.125 0.030 0.362 0.036 0.111 0.191 RESID 67 (T): 0.181 -0.447 0.609 0.503 0.663 0.062 RESID 68 (S): 0.376 -0.161 0.540 1.239 1.065 0.540 RESID 69 (N): -6.704 -0.223 -1.333 -0.196 1.862 0.234 RESID 70 (K): -2.171 -0.048 ----- -0.543 1.722 -0.286 RESID 71 (P): ----- 0.087 -3.695 -1.608 -0.395 ----- RESID 72 (L): -2.289 0.795 -0.990 -1.040 2.779 0.885 RESID 73 (M): 5.238 ----- -2.531 1.407 1.759 0.566 RESID 74 (I): -2.167 0.585 0.547 0.346 3.526 0.235 RESID 75 (I): -2.660 -0.679 0.757 0.578 -0.381 0.340 RESID 76 (H): 4.885 ----- ----- 2.679 -3.474 0.964 RESID 77 (H): ----- 0.069 -1.906 -0.244 2.688 ----- RESID 78 (L): -7.202 -0.079 0.834 0.418 1.782 -1.160 RESID 79 (D): -0.900 0.075 2.148 1.523 -0.577 -0.051 RESID 80 (E): -1.111 0.063 -1.646 -0.648 -0.686 1.141 RESID 81 (C): 5.320 0.210 2.458 -0.096 4.430 -0.258 RESID 82 (P): ----- 0.120 ----- 0.895 0.180 ----- RESID 83 (H): 1.057 0.199 1.511 2.148 -1.119 0.519 RESID 84 (S): 11.426 0.154 -0.361 2.681 3.216 2.456 RESID 85 (Q): -2.343 -0.366 0.409 -0.331 -0.519 0.066 RESID 86 (A): -0.629 -0.041 1.035 0.018 0.201 -0.239 RESID 87 (L): -0.085 0.020 ----- -0.640 0.409 0.230 RESID 88 (K): 0.919 ----- ----- ----- ----- -0.322 RESID 89 (K): -4.664 -0.320 -0.179 0.360 0.586 -0.629 RESID 90 (V): -8.381 0.308 0.548 -0.955 -0.131 -0.573 RESID 91 (F): 3.264 -0.221 1.730 0.432 2.651 0.228 RESID 92 (A): -0.089 0.167 1.760 0.469 -0.449 0.672 RESID 93 (E): -6.264 -0.022 -0.639 -1.783 0.322 -0.805 RESID 94 (N): 2.770 -0.323 -1.460 1.922 -1.544 -0.514 RESID 95 (K): 5.308 -0.372 1.356 1.458 -0.399 0.003 RESID 96 (E): 0.053 -0.088 0.840 0.241 0.367 -0.395 RESID 97 (I): 3.923 -0.679 -0.607 1.290 -0.093 0.932 RESID 98 (Q): -3.752 0.131 0.015 0.020 0.885 0.498 RESID 99 (K): -1.677 0.130 0.668 -0.815 -0.265 -0.269 RESID 100 (L): 1.944 0.003 0.650 -0.396 -0.104 0.550 RESID 101 (A): -0.101 1.906 -1.105 0.978 -0.112 0.985 RESID 102 (E): -5.002 0.115 0.438 -0.804 0.477 -0.628 RESID 103 (Q): -0.038 -0.096 -2.830 -0.819 -0.899 0.619 RESID 104 (F): 2.267 -0.625 2.577 2.659 -0.271 0.758 RESID 105 (V): 0.156 -0.384 -0.746 1.310 -1.188 0.736 RESID 106 (L): 0.275 0.068 ----- -0.128 0.423 -0.034 RESID 107 (L): -2.182 ----- ----- ----- ----- 0.291 RESID 108 (N): 5.648 ----- ----- -2.560 2.105 1.062 RESID 109 (L): 4.670 ----- ----- ----- ----- 0.874 RESID 110 (V): ----- 0.908 ----- -3.711 ----- ----- RESID 111 (Y): 2.974 0.427 -0.479 -1.228 2.049 0.497 RESID 114 (T): ----- 0.185 ----- -0.212 -0.901 ----- RESID 115 (D): -2.764 ----- 1.180 -0.673 ----- -0.010 RESID 116 (K): 2.886 -0.153 0.938 -0.569 -1.246 0.161 RESID 117 (H): -1.666 0.005 -0.899 -1.547 -1.970 0.466 RESID 118 (L): -6.037 -0.126 -0.597 -2.606 -1.345 -1.336 RESID 119 (S): 0.197 0.314 1.477 -2.863 0.788 -0.532 RESID 120 (P): ----- -0.022 1.993 1.612 -0.095 ----- RESID 121 (D): -0.734 0.076 -1.713 -2.031 0.104 0.744 RESID 122 (G): -0.166 ----- -1.340 -2.074 ----- -1.364 RESID 123 (Q): 0.847 -0.501 -0.902 -1.494 -3.508 0.156 RESID 124 (Y): 0.635 0.073 -1.191 -3.098 -0.425 -1.614 RESID 125 (V): -10.033 0.499 -1.028 -6.021 5.121 0.345 RESID 127 (R): ----- 0.477 ----- 1.601 ----- ----- RESID 128 (I): 0.591 0.888 ----- -0.162 1.350 0.306 RESID 129 (M): -5.908 ----- -0.217 -1.388 -1.241 -0.348 RESID 130 (F): -2.842 0.525 0.661 0.928 0.442 1.107 RESID 131 (V): 6.581 -0.289 0.126 2.084 -0.375 0.895 RESID 132 (D): 9.731 -0.110 -1.061 1.303 3.128 -0.070 RESID 133 (P): ----- 0.176 -2.294 0.443 -0.337 ----- RESID 134 (S): -3.111 -0.076 1.016 -1.648 0.714 -0.180 RESID 135 (L): -1.655 -0.574 0.661 1.398 -4.163 1.708 RESID 136 (T): 3.811 0.199 1.237 -0.547 1.483 -0.903 RESID 137 (V): 12.745 -0.519 2.734 3.959 -2.957 0.755 RESID 138 (R): 5.239 0.003 2.781 -4.551 -6.108 0.834 RESID 139 (A): 6.154 -0.421 -4.932 1.129 -1.069 -0.372 RESID 140 (D): -7.826 -0.400 0.526 -0.625 -1.953 1.320 RESID 141 (I): -2.961 0.001 -1.425 1.306 -0.577 -0.958 RESID 142 (T): -5.746 0.121 1.229 -2.694 1.511 -0.478 RESID 143 (G): -3.486 ----- 0.926 -0.346 ----- 0.353 RESID 144 (R): -0.881 -0.583 1.438 0.101 0.588 -0.472 RESID 145 (Y): 1.729 -0.147 3.844 -0.420 -2.714 1.131 RESID 146 (S): 0.174 -0.331 -0.620 1.699 -0.975 0.387 RESID 147 (N): -4.259 0.091 -2.188 -1.718 -0.985 0.380 RESID 148 (R): 2.127 -0.320 1.172 -0.491 0.405 -1.702 RESID 149 (L): 0.876 -0.564 -0.419 1.821 0.226 1.539 RESID 150 (Y): -2.432 0.362 -0.200 -2.074 1.395 0.237 RESID 151 (A): -6.832 0.502 2.280 0.696 0.007 -0.560 RESID 152 (Y): 1.540 -0.148 -1.096 0.596 3.636 -1.135 RESID 153 (E): 0.133 0.498 -0.148 -0.922 0.083 1.775 RESID 154 (P): ----- -0.150 -0.715 0.979 -0.095 ----- RESID 155 (A): -1.769 0.140 0.725 -0.114 0.150 -0.123 RESID 156 (D): -0.730 0.229 0.074 1.310 1.083 0.437 RESID 157 (T): -3.010 -0.235 0.193 0.791 -0.468 -0.077 RESID 158 (A): 0.011 0.023 0.778 0.901 -0.583 0.492 RESID 159 (L): 2.155 0.294 -0.812 -0.213 1.278 -0.085 RESID 160 (L): 0.895 0.052 -1.192 0.588 -0.628 1.200 RESID 161 (L): 1.002 0.049 -0.812 1.074 1.659 0.050 RESID 162 (D): -0.414 -0.084 1.540 1.027 -0.728 0.016 RESID 163 (N): 3.425 0.236 0.091 -1.223 -1.256 1.089 RESID 164 (M): 5.444 -0.388 0.479 1.569 2.806 0.215 RESID 165 (K): -3.246 -0.099 1.861 1.522 -0.298 0.325 RESID 166 (K): 4.085 -0.272 1.650 1.400 0.083 0.586 RESID 167 (A): 1.674 -0.675 -2.119 -0.006 -0.524 0.526 RESID 168 (L): -4.723 -0.483 0.685 -0.655 -0.173 -1.010 RESID 169 (K): 5.387 -0.129 -0.834 0.994 -2.337 -0.454 RESID 170 (L): -3.655 -0.278 2.567 -0.126 0.519 -0.088 RESID 171 (L): -8.022 -0.652 2.834 2.057 -4.038 0.657 RESID 172 (K): -2.853 -0.271 -1.164 -0.262 -0.112 0.001 RESID 173 (T): -0.187 -0.217 0.606 0.233 -0.417 0.096 RESID 174 (E): 1.902 -0.271 0.243 -0.422 -1.162 -0.351 DATA CS_STAT_INFO N RMS: 4.036 ppm Count: 105 Average Difference: 0.164 +/- 4.052 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 107 Average Difference: 0.029 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 1.694 ppm Count: 98 Average Difference: -0.019 +/- 1.702 ppm DATA CS_STAT_INFO CA RMS: 1.564 ppm Count: 112 Average Difference: 0.061 +/- 1.570 ppm DATA CS_STAT_INFO CB RMS: 1.768 ppm Count: 108 Average Difference: -0.034 +/- 1.776 ppm DATA CS_STAT_INFO HN RMS: 0.752 ppm Count: 105 Average Difference: -0.159 +/- 0.738 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 52 (L): N 120.529 120.529 121.390 -0.861 RESID 52 (L): HA 4.317 4.317 4.186 0.131 RESID 52 (L): CA 53.456 53.456 55.137 -1.681 RESID 52 (L): CB 42.494 42.494 41.754 0.740 RESID 52 (L): H 7.103 7.103 8.048 -0.945 RESID 53 (I): CB 36.458 36.458 37.889 -1.431 RESID 58 (Y): HA 4.359 4.359 4.127 0.232 RESID 58 (Y): C 176.387 176.387 177.501 -1.114 RESID 58 (Y): CA 59.597 59.597 60.776 -1.179 RESID 58 (Y): CB 38.572 38.572 37.485 1.087 RESID 59 (E): N 117.335 117.335 121.228 -3.893 RESID 59 (E): CA 60.871 60.871 59.458 1.413 RESID 59 (E): CB 28.494 28.494 28.369 0.125 RESID 59 (E): H 9.191 9.191 8.193 0.998 RESID 60 (A): N 120.861 120.861 121.028 -0.167 RESID 60 (A): CA 54.555 54.555 54.625 -0.070 RESID 60 (A): CB 18.528 18.528 18.048 0.480 RESID 60 (A): H 7.688 7.688 7.537 0.151 RESID 61 (A): N 123.402 123.402 122.267 1.135 RESID 61 (A): HA 3.900 3.900 4.035 -0.135 RESID 61 (A): CA 55.346 55.346 55.136 0.210 RESID 61 (A): CB 19.104 19.104 18.446 0.658 RESID 61 (A): H 8.225 8.225 7.563 0.662 RESID 62 (L): N 118.742 118.742 119.034 -0.292 RESID 62 (L): HA 3.700 3.700 3.976 -0.276 RESID 62 (L): C 171.911 171.911 179.163 -7.252 RESID 62 (L): CA 57.654 57.654 58.002 -0.348 RESID 62 (L): CB 41.905 41.905 41.484 0.421 RESID 62 (L): H 8.336 8.336 8.747 -0.411 RESID 63 (Y): N 117.594 117.594 120.156 -2.562 RESID 63 (Y): HA 4.007 4.007 4.006 0.001 RESID 63 (Y): C 179.075 179.075 177.781 1.294 RESID 63 (Y): CA 61.769 61.769 62.610 -0.841 RESID 63 (Y): CB 38.071 38.071 38.462 -0.391 RESID 63 (Y): H 7.279 7.279 7.817 -0.538 RESID 64 (K): N 121.077 121.077 118.306 2.771 RESID 64 (K): HA 3.663 3.663 4.007 -0.344 RESID 64 (K): C 176.394 176.394 179.331 -2.937 RESID 64 (K): CA 59.230 59.230 59.402 -0.172 RESID 64 (K): CB 32.573 32.573 31.714 0.859 RESID 64 (K): H 8.472 8.472 8.139 0.333 RESID 65 (S): N 117.933 117.933 115.530 2.403 RESID 65 (S): HA 4.160 4.160 4.253 -0.093 RESID 65 (S): C 176.518 176.518 176.240 0.278 RESID 65 (S): CA 61.706 61.706 62.567 -0.861 RESID 65 (S): CB 64.022 64.022 62.946 1.076 RESID 65 (S): H 8.500 8.500 8.566 -0.066 RESID 66 (K): N 117.248 117.248 122.542 -5.294 RESID 66 (K): HA 4.301 4.301 4.026 0.275 RESID 66 (K): C 179.721 179.721 179.106 0.615 RESID 66 (K): CA 59.165 59.165 59.381 -0.216 RESID 66 (K): CB 32.372 32.372 32.300 0.072 RESID 66 (K): H 8.020 8.020 8.418 -0.398 RESID 67 (T): N 109.772 109.772 113.059 -3.287 RESID 67 (T): HA 3.883 3.883 4.189 -0.306 RESID 67 (T): C 176.237 176.237 175.286 0.951 RESID 67 (T): CA 64.813 64.813 64.572 0.241 RESID 67 (T): CB 69.445 69.445 68.930 0.515 RESID 67 (T): H 7.844 7.844 7.760 0.084 RESID 68 (S): N 115.610 115.610 114.061 1.549 RESID 68 (S): HA 4.369 4.369 4.569 -0.200 RESID 68 (S): C 174.628 174.628 173.618 1.010 RESID 68 (S): CA 59.242 59.242 58.347 0.895 RESID 68 (S): CB 65.166 65.166 64.514 0.652 RESID 68 (S): H 8.047 8.047 7.467 0.580 RESID 69 (N): N 110.215 110.215 116.741 -6.526 RESID 69 (N): HA 4.181 4.181 4.423 -0.242 RESID 69 (N): C 173.253 173.253 174.377 -1.124 RESID 69 (N): CA 54.302 54.302 54.678 -0.376 RESID 69 (N): CB 38.506 38.506 37.083 1.423 RESID 69 (N): H 8.061 8.061 8.047 0.014 RESID 70 (K): N 117.312 117.312 121.464 -4.152 RESID 70 (K): HA 4.676 4.676 4.860 -0.184 RESID 70 (K): CA 53.385 53.385 53.463 -0.078 RESID 70 (K): CB 34.049 34.049 34.167 -0.118 RESID 70 (K): H 7.589 7.589 8.035 -0.446 RESID 71 (P): HA 4.371 4.371 4.582 -0.211 RESID 71 (P): C 172.189 172.189 175.819 -3.630 RESID 71 (P): CA 62.356 62.356 63.085 -0.729 RESID 71 (P): CB 31.785 31.785 32.311 -0.526 RESID 72 (L): N 122.894 122.894 120.325 2.569 RESID 72 (L): HA 5.392 5.392 4.789 0.603 RESID 72 (L): C 174.422 174.422 175.816 -1.394 RESID 72 (L): CA 52.656 52.656 54.039 -1.383 RESID 72 (L): CB 45.220 45.220 44.796 0.424 RESID 72 (L): H 8.936 8.936 8.123 0.813 RESID 73 (M): N 128.922 128.922 123.035 5.887 RESID 73 (M): C 172.488 172.488 174.979 -2.491 RESID 73 (M): CA 54.806 54.806 54.482 0.324 RESID 73 (M): CB 35.127 35.127 34.766 0.361 RESID 73 (M): H 8.965 8.965 8.605 0.360 RESID 74 (I): N 124.016 124.016 128.589 -4.573 RESID 74 (I): HA 4.819 4.819 4.225 0.594 RESID 74 (I): C 175.018 175.018 174.496 0.522 RESID 74 (I): CA 59.688 59.688 60.960 -1.272 RESID 74 (I): CB 40.407 40.407 38.178 2.229 RESID 74 (I): H 8.727 8.727 8.867 -0.140 RESID 75 (I): N 126.837 126.837 129.510 -2.673 RESID 75 (I): HA 4.038 4.038 4.255 -0.217 RESID 75 (I): C 175.282 175.282 173.879 1.403 RESID 75 (I): CA 60.408 60.408 60.733 -0.325 RESID 75 (I): CB 40.028 40.028 38.340 1.688 RESID 75 (I): H 8.587 8.587 8.478 0.109 RESID 76 (H): N 128.633 128.633 128.492 0.141 RESID 76 (H): CA 56.453 56.453 54.242 2.211 RESID 76 (H): CB 29.368 29.368 32.609 -3.241 RESID 76 (H): H 9.145 9.145 8.694 0.451 RESID 77 (H): HA 4.822 4.822 5.029 -0.207 RESID 77 (H): C 170.942 170.942 173.202 -2.260 RESID 77 (H): CA 54.441 54.441 54.257 0.184 RESID 77 (H): CB 34.768 34.768 31.455 3.313 RESID 78 (L): N 114.526 114.526 120.399 -5.873 RESID 78 (L): HA 4.540 4.540 4.553 -0.013 RESID 78 (L): C 177.855 177.855 175.397 2.458 RESID 78 (L): CA 54.020 54.020 54.175 -0.155 RESID 78 (L): CB 46.643 46.643 45.862 0.781 RESID 78 (L): H 7.077 7.077 8.202 -1.125 RESID 79 (D): N 123.675 123.675 124.207 -0.532 RESID 79 (D): HA 4.452 4.452 4.532 -0.080 RESID 79 (D): C 177.872 177.872 176.659 1.213 RESID 79 (D): CA 57.458 57.458 55.325 2.133 RESID 79 (D): CB 40.739 40.739 41.430 -0.691 RESID 79 (D): H 8.783 8.783 8.535 0.248 RESID 80 (E): N 115.578 115.578 118.813 -3.235 RESID 80 (E): HA 4.156 4.156 4.127 0.029 RESID 80 (E): C 175.108 175.108 176.426 -1.318 RESID 80 (E): CA 56.661 56.661 57.580 -0.919 RESID 80 (E): CB 28.604 28.604 29.762 -1.158 RESID 80 (E): H 9.146 9.146 8.203 0.943 RESID 81 (C): N 125.642 125.642 117.235 8.407 RESID 81 (C): HA 4.814 4.814 4.516 0.298 RESID 81 (C): C 175.453 175.453 173.076 2.377 RESID 81 (C): CA 56.298 56.298 57.004 -0.706 RESID 81 (C): CB 30.378 30.378 26.663 3.715 RESID 81 (C): H 7.146 7.146 7.891 -0.745 RESID 82 (P): HA 4.311 4.311 4.104 0.207 RESID 82 (P): CA 64.536 64.536 63.652 0.884 RESID 82 (P): CB 32.069 32.069 31.482 0.587 RESID 83 (H): N 124.416 124.416 123.024 1.392 RESID 83 (H): HA 4.511 4.511 4.343 0.168 RESID 83 (H): C 178.820 178.820 176.844 1.976 RESID 83 (H): CA 59.042 59.042 56.944 2.098 RESID 83 (H): CB 28.921 28.921 29.750 -0.829 RESID 83 (H): H 8.936 8.936 8.398 0.538 RESID 84 (S): N 129.973 129.973 120.196 9.777 RESID 84 (S): HA 4.152 4.152 4.079 0.073 RESID 84 (S): C 175.397 175.397 175.861 -0.464 RESID 84 (S): CA 63.873 63.873 61.329 2.544 RESID 84 (S): CB 65.516 65.516 62.467 3.049 RESID 84 (S): H 11.408 11.408 9.013 2.395 RESID 85 (Q): N 118.214 118.214 120.468 -2.254 RESID 85 (Q): HA 3.701 3.701 4.061 -0.360 RESID 85 (Q): C 178.213 178.213 177.895 0.318 RESID 85 (Q): CA 58.201 58.201 58.528 -0.327 RESID 85 (Q): CB 27.294 27.294 27.818 -0.524 RESID 85 (Q): H 8.192 8.192 8.257 -0.065 RESID 86 (A): N 121.790 121.790 122.461 -0.671 RESID 86 (A): HA 4.099 4.099 4.173 -0.074 RESID 86 (A): C 180.512 180.512 179.371 1.141 RESID 86 (A): CA 54.742 54.742 54.723 0.019 RESID 86 (A): CB 18.559 18.559 18.408 0.151 RESID 86 (A): H 7.748 7.748 8.289 -0.541 RESID 87 (L): N 118.528 118.528 119.321 -0.793 RESID 87 (L): HA 4.076 4.076 4.231 -0.155 RESID 87 (L): CA 57.266 57.266 57.392 -0.126 RESID 87 (L): CB 41.947 41.947 42.229 -0.282 RESID 87 (L): H 7.918 7.918 7.606 0.312 RESID 88 (K): N 120.398 120.398 118.750 1.648 RESID 88 (K): H 7.932 7.932 8.588 -0.656 RESID 89 (K): N 115.219 115.219 120.674 -5.455 RESID 89 (K): HA 3.790 3.790 4.129 -0.339 RESID 89 (K): C 178.614 178.614 178.840 -0.226 RESID 89 (K): CA 59.308 59.308 59.509 -0.201 RESID 89 (K): CB 32.530 