For BMRB entry 17604: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (N): N 115.717 115.717 119.787 -4.070 RESID 2 (N): HA 4.511 4.511 4.576 -0.065 RESID 2 (N): CA 52.425 52.425 52.053 0.372 RESID 2 (N): H 6.884 6.884 7.735 -0.851 RESID 3 (I): N 116.556 116.556 119.961 -3.405 RESID 3 (I): C 174.025 174.025 176.433 -2.408 RESID 3 (I): H 8.891 8.891 8.496 0.395 RESID 4 (F): N 121.687 121.687 118.791 2.896 RESID 4 (F): HA 4.078 4.078 4.197 -0.119 RESID 4 (F): C 177.177 177.177 178.080 -0.903 RESID 4 (F): CA 60.599 60.599 62.280 -1.681 RESID 4 (F): H 7.295 7.295 8.036 -0.741 RESID 5 (E): N 118.203 118.203 119.563 -1.360 RESID 5 (E): HA 3.841 3.841 3.909 -0.068 RESID 5 (E): C 178.279 178.279 179.048 -0.769 RESID 5 (E): CA 58.776 58.776 59.168 -0.392 RESID 5 (E): H 7.886 7.886 8.597 -0.711 RESID 6 (M): N 118.175 118.175 120.914 -2.739 RESID 6 (M): HA 3.243 3.243 3.789 -0.546 RESID 6 (M): C 177.116 177.116 178.045 -0.929 RESID 6 (M): CA 58.652 58.652 59.247 -0.595 RESID 7 (L): N 116.108 116.108 118.285 -2.177 RESID 7 (L): HA 3.954 3.954 3.962 -0.008 RESID 7 (L): C 178.529 178.529 178.783 -0.254 RESID 7 (L): H 8.029 8.029 8.218 -0.189 RESID 8 (R): N 120.650 120.650 120.127 0.523 RESID 8 (R): HA 3.563 3.563 3.860 -0.297 RESID 8 (R): C 180.117 180.117 178.770 1.347 RESID 8 (R): H 8.121 8.121 8.133 -0.012 RESID 9 (I): N 120.885 120.885 118.551 2.334 RESID 9 (I): HA 3.487 3.487 3.783 -0.296 RESID 9 (I): C 177.395 177.395 177.311 0.084 RESID 9 (I): H 7.619 7.619 7.968 -0.349 RESID 10 (D): N 117.684 117.684 117.811 -0.127 RESID 10 (D): C 177.857 177.857 178.171 -0.314 RESID 10 (D): CA 58.262 58.262 56.961 1.301 RESID 10 (D): H 8.012 8.012 7.994 0.018 RESID 11 (E): N 115.103 115.103 115.848 -0.745 RESID 11 (E): HA 4.548 4.548 4.581 -0.033 RESID 11 (E): C 178.204 178.204 177.509 0.695 RESID 11 (E): CA 55.407 55.407 55.947 -0.540 RESID 11 (E): H 8.837 8.837 8.301 0.536 RESID 12 (G): N 109.255 109.255 108.568 0.687 RESID 12 (G): C 170.041 170.041 171.933 -1.892 RESID 13 (L): N 117.280 117.280 121.463 -4.183 RESID 13 (L): C 175.609 175.609 175.117 0.492 RESID 13 (L): H 7.770 7.770 8.213 -0.443 RESID 14 (R): N 126.444 126.444 125.083 1.361 RESID 14 (R): HA 4.665 4.665 4.656 0.009 RESID 14 (R): C 175.900 175.900 175.903 -0.003 RESID 14 (R): CA 54.091 54.091 54.879 -0.788 RESID 14 (R): H 8.272 8.272 8.228 0.044 RESID 15 (L): N 122.951 122.951 121.326 1.625 RESID 15 (L): C 173.723 173.723 176.046 -2.323 RESID 15 (L): H 8.806 8.806 8.650 0.156 RESID 16 (K): N 114.983 114.983 119.353 -4.370 RESID 16 (K): HA 5.421 5.421 5.259 0.162 RESID 16 (K): C 176.104 176.104 176.752 -0.648 RESID 16 (K): CA 53.588 53.588 54.201 -0.613 RESID 16 (K): H 7.124 7.124 7.318 -0.194 RESID 17 (I): N 120.664 120.664 126.322 -5.658 RESID 17 (I): HA 4.133 4.133 4.291 -0.158 RESID 17 (I): C 174.773 174.773 176.490 -1.717 RESID 17 (I): H 7.556 7.556 8.257 -0.701 RESID 18 (Y): N 127.713 127.713 125.979 1.734 RESID 18 (Y): HA 5.114 5.114 5.116 -0.002 RESID 18 (Y): C 172.709 172.709 173.525 -0.816 RESID 18 (Y): CA 55.288 55.288 55.294 -0.006 RESID 18 (Y): H 9.391 9.391 9.090 0.301 RESID 19 (K): N 122.584 122.584 120.911 1.673 RESID 19 (K): HA 4.563 4.563 4.552 0.011 RESID 19 (K): C 176.060 176.060 176.222 -0.162 RESID 19 (K): CA 55.025 55.025 55.005 0.020 RESID 19 (K): H 8.342 8.342 8.414 -0.072 RESID 20 (D): N 124.864 124.864 124.505 0.359 RESID 20 (D): HA 4.571 4.571 4.755 -0.184 RESID 20 (D): C 178.088 178.088 178.270 -0.182 RESID 20 (D): CA 52.720 52.720 53.179 -0.459 RESID 20 (D): H 8.509 8.509 8.815 -0.306 RESID 21 (T): N 110.253 110.253 109.442 0.811 RESID 21 (T): HA 3.978 3.978 4.059 -0.081 RESID 21 (T): C 175.847 175.847 175.747 0.100 RESID 21 (T): CA 65.115 65.115 64.866 0.249 RESID 21 (T): H 7.975 7.975 8.569 -0.594 RESID 22 (E): N 120.058 120.058 119.934 0.124 RESID 22 (E): HA 4.160 4.160 4.268 -0.108 RESID 22 (E): C 175.511 175.511 176.319 -0.808 RESID 22 (E): CA 55.972 55.972 55.855 0.117 RESID 23 (G): N 106.801 106.801 106.745 0.056 RESID 23 (G): C 173.498 173.498 174.052 -0.554 RESID 23 (G): H 7.831 7.831 7.810 0.021 RESID 24 (Y): N 120.577 120.577 119.518 1.059 RESID 24 (Y): HA 4.949 4.949 4.513 0.436 RESID 24 (Y): C 177.646 177.646 175.787 1.859 RESID 24 (Y): CA 54.705 54.705 56.451 -1.746 RESID 24 (Y): H 8.190 8.190 8.062 0.128 RESID 25 (Y): N 122.599 122.599 123.193 -0.594 RESID 25 (Y): HA 4.893 4.893 4.889 0.004 RESID 25 (Y): C 175.225 175.225 176.200 -0.975 RESID 25 (Y): CA 59.831 59.831 60.010 -0.179 RESID 25 (Y): H 8.730 8.730 8.882 -0.152 RESID 26 (T): N 120.566 120.566 118.039 2.527 RESID 26 (T): C 170.704 170.704 172.606 -1.902 RESID 26 (T): CA 60.848 60.848 61.276 -0.428 RESID 26 (T): H 9.394 9.394 9.066 0.328 RESID 27 (I): N 120.480 120.480 120.675 -0.195 RESID 27 (I): HA 4.635 4.635 4.515 0.120 RESID 27 (I): C 172.588 172.588 174.634 -2.046 RESID 27 (I): H 8.842 8.842 8.524 0.318 RESID 28 (G): N 112.034 112.034 112.805 -0.771 RESID 28 (G): C 174.725 174.725 174.197 0.528 RESID 28 (G): H 8.585 8.585 8.799 -0.214 RESID 29 (I): N 134.307 134.307 125.119 9.188 RESID 29 (I): C 176.641 176.641 176.630 0.011 RESID 29 (I): H 10.269 10.269 8.648 1.621 RESID 30 (G): N 107.697 107.697 112.471 -4.774 RESID 30 (G): C 173.103 173.103 174.219 -1.116 RESID 30 (G): CA 46.647 46.647 46.053 0.594 RESID 30 (G): H 8.159 8.159 8.392 -0.233 RESID 31 (H): N 115.580 115.580 120.120 -4.540 RESID 31 (H): HA 4.344 4.344 4.623 -0.279 RESID 31 (H): C 173.242 173.242 174.589 -1.347 RESID 31 (H): CA 56.657 56.657 54.836 1.821 RESID 31 (H): H 8.274 8.274 8.402 -0.128 RESID 32 (L): N 131.965 131.965 128.652 3.313 RESID 32 (L): C 176.441 176.441 175.647 0.794 RESID 32 (L): H 7.916 7.916 8.278 -0.362 RESID 33 (L): N 125.891 125.891 126.358 -0.467 RESID 33 (L): HA 4.497 4.497 4.362 0.135 RESID 33 (L): C 176.188 176.188 177.125 -0.937 RESID 33 (L): H 9.078 9.078 8.782 0.296 RESID 34 (T): N 109.694 109.694 109.022 0.672 RESID 34 (T): HA 4.465 4.465 4.391 0.074 RESID 34 (T): C 171.627 171.627 172.300 -0.673 RESID 34 (T): CA 60.050 60.050 61.358 -1.308 RESID 34 (T): H 7.266 7.266 7.380 -0.114 RESID 35 (K): N 124.851 124.851 122.567 2.284 RESID 35 (K): C 176.730 176.730 176.758 -0.028 RESID 35 (K): H 8.583 8.583 8.280 0.303 RESID 36 (S): N 119.457 119.457 117.701 1.756 RESID 36 (S): H 8.748 8.748 7.815 0.933 RESID 37 (P): HA 4.885 4.885 4.581 0.304 RESID 37 (P): C 177.051 177.051 176.804 0.247 RESID 37 (P): CA 63.229 63.229 63.433 -0.204 RESID 38 (S): N 116.302 116.302 116.093 0.209 RESID 38 (S): HA 4.730 4.730 4.571 0.159 RESID 38 (S): C 174.400 174.400 175.314 -0.914 RESID 38 (S): CA 56.315 56.315 56.688 -0.373 RESID 38 (S): H 8.230 8.230 7.747 0.483 RESID 39 (L): N 133.066 133.066 130.483 2.583 RESID 39 (L): HA 3.444 3.444 3.351 0.093 RESID 39 (L): C 178.462 178.462 177.569 0.893 RESID 39 (L): H 8.961 8.961 8.792 0.169 RESID 40 (N): N 116.781 116.781 117.516 -0.735 RESID 40 (N): C 178.279 178.279 177.436 0.843 RESID 40 (N): H 8.282 8.282 8.220 0.062 RESID 41 (A): N 123.917 123.917 122.976 0.941 RESID 41 (A): HA 4.213 4.213 3.997 0.216 RESID 41 (A): C 179.882 179.882 178.894 0.988 RESID 41 (A): CA 54.713 54.713 54.929 -0.216 RESID 41 (A): H 7.746 7.746 7.595 0.151 RESID 42 (A): N 120.972 120.972 121.297 -0.325 RESID 42 (A): HA 3.741 3.741 3.875 -0.134 RESID 42 (A): C 178.822 178.822 179.453 -0.631 RESID 42 (A): CA 55.433 55.433 55.104 0.329 RESID 42 (A): H 7.593 7.593 7.857 -0.264 RESID 43 (K): N 117.113 117.113 118.142 -1.029 RESID 43 (K): C 177.715 177.715 178.921 -1.206 RESID 43 (K): H 8.400 8.400 8.252 0.148 RESID 44 (S): N 113.825 113.825 115.252 -1.427 RESID 44 (S): C 177.955 177.955 176.608 1.347 RESID 44 (S): CA 61.708 61.708 61.394 0.314 RESID 44 (S): H 7.927 7.927 8.146 -0.219 RESID 45 (E): N 120.104 120.104 121.230 -1.126 RESID 45 (E): HA 4.121 4.121 4.043 0.078 RESID 45 (E): C 179.367 179.367 179.150 0.217 RESID 45 (E): CA 58.516 58.516 58.999 -0.483 RESID 46 (L): N 122.714 122.714 122.367 0.347 RESID 46 (L): C 177.304 177.304 178.308 -1.004 RESID 46 (L): H 8.304 8.304 8.317 -0.013 RESID 47 (D): N 120.220 120.220 119.880 0.340 RESID 47 (D): C 181.023 181.023 179.127 1.896 RESID 47 (D): CA 57.266 57.266 57.418 -0.152 RESID 47 (D): H 8.651 8.651 8.425 0.226 RESID 48 (K): N 120.884 120.884 120.007 0.877 RESID 48 (K): HA 4.010 4.010 4.063 -0.053 RESID 48 (K): C 178.238 178.238 178.306 -0.068 RESID 48 (K): CA 59.110 59.110 58.870 0.240 RESID 48 (K): H 7.794 7.794 7.931 -0.137 RESID 49 (A): N 121.076 121.076 121.931 -0.855 RESID 49 (A): HA 4.166 4.166 4.221 -0.055 RESID 49 (A): C 179.471 179.471 179.198 0.273 RESID 49 (A): CA 54.367 54.367 54.554 -0.188 RESID 49 (A): H 7.926 7.926 7.967 -0.041 RESID 50 (I): N 114.845 114.845 115.947 -1.102 RESID 50 (I): HA 4.077 4.077 4.049 0.028 RESID 50 (I): C 177.256 177.256 177.208 0.048 RESID 50 (I): H 8.379 8.379 7.712 0.667 RESID 51 (G): N 109.206 109.206 109.792 -0.586 RESID 51 (G): C 173.731 173.731 173.777 -0.046 RESID 51 (G): H 8.380 8.380 8.380 0.000 RESID 52 (R): N 115.489 115.489 116.559 -1.070 RESID 52 (R): HA 4.566 4.566 4.522 0.044 RESID 52 (R): C 172.318 172.318 173.393 -1.075 RESID 52 (R): H 7.656 7.656 7.632 0.024 RESID 53 (N): N 115.422 115.422 120.462 -5.040 RESID 53 (N): C 175.434 175.434 174.999 0.435 RESID 53 (N): H 8.275 8.275 8.687 -0.412 RESID 54 (T): N 119.611 119.611 118.057 1.554 RESID 54 (T): HA 4.303 4.303 4.496 -0.193 RESID 54 (T): C 177.316 177.316 174.678 2.638 RESID 54 (T): CA 63.742 63.742 60.883 2.859 RESID 54 (T): H 9.079 9.079 8.773 0.306 RESID 55 (N): N 120.102 120.102 118.459 1.643 RESID 55 (N): C 175.771 175.771 175.682 0.089 RESID 55 (N): H 9.477 9.477 8.340 1.137 RESID 56 (G): N 102.932 102.932 108.300 -5.368 RESID 56 (G): C 172.123 172.123 172.893 -0.770 RESID 56 (G): H 8.688 8.688 7.833 0.855 RESID 57 (V): N 120.312 120.312 118.575 1.737 RESID 57 (V): HA 5.120 5.120 5.292 -0.172 RESID 57 (V): C 174.887 174.887 174.875 0.012 RESID 57 (V): CA 60.665 60.665 59.688 0.977 RESID 57 (V): H 7.473 7.473 7.422 0.051 RESID 58 (I): N 116.909 116.909 121.349 -4.440 RESID 58 (I): HA 4.875 4.875 5.094 -0.219 RESID 58 (I): C 175.410 175.410 175.214 0.196 RESID 58 (I): H 8.545 8.545 9.074 -0.529 RESID 59 (T): N 109.210 109.210 112.613 -3.403 RESID 59 (T): HA 4.619 4.619 4.661 -0.042 RESID 59 (T): C 176.379 176.379 174.813 1.566 RESID 59 (T): CA 59.842 59.842 60.184 -0.342 RESID 59 (T): H 8.694 8.694 9.061 -0.367 RESID 60 (K): N 121.466 121.466 121.692 -0.226 RESID 60 (K): HA 3.865 3.865 3.958 -0.093 RESID 60 (K): C 178.086 178.086 178.331 -0.245 RESID 60 (K): CA 60.857 60.857 60.463 0.394 RESID 60 (K): H 9.147 9.147 8.819 0.329 RESID 61 (D): N 117.243 117.243 118.407 -1.164 RESID 61 (D): HA 4.350 4.350 4.409 -0.059 RESID 61 (D): C 179.628 179.628 179.026 0.602 RESID 61 (D): CA 57.194 57.194 57.524 -0.330 RESID 61 (D): H 8.252 8.252 8.534 -0.282 RESID 62 (E): N 121.473 121.473 120.195 1.278 RESID 62 (E): HA 3.883 3.883 4.067 -0.184 RESID 62 (E): C 178.781 178.781 178.825 -0.044 RESID 62 (E): H 7.713 7.713 7.902 -0.189 RESID 63 (A): N 121.213 121.213 122.794 -1.581 RESID 63 (A): HA 3.894 3.894 3.952 -0.058 RESID 63 (A): C 180.801 180.801 179.764 1.037 RESID 63 (A): CA 55.104 55.104 55.689 -0.585 RESID 63 (A): H 8.564 8.564 8.397 0.167 RESID 64 (E): N 119.853 119.853 118.218 1.635 RESID 64 (E): HA 4.185 4.185 4.190 -0.005 RESID 64 (E): C 177.889 177.889 178.924 -1.035 RESID 64 (E): CA 60.292 60.292 59.420 0.872 RESID 64 (E): H 8.423 8.423 8.390 0.033 RESID 65 (K): N 122.118 122.118 121.370 0.748 RESID 65 (K): C 179.896 179.896 179.007 0.889 RESID 65 (K): CA 59.688 59.688 59.642 0.046 RESID 65 (K): H 7.893 7.893 8.007 -0.114 RESID 66 (L): N 118.262 118.262 119.315 -1.053 RESID 66 (L): C 177.988 177.988 179.098 -1.110 RESID 66 (L): H 7.705 7.705 8.099 -0.394 RESID 67 (F): N 118.838 118.838 120.243 -1.405 RESID 67 (F): HA 5.268 5.268 4.282 0.986 RESID 67 (F): C 177.256 177.256 177.540 -0.284 RESID 67 (F): CA 59.689 59.689 60.866 -1.177 RESID 67 (F): H 8.060 8.060 8.462 -0.402 RESID 68 (N): N 117.691 117.691 117.406 0.285 RESID 68 (N): C 178.790 178.790 177.576 1.214 RESID 68 (N): H 8.473 8.473 