32.530 32.475 0.055 RESID 89 (K): H 6.889 6.889 7.678 -0.789 RESID 90 (V): N 110.991 110.991 119.743 -8.752 RESID 90 (V): HA 4.049 4.049 3.797 0.252 RESID 90 (V): C 178.054 178.054 177.380 0.674 RESID 90 (V): CA 64.467 64.467 65.154 -0.687 RESID 90 (V): CB 31.625 31.625 31.370 0.255 RESID 90 (V): H 6.748 6.748 7.527 -0.779 RESID 91 (F): N 124.010 124.010 121.491 2.519 RESID 91 (F): HA 3.829 3.829 4.095 -0.266 RESID 91 (F): C 177.496 177.496 175.991 1.505 RESID 91 (F): CA 61.854 61.854 61.617 0.237 RESID 91 (F): CB 41.828 41.828 38.985 2.843 RESID 91 (F): H 8.722 8.722 7.815 0.907 RESID 92 (A): N 118.444 118.444 118.705 -0.261 RESID 92 (A): HA 4.185 4.185 4.060 0.125 RESID 92 (A): C 180.660 180.660 178.755 1.905 RESID 92 (A): CA 54.288 54.288 53.681 0.607 RESID 92 (A): CB 18.487 18.487 18.700 -0.213 RESID 92 (A): H 8.695 8.695 7.734 0.961 RESID 93 (E): N 112.263 112.263 117.986 -5.723 RESID 93 (E): HA 4.156 4.156 4.176 -0.020 RESID 93 (E): C 175.641 175.641 176.651 -1.010 RESID 93 (E): CA 55.883 55.883 57.524 -1.641 RESID 93 (E): CB 30.495 30.495 30.384 0.111 RESID 93 (E): H 7.108 7.108 7.838 -0.730 RESID 94 (N): N 120.422 120.422 118.673 1.749 RESID 94 (N): HA 4.590 4.590 4.788 -0.198 RESID 94 (N): C 174.151 174.151 175.310 -1.159 RESID 94 (N): CA 54.056 54.056 52.261 1.795 RESID 94 (N): CB 38.723 38.723 39.312 -0.589 RESID 94 (N): H 7.269 7.269 7.867 -0.598 RESID 95 (K): N 127.497 127.497 127.179 0.318 RESID 95 (K): HA 3.770 3.770 3.937 -0.167 RESID 95 (K): C 178.959 178.959 177.839 1.120 RESID 95 (K): CA 59.337 59.337 59.351 -0.014 RESID 95 (K): CB 32.170 32.170 32.489 -0.319 RESID 95 (K): H 8.672 8.672 8.894 -0.222 RESID 96 (E): N 119.409 119.409 119.501 -0.092 RESID 96 (E): HA 3.984 3.984 4.059 -0.075 RESID 96 (E): C 179.574 179.574 179.021 0.553 RESID 96 (E): CA 59.955 59.955 59.090 0.865 RESID 96 (E): CB 29.246 29.246 29.561 -0.315 RESID 96 (E): H 7.988 7.988 7.819 0.169 RESID 97 (I): N 122.621 122.621 120.936 1.685 RESID 97 (I): HA 3.224 3.224 3.767 -0.543 RESID 97 (I): C 177.158 177.158 177.988 -0.830 RESID 97 (I): CA 65.787 65.787 65.096 0.691 RESID 97 (I): CB 37.710 37.710 37.916 -0.206 RESID 97 (I): H 8.484 8.484 8.210 0.274 RESID 98 (Q): N 115.619 115.619 119.051 -3.432 RESID 98 (Q): HA 3.481 3.481 3.137 0.344 RESID 98 (Q): C 178.097 178.097 177.860 0.237 RESID 98 (Q): CA 58.601 58.601 59.019 -0.418 RESID 98 (Q): CB 28.834 28.834 28.223 0.611 RESID 98 (Q): H 8.046 8.046 7.709 0.337 RESID 99 (K): N 116.464 116.464 119.999 -3.535 RESID 99 (K): HA 4.125 4.125 3.954 0.171 RESID 99 (K): C 179.740 179.740 179.089 0.651 RESID 99 (K): CA 57.955 57.955 59.439 -1.484 RESID 99 (K): CB 32.054 32.054 32.215 -0.161 RESID 99 (K): H 7.578 7.578 7.772 -0.194 RESID 100 (L): N 122.576 122.576 119.803 2.773 RESID 100 (L): HA 4.128 4.128 4.097 0.031 RESID 100 (L): C 178.481 178.481 178.455 0.026 RESID 100 (L): CA 57.044 57.044 58.277 -1.233 RESID 100 (L): CB 41.883 41.883 42.061 -0.178 RESID 100 (L): H 7.916 7.916 7.759 0.157 RESID 101 (A): N 119.534 119.534 119.579 -0.045 RESID 101 (A): HA 3.810 3.810 4.253 -0.443 RESID 101 (A): C 177.520 177.520 180.046 -2.526 RESID 101 (A): CA 54.772 54.772 54.894 -0.122 RESID 101 (A): CB 17.737 17.737 18.581 -0.844 RESID 101 (A): H 8.511 8.511 7.664 0.847 RESID 102 (E): N 113.081 113.081 118.793 -5.712 RESID 102 (E): HA 4.113 4.113 4.067 0.046 RESID 102 (E): C 178.295 178.295 177.826 0.469 RESID 102 (E): CA 58.285 58.285 58.910 -0.625 RESID 102 (E): CB 29.952 29.952 29.379 0.573 RESID 102 (E): H 7.039 7.039 8.320 -1.281 RESID 103 (Q): N 116.244 116.244 116.474 -0.230 RESID 103 (Q): HA 4.107 4.107 4.072 0.035 RESID 103 (Q): C 173.173 173.173 175.575 -2.402 RESID 103 (Q): CA 56.094 56.094 56.950 -0.856 RESID 103 (Q): CB 28.703 28.703 29.253 -0.550 RESID 103 (Q): H 8.167 8.167 7.602 0.565 RESID 104 (F): N 116.822 116.822 116.472 0.350 RESID 104 (F): HA 4.645 4.645 4.697 -0.052 RESID 104 (F): C 177.346 177.346 175.221 2.125 RESID 104 (F): CA 57.254 57.254 56.887 0.367 RESID 104 (F): CB 40.897 40.897 41.683 -0.786 RESID 104 (F): H 7.633 7.633 7.348 0.285 RESID 105 (V): N 120.799 120.799 120.114 0.685 RESID 105 (V): HA 3.867 3.867 4.394 -0.527 RESID 105 (V): C 174.191 174.191 174.894 -0.703 RESID 105 (V): CA 63.450 63.450 61.605 1.845 RESID 105 (V): CB 31.566 31.566 32.670 -1.104 RESID 105 (V): H 8.943 8.943 8.776 0.167 RESID 106 (L): N 129.105 129.105 121.331 7.774 RESID 106 (L): HA 4.850 4.850 4.795 0.055 RESID 106 (L): CA 53.854 53.854 53.901 -0.047 RESID 106 (L): CB 44.478 44.478 44.612 -0.134 RESID 106 (L): H 8.432 8.432 8.326 0.106 RESID 107 (L): N 123.682 123.682 121.010 2.672 RESID 107 (L): H 8.298 8.298 8.175 0.123 RESID 108 (N): N 125.520 125.520 116.201 9.319 RESID 108 (N): CA 51.631 51.631 55.123 -3.492 RESID 108 (N): CB 41.484 41.484 38.306 3.178 RESID 108 (N): H 9.761 9.761 8.534 1.227 RESID 109 (L): N 122.070 122.070 116.056 6.014 RESID 109 (L): H 8.563 8.563 8.936 -0.373 RESID 110 (V): HA 5.100 5.100 4.121 0.979 RESID 110 (V): CA 59.157 59.157 63.716 -4.559 RESID 111 (Y): N 120.641 120.641 121.408 -0.767 RESID 111 (Y): HA 4.569 4.569 4.487 0.082 RESID 111 (Y): C 175.393 175.393 175.658 -0.265 RESID 111 (Y): CA 57.736 57.736 58.004 -0.268 RESID 111 (Y): CB 39.426 39.426 39.729 -0.303 RESID 111 (Y): H 8.255 8.255 8.057 0.198 RESID 114 (T): HA 4.180 4.180 4.085 0.095 RESID 114 (T): CA 61.295 61.295 62.659 -1.364 RESID 114 (T): CB 68.683 68.683 69.334 -0.651 RESID 115 (D): N 121.026 121.026 125.426 -4.400 RESID 115 (D): C 177.959 177.959 177.013 0.946 RESID 115 (D): CA 53.276 53.276 53.948 -0.672 RESID 115 (D): H 7.746 7.746 8.351 -0.605 RESID 116 (K): N 129.056 129.056 125.981 3.075 RESID 116 (K): HA 3.828 3.828 4.149 -0.321 RESID 116 (K): C 179.118 179.118 177.015 2.103 RESID 116 (K): CA 57.957 57.957 57.754 0.203 RESID 116 (K): CB 31.273 31.273 32.353 -1.080 RESID 116 (K): H 8.873 8.873 8.661 0.212 RESID 117 (H): N 116.887 116.887 120.198 -3.311 RESID 117 (H): HA 4.290 4.290 4.446 -0.156 RESID 117 (H): C 175.622 175.622 176.732 -1.110 RESID 117 (H): CA 57.865 57.865 58.221 -0.356 RESID 117 (H): CB 27.704 27.704 30.117 -2.413 RESID 117 (H): H 8.707 8.707 7.709 0.998 RESID 118 (L): N 113.733 113.733 119.878 -6.145 RESID 118 (L): HA 4.290 4.290 4.190 0.100 RESID 118 (L): C 175.949 175.949 176.218 -0.269 RESID 118 (L): CA 53.982 53.982 56.421 -2.439 RESID 118 (L): CB 41.734 41.734 42.747 -1.013 RESID 118 (L): H 7.332 7.332 8.632 -1.300 RESID 119 (S): N 111.979 111.979 110.699 1.280 RESID 119 (S): HA 4.632 4.632 5.005 -0.373 RESID 119 (S): C 173.830 173.830 172.768 1.062 RESID 119 (S): CA 55.581 55.581 56.155 -0.574 RESID 119 (S): CB 62.367 62.367 63.722 -1.355 RESID 119 (S): H 7.268 7.268 7.577 -0.309 RESID 120 (P): HA 4.384 4.384 4.411 -0.027 RESID 120 (P): C 177.881 177.881 176.603 1.278 RESID 120 (P): CA 65.292 65.292 64.115 1.177 RESID 120 (P): CB 31.942 31.942 31.964 -0.022 RESID 121 (D): N 117.614 117.614 120.676 -3.062 RESID 121 (D): HA 4.960 4.960 4.521 0.439 RESID 121 (D): C 174.734 174.734 175.694 -0.960 RESID 121 (D): CA 51.999 51.999 52.901 -0.902 RESID 121 (D): CB 40.327 40.327 38.680 1.647 RESID 121 (D): H 8.882 8.882 8.211 0.671 RESID 122 (G): N 106.815 106.815 106.905 -0.090 RESID 122 (G): C 173.401 173.401 173.701 -0.300 RESID 122 (G): CA 43.814 43.814 44.140 -0.326 RESID 122 (G): H 6.973 6.973 7.733 -0.760 RESID 123 (Q): N 118.319 118.319 121.647 -3.328 RESID 123 (Q): HA 3.984 3.984 4.304 -0.320 RESID 123 (Q): C 174.141 174.141 174.325 -0.184 RESID 123 (Q): CA 54.717 54.717 54.944 -0.227 RESID 123 (Q): CB 27.267 27.267 29.367 -2.100 RESID 123 (Q): H 8.224 8.224 7.794 0.430 RESID 124 (Y): N 117.220 117.220 115.629 1.591 RESID 124 (Y): HA 4.596 4.596 4.928 -0.332 RESID 124 (Y): C 173.402 173.402 174.547 -1.145 RESID 124 (Y): CA 54.672 54.672 54.437 0.235 RESID 124 (Y): CB 38.970 38.970 38.663 0.307 RESID 124 (Y): H 5.954 5.954 6.699 -0.745 RESID 125 (V): N 109.249 109.249 121.344 -12.095 RESID 125 (V): HA 4.572 4.572 4.399 0.173 RESID 125 (V): C 173.254 173.254 176.335 -3.081 RESID 125 (V): CA 57.982 57.982 60.547 -2.565 RESID 125 (V): CB 35.376 35.376 32.164 3.212 RESID 125 (V): H 8.303 8.303 8.439 -0.136 RESID 127 (R): HA 5.178 5.178 4.797 0.381 RESID 127 (R): CA 55.689 55.689 54.695 0.994 RESID 128 (I): N 127.696 127.696 122.440 5.256 RESID 128 (I): HA 5.088 5.088 4.922 0.166 RESID 128 (I): CA 61.063 61.063 60.918 0.145 RESID 128 (I): CB 39.101 39.101 38.283 0.818 RESID 128 (I): H 9.099 9.099 7.815 1.284 RESID 129 (M): N 122.683 122.683 124.083 -1.400 RESID 129 (M): C 174.006 174.006 174.167 -0.161 RESID 129 (M): CA 51.503 51.503 53.696 -2.193 RESID 129 (M): CB 34.764 34.764 37.350 -2.586 RESID 129 (M): H 8.496 8.496 8.651 -0.155 RESID 130 (F): N 118.014 118.014 121.289 -3.275 RESID 130 (F): HA 5.589 5.589 5.345 0.244 RESID 130 (F): C 174.811 174.811 172.892 1.919 RESID 130 (F): CA 56.432 56.432 57.032 -0.600 RESID 130 (F): CB 41.941 41.941 41.575 0.366 RESID 130 (F): H 8.573 8.573 8.381 0.192 RESID 131 (V): N 122.847 122.847 124.363 -1.516 RESID 131 (V): HA 4.337 4.337 3.986 0.351 RESID 131 (V): C 174.303 174.303 173.307 0.996 RESID 131 (V): CA 61.405 61.405 60.504 0.901 RESID 131 (V): CB 34.679 34.679 36.528 -1.849 RESID 131 (V): H 9.855 9.855 7.925 1.930 RESID 132 (D): N 128.042 128.042 120.410 7.632 RESID 132 (D): HA 4.883 4.883 4.862 0.021 RESID 132 (D): C 174.958 174.958 173.843 1.115 RESID 132 (D): CA 53.082 53.082 51.786 1.296 RESID 132 (D): CB 45.484 45.484 44.631 0.853 RESID 132 (D): H 8.399 8.399 8.102 0.297 RESID 133 (P): HA 4.566 4.566 4.330 0.236 RESID 133 (P): C 175.650 175.650 177.018 -1.368 RESID 133 (P): CA 65.207 65.207 64.972 0.235 RESID 133 (P): CB 31.858 31.858 32.232 -0.374 RESID 134 (S): N 111.171 111.171 112.311 -1.140 RESID 134 (S): HA 4.122 4.122 4.333 -0.211 RESID 134 (S): C 175.303 175.303 176.202 -0.899 RESID 134 (S): CA 60.237 60.237 60.535 -0.298 RESID 134 (S): CB 64.471 64.471 63.946 0.525 RESID 134 (S): H 8.154 8.154 8.296 -0.142 RESID 135 (L): N 118.112 118.112 120.572 -2.460 RESID 135 (L): HA 3.683 3.683 4.210 -0.527 RESID 135 (L): C 175.886 175.886 176.625 -0.739 RESID 135 (L): CA 56.548 56.548 56.718 -0.170 RESID 135 (L): CB 36.922 36.922 42.408 -5.486 RESID 135 (L): H 9.194 9.194 9.228 -0.034 RESID 136 (T): N 116.048 116.048 109.410 6.638 RESID 136 (T): HA 4.191 4.191 3.915 0.276 RESID 136 (T): C 173.771 173.771 173.936 -0.165 RESID 136 (T): CA 62.123 62.123 63.033 -0.910 RESID 136 (T): CB 70.407 70.407 68.124 2.283 RESID 136 (T): H 7.022 7.022 7.572 -0.550 RESID 137 (V): N 129.098 129.098 122.308 6.790 RESID 137 (V): HA 3.874 3.874 3.902 -0.028 RESID 137 (V): C 177.079 177.079 176.304 0.775 RESID 137 (V): CA 64.163 64.163 61.955 2.208 RESID 137 (V): CB 31.858 31.858 31.352 0.506 RESID 137 (V): H 9.039 9.039 8.291 0.748 RESID 138 (R): N 128.421 128.421 128.934 -0.513 RESID 138 (R): HA 4.724 4.724 4.436 0.288 RESID 138 (R): C 177.315 177.315 175.715 1.600 RESID 138 (R): CA 50.845 50.845 54.876 -4.031 RESID 138 (R): CB 25.210 25.210 31.334 -6.124 RESID 138 (R): H 9.355 9.355 8.832 0.523 RESID 139 (A): N 130.638 130.638 121.287 9.351 RESID 139 (A): HA 4.128 4.128 4.695 -0.567 RESID 139 (A): C 170.819 170.819 176.761 -5.942 RESID 139 (A): CA 53.517 53.517 51.971 1.546 RESID 139 (A): CB 18.047 18.047 20.462 -2.415 RESID 139 (A): H 8.340 8.340 8.486 -0.146 RESID 140 (D): N 113.599 113.599 119.060 -5.461 RESID 140 (D): HA 4.356 4.356 4.699 -0.343 RESID 140 (D): C 175.173 175.173 175.725 -0.552 RESID 140 (D): CA 54.097 54.097 55.227 -1.130 RESID 140 (D): CB 39.219 39.219 41.304 -2.085 RESID 140 (D): H 9.653 9.653 8.613 1.040 RESID 141 (I): N 122.867 122.867 120.495 2.372 RESID 141 (I): HA 4.332 4.332 4.352 -0.020 RESID 141 (I): C 174.778 174.778 174.887 -0.109 RESID 141 (I): CA 62.464 62.464 60.532 1.932 RESID 141 (I): CB 36.210 36.210 40.087 -3.877 RESID 141 (I): H 7.541 7.541 7.615 -0.074 RESID 142 (T): N 117.525 117.525 120.152 -2.627 RESID 142 (T): HA 4.721 4.721 5.316 -0.595 RESID 142 (T): C 175.898 175.898 174.417 1.481 RESID 142 (T): CA 59.199 59.199 59.520 -0.321 RESID 142 (T): CB 71.817 71.817 70.543 1.274 RESID 142 (T): H 7.816 7.816 8.430 -0.614 RESID 143 (G): N 109.853 109.853 113.157 -3.304 RESID 143 (G): C 174.389 174.389 172.564 1.825 RESID 143 (G): CA 44.291 44.291 44.885 -0.593 RESID 143 (G): H 8.891 8.891 8.140 0.751 RESID 144 (R): N 116.076 116.076 119.016 -2.940 RESID 144 (R): HA 4.006 4.006 4.013 -0.007 RESID 144 (R): C 176.521 176.521 173.734 2.787 RESID 144 (R): CA 55.989 55.989 54.635 1.354 RESID 144 (R): CB 30.851 30.851 31.032 -0.181 RESID 144 (R): H 8.108 8.108 7.873 0.235 RESID 145 (Y): N 123.010 123.010 119.163 3.847 RESID 145 (Y): HA 4.506 4.506 4.867 -0.361 RESID 145 (Y): C 178.395 178.395 175.561 2.834 RESID 145 (Y): CA 57.217 57.217 57.323 -0.106 RESID 145 (Y): CB 37.232 37.232 37.836 -0.604 RESID 145 (Y): H 8.825 8.825 8.230 0.595 RESID 146 (S): N 120.152 120.152 117.374 2.778 RESID 146 (S): HA 3.948 3.948 4.234 -0.286 RESID 146 (S): C 174.939 174.939 175.325 -0.386 RESID 146 (S): CA 60.850 60.850 59.946 0.904 RESID 146 (S): CB 62.776 62.776 63.523 -0.746 RESID 146 (S): H 8.616 8.616 8.521 0.095 RESID 147 (N): N 116.146 116.146 113.780 2.366 RESID 147 (N): HA 4.558 4.558 4.680 -0.122 RESID 147 (N): C 173.693 173.693 173.337 0.356 RESID 147 (N): CA 53.209 53.209 53.833 -0.624 RESID 147 (N): CB 37.534 37.534 38.233 -0.699 RESID 147 (N): H 8.374 8.374 8.304 0.070 RESID 148 (R): N 121.673 121.673 119.898 1.775 RESID 148 (R): HA 4.226 4.226 4.554 -0.328 RESID 148 (R): C 176.358 176.358 174.102 2.256 RESID 148 (R): CA 55.251 55.251 55.700 -0.449 RESID 148 (R): CB 30.973 30.973 31.347 -0.374 RESID 148 (R): H 6.782 6.782 7.606 -0.824 RESID 149 (L): N 125.966 125.966 122.653 3.313 RESID 149 (L): HA 3.776 3.776 4.519 -0.743 RESID 149 (L): C 175.787 175.787 176.026 -0.239 RESID 149 (L): CA 57.640 57.640 55.431 2.209 RESID 149 (L): CB 43.153 43.153 43.192 -0.039 RESID 149 (L): H 9.976 9.976 