8.572 -0.099 RESID 69 (Q): N 118.450 118.450 119.188 -0.738 RESID 69 (Q): C 178.971 178.971 178.450 0.521 RESID 69 (Q): H 7.788 7.788 8.090 -0.302 RESID 70 (D): N 123.108 123.108 120.945 2.163 RESID 70 (D): C 179.925 179.925 178.991 0.934 RESID 70 (D): H 8.857 8.857 8.465 0.392 RESID 71 (V): N 125.622 125.622 120.736 4.886 RESID 71 (V): HA 3.591 3.591 3.489 0.102 RESID 71 (V): C 177.173 177.173 177.549 -0.376 RESID 71 (V): CA 68.390 68.390 66.793 1.597 RESID 71 (V): H 9.017 9.017 8.362 0.655 RESID 72 (D): N 118.829 118.829 119.982 -1.153 RESID 72 (D): HA 4.353 4.353 4.245 0.108 RESID 72 (D): C 178.629 178.629 178.187 0.442 RESID 72 (D): CA 57.625 57.625 57.304 0.320 RESID 72 (D): H 7.605 7.605 8.145 -0.540 RESID 73 (A): N 119.829 119.829 121.711 -1.882 RESID 73 (A): HA 4.028 4.028 4.033 -0.005 RESID 73 (A): C 180.382 180.382 179.559 0.823 RESID 73 (A): CA 55.139 55.139 55.053 0.086 RESID 73 (A): H 8.344 8.344 8.252 0.092 RESID 74 (A): N 123.039 123.039 121.891 1.148 RESID 74 (A): HA 4.167 4.167 3.996 0.171 RESID 74 (A): C 179.701 179.701 179.542 0.159 RESID 74 (A): CA 54.671 54.671 54.855 -0.183 RESID 74 (A): H 7.877 7.877 7.719 0.158 RESID 75 (V): H 8.180 8.180 7.885 0.295 RESID 76 (R): N 117.752 117.752 119.919 -2.167 RESID 76 (R): HA 3.815 3.815 3.908 -0.093 RESID 76 (R): C 178.843 178.843 178.671 0.172 RESID 76 (R): H 8.416 8.416 8.633 -0.217 RESID 77 (G): N 105.782 105.782 106.959 -1.177 RESID 77 (G): C 176.137 176.137 176.052 0.085 RESID 77 (G): CA 46.057 46.057 46.803 -0.746 RESID 77 (G): H 8.010 8.010 8.118 -0.108 RESID 78 (I): N 121.765 121.765 122.055 -0.290 RESID 78 (I): C 177.166 177.166 178.276 -1.110 RESID 78 (I): H 7.502 7.502 7.748 -0.246 RESID 79 (L): N 115.166 115.166 117.799 -2.633 RESID 79 (L): HA 3.827 3.827 4.024 -0.197 RESID 79 (L): C 178.804 178.804 178.115 0.689 RESID 79 (L): H 7.903 7.903 8.040 -0.137 RESID 80 (R): N 114.734 114.734 114.609 0.125 RESID 80 (R): HA 4.327 4.327 4.314 0.013 RESID 80 (R): C 175.118 175.118 175.792 -0.674 RESID 80 (R): H 7.707 7.707 7.646 0.061 RESID 81 (N): N 120.809 120.809 118.735 2.074 RESID 81 (N): C 174.581 174.581 175.212 -0.631 RESID 81 (N): H 7.498 7.498 7.507 -0.009 RESID 82 (A): N 127.902 127.902 129.603 -1.701 RESID 82 (A): HA 4.079 4.079 4.164 -0.085 RESID 82 (A): C 178.943 178.943 178.558 0.385 RESID 82 (A): CA 54.847 54.847 54.554 0.293 RESID 82 (A): H 8.849 8.849 8.968 -0.119 RESID 83 (K): N 114.166 114.166 117.368 -3.202 RESID 83 (K): HA 4.289 4.289 4.223 0.066 RESID 83 (K): C 177.907 177.907 178.610 -0.703 RESID 83 (K): CA 57.340 57.340 58.534 -1.194 RESID 83 (K): H 8.060 8.060 8.202 -0.142 RESID 84 (L): N 116.412 116.412 120.257 -3.845 RESID 84 (L): C 178.335 178.335 178.267 0.068 RESID 84 (L): H 7.531 7.531 8.432 -0.901 RESID 85 (K): N 121.080 121.080 120.627 0.453 RESID 85 (K): H 8.462 8.462 8.397 0.065 RESID 86 (P): C 179.959 179.959 179.203 0.756 RESID 87 (V): N 115.566 115.566 118.693 -3.127 RESID 87 (V): HA 3.744 3.744 3.765 -0.021 RESID 87 (V): C 178.545 178.545 178.289 0.256 RESID 87 (V): CA 65.504 65.504 66.300 -0.796 RESID 87 (V): H 6.893 6.893 7.276 -0.383 RESID 88 (Y): N 122.544 122.544 121.260 1.284 RESID 88 (Y): HA 3.899 3.899 4.151 -0.252 RESID 88 (Y): C 177.722 177.722 178.201 -0.479 RESID 88 (Y): CA 62.861 62.861 62.002 0.859 RESID 88 (Y): H 8.457 8.457 8.711 -0.254 RESID 89 (D): N 117.217 117.217 117.616 -0.399 RESID 89 (D): HA 4.321 4.321 4.362 -0.041 RESID 89 (D): C 177.849 177.849 178.441 -0.592 RESID 89 (D): H 9.103 9.103 8.928 0.175 RESID 90 (S): N 113.279 113.279 114.073 -0.794 RESID 90 (S): HA 4.424 4.424 4.341 0.083 RESID 90 (S): C 174.362 174.362 175.025 -0.663 RESID 90 (S): CA 59.655 59.655 59.560 0.095 RESID 90 (S): H 7.365 7.365 7.646 -0.281 RESID 91 (L): N 123.395 123.395 123.686 -0.291 RESID 91 (L): HA 4.424 4.424 4.512 -0.088 RESID 91 (L): C 176.268 176.268 176.800 -0.532 RESID 91 (L): H 7.458 7.458 7.363 0.095 RESID 92 (D): N 115.456 115.456 121.992 -6.536 RESID 92 (D): HA 4.623 4.623 4.478 0.145 RESID 92 (D): C 175.560 175.560 176.711 -1.151 RESID 92 (D): CA 52.176 52.176 53.965 -1.788 RESID 92 (D): H 7.401 7.401 8.453 -1.052 RESID 93 (A): N 119.761 119.761 122.078 -2.317 RESID 93 (A): HA 3.797 3.797 4.039 -0.242 RESID 93 (A): C 179.896 179.896 179.745 0.151 RESID 93 (A): H 8.687 8.687 8.536 0.151 RESID 94 (V): N 118.785 118.785 118.192 0.593 RESID 94 (V): C 177.307 177.307 177.848 -0.541 RESID 94 (V): CA 65.945 65.945 65.777 0.168 RESID 94 (V): H 7.822 7.822 7.580 0.242 RESID 95 (R): N 119.046 119.046 118.645 0.401 RESID 95 (R): HA 3.579 3.579 3.660 -0.081 RESID 95 (R): C 178.424 178.424 178.734 -0.310 RESID 95 (R): H 7.766 7.766 8.099 -0.333 RESID 96 (R): N 118.034 118.034 119.579 -1.545 RESID 96 (R): C 177.930 177.930 178.381 -0.451 RESID 96 (R): H 8.629 8.629 8.390 0.239 RESID 97 (A): N 119.949 119.949 121.291 -1.342 RESID 97 (A): HA 4.068 4.068 3.989 0.079 RESID 97 (A): C 178.702 178.702 178.908 -0.206 RESID 97 (A): CA 55.368 55.368 55.064 0.304 RESID 97 (A): H 7.028 7.028 7.434 -0.406 RESID 98 (A): N 118.852 118.852 121.099 -2.247 RESID 98 (A): C 177.525 177.525 178.959 -1.434 RESID 98 (A): CA 55.322 55.322 54.474 0.848 RESID 98 (A): H 7.200 7.200 7.186 0.014 RESID 99 (A): N 119.728 119.728 121.185 -1.457 RESID 99 (A): HA 3.534 3.534 3.533 0.001 RESID 99 (A): CA 55.596 55.596 55.007 0.589 RESID 99 (A): H 7.795 7.795 7.591 0.204 RESID 100 (I): N 116.243 116.243 117.941 -1.698 RESID 100 (I): HA 3.451 3.451 3.640 -0.189 RESID 100 (I): C 176.994 176.994 177.339 -0.345 RESID 100 (I): H 8.093 8.093 8.198 -0.105 RESID 101 (N): N 116.433 116.433 116.657 -0.224 RESID 101 (N): HA 4.258 4.258 4.419 -0.161 RESID 101 (N): C 177.449 177.449 177.928 -0.479 RESID 101 (N): CA 56.826 56.826 55.615 1.211 RESID 101 (N): H 8.097 8.097 7.746 0.351 RESID 102 (M): N 113.936 113.936 117.497 -3.561 RESID 102 (M): HA 3.657 3.657 3.998 -0.341 RESID 102 (M): CA 61.050 61.050 57.061 3.989 RESID 102 (M): H 7.719 7.719 7.863 -0.144 RESID 103 (V): N 105.507 105.507 110.911 -5.404 RESID 103 (V): C 175.510 175.510 175.428 0.082 RESID 103 (V): CA 61.665 61.665 60.924 0.741 RESID 103 (V): H 7.320 7.320 7.392 -0.072 RESID 104 (F): N 126.466 126.466 124.383 2.083 RESID 104 (F): C 176.939 176.939 174.677 2.262 RESID 104 (F): H 7.877 7.877 7.844 0.033 RESID 105 (Q): N 119.920 119.920 119.841 0.079 RESID 105 (Q): C 174.943 174.943 174.241 0.702 RESID 105 (Q): H 8.540 8.540 8.085 0.455 RESID 106 (M): N 117.242 117.242 117.946 -0.704 RESID 106 (M): HA 4.146 4.146 4.643 -0.497 RESID 106 (M): C 177.126 177.126 176.992 0.134 RESID 106 (M): CA 54.786 54.786 54.073 0.713 RESID 106 (M): H 8.869 8.869 7.542 1.327 RESID 107 (G): N 107.963 107.963 108.113 -0.150 RESID 107 (G): C 174.858 174.858 175.277 -0.419 RESID 107 (G): CA 46.098 46.098 44.423 1.675 RESID 107 (G): H 7.819 7.819 8.511 -0.692 RESID 108 (E): N 122.988 122.988 119.616 3.372 RESID 108 (E): C 179.500 179.500 178.658 0.842 RESID 108 (E): H 8.778 8.778 9.094 -0.316 RESID 109 (T): N 112.024 112.024 111.187 0.837 RESID 109 (T): HA 4.193 4.193 4.174 0.019 RESID 109 (T): C 178.149 178.149 176.836 1.313 RESID 109 (T): CA 65.018 65.018 66.214 -1.196 RESID 109 (T): H 8.617 8.617 8.458 0.159 RESID 110 (G): N 116.155 116.155 109.806 6.349 RESID 110 (G): C 175.727 175.727 175.723 0.004 RESID 110 (G): H 8.631 8.631 7.587 1.044 RESID 111 (V): N 120.428 120.428 122.863 -2.435 RESID 111 (V): HA 3.636 3.636 3.639 -0.003 RESID 111 (V): C 179.055 179.055 177.908 1.147 RESID 111 (V): CA 67.128 67.128 66.340 0.788 RESID 111 (V): H 8.073 8.073 7.296 0.777 RESID 112 (A): N 124.050 124.050 122.118 1.932 RESID 112 (A): HA 4.215 4.215 4.045 0.170 RESID 112 (A): C 180.059 180.059 179.450 0.609 RESID 112 (A): CA 55.420 55.420 55.306 0.114 RESID 112 (A): H 8.297 8.297 8.375 -0.078 RESID 113 (G): N 105.820 105.820 107.027 -1.207 RESID 113 (G): C 175.656 175.656 176.149 -0.493 RESID 113 (G): CA 47.018 47.018 46.873 0.145 RESID 113 (G): H 8.218 8.218 8.119 0.099 RESID 114 (F): N 122.441 122.441 122.397 0.044 RESID 114 (F): HA 4.208 4.208 4.501 -0.293 RESID 114 (F): C 177.316 177.316 177.321 -0.005 RESID 114 (F): CA 59.874 59.874 58.986 0.888 RESID 114 (F): H 8.111 8.111 8.051 0.060 RESID 115 (T): N 114.602 114.602 115.067 -0.465 RESID 115 (T): C 176.611 176.611 176.283 0.328 RESID 115 (T): CA 66.636 66.636 66.729 -0.093 RESID 115 (T): H 8.378 8.378 8.251 0.127 RESID 116 (N): N 119.071 119.071 117.675 1.396 RESID 116 (N): H 8.276 8.276 7.995 0.281 RESID 117 (S): C 174.833 174.833 175.695 -0.862 RESID 118 (L): N 121.114 121.114 122.518 -1.404 RESID 118 (L): HA 4.172 4.172 3.620 0.552 RESID 118 (L): C 177.954 177.954 178.454 -0.500 RESID 118 (L): H 7.336 7.336 6.918 0.418 RESID 119 (R): N 117.315 117.315 117.885 -0.570 RESID 119 (R): HA 4.051 4.051 3.906 0.145 RESID 119 (R): C 178.720 178.720 178.255 0.465 RESID 119 (R): CA 58.621 58.621 59.261 -0.640 RESID 119 (R): H 8.329 8.329 8.022 0.307 RESID 120 (M): N 115.507 115.507 117.790 -2.283 RESID 120 (M): HA 3.969 3.969 4.148 -0.179 RESID 120 (M): C 178.161 178.161 178.791 -0.630 RESID 120 (M): CA 59.029 59.029 57.556 1.473 RESID 120 (M): H 7.408 7.408 8.065 -0.657 RESID 121 (L): N 117.639 117.639 119.698 -2.059 RESID 121 (L): HA 3.853 3.853 3.954 -0.101 RESID 121 (L): C 179.852 179.852 179.715 0.137 RESID 121 (L): H 7.681 7.681 8.657 -0.976 RESID 122 (Q): N 120.423 120.423 119.631 0.792 RESID 122 (Q): HA 3.945 3.945 4.036 -0.091 RESID 122 (Q): C 176.976 176.976 177.806 -0.830 RESID 122 (Q): CA 59.390 59.390 58.247 1.143 RESID 122 (Q): H 8.689 8.689 8.215 0.474 RESID 123 (Q): N 113.631 113.631 115.609 -1.978 RESID 123 (Q): HA 4.072 4.072 4.216 -0.144 RESID 123 (Q): C 174.455 174.455 175.099 -0.644 RESID 123 (Q): CA 55.180 55.180 55.571 -0.391 RESID 123 (Q): H 7.251 7.251 7.440 -0.189 RESID 124 (K): N 114.745 114.745 114.451 0.294 RESID 124 (K): C 174.910 174.910 175.154 -0.244 RESID 124 (K): H 7.291 7.291 7.391 -0.100 RESID 125 (R): N 119.533 119.533 118.684 0.849 RESID 125 (R): HA 4.237 4.237 4.182 0.055 RESID 125 (R): C 177.182 177.182 176.352 0.830 RESID 125 (R): CA 54.186 54.186 54.544 -0.358 RESID 125 (R): H 7.715 7.715 7.875 -0.160 RESID 126 (W): N 119.232 119.232 123.539 -4.307 RESID 126 (W): C 178.891 178.891 177.714 1.177 RESID 126 (W): H 6.888 6.888 7.442 -0.554 RESID 127 (D): N 116.481 116.481 117.655 -1.174 RESID 127 (D): HA 4.416 4.416 4.410 0.006 RESID 127 (D): C 178.854 178.854 178.511 0.343 RESID 127 (D): CA 57.690 57.690 57.999 -0.309 RESID 127 (D): H 8.548 8.548 8.878 -0.330 RESID 128 (E): N 120.565 120.565 120.399 0.166 RESID 128 (E): HA 3.953 3.953 4.025 -0.072 RESID 128 (E): C 179.945 179.945 178.209 1.736 RESID 128 (E): CA 59.556 59.556 59.076 0.480 RESID 128 (E): H 8.311 8.311 8.368 -0.057 RESID 129 (A): N 122.262 122.262 122.380 -0.118 RESID 129 (A): HA 4.008 4.008 3.938 0.070 RESID 129 (A): C 178.673 178.673 179.358 -0.685 RESID 129 (A): H 8.630 8.630 8.591 0.039 RESID 130 (A): N 119.515 119.515 121.282 -1.767 RESID 130 (A): C 179.789 179.789 179.616 0.173 RESID 130 (A): CA 55.691 55.691 55.202 0.489 RESID 130 (A): H 8.263 8.263 8.101 0.162 RESID 131 (V): N 117.584 117.584 118.895 -1.311 RESID 131 (V): HA 3.579 3.579 3.410 0.169 RESID 131 (V): C 178.341 178.341 178.230 0.111 RESID 131 (V): CA 66.122 66.122 66.838 -0.716 RESID 131 (V): H 7.883 7.883 8.238 -0.355 RESID 132 (N): N 118.267 118.267 117.636 0.631 RESID 132 (N): HA 4.328 4.328 4.362 -0.034 RESID 132 (N): C 178.969 178.969 176.991 1.978 RESID 132 (N): CA 56.825 56.825 55.971 0.854 RESID 133 (L): N 121.157 121.157 119.090 2.067 RESID 133 (L): C 179.658 179.658 179.045 0.613 RESID 133 (L): H 8.868 8.868 8.100 0.768 RESID 134 (A): N 121.551 121.551 121.655 -0.104 RESID 134 (A): C 177.027 177.027 178.103 -1.076 RESID 134 (A): H 7.720 7.720 7.888 -0.168 RESID 135 (K): N 115.144 115.144 117.589 -2.445 RESID 135 (K): HA 4.407 4.407 4.345 0.062 RESID 135 (K): C 176.809 176.809 176.635 0.174 RESID 135 (K): CA 55.912 55.912 55.770 0.141 RESID 135 (K): H 7.276 7.276 7.565 -0.289 RESID 136 (S): N 115.694 115.694 114.630 1.064 RESID 136 (S): HA 4.427 4.427 4.564 -0.137 RESID 136 (S): C 174.351 174.351 175.476 -1.125 RESID 136 (S): CA 58.922 58.922 57.351 1.571 RESID 136 (S): H 7.550 7.550 7.753 -0.203 RESID 137 (R): N 122.410 122.410 120.973 1.437 RESID 137 (R): HA 4.248 4.248 4.240 0.008 RESID 137 (R): C 178.462 178.462 178.126 0.336 RESID 137 (R): CA 58.567 58.567 59.318 -0.751 RESID 137 (R): H 8.694 8.694 8.945 -0.251 RESID 138 (W): N 119.884 119.884 123.246 -3.362 RESID 138 (W): HA 4.182 4.182 4.367 -0.185 RESID 138 (W): C 175.710 175.710 177.698 -1.988 RESID 138 (W): CA 62.100 62.100 59.795 2.305 RESID 138 (W): H 8.476 8.476 8.207 0.269 RESID 139 (Y): N 118.715 118.715 119.574 -0.859 RESID 139 (Y): HA 3.000 3.000 3.900 -0.900 RESID 139 (Y): C 175.701 175.701 177.374 -1.673 RESID 139 (Y): CA 60.196 60.196 61.644 -1.448 RESID 139 (Y): H 7.851 7.851 8.059 -0.208 RESID 140 (N): N 111.811 111.811 115.916 -4.105 RESID 140 (N): C 176.521 176.521 176.902 -0.381 RESID 141 (Q): N 117.421 117.421 116.826 0.595 RESID 141 (Q): C 176.598 176.598 176.404 0.194 RESID 141 (Q): H 7.779 7.779 7.501 0.278 RESID 142 (T): N 111.422 111.422 110.338 1.084 RESID 142 (T): H 7.046 7.046 7.567 -0.521 RESID 143 (P): HA 3.944 3.944 3.331 0.613 RESID 143 (P): C 178.463 178.463 177.793 0.670 RESID 144 (N): N 116.489 116.489 115.005 1.484 RESID 144 (N): C 177.480 177.480 177.360 0.120 RESID 144 (N): CA 56.104 56.104 56.267 -0.163 RESID 144 (N): H 8.194 8.194 8.550 -0.356 RESID 145 (R): N 121.900 121.900 120.741 1.159 RESID 145 (R): HA 3.902 3.902 4.049 -0.147 RESID 145 (R): C 176.937 176.937 178.174 -1.237 RESID 145 (R): CA 57.561 57.561 59.231 -1.670 RESID 145 (R): H 7.854 7.854 8.191 -0.337 RESID 146 (A): N 119.119 119.119 121.689 -2.570 RESID 146 (A): HA 3.985 3.985 4.386 -0.401 RESID 146 (A): C 179.367 179.367 179.062 0.305 RESID 146 (A): CA 55.286 55.286 55.337 -0.051 RESID 146 (A): H 8.439 8.439 8.468 -0.029 RESID 147 (K): N 116.600 116.600 119.109 -2.509 RESID 147 (K): C 180.052 180.052 178.966 1.086 RESID 147 (K): CA 60.644 60.644 59.930 0.714 RESID 147 (K): H 8.066 8.066 8.172 -0.106 RESID 148 (R): N 119.327 119.327 118.924 0.403 RESID 148 (R): HA 3.774 3.774 3.936 -0.162 RESID 148 (R): C 180.211 180.211 178.986 1.225 RESID 148 (R): CA 60.416 60.416 59.359 1.057 RESID 148 (R): H 7.489 7.489 7.722 -0.233 RESID 149 (V): N 125.204 125.204 120.512 4.692 RESID 149 (V): HA 3.389 3.389 3.746 -0.357 RESID 149 (V): C 178.523 178.523 178.275 0.248 RESID 149 (V): CA 68.295 68.295 66.620 1.675 RESID 149 (V): H 8.876 8.876 7.932 0.944 RESID 150 (I): N 121.036 121.036 120.941 0.095 RESID 150 (I): HA 3.893 3.893 3.933 -0.040 RESID 150 (I): C 178.541 178.541 178.158 0.383 RESID 150 (I): H 9.322 9.322 8.897 0.425 RESID 151 (T): N 117.932 117.932 116.797 1.135 RESID 151 (T): C 176.418 176.418 176.559 -0.141 RESID 151 (T): CA 67.495 67.495 67.647 -0.152 RESID 151 (T): H 8.382 8.382 8.531 -0.149 RESID 152 (T): N 121.769 121.769 119.733 2.036 RESID 152 (T): HA 4.117 4.117 4.186 -0.069 RESID 152 (T): C 176.328 176.328 176.298 0.030 RESID 152 (T): CA 67.646 67.646 66.866 0.780 RESID 152 (T): H 7.982 7.982 7.763 0.219 RESID 153 (F): N 120.509 120.509 121.171 -0.662 RESID 153 (F): C 177.848 177.848 177.403 0.445 RESID 153 (F): H 8.410 8.410 8.220 0.190 RESID 154 (R): N 117.947 117.947 119.688 -1.741 RESID 154 (R): C 178.389 178.389 178.477 -0.088 RESID 154 (R): CA 59.772 59.772 59.901 -0.130 RESID 154 (R): H 8.733 8.733 8.434 0.299 RESID 155 (T): N 105.055 105.055 108.861 -3.806 RESID 155 (T): HA 4.235 4.235 4.301 -0.066 RESID 155 (T): C 176.705 176.705 175.762 0.943 RESID 155 (T): CA 62.225 62.225 62.118 0.107 RESID 155 (T): H 8.219 8.219 7.909 0.310 RESID 156 (G): N 111.712 111.712 112.332 -0.620 RESID 156 (G): C 172.901 172.901 174.176 -1.275 RESID 156 (G): H 8.500 8.500 8.019 0.481 RESID 157 (T): N 108.367 108.367 110.540 -2.173 RESID 157 (T): HA 4.646 4.646 4.374 0.272 RESID 157 (T): C 174.042 174.042 173.028 1.014 RESID 157 (T): CA 58.745 58.745 59.386 -0.641 RESID 157 (T): H 7.568 7.568 7.255 0.313 RESID 158 (W): N 117.864 117.864 119.712 -1.848 RESID 158 (W): HA 5.024 5.024 4.929 0.095 RESID 158 (W): C 178.088 178.088 176.862 1.226 RESID 158 (W): CA 56.138 56.138 56.462 -0.324 RESID 158 (W): H 8.512 8.512 8.601 -0.089 RESID 159 (D): N 119.522 119.522 122.134 -2.612 RESID 159 (D): HA 4.196 4.196 4.456 -0.260 RESID 159 (D): C 177.430 177.430 178.092 -0.662 RESID 159 (D): CA 58.658 58.658 57.612 1.046 RESID 159 (D): H 7.972 7.972 7.834 0.138 RESID 160 (A): N 119.939 119.939 121.159 -1.220 RESID 160 (A): HA 4.173 4.173 4.176 -0.003 RESID 160 (A): C 177.293 177.293 177.924 -0.631 RESID 160 (A): CA 53.580 53.580 53.654 -0.074 RESID 160 (A): H 9.143 9.143 8.336 0.807 RESID 161 (Y): N 113.613 113.613 113.325 0.288 RESID 161 (Y): C 175.078 175.078 177.427 -2.349 RESID 161 (Y): H 8.071 8.071 8.009 0.062 RESID 162 (K): N 119.559 119.559 120.350 -0.791 RESID 162 (K): C 176.124 176.124 177.874 -1.750 RESID 162 (K): H 7.266 7.266 7.666 -0.400 RESID 163 (N): N 116.663 116.663 115.962 0.701 RESID 163 (N): HA 4.527 4.527 4.680 -0.153 RESID 163 (N): C 173.671 173.671 175.323 -1.652 RESID 163 (N): CA 54.041 54.041 53.504 0.537 RESID 163 (N): H 8.629 8.629 8.405 0.224 N HA C CA CB H RESID 3 (I): -3.405 ----- -2.408 ----- ----- 0.395 RESID 4 (F): 2.896 -0.119 -0.903 -1.681 ----- -0.741 RESID 5 (E): -1.360 -0.068 -0.769 -0.392 ----- -0.711 RESID 6 (M): -2.739 -0.546 -0.929 -0.595 ----- ----- RESID 7 (L): -2.177 -0.008 -0.254 ----- ----- -0.189 RESID 8 (R): 0.523 -0.297 1.347 ----- ----- -0.012 RESID 9 (I): 2.334 -0.296 0.084 ----- ----- -0.349 RESID 10 (D): -0.127 ----- -0.314 1.301 ----- 0.018 RESID 11 (E): -0.745 -0.033 0.695 -0.540 ----- 0.536 RESID 12 (G): 0.687 ----- -1.892 ----- ----- ----- RESID 13 (L): -4.183 ----- 0.492 ----- ----- -0.443 RESID 14 (R): 1.361 0.009 -0.003 -0.788 ----- 0.044 RESID 15 (L): 1.625 ----- -2.323 ----- ----- 0.156 RESID 16 (K): -4.370 0.162 -0.648 -0.613 ----- -0.194 RESID 17 (I): -5.658 -0.158 -1.717 ----- ----- -0.701 RESID 18 (Y): 1.734 -0.002 -0.816 -0.006 ----- 0.301 RESID 19 (K): 1.673 0.011 -0.162 0.020 ----- -0.072 RESID 20 (D): 0.359 -0.184 -0.182 -0.459 ----- -0.306 RESID 21 (T): 0.811 -0.081 0.100 0.249 ----- -0.594 RESID 22 (E): 0.124 -0.108 -0.808 0.117 ----- ----- RESID 23 (G): 0.056 ----- -0.554 ----- ----- 0.021 RESID 24 (Y): 1.059 0.436 1.859 -1.746 ----- 0.128 RESID 25 (Y): -0.594 0.004 -0.975 -0.179 ----- -0.152 RESID 26 (T): 2.527 ----- -1.902 -0.428 ----- 0.328 RESID 27 (I): -0.195 0.120 -2.046 ----- ----- 0.318 RESID 28 (G): -0.771 ----- 0.528 ----- ----- -0.214 RESID 29 (I): 9.188 ----- 0.011 ----- ----- 1.621 RESID 30 (G): -4.774 ----- -1.116 0.594 ----- -0.233 RESID 31 (H): -4.540 -0.279 -1.347 1.821 ----- -0.128 RESID 32 (L): 3.313 ----- 0.794 ----- ----- -0.362 RESID 33 (L): -0.467 0.135 -0.937 ----- ----- 0.296 RESID 34 (T): 0.672 0.074 -0.673 -1.308 ----- -0.114 RESID 35 (K): 2.284 ----- -0.028 ----- ----- 0.303 RESID 36 (S): 1.756 ----- ----- ----- ----- 0.933 RESID 37 (P): ----- 0.304 0.247 -0.204 ----- ----- RESID 38 (S): 0.209 0.159 -0.914 -0.373 ----- 0.483 RESID 39 (L): 2.583 0.093 0.893 ----- ----- 0.169 RESID 40 (N): -0.735 ----- 0.843 ----- ----- 0.062 RESID 41 (A): 0.941 0.216 0.988 -0.216 ----- 0.151 RESID 42 (A): -0.325 -0.134 -0.631 0.329 ----- -0.264 RESID 43 (K): -1.029 ----- -1.206 ----- ----- 0.148 RESID 44 (S): -1.427 ----- 1.347 0.314 ----- -0.219 RESID 45 (E): -1.126 0.078 0.217 -0.483 ----- ----- RESID 46 (L): 0.347 ----- -1.004 ----- ----- -0.013 RESID 47 (D): 0.340 ----- 1.896 -0.152 ----- 0.226 RESID 48 (K): 0.877 -0.053 -0.068 0.240 ----- -0.137 RESID 49 (A): -0.855 -0.055 0.273 -0.188 ----- -0.041 RESID 50 (I): -1.102 0.028 0.048 ----- ----- 0.667 RESID 51 (G): -0.586 ----- -0.046 ----- ----- 0.000 RESID 52 (R): -1.070 0.044 -1.075 ----- ----- 0.024 RESID 53 (N): -5.040 ----- 0.435 ----- ----- -0.412 RESID 54 (T): 1.554 -0.193 2.638 2.859 ----- 0.306 RESID 55 (N): 1.643 ----- 0.089 ----- ----- 1.137 RESID 56 (G): -5.368 ----- -0.770 ----- ----- 0.855 RESID 57 (V): 1.737 -0.172 0.012 0.977 ----- 0.051 RESID 58 (I): -4.440 -0.219 0.196 ----- ----- -0.529 RESID 59 (T): -3.403 -0.042 1.566 -0.342 ----- -0.367 RESID 60 (K): -0.226 -0.093 -0.245 0.394 ----- 0.329 RESID 61 (D): -1.164 -0.059 0.602 -0.330 ----- -0.282 RESID 62 (E): 1.278 -0.184 -0.044 ----- ----- -0.189 RESID 63 (A): -1.581 -0.058 1.037 -0.585 ----- 0.167 RESID 64 (E): 1.635 -0.005 -1.035 0.872 ----- 0.033 RESID 65 (K): 0.748 ----- 0.889 0.046 ----- -0.114 RESID 66 (L): -1.053 ----- -1.110 ----- ----- -0.394 RESID 67 (F): -1.405 0.986 -0.284 -1.177 ----- -0.402 RESID 68 (N): 0.285 ----- 1.214 ----- ----- -0.099 RESID 69 (Q): -0.738 ----- 0.521 ----- ----- -0.302 RESID 70 (D): 2.163 ----- 0.934 ----- ----- 0.392 RESID 71 (V): 4.886 0.102 -0.376 1.597 ----- 0.655 RESID 72 (D): -1.153 0.108 0.442 0.320 ----- -0.540 RESID 73 (A): -1.882 -0.005 0.823 0.086 ----- 0.092 RESID 74 (A): 1.148 0.171 0.159 -0.183 ----- 0.158 RESID 75 (V): ----- ----- ----- ----- ----- 0.295 RESID 76 (R): -2.167 -0.093 0.172 ----- ----- -0.217 RESID 77 (G): -1.177 ----- 0.085 -0.746 ----- -0.108 RESID 78 (I): -0.290 ----- -1.110 ----- ----- -0.246 RESID 79 (L): -2.633 -0.197 0.689 ----- ----- -0.137 RESID 80 (R): 0.125 0.013 -0.674 ----- ----- 0.061 RESID 81 (N): 2.074 ----- -0.631 ----- ----- -0.009 RESID 82 (A): -1.701 -0.085 0.385 0.293 ----- -0.119 RESID 83 (K): -3.202 0.066 -0.703 -1.194 ----- -0.142 RESID 84 (L): -3.845 ----- 0.068 ----- ----- -0.901 RESID 85 (K): 0.453 ----- ----- ----- ----- 0.065 RESID 86 (P): ----- ----- 0.756 ----- ----- ----- RESID 87 (V): -3.127 -0.021 0.256 -0.796 ----- -0.383 RESID 88 (Y): 1.284 -0.252 -0.479 0.859 ----- -0.254 RESID 89 (D): -0.399 -0.041 -0.592 ----- ----- 0.175 RESID 90 (S): -0.794 0.083 -0.663 0.095 ----- -0.281 RESID 91 (L): -0.291 -0.088 -0.532 ----- ----- 0.095 RESID 92 (D): -6.536 0.145 -1.151 -1.788 ----- -1.052 RESID 93 (A): -2.317 -0.242 0.151 ----- ----- 0.151 RESID 94 (V): 0.593 ----- -0.541 0.168 ----- 0.242 RESID 95 (R): 0.401 -0.081 -0.310 ----- ----- -0.333 RESID 96 (R): -1.545 ----- -0.451 ----- ----- 0.239 RESID 97 (A): -1.342 0.079 -0.206 0.304 ----- -0.406 RESID 98 (A): -2.247 ----- -1.434 0.848 ----- 0.014 RESID 99 (A): -1.457 0.001 ----- 0.589 ----- 0.204 RESID 100 (I): -1.698 -0.189 -0.345 ----- ----- -0.105 RESID 101 (N): -0.224 -0.161 -0.479 1.211 ----- 0.351 RESID 102 (M): -3.561 -0.341 ----- 3.989 ----- -0.144 RESID 103 (V): -5.404 ----- 0.082 0.741 ----- -0.072 RESID 104 (F): 2.083 ----- 2.262 ----- ----- 0.033 RESID 105 (Q): 0.079 ----- 0.702 ----- ----- 0.455 RESID 106 (M): -0.704 -0.497 0.134 0.713 ----- 1.327 RESID 107 (G): -0.150 ----- -0.419 1.675 ----- -0.692 RESID 108 (E): 3.372 ----- 0.842 ----- ----- -0.316 RESID 109 (T): 0.837 0.019 1.313 -1.196 ----- 0.159 RESID 110 (G): 6.349 ----- 0.004 ----- ----- 1.044 RESID 111 (V): -2.435 -0.003 1.147 0.788 ----- 0.777 RESID 112 (A): 1.932 0.170 0.609 0.114 ----- -0.078 RESID 113 (G): -1.207 ----- -0.493 0.145 ----- 0.099 RESID 114 (F): 0.044 -0.293 -0.005 0.888 ----- 0.060 RESID 115 (T): -0.465 ----- 0.328 -0.093 ----- 0.127 RESID 116 (N): 1.396 ----- ----- ----- ----- 0.281 RESID 117 (S): ----- ----- -0.862 ----- ----- ----- RESID 118 (L): -1.404 0.552 -0.500 ----- ----- 0.418 RESID 119 (R): -0.570 0.145 0.465 -0.640 ----- 0.307 RESID 120 (M): -2.283 -0.179 -0.630 1.473 ----- -0.657 RESID 121 (L): -2.059 -0.101 0.137 ----- ----- -0.976 RESID 122 (Q): 0.792 -0.091 -0.830 1.143 ----- 0.474 RESID 123 (Q): -1.978 -0.144 -0.644 -0.391 ----- -0.189 RESID 124 (K): 0.294 ----- -0.244 ----- ----- -0.100 RESID 125 (R): 0.849 0.055 0.830 -0.358 ----- -0.160 RESID 126 (W): -4.307 ----- 1.177 ----- ----- -0.554 RESID 127 (D): -1.174 0.006 0.343 -0.309 ----- -0.330 RESID 128 (E): 0.166 -0.072 1.736 0.480 ----- -0.057 RESID 129 (A): -0.118 0.070 -0.685 ----- ----- 0.039 RESID 130 (A): -1.767 ----- 0.173 0.489 ----- 0.162 RESID 131 (V): -1.311 0.169 0.111 -0.716 ----- -0.355 RESID 132 (N): 0.631 -0.034 1.978 0.854 ----- ----- RESID 133 (L): 2.067 ----- 0.613 ----- ----- 0.768 RESID 134 (A): -0.104 ----- -1.076 ----- ----- -0.168 RESID 135 (K): -2.445 0.062 0.174 0.141 ----- -0.289 RESID 136 (S): 1.064 -0.137 -1.125 1.571 ----- -0.203 RESID 137 (R): 1.437 0.008 0.336 -0.751 ----- -0.251 RESID 138 (W): -3.362 -0.185 -1.988 2.305 ----- 0.269 RESID 139 (Y): -0.859 -0.900 -1.673 -1.448 ----- -0.208 RESID 140 (N): -4.105 ----- -0.381 ----- ----- ----- RESID 141 (Q): 0.595 ----- 0.194 ----- ----- 0.278 RESID 142 (T): 1.084 ----- ----- ----- ----- -0.521 RESID 143 (P): ----- 0.613 0.670 ----- ----- ----- RESID 144 (N): 1.484 ----- 0.120 -0.163 ----- -0.356 RESID 145 (R): 1.159 -0.147 -1.237 -1.670 ----- -0.337 RESID 146 (A): -2.570 -0.401 0.305 -0.051 ----- -0.029 RESID 147 (K): -2.509 ----- 1.086 0.714 ----- -0.106 RESID 148 (R): 0.403 -0.162 1.225 1.057 ----- -0.233 RESID 149 (V): 4.692 -0.357 0.248 1.675 ----- 0.944 RESID 150 (I): 0.095 -0.040 0.383 ----- ----- 0.425 RESID 151 (T): 1.135 ----- -0.141 -0.152 ----- -0.149 RESID 152 (T): 2.036 -0.069 0.030 0.780 ----- 0.219 RESID 153 (F): -0.662 ----- 0.445 ----- ----- 0.190 RESID 154 (R): -1.741 ----- -0.088 -0.130 ----- 0.299 RESID 155 (T): -3.806 -0.066 0.943 0.107 ----- 0.310 RESID 156 (G): -0.620 ----- -1.275 ----- ----- 0.481 RESID 157 (T): -2.173 0.272 1.014 -0.641 ----- 0.313 RESID 158 (W): -1.848 0.095 1.226 -0.324 ----- -0.089 RESID 159 (D): -2.612 -0.260 -0.662 1.046 ----- 0.138 RESID 160 (A): -1.220 -0.003 -0.631 -0.074 ----- 0.807 RESID 161 (Y): 0.288 ----- -2.349 ----- ----- 0.062 RESID 162 (K): -0.791 ----- -1.750 ----- ----- -0.400 RESID 163 (N): 0.701 -0.153 -1.652 0.537 ----- 0.224 DATA CS_STAT_INFO N RMS: 2.328 ppm Count: 157 Average Difference: 0.483 +/- 2.284 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 108 Average Difference: 0.015 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.948 ppm Count: 154 Average Difference: 0.091 +/- 0.947 ppm DATA CS_STAT_INFO CA RMS: 0.979 ppm Count: 93 Average Difference: -0.147 +/- 0.973 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 152 Average Difference: -0.010 +/- 0.425 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (N): N 115.717 115.717 119.827 -4.110 RESID 2 (N): HA 4.511 4.511 4.558 -0.047 RESID 2 (N): CA 52.425 52.425 52.026 0.399 RESID 2 (N): H 6.884 6.884 7.743 -0.859 RESID 3 (I): N 116.556 116.556 119.911 -3.355 RESID 3 (I): C 174.025 174.025 176.401 -2.376 RESID 3 (I): H 8.891 8.891 8.477 0.414 RESID 4 (F): N 121.687 121.687 118.805 2.882 RESID 4 (F): HA 4.078 4.078 4.186 -0.108 RESID 4 (F): C 177.177 177.177 178.076 -0.899 RESID 4 (F): CA 60.599 60.599 62.293 -1.694 RESID 4 (F): H 7.295 7.295 8.033 -0.738 RESID 5 (E): N 118.203 118.203 119.571 -1.368 RESID 5 (E): HA 3.841 3.841 3.907 -0.066 RESID 5 (E): C 178.279 178.279 179.018 -0.739 RESID 5 (E): CA 58.776 58.776 59.165 -0.389 RESID 5 (E): H 7.886 7.886 8.597 -0.711 RESID 6 (M): N 118.175 118.175 120.961 -2.786 RESID 6 (M): HA 3.243 3.243 3.762 -0.519 RESID 6 (M): C 177.116 177.116 178.039 -0.923 RESID 6 (M): CA 58.652 58.652 59.255 -0.603 RESID 7 (L): N 116.108 116.108 118.356 -2.248 RESID 7 (L): HA 3.954 3.954 3.956 -0.002 RESID 7 (L): C 178.529 178.529 178.759 -0.230 RESID 7 (L): H 8.029 8.029 8.213 -0.184 RESID 8 (R): N 120.650 120.650 120.118 0.532 RESID 8 (R): HA 3.563 3.563 3.856 -0.293 RESID 8 (R): C 180.117 180.117 178.768 1.349 RESID 8 (R): H 8.121 8.121 8.131 -0.010 RESID 9 (I): N 120.885 120.885 118.713 2.172 RESID 9 (I): HA 3.487 3.487 3.764 -0.277 RESID 9 (I): C 177.395 177.395 177.401 -0.006 RESID 9 (I): H 7.619 7.619 7.962 -0.343 RESID 10 (D): N 117.684 117.684 117.883 -0.199 RESID 10 (D): C 177.857 177.857 178.398 -0.541 RESID 10 (D): CA 58.262 58.262 57.020 1.242 RESID 10 (D): H 8.012 8.012 7.981 0.031 RESID 11 (E): N 115.103 115.103 116.147 -1.044 RESID 11 (E): HA 4.548 4.548 4.578 -0.030 RESID 11 (E): C 178.204 178.204 177.074 1.130 RESID 11 (E): CA 55.407 55.407 55.688 -0.281 RESID 11 (E): H 8.837 8.837 8.333 0.504 RESID 12 (G): N 109.255 109.255 108.559 0.696 RESID 12 (G): C 170.041 170.041 171.931 -1.890 RESID 13 (L): N 117.280 117.280 121.462 -4.182 RESID 13 (L): C 175.609 175.609 175.116 0.493 RESID 13 (L): H 7.770 7.770 8.212 -0.442 RESID 14 (R): N 126.444 126.444 125.082 1.362 RESID 14 (R): HA 4.665 4.665 4.655 0.010 RESID 14 (R): C 175.900 175.900 175.902 -0.002 RESID 14 (R): CA 54.091 54.091 54.879 -0.788 RESID 14 (R): H 8.272 8.272 8.227 0.045 RESID 15 (L): N 122.951 122.951 121.326 1.625 RESID 15 (L): C 173.723 173.723 176.045 -2.322 RESID 15 (L): H 8.806 8.806 8.649 0.157 RESID 16 (K): N 114.983 114.983 119.352 -4.369 RESID 16 (K): HA 5.421 5.421 5.259 0.162 RESID 16 (K): C 176.104 176.104 176.751 -0.647 RESID 16 (K): CA 53.588 53.588 54.200 -0.612 RESID 16 (K): H 7.124 7.124 7.317 -0.193 RESID 17 (I): N 120.664 120.664 126.321 -5.657 RESID 17 (I): HA 4.133 4.133 4.290 -0.157 RESID 17 (I): C 174.773 174.773 176.489 -1.716 RESID 17 (I): H 7.556 7.556 8.256 -0.700 RESID 18 (Y): N 127.713 127.713 125.978 1.735 RESID 18 (Y): HA 5.114 5.114 5.116 -0.002 RESID 18 (Y): C 172.709 172.709 173.525 -0.816 RESID 18 (Y): CA 55.288 55.288 55.293 -0.005 RESID 18 (Y): H 9.391 9.391 9.089 0.302 RESID 19 (K): N 122.584 122.584 120.908 1.676 RESID 19 (K): HA 4.563 4.563 4.551 0.012 RESID 19 (K): C 176.060 176.060 176.223 -0.163 RESID 19 (K): CA 55.025 55.025 55.005 0.020 RESID 19 (K): H 8.342 8.342 8.413 -0.071 RESID 20 (D): N 124.864 124.864 124.492 0.372 RESID 20 (D): HA 4.571 4.571 4.755 -0.184 RESID 20 (D): C 178.088 178.088 178.275 -0.187 RESID 20 (D): CA 52.720 52.720 53.178 -0.458 RESID 20 (D): H 8.509 8.509 8.813 -0.304 RESID 21 (T): N 110.253 110.253 109.375 0.878 RESID 21 (T): HA 3.978 3.978 4.069 -0.091 RESID 21 (T): C 175.847 175.847 175.748 0.099 RESID 21 (T): CA 65.115 65.115 64.883 0.232 RESID 21 (T): H 7.975 7.975 8.571 -0.596 RESID 22 (E): N 120.058 120.058 119.906 0.152 RESID 22 (E): HA 4.160 4.160 4.286 -0.126 RESID 22 (E): C 175.511 175.511 176.352 -0.841 RESID 22 (E): CA 55.972 55.972 55.905 0.067 RESID 23 (G): N 106.801 106.801 106.728 0.073 RESID 23 (G): C 173.498 173.498 174.027 -0.529 RESID 23 (G): H 7.831 7.831 7.835 -0.004 RESID 24 (Y): N 120.577 120.577 119.570 1.007 RESID 24 (Y): HA 4.949 4.949 4.506 0.443 RESID 24 (Y): C 177.646 177.646 175.805 1.841 RESID 24 (Y): CA 54.705 54.705 56.456 -1.752 RESID 24 (Y): H 8.190 8.190 8.087 0.103 RESID 25 (Y): N 122.599 122.599 123.190 -0.591 RESID 25 (Y): HA 4.893 4.893 4.888 0.005 RESID 25 (Y): C 175.225 175.225 176.198 -0.973 RESID 25 (Y): CA 59.831 59.831 60.009 -0.178 RESID 25 (Y): H 8.730 8.730 8.878 -0.148 RESID 26 (T): N 120.566 120.566 118.034 2.532 RESID 26 (T): C 170.704 170.704 172.605 -1.901 RESID 26 (T): CA 60.848 60.848 61.272 -0.424 RESID 26 (T): H 9.394 9.394 9.064 0.330 RESID 27 (I): N 120.480 120.480 120.670 -0.190 RESID 27 (I): HA 4.635 4.635 4.514 0.121 RESID 27 (I): C 172.588 172.588 174.633 -2.045 RESID 27 (I): H 8.842 8.842 8.521 0.321 RESID 28 (G): N 112.034 112.034 112.803 -0.769 RESID 28 (G): C 174.725 174.725 174.194 0.531 RESID 28 (G): H 8.585 8.585 8.798 -0.213 RESID 29 (I): N 134.307 134.307 125.114 9.193 RESID 29 (I): C 176.641 176.641 176.624 0.017 RESID 29 (I): H 10.269 10.269 8.644 1.625 RESID 30 (G): N 107.697 107.697 112.455 -4.758 RESID 30 (G): C 173.103 173.103 174.202 -1.099 RESID 30 (G): CA 46.647 46.647 46.049 0.598 RESID 30 (G): H 8.159 8.159 8.388 -0.229 RESID 31 (H): N 115.580 115.580 120.117 -4.537 RESID 31 (H): HA 4.344 4.344 4.591 -0.247 RESID 31 (H): C 173.242 173.242 174.587 -1.345 RESID 31 (H): CA 56.657 56.657 54.956 1.701 RESID 31 (H): H 8.274 8.274 8.385 -0.111 RESID 32 (L): N 131.965 131.965 128.592 3.373 RESID 32 (L): C 176.441 176.441 175.669 0.772 RESID 32 (L): H 7.916 7.916 8.810 -0.894 RESID 33 (L): N 125.891 125.891 126.343 -0.452 RESID 33 (L): HA 4.497 4.497 4.359 0.138 RESID 33 (L): C 176.188 176.188 177.126 -0.938 RESID 33 (L): H 9.078 9.078 8.775 0.303 RESID 34 (T): N 109.694 109.694 109.006 0.688 RESID 34 (T): HA 4.465 4.465 4.387 0.078 RESID 34 (T): C 171.627 171.627 172.291 -0.664 RESID 34 (T): CA 60.050 60.050 61.370 -1.320 RESID 34 (T): H 7.266 7.266 7.375 -0.109 RESID 35 (K): N 124.851 124.851 122.546 2.305 RESID 35 (K): C 176.730 176.730 176.747 -0.017 RESID 35 (K): H 8.583 8.583 8.276 0.307 RESID 36 (S): N 119.457 119.457 117.675 1.782 RESID 36 (S): H 8.748 8.748 7.775 0.973 RESID 37 (P): HA 4.885 4.885 4.581 0.304 RESID 37 (P): C 177.051 177.051 176.788 0.263 RESID 37 (P): CA 63.229 63.229 63.426 -0.197 RESID 38 (S): N 116.302 116.302 116.061 0.241 RESID 38 (S): HA 4.730 4.730 4.569 0.161 RESID 38 (S): C 174.400 174.400 175.321 -0.921 RESID 38 (S): CA 56.315 56.315 56.691 -0.376 RESID 38 (S): H 8.230 8.230 7.722 0.508 RESID 39 (L): N 133.066 133.066 130.479 2.587 RESID 39 (L): HA 3.444 3.444 3.350 0.094 RESID 39 (L): C 178.462 178.462 177.567 0.895 RESID 39 (L): H 8.961 8.961 8.791 0.170 RESID 40 (N): N 116.781 116.781 117.516 -0.735 RESID 40 (N): C 178.279 178.279 177.436 0.843 RESID 40 (N): H 8.282 8.282 8.219 0.063 RESID 41 (A): N 123.917 123.917 122.975 0.942 RESID 41 (A): HA 4.213 4.213 3.995 0.218 RESID 41 (A): C 179.882 179.882 178.893 0.989 RESID 41 (A): CA 54.713 54.713 54.928 -0.215 RESID 41 (A): H 7.746 7.746 7.597 0.149 RESID 42 (A): N 120.972 120.972 121.296 -0.324 RESID 42 (A): HA 3.741 3.741 3.873 -0.132 RESID 42 (A): C 178.822 178.822 179.452 -0.630 RESID 42 (A): CA 55.433 55.433 55.103 0.330 RESID 42 (A): H 7.593 7.593 7.856 -0.263 RESID 43 (K): N 117.113 117.113 118.142 -1.029 RESID 43 (K): C 177.715 177.715 178.920 -1.205 RESID 43 (K): H 8.400 8.400 8.251 0.149 RESID 44 (S): N 113.825 113.825 115.251 -1.426 RESID 44 (S): C 177.955 177.955 176.607 1.348 RESID 44 (S): CA 61.708 61.708 61.392 0.316 RESID 44 (S): H 7.927 7.927 8.145 -0.218 RESID 45 (E): N 120.104 120.104 121.229 -1.125 RESID 45 (E): HA 4.121 4.121 4.041 0.080 RESID 45 (E): C 179.367 179.367 179.149 0.218 RESID 45 (E): CA 58.516 58.516 58.997 -0.481 RESID 46 (L): N 122.714 122.714 122.366 0.348 RESID 46 (L): C 177.304 177.304 178.307 -1.003 RESID 46 (L): H 8.304 8.304 8.316 -0.012 RESID 47 (D): N 120.220 120.220 119.879 0.341 RESID 47 (D): C 181.023 181.023 179.127 1.896 RESID 47 (D): CA 57.266 57.266 57.417 -0.151 RESID 47 (D): H 8.651 8.651 8.425 0.226 RESID 48 (K): N 120.884 120.884 120.006 0.878 RESID 48 (K): HA 4.010 4.010 4.062 -0.052 RESID 48 (K): C 178.238 178.238 178.306 -0.068 RESID 48 (K): CA 59.110 59.110 58.869 0.241 RESID 48 (K): H 7.794 7.794 7.931 -0.137 RESID 49 (A): N 121.076 121.076 121.930 -0.854 RESID 49 (A): HA 4.166 4.166 4.220 -0.054 RESID 49 (A): C 179.471 179.471 179.198 0.273 RESID 49 (A): CA 54.367 54.367 54.554 -0.187 RESID 49 (A): H 7.926 7.926 7.967 -0.041 RESID 50 (I): N 114.845 114.845 115.946 -1.101 RESID 50 (I): HA 4.077 4.077 4.048 0.029 RESID 50 (I): C 177.256 177.256 177.208 0.048 RESID 50 (I): H 8.379 8.379 7.712 0.667 RESID 51 (G): N 109.206 109.206 109.790 -0.584 RESID 51 (G): C 173.731 173.731 173.776 -0.045 RESID 51 (G): H 8.380 8.380 8.379 0.001 RESID 52 (R): N 115.489 115.489 116.553 -1.064 RESID 52 (R): HA 4.566 4.566 4.522 0.044 RESID 52 (R): C 172.318 172.318 173.393 -1.075 RESID 52 (R): H 7.656 7.656 7.631 0.025 RESID 53 (N): N 115.422 115.422 120.459 -5.037 RESID 53 (N): C 175.434 175.434 175.001 0.433 RESID 53 (N): H 8.275 8.275 8.686 -0.411 RESID 54 (T): N 119.611 119.611 118.071 1.540 RESID 54 (T): HA 4.303 4.303 4.495 -0.192 RESID 54 (T): C 177.316 177.316 174.678 2.638 RESID 54 (T): CA 63.742 63.742 60.880 2.862 RESID 54 (T): H 9.079 9.079 8.773 0.306 RESID 55 (N): N 120.102 120.102 118.466 1.636 RESID 55 (N): C 175.771 175.771 175.687 0.084 RESID 55 (N): H 9.477 9.477 8.339 1.138 RESID 56 (G): N 102.932 102.932 108.319 -5.387 RESID 56 (G): C 172.123 172.123 172.886 -0.763 RESID 56 (G): H 8.688 8.688 7.850 0.838 RESID 57 (V): N 120.312 120.312 118.578 1.734 RESID 57 (V): HA 5.120 5.120 5.291 -0.171 RESID 57 (V): C 174.887 174.887 174.884 0.003 RESID 57 (V): CA 60.665 60.665 59.688 0.977 RESID 57 (V): H 7.473 7.473 7.422 0.051 RESID 58 (I): N 116.909 116.909 121.372 -4.463 RESID 58 (I): HA 4.875 4.875 5.095 -0.220 RESID 58 (I): C 175.410 