8.686 1.290 RESID 150 (Y): N 115.137 115.137 118.427 -3.290 RESID 150 (Y): HA 4.947 4.947 4.558 0.389 RESID 150 (Y): C 174.449 174.449 174.978 -0.529 RESID 150 (Y): CA 55.986 55.986 58.054 -2.068 RESID 150 (Y): CB 38.660 38.660 37.900 0.760 RESID 150 (Y): H 8.272 8.272 8.113 0.159 RESID 151 (A): N 121.349 121.349 129.122 -7.773 RESID 151 (A): HA 5.086 5.086 4.571 0.515 RESID 151 (A): C 177.541 177.541 175.469 2.072 RESID 151 (A): CA 51.614 51.614 50.917 0.697 RESID 151 (A): CB 21.262 21.262 21.251 0.011 RESID 151 (A): H 7.515 7.515 8.076 -0.561 RESID 152 (Y): N 115.287 115.287 113.458 1.829 RESID 152 (Y): HA 4.693 4.693 4.766 -0.073 RESID 152 (Y): C 173.749 173.749 175.261 -1.512 RESID 152 (Y): CA 58.142 58.142 56.590 1.552 RESID 152 (Y): CB 42.827 42.827 39.132 3.695 RESID 152 (Y): H 6.916 6.916 7.746 -0.830 RESID 153 (E): N 122.624 122.624 122.315 0.309 RESID 153 (E): HA 4.951 4.951 4.511 0.440 RESID 153 (E): C 175.895 175.895 176.430 -0.535 RESID 153 (E): CA 54.029 54.029 55.439 -1.410 RESID 153 (E): CB 29.513 29.513 29.637 -0.124 RESID 153 (E): H 9.508 9.508 7.942 1.566 RESID 154 (P): HA 4.119 4.119 4.225 -0.106 RESID 154 (P): C 176.457 176.457 177.487 -1.030 RESID 154 (P): CA 66.240 66.240 65.444 0.796 RESID 154 (P): CB 31.682 31.682 31.837 -0.155 RESID 155 (A): N 114.721 114.721 117.753 -3.032 RESID 155 (A): HA 4.372 4.372 4.132 0.240 RESID 155 (A): C 178.528 178.528 178.450 0.078 RESID 155 (A): CA 53.148 53.148 54.032 -0.884 RESID 155 (A): CB 18.782 18.782 18.624 0.158 RESID 155 (A): H 7.697 7.697 8.400 -0.703 RESID 156 (D): N 117.502 117.502 118.447 -0.945 RESID 156 (D): HA 5.154 5.154 4.807 0.347 RESID 156 (D): C 176.756 176.756 176.828 -0.072 RESID 156 (D): CA 54.742 54.742 54.480 0.263 RESID 156 (D): CB 42.326 42.326 40.417 1.909 RESID 156 (D): H 8.493 8.493 7.951 0.542 RESID 157 (T): N 111.372 111.372 111.550 -0.178 RESID 157 (T): HA 3.738 3.738 4.235 -0.497 RESID 157 (T): C 176.023 176.023 175.891 0.132 RESID 157 (T): CA 66.673 66.673 64.788 1.885 RESID 157 (T): CB 67.967 67.967 68.814 -0.846 RESID 157 (T): H 7.428 7.428 7.612 -0.184 RESID 158 (A): N 123.853 123.853 124.948 -1.095 RESID 158 (A): HA 4.133 4.133 4.151 -0.018 RESID 158 (A): C 179.987 179.987 179.032 0.955 RESID 158 (A): CA 55.545 55.545 54.873 0.672 RESID 158 (A): CB 17.458 17.458 18.087 -0.629 RESID 158 (A): H 8.663 8.663 7.994 0.669 RESID 159 (L): N 121.199 121.199 119.264 1.935 RESID 159 (L): HA 4.229 4.229 4.130 0.099 RESID 159 (L): C 178.342 178.342 178.478 -0.136 RESID 159 (L): CA 57.329 57.329 56.827 0.502 RESID 159 (L): CB 41.956 41.956 42.209 -0.253 RESID 159 (L): H 7.444 7.444 7.794 -0.350 RESID 160 (L): N 119.836 119.836 121.164 -1.328 RESID 160 (L): HA 3.963 3.963 4.035 -0.072 RESID 160 (L): C 178.168 178.168 178.775 -0.607 RESID 160 (L): CA 58.475 58.475 57.790 0.685 RESID 160 (L): CB 40.915 40.915 40.971 -0.056 RESID 160 (L): H 8.430 8.430 7.962 0.468 RESID 161 (L): N 120.046 120.046 119.469 0.577 RESID 161 (L): HA 4.000 4.000 4.067 -0.067 RESID 161 (L): C 178.848 178.848 178.652 0.196 RESID 161 (L): CA 58.524 58.524 58.025 0.499 RESID 161 (L): CB 42.005 42.005 41.215 0.790 RESID 161 (L): H 8.127 8.127 8.143 -0.016 RESID 162 (D): N 119.057 119.057 117.563 1.494 RESID 162 (D): HA 4.267 4.267 4.396 -0.129 RESID 162 (D): C 179.299 179.299 178.289 1.010 RESID 162 (D): CA 57.699 57.699 57.320 0.379 RESID 162 (D): CB 40.564 40.564 40.998 -0.434 RESID 162 (D): H 7.872 7.872 7.467 0.405 RESID 163 (N): N 122.268 122.268 118.886 3.382 RESID 163 (N): HA 4.423 4.423 4.400 0.023 RESID 163 (N): C 177.256 177.256 177.462 -0.206 RESID 163 (N): CA 54.502 54.502 56.054 -1.552 RESID 163 (N): CB 36.821 36.821 38.714 -1.893 RESID 163 (N): H 8.711 8.711 8.359 0.352 RESID 164 (M): N 122.448 122.448 117.888 4.560 RESID 164 (M): HA 3.583 3.583 4.240 -0.657 RESID 164 (M): C 178.272 178.272 177.871 0.401 RESID 164 (M): CA 59.617 59.617 59.365 0.252 RESID 164 (M): CB 34.481 34.481 32.426 2.055 RESID 164 (M): H 8.704 8.704 8.624 0.080 RESID 165 (K): N 117.243 117.243 118.720 -1.477 RESID 165 (K): HA 3.869 3.869 4.016 -0.147 RESID 165 (K): C 180.050 180.050 178.203 1.847 RESID 165 (K): CA 60.517 60.517 58.747 1.770 RESID 165 (K): CB 31.836 31.836 31.890 -0.054 RESID 165 (K): H 7.767 7.767 7.440 0.327 RESID 166 (K): N 120.486 120.486 117.998 2.488 RESID 166 (K): HA 3.853 3.853 4.077 -0.224 RESID 166 (K): C 179.232 179.232 179.059 0.173 RESID 166 (K): CA 60.171 60.171 58.130 2.041 RESID 166 (K): CB 32.783 32.783 32.259 0.524 RESID 166 (K): H 7.914 7.914 7.821 0.093 RESID 167 (A): N 122.426 122.426 121.290 1.136 RESID 167 (A): HA 3.625 3.625 4.344 -0.719 RESID 167 (A): C 177.616 177.616 179.938 -2.322 RESID 167 (A): CA 54.246 54.246 53.888 0.358 RESID 167 (A): CB 18.261 18.261 18.301 -0.040 RESID 167 (A): H 7.801 7.801 8.317 -0.516 RESID 168 (L): N 113.735 113.735 118.477 -4.742 RESID 168 (L): HA 3.747 3.747 3.698 0.049 RESID 168 (L): C 177.322 177.322 175.897 1.425 RESID 168 (L): CA 55.892 55.892 56.028 -0.136 RESID 168 (L): CB 42.159 42.159 41.819 0.340 RESID 168 (L): H 7.010 7.010 7.596 -0.586 RESID 169 (K): N 123.034 123.034 116.187 6.847 RESID 169 (K): HA 4.331 4.331 3.867 0.464 RESID 169 (K): C 174.307 174.307 173.990 0.317 RESID 169 (K): CA 55.382 55.382 55.166 0.216 RESID 169 (K): CB 29.718 29.718 33.929 -4.211 RESID 169 (K): H 7.202 7.202 7.204 -0.002 RESID 170 (L): N 120.490 120.490 117.669 2.821 RESID 170 (L): HA 3.980 3.980 4.952 -0.972 RESID 170 (L): C 178.427 178.427 174.678 3.749 RESID 170 (L): CA 54.884 54.884 54.550 0.334 RESID 170 (L): CB 40.903 40.903 45.303 -4.400 RESID 170 (L): H 7.334 7.334 7.223 0.111 RESID 171 (L): N 120.084 120.084 122.416 -2.332 RESID 171 (L): HA 4.040 4.040 4.600 -0.560 RESID 171 (L): C 178.231 178.231 176.528 1.703 RESID 171 (L): CA 55.750 55.750 55.870 -0.119 RESID 171 (L): CB 41.734 41.734 44.301 -2.567 RESID 171 (L): H 8.614 8.614 8.848 -0.234 RESID 172 (K): N 121.059 121.059 117.960 3.099 RESID 172 (K): HA 4.333 4.333 4.716 -0.383 RESID 172 (K): C 174.388 174.388 175.576 -1.188 RESID 172 (K): CA 55.903 55.903 55.863 0.040 RESID 172 (K): CB 32.681 32.681 34.359 -1.678 RESID 172 (K): H 8.468 8.468 8.159 0.309 RESID 173 (T): N 116.267 116.267 114.686 1.581 RESID 173 (T): HA 4.261 4.261 4.485 -0.224 RESID 173 (T): C 174.267 174.267 174.069 0.198 RESID 173 (T): CA 61.867 61.867 61.189 0.678 RESID 173 (T): CB 69.848 69.848 69.526 0.322 RESID 173 (T): H 8.095 8.095 8.476 -0.381 RESID 174 (E): N 123.648 123.648 120.968 2.680 RESID 174 (E): HA 4.288 4.288 4.582 -0.294 RESID 174 (E): C 175.178 175.178 175.149 0.029 RESID 174 (E): CA 56.205 56.205 55.174 1.031 RESID 174 (E): CB 30.353 30.353 30.917 -0.564 RESID 174 (E): H 8.293 8.293 7.973 0.320 N HA C CA CB H RESID 53 (I): ----- ----- ----- ----- -1.431 ----- RESID 58 (Y): ----- 0.232 -1.114 -1.179 1.087 ----- RESID 59 (E): -3.893 ----- ----- 1.413 0.125 0.998 RESID 60 (A): -0.167 ----- ----- -0.070 0.480 0.151 RESID 61 (A): 1.135 -0.135 ----- 0.210 0.658 0.662 RESID 62 (L): -0.292 -0.276 -7.252 -0.348 0.421 -0.411 RESID 63 (Y): -2.562 0.001 1.294 -0.841 -0.391 -0.538 RESID 64 (K): 2.771 -0.344 -2.937 -0.172 0.859 0.333 RESID 65 (S): 2.403 -0.093 0.278 -0.861 1.076 -0.066 RESID 66 (K): -5.294 0.275 0.615 -0.216 0.072 -0.398 RESID 67 (T): -3.287 -0.306 0.951 0.241 0.515 0.084 RESID 68 (S): 1.549 -0.200 1.010 0.895 0.652 0.580 RESID 69 (N): -6.526 -0.242 -1.124 -0.376 1.423 0.014 RESID 70 (K): -4.152 -0.184 ----- -0.078 -0.118 -0.446 RESID 71 (P): ----- -0.211 -3.630 -0.729 -0.526 ----- RESID 72 (L): 2.569 0.603 -1.394 -1.383 0.424 0.813 RESID 73 (M): 5.887 ----- -2.491 0.324 0.361 0.360 RESID 74 (I): -4.573 0.594 0.522 -1.272 2.229 -0.140 RESID 75 (I): -2.673 -0.217 1.403 -0.325 1.688 0.109 RESID 76 (H): 0.141 ----- ----- 2.211 -3.241 0.451 RESID 77 (H): ----- -0.207 -2.260 0.184 3.313 ----- RESID 78 (L): -5.873 -0.013 2.458 -0.155 0.781 -1.125 RESID 79 (D): -0.532 -0.080 1.213 2.133 -0.691 0.248 RESID 80 (E): -3.235 0.029 -1.318 -0.919 -1.158 0.943 RESID 81 (C): 8.407 0.298 2.377 -0.706 3.715 -0.745 RESID 82 (P): ----- 0.207 ----- 0.884 0.587 ----- RESID 83 (H): 1.392 0.168 1.976 2.098 -0.829 0.538 RESID 84 (S): 9.777 0.073 -0.464 2.544 3.049 2.395 RESID 85 (Q): -2.254 -0.360 0.318 -0.327 -0.524 -0.065 RESID 86 (A): -0.671 -0.074 1.141 0.019 0.151 -0.541 RESID 87 (L): -0.793 -0.155 ----- -0.126 -0.282 0.312 RESID 88 (K): 1.648 ----- ----- ----- ----- -0.656 RESID 89 (K): -5.455 -0.339 -0.226 -0.201 0.055 -0.789 RESID 90 (V): -8.752 0.252 0.674 -0.687 0.255 -0.779 RESID 91 (F): 2.519 -0.266 1.505 0.237 2.843 0.907 RESID 92 (A): -0.261 0.125 1.905 0.607 -0.213 0.961 RESID 93 (E): -5.723 -0.020 -1.010 -1.641 0.111 -0.730 RESID 94 (N): 1.749 -0.198 -1.159 1.795 -0.589 -0.598 RESID 95 (K): 0.318 -0.167 1.120 -0.014 -0.319 -0.222 RESID 96 (E): -0.092 -0.075 0.553 0.865 -0.315 0.169 RESID 97 (I): 1.685 -0.543 -0.830 0.691 -0.206 0.274 RESID 98 (Q): -3.432 0.344 0.237 -0.418 0.611 0.337 RESID 99 (K): -3.535 0.171 0.651 -1.484 -0.161 -0.194 RESID 100 (L): 2.773 0.031 0.026 -1.233 -0.178 0.157 RESID 101 (A): -0.045 -0.443 -2.526 -0.122 -0.844 0.847 RESID 102 (E): -5.712 0.046 0.469 -0.625 0.573 -1.281 RESID 103 (Q): -0.230 0.035 -2.402 -0.856 -0.550 0.565 RESID 104 (F): 0.350 -0.052 2.125 0.367 -0.786 0.285 RESID 105 (V): 0.685 -0.527 -0.703 1.845 -1.104 0.167 RESID 106 (L): 7.774 0.055 ----- -0.047 -0.134 0.106 RESID 107 (L): 2.672 ----- ----- ----- ----- 0.123 RESID 108 (N): 9.319 ----- ----- -3.492 3.178 1.227 RESID 109 (L): 6.014 ----- ----- ----- ----- -0.373 RESID 110 (V): ----- 0.979 ----- -4.559 ----- ----- RESID 111 (Y): -0.767 0.082 -0.265 -0.268 -0.303 0.198 RESID 114 (T): ----- 0.095 ----- -1.364 -0.651 ----- RESID 115 (D): -4.400 ----- 0.946 -0.672 ----- -0.605 RESID 116 (K): 3.075 -0.321 2.103 0.203 -1.080 0.212 RESID 117 (H): -3.311 -0.156 -1.110 -0.356 -2.413 0.998 RESID 118 (L): -6.145 0.100 -0.269 -2.439 -1.013 -1.300 RESID 119 (S): 1.280 -0.373 1.062 -0.574 -1.355 -0.309 RESID 120 (P): ----- -0.027 1.278 1.177 -0.022 ----- RESID 121 (D): -3.062 0.439 -0.960 -0.902 1.647 0.671 RESID 122 (G): -0.090 ----- -0.300 -0.326 ----- -0.760 RESID 123 (Q): -3.328 -0.320 -0.184 -0.227 -2.100 0.430 RESID 124 (Y): 1.591 -0.332 -1.145 0.235 0.307 -0.745 RESID 125 (V): -12.095 0.173 -3.081 -2.565 3.212 -0.136 RESID 127 (R): ----- 0.381 ----- 0.994 ----- ----- RESID 128 (I): 5.256 0.166 ----- 0.145 0.818 1.284 RESID 129 (M): -1.400 ----- -0.161 -2.193 -2.586 -0.155 RESID 130 (F): -3.275 0.244 1.919 -0.600 0.366 0.192 RESID 131 (V): -1.516 0.351 0.996 0.901 -1.849 1.930 RESID 132 (D): 7.632 0.021 1.115 1.296 0.853 0.297 RESID 133 (P): ----- 0.236 -1.368 0.235 -0.374 ----- RESID 134 (S): -1.140 -0.211 -0.899 -0.298 0.525 -0.142 RESID 135 (L): -2.460 -0.527 -0.739 -0.170 -5.486 -0.034 RESID 136 (T): 6.638 0.276 -0.165 -0.910 2.283 -0.550 RESID 137 (V): 6.790 -0.028 0.775 2.208 0.506 0.748 RESID 138 (R): -0.513 0.288 1.600 -4.031 -6.124 0.523 RESID 139 (A): 9.351 -0.567 -5.942 1.546 -2.415 -0.146 RESID 140 (D): -5.461 -0.343 -0.552 -1.130 -2.085 1.040 RESID 141 (I): 2.372 -0.020 -0.109 1.932 -3.877 -0.074 RESID 142 (T): -2.627 -0.595 1.481 -0.321 1.274 -0.614 RESID 143 (G): -3.304 ----- 1.825 -0.593 ----- 0.751 RESID 144 (R): -2.940 -0.007 2.787 1.354 -0.181 0.235 RESID 145 (Y): 3.847 -0.361 2.834 -0.106 -0.604 0.595 RESID 146 (S): 2.778 -0.286 -0.386 0.904 -0.746 0.095 RESID 147 (N): 2.366 -0.122 0.356 -0.624 -0.699 0.070 RESID 148 (R): 1.775 -0.328 2.256 -0.449 -0.374 -0.824 RESID 149 (L): 3.313 -0.743 -0.239 2.209 -0.039 1.290 RESID 150 (Y): -3.290 0.389 -0.529 -2.068 0.760 0.159 RESID 151 (A): -7.773 0.515 2.072 0.697 0.011 -0.561 RESID 152 (Y): 1.829 -0.073 -1.512 1.552 3.695 -0.830 RESID 153 (E): 0.309 0.440 -0.535 -1.410 -0.124 1.566 RESID 154 (P): ----- -0.106 -1.030 0.796 -0.155 ----- RESID 155 (A): -3.032 0.240 0.078 -0.884 0.158 -0.703 RESID 156 (D): -0.945 0.347 -0.072 0.263 1.909 0.542 RESID 157 (T): -0.178 -0.497 0.132 1.885 -0.846 -0.184 RESID 158 (A): -1.095 -0.018 0.955 0.672 -0.629 0.669 RESID 159 (L): 1.935 0.099 -0.136 0.502 -0.253 -0.350 RESID 160 (L): -1.328 -0.072 -0.607 0.685 -0.056 0.468 RESID 161 (L): 0.577 -0.067 0.196 0.499 0.790 -0.016 RESID 162 (D): 1.494 -0.129 1.010 0.379 -0.434 0.405 RESID 163 (N): 3.382 0.023 -0.206 -1.552 -1.893 0.352 RESID 164 (M): 4.560 -0.657 0.401 0.252 2.055 0.080 RESID 165 (K): -1.477 -0.147 1.847 1.770 -0.054 0.327 RESID 166 (K): 2.488 -0.224 0.173 2.041 0.524 0.093 RESID 167 (A): 1.136 -0.719 -2.322 0.358 -0.040 -0.516 RESID 168 (L): -4.742 0.049 1.425 -0.136 0.340 -0.586 RESID 169 (K): 6.847 0.464 0.317 0.216 -4.211 -0.002 RESID 170 (L): 2.821 -0.972 3.749 0.334 -4.400 0.111 RESID 171 (L): -2.332 -0.560 1.703 -0.119 -2.567 -0.234 RESID 172 (K): 3.099 -0.383 -1.188 0.040 -1.678 0.309 RESID 173 (T): 1.581 -0.224 0.198 0.678 0.322 -0.381 RESID 174 (E): 2.680 -0.294 0.029 1.031 -0.564 0.320 DATA CS_STAT_INFO N RMS: 4.041 ppm Count: 105 Average Difference: -0.014 +/- 4.060 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 107 Average Difference: 0.061 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 1.696 ppm Count: 98 Average Difference: -0.037 +/- 1.704 ppm DATA CS_STAT_INFO CA RMS: 1.259 ppm Count: 112 Average Difference: 0.044 +/- 1.264 ppm DATA CS_STAT_INFO CB RMS: 1.681 ppm Count: 108 Average Difference: 0.134 +/- 1.684 ppm DATA CS_STAT_INFO HN RMS: 0.662 ppm Count: 105 Average Difference: -0.098 +/- 0.657 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 52 (L): N 120.529 120.529 122.889 -2.360 RESID 52 (L): HA 4.317 4.317 4.855 -0.538 RESID 52 (L): CA 53.456 53.456 54.504 -1.048 RESID 52 (L): CB 42.494 42.494 42.525 -0.031 RESID 52 (L): H 7.103 7.103 8.333 -1.230 RESID 53 (I): CB 36.458 36.458 39.011 -2.553 RESID 58 (Y): HA 4.359 4.359 4.227 0.132 RESID 58 (Y): C 176.387 176.387 176.659 -0.272 RESID 58 (Y): CA 59.597 59.597 59.342 0.256 RESID 58 (Y): CB 38.572 38.572 37.318 1.254 RESID 