175.410 175.214 0.196 RESID 58 (I): H 8.545 8.545 9.075 -0.530 RESID 59 (T): N 109.210 109.210 112.613 -3.403 RESID 59 (T): HA 4.619 4.619 4.661 -0.042 RESID 59 (T): C 176.379 176.379 174.813 1.566 RESID 59 (T): CA 59.842 59.842 60.185 -0.343 RESID 59 (T): H 8.694 8.694 9.059 -0.365 RESID 60 (K): N 121.466 121.466 121.692 -0.226 RESID 60 (K): HA 3.865 3.865 3.958 -0.093 RESID 60 (K): C 178.086 178.086 178.331 -0.245 RESID 60 (K): CA 60.857 60.857 60.463 0.394 RESID 60 (K): H 9.147 9.147 8.818 0.329 RESID 61 (D): N 117.243 117.243 118.410 -1.167 RESID 61 (D): HA 4.350 4.350 4.409 -0.059 RESID 61 (D): C 179.628 179.628 179.026 0.602 RESID 61 (D): CA 57.194 57.194 57.523 -0.329 RESID 61 (D): H 8.252 8.252 8.533 -0.281 RESID 62 (E): N 121.473 121.473 120.195 1.278 RESID 62 (E): HA 3.883 3.883 4.066 -0.183 RESID 62 (E): C 178.781 178.781 178.825 -0.044 RESID 62 (E): H 7.713 7.713 7.905 -0.192 RESID 63 (A): N 121.213 121.213 122.793 -1.580 RESID 63 (A): HA 3.894 3.894 3.951 -0.057 RESID 63 (A): C 180.801 180.801 179.763 1.038 RESID 63 (A): CA 55.104 55.104 55.688 -0.584 RESID 63 (A): H 8.564 8.564 8.397 0.167 RESID 64 (E): N 119.853 119.853 118.217 1.636 RESID 64 (E): HA 4.185 4.185 4.189 -0.004 RESID 64 (E): C 177.889 177.889 178.923 -1.034 RESID 64 (E): CA 60.292 60.292 59.419 0.873 RESID 64 (E): H 8.423 8.423 8.389 0.034 RESID 65 (K): N 122.118 122.118 121.369 0.749 RESID 65 (K): C 179.896 179.896 179.007 0.889 RESID 65 (K): CA 59.688 59.688 59.641 0.047 RESID 65 (K): H 7.893 7.893 8.006 -0.113 RESID 66 (L): N 118.262 118.262 119.319 -1.057 RESID 66 (L): C 177.988 177.988 179.100 -1.112 RESID 66 (L): H 7.705 7.705 8.099 -0.394 RESID 67 (F): N 118.838 118.838 120.240 -1.402 RESID 67 (F): HA 5.268 5.268 4.278 0.990 RESID 67 (F): C 177.256 177.256 177.542 -0.286 RESID 67 (F): CA 59.689 59.689 60.828 -1.139 RESID 67 (F): H 8.060 8.060 8.461 -0.401 RESID 68 (N): N 117.691 117.691 117.407 0.284 RESID 68 (N): C 178.790 178.790 177.576 1.214 RESID 68 (N): H 8.473 8.473 8.571 -0.098 RESID 69 (Q): N 118.450 118.450 119.189 -0.739 RESID 69 (Q): C 178.971 178.971 178.453 0.518 RESID 69 (Q): H 7.788 7.788 8.091 -0.303 RESID 70 (D): N 123.108 123.108 120.948 2.160 RESID 70 (D): C 179.925 179.925 178.998 0.927 RESID 70 (D): H 8.857 8.857 8.469 0.388 RESID 71 (V): N 125.622 125.622 120.719 4.903 RESID 71 (V): HA 3.591 3.591 3.472 0.119 RESID 71 (V): C 177.173 177.173 177.555 -0.382 RESID 71 (V): CA 68.390 68.390 66.776 1.614 RESID 71 (V): H 9.017 9.017 8.352 0.665 RESID 72 (D): N 118.829 118.829 119.985 -1.156 RESID 72 (D): HA 4.353 4.353 4.245 0.108 RESID 72 (D): C 178.629 178.629 178.188 0.441 RESID 72 (D): CA 57.625 57.625 57.303 0.322 RESID 72 (D): H 7.605 7.605 8.145 -0.540 RESID 73 (A): N 119.829 119.829 121.712 -1.883 RESID 73 (A): HA 4.028 4.028 4.032 -0.004 RESID 73 (A): C 180.382 180.382 179.559 0.823 RESID 73 (A): CA 55.139 55.139 55.054 0.085 RESID 73 (A): H 8.344 8.344 8.254 0.090 RESID 74 (A): N 123.039 123.039 121.834 1.205 RESID 74 (A): HA 4.167 4.167 3.975 0.192 RESID 74 (A): C 179.701 179.701 179.522 0.179 RESID 74 (A): CA 54.671 54.671 54.890 -0.219 RESID 74 (A): H 7.877 7.877 7.718 0.159 RESID 75 (V): H 8.180 8.180 7.885 0.295 RESID 76 (R): N 117.752 117.752 119.918 -2.166 RESID 76 (R): HA 3.815 3.815 3.906 -0.091 RESID 76 (R): C 178.843 178.843 178.668 0.175 RESID 76 (R): H 8.416 8.416 8.632 -0.216 RESID 77 (G): N 105.782 105.782 106.955 -1.173 RESID 77 (G): C 176.137 176.137 176.046 0.091 RESID 77 (G): CA 46.057 46.057 46.798 -0.741 RESID 77 (G): H 8.010 8.010 8.115 -0.105 RESID 78 (I): N 121.765 121.765 122.047 -0.282 RESID 78 (I): C 177.166 177.166 178.270 -1.104 RESID 78 (I): H 7.502 7.502 7.741 -0.239 RESID 79 (L): N 115.166 115.166 117.794 -2.628 RESID 79 (L): HA 3.827 3.827 4.018 -0.191 RESID 79 (L): C 178.804 178.804 178.113 0.691 RESID 79 (L): H 7.903 7.903 8.034 -0.131 RESID 80 (R): N 114.734 114.734 114.608 0.126 RESID 80 (R): HA 4.327 4.327 4.314 0.013 RESID 80 (R): C 175.118 175.118 175.794 -0.676 RESID 80 (R): H 7.707 7.707 7.644 0.063 RESID 81 (N): N 120.809 120.809 118.738 2.071 RESID 81 (N): C 174.581 174.581 175.219 -0.638 RESID 81 (N): H 7.498 7.498 7.508 -0.010 RESID 82 (A): N 127.902 127.902 129.628 -1.726 RESID 82 (A): HA 4.079 4.079 4.172 -0.093 RESID 82 (A): C 178.943 178.943 178.569 0.374 RESID 82 (A): CA 54.847 54.847 54.561 0.286 RESID 82 (A): H 8.849 8.849 8.974 -0.125 RESID 83 (K): N 114.166 114.166 117.367 -3.201 RESID 83 (K): HA 4.289 4.289 4.243 0.046 RESID 83 (K): C 177.907 177.907 178.634 -0.727 RESID 83 (K): CA 57.340 57.340 58.559 -1.219 RESID 83 (K): H 8.060 8.060 8.260 -0.200 RESID 84 (L): N 116.412 116.412 120.312 -3.900 RESID 84 (L): C 178.335 178.335 178.275 0.060 RESID 84 (L): H 7.531 7.531 8.418 -0.887 RESID 85 (K): N 121.080 121.080 120.636 0.444 RESID 85 (K): H 8.462 8.462 8.407 0.055 RESID 86 (P): C 179.959 179.959 179.201 0.758 RESID 87 (V): N 115.566 115.566 118.655 -3.089 RESID 87 (V): HA 3.744 3.744 3.773 -0.029 RESID 87 (V): C 178.545 178.545 178.200 0.345 RESID 87 (V): CA 65.504 65.504 66.155 -0.651 RESID 87 (V): H 6.893 6.893 7.284 -0.391 RESID 88 (Y): N 122.544 122.544 120.645 1.899 RESID 88 (Y): HA 3.899 3.899 4.146 -0.247 RESID 88 (Y): C 177.722 177.722 178.254 -0.532 RESID 88 (Y): CA 62.861 62.861 61.770 1.091 RESID 88 (Y): H 8.457 8.457 8.564 -0.107 RESID 89 (D): N 117.217 117.217 118.217 -1.000 RESID 89 (D): HA 4.321 4.321 4.358 -0.037 RESID 89 (D): C 177.849 177.849 178.411 -0.562 RESID 89 (D): H 9.103 9.103 8.895 0.208 RESID 90 (S): N 113.279 113.279 113.464 -0.185 RESID 90 (S): HA 4.424 4.424 4.350 0.074 RESID 90 (S): C 174.362 174.362 175.160 -0.798 RESID 90 (S): CA 59.655 59.655 59.269 0.386 RESID 90 (S): H 7.365 7.365 7.613 -0.248 RESID 91 (L): N 123.395 123.395 123.475 -0.080 RESID 91 (L): HA 4.424 4.424 4.520 -0.096 RESID 91 (L): C 176.268 176.268 176.842 -0.574 RESID 91 (L): H 7.458 7.458 7.332 0.126 RESID 92 (D): N 115.456 115.456 121.997 -6.541 RESID 92 (D): HA 4.623 4.623 4.479 0.144 RESID 92 (D): C 175.560 175.560 176.742 -1.182 RESID 92 (D): CA 52.176 52.176 53.978 -1.802 RESID 92 (D): H 7.401 7.401 8.457 -1.056 RESID 93 (A): N 119.761 119.761 122.086 -2.325 RESID 93 (A): HA 3.797 3.797 4.044 -0.247 RESID 93 (A): C 179.896 179.896 179.752 0.144 RESID 93 (A): H 8.687 8.687 8.539 0.148 RESID 94 (V): N 118.785 118.785 118.195 0.590 RESID 94 (V): C 177.307 177.307 177.849 -0.542 RESID 94 (V): CA 65.945 65.945 65.770 0.175 RESID 94 (V): H 7.822 7.822 7.583 0.239 RESID 95 (R): N 119.046 119.046 118.648 0.398 RESID 95 (R): HA 3.579 3.579 3.612 -0.033 RESID 95 (R): C 178.424 178.424 178.717 -0.293 RESID 95 (R): H 7.766 7.766 8.097 -0.331 RESID 96 (R): N 118.034 118.034 119.575 -1.541 RESID 96 (R): C 177.930 177.930 178.402 -0.472 RESID 96 (R): H 8.629 8.629 8.394 0.235 RESID 97 (A): N 119.949 119.949 121.345 -1.396 RESID 97 (A): HA 4.068 4.068 4.008 0.060 RESID 97 (A): C 178.702 178.702 178.944 -0.242 RESID 97 (A): CA 55.368 55.368 55.096 0.272 RESID 97 (A): H 7.028 7.028 7.450 -0.422 RESID 98 (A): N 118.852 118.852 121.100 -2.248 RESID 98 (A): C 177.525 177.525 179.122 -1.597 RESID 98 (A): CA 55.322 55.322 54.581 0.741 RESID 98 (A): H 7.200 7.200 7.221 -0.021 RESID 99 (A): N 119.728 119.728 121.125 -1.397 RESID 99 (A): HA 3.534 3.534 4.060 -0.526 RESID 99 (A): CA 55.596 55.596 55.185 0.411 RESID 99 (A): H 7.795 7.795 7.658 0.137 RESID 100 (I): N 116.243 116.243 118.113 -1.870 RESID 100 (I): HA 3.451 3.451 3.666 -0.215 RESID 100 (I): C 176.994 176.994 177.410 -0.416 RESID 100 (I): H 8.093 8.093 8.244 -0.151 RESID 101 (N): N 116.433 116.433 117.166 -0.733 RESID 101 (N): HA 4.258 4.258 4.463 -0.205 RESID 101 (N): C 177.449 177.449 177.874 -0.425 RESID 101 (N): CA 56.826 56.826 55.922 0.904 RESID 101 (N): H 8.097 8.097 7.984 0.113 RESID 102 (M): N 113.936 113.936 120.538 -6.602 RESID 102 (M): HA 3.657 3.657 4.098 -0.441 RESID 102 (M): CA 61.050 61.050 57.447 3.603 RESID 102 (M): H 7.719 7.719 7.991 -0.272 RESID 103 (V): N 105.507 105.507 111.360 -5.853 RESID 103 (V): C 175.510 175.510 175.840 -0.330 RESID 103 (V): CA 61.665 61.665 61.385 0.280 RESID 103 (V): H 7.320 7.320 7.571 -0.251 RESID 104 (F): N 126.466 126.466 123.932 2.534 RESID 104 (F): C 176.939 176.939 174.527 2.412 RESID 104 (F): H 7.877 7.877 7.519 0.358 RESID 105 (Q): N 119.920 119.920 120.040 -0.120 RESID 105 (Q): C 174.943 174.943 174.445 0.498 RESID 105 (Q): H 8.540 8.540 8.133 0.407 RESID 106 (M): N 117.242 117.242 118.087 -0.845 RESID 106 (M): HA 4.146 4.146 4.635 -0.489 RESID 106 (M): C 177.126 177.126 176.432 0.694 RESID 106 (M): CA 54.786 54.786 53.699 1.087 RESID 106 (M): H 8.869 8.869 7.493 1.376 RESID 107 (G): N 107.963 107.963 106.492 1.471 RESID 107 (G): C 174.858 174.858 175.010 -0.152 RESID 107 (G): CA 46.098 46.098 44.927 1.171 RESID 107 (G): H 7.819 7.819 8.149 -0.330 RESID 108 (E): N 122.988 122.988 124.777 -1.789 RESID 108 (E): C 179.500 179.500 178.509 0.991 RESID 108 (E): H 8.778 8.778 8.979 -0.201 RESID 109 (T): N 112.024 112.024 110.519 1.505 RESID 109 (T): HA 4.193 4.193 4.176 0.017 RESID 109 (T): C 178.149 178.149 176.715 1.434 RESID 109 (T): CA 65.018 65.018 65.738 -0.720 RESID 109 (T): H 8.617 8.617 8.383 0.234 RESID 110 (G): N 116.155 116.155 110.113 6.042 RESID 110 (G): C 175.727 175.727 175.977 -0.250 RESID 110 (G): H 8.631 8.631 7.373 1.258 RESID 111 (V): N 120.428 120.428 123.069 -2.641 RESID 111 (V): HA 3.636 3.636 3.616 0.020 RESID 111 (V): C 179.055 179.055 177.545 1.510 RESID 111 (V): CA 67.128 67.128 66.283 0.845 RESID 111 (V): H 8.073 8.073 7.942 0.131 RESID 112 (A): N 124.050 124.050 122.289 1.761 RESID 112 (A): HA 4.215 4.215 4.047 0.168 RESID 112 (A): C 180.059 180.059 179.746 0.313 RESID 112 (A): CA 55.420 55.420 55.328 0.092 RESID 112 (A): H 8.297 8.297 8.038 0.259 RESID 113 (G): N 105.820 105.820 106.492 -0.672 RESID 113 (G): C 175.656 175.656 176.035 -0.379 RESID 113 (G): CA 47.018 47.018 46.511 0.507 RESID 113 (G): H 8.218 8.218 8.086 0.132 RESID 114 (F): N 122.441 122.441 123.084 -0.643 RESID 114 (F): HA 4.208 4.208 4.157 0.051 RESID 114 (F): C 177.316 177.316 177.982 -0.666 RESID 114 (F): CA 59.874 59.874 60.929 -1.056 RESID 114 (F): H 8.111 8.111 8.213 -0.102 RESID 115 (T): N 114.602 114.602 115.078 -0.476 RESID 115 (T): C 176.611 176.611 176.806 -0.195 RESID 115 (T): CA 66.636 66.636 67.032 -0.396 RESID 115 (T): H 8.378 8.378 8.708 -0.330 RESID 116 (N): N 119.071 119.071 118.920 0.151 RESID 116 (N): H 8.276 8.276 7.897 0.379 RESID 117 (S): C 174.833 174.833 174.688 0.145 RESID 118 (L): N 121.114 121.114 122.565 -1.451 RESID 118 (L): HA 4.172 4.172 3.652 0.520 RESID 118 (L): C 177.954 177.954 177.861 0.093 RESID 118 (L): H 7.336 7.336 7.154 0.182 RESID 119 (R): N 117.315 117.315 118.519 -1.204 RESID 119 (R): HA 4.051 4.051 3.941 0.110 RESID 119 (R): C 178.720 178.720 178.201 0.519 RESID 119 (R): CA 58.621 58.621 59.217 -0.596 RESID 119 (R): H 8.329 8.329 7.650 0.679 RESID 120 (M): N 115.507 115.507 117.853 -2.346 RESID 120 (M): HA 3.969 3.969 4.110 -0.141 RESID 120 (M): C 178.161 178.161 178.689 -0.528 RESID 120 (M): CA 59.029 59.029 57.739 1.290 RESID 120 (M): H 7.408 7.408 7.999 -0.591 RESID 121 (L): N 117.639 117.639 118.971 -1.332 RESID 121 (L): HA 3.853 3.853 3.942 -0.089 RESID 121 (L): C 179.852 179.852 179.717 0.135 RESID 121 (L): H 7.681 7.681 8.159 -0.478 RESID 122 (Q): N 120.423 120.423 119.598 0.825 RESID 122 (Q): HA 3.945 3.945 4.026 -0.081 RESID 122 (Q): C 176.976 176.976 177.808 -0.832 RESID 122 (Q): CA 59.390 59.390 58.222 1.168 RESID 122 (Q): H 8.689 8.689 8.193 0.496 RESID 123 (Q): N 113.631 113.631 115.619 -1.988 RESID 123 (Q): HA 4.072 4.072 4.210 -0.138 RESID 123 (Q): C 174.455 174.455 175.082 -0.627 RESID 123 (Q): CA 55.180 55.180 55.574 -0.394 RESID 123 (Q): H 7.251 7.251 7.531 -0.280 RESID 124 (K): N 114.745 114.745 114.468 0.277 RESID 124 (K): C 174.910 174.910 175.148 -0.238 RESID 124 (K): H 7.291 7.291 7.380 -0.089 RESID 125 (R): N 119.533 119.533 118.657 0.876 RESID 125 (R): HA 4.237 4.237 4.180 0.057 RESID 125 (R): C 177.182 177.182 176.351 0.831 RESID 125 (R): CA 54.186 54.186 54.534 -0.348 RESID 