59 (E): N 117.335 117.335 120.612 -3.277 RESID 59 (E): CA 60.871 60.871 58.137 2.734 RESID 59 (E): CB 28.494 28.494 28.812 -0.318 RESID 59 (E): H 9.191 9.191 7.957 1.234 RESID 60 (A): N 120.861 120.861 121.424 -0.563 RESID 60 (A): CA 54.555 54.555 54.668 -0.113 RESID 60 (A): CB 18.528 18.528 18.207 0.321 RESID 60 (A): H 7.688 7.688 7.479 0.209 RESID 61 (A): N 123.402 123.402 121.776 1.626 RESID 61 (A): HA 3.900 3.900 4.129 -0.229 RESID 61 (A): CA 55.346 55.346 54.946 0.400 RESID 61 (A): CB 19.104 19.104 18.218 0.886 RESID 61 (A): H 8.225 8.225 7.591 0.634 RESID 62 (L): N 118.742 118.742 118.191 0.551 RESID 62 (L): HA 3.700 3.700 4.129 -0.429 RESID 62 (L): C 171.911 171.911 179.271 -7.360 RESID 62 (L): CA 57.654 57.654 57.361 0.293 RESID 62 (L): CB 41.905 41.905 41.809 0.096 RESID 62 (L): H 8.336 8.336 7.928 0.408 RESID 63 (Y): N 117.594 117.594 119.387 -1.793 RESID 63 (Y): HA 4.007 4.007 4.152 -0.145 RESID 63 (Y): C 179.075 179.075 177.084 1.991 RESID 63 (Y): CA 61.769 61.769 61.238 0.531 RESID 63 (Y): CB 38.071 38.071 38.405 -0.334 RESID 63 (Y): H 7.279 7.279 7.351 -0.072 RESID 64 (K): N 121.077 121.077 121.044 0.033 RESID 64 (K): HA 3.663 3.663 3.810 -0.147 RESID 64 (K): C 176.394 176.394 178.994 -2.600 RESID 64 (K): CA 59.230 59.230 58.878 0.352 RESID 64 (K): CB 32.573 32.573 32.255 0.319 RESID 64 (K): H 8.472 8.472 7.841 0.631 RESID 65 (S): N 117.933 117.933 114.970 2.963 RESID 65 (S): HA 4.160 4.160 4.222 -0.062 RESID 65 (S): C 176.518 176.518 176.980 -0.462 RESID 65 (S): CA 61.706 61.706 61.267 0.438 RESID 65 (S): CB 64.022 64.022 63.083 0.939 RESID 65 (S): H 8.500 8.500 8.474 0.026 RESID 66 (K): N 117.248 117.248 123.411 -6.163 RESID 66 (K): HA 4.301 4.301 3.955 0.346 RESID 66 (K): C 179.721 179.721 179.278 0.443 RESID 66 (K): CA 59.165 59.165 59.175 -0.010 RESID 66 (K): CB 32.372 32.372 32.300 0.072 RESID 66 (K): H 8.020 8.020 7.895 0.125 RESID 67 (T): N 109.772 109.772 111.418 -1.646 RESID 67 (T): HA 3.883 3.883 4.077 -0.194 RESID 67 (T): C 176.237 176.237 175.721 0.516 RESID 67 (T): CA 64.813 64.813 64.986 -0.173 RESID 67 (T): CB 69.445 69.445 68.382 1.063 RESID 67 (T): H 7.844 7.844 7.802 0.042 RESID 68 (S): N 115.610 115.610 115.488 0.122 RESID 68 (S): HA 4.369 4.369 4.542 -0.173 RESID 68 (S): C 174.628 174.628 173.951 0.677 RESID 68 (S): CA 59.242 59.242 57.939 1.303 RESID 68 (S): CB 65.166 65.166 64.388 0.778 RESID 68 (S): H 8.047 8.047 7.607 0.440 RESID 69 (N): N 110.215 110.215 119.763 -9.548 RESID 69 (N): HA 4.181 4.181 4.313 -0.132 RESID 69 (N): C 173.253 173.253 173.971 -0.718 RESID 69 (N): CA 54.302 54.302 54.697 -0.395 RESID 69 (N): CB 38.506 38.506 36.840 1.666 RESID 69 (N): H 8.061 8.061 7.723 0.338 RESID 70 (K): N 117.312 117.312 118.113 -0.801 RESID 70 (K): HA 4.676 4.676 4.714 -0.038 RESID 70 (K): CA 53.385 53.385 53.297 0.088 RESID 70 (K): CB 34.049 34.049 33.105 0.944 RESID 70 (K): H 7.589 7.589 7.520 0.069 RESID 71 (P): HA 4.371 4.371 4.525 -0.154 RESID 71 (P): C 172.189 172.189 175.391 -3.202 RESID 71 (P): CA 62.356 62.356 62.853 -0.497 RESID 71 (P): CB 31.785 31.785 32.511 -0.726 RESID 72 (L): N 122.894 122.894 121.554 1.340 RESID 72 (L): HA 5.392 5.392 4.972 0.420 RESID 72 (L): C 174.422 174.422 176.244 -1.822 RESID 72 (L): CA 52.656 52.656 54.039 -1.383 RESID 72 (L): CB 45.220 45.220 44.602 0.618 RESID 72 (L): H 8.936 8.936 8.021 0.915 RESID 73 (M): N 128.922 128.922 121.611 7.311 RESID 73 (M): C 172.488 172.488 175.476 -2.988 RESID 73 (M): CA 54.806 54.806 54.733 0.073 RESID 73 (M): CB 35.127 35.127 32.542 2.585 RESID 73 (M): H 8.965 8.965 8.182 0.783 RESID 74 (I): N 124.016 124.016 126.294 -2.278 RESID 74 (I): HA 4.819 4.819 4.128 0.691 RESID 74 (I): C 175.018 175.018 174.326 0.692 RESID 74 (I): CA 59.688 59.688 61.038 -1.350 RESID 74 (I): CB 40.407 40.407 37.742 2.665 RESID 74 (I): H 8.727 8.727 8.855 -0.128 RESID 75 (I): N 126.837 126.837 128.350 -1.513 RESID 75 (I): HA 4.038 4.038 4.482 -0.444 RESID 75 (I): C 175.282 175.282 174.860 0.422 RESID 75 (I): CA 60.408 60.408 59.888 0.520 RESID 75 (I): CB 40.028 40.028 39.272 0.756 RESID 75 (I): H 8.587 8.587 7.977 0.610 RESID 76 (H): N 128.633 128.633 124.925 3.708 RESID 76 (H): CA 56.453 56.453 53.829 2.624 RESID 76 (H): CB 29.368 29.368 33.965 -4.597 RESID 76 (H): H 9.145 9.145 8.832 0.313 RESID 77 (H): HA 4.822 4.822 4.998 -0.176 RESID 77 (H): C 170.942 170.942 172.442 -1.500 RESID 77 (H): CA 54.441 54.441 54.767 -0.326 RESID 77 (H): CB 34.768 34.768 32.538 2.230 RESID 78 (L): N 114.526 114.526 120.278 -5.752 RESID 78 (L): HA 4.540 4.540 4.594 -0.054 RESID 78 (L): C 177.855 177.855 177.095 0.760 RESID 78 (L): CA 54.020 54.020 53.345 0.675 RESID 78 (L): CB 46.643 46.643 44.739 1.904 RESID 78 (L): H 7.077 7.077 8.545 -1.468 RESID 79 (D): N 123.675 123.675 118.963 4.712 RESID 79 (D): HA 4.452 4.452 4.613 -0.161 RESID 79 (D): C 177.872 177.872 177.510 0.362 RESID 79 (D): CA 57.458 57.458 55.838 1.620 RESID 79 (D): CB 40.739 40.739 41.400 -0.661 RESID 79 (D): H 8.783 8.783 8.722 0.061 RESID 80 (E): N 115.578 115.578 118.802 -3.224 RESID 80 (E): HA 4.156 4.156 4.193 -0.037 RESID 80 (E): C 175.108 175.108 176.338 -1.230 RESID 80 (E): CA 56.661 56.661 57.252 -0.591 RESID 80 (E): CB 28.604 28.604 29.659 -1.055 RESID 80 (E): H 9.146 9.146 8.300 0.846 RESID 81 (C): N 125.642 125.642 119.503 6.139 RESID 81 (C): HA 4.814 4.814 4.286 0.528 RESID 81 (C): C 175.453 175.453 173.131 2.322 RESID 81 (C): CA 56.298 56.298 56.565 -0.267 RESID 81 (C): CB 30.378 30.378 26.384 3.994 RESID 81 (C): H 7.146 7.146 7.903 -0.757 RESID 82 (P): HA 4.311 4.311 3.998 0.313 RESID 82 (P): CA 64.536 64.536 63.574 0.963 RESID 82 (P): CB 32.069 32.069 31.594 0.475 RESID 83 (H): N 124.416 124.416 123.583 0.833 RESID 83 (H): HA 4.511 4.511 4.347 0.164 RESID 83 (H): C 178.820 178.820 176.619 2.201 RESID 83 (H): CA 59.042 59.042 56.636 2.406 RESID 83 (H): CB 28.921 28.921 29.526 -0.605 RESID 83 (H): H 8.936 8.936 8.138 0.798 RESID 84 (S): N 129.973 129.973 119.786 10.187 RESID 84 (S): HA 4.152 4.152 4.039 0.113 RESID 84 (S): C 175.397 175.397 175.828 -0.431 RESID 84 (S): CA 63.873 63.873 61.093 2.780 RESID 84 (S): CB 65.516 65.516 62.295 3.220 RESID 84 (S): H 11.408 11.408 8.723 2.685 RESID 85 (Q): N 118.214 118.214 120.293 -2.079 RESID 85 (Q): HA 3.701 3.701 4.059 -0.358 RESID 85 (Q): C 178.213 178.213 177.866 0.347 RESID 85 (Q): CA 58.201 58.201 58.504 -0.303 RESID 85 (Q): CB 27.294 27.294 27.810 -0.516 RESID 85 (Q): H 8.192 8.192 8.019 0.173 RESID 86 (A): N 121.790 121.790 122.189 -0.399 RESID 86 (A): HA 4.099 4.099 4.200 -0.101 RESID 86 (A): C 180.512 180.512 179.439 1.073 RESID 86 (A): CA 54.742 54.742 54.611 0.131 RESID 86 (A): CB 18.559 18.559 18.451 0.108 RESID 86 (A): H 7.748 7.748 8.345 -0.597 RESID 87 (L): N 118.528 118.528 119.437 -0.909 RESID 87 (L): HA 4.076 4.076 4.175 -0.099 RESID 87 (L): CA 57.266 57.266 57.032 0.234 RESID 87 (L): CB 41.947 41.947 41.865 0.082 RESID 87 (L): H 7.918 7.918 7.664 0.254 RESID 88 (K): N 120.398 120.398 119.894 0.504 RESID 88 (K): H 7.932 7.932 8.214 -0.282 RESID 89 (K): N 115.219 115.219 119.182 -3.963 RESID 89 (K): HA 3.790 3.790 4.175 -0.385 RESID 89 (K): C 178.614 178.614 178.760 -0.146 RESID 89 (K): CA 59.308 59.308 58.831 0.477 RESID 89 (K): CB 32.530 32.530 32.035 0.495 RESID 89 (K): H 6.889 6.889 7.542 -0.653 RESID 90 (V): N 110.991 110.991 119.443 -8.452 RESID 90 (V): HA 4.049 4.049 3.747 0.302 RESID 90 (V): C 178.054 178.054 178.478 -0.424 RESID 90 (V): CA 64.467 64.467 66.200 -1.733 RESID 90 (V): CB 31.625 31.625 31.020 0.605 RESID 90 (V): H 6.748 6.748 7.499 -0.751 RESID 91 (F): N 124.010 124.010 121.128 2.882 RESID 91 (F): HA 3.829 3.829 4.106 -0.278 RESID 91 (F): C 177.496 177.496 175.757 1.739 RESID 91 (F): CA 61.854 61.854 61.045 0.809 RESID 91 (F): CB 41.828 41.828 38.998 2.830 RESID 91 (F): H 8.722 8.722 7.746 0.976 RESID 92 (A): N 118.444 118.444 118.895 -0.451 RESID 92 (A): HA 4.185 4.185 3.629 0.556 RESID 92 (A): C 180.660 180.660 179.105 1.555 RESID 92 (A): CA 54.288 54.288 53.637 0.651 RESID 92 (A): CB 18.487 18.487 18.942 -0.455 RESID 92 (A): H 8.695 8.695 7.511 1.184 RESID 93 (E): N 112.263 112.263 116.050 -3.787 RESID 93 (E): HA 4.156 4.156 4.173 -0.017 RESID 93 (E): C 175.641 175.641 176.362 -0.721 RESID 93 (E): CA 55.883 55.883 56.944 -1.060 RESID 93 (E): CB 30.495 30.495 29.848 0.647 RESID 93 (E): H 7.108 7.108 8.348 -1.240 RESID 94 (N): N 120.422 120.422 118.964 1.458 RESID 94 (N): HA 4.590 4.590 4.876 -0.286 RESID 94 (N): C 174.151 174.151 174.756 -0.605 RESID 94 (N): CA 54.056 54.056 52.373 1.683 RESID 94 (N): CB 38.723 38.723 39.907 -1.184 RESID 94 (N): H 7.269 7.269 7.522 -0.253 RESID 95 (K): N 127.497 127.497 125.928 1.569 RESID 95 (K): HA 3.770 3.770 3.851 -0.081 RESID 95 (K): C 178.959 178.959 178.097 0.862 RESID 95 (K): CA 59.337 59.337 59.242 0.095 RESID 95 (K): CB 32.170 32.170 32.092 0.078 RESID 95 (K): H 8.672 8.672 8.939 -0.267 RESID 96 (E): N 119.409 119.409 117.793 1.616 RESID 96 (E): HA 3.984 3.984 4.074 -0.090 RESID 96 (E): C 179.574 179.574 179.066 0.508 RESID 96 (E): CA 59.955 59.955 59.600 0.355 RESID 96 (E): CB 29.246 29.246 29.144 0.102 RESID 96 (E): H 7.988 7.988 8.531 -0.543 RESID 97 (I): N 122.621 122.621 119.207 3.414 RESID 97 (I): HA 3.224 3.224 3.868 -0.644 RESID 97 (I): C 177.158 177.158 177.996 -0.838 RESID 97 (I): CA 65.787 65.787 64.523 1.264 RESID 97 (I): CB 37.710 37.710 37.705 0.005 RESID 97 (I): H 8.484 8.484 7.870 0.614 RESID 98 (Q): N 115.619 115.619 120.598 -4.979 RESID 98 (Q): HA 3.481 3.481 3.685 -0.204 RESID 98 (Q): C 178.097 178.097 178.314 -0.217 RESID 98 (Q): CA 58.601 58.601 59.673 -1.072 RESID 98 (Q): CB 28.834 28.834 28.246 0.588 RESID 98 (Q): H 8.046 8.046 8.552 -0.506 RESID 99 (K): N 116.464 116.464 117.373 -0.909 RESID 99 (K): HA 4.125 4.125 4.233 -0.108 RESID 99 (K): C 179.740 179.740 178.397 1.343 RESID 99 (K): CA 57.955 57.955 58.696 -0.741 RESID 99 (K): CB 32.054 32.054 32.324 -0.270 RESID 99 (K): H 7.578 7.578 7.731 -0.153 RESID 100 (L): N 122.576 122.576 119.529 3.047 RESID 100 (L): HA 4.128 4.128 4.150 -0.022 RESID 100 (L): C 178.481 178.481 178.058 0.423 RESID 100 (L): CA 57.044 57.044 57.080 -0.036 RESID 100 (L): CB 41.883 41.883 42.004 -0.121 RESID 100 (L): H 7.916 7.916 7.494 0.422 RESID 101 (A): N 119.534 119.534 120.593 -1.059 RESID 101 (A): HA 3.810 3.810 2.746 1.064 RESID 101 (A): C 177.520 177.520 179.393 -1.873 RESID 101 (A): CA 54.772 54.772 54.233 0.539 RESID 101 (A): CB 17.737 17.737 18.303 -0.566 RESID 101 (A): H 8.511 8.511 8.341 0.170 RESID 102 (E): N 113.081 113.081 114.818 -1.737 RESID 102 (E): HA 4.113 4.113 4.096 0.017 RESID 102 (E): C 178.295 178.295 176.375 1.920 RESID 102 (E): CA 58.285 58.285 56.974 1.310 RESID 102 (E): CB 29.952 29.952 29.507 0.445 RESID 102 (E): H 7.039 7.039 7.580 -0.541 RESID 103 (Q): N 116.244 116.244 117.194 -0.950 RESID 103 (Q): HA 4.107 4.107 4.248 -0.141 RESID 103 (Q): C 173.173 173.173 175.295 -2.122 RESID 103 (Q): CA 56.094 56.094 57.051 -0.957 RESID 103 (Q): CB 28.703 28.703 30.084 -1.381 RESID 103 (Q): H 8.167 8.167 7.453 0.714 RESID 104 (F): N 116.822 116.822 113.061 3.761 RESID 104 (F): HA 4.645 4.645 5.317 -0.672 RESID 104 (F): C 177.346 177.346 174.277 3.069 RESID 104 (F): CA 57.254 57.254 54.743 2.511 RESID 104 (F): CB 40.897 40.897 41.080 -0.183 RESID 104 (F): H 7.633 7.633 6.830 0.803 RESID 105 (V): N 120.799 120.799 119.931 0.868 RESID 105 (V): HA 3.867 3.867 4.459 -0.592 RESID 105 (V): C 174.191 174.191 175.359 -1.168 RESID 105 (V): CA 63.450 63.450 61.277 2.173 RESID 105 (V): CB 31.566 31.566 33.471 -1.905 RESID 105 (V): H 8.943 8.943 8.691 0.252 RESID 106 (L): N 129.105 129.105 122.251 6.854 RESID 106 (L): HA 4.850 4.850 5.174 -0.324 RESID 106 (L): CA 53.854 53.854 52.772 1.082 RESID 106 (L): CB 44.478 44.478 44.240 0.238 RESID 106 (L): H 8.432 8.432 8.343 0.089 RESID 107 (L): N 123.682 123.682 118.734 4.948 RESID 107 (L): H 8.298 8.298 8.025 0.273 RESID 108 (N): N 125.520 125.520 115.882 9.638 RESID 108 (N): CA 51.631 51.631 52.715 -1.084 RESID 108 (N): CB 41.484 41.484 41.757 -0.273 RESID 108 (N): H 9.761 9.761 8.346 1.415 RESID 109 (L): N 122.070 122.070 121.239 0.831 RESID 109 (L): H 8.563 8.563 8.193 0.370 RESID 110 (V): HA 5.100 5.100 3.910 1.190 RESID 110 (V): CA 59.157 59.157 63.382 -4.225 RESID 111 (Y): N 120.641 120.641 123.568 -2.927 RESID 111 (Y): HA 4.569 4.569 4.113 0.456 RESID 111 (Y): C 175.393 175.393 173.794 1.599 RESID 111 (Y): CA 57.736 57.736 59.014 -1.278 RESID 111 (Y): CB 39.426 39.426 38.163 1.263 RESID 111 (Y): H 8.255 8.255 8.697 -0.442 RESID 114 (T): HA 4.180 4.180 4.477 -0.297 RESID 114 (T): CA 61.295 61.295 62.144 -0.849 RESID 114 (T): CB 68.683 68.683 69.854 -1.171 RESID 115 (D): N 121.026 121.026 125.978 -4.952 RESID 115 (D): C 177.959 177.959 176.703 1.256 RESID 115 (D): CA 53.276 53.276 53.328 -0.052 RESID 115 (D): H 7.746 7.746 8.633 -0.887 RESID 116 (K): N 129.056 129.056 125.272 3.784 RESID 116 (K): HA 3.828 3.828 4.184 -0.356 RESID 116 (K): C 179.118 179.118 175.891 3.227 RESID 116 (K): CA 57.957 57.957 56.938 1.019 RESID 116 (K): CB 31.273 31.273 32.249 -0.976 RESID 116 (K): H 8.873 8.873 8.551 0.322 RESID 117 (H): N 116.887 116.887 114.490 2.397 RESID 117 (H): HA 4.290 4.290 4.513 -0.223 RESID 117 (H): C 175.622 175.622 176.372 -0.750 RESID 117 (H): CA 57.865 57.865 57.701 0.164 RESID 117 (H): CB 27.704 27.704 30.007 -2.303 RESID 117 (H): H 8.707 8.707 8.125 0.582 RESID 118 (L): N 113.733 113.733 118.717 -4.984 RESID 118 (L): HA 4.290 4.290 4.268 0.022 RESID 118 (L): C 175.949 175.949 176.618 -0.669 RESID 118 (L): CA 53.982 53.982 56.026 -2.044 RESID 118 (L): CB 41.734 41.734 43.413 -1.679 RESID 118 (L): H 7.332 7.332 7.810 -0.478 RESID 119 (S): N 111.979 111.979 114.532 -2.553 RESID 119 (S): HA 4.632 4.632 4.562 0.070 RESID 119 (S): C 173.830 173.830 173.356 0.474 RESID 119 (S): CA 55.581 55.581 56.553 -0.972 RESID 119 (S): CB 62.367 62.367 63.658 -1.291 RESID 119 (S): H 7.268 7.268 7.611 -0.343 RESID 120 (P): HA 