125 (R): H 7.715 7.715 7.855 -0.140 RESID 126 (W): N 119.232 119.232 123.539 -4.307 RESID 126 (W): C 178.891 178.891 177.709 1.182 RESID 126 (W): H 6.888 6.888 7.441 -0.553 RESID 127 (D): N 116.481 116.481 117.759 -1.278 RESID 127 (D): HA 4.416 4.416 4.414 0.002 RESID 127 (D): C 178.854 178.854 178.546 0.308 RESID 127 (D): CA 57.690 57.690 57.993 -0.303 RESID 127 (D): H 8.548 8.548 8.861 -0.313 RESID 128 (E): N 120.565 120.565 120.369 0.196 RESID 128 (E): HA 3.953 3.953 4.031 -0.078 RESID 128 (E): C 179.945 179.945 178.228 1.717 RESID 128 (E): CA 59.556 59.556 59.104 0.452 RESID 128 (E): H 8.311 8.311 8.369 -0.058 RESID 129 (A): N 122.262 122.262 122.009 0.253 RESID 129 (A): HA 4.008 4.008 4.002 0.006 RESID 129 (A): C 178.673 178.673 179.713 -1.040 RESID 129 (A): H 8.630 8.630 8.537 0.093 RESID 130 (A): N 119.515 119.515 121.032 -1.517 RESID 130 (A): C 179.789 179.789 179.746 0.043 RESID 130 (A): CA 55.691 55.691 55.097 0.594 RESID 130 (A): H 8.263 8.263 8.017 0.246 RESID 131 (V): N 117.584 117.584 118.170 -0.586 RESID 131 (V): HA 3.579 3.579 3.488 0.091 RESID 131 (V): C 178.341 178.341 178.897 -0.556 RESID 131 (V): CA 66.122 66.122 66.530 -0.408 RESID 131 (V): H 7.883 7.883 8.191 -0.308 RESID 132 (N): N 118.267 118.267 118.811 -0.544 RESID 132 (N): HA 4.328 4.328 4.517 -0.189 RESID 132 (N): C 178.969 178.969 178.218 0.751 RESID 132 (N): CA 56.825 56.825 55.710 1.115 RESID 133 (L): N 121.157 121.157 119.244 1.913 RESID 133 (L): C 179.658 179.658 178.038 1.620 RESID 133 (L): H 8.868 8.868 8.148 0.720 RESID 134 (A): N 121.551 121.551 118.235 3.316 RESID 134 (A): C 177.027 177.027 177.286 -0.259 RESID 134 (A): H 7.720 7.720 7.219 0.501 RESID 135 (K): N 115.144 115.144 117.788 -2.644 RESID 135 (K): HA 4.407 4.407 4.235 0.172 RESID 135 (K): C 176.809 176.809 176.500 0.309 RESID 135 (K): CA 55.912 55.912 56.297 -0.385 RESID 135 (K): H 7.276 7.276 7.406 -0.130 RESID 136 (S): N 115.694 115.694 115.584 0.110 RESID 136 (S): HA 4.427 4.427 4.500 -0.073 RESID 136 (S): C 174.351 174.351 175.650 -1.299 RESID 136 (S): CA 58.922 58.922 58.063 0.859 RESID 136 (S): H 7.550 7.550 7.503 0.047 RESID 137 (R): N 122.410 122.410 127.173 -4.763 RESID 137 (R): HA 4.248 4.248 4.045 0.203 RESID 137 (R): C 178.462 178.462 178.008 0.454 RESID 137 (R): CA 58.567 58.567 59.889 -1.323 RESID 137 (R): H 8.694 8.694 9.161 -0.467 RESID 138 (W): N 119.884 119.884 118.845 1.039 RESID 138 (W): HA 4.182 4.182 4.401 -0.219 RESID 138 (W): C 175.710 175.710 177.754 -2.044 RESID 138 (W): CA 62.100 62.100 61.273 0.827 RESID 138 (W): H 8.476 8.476 7.893 0.583 RESID 139 (Y): N 118.715 118.715 120.009 -1.294 RESID 139 (Y): HA 3.000 3.000 3.761 -0.761 RESID 139 (Y): C 175.701 175.701 176.978 -1.277 RESID 139 (Y): CA 60.196 60.196 61.708 -1.512 RESID 139 (Y): H 7.851 7.851 7.810 0.041 RESID 140 (N): N 111.811 111.811 115.549 -3.738 RESID 140 (N): C 176.521 176.521 176.941 -0.420 RESID 141 (Q): N 117.421 117.421 118.221 -0.800 RESID 141 (Q): C 176.598 176.598 176.445 0.153 RESID 141 (Q): H 7.779 7.779 7.738 0.041 RESID 142 (T): N 111.422 111.422 109.978 1.444 RESID 142 (T): H 7.046 7.046 7.686 -0.640 RESID 143 (P): HA 3.944 3.944 4.011 -0.067 RESID 143 (P): C 178.463 178.463 177.753 0.710 RESID 144 (N): N 116.489 116.489 116.488 0.001 RESID 144 (N): C 177.480 177.480 177.340 0.140 RESID 144 (N): CA 56.104 56.104 55.817 0.287 RESID 144 (N): H 8.194 8.194 8.665 -0.471 RESID 145 (R): N 121.900 121.900 120.332 1.568 RESID 145 (R): HA 3.902 3.902 4.332 -0.430 RESID 145 (R): C 176.937 176.937 177.414 -0.477 RESID 145 (R): CA 57.561 57.561 58.555 -0.994 RESID 145 (R): H 7.854 7.854 7.339 0.515 RESID 146 (A): N 119.119 119.119 123.135 -4.016 RESID 146 (A): HA 3.985 3.985 4.180 -0.195 RESID 146 (A): C 179.367 179.367 179.243 0.124 RESID 146 (A): CA 55.286 55.286 55.418 -0.132 RESID 146 (A): H 8.439 8.439 8.020 0.419 RESID 147 (K): N 116.600 116.600 118.099 -1.499 RESID 147 (K): C 180.052 180.052 179.141 0.911 RESID 147 (K): CA 60.644 60.644 60.248 0.397 RESID 147 (K): H 8.066 8.066 8.079 -0.013 RESID 148 (R): N 119.327 119.327 119.469 -0.142 RESID 148 (R): HA 3.774 3.774 3.929 -0.155 RESID 148 (R): C 180.211 180.211 178.789 1.422 RESID 148 (R): CA 60.416 60.416 59.202 1.214 RESID 148 (R): H 7.489 7.489 7.818 -0.329 RESID 149 (V): N 125.204 125.204 120.461 4.743 RESID 149 (V): HA 3.389 3.389 3.813 -0.424 RESID 149 (V): C 178.523 178.523 178.283 0.240 RESID 149 (V): CA 68.295 68.295 66.545 1.750 RESID 149 (V): H 8.876 8.876 7.957 0.919 RESID 150 (I): N 121.036 121.036 120.951 0.085 RESID 150 (I): HA 3.893 3.893 3.906 -0.013 RESID 150 (I): C 178.541 178.541 178.162 0.379 RESID 150 (I): H 9.322 9.322 8.910 0.412 RESID 151 (T): N 117.932 117.932 116.802 1.130 RESID 151 (T): C 176.418 176.418 176.559 -0.141 RESID 151 (T): CA 67.495 67.495 67.646 -0.151 RESID 151 (T): H 8.382 8.382 8.529 -0.147 RESID 152 (T): N 121.769 121.769 119.775 1.994 RESID 152 (T): HA 4.117 4.117 4.193 -0.076 RESID 152 (T): C 176.328 176.328 176.296 0.032 RESID 152 (T): CA 67.646 67.646 66.875 0.771 RESID 152 (T): H 7.982 7.982 7.773 0.209 RESID 153 (F): N 120.509 120.509 121.372 -0.863 RESID 153 (F): C 177.848 177.848 177.373 0.475 RESID 153 (F): H 8.410 8.410 8.266 0.144 RESID 154 (R): N 117.947 117.947 119.595 -1.648 RESID 154 (R): C 178.389 178.389 178.473 -0.084 RESID 154 (R): CA 59.772 59.772 59.918 -0.146 RESID 154 (R): H 8.733 8.733 8.436 0.297 RESID 155 (T): N 105.055 105.055 108.864 -3.809 RESID 155 (T): HA 4.235 4.235 4.303 -0.068 RESID 155 (T): C 176.705 176.705 175.764 0.941 RESID 155 (T): CA 62.225 62.225 62.119 0.106 RESID 155 (T): H 8.219 8.219 7.912 0.307 RESID 156 (G): N 111.712 111.712 112.334 -0.622 RESID 156 (G): C 172.901 172.901 174.170 -1.269 RESID 156 (G): H 8.500 8.500 8.021 0.479 RESID 157 (T): N 108.367 108.367 110.555 -2.188 RESID 157 (T): HA 4.646 4.646 4.368 0.278 RESID 157 (T): C 174.042 174.042 173.036 1.006 RESID 157 (T): CA 58.745 58.745 59.378 -0.633 RESID 157 (T): H 7.568 7.568 7.252 0.316 RESID 158 (W): N 117.864 117.864 119.638 -1.774 RESID 158 (W): HA 5.024 5.024 4.929 0.095 RESID 158 (W): C 178.088 178.088 176.858 1.230 RESID 158 (W): CA 56.138 56.138 56.498 -0.360 RESID 158 (W): H 8.512 8.512 8.599 -0.087 RESID 159 (D): N 119.522 119.522 122.157 -2.635 RESID 159 (D): HA 4.196 4.196 4.455 -0.259 RESID 159 (D): C 177.430 177.430 178.096 -0.666 RESID 159 (D): CA 58.658 58.658 57.608 1.050 RESID 159 (D): H 7.972 7.972 7.847 0.125 RESID 160 (A): N 119.939 119.939 121.158 -1.219 RESID 160 (A): HA 4.173 4.173 4.167 0.006 RESID 160 (A): C 177.293 177.293 177.909 -0.616 RESID 160 (A): CA 53.580 53.580 53.654 -0.074 RESID 160 (A): H 9.143 9.143 8.329 0.814 RESID 161 (Y): N 113.613 113.613 113.237 0.376 RESID 161 (Y): C 175.078 175.078 177.450 -2.372 RESID 161 (Y): H 8.071 8.071 8.009 0.062 RESID 162 (K): N 119.559 119.559 120.356 -0.797 RESID 162 (K): C 176.124 176.124 177.877 -1.753 RESID 162 (K): H 7.266 7.266 7.662 -0.396 RESID 163 (N): N 116.663 116.663 115.962 0.701 RESID 163 (N): HA 4.527 4.527 4.680 -0.153 RESID 163 (N): C 173.671 173.671 175.323 -1.652 RESID 163 (N): CA 54.041 54.041 53.504 0.537 RESID 163 (N): H 8.629 8.629 8.404 0.225 N HA C CA CB H RESID 3 (I): -3.355 ----- -2.376 ----- ----- 0.414 RESID 4 (F): 2.882 -0.108 -0.899 -1.694 ----- -0.738 RESID 5 (E): -1.368 -0.066 -0.739 -0.389 ----- -0.711 RESID 6 (M): -2.786 -0.519 -0.923 -0.603 ----- ----- RESID 7 (L): -2.248 -0.002 -0.230 ----- ----- -0.184 RESID 8 (R): 0.532 -0.293 1.349 ----- ----- -0.010 RESID 9 (I): 2.172 -0.277 -0.006 ----- ----- -0.343 RESID 10 (D): -0.199 ----- -0.541 1.242 ----- 0.031 RESID 11 (E): -1.044 -0.030 1.130 -0.281 ----- 0.504 RESID 12 (G): 0.696 ----- -1.890 ----- ----- ----- RESID 13 (L): -4.182 ----- 0.493 ----- ----- -0.442 RESID 14 (R): 1.362 0.010 -0.002 -0.788 ----- 0.045 RESID 15 (L): 1.625 ----- -2.322 ----- ----- 0.157 RESID 16 (K): -4.369 0.162 -0.647 -0.612 ----- -0.193 RESID 17 (I): -5.657 -0.157 -1.716 ----- ----- -0.700 RESID 18 (Y): 1.735 -0.002 -0.816 -0.005 ----- 0.302 RESID 19 (K): 1.676 0.012 -0.163 0.020 ----- -0.071 RESID 20 (D): 0.372 -0.184 -0.187 -0.458 ----- -0.304 RESID 21 (T): 0.878 -0.091 0.099 0.232 ----- -0.596 RESID 22 (E): 0.152 -0.126 -0.841 0.067 ----- ----- RESID 23 (G): 0.073 ----- -0.529 ----- ----- -0.004 RESID 24 (Y): 1.007 0.443 1.841 -1.752 ----- 0.103 RESID 25 (Y): -0.591 0.005 -0.973 -0.178 ----- -0.148 RESID 26 (T): 2.532 ----- -1.901 -0.424 ----- 0.330 RESID 27 (I): -0.190 0.121 -2.045 ----- ----- 0.321 RESID 28 (G): -0.769 ----- 0.531 ----- ----- -0.213 RESID 29 (I): 9.193 ----- 0.017 ----- ----- 1.625 RESID 30 (G): -4.758 ----- -1.099 0.598 ----- -0.229 RESID 31 (H): -4.537 -0.247 -1.345 1.701 ----- -0.111 RESID 32 (L): 3.373 ----- 0.772 ----- ----- -0.894 RESID 33 (L): -0.452 0.138 -0.938 ----- ----- 0.303 RESID 34 (T): 0.688 0.078 -0.664 -1.320 ----- -0.109 RESID 35 (K): 2.305 ----- -0.017 ----- ----- 0.307 RESID 36 (S): 1.782 ----- ----- ----- ----- 0.973 RESID 37 (P): ----- 0.304 0.263 -0.197 ----- ----- RESID 38 (S): 0.241 0.161 -0.921 -0.376 ----- 0.508 RESID 39 (L): 2.587 0.094 0.895 ----- ----- 0.170 RESID 40 (N): -0.735 ----- 0.843 ----- ----- 0.063 RESID 41 (A): 0.942 0.218 0.989 -0.215 ----- 0.149 RESID 42 (A): -0.324 -0.132 -0.630 0.330 ----- -0.263 RESID 43 (K): -1.029 ----- -1.205 ----- ----- 0.149 RESID 44 (S): -1.426 ----- 1.348 0.316 ----- -0.218 RESID 45 (E): -1.125 0.080 0.218 -0.481 ----- ----- RESID 46 (L): 0.348 ----- -1.003 ----- ----- -0.012 RESID 47 (D): 0.341 ----- 1.896 -0.151 ----- 0.226 RESID 48 (K): 0.878 -0.052 -0.068 0.241 ----- -0.137 RESID 49 (A): -0.854 -0.054 0.273 -0.187 ----- -0.041 RESID 50 (I): -1.101 0.029 0.048 ----- ----- 0.667 RESID 51 (G): -0.584 ----- -0.045 ----- ----- 0.001 RESID 52 (R): -1.064 0.044 -1.075 ----- ----- 0.025 RESID 53 (N): -5.037 ----- 0.433 ----- ----- -0.411 RESID 54 (T): 1.540 -0.192 2.638 2.862 ----- 0.306 RESID 55 (N): 1.636 ----- 0.084 ----- ----- 1.138 RESID 56 (G): -5.387 ----- -0.763 ----- ----- 0.838 RESID 57 (V): 1.734 -0.171 0.003 0.977 ----- 0.051 RESID 58 (I): -4.463 -0.220 0.196 ----- ----- -0.530 RESID 59 (T): -3.403 -0.042 1.566 -0.343 ----- -0.365 RESID 60 (K): -0.226 -0.093 -0.245 0.394 ----- 0.329 RESID 61 (D): -1.167 -0.059 0.602 -0.329 ----- -0.281 RESID 62 (E): 1.278 -0.183 -0.044 ----- ----- -0.192 RESID 63 (A): -1.580 -0.057 1.038 -0.584 ----- 0.167 RESID 64 (E): 1.636 -0.004 -1.034 0.873 ----- 0.034 RESID 65 (K): 0.749 ----- 0.889 0.047 ----- -0.113 RESID 66 (L): -1.057 ----- -1.112 ----- ----- -0.394 RESID 67 (F): -1.402 0.990 -0.286 -1.139 ----- -0.401 RESID 68 (N): 0.284 ----- 1.214 ----- ----- -0.098 RESID 69 (Q): -0.739 ----- 0.518 ----- ----- -0.303 RESID 70 (D): 2.160 ----- 0.927 ----- ----- 0.388 RESID 71 (V): 4.903 0.119 -0.382 1.614 ----- 0.665 RESID 72 (D): -1.156 0.108 0.441 0.322 ----- -0.540 RESID 73 (A): -1.883 -0.004 0.823 0.085 ----- 0.090 RESID 74 (A): 1.205 0.192 0.179 -0.219 ----- 0.159 RESID 75 (V): ----- ----- ----- ----- ----- 0.295 RESID 76 (R): -2.166 -0.091 0.175 ----- ----- -0.216 RESID 77 (G): -1.173 ----- 0.091 -0.741 ----- -0.105 RESID 78 (I): -0.282 ----- -1.104 ----- ----- -0.239 RESID 79 (L): -2.628 -0.191 0.691 ----- ----- -0.131 RESID 80 (R): 0.126 0.013 -0.676 ----- ----- 0.063 RESID 81 (N): 2.071 ----- -0.638 ----- ----- -0.010 RESID 82 (A): -1.726 -0.093 0.374 0.286 ----- -0.125 RESID 83 (K): -3.201 0.046 -0.727 -1.219 ----- -0.200 RESID 84 (L): -3.900 ----- 0.060 ----- ----- -0.887 RESID 85 (K): 0.444 ----- ----- ----- ----- 0.055 RESID 86 (P): ----- ----- 0.758 ----- ----- ----- RESID 87 (V): -3.089 -0.029 0.345 -0.651 ----- -0.391 RESID 88 (Y): 1.899 -0.247 -0.532 1.091 ----- -0.107 RESID 89 (D): -1.000 -0.037 -0.562 ----- ----- 0.208 RESID 90 (S): -0.185 0.074 -0.798 0.386 ----- -0.248 RESID 91 (L): -0.080 -0.096 -0.574 ----- ----- 0.126 RESID 92 (D): -6.541 0.144 -1.182 -1.802 ----- -1.056 RESID 93 (A): -2.325 -0.247 0.144 ----- ----- 0.148 RESID 94 (V): 0.590 ----- -0.542 0.175 ----- 0.239 RESID 95 (R): 0.398 -0.033 -0.293 ----- ----- -0.331 RESID 96 (R): -1.541 ----- -0.472 ----- ----- 0.235 RESID 97 (A): -1.396 0.060 -0.242 0.272 ----- -0.422 RESID 98 (A): -2.248 ----- -1.597 0.741 ----- -0.021 RESID 99 (A): -1.397 -0.526 ----- 0.411 ----- 0.137 RESID 100 (I): -1.870 -0.215 -0.416 ----- ----- -0.151 RESID 101 (N): -0.733 -0.205 -0.425 0.904 ----- 0.113 RESID 102 (M): -6.602 -0.441 ----- 3.603 ----- -0.272 RESID 103 (V): -5.853 ----- -0.330 0.280 ----- -0.251 RESID 104 (F): 2.534 ----- 2.412 ----- ----- 0.358 RESID 105 (Q): -0.120 ----- 0.498 ----- ----- 0.407 RESID 106 (M): -0.845 -0.489 0.694 1.087 ----- 1.376 RESID 107 (G): 1.471 ----- -0.152 1.171 ----- -0.330 RESID 108 (E): -1.789 ----- 0.991 ----- ----- -0.201 RESID 109 (T): 1.505 0.017 1.434 -0.720 ----- 0.234 RESID 110 (G): 6.042 ----- -0.250 ----- ----- 1.258 RESID 111 (V): -2.641 0.020 1.510 0.845 ----- 0.131 RESID 112 (A): 1.761 0.168 0.313 0.092 ----- 0.259 RESID 113 (G): -0.672 ----- -0.379 0.507 ----- 0.132 RESID 114 (F): -0.643 0.051 -0.666 -1.056 ----- -0.102 RESID 115 (T): -0.476 ----- -0.195 -0.396 ----- -0.330 RESID 116 (N): 0.151 ----- ----- ----- ----- 0.379 RESID 117 (S): ----- ----- 0.145 ----- ----- ----- RESID 118 (L): -1.451 0.520 0.093 ----- ----- 0.182 RESID 119 (R): -1.204 0.110 0.519 -0.596 ----- 0.679 RESID 120 (M): -2.346 -0.141 -0.528 1.290 ----- -0.591 RESID 121 (L): -1.332 -0.089 0.135 ----- ----- -0.478 RESID 122 (Q): 0.825 -0.081 -0.832 1.168 ----- 0.496 RESID 123 (Q): -1.988 -0.138 -0.627 -0.394 ----- -0.280 RESID 124 (K): 0.277 ----- -0.238 ----- ----- -0.089 RESID 125 (R): 0.876 0.057 0.831 -0.348 ----- -0.140 RESID 126 (W): -4.307 ----- 1.182 ----- ----- -0.553 RESID 127 (D): -1.278 0.002 0.308 -0.303 ----- -0.313 RESID 128 (E): 0.196 -0.078 1.717 0.452 ----- -0.058 RESID 129 (A): 0.253 0.006 -1.040 ----- ----- 0.093 RESID 130 (A): -1.517 ----- 0.043 0.594 ----- 0.246 RESID 131 (V): -0.586 0.091 -0.556 -0.408 ----- -0.308 RESID 132 (N): -0.544 -0.189 0.751 1.115 ----- ----- RESID 133 (L): 1.913 ----- 1.620 ----- ----- 0.720 RESID 134 (A): 3.316 ----- -0.259 ----- ----- 0.501 RESID 135 (K): -2.644 0.172 0.309 -0.385 ----- -0.130 RESID 136 (S): 0.110 -0.073 -1.299 0.859 ----- 0.047 RESID 137 (R): -4.763 0.203 0.454 -1.323 ----- -0.467 RESID 138 (W): 1.039 -0.219 -2.044 0.827 ----- 0.583 RESID 139 (Y): -1.294 -0.761 -1.277 -1.512 ----- 0.041 RESID 140 (N): -3.738 ----- -0.420 ----- ----- ----- RESID 141 (Q): -0.800 ----- 0.153 ----- ----- 0.041 RESID 142 (T): 1.444 ----- ----- ----- ----- -0.640 RESID 143 (P): ----- -0.067 0.710 ----- ----- ----- RESID 144 (N): 0.001 ----- 0.140 0.287 ----- -0.471 RESID 145 (R): 1.568 -0.430 -0.477 -0.994 ----- 0.515 RESID 146 (A): -4.016 -0.195 0.124 -0.132 ----- 0.419 RESID 147 (K): -1.499 ----- 0.911 0.397 ----- -0.013 RESID 148 (R): -0.142 -0.155 1.422 1.214 ----- -0.329 RESID 149 (V): 4.743 -0.424 0.240 1.750 ----- 0.919 RESID 150 (I): 0.085 -0.013 0.379 ----- ----- 0.412 RESID 151 (T): 1.130 ----- -0.141 -0.151 ----- -0.147 RESID 152 (T): 1.994 -0.076 0.032 0.771 ----- 0.209 RESID 153 (F): -0.863 ----- 0.475 ----- ----- 0.144 RESID 154 (R): -1.648 ----- -0.084 -0.146 ----- 0.297 RESID 155 (T): -3.809 -0.068 0.941 0.106 ----- 0.307 RESID 156 (G): -0.622 ----- -1.269 ----- ----- 0.479 RESID 157 (T): -2.188 0.278 1.006 -0.633 ----- 0.316 RESID 158 (W): -1.774 0.095 1.230 -0.360 ----- -0.087 RESID 159 (D): -2.635 -0.259 -0.666 1.050 ----- 0.125 RESID 160 (A): -1.219 0.006 -0.616 -0.074 ----- 0.814 RESID 161 (Y): 0.376 ----- -2.372 ----- ----- 0.062 RESID 162 (K): -0.797 ----- -1.753 ----- ----- -0.396 RESID 163 (N): 0.701 -0.153 -1.652 0.537 ----- 0.225 DATA CS_STAT_INFO N RMS: 2.401 ppm Count: 157 Average Difference: 0.555 +/- 2.344 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 108 Average Difference: 0.018 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.949 ppm Count: 154 Average Difference: 0.082 +/- 0.948 ppm DATA CS_STAT_INFO CA RMS: 0.910 ppm Count: 93 Average Difference: -0.102 +/- 0.909 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 152 Average Difference: -0.025 +/- 0.432 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (N): N 115.717 115.717 119.799 -4.082 RESID 2 (N): HA 4.511 4.511 4.582 -0.071 RESID 2 (N): CA 52.425 52.425 52.058 0.367 RESID 2 (N): H 6.884 6.884 7.732 -0.848 RESID 3 (I): N 116.556 116.556 119.969 -3.413 RESID 3 (I): C 174.025 174.025 176.449 -2.424 RESID 3 (I): H 8.891 8.891 8.505 0.386 RESID 4 (F): N 121.687 121.687 118.805 2.882 RESID 4 (F): HA 4.078 4.078 4.206 -0.128 RESID 4 (F): C 177.177 177.177 178.085 -0.908 RESID 4 (F): CA 60.599 60.599 62.302 -1.703 RESID 4 (F): H 7.295 7.295 8.039 -0.744 RESID 5 (E): N 118.203 118.203 119.570 -1.367 RESID 5 (E): HA 3.841 3.841 3.913 -0.072 RESID 5 (E): C 178.279 178.279 179.054 -0.775 RESID 5 (E): CA 58.776 58.776 59.174 -0.398 RESID 5 (E): H 7.886 7.886 8.605 -0.719 RESID 6 (M): N 118.175 118.175 120.926 -2.751 RESID 6 (M): HA 3.243 3.243 3.803 -0.560 RESID 6 (M): C 177.116 177.116 178.048 -0.932 RESID 6 (M): CA 58.652 58.652 59.257 -0.605 RESID 7 (L): N 116.108 116.108 118.326 -2.218 RESID 7 (L): HA 3.954 3.954 3.926 0.028 RESID 7 (L): C 178.529 178.529 178.722 -0.193 RESID 7 (L): H 8.029 8.029 8.246 -0.217 RESID 8 (R): N 120.650 120.650 120.119 0.531 RESID 8 (R): HA 3.563 3.563 3.844 -0.281 RESID 8 (R): C 180.117 180.117 178.764 1.353 RESID 8 (R): H 8.121 8.121 8.134 -0.013 RESID 9 (I): N 120.885 120.885 118.634 2.251 RESID 9 (I): HA 3.487 3.487 3.775 -0.288 RESID 9 (I): C 177.395 177.395 177.338 0.057 RESID 9 (I): H 7.619 7.619 7.969 -0.350 RESID 10 (D): N 117.684 117.684 117.813 -0.129 RESID 10 (D): C 177.857 177.857 178.293 -0.436 RESID 10 (D): CA 58.262 58.262 56.984 1.278 RESID 10 (D): H 8.012 8.012 7.984 0.028 RESID 11 (E): N 115.103 115.103 115.909 -0.806 RESID 11 (E): HA 4.548 4.548 4.561 -0.013 RESID 11 (E): C 178.204 178.204 177.493 0.711 RESID 11 (E): CA 55.407 55.407 56.133 -0.725 RESID 11 (E): H 8.837 8.837 8.294 0.543 RESID 12 (G): N 109.255 109.255 108.604 0.651 RESID 12 (G): C 170.041 170.041 171.889 -1.848 RESID 13 (L): N 117.280 117.280 121.452 -4.172 RESID 13 (L): C 175.609 175.609 175.118 0.491 RESID 13 (L): H 7.770 7.770 8.212 -0.442 RESID 14 (R): N 126.444 126.444 125.086 1.358 RESID 14 (R): HA 4.665 4.665 4.657 0.008 RESID 14 (R): C 175.900 175.900 175.908 -0.008 RESID 14 (R): CA 54.091 54.091 54.887 -0.796 RESID 14 (R): H 8.272 8.272 8.227 0.045 RESID 15 (L): N 122.951 122.951 121.329 1.622 RESID 15 (L): C 173.723 173.723 176.047 -2.324 RESID 15 (L): H 8.806 8.806 8.650 0.156 RESID 16 (K): N 114.983 114.983 119.354 -4.371 RESID 16 (K): HA 5.421 5.421 5.260 0.161 RESID 16 (K): C 176.104 176.104 176.753 -0.649 RESID 16 (K): CA 53.588 53.588 54.202 -0.614 RESID 16 (K): H 7.124 7.124 7.319 -0.195 RESID 17 (I): N 120.664 120.664 126.321 -5.657 RESID 17 (I): HA 4.133 4.133 4.289 -0.156 RESID 17 (I): C 174.773 174.773 176.490 -1.717 RESID 17 (I): H 7.556 7.556 8.258 -0.702 RESID 18 (Y): N 127.713 127.713 125.978 1.735 RESID 18 (Y): HA 5.114 5.114 5.116 -0.002 RESID 18 (Y): C 172.709 172.709 173.526 -0.817 RESID 18 (Y): CA 55.288 55.288 55.294 -0.006 RESID 18 (Y): H 9.391 9.391 9.089 0.302 RESID 19 (K): N 122.584 122.584 120.916 1.668 RESID 19 (K): HA 4.563 4.563 4.553 0.010 RESID 19 (K): C 176.060 176.060 176.225 -0.165 RESID 19 (K): CA 55.025 55.025 55.007 0.018 RESID 19 (K): H 8.342 8.342 8.415 -0.073 RESID 20 (D): N 124.864 124.864 124.467 0.397 RESID 20 (D): HA 4.571 4.571 4.754 -0.183 RESID 20 (D): C 178.088 178.088 178.329 -0.241 RESID 20 (D): CA 52.720 52.720 53.183 -0.463 RESID 20 (D): H 8.509 8.509 8.838 -0.329 RESID 21 (T): N 110.253 110.253 109.450 0.803 RESID 21 (T): HA 3.978 3.978 4.073 -0.095 RESID 21 (T): C 175.847 175.847 175.759 0.088 RESID 21 (T): CA 65.115 65.115 64.881 0.234 RESID 21 (T): H 7.975 7.975 8.592 -0.617 RESID 22 (E): N 120.058 120.058 119.943 0.115 RESID 22 (E): HA 4.160 4.160 4.275 -0.115 RESID 22 (E): C 175.511 175.511 176.306 -0.795 RESID 22 (E): CA 55.972 55.972 55.849 0.123 RESID 23 (G): N 106.801 106.801 106.749 0.052 RESID 23 (G): C 173.498 173.498 174.057 -0.559 RESID 23 (G): H 7.831 7.831 7.815 0.016 RESID 24 (Y): N 120.577 120.577 119.514 1.063 RESID 24 (Y): HA 4.949 4.949 4.511 0.438 RESID 24 (Y): C 177.646 177.646 175.783 1.863 RESID 24 (Y): CA 54.705 54.705 56.444 -1.739 RESID 24 (Y): H 8.190 8.190 8.081 0.109 RESID 25 (Y): N 122.599 122.599 123.191 -0.592 RESID 25 (Y): HA 4.893 4.893 4.887 0.006 RESID 25 (Y): C 175.225 175.225 176.191 -0.966 RESID 25 (Y): CA 59.831 59.831 60.009 -0.178 RESID 25 (Y): H 8.730 8.730 8.880 -0.150 RESID 26 (T): N 120.566 120.566 118.045 2.521 RESID 26 (T): C 170.704 170.704 172.596 -1.892 RESID 26 (T): CA 60.848 60.848 61.274 -0.426 RESID 26 (T): H 9.394 9.394 9.061 0.333 RESID 27 (I): N 120.480 120.480 120.680 -0.200 RESID 27 (I): HA 4.635 4.635 4.514 0.121 RESID 27 (I): C 172.588 172.588 174.633 -2.045 RESID 27 (I): H 8.842 8.842 8.511 0.331 RESID 28 (G): N 112.034 112.034 112.809 -0.775 RESID 28 (G): C 174.725 174.725 174.199 0.526 RESID 28 (G): H 8.585 8.585 8.802 -0.217 RESID 29 (I): N 134.307 134.307 125.119 9.188 RESID 29 (I): C 176.641 176.641 176.624 0.017 RESID 29 (I): H 10.269 10.269 8.651 1.618 RESID 30 (G): N 107.697 107.697 112.502 -4.805 RESID 30 (G): C 173.103 173.103 174.280 -1.177 RESID 30 (G): CA 46.647 46.647 46.093 0.554 RESID 30 (G): H 8.159 8.159 8.400 -0.241 RESID 31 (H): N 115.580 115.580 120.144 -4.564 RESID 31 (H): HA 4.344 4.344 4.633 -0.289 RESID 31 (H): C 173.242 173.242 174.563 -1.321 RESID 31 (H): CA 56.657 56.657 54.765 1.892 RESID 31 (H): H 8.274 8.274 8.414 -0.140 RESID 32 (L): N 131.965 131.965 128.623 3.342 RESID 32 (L): C 176.441 176.441 175.618 0.823 RESID 32 (L): H 7.916 7.916 8.241 -0.325 RESID 33 (L): N 125.891 125.891 126.266 -0.375 RESID 33 (L): HA 4.497 4.497 4.350 0.147 RESID 33 (L): C 176.188 176.188 177.115 -0.927 RESID 33 (L): H 9.078 9.078 8.761 0.317 RESID 34 (T): N 109.694 109.694 108.997 0.697 RESID 34 (T): HA 4.465 4.465 4.386 0.079 RESID 34 (T): C 171.627 171.627 172.293 -0.666 RESID 34 (T): CA 60.050 60.050 61.358 -1.308 RESID 34 (T): H 7.266 7.266 7.370 -0.104 RESID 35 (K): N 124.851 124.851 122.534 2.317 RESID 35 (K): C 176.730 176.730 176.746 -0.016 RESID 35 (K): H 8.583 8.583 8.279 0.304 RESID 36 (S): N 119.457 119.457 117.685 1.772 RESID 36 (S): H 8.748 8.748 7.794 0.954 RESID 37 (P): HA 4.885 4.885 4.578 0.307 RESID 37 (P): C 177.051 177.051 176.817 0.234 RESID 37 (P): CA 63.229 63.229 63.439 -0.210 RESID 38 (S): N 116.302 116.302 116.133 0.169 RESID 38 (S): HA 4.730 4.730 4.572 0.158 RESID 38 (S): C 174.400 174.400 175.300 -0.900 RESID 38 (S): CA 56.315 56.315 56.685 -0.370 RESID 38 (S): H 8.230 8.230 7.768 0.462 RESID 39 (L): N 133.066 133.066 130.486 2.580 RESID 39 (L): HA 3.444 3.444 3.350 0.094 RESID 39 (L): C 178.462 178.462 177.571 0.891 RESID 39 (L): H 8.961 8.961 8.793 0.168 RESID 40 (N): N 116.781 116.781 117.511 -0.730 RESID 40 (N): C 178.279 178.279 177.432 0.847 RESID 40 (N): H 8.282 8.282 8.220 0.062 RESID 41 (A): N 123.917 123.917 122.974 0.943 RESID 41 (A): HA 4.213 4.213 3.996 0.217 RESID 41 (A): C 179.882 179.882 178.891 0.991 RESID 41 (A): CA 54.713 54.713 54.926 -0.213 RESID 41 (A): H 7.746 7.746 7.585 0.161 RESID 42 (A): N 120.972 120.972 121.296 -0.324 RESID 42 (A): HA 3.741 3.741 3.872 -0.131 RESID 42 (A): C 178.822 178.822 179.451 -0.629 RESID 42 (A): CA 55.433 55.433 55.102 0.331 RESID 42 (A): H 7.593 7.593 7.856 -0.263 RESID 43 (K): N 117.113 117.113 118.138 -1.025 RESID 43 (K): C 177.715 177.715 178.919 -1.204 RESID 43 (K): H 8.400 8.400 8.250 0.150 RESID 44 (S): N 113.825 113.825 115.251 -1.426 RESID 44 (S): C 177.955 177.955 176.606 1.349 RESID 44 (S): CA 61.708 61.708 61.396 0.312 RESID 44 (S): H 7.927 7.927 8.145 -0.218 RESID 45 (E): N 120.104 120.104 121.230 -1.126 RESID 45 (E): HA 4.121 4.121 4.042 0.079 RESID 45 (E): C 179.367 179.367 179.148 0.219 RESID 45 (E): CA 58.516 58.516 59.002 -0.486 RESID 46 (L): N 122.714 122.714 122.336 0.378 RESID 46 (L): C 177.304 177.304 178.299 -0.995 RESID 46 (L): H 8.304 8.304 8.317 -0.013 RESID 47 (D): N 120.220 120.220 119.859 0.361 RESID 