4.384 4.384 4.372 0.012 RESID 120 (P): C 177.881 177.881 177.023 0.858 RESID 120 (P): CA 65.292 65.292 64.807 0.485 RESID 120 (P): CB 31.942 31.942 31.950 -0.008 RESID 121 (D): N 117.614 117.614 113.086 4.528 RESID 121 (D): HA 4.960 4.960 4.574 0.386 RESID 121 (D): C 174.734 174.734 176.281 -1.547 RESID 121 (D): CA 51.999 51.999 54.023 -2.024 RESID 121 (D): CB 40.327 40.327 41.394 -1.067 RESID 121 (D): H 8.882 8.882 7.938 0.944 RESID 122 (G): N 106.815 106.815 110.640 -3.825 RESID 122 (G): C 173.401 173.401 174.993 -1.592 RESID 122 (G): CA 43.814 43.814 45.861 -2.047 RESID 122 (G): H 6.973 6.973 8.337 -1.364 RESID 123 (Q): N 118.319 118.319 119.571 -1.252 RESID 123 (Q): HA 3.984 3.984 3.925 0.059 RESID 123 (Q): C 174.141 174.141 175.357 -1.216 RESID 123 (Q): CA 54.717 54.717 58.114 -3.397 RESID 123 (Q): CB 27.267 27.267 29.139 -1.871 RESID 123 (Q): H 8.224 8.224 7.995 0.229 RESID 124 (Y): N 117.220 117.220 115.412 1.808 RESID 124 (Y): HA 4.596 4.596 4.573 0.023 RESID 124 (Y): C 173.402 173.402 173.949 -0.547 RESID 124 (Y): CA 54.672 54.672 57.922 -3.250 RESID 124 (Y): CB 38.970 38.970 39.745 -0.775 RESID 124 (Y): H 5.954 5.954 7.990 -2.036 RESID 125 (V): N 109.249 109.249 126.632 -17.383 RESID 125 (V): HA 4.572 4.572 4.318 0.254 RESID 125 (V): C 173.254 173.254 173.555 -0.301 RESID 125 (V): CA 57.982 57.982 60.806 -2.824 RESID 125 (V): CB 35.376 35.376 33.682 1.694 RESID 125 (V): H 8.303 8.303 7.885 0.418 RESID 127 (R): HA 5.178 5.178 4.644 0.534 RESID 127 (R): CA 55.689 55.689 54.610 1.079 RESID 128 (I): N 127.696 127.696 122.306 5.390 RESID 128 (I): HA 5.088 5.088 4.346 0.742 RESID 128 (I): CA 61.063 61.063 61.245 -0.182 RESID 128 (I): CB 39.101 39.101 38.596 0.505 RESID 128 (I): H 9.099 9.099 8.752 0.347 RESID 129 (M): N 122.683 122.683 116.294 6.389 RESID 129 (M): C 174.006 174.006 174.048 -0.042 RESID 129 (M): CA 51.503 51.503 53.824 -2.321 RESID 129 (M): CB 34.764 34.764 35.515 -0.751 RESID 129 (M): H 8.496 8.496 7.243 1.253 RESID 130 (F): N 118.014 118.014 119.190 -1.176 RESID 130 (F): HA 5.589 5.589 5.725 -0.136 RESID 130 (F): C 174.811 174.811 173.427 1.384 RESID 130 (F): CA 56.432 56.432 55.995 0.437 RESID 130 (F): CB 41.941 41.941 41.254 0.687 RESID 130 (F): H 8.573 8.573 8.178 0.395 RESID 131 (V): N 122.847 122.847 119.661 3.186 RESID 131 (V): HA 4.337 4.337 4.008 0.329 RESID 131 (V): C 174.303 174.303 173.478 0.825 RESID 131 (V): CA 61.405 61.405 60.709 0.696 RESID 131 (V): CB 34.679 34.679 36.083 -1.403 RESID 131 (V): H 9.855 9.855 8.568 1.287 RESID 132 (D): N 128.042 128.042 123.106 4.936 RESID 132 (D): HA 4.883 4.883 5.041 -0.158 RESID 132 (D): C 174.958 174.958 174.442 0.516 RESID 132 (D): CA 53.082 53.082 51.945 1.137 RESID 132 (D): CB 45.484 45.484 43.626 1.858 RESID 132 (D): H 8.399 8.399 8.262 0.137 RESID 133 (P): HA 4.566 4.566 4.329 0.237 RESID 133 (P): C 175.650 175.650 176.960 -1.310 RESID 133 (P): CA 65.207 65.207 65.584 -0.377 RESID 133 (P): CB 31.858 31.858 32.160 -0.302 RESID 134 (S): N 111.171 111.171 111.812 -0.641 RESID 134 (S): HA 4.122 4.122 4.397 -0.275 RESID 134 (S): C 175.303 175.303 176.169 -0.866 RESID 134 (S): CA 60.237 60.237 60.712 -0.475 RESID 134 (S): CB 64.471 64.471 63.894 0.577 RESID 134 (S): H 8.154 8.154 8.215 -0.061 RESID 135 (L): N 118.112 118.112 119.989 -1.877 RESID 135 (L): HA 3.683 3.683 4.240 -0.557 RESID 135 (L): C 175.886 175.886 177.233 -1.347 RESID 135 (L): CA 56.548 56.548 56.393 0.155 RESID 135 (L): CB 36.922 36.922 42.594 -5.672 RESID 135 (L): H 9.194 9.194 8.809 0.385 RESID 136 (T): N 116.048 116.048 109.823 6.225 RESID 136 (T): HA 4.191 4.191 3.925 0.266 RESID 136 (T): C 173.771 173.771 173.434 0.337 RESID 136 (T): CA 62.123 62.123 63.166 -1.043 RESID 136 (T): CB 70.407 70.407 68.515 1.892 RESID 136 (T): H 7.022 7.022 8.010 -0.988 RESID 137 (V): N 129.098 129.098 121.273 7.825 RESID 137 (V): HA 3.874 3.874 3.674 0.200 RESID 137 (V): C 177.079 177.079 174.942 2.137 RESID 137 (V): CA 64.163 64.163 61.375 2.788 RESID 137 (V): CB 31.858 31.858 32.288 -0.430 RESID 137 (V): H 9.039 9.039 8.094 0.945 RESID 138 (R): N 128.421 128.421 128.418 0.003 RESID 138 (R): HA 4.724 4.724 4.525 0.199 RESID 138 (R): C 177.315 177.315 175.423 1.892 RESID 138 (R): CA 50.845 50.845 55.665 -4.820 RESID 138 (R): CB 25.210 25.210 32.429 -7.219 RESID 138 (R): H 9.355 9.355 8.689 0.666 RESID 139 (A): N 130.638 130.638 129.266 1.372 RESID 139 (A): HA 4.128 4.128 4.234 -0.106 RESID 139 (A): C 170.819 170.819 178.095 -7.276 RESID 139 (A): CA 53.517 53.517 52.401 1.116 RESID 139 (A): CB 18.047 18.047 18.077 -0.030 RESID 139 (A): H 8.340 8.340 9.051 -0.711 RESID 140 (D): N 113.599 113.599 115.685 -2.086 RESID 140 (D): HA 4.356 4.356 4.244 0.112 RESID 140 (D): C 175.173 175.173 175.505 -0.332 RESID 140 (D): CA 54.097 54.097 56.276 -2.179 RESID 140 (D): CB 39.219 39.219 40.582 -1.363 RESID 140 (D): H 9.653 9.653 8.661 0.992 RESID 141 (I): N 122.867 122.867 119.196 3.671 RESID 141 (I): HA 4.332 4.332 3.845 0.487 RESID 141 (I): C 174.778 174.778 174.162 0.616 RESID 141 (I): CA 62.464 62.464 62.010 0.454 RESID 141 (I): CB 36.210 36.210 36.773 -0.563 RESID 141 (I): H 7.541 7.541 8.295 -0.754 RESID 142 (T): N 117.525 117.525 119.242 -1.717 RESID 142 (T): HA 4.721 4.721 4.757 -0.036 RESID 142 (T): C 175.898 175.898 174.318 1.580 RESID 142 (T): CA 59.199 59.199 60.748 -1.548 RESID 142 (T): CB 71.817 71.817 71.339 0.478 RESID 142 (T): H 7.816 7.816 8.017 -0.201 RESID 143 (G): N 109.853 109.853 110.262 -0.409 RESID 143 (G): C 174.389 174.389 173.709 0.680 RESID 143 (G): CA 44.291 44.291 44.387 -0.096 RESID 143 (G): H 8.891 8.891 8.462 0.429 RESID 144 (R): N 116.076 116.076 120.355 -4.279 RESID 144 (R): HA 4.006 4.006 4.316 -0.310 RESID 144 (R): C 176.521 176.521 175.683 0.838 RESID 144 (R): CA 55.989 55.989 56.051 -0.062 RESID 144 (R): CB 30.851 30.851 30.991 -0.140 RESID 144 (R): H 8.108 8.108 8.635 -0.527 RESID 145 (Y): N 123.010 123.010 119.361 3.649 RESID 145 (Y): HA 4.506 4.506 4.631 -0.125 RESID 145 (Y): C 178.395 178.395 176.079 2.316 RESID 145 (Y): CA 57.217 57.217 57.497 -0.280 RESID 145 (Y): CB 37.232 37.232 39.196 -1.964 RESID 145 (Y): H 8.825 8.825 8.023 0.802 RESID 146 (S): N 120.152 120.152 116.894 3.258 RESID 146 (S): HA 3.948 3.948 4.503 -0.555 RESID 146 (S): C 174.939 174.939 174.710 0.229 RESID 146 (S): CA 60.850 60.850 58.768 2.082 RESID 146 (S): CB 62.776 62.776 63.488 -0.712 RESID 146 (S): H 8.616 8.616 8.718 -0.102 RESID 147 (N): N 116.146 116.146 120.477 -4.331 RESID 147 (N): HA 4.558 4.558 4.571 -0.013 RESID 147 (N): C 173.693 173.693 175.606 -1.913 RESID 147 (N): CA 53.209 53.209 54.642 -1.433 RESID 147 (N): CB 37.534 37.534 39.163 -1.629 RESID 147 (N): H 8.374 8.374 8.038 0.336 RESID 148 (R): N 121.673 121.673 120.450 1.223 RESID 148 (R): HA 4.226 4.226 4.251 -0.025 RESID 148 (R): C 176.358 176.358 175.051 1.307 RESID 148 (R): CA 55.251 55.251 55.349 -0.098 RESID 148 (R): CB 30.973 30.973 30.901 0.072 RESID 148 (R): H 6.782 6.782 8.216 -1.434 RESID 149 (L): N 125.966 125.966 123.739 2.227 RESID 149 (L): HA 3.776 3.776 4.212 -0.436 RESID 149 (L): C 175.787 175.787 177.398 -1.611 RESID 149 (L): CA 57.640 57.640 56.025 1.615 RESID 149 (L): CB 43.153 43.153 41.703 1.450 RESID 149 (L): H 9.976 9.976 8.383 1.593 RESID 150 (Y): N 115.137 115.137 116.589 -1.452 RESID 150 (Y): HA 4.947 4.947 4.306 0.641 RESID 150 (Y): C 174.449 174.449 173.928 0.521 RESID 150 (Y): CA 55.986 55.986 56.418 -0.432 RESID 150 (Y): CB 38.660 38.660 36.085 2.575 RESID 150 (Y): H 8.272 8.272 8.044 0.228 RESID 151 (A): N 121.349 121.349 128.896 -7.547 RESID 151 (A): HA 5.086 5.086 3.915 1.171 RESID 151 (A): C 177.541 177.541 175.276 2.265 RESID 151 (A): CA 51.614 51.614 50.749 0.865 RESID 151 (A): CB 21.262 21.262 21.558 -0.296 RESID 151 (A): H 7.515 7.515 7.693 -0.178 RESID 152 (Y): N 115.287 115.287 112.798 2.489 RESID 152 (Y): HA 4.693 4.693 4.718 -0.025 RESID 152 (Y): C 173.749 173.749 175.124 -1.375 RESID 152 (Y): CA 58.142 58.142 57.567 0.575 RESID 152 (Y): CB 42.827 42.827 38.946 3.881 RESID 152 (Y): H 6.916 6.916 8.040 -1.124 RESID 153 (E): N 122.624 122.624 121.908 0.716 RESID 153 (E): HA 4.951 4.951 4.843 0.108 RESID 153 (E): C 175.895 175.895 176.211 -0.316 RESID 153 (E): CA 54.029 54.029 52.891 1.139 RESID 153 (E): CB 29.513 29.513 30.830 -1.317 RESID 153 (E): H 9.508 9.508 7.597 1.911 RESID 154 (P): HA 4.119 4.119 4.325 -0.206 RESID 154 (P): C 176.457 176.457 176.832 -0.375 RESID 154 (P): CA 66.240 66.240 65.270 0.970 RESID 154 (P): CB 31.682 31.682 31.904 -0.223 RESID 155 (A): N 114.721 114.721 117.799 -3.078 RESID 155 (A): HA 4.372 4.372 4.266 0.106 RESID 155 (A): C 178.528 178.528 177.681 0.847 RESID 155 (A): CA 53.148 53.148 53.189 -0.041 RESID 155 (A): CB 18.782 18.782 18.792 -0.010 RESID 155 (A): H 7.697 7.697 7.923 -0.226 RESID 156 (D): N 117.502 117.502 118.511 -1.009 RESID 156 (D): HA 5.154 5.154 4.902 0.252 RESID 156 (D): C 176.756 176.756 176.780 -0.024 RESID 156 (D): CA 54.742 54.742 53.506 1.236 RESID 156 (D): CB 42.326 42.326 41.175 1.151 RESID 156 (D): H 8.493 8.493 7.828 0.665 RESID 157 (T): N 111.372 111.372 115.221 -3.849 RESID 157 (T): HA 3.738 3.738 3.915 -0.177 RESID 157 (T): C 176.023 176.023 175.857 0.166 RESID 157 (T): CA 66.673 66.673 66.784 -0.112 RESID 157 (T): CB 67.967 67.967 68.459 -0.492 RESID 157 (T): H 7.428 7.428 7.582 -0.154 RESID 158 (A): N 123.853 123.853 124.867 -1.014 RESID 158 (A): HA 4.133 4.133 4.082 0.051 RESID 158 (A): C 179.987 179.987 179.744 0.243 RESID 158 (A): CA 55.545 55.545 55.043 0.502 RESID 158 (A): CB 17.458 17.458 17.973 -0.515 RESID 158 (A): H 8.663 8.663 8.363 0.300 RESID 159 (L): N 121.199 121.199 119.716 1.483 RESID 159 (L): HA 4.229 4.229 4.073 0.156 RESID 159 (L): C 178.342 178.342 179.323 -0.981 RESID 159 (L): CA 57.329 57.329 57.252 0.077 RESID 159 (L): CB 41.956 41.956 40.550 1.407 RESID 159 (L): H 7.444 7.444 7.440 0.004 RESID 160 (L): N 119.836 119.836 121.069 -1.233 RESID 160 (L): HA 3.963 3.963 4.023 -0.060 RESID 160 (L): C 178.168 178.168 179.399 -1.231 RESID 160 (L): CA 58.475 58.475 57.898 0.577 RESID 160 (L): CB 40.915 40.915 41.008 -0.093 RESID 160 (L): H 8.430 8.430 8.463 -0.033 RESID 161 (L): N 120.046 120.046 120.266 -0.220 RESID 161 (L): HA 4.000 4.000 4.055 -0.055 RESID 161 (L): C 178.848 178.848 178.490 0.358 RESID 161 (L): CA 58.524 58.524 58.174 0.350 RESID 161 (L): CB 42.005 42.005 41.560 0.445 RESID 161 (L): H 8.127 8.127 8.513 -0.386 RESID 162 (D): N 119.057 119.057 117.817 1.240 RESID 162 (D): HA 4.267 4.267 4.400 -0.133 RESID 162 (D): C 179.299 179.299 178.459 0.840 RESID 162 (D): CA 57.699 57.699 57.142 0.557 RESID 162 (D): CB 40.564 40.564 41.019 -0.455 RESID 162 (D): H 7.872 7.872 8.451 -0.579 RESID 163 (N): N 122.268 122.268 119.226 3.042 RESID 163 (N): HA 4.423 4.423 4.606 -0.183 RESID 163 (N): C 177.256 177.256 177.461 -0.205 RESID 163 (N): CA 54.502 54.502 55.683 -1.181 RESID 163 (N): CB 36.821 36.821 38.488 -1.667 RESID 163 (N): H 8.711 8.711 8.301 0.410 RESID 164 (M): N 122.448 122.448 118.985 3.463 RESID 164 (M): HA 3.583 3.583 4.118 -0.535 RESID 164 (M): C 178.272 178.272 178.439 -0.167 RESID 164 (M): CA 59.617 59.617 58.869 0.748 RESID 164 (M): CB 34.481 34.481 32.928 1.553 RESID 164 (M): H 8.704 8.704 8.213 0.491 RESID 165 (K): N 117.243 117.243 119.921 -2.678 RESID 165 (K): HA 3.869 3.869 4.036 -0.167 RESID 165 (K): C 180.050 180.050 177.410 2.640 RESID 165 (K): CA 60.517 60.517 59.144 1.373 RESID 165 (K): CB 31.836 31.836 32.321 -0.485 RESID 165 (K): H 7.767 7.767 7.737 0.030 RESID 166 (K): N 120.486 120.486 116.427 4.059 RESID 166 (K): HA 3.853 3.853 4.014 -0.161 RESID 166 (K): C 179.232 179.232 177.733 1.499 RESID 166 (K): CA 60.171 60.171 58.621 1.550 RESID 166 (K): CB 32.783 32.783 32.346 0.437 RESID 166 (K): H 7.914 7.914 7.360 0.554 RESID 167 (A): N 122.426 122.426 119.545 2.881 RESID 167 (A): HA 3.625 3.625 3.462 0.163 RESID 167 (A): C 177.616 177.616 178.267 -0.651 RESID 167 (A): CA 54.246 54.246 53.360 0.886 RESID 167 (A): CB 18.261 18.261 18.695 -0.434 RESID 167 (A): H 7.801 7.801 7.031 0.770 RESID 168 (L): N 113.735 113.735 118.010 -4.275 RESID 168 (L): HA 3.747 3.747 4.126 -0.379 RESID 168 (L): C 177.322 177.322 177.522 -0.200 RESID 168 (L): CA 55.892 55.892 55.589 0.303 RESID 168 (L): CB 42.159 42.159 41.764 0.395 RESID 168 (L): H 7.010 7.010 7.457 -0.447 RESID 169 (K): N 123.034 123.034 118.800 4.234 RESID 169 (K): HA 4.331 4.331 4.109 0.222 RESID 169 (K): C 174.307 174.307 176.381 -2.074 RESID 169 (K): CA 55.382 55.382 57.775 -2.393 RESID 169 (K): CB 29.718 29.718 32.377 -2.659 RESID 169 (K): H 7.202 7.202 7.639 -0.437 RESID 170 (L): N 120.490 120.490 121.580 -1.090 RESID 170 (L): HA 3.980 3.980 4.329 -0.349 RESID 170 (L): C 178.427 178.427 175.331 3.096 RESID 170 (L): CA 54.884 54.884 54.812 0.071 RESID 170 (L): CB 40.903 40.903 41.020 -0.117 RESID 170 (L): H 7.334 7.334 7.678 -0.344 RESID 171 (L): N 120.084 120.084 127.254 -7.170 RESID 171 (L): HA 4.040 4.040 4.649 -0.609 RESID 171 (L): C 178.231 178.231 175.858 2.373 RESID 171 (L): CA 55.750 55.750 53.071 2.679 RESID 171 (L): CB 41.734 41.734 44.755 -3.021 RESID 171 (L): H 8.614 8.614 7.859 0.755 RESID 172 (K): N 121.059 121.059 123.735 -2.676 RESID 172 (K): HA 4.333 4.333 4.516 -0.183 RESID 172 (K): C 174.388 174.388 176.395 -2.007 RESID 172 (K): CA 55.903 55.903 56.086 -0.183 RESID 172 (K): CB 32.681 32.681 32.304 0.377 RESID 172 (K): H 8.468 8.468 8.454 0.014 RESID 173 (T): N 116.267 116.267 115.922 0.345 RESID 173 (T): HA 4.261 4.261 4.499 -0.238 RESID 173 (T): C 174.267 174.267 174.757 -0.490 RESID 173 (T): CA 61.867 61.867 61.372 0.495 RESID 173 (T): CB 69.848 69.848 69.849 -0.001 RESID 173 (T): H 8.095 8.095 8.384 -0.289 RESID 174 (E): N 123.648 123.648 125.544 -1.896 RESID 174 (E): HA 4.288 4.288 4.297 -0.009 RESID 174 (E): C 175.178 175.178 176.348 -1.170 RESID 174 (E): CA 56.205 56.205 56.065 0.140 RESID 174 (E): CB 30.353 30.353 30.140 0.213 RESID 174 (E): H 8.293 8.293 8.553 -0.260 N HA C CA CB H RESID 53 (I): ----- ----- ----- ----- -2.553 ----- RESID 58 (Y): ----- 0.132 -0.272 0.256 1.254 ----- RESID 59 (E): -3.277 ----- ----- 2.734 -0.318 1.234 RESID 60 (A): -0.563 ----- ----- -0.113 0.321 0.209 RESID 61 (A): 1.626 -0.229 ----- 0.400 0.886 0.634 RESID 62 (L): 0.551 -0.429 -7.360 0.293 0.096 0.408 RESID 63 (Y): -1.793 -0.145 1.991 0.531 -0.334 -0.072 RESID 64 (K): 0.033 -0.147 -2.600 0.352 0.319 0.631 RESID 65 (S): 2.963 -0.062 -0.462 0.438 0.939 0.026 RESID 66 (K): -6.163 0.346 0.443 -0.010 0.072 0.125 RESID 67 (T): -1.646 -0.194 0.516 -0.173 1.063 0.042 RESID 68 (S): 0.122 -0.173 0.677 1.303 0.778 0.440 RESID 69 (N): -9.548 -0.132 -0.718 -0.395 1.666 0.338 RESID 70 (K): -0.801 -0.038 ----- 0.088 0.944 0.069 RESID 71 (P): ----- -0.154 -3.202 -0.497 -0.726 ----- RESID 72 (L): 1.340 0.420 -1.822 -1.383 0.618 0.915 RESID 73 (M): 7.311 ----- -2.988 0.073 2.585 0.783 RESID 74 (I): -2.278 0.691 0.692 -1.350 2.665 -0.128 RESID 75 (I): -1.513 -0.444 0.422 0.520 0.756 0.610 RESID 76 (H): 3.708 ----- ----- 2.624 -4.597 0.313 RESID 77 (H): ----- -0.176 -1.500 -0.326 2.230 ----- RESID 78 (L): -5.752 -0.054 0.760 0.675 1.904 -1.468 RESID 79 (D): 4.712 -0.161 0.362 1.620 -0.661 0.061 RESID 80 (E): -3.224 -0.037 -1.230 -0.591 -1.055 0.846 RESID 81 (C): 6.139 0.528 2.322 -0.267 3.994 -0.757 RESID 82 (P): ----- 0.313 ----- 0.963 0.475 ----- RESID 83 (H): 0.833 0.164 2.201 2.406 -0.605 0.798 RESID 84 (S): 10.187 0.113 -0.431 2.780 3.220 2.685 RESID 85 (Q): -2.079 -0.358 0.347 -0.303 -0.516 0.173 RESID 86 (A): -0.399 -0.101 1.073 0.131 0.108 -0.597 RESID 87 (L): -0.909 -0.099 ----- 0.234 0.082 0.254 RESID 88 (K): 0.504 ----- ----- ----- ----- -0.282 RESID 89 (K): -3.963 -0.385 -0.146 0.477 0.495 -0.653 RESID 90 (V): -8.452 0.302 -0.424 -1.733 0.605 -0.751 RESID 91 (F): 2.882 -0.278 1.739 0.809 2.830 0.976 RESID 92 (A): -0.451 0.556 1.555 0.651 -0.455 1.184 RESID 93 (E): -3.787 -0.017 -0.721 -1.060 0.647 -1.240 RESID 94 (N): 1.458 -0.286 -0.605 1.683 -1.184 -0.253 RESID 95 (K): 1.569 -0.081 0.862 0.095 0.078 -0.267 RESID 96 (E): 1.616 -0.090 0.508 0.355 0.102 -0.543 RESID 97 (I): 3.414 -0.644 -0.838 1.264 0.005 0.614 RESID 98 (Q): -4.979 -0.204 -0.217 -1.072 0.588 -0.506 RESID 99 (K): -0.909 -0.108 1.343 -0.741 -0.270 -0.153 RESID 100 (L): 3.047 -0.022 0.423 -0.036 -0.121 0.422 RESID 101 (A): -1.059 1.064 -1.873 0.539 -0.566 0.170 RESID 102 (E): -1.737 0.017 1.920 1.310 0.445 -0.541 RESID 103 (Q): -0.950 -0.141 -2.122 -0.957 -1.381 0.714 RESID 104 (F): 3.761 -0.672 3.069 2.511 -0.183 0.803 RESID 105 (V): 0.868 -0.592 -1.168 2.173 -1.905 0.252 RESID 106 (L): 6.854 -0.324 ----- 1.082 0.238 0.089 RESID 107 (L): 4.948 ----- ----- ----- ----- 0.273 RESID 108 (N): 9.638 ----- ----- -1.084 -0.273 1.415 RESID 109 (L): 0.831 ----- ----- ----- ----- 0.370 RESID 110 (V): ----- 1.190 ----- -4.225 ----- ----- RESID 111 (Y): -2.927 0.456 1.599 -1.278 1.263 -0.442 RESID 114 (T): ----- -0.297 ----- -0.849 -1.171 ----- RESID 115 (D): -4.952 ----- 1.256 -0.052 ----- -0.887 RESID 116 (K): 3.784 -0.356 3.227 1.019 -0.976 0.322 RESID 117 (H): 2.397 -0.223 -0.750 0.164 -2.303 0.582 RESID 118 (L): -4.984 0.022 -0.669 -2.044 -1.679 -0.478 RESID 119 (S): -2.553 0.070 0.474 -0.972 -1.291 -0.343 RESID 120 (P): ----- 0.012 0.858 0.485 -0.008 ----- RESID 121 (D): 4.528 0.386 -1.547 -2.024 -1.067 0.944 RESID 122 (G): -3.825 ----- -1.592 -2.047 ----- -1.364 RESID 123 (Q): -1.252 0.059 -1.216 -3.397 -1.871 0.229 RESID 124 (Y): 1.808 0.023 -0.547 -3.250 -0.775 -2.036 RESID 125 (V): -17.383 0.254 -0.301 -2.824 1.694 0.418 RESID 127 (R): ----- 0.534 ----- 1.079 ----- ----- RESID 128 (I): 5.390 0.742 ----- -0.182 0.505 0.347 RESID 129 (M): 6.389 ----- -0.042 -2.321 -0.751 1.253 RESID 130 (F): -1.176 -0.136 1.384 0.437 0.687 0.395 RESID 131 (V): 3.186 0.329 0.825 0.696 -1.403 1.287 RESID 132 (D): 4.936 -0.158 0.516 1.137 1.858 0.137 RESID 133 (P): ----- 0.237 -1.310 -0.377 -0.302 ----- RESID 134 (S): -0.641 -0.275 -0.866 -0.475 0.577 -0.061 RESID 135 (L): -1.877 -0.557 -1.347 0.155 -5.672 0.385 RESID 136 (T): 6.225 0.266 0.337 -1.043 1.892 -0.988 RESID 137 (V): 7.825 0.200 2.137 2.788 -0.430 0.945 RESID 138 (R): 0.003 0.199 1.892 -4.820 -7.219 0.666 RESID 139 (A): 1.372 -0.106 -7.276 1.116 -0.030 -0.711 RESID 140 (D): -2.086 0.112 -0.332 -2.179 -1.363 0.992 RESID 141 (I): 3.671 0.487 0.616 0.454 -0.563 -0.754 RESID 142 (T): -1.717 -0.036 1.580 -1.548 0.478 -0.201 RESID 143 (G): -0.409 ----- 0.680 -0.096 ----- 0.429 RESID 144 (R): -4.279 -0.310 0.838 -0.062 -0.140 -0.527 RESID 145 (Y): 3.649 -0.125 2.316 -0.280 -1.964 0.802 RESID 146 (S): 3.258 -0.555 0.229 2.082 -0.712 -0.102 RESID 147 (N): -4.331 -0.013 -1.913 -1.433 -1.629 0.336 RESID 148 (R): 1.223 -0.025 1.307 -0.098 0.072 -1.434 RESID 149 (L): 2.227 -0.436 -1.611 1.615 1.450 1.593 RESID 150 (Y): -1.452 0.641 0.521 -0.432 2.575 0.228 RESID 151 (A): -7.547 1.171 2.265 0.865 -0.296 -0.178 RESID 152 (Y): 2.489 -0.025 -1.375 0.575 3.881 -1.124 RESID 153 (E): 0.716 0.108 -0.316 1.139 -1.317 1.911 RESID 154 (P): ----- -0.206 -0.375 0.970 -0.223 ----- RESID 155 (A): -3.078 0.106 0.847 -0.041 -0.010 -0.226 RESID 156 (D): -1.009 0.252 -0.024 1.236 1.151 0.665 RESID 157 (T): -3.849 -0.177 0.166 -0.112 -0.492 -0.154 RESID 158 (A): -1.014 0.051 0.243 0.502 -0.515 0.300 RESID 159 (L): 1.483 0.156 -0.981 0.077 1.407 0.004 RESID 160 (L): -1.233 -0.060 -1.231 0.577 -0.093 -0.033 RESID 161 (L): -0.220 -0.055 0.358 0.350 0.445 -0.386 RESID 162 (D): 1.240 -0.133 0.840 0.557 -0.455 -0.579 RESID 163 (N): 3.042 -0.183 -0.205 -1.181 -1.667 0.410 RESID 164 (M): 3.463 -0.535 -0.167 0.748 1.553 0.491 RESID 165 (K): -2.678 -0.167 2.640 1.373 -0.485 0.030 RESID 166 (K): 4.059 -0.161 1.499 1.550 0.437 0.554 RESID 167 (A): 2.881 0.163 -0.651 0.886 -0.434 0.770 RESID 168 (L): -4.275 -0.379 -0.200 0.303 0.395 -0.447 RESID 169 (K): 4.234 0.222 -2.074 -2.393 -2.659 -0.437 RESID 170 (L): -1.090 -0.349 3.096 0.071 -0.117 -0.344 RESID 171 (L): -7.170 -0.609 2.373 2.679 -3.021 0.755 RESID 172 (K): -2.676 -0.183 -2.007 -0.183 0.377 0.014 RESID 173 (T): 0.345 -0.238 -0.490 0.495 -0.001 -0.289 RESID 174 (E): -1.896 -0.009 -1.170 0.140 0.213 -0.260 DATA CS_STAT_INFO N RMS: 4.117 ppm Count: 105 Average Difference: -0.043 +/- 4.136 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 107 Average Difference: 0.014 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 1.733 ppm Count: 98 Average Difference: 0.032 +/- 1.742 ppm DATA CS_STAT_INFO CA RMS: 1.398 ppm Count: 112 Average Difference: -0.039 +/- 1.404 ppm DATA CS_STAT_INFO CB RMS: 1.625 ppm Count: 108 Average Difference: 0.064 +/- 1.632 ppm DATA CS_STAT_INFO HN RMS: 0.753 ppm Count: 105 Average Difference: -0.122 +/- 0.746 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 52 (L): N 120.529 120.529 119.238 1.291 RESID 52 (L): HA 4.317 4.317 4.048 0.269 RESID 52 (L): CA 53.456 53.456 55.441 -1.985 RESID 52 (L): CB 42.494 42.494 41.332 1.162 RESID 52 (L): H 7.103 7.103 8.164 -1.061 RESID 53 (I): CB 36.458 36.458 38.529 -2.071 RESID 58 (Y): HA 4.359 4.359 4.094 0.265 RESID 58 (Y): C 176.387 176.387 176.689 -0.302 RESID 58 (Y): CA 59.597 59.597 61.198 -1.601 RESID 58 (Y): CB 38.572 38.572 38.352 0.219 RESID 59 (E): N 117.335 117.335 117.821 -0.486 RESID 59 (E): CA 60.871 60.871 59.764 1.107 RESID 59 (E): CB 28.494 28.494 28.622 -0.129 RESID 59 (E): H 9.191 9.191 8.877 0.314 RESID 60 (A): N 120.861 120.861 121.336 -0.475 RESID 60 (A): CA 54.555 54.555 54.533 0.022 RESID 60 (A): CB 18.528 18.528 18.235 0.292 RESID 60 (A): H 7.688 7.688 7.623 0.065 RESID 61 (A): N 123.402 123.402 122.477 0.925 RESID 61 (A): HA 3.900 3.900 3.968 -0.068 RESID 61 (A): CA 55.346 55.346 54.831 0.515 RESID 61 (A): CB 19.104 19.104 18.206 0.898 RESID 61 (A): H 8.225 8.225 7.492 0.733 RESID 62 (L): N 118.742 118.742 119.352 -0.610 RESID 62 (L): HA 3.700 3.700 3.766 -0.066 RESID 62 (L): C 171.911 171.911 178.149 -6.238 RESID 62 (L): CA 57.654 57.654 57.764 -0.110 RESID 62 (L): CB 41.905 41.905 41.291 0.614 RESID 62 (L): H 8.336 8.336 8.034 0.301 RESID 63 (Y): N 117.594 117.594 119.533 -1.939 RESID 63 (Y): HA 4.007 4.007 3.991 0.016 RESID 63 (Y): C 179.075 179.075 177.172 1.903 RESID 63 (Y): CA 61.769 61.769 61.443 0.326 RESID 63 (Y): CB 38.071 38.071 38.234 -0.163 RESID 63 (Y): H 7.279 7.279 7.499 -0.220 RESID 64 (K): N 121.077 121.077 120.220 0.857 RESID 64 (K): HA 3.663 3.663 3.845 -0.182 RESID 64 (K): C 176.394 176.394 178.899 -2.505 RESID 64 (K): CA 59.230 59.230 57.932 1.298 RESID 64 (K): CB 32.573 32.573 31.582 0.991 RESID 64 (K): H 8.472 8.472 7.956 0.516 RESID 65 (S): N 117.933 117.933 114.403 3.530 RESID 65 (S): HA 4.160 4.160 4.168 -0.008 RESID 65 (S): C 176.518 176.518 175.870 0.648 RESID 65 (S): CA 61.706 61.706 61.398 0.308 RESID 65 (S): CB 64.022 64.022 62.807 1.215 RESID 65 (S): H 8.500 8.500 7.937 0.563 RESID 66 (K): N 117.248 117.248 120.506 -3.258 RESID 66 (K): HA 4.301 4.301 4.043 0.258 RESID 66 (K): C 179.721 179.721 177.990 1.731 RESID 66 (K): CA 59.165 59.165 58.627 0.538 RESID 66 (K): CB 32.372 32.372 32.312 0.060 RESID 66 (K): H 8.020 8.020 7.731 0.289 RESID 67 (T): N 109.772 109.772 107.937 1.835 RESID 67 (T): HA 3.883 3.883 4.287 -0.404 RESID 67 (T): C 176.237 176.237 175.335 0.902 RESID 67 (T): CA 64.813 64.813 63.239 1.574 RESID 67 (T): CB 69.445 69.445 68.824 0.621 RESID 67 (T): H 7.844 7.844 7.414 0.430 RESID 68 (S): N 115.610 115.610 116.729 -1.119 RESID 68 (S): HA 4.369 4.369 4.456 -0.087 RESID 68 (S): C 174.628 174.628 174.037 0.591 RESID 68 (S): CA 59.242 59.242 58.559 0.683 RESID 68 (S): CB 65.166 65.166 64.356 0.811 RESID 68 (S): H 8.047 8.047 7.503 0.544 RESID 69 (N): N 110.215 110.215 115.842 -5.627 RESID 69 (N): HA 4.181 4.181 4.262 -0.081 RESID 69 (N): C 173.253 173.253 173.847 -0.594 RESID 69 (N): CA 54.302 54.302 54.616 -0.314 RESID 69 (N): CB 38.506 38.506 37.432 1.073 RESID 69 (N): H 8.061 8.061 8.239 -0.178 RESID 70 (K): N 117.312 117.312 119.477 -2.165 RESID 70 (K): HA 4.676 4.676 4.918 -0.242 RESID 70 (K): CA 53.385 53.385 53.554 -0.169 RESID 70 (K): CB 34.049 34.049 34.903 -0.854 RESID 70 (K): H 7.589 7.589 7.571 0.018 RESID 71 (P): HA 4.371 4.371 4.562 -0.191 RESID 71 (P): C 172.189 172.189 176.279 -4.090 RESID 71 (P): CA 62.356 62.356 63.204 -0.848 RESID 71 (P): CB 31.785 31.785 32.410 -0.625 RESID 72 (L): N 122.894 122.894 122.303 0.591 RESID 72 (L): HA 5.392 5.392 4.996 0.396 RESID 72 (L): C 174.422 174.422 175.994 -1.572 RESID 72 (L): CA 52.656 52.656 54.151 -1.495 RESID 72 (L): CB 45.220 45.220 44.011 1.209 RESID 72 (L): H 8.936 8.936 8.175 0.761 RESID 73 (M): N 128.922 128.922 121.362 7.560 RESID 73 (M): C 172.488 172.488 175.476 -2.988 RESID 73 (M): CA 54.806 54.806 54.685 0.121 RESID 73 (M): CB 35.127 35.127 32.248 2.879 RESID 73 (M): H 8.965 8.965 8.605 0.360 RESID 74 (I): N 124.016 124.016 118.746 5.270 RESID 74 (I): HA 4.819 4.819 5.058 -0.239 RESID 74 (I): C 175.018 175.018 175.049 -0.031 RESID 74 (I): CA 59.688 59.688 59.380 0.308 RESID 74 (I): CB 40.407 40.407 40.477 -0.070 RESID 74 (I): H 8.727 8.727 8.091 0.636 RESID 75 (I): N 126.837 126.837 123.693 3.144 RESID 75 (I): HA 4.038 4.038 4.658 -0.620 RESID 75 (I): C 175.282 175.282 174.688 0.594 RESID 75 (I): CA 60.408 60.408 60.220 0.188 RESID 75 (I): CB 40.028 40.028 38.504 1.524 RESID 75 (I): H 8.587 8.587 8.695 -0.108 RESID 76 (H): N 128.633 128.633 128.181 0.452 RESID 76 (H): CA 56.453 56.453 53.849 2.603 RESID 76 (H): CB 29.368 29.368 32.547 -3.179 RESID 76 (H): H 9.145 9.145 8.210 0.935 RESID 77 (H): HA 4.822 4.822 4.712 0.110 RESID 77 (H): C 170.942 170.942 173.184 -2.242 RESID 77 (H): CA 54.441 54.441 54.938 -0.497 RESID 77 (H): CB 34.768 34.768 33.642 1.126 RESID 78 (L): N 114.526 114.526 118.308 -3.782 RESID 78 (L): HA 4.540 4.540 4.561 -0.021 RESID 78 (L): C 177.855 177.855 176.769 1.086 RESID 78 (L): CA 54.020 54.020 53.736 0.284 RESID 78 (L): CB 46.643 46.643 46.056 0.587 RESID 78 (L): H 7.077 7.077 8.494 -1.417 RESID 79 (D): N 123.675 123.675 119.336 4.339 RESID 79 (D): HA 4.452 4.452 4.633 -0.181 RESID 79 (D): C 177.872 177.872 176.579 1.293 RESID 79 (D): CA 57.458 57.458 55.937 1.521 RESID 79 (D): CB 40.739 40.739 41.239 -0.500 RESID 79 (D): H 8.783 8.783 8.581 0.202 RESID 80 (E): N 115.578 115.578 118.501 -2.923 RESID 80 (E): HA 4.156 4.156 4.360 -0.204 RESID 80 (E): C 175.108 175.108 175.844 -0.736 RESID 80 (E): CA 56.661 56.661 56.208 0.453 RESID 80 (E): CB 28.604 28.604 29.251 -0.647 RESID 80 (E): H 9.146 9.146 8.489 0.657 RESID 81 (C): N 125.642 125.642 116.806 8.836 RESID 81 (C): HA 4.814 4.814 4.833 -0.019 RESID 81 (C): C 175.453 175.453 172.470 2.983 RESID 81 (C): CA 56.298 56.298 55.841 0.457 RESID 81 (C): CB 30.378 30.378 29.114 1.264 RESID 81 (C): H 7.146 7.146 7.316 -0.170 RESID 82 (P): HA 4.311 4.311 4.511 -0.200 RESID 82 (P): CA 64.536 64.536 63.828 0.708 RESID 82 (P): CB 32.069 32.069 32.254 -0.185 RESID 83 (H): N 124.416 124.416 124.441 -0.025 RESID 83 (H): HA 4.511 4.511 4.537 -0.026 RESID 83 (H): C 178.820 178.820 177.387 1.433 RESID 83 (H): CA 59.042 59.042 57.013 2.029 RESID 83 (H): CB 28.921 28.921 30.711 -1.790 RESID 83 (H): H 8.936 8.936 8.543 0.393 RESID 84 (S): N 129.973 129.973 120.825 9.148 RESID 84 (S): HA 4.152 4.152 3.493 0.659 RESID 84 (S): C 175.397 175.397 175.674 -0.277 RESID 84 (S): CA 63.873 63.873 61.317 2.556 RESID 84 (S): CB 65.516 65.516 62.853 2.663 RESID 84 (S): H 11.408 11.408 8.770 2.638 RESID 85 (Q): N 118.214 118.214 118.505 -0.291 RESID 85 (Q): HA 3.701 3.701 4.123 -0.422 RESID 85 (Q): C 178.213 178.213 177.253 0.960 RESID 85 (Q): CA 58.201 58.201 57.978 0.223 RESID 85 (Q): CB 27.294 27.294 28.131 -0.837 RESID 85 (Q): H 8.192 8.192 8.350 -0.158 RESID 86 (A): N 121.790 121.790 123.093 -1.303 RESID 86 (A): HA 4.099 4.099 3.950 0.149 RESID 86 (A): C 180.512 180.512 179.049 1.463 RESID 86 (A): CA 54.742 54.742 54.711 0.031 RESID 86 (A): CB 18.559 18.559 18.284 0.275 RESID 86 (A): H 7.748 7.748 8.443 -0.695 RESID 87 (L): N 118.528 118.528 118.078 0.450 RESID 87 (L): HA 4.076 4.076 4.274 -0.198 RESID 87 (L): CA 57.266 57.266 55.798 1.468 RESID 87 (L): CB 41.947 41.947 41.963 -0.016 RESID 87 (L): H 7.918 7.918 7.455 0.463 RESID 88 (K): N 120.398 120.398 120.440 -0.042 RESID 88 (K): H 7.932 7.932 7.654 0.278 RESID 89 (K): N 115.219 115.219 118.512 -3.293 RESID 89 (K): HA 3.790 3.790 4.121 -0.331 RESID 89 (K): C 178.614 178.614 179.081 -0.467 RESID 89 (K): CA 59.308 59.308 59.157 0.151 RESID 89 (K): CB 32.530 32.530 31.910 0.620 RESID 89 (K): H 6.889 6.889 7.861 -0.972 RESID 90 (V): N 110.991 110.991 119.780 -8.789 RESID 90 (V): HA 4.049 4.049 3.809 0.240 RESID 90 (V): C 178.054 178.054 177.759 0.295 RESID 90 (V): CA 64.467 64.467 65.434 -0.967 RESID 90 (V): CB 31.625 31.625 31.295 0.330 RESID 90 (V): H 6.748 6.748 7.282 -0.534 RESID 91 (F): N 124.010 124.010 121.957 2.053 RESID 91 (F): HA 3.829 3.829 4.022 -0.193 RESID 91 (F): C 177.496 177.496 176.462 1.034 RESID 91 (F): CA 61.854 61.854 61.772 0.082 RESID 91 (F): CB 41.828 41.828 38.991 2.837 RESID 91 (F): H 8.722 8.722 8.350 0.372 RESID 92 (A): N 118.444 118.444 116.783 1.661 RESID 92 (A): HA 4.185 4.185 4.326 -0.141 RESID 92 (A): C 180.660 180.660 178.277 2.383 RESID 92 (A): CA 54.288 54.288 53.429 0.859 RESID 92 (A): CB 18.487 18.487 18.847 -0.360 RESID 92 (A): H 8.695 8.695 8.207 0.488 RESID 93 (E): N 112.263 112.263 119.278 -7.015 RESID 93 (E): HA 4.156 4.156 4.338 -0.182 RESID 93 (E): C 175.641 175.641 177.075 -1.434 RESID 93 (E): CA 55.883 55.883 57.150 -1.267 RESID 93 (E): CB 30.495 30.495 30.377 0.118 RESID 93 (E): H 7.108 7.108 7.862 -0.754 RESID 94 (N): N 120.422 120.422 117.776 2.646 RESID 94 (N): HA 4.590 4.590 4.752 -0.162 RESID 94 (N): C 174.151 174.151 174.692 -0.541 RESID 94 (N): CA 54.056 54.056 53.574 0.482 RESID 94 (N): CB 38.723 38.723 39.491 -0.768 RESID 94 (N): H 7.269 7.269 7.985 -0.716 RESID 95 (K): N 127.497 127.497 121.050 6.447 RESID 95 (K): HA 3.770 3.770 4.174 -0.404 RESID 95 (K): C 178.959 178.959 177.440 1.519 RESID 95 (K): CA 59.337 59.337 58.396 0.941 RESID 95 (K): CB 32.170 32.170 33.107 -0.937 RESID 95 (K): H 8.672 8.672 8.551 0.121 RESID 96 (E): N 119.409 119.409 119.733 -0.324 RESID 96 (E): HA 3.984 3.984 4.169 -0.185 RESID 96 (E): C 179.574 179.574 178.237 1.337 RESID 96 (E): CA 59.955 59.955 58.954 1.001 RESID 96 (E): CB 29.246 29.246 28.442 0.804 RESID 96 (E): H 7.988 7.988 8.469 -0.481 RESID 97 (I): N 122.621 122.621 120.942 1.679 RESID 97 (I): HA 3.224 3.224 3.629 -0.405 RESID 97 (I): C 177.158 177.158 177.787 -0.629 RESID 97 (I): CA 65.787 65.787 63.949 1.838 RESID 97 (I): CB 37.710 37.710 37.271 0.439 RESID 97 (I): H 8.484 8.484 8.139 0.345 RESID 98 (Q): N 115.619 115.619 118.231 -2.612 RESID 98 (Q): HA 3.481 3.481 3.089 0.392 RESID 98 (Q): C 178.097 178.097 178.078 0.019 RESID 98 (Q): CA 58.601 58.601 58.920 -0.319 RESID 98 (Q): CB 28.834 28.834 28.182 0.652 RESID 98 (Q): H 8.046 8.046 7.853 0.193 RESID 99 (K): N 116.464 116.464 119.567 -3.103 RESID 99 (K): HA 4.125 4.125 4.086 0.039 RESID 99 (K): C 179.740 179.740 179.578 0.162 RESID 99 (K): CA 57.955 57.955 58.378 -0.423 RESID 99 (K): CB 32.054 32.054 31.999 0.055 RESID 99 (K): H 7.578 7.578 7.366 0.212 RESID 100 (L): N 122.576 122.576 119.762 2.814 RESID 100 (L): HA 4.128 4.128 4.179 -0.051 RESID 100 (L): C 178.481 178.481 179.127 -0.646 RESID 100 (L): CA 57.044 57.044 57.999 -0.955 RESID 100 (L): CB 41.883 41.883 41.857 0.026 RESID 100 (L): H 7.916 7.916 8.382 -0.466 RESID 101 (A): N 119.534 119.534 120.204 -0.670 RESID 101 (A): HA 3.810 3.810 4.421 -0.611 RESID 101 (A): C 177.520 177.520 180.146 -2.626 RESID 101 (A): CA 54.772 54.772 54.357 0.415 RESID 101 (A): CB 17.737 17.737 19.071 -1.334 RESID 101 (A): H 8.511 8.511 7.650 0.861 RESID 102 (E): N 113.081 113.081 118.080 -4.999 RESID 102 (E): HA 4.113 4.113 4.219 -0.106 RESID 102 (E): C 178.295 178.295 177.817 0.478 RESID 102 (E): CA 58.285 58.285 58.789 -0.504 RESID 102 (E): CB 29.952 29.952 29.648 0.304 RESID 102 (E): H 7.039 7.039 8.785 -1.746 RESID 103 (Q): N 116.244 116.244 117.113 -0.869 RESID 103 (Q): HA 4.107 4.107 4.239 -0.132 RESID 103 (Q): C 173.173 173.173 175.591 -2.418 RESID 103 (Q): CA 56.094 56.094 56.228 -0.134 RESID 103 (Q): CB 28.703 28.703 29.312 -0.609 RESID 103 (Q): H 8.167 8.167 7.675 0.492 RESID 104 (F): N 116.822 116.822 116.864 -0.042 RESID 104 (F): HA 4.645 4.645 4.665 -0.020 RESID 104 (F): C 177.346 177.346 175.387 1.959 RESID 104 (F): CA 57.254 57.254 56.988 0.266 RESID 104 (F): CB 40.897 40.897 42.263 -1.366 RESID 104 (F): H 7.633 7.633 7.632 0.001 RESID 105 (V): N 120.799 120.799 121.005 -0.206 RESID 105 (V): HA 3.867 3.867 4.156 -0.289 RESID 105 (V): C 174.191 174.191 174.514 -0.323 RESID 105 (V): CA 63.450 63.450 62.986 0.464 RESID 105 (V): CB 31.566 31.566 32.060 -0.494 RESID 105 (V): H 8.943 8.943 8.795 0.148 RESID 106 (L): N 129.105 129.105 127.281 1.824 RESID 106 (L): HA 4.850 4.850 4.720 0.130 RESID 106 (L): CA 53.854 53.854 53.203 0.651 RESID 106 (L): CB 44.478 44.478 46.175 -1.697 RESID 106 (L): H 8.432 8.432 8.445 -0.013 RESID 107 (L): N 123.682 123.682 125.820 -2.138 RESID 107 (L): H 8.298 8.298 8.470 -0.172 RESID 108 (N): N 125.520 125.520 124.439 1.081 RESID 108 (N): CA 51.631 51.631 55.821 -4.190 RESID 108 (N): CB 41.484 41.484 38.265 3.219 RESID 108 (N): H 9.761 9.761 8.832 0.929 RESID 109 (L): N 122.070 122.070 116.726 5.344 RESID 109 (L): H 8.563 8.563 7.689 0.874 RESID 110 (V): HA 5.100 5.100 4.196 0.904 RESID 110 (V): CA 59.157 59.157 62.733 -3.576 RESID 111 (Y): N 120.641 120.641 126.212 -5.571 RESID 111 (Y): HA 4.569 4.569 4.815 -0.246 RESID 111 (Y): C 175.393 175.393 175.184 0.209 RESID 111 (Y): CA 57.736 57.736 58.772 -1.036 RESID 111 (Y): CB 39.426 39.426 39.517 -0.092 RESID 111 (Y): H 8.255 8.255 8.660 -0.405 RESID 114 (T): HA 4.180 4.180 4.641 -0.461 RESID 114 (T): CA 61.295 61.295 61.467 -0.172 RESID 114 (T): CB 68.683 68.683 70.624 -1.941 RESID 115 (D): N 121.026 121.026 124.719 -3.693 RESID 115 (D): C 177.959 177.959 176.919 1.040 RESID 115 (D): CA 53.276 53.276 53.417 -0.141 RESID 115 (D): H 7.746 7.746 8.491 -0.745 RESID 116 (K): N 129.056 129.056 121.816 7.240 RESID 116 (K): HA 3.828 3.828 4.154 -0.326 RESID 116 (K): C 179.118 179.118 176.379 2.739 RESID 116 (K): CA 57.957 57.957 57.668 0.289 RESID 116 (K): CB 31.273 31.273 31.829 -0.556 RESID 116 (K): H 8.873 8.873 8.566 0.307 RESID 117 (H): N 116.887 116.887 117.785 -0.898 RESID 117 (H): HA 4.290 4.290 4.516 -0.226 RESID 117 (H): C 175.622 175.622 176.182 -0.560 RESID 117 (H): CA 57.865 57.865 58.524 -0.659 RESID 117 (H): CB 27.704 27.704 31.182 -3.478 RESID 117 (H): H 8.707 8.707 8.189 0.518 RESID 118 (L): N 113.733 113.733 118.284 -4.551 RESID 118 (L): HA 4.290 4.290 4.544 -0.254 RESID 118 (L): C 175.949 175.949 176.727 -0.778 RESID 118 (L): CA 53.982 53.982 56.048 -2.066 RESID 118 (L): CB 41.734 41.734 43.544 -1.810 RESID 118 (L): H 7.332 7.332 8.984 -1.652 RESID 119 (S): N 111.979 111.979 112.303 -0.324 RESID 119 (S): HA 4.632 4.632 4.647 -0.015 RESID 119 (S): C 173.830 173.830 172.269 1.561 RESID 119 (S): CA 55.581 55.581 57.067 -1.486 RESID 119 (S): CB 62.367 62.367 63.677 -1.310 RESID 119 (S): H 7.268 7.268 7.653 -0.385 RESID 120 (P): HA 4.384 4.384 4.474 -0.090 RESID 120 (P): C 177.881 177.881 176.079 1.802 RESID 120 (P): CA 65.292 65.292 64.046 1.246 RESID 120 (P): CB 31.942 31.942 31.620 0.322 RESID 121 (D): N 117.614 117.614 117.585 0.029 RESID 121 (D): HA 4.960 4.960 4.717 0.243 RESID 121 (D): C 174.734 174.734 176.638 -1.904 RESID 121 (D): CA 51.999 51.999 53.983 -1.984 RESID 121 (D): CB 40.327 40.327 41.615 -1.288 RESID 121 (D): H 8.882 8.882 7.630 1.252 RESID 122 (G): N 106.815 106.815 109.375 -2.560 RESID 122 (G): C 173.401 173.401 174.437 -1.036 RESID 122 (G): CA 43.814 43.814 45.870 -2.056 RESID 122 (G): H 6.973 6.973 7.546 -0.573 RESID 123 (Q): N 118.319 118.319 122.303 -3.984 RESID 123 (Q): HA 3.984 3.984 4.358 -0.374 RESID 123 (Q): C 174.141 174.141 174.059 0.082 RESID 123 (Q): CA 54.717 54.717 55.541 -0.824 RESID 123 (Q): CB 27.267 27.267 29.414 -2.147 RESID 123 (Q): H 8.224 8.224 8.469 -0.245 RESID 124 (Y): N 117.220 117.220 118.734 -1.514 RESID 124 (Y): HA 4.596 4.596 4.686 -0.090 RESID 124 (Y): C 173.402 173.402 174.643 -1.241 RESID 124 (Y): CA 54.672 54.672 57.271 -2.599 RESID 124 (Y): CB 38.970 38.970 40.638 -1.668 RESID 124 (Y): H 5.954 5.954 7.653 -1.699 RESID 125 (V): N 109.249 109.249 118.848 -9.599 RESID 125 (V): HA 4.572 4.572 4.558 0.014 RESID 125 (V): C 173.254 173.254 174.286 -1.032 RESID 125 (V): CA 57.982 57.982 58.660 -0.678 RESID 125 (V): CB 35.376 35.376 32.406 2.970 RESID 125 (V): H 8.303 8.303 8.659 -0.356 RESID 127 (R): HA 5.178 5.178 3.378 1.800 RESID 127 (R): CA 55.689 55.689 58.459 -2.771 RESID 128 (I): N 127.696 127.696 114.203 13.493 RESID 128 (I): HA 5.088 5.088 5.047 0.041 RESID 128 (I): CA 61.063 61.063 60.215 0.848 RESID 128 (I): CB 39.101 39.101 41.722 -2.621 RESID 128 (I): H 9.099 9.099 8.186 0.913 RESID 129 (M): N 122.683 122.683 120.359 2.324 RESID 129 (M): C 174.006 174.006 173.708 0.298 RESID 129 (M): CA 51.503 51.503 54.414 -2.911 RESID 129 (M): CB 34.764 34.764 38.056 -3.292 RESID 129 (M): H 8.496 8.496 9.141 -0.645 RESID 130 (F): N 118.014 118.014 116.184 1.830 RESID 130 (F): HA 5.589 5.589 5.549 0.040 RESID 130 (F): C 174.811 174.811 173.130 1.681 RESID 130 (F): CA 56.432 56.432 56.642 -0.210 RESID 130 (F): CB 41.941 41.941 40.555 1.386 RESID 130 (F): H 8.573 8.573 7.970 0.603 RESID 131 (V): N 122.847 122.847 120.982 1.865 RESID 131 (V): HA 4.337 4.337 4.353 -0.016 RESID 131 (V): C 174.303 174.303 173.650 0.653 RESID 131 (V): CA 61.405 61.405 60.720 0.685 RESID 131 (V): CB 34.679 34.679 35.994 -1.315 RESID 131 (V): H 9.855 9.855 8.425 1.430 RESID 132 (D): N 128.042 128.042 121.487 6.555 RESID 132 (D): HA 4.883 4.883 4.909 -0.026 RESID 132 (D): C 174.958 174.958 174.225 0.733 RESID 132 (D): CA 53.082 53.082 51.729 1.353 RESID 132 (D): CB 45.484 45.484 44.724 0.760 RESID 132 (D): H 8.399 8.399 8.096 0.303 RESID 133 (P): HA 4.566 4.566 4.645 -0.079 RESID 133 (P): C 175.650 175.650 177.181 -1.531 RESID 133 (P): CA 65.207 65.207 64.595 0.612 RESID 133 (P): CB 31.858 31.858 32.609 -0.751 RESID 134 (S): N 111.171 111.171 113.620 -2.449 RESID 134 (S): HA 4.122 4.122 4.394 -0.272 RESID 134 (S): C 175.303 175.303 176.419 -1.116 RESID 134 (S): CA 60.237 60.237 61.490 -1.253 RESID 134 (S): CB 64.471 64.471 63.612 0.859 RESID 134 (S): H 8.154 8.154 8.541 -0.387 RESID 135 (L): N 118.112 118.112 120.309 -2.197 RESID 135 (L): HA 3.683 3.683 4.216 -0.533 RESID 135 (L): C 175.886 175.886 176.693 -0.807 RESID 135 (L): CA 56.548 56.548 56.216 0.332 RESID 135 (L): CB 36.922 36.922 42.477 -5.555 RESID 135 (L): H 9.194 9.194 9.320 -0.126 RESID 136 (T): N 116.048 116.048 110.586 5.462 RESID 136 (T): HA 4.191 4.191 4.074 0.117 RESID 136 (T): C 173.771 173.771 173.306 0.465 RESID 136 (T): CA 62.123 62.123 63.044 -0.921 RESID 136 (T): CB 70.407 70.407 68.476 1.931 RESID 136 (T): H 7.022 7.022 7.663 -0.641 RESID 137 (V): N 129.098 129.098 120.748 8.350 RESID 137 (V): HA 3.874 3.874 4.245 -0.371 RESID 137 (V): C 177.079 177.079 175.261 1.818 RESID 137 (V): CA 64.163 64.163 60.872 3.291 RESID 137 (V): CB 31.858 31.858 32.590 -0.732 RESID 137 (V): H 9.039 9.039 8.234 0.805 RESID 138 (R): N 128.421 128.421 123.716 4.705 RESID 138 (R): HA 4.724 4.724 4.551 0.173 RESID 138 (R): C 177.315 177.315 175.965 1.350 RESID 138 (R): CA 50.845 50.845 54.932 -4.087 RESID 138 (R): CB 25.210 25.210 31.314 -6.104 RESID 138 (R): H 9.355 9.355 8.767 0.588 RESID 139 (A): N 130.638 130.638 128.797 1.841 RESID 139 (A): HA 4.128 4.128 4.560 -0.432 RESID 139 (A): C 170.819 170.819 177.298 -6.479 RESID 139 (A): CA 53.517 53.517 52.501 1.016 RESID 139 (A): CB 18.047 18.047 17.950 0.098 RESID 139 (A): H 8.340 8.340 8.750 -0.410 RESID 140 (D): N 113.599 113.599 119.455 -5.856 RESID 140 (D): HA 4.356 4.356 4.659 -0.303 RESID 140 (D): C 175.173 175.173 176.159 -0.986 RESID 140 (D): CA 54.097 54.097 54.839 -0.742 RESID 140 (D): CB 39.219 39.219 41.626 -2.406 RESID 140 (D): H 9.653 9.653 7.958 1.695 RESID 141 (I): N 122.867 122.867 122.577 0.290 RESID 141 (I): HA 4.332 4.332 4.020 0.312 RESID 141 (I): C 174.778 174.778 175.215 -0.437 RESID 141 (I): CA 62.464 62.464 62.020 0.444 RESID 141 (I): CB 36.210 36.210 36.767 -0.557 RESID 141 (I): H 7.541 7.541 7.700 -0.159 RESID 142 (T): N 117.525 117.525 122.258 -4.733 RESID 142 (T): HA 4.721 4.721 4.666 0.055 RESID 142 (T): C 175.898 175.898 173.625 2.273 RESID 142 (T): CA 59.199 59.199 60.825 -1.626 RESID 142 (T): CB 71.817 71.817 71.882 -0.065 RESID 142 (T): H 7.816 7.816 7.678 0.138 RESID 143 (G): N 109.853 109.853 111.388 -1.535 RESID 143 (G): C 174.389 174.389 173.918 0.471 RESID 143 (G): CA 44.291 44.291 45.632 -1.341 RESID 143 (G): H 8.891 8.891 8.730 0.161 RESID 144 (R): N 116.076 116.076 116.869 -0.793 RESID 144 (R): HA 4.006 4.006 4.234 -0.228 RESID 144 (R): C 176.521 176.521 175.074 1.447 RESID 144 (R): CA 55.989 55.989 56.195 -0.206 RESID 144 (R): CB 30.851 30.851 31.095 -0.244 RESID 144 (R): H 8.108 8.108 8.095 0.013 RESID 145 (Y): N 123.010 123.010 121.462 1.548 RESID 145 (Y): HA 4.506 4.506 4.929 -0.423 RESID 145 (Y): C 178.395 178.395 175.221 3.174 RESID 145 (Y): CA 57.217 57.217 57.183 0.034 RESID 145 (Y): CB 37.232 37.232 39.430 -2.198 RESID 145 (Y): H 8.825 8.825 8.108 0.717 RESID 146 (S): N 120.152 120.152 117.823 2.329 RESID 146 (S): HA 3.948 3.948 4.359 -0.411 RESID 146 (S): C 174.939 174.939 175.419 -0.480 RESID 146 (S): CA 60.850 60.850 59.833 1.017 RESID 146 (S): CB 62.776 62.776 63.148 -0.372 RESID 146 (S): H 8.616 8.616 8.656 -0.040 RESID 147 (N): N 116.146 116.146 118.471 -2.325 RESID 147 (N): HA 4.558 4.558 4.571 -0.013 RESID 147 (N): C 173.693 173.693 175.346 -1.653 RESID 147 (N): CA 53.209 53.209 55.143 -1.934 RESID 147 (N): CB 37.534 37.534 38.617 -1.083 RESID 147 (N): H 8.374 8.374 8.333 0.041 RESID 148 (R): N 121.673 121.673 117.255 4.418 RESID 148 (R): HA 4.226 4.226 4.354 -0.128 RESID 148 (R): C 176.358 176.358 174.459 1.899 RESID 148 (R): CA 55.251 55.251 56.449 -1.198 RESID 148 (R): CB 30.973 30.973 29.060 1.913 RESID 148 (R): H 6.782 6.782 7.533 -0.751 RESID 149 (L): N 125.966 125.966 126.866 -0.900 RESID 149 (L): HA 3.776 3.776 4.153 -0.377 RESID 149 (L): C 175.787 175.787 175.932 -0.145 RESID 149 (L): CA 57.640 57.640 56.536 1.104 RESID 149 (L): CB 43.153 43.153 42.206 0.947 RESID 149 (L): H 9.976 9.976 8.531 1.445 RESID 150 (Y): N 115.137 115.137 115.709 -0.572 RESID 150 (Y): HA 4.947 4.947 4.640 0.307 RESID 150 (Y): C 174.449 174.449 174.269 0.180 RESID 150 (Y): CA 55.986 55.986 57.266 -1.280 RESID 150 (Y): CB 38.660 38.660 41.465 -2.805 RESID 150 (Y): H 8.272 8.272 7.780 0.492 RESID 151 (A): N 121.349 121.349 125.376 -4.027 RESID 151 (A): HA 5.086 5.086 4.764 0.322 RESID 151 (A): C 177.541 177.541 174.691 2.850 RESID 151 (A): CA 51.614 51.614 52.332 -0.718 RESID 151 (A): CB 21.262 21.262 20.592 0.670 RESID 151 (A): H 7.515 7.515 8.474 -0.959 RESID 152 (Y): N 115.287 115.287 122.693 -7.406 RESID 152 (Y): HA 4.693 4.693 4.599 0.094 RESID 152 (Y): C 173.749 173.749 174.043 -0.294 RESID 152 (Y): CA 58.142 58.142 59.159 -1.017 RESID 152 (Y): CB 42.827 42.827 40.452 2.375 RESID 152 (Y): H 6.916 6.916 8.597 -1.681 RESID 153 (E): N 122.624 122.624 120.401 2.223 RESID 153 (E): HA 4.951 4.951 4.996 -0.045 RESID 153 (E): C 175.895 175.895 175.689 0.206 RESID 153 (E): CA 54.029 54.029 53.393 0.636 RESID 153 (E): CB 29.513 29.513 30.061 -0.548 RESID 153 (E): H 9.508 9.508 8.270 1.238 RESID 154 (P): HA 4.119 4.119 4.426 -0.307 RESID 154 (P): C 176.457 176.457 177.109 -0.652 RESID 154 (P): CA 66.240 66.240 64.985 1.255 RESID 154 (P): CB 31.682 31.682 31.846 -0.164 RESID 155 (A): N 114.721 114.721 120.753 -6.032 RESID 155 (A): HA 4.372 4.372 4.206 0.166 RESID 155 (A): C 178.528 178.528 178.577 -0.049 RESID 155 (A): CA 53.148 53.148 54.324 -1.176 RESID 155 (A): CB 18.782 18.782 18.826 -0.044 RESID 155 (A): H 7.697 7.697 7.990 -0.293 RESID 156 (D): N 117.502 117.502 117.888 -0.386 RESID 156 (D): HA 5.154 5.154 4.873 0.281 RESID 156 (D): C 176.756 176.756 177.259 -0.503 RESID 156 (D): CA 54.742 54.742 54.935 -0.193 RESID 156 (D): CB 42.326 42.326 40.806 1.520 RESID 156 (D): H 8.493 8.493 7.927 0.566 RESID 157 (T): N 111.372 111.372 115.480 -4.108 RESID 157 (T): HA 3.738 3.738 3.957 -0.219 RESID 157 (T): C 176.023 176.023 175.832 0.191 RESID 157 (T): CA 66.673 66.673 66.281 0.392 RESID 157 (T): CB 67.967 67.967 68.084 -0.117 RESID 157 (T): H 7.428 7.428 7.524 -0.096 RESID 158 (A): N 123.853 123.853 124.494 -0.641 RESID 158 (A): HA 4.133 4.133 4.066 0.067 RESID 158 (A): C 179.987 179.987 179.401 0.586 RESID 158 (A): CA 55.545 55.545 55.051 0.494 RESID 158 (A): CB 17.458 17.458 17.885 -0.427 RESID 158 (A): H 8.663 8.663 8.426 0.237 RESID 159 (L): N 121.199 121.199 118.815 2.384 RESID 159 (L): HA 4.229 4.229 4.032 0.197 RESID 159 (L): C 178.342 178.342 178.899 -0.557 RESID 159 (L): CA 57.329 57.329 57.286 0.043 RESID 159 (L): CB 41.956 41.956 42.104 -0.148 RESID 159 (L): H 7.444 7.444 7.993 -0.549 RESID 160 (L): N 119.836 119.836 118.988 0.848 RESID 160 (L): HA 3.963 3.963 3.981 -0.018 RESID 160 (L): C 178.168 178.168 179.121 -0.953 RESID 160 (L): CA 58.475 58.475 57.578 0.897 RESID 160 (L): CB 40.915 40.915 41.568 -0.653 RESID 160 (L): H 8.430 8.430 7.710 0.720 RESID 161 (L): N 120.046 120.046 122.102 -2.056 RESID 161 (L): HA 4.000 4.000 3.946 0.054 RESID 161 (L): C 178.848 178.848 178.316 0.532 RESID 161 (L): CA 58.524 58.524 58.265 0.259 RESID 161 (L): CB 42.005 42.005 41.566 0.439 RESID 161 (L): H 8.127 8.127 8.540 -0.413 RESID 162 (D): N 119.057 119.057 118.286 0.771 RESID 162 (D): HA 4.267 4.267 4.245 0.022 RESID 162 (D): C 179.299 179.299 178.478 0.821 RESID 162 (D): CA 57.699 57.699 57.641 0.059 RESID 162 (D): CB 40.564 40.564 40.788 -0.224 RESID 162 (D): H 7.872 7.872 8.464 -0.592 RESID 163 (N): N 122.268 122.268 118.353 3.915 RESID 163 (N): HA 4.423 4.423 4.422 0.001 RESID 163 (N): C 177.256 177.256 177.769 -0.513 RESID 163 (N): CA 54.502 54.502 56.265 -1.763 RESID 163 (N): CB 36.821 36.821 38.794 -1.973 RESID 163 (N): H 8.711 8.711 7.974 0.737 RESID 164 (M): N 122.448 122.448 119.383 3.065 RESID 164 (M): HA 3.583 3.583 4.030 -0.447 RESID 164 (M): C 178.272 178.272 178.169 0.103 RESID 164 (M): CA 59.617 59.617 59.459 0.158 RESID 164 (M): CB 34.481 34.481 32.672 1.809 RESID 164 (M): H 8.704 8.704 8.523 0.181 RESID 165 (K): N 117.243 117.243 119.027 -1.784 RESID 165 (K): HA 3.869 3.869 3.855 0.014 RESID 165 (K): C 180.050 180.050 178.807 1.243 RESID 165 (K): CA 60.517 60.517 59.639 0.878 RESID 165 (K): CB 31.836 31.836 32.122 -0.286 RESID 165 (K): H 7.767 7.767 8.120 -0.353 RESID 166 (K): N 120.486 120.486 118.225 2.261 RESID 166 (K): HA 3.853 3.853 3.941 -0.088 RESID 166 (K): C 179.232 179.232 177.223 2.009 RESID 166 (K): CA 60.171 60.171 58.648 1.522 RESID 166 (K): CB 32.783 32.783 32.485 0.298 RESID 166 (K): H 7.914 7.914 7.956 -0.042 RESID 167 (A): N 122.426 122.426 119.986 2.440 RESID 167 (A): HA 3.625 3.625 3.407 0.218 RESID 167 (A): C 177.616 177.616 178.639 -1.023 RESID 167 (A): CA 54.246 54.246 53.352 0.894 RESID 167 (A): CB 18.261 18.261 18.638 -0.377 RESID 167 (A): H 7.801 7.801 7.083 0.718 RESID 168 (L): N 113.735 113.735 116.834 -3.099 RESID 168 (L): HA 3.747 3.747 3.952 -0.205 RESID 168 (L): C 177.322 177.322 176.245 1.077 RESID 168 (L): CA 55.892 55.892 56.148 -0.257 RESID 168 (L): CB 42.159 42.159 42.189 -0.030 RESID 168 (L): H 7.010 7.010 7.171 -0.161 RESID 169 (K): N 123.034 123.034 120.213 2.821 RESID 169 (K): HA 4.331 4.331 4.405 -0.074 RESID 169 (K): C 174.307 174.307 175.149 -0.842 RESID 169 (K): CA 55.382 55.382 54.418 0.964 RESID 169 (K): CB 29.718 29.718 32.150 -2.432 RESID 169 (K): H 7.202 7.202 7.161 0.041 RESID 170 (L): N 120.490 120.490 124.960 -4.470 RESID 170 (L): HA 3.980 3.980 4.226 -0.246 RESID 170 (L): C 178.427 178.427 176.771 1.656 RESID 170 (L): CA 54.884 54.884 56.123 -1.239 RESID 170 (L): CB 40.903 40.903 42.432 -1.529 RESID 170 (L): H 7.334 7.334 8.359 -1.025 RESID 171 (L): N 120.084 120.084 119.853 0.231 RESID 171 (L): HA 4.040 4.040 3.998 0.042 RESID 171 (L): C 178.231 178.231 177.185 1.046 RESID 171 (L): CA 55.750 55.750 55.624 0.126 RESID 171 (L): CB 41.734 41.734 41.413 0.321 RESID 171 (L): H 8.614 8.614 8.660 -0.046 RESID 172 (K): N 121.059 121.059 119.166 1.893 RESID 172 (K): HA 4.333 4.333 3.876 0.458 RESID 172 (K): C 174.388 174.388 177.115 -2.727 RESID 172 (K): CA 55.903 55.903 57.897 -1.994 RESID 172 (K): CB 32.681 32.681 31.771 0.910 RESID 172 (K): H 8.468 8.468 8.440 0.028 RESID 173 (T): N 116.267 116.267 109.781 6.486 RESID 173 (T): HA 4.261 4.261 3.883 0.378 RESID 173 (T): C 174.267 174.267 173.912 0.355 RESID 173 (T): CA 61.867 61.867 64.519 -2.652 RESID 173 (T): CB 69.848 69.848 67.802 2.046 RESID 173 (T): H 8.095 8.095 8.512 -0.417 RESID 174 (E): N 123.648 123.648 125.887 -2.239 RESID 174 (E): HA 4.288 4.288 4.201 0.087 RESID 174 (E): C 175.178 175.178 175.948 -0.770 RESID 174 (E): CA 56.205 56.205 55.982 0.223 RESID 174 (E): CB 30.353 30.353 29.657 0.696 RESID 174 (E): H 8.293 8.293 8.143 0.150 N HA C CA CB H RESID 53 (I): ----- ----- ----- ----- -2.071 ----- RESID 58 (Y): ----- 0.265 -0.302 -1.601 0.219 ----- RESID 59 (E): -0.486 ----- ----- 1.107 -0.129 0.314 RESID 60 (A): -0.475 ----- ----- 0.022 0.292 0.065 RESID 61 (A): 0.925 -0.068 ----- 0.515 0.898 0.733 RESID 62 (L): -0.610 -0.066 -6.238 -0.110 0.614 0.301 RESID 63 (Y): -1.939 0.016 1.903 0.326 -0.163 -0.220 RESID 64 (K): 0.857 -0.182 -2.505 1.298 0.991 0.516 RESID 65 (S): 3.530 -0.008 0.648 0.308 1.215 0.563 RESID 66 (K): -3.258 0.258 1.731 0.538 0.060 0.289 RESID 67 (T): 1.835 -0.404 0.902 1.574 0.621 0.430 RESID 68 (S): -1.119 -0.087 0.591 0.683 0.811 0.544 RESID 69 (N): -5.627 -0.081 -0.594 -0.314 1.073 -0.178 RESID 70 (K): -2.165 -0.242 ----- -0.169 -0.854 0.018 RESID 71 (P): ----- -0.191 -4.090 -0.848 -0.625 ----- RESID 72 (L): 0.591 0.396 -1.572 -1.495 1.209 0.761 RESID 73 (M): 7.560 ----- -2.988 0.121 2.879 0.360 RESID 74 (I): 5.270 -0.239 -0.031 0.308 -0.070 0.636 RESID 75 (I): 3.144 -0.620 0.594 0.188 1.524 -0.108 RESID 76 (H): 0.452 ----- ----- 2.603 -3.179 0.935 RESID 77 (H): ----- 0.110 -2.242 -0.497 1.126 ----- RESID 78 (L): -3.782 -0.021 1.086 0.284 0.587 -1.417 RESID 79 (D): 4.339 -0.181 1.293 1.521 -0.500 0.202 RESID 80 (E): -2.923 -0.204 -0.736 0.453 -0.647 0.657 RESID 81 (C): 8.836 -0.019 2.983 0.457 1.264 -0.170 RESID 82 (P): ----- -0.200 ----- 0.708 -0.185 ----- RESID 83 (H): -0.025 -0.026 1.433 2.029 -1.790 0.393 RESID 84 (S): 9.148 0.659 -0.277 2.556 2.663 2.638 RESID 85 (Q): -0.291 -0.422 0.960 0.223 -0.837 -0.158 RESID 86 (A): -1.303 0.149 1.463 0.031 0.275 -0.695 RESID 87 (L): 0.450 -0.198 ----- 1.468 -0.016 0.463 RESID 88 (K): -0.042 ----- ----- ----- ----- 0.278 RESID 89 (K): -3.293 -0.331 -0.467 0.151 0.620 -0.972 RESID 90 (V): -8.789 0.240 0.295 -0.967 0.330 -0.534 RESID 91 (F): 2.053 -0.193 1.034 0.082 2.837 0.372 RESID 92 (A): 1.661 -0.141 2.383 0.859 -0.360 0.488 RESID 93 (E): -7.015 -0.182 -1.434 -1.267 0.118 -0.754 RESID 94 (N): 2.646 -0.162 -0.541 0.482 -0.768 -0.716 RESID 95 (K): 6.447 -0.404 1.519 0.941 -0.937 0.121 RESID 96 (E): -0.324 -0.185 1.337 1.001 0.804 -0.481 RESID 97 (I): 1.679 -0.405 -0.629 1.838 0.439 0.345 RESID 98 (Q): -2.612 0.392 0.019 -0.319 0.652 0.193 RESID 99 (K): -3.103 0.039 0.162 -0.423 0.055 0.212 RESID 100 (L): 2.814 -0.051 -0.646 -0.955 0.026 -0.466 RESID 101 (A): -0.670 -0.611 -2.626 0.415 -1.334 0.861 RESID 102 (E): -4.999 -0.106 0.478 -0.504 0.304 -1.746 RESID 103 (Q): -0.869 -0.132 -2.418 -0.134 -0.609 0.492 RESID 104 (F): -0.042 -0.020 1.959 0.266 -1.366 0.001 RESID 105 (V): -0.206 -0.289 -0.323 0.464 -0.494 0.148 RESID 106 (L): 1.824 0.130 ----- 0.651 -1.697 -0.013 RESID 107 (L): -2.138 ----- ----- ----- ----- -0.172 RESID 108 (N): 1.081 ----- ----- -4.190 3.219 0.929 RESID 109 (L): 5.344 ----- ----- ----- ----- 0.874 RESID 110 (V): ----- 0.904 ----- -3.576 ----- ----- RESID 111 (Y): -5.571 -0.246 0.209 -1.036 -0.092 -0.405 RESID 114 (T): ----- -0.461 ----- -0.172 -1.941 ----- RESID 115 (D): -3.693 ----- 1.040 -0.141 ----- -0.745 RESID 116 (K): 7.240 -0.326 2.739 0.289 -0.556 0.307 RESID 117 (H): -0.898 -0.226 -0.560 -0.659 -3.478 0.518 RESID 118 (L): -4.551 -0.254 -0.778 -2.066 -1.810 -1.652 RESID 119 (S): -0.324 -0.015 1.561 -1.486 -1.310 -0.385 RESID 120 (P): ----- -0.090 1.802 1.246 0.322 ----- RESID 121 (D): 0.029 0.243 -1.904 -1.984 -1.288 1.252 RESID 122 (G): -2.560 ----- -1.036 -2.056 ----- -0.573 RESID 123 (Q): -3.984 -0.374 0.082 -0.824 -2.147 -0.245 RESID 124 (Y): -1.514 -0.090 -1.241 -2.599 -1.668 -1.699 RESID 125 (V): -9.599 0.014 -1.032 -0.678 2.970 -0.356 RESID 127 (R): ----- 1.800 ----- -2.771 ----- ----- RESID 128 (I): 13.493 0.041 ----- 0.848 -2.621 0.913 RESID 129 (M): 2.324 ----- 0.298 -2.911 -3.292 -0.645 RESID 130 (F): 1.830 0.040 1.681 -0.210 1.386 0.603 RESID 131 (V): 1.865 -0.016 0.653 0.685 -1.315 1.430 RESID 132 (D): 6.555 -0.026 0.733 1.353 0.760 0.303 RESID 133 (P): ----- -0.079 -1.531 0.612 -0.751 ----- RESID 134 (S): -2.449 -0.272 -1.116 -1.253 0.859 -0.387 RESID 135 (L): -2.197 -0.533 -0.807 0.332 -5.555 -0.126 RESID 136 (T): 5.462 0.117 0.465 -0.921 1.931 -0.641 RESID 137 (V): 8.350 -0.371 1.818 3.291 -0.732 0.805 RESID 138 (R): 4.705 0.173 1.350 -4.087 -6.104 0.588 RESID 139 (A): 1.841 -0.432 -6.479 1.016 0.098 -0.410 RESID 140 (D): -5.856 -0.303 -0.986 -0.742 -2.406 1.695 RESID 141 (I): 0.290 0.312 -0.437 0.444 -0.557 -0.159 RESID 142 (T): -4.733 0.055 2.273 -1.626 -0.065 0.138 RESID 143 (G): -1.535 ----- 0.471 -1.341 ----- 0.161 RESID 144 (R): -0.793 -0.228 1.447 -0.206 -0.244 0.013 RESID 145 (Y): 1.548 -0.423 3.174 0.034 -2.198 0.717 RESID 146 (S): 2.329 -0.411 -0.480 1.017 -0.372 -0.040 RESID 147 (N): -2.325 -0.013 -1.653 -1.934 -1.083 0.041 RESID 148 (R): 4.418 -0.128 1.899 -1.198 1.913 -0.751 RESID 149 (L): -0.900 -0.377 -0.145 1.104 0.947 1.445 RESID 150 (Y): -0.572 0.307 0.180 -1.280 -2.805 0.492 RESID 151 (A): -4.027 0.322 2.850 -0.718 0.670 -0.959 RESID 152 (Y): -7.406 0.094 -0.294 -1.017 2.375 -1.681 RESID 153 (E): 2.223 -0.045 0.206 0.636 -0.548 1.238 RESID 154 (P): ----- -0.307 -0.652 1.255 -0.164 ----- RESID 155 (A): -6.032 0.166 -0.049 -1.176 -0.044 -0.293 RESID 156 (D): -0.386 0.281 -0.503 -0.193 1.520 0.566 RESID 157 (T): -4.108 -0.219 0.191 0.392 -0.117 -0.096 RESID 158 (A): -0.641 0.067 0.586 0.494 -0.427 0.237 RESID 159 (L): 2.384 0.197 -0.557 0.043 -0.148 -0.549 RESID 160 (L): 0.848 -0.018 -0.953 0.897 -0.653 0.720 RESID 161 (L): -2.056 0.054 0.532 0.259 0.439 -0.413 RESID 162 (D): 0.771 0.022 0.821 0.059 -0.224 -0.592 RESID 163 (N): 3.915 0.001 -0.513 -1.763 -1.973 0.737 RESID 164 (M): 3.065 -0.447 0.103 0.158 1.809 0.181 RESID 165 (K): -1.784 0.014 1.243 0.878 -0.286 -0.353 RESID 166 (K): 2.261 -0.088 2.009 1.522 0.298 -0.042 RESID 167 (A): 2.440 0.218 -1.023 0.894 -0.377 0.718 RESID 168 (L): -3.099 -0.205 1.077 -0.257 -0.030 -0.161 RESID 169 (K): 2.821 -0.074 -0.842 0.964 -2.432 0.041 RESID 170 (L): -4.470 -0.246 1.656 -1.239 -1.529 -1.025 RESID 171 (L): 0.231 0.042 1.046 0.126 0.321 -0.046 RESID 172 (K): 1.893 0.458 -2.727 -1.994 0.910 0.028 RESID 173 (T): 6.486 0.378 0.355 -2.652 2.046 -0.417 RESID 174 (E): -2.239 0.087 -0.770 0.223 0.696 0.150 DATA CS_STAT_INFO N RMS: 3.937 ppm Count: 105 Average Difference: -0.162 +/- 3.952 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 107 Average Difference: 0.049 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 1.665 ppm Count: 98 Average Difference: -0.016 +/- 1.673 ppm DATA CS_STAT_INFO CA RMS: 1.332 ppm Count: 112 Average Difference: 0.152 +/- 1.329 ppm DATA CS_STAT_INFO CB RMS: 1.579 ppm Count: 108 Average Difference: 0.193 +/- 1.575 ppm DATA CS_STAT_INFO HN RMS: 0.723 ppm Count: 105 Average Difference: -0.062 +/- 0.724 ppm