47 (D): C 181.023 181.023 179.114 1.909 RESID 47 (D): CA 57.266 57.266 57.418 -0.152 RESID 47 (D): H 8.651 8.651 8.424 0.227 RESID 48 (K): N 120.884 120.884 120.024 0.860 RESID 48 (K): HA 4.010 4.010 4.061 -0.051 RESID 48 (K): C 178.238 178.238 178.298 -0.060 RESID 48 (K): CA 59.110 59.110 58.871 0.239 RESID 48 (K): H 7.794 7.794 7.930 -0.136 RESID 49 (A): N 121.076 121.076 121.960 -0.884 RESID 49 (A): HA 4.166 4.166 4.210 -0.044 RESID 49 (A): C 179.471 179.471 179.195 0.276 RESID 49 (A): CA 54.367 54.367 54.546 -0.179 RESID 49 (A): H 7.926 7.926 7.967 -0.041 RESID 50 (I): N 114.845 114.845 115.945 -1.100 RESID 50 (I): HA 4.077 4.077 4.050 0.027 RESID 50 (I): C 177.256 177.256 177.209 0.047 RESID 50 (I): H 8.379 8.379 7.712 0.667 RESID 51 (G): N 109.206 109.206 109.790 -0.584 RESID 51 (G): C 173.731 173.731 173.777 -0.046 RESID 51 (G): H 8.380 8.380 8.379 0.001 RESID 52 (R): N 115.489 115.489 116.547 -1.058 RESID 52 (R): HA 4.566 4.566 4.522 0.044 RESID 52 (R): C 172.318 172.318 173.393 -1.075 RESID 52 (R): H 7.656 7.656 7.632 0.024 RESID 53 (N): N 115.422 115.422 120.464 -5.042 RESID 53 (N): C 175.434 175.434 174.997 0.437 RESID 53 (N): H 8.275 8.275 8.687 -0.412 RESID 54 (T): N 119.611 119.611 118.083 1.528 RESID 54 (T): HA 4.303 4.303 4.502 -0.199 RESID 54 (T): C 177.316 177.316 174.702 2.614 RESID 54 (T): CA 63.742 63.742 60.886 2.856 RESID 54 (T): H 9.079 9.079 8.766 0.313 RESID 55 (N): N 120.102 120.102 118.370 1.732 RESID 55 (N): C 175.771 175.771 175.648 0.123 RESID 55 (N): H 9.477 9.477 8.344 1.133 RESID 56 (G): N 102.932 102.932 108.268 -5.336 RESID 56 (G): C 172.123 172.123 172.903 -0.780 RESID 56 (G): H 8.688 8.688 7.813 0.875 RESID 57 (V): N 120.312 120.312 118.572 1.740 RESID 57 (V): HA 5.120 5.120 5.294 -0.174 RESID 57 (V): C 174.887 174.887 174.891 -0.004 RESID 57 (V): CA 60.665 60.665 59.689 0.976 RESID 57 (V): H 7.473 7.473 7.424 0.049 RESID 58 (I): N 116.909 116.909 121.371 -4.462 RESID 58 (I): HA 4.875 4.875 5.097 -0.222 RESID 58 (I): C 175.410 175.410 175.223 0.187 RESID 58 (I): H 8.545 8.545 9.079 -0.534 RESID 59 (T): N 109.210 109.210 112.606 -3.396 RESID 59 (T): HA 4.619 4.619 4.662 -0.043 RESID 59 (T): C 176.379 176.379 174.814 1.565 RESID 59 (T): CA 59.842 59.842 60.184 -0.342 RESID 59 (T): H 8.694 8.694 9.061 -0.367 RESID 60 (K): N 121.466 121.466 121.686 -0.220 RESID 60 (K): HA 3.865 3.865 3.959 -0.094 RESID 60 (K): C 178.086 178.086 178.336 -0.250 RESID 60 (K): CA 60.857 60.857 60.458 0.399 RESID 60 (K): H 9.147 9.147 8.819 0.328 RESID 61 (D): N 117.243 117.243 118.390 -1.147 RESID 61 (D): HA 4.350 4.350 4.411 -0.061 RESID 61 (D): C 179.628 179.628 179.038 0.590 RESID 61 (D): CA 57.194 57.194 57.529 -0.335 RESID 61 (D): H 8.252 8.252 8.543 -0.291 RESID 62 (E): N 121.473 121.473 120.196 1.277 RESID 62 (E): HA 3.883 3.883 4.070 -0.187 RESID 62 (E): C 178.781 178.781 178.826 -0.045 RESID 62 (E): H 7.713 7.713 7.872 -0.159 RESID 63 (A): N 121.213 121.213 122.800 -1.587 RESID 63 (A): HA 3.894 3.894 3.964 -0.070 RESID 63 (A): C 180.801 180.801 179.768 1.033 RESID 63 (A): CA 55.104 55.104 55.695 -0.591 RESID 63 (A): H 8.564 8.564 8.402 0.162 RESID 64 (E): N 119.853 119.853 118.221 1.632 RESID 64 (E): HA 4.185 4.185 4.189 -0.004 RESID 64 (E): C 177.889 177.889 178.922 -1.033 RESID 64 (E): CA 60.292 60.292 59.420 0.872 RESID 64 (E): H 8.423 8.423 8.392 0.031 RESID 65 (K): N 122.118 122.118 121.370 0.748 RESID 65 (K): C 179.896 179.896 179.002 0.894 RESID 65 (K): CA 59.688 59.688 59.641 0.048 RESID 65 (K): H 7.893 7.893 8.008 -0.115 RESID 66 (L): N 118.262 118.262 119.323 -1.061 RESID 66 (L): C 177.988 177.988 179.100 -1.112 RESID 66 (L): H 7.705 7.705 8.107 -0.402 RESID 67 (F): N 118.838 118.838 120.246 -1.408 RESID 67 (F): HA 5.268 5.268 4.267 1.001 RESID 67 (F): C 177.256 177.256 177.547 -0.291 RESID 67 (F): CA 59.689 59.689 60.777 -1.088 RESID 67 (F): H 8.060 8.060 8.467 -0.407 RESID 68 (N): N 117.691 117.691 117.398 0.293 RESID 68 (N): C 178.790 178.790 177.565 1.225 RESID 68 (N): H 8.473 8.473 8.563 -0.090 RESID 69 (Q): N 118.450 118.450 119.165 -0.715 RESID 69 (Q): C 178.971 178.971 178.430 0.541 RESID 69 (Q): H 7.788 7.788 8.079 -0.291 RESID 70 (D): N 123.108 123.108 120.927 2.181 RESID 70 (D): C 179.925 179.925 178.960 0.965 RESID 70 (D): H 8.857 8.857 8.452 0.405 RESID 71 (V): N 125.622 125.622 120.712 4.910 RESID 71 (V): HA 3.591 3.591 3.434 0.157 RESID 71 (V): C 177.173 177.173 177.551 -0.378 RESID 71 (V): CA 68.390 68.390 66.715 1.675 RESID 71 (V): H 9.017 9.017 8.327 0.690 RESID 72 (D): N 118.829 118.829 119.969 -1.140 RESID 72 (D): HA 4.353 4.353 4.237 0.116 RESID 72 (D): C 178.629 178.629 178.176 0.453 RESID 72 (D): CA 57.625 57.625 57.292 0.333 RESID 72 (D): H 7.605 7.605 8.131 -0.526 RESID 73 (A): N 119.829 119.829 121.702 -1.873 RESID 73 (A): HA 4.028 4.028 4.026 0.002 RESID 73 (A): C 180.382 180.382 179.549 0.833 RESID 73 (A): CA 55.139 55.139 55.045 0.094 RESID 73 (A): H 8.344 8.344 8.241 0.103 RESID 74 (A): N 123.039 123.039 121.852 1.187 RESID 74 (A): HA 4.167 4.167 3.973 0.194 RESID 74 (A): C 179.701 179.701 179.521 0.180 RESID 74 (A): CA 54.671 54.671 54.849 -0.178 RESID 74 (A): H 7.877 7.877 7.699 0.178 RESID 75 (V): H 8.180 8.180 7.874 0.306 RESID 76 (R): N 117.752 117.752 119.913 -2.161 RESID 76 (R): HA 3.815 3.815 3.903 -0.088 RESID 76 (R): C 178.843 178.843 178.665 0.178 RESID 76 (R): H 8.416 8.416 8.626 -0.210 RESID 77 (G): N 105.782 105.782 106.956 -1.174 RESID 77 (G): C 176.137 176.137 176.048 0.089 RESID 77 (G): CA 46.057 46.057 46.795 -0.738 RESID 77 (G): H 8.010 8.010 8.111 -0.101 RESID 78 (I): N 121.765 121.765 122.048 -0.283 RESID 78 (I): C 177.166 177.166 178.269 -1.103 RESID 78 (I): H 7.502 7.502 7.741 -0.239 RESID 79 (L): N 115.166 115.166 117.794 -2.628 RESID 79 (L): HA 3.827 3.827 4.017 -0.190 RESID 79 (L): C 178.804 178.804 178.111 0.693 RESID 79 (L): H 7.903 7.903 8.033 -0.130 RESID 80 (R): N 114.734 114.734 114.607 0.127 RESID 80 (R): HA 4.327 4.327 4.313 0.014 RESID 80 (R): C 175.118 175.118 175.791 -0.673 RESID 80 (R): H 7.707 7.707 7.643 0.064 RESID 81 (N): N 120.809 120.809 118.734 2.075 RESID 81 (N): C 174.581 174.581 175.219 -0.638 RESID 81 (N): H 7.498 7.498 7.507 -0.009 RESID 82 (A): N 127.902 127.902 129.608 -1.706 RESID 82 (A): HA 4.079 4.079 4.170 -0.091 RESID 82 (A): C 178.943 178.943 178.568 0.375 RESID 82 (A): CA 54.847 54.847 54.560 0.287 RESID 82 (A): H 8.849 8.849 8.973 -0.124 RESID 83 (K): N 114.166 114.166 117.392 -3.226 RESID 83 (K): HA 4.289 4.289 4.238 0.051 RESID 83 (K): C 177.907 177.907 178.642 -0.735 RESID 83 (K): CA 57.340 57.340 58.553 -1.213 RESID 83 (K): H 8.060 8.060 8.214 -0.154 RESID 84 (L): N 116.412 116.412 120.337 -3.925 RESID 84 (L): C 178.335 178.335 178.256 0.079 RESID 84 (L): H 7.531 7.531 8.469 -0.938 RESID 85 (K): N 121.080 121.080 120.626 0.454 RESID 85 (K): H 8.462 8.462 8.398 0.064 RESID 86 (P): C 179.959 179.959 179.204 0.755 RESID 87 (V): N 115.566 115.566 118.670 -3.104 RESID 87 (V): HA 3.744 3.744 3.762 -0.018 RESID 87 (V): C 178.545 178.545 178.247 0.298 RESID 87 (V): CA 65.504 65.504 66.276 -0.772 RESID 87 (V): H 6.893 6.893 7.284 -0.391 RESID 88 (Y): N 122.544 122.544 121.178 1.366 RESID 88 (Y): HA 3.899 3.899 4.129 -0.230 RESID 88 (Y): C 177.722 177.722 178.209 -0.487 RESID 88 (Y): CA 62.861 62.861 61.984 0.877 RESID 88 (Y): H 8.457 8.457 8.693 -0.236 RESID 89 (D): N 117.217 117.217 117.611 -0.394 RESID 89 (D): HA 4.321 4.321 4.365 -0.044 RESID 89 (D): C 177.849 177.849 178.481 -0.632 RESID 89 (D): H 9.103 9.103 8.938 0.165 RESID 90 (S): N 113.279 113.279 114.119 -0.840 RESID 90 (S): HA 4.424 4.424 4.346 0.078 RESID 90 (S): C 174.362 174.362 175.002 -0.640 RESID 90 (S): CA 59.655 59.655 59.583 0.072 RESID 90 (S): H 7.365 7.365 7.647 -0.282 RESID 91 (L): N 123.395 123.395 123.680 -0.285 RESID 91 (L): HA 4.424 4.424 4.504 -0.080 RESID 91 (L): C 176.268 176.268 176.707 -0.439 RESID 91 (L): H 7.458 7.458 7.361 0.097 RESID 92 (D): N 115.456 115.456 121.772 -6.316 RESID 92 (D): HA 4.623 4.623 4.475 0.148 RESID 92 (D): C 175.560 175.560 176.743 -1.183 RESID 92 (D): CA 52.176 52.176 53.962 -1.786 RESID 92 (D): H 7.401 7.401 8.437 -1.036 RESID 93 (A): N 119.761 119.761 122.084 -2.323 RESID 93 (A): HA 3.797 3.797 4.041 -0.244 RESID 93 (A): C 179.896 179.896 179.750 0.146 RESID 93 (A): H 8.687 8.687 8.537 0.150 RESID 94 (V): N 118.785 118.785 118.199 0.586 RESID 94 (V): C 177.307 177.307 177.852 -0.545 RESID 94 (V): CA 65.945 65.945 65.777 0.168 RESID 94 (V): H 7.822 7.822 7.583 0.239 RESID 95 (R): N 119.046 119.046 118.654 0.392 RESID 95 (R): HA 3.579 3.579 3.651 -0.072 RESID 95 (R): C 178.424 178.424 178.726 -0.302 RESID 95 (R): H 7.766 7.766 8.102 -0.336 RESID 96 (R): N 118.034 118.034 119.572 -1.538 RESID 96 (R): C 177.930 177.930 178.400 -0.470 RESID 96 (R): H 8.629 8.629 8.391 0.238 RESID 97 (A): N 119.949 119.949 121.287 -1.338 RESID 97 (A): HA 4.068 4.068 4.009 0.059 RESID 97 (A): C 178.702 178.702 178.977 -0.275 RESID 97 (A): CA 55.368 55.368 55.018 0.350 RESID 97 (A): H 7.028 7.028 7.438 -0.410 RESID 98 (A): N 118.852 118.852 120.922 -2.070 RESID 98 (A): C 177.525 177.525 179.131 -1.606 RESID 98 (A): CA 55.322 55.322 54.478 0.844 RESID 98 (A): H 7.200 7.200 7.188 0.012 RESID 99 (A): N 119.728 119.728 121.647 -1.919 RESID 99 (A): HA 3.534 3.534 4.152 -0.618 RESID 99 (A): CA 55.596 55.596 55.129 0.467 RESID 99 (A): H 7.795 7.795 7.648 0.147 RESID 100 (I): N 116.243 116.243 117.309 -1.066 RESID 100 (I): HA 3.451 3.451 3.705 -0.254 RESID 100 (I): C 176.994 176.994 177.254 -0.260 RESID 100 (I): H 8.093 8.093 8.251 -0.158 RESID 101 (N): N 116.433 116.433 116.971 -0.538 RESID 101 (N): HA 4.258 4.258 4.599 -0.341 RESID 101 (N): C 177.449 177.449 177.687 -0.238 RESID 101 (N): CA 56.826 56.826 55.376 1.450 RESID 101 (N): H 8.097 8.097 7.597 0.500 RESID 102 (M): N 113.936 113.936 117.054 -3.118 RESID 102 (M): HA 3.657 3.657 4.079 -0.422 RESID 102 (M): CA 61.050 61.050 56.409 4.641 RESID 102 (M): H 7.719 7.719 7.903 -0.184 RESID 103 (V): N 105.507 105.507 109.214 -3.707 RESID 103 (V): C 175.510 175.510 175.009 0.501 RESID 103 (V): CA 61.665 61.665 59.934 1.731 RESID 103 (V): H 7.320 7.320 7.166 0.154 RESID 104 (F): N 126.466 126.466 124.083 2.383 RESID 104 (F): C 176.939 176.939 174.974 1.965 RESID 104 (F): H 7.877 7.877 7.197 0.680 RESID 105 (Q): N 119.920 119.920 119.229 0.691 RESID 105 (Q): C 174.943 174.943 174.624 0.319 RESID 105 (Q): H 8.540 8.540 8.202 0.338 RESID 106 (M): N 117.242 117.242 119.661 -2.419 RESID 106 (M): HA 4.146 4.146 4.315 -0.169 RESID 106 (M): C 177.126 177.126 176.599 0.527 RESID 106 (M): CA 54.786 54.786 55.206 -0.421 RESID 106 (M): H 8.869 8.869 7.285 1.584 RESID 107 (G): N 107.963 107.963 112.936 -4.973 RESID 107 (G): C 174.858 174.858 175.041 -0.183 RESID 107 (G): CA 46.098 46.098 44.558 1.540 RESID 107 (G): H 7.819 7.819 8.217 -0.398 RESID 108 (E): N 122.988 122.988 123.105 -0.117 RESID 108 (E): C 179.500 179.500 178.809 0.691 RESID 108 (E): H 8.778 8.778 8.811 -0.033 RESID 109 (T): N 112.024 112.024 114.750 -2.726 RESID 109 (T): HA 4.193 4.193 4.094 0.099 RESID 109 (T): C 178.149 178.149 176.862 1.287 RESID 109 (T): CA 65.018 65.018 67.316 -2.298 RESID 109 (T): H 8.617 8.617 8.389 0.228 RESID 110 (G): N 116.155 116.155 109.654 6.501 RESID 110 (G): C 175.727 175.727 175.910 -0.183 RESID 110 (G): H 8.631 8.631 8.198 0.433 RESID 111 (V): N 120.428 120.428 123.192 -2.764 RESID 111 (V): HA 3.636 3.636 3.697 -0.061 RESID 111 (V): C 179.055 179.055 178.054 1.001 RESID 111 (V): CA 67.128 67.128 66.216 0.911 RESID 111 (V): H 8.073 8.073 8.323 -0.250 RESID 112 (A): N 124.050 124.050 122.758 1.292 RESID 112 (A): HA 4.215 4.215 4.031 0.184 RESID 112 (A): C 180.059 180.059 179.357 0.702 RESID 112 (A): CA 55.420 55.420 55.327 0.093 RESID 112 (A): H 8.297 8.297 8.293 0.004 RESID 113 (G): N 105.820 105.820 106.787 -0.967 RESID 113 (G): C 175.656 175.656 175.662 -0.006 RESID 113 (G): CA 47.018 47.018 46.840 0.178 RESID 113 (G): H 8.218 8.218 8.087 0.131 RESID 114 (F): N 122.441 122.441 122.146 0.295 RESID 114 (F): HA 4.208 4.208 4.248 -0.040 RESID 114 (F): C 177.316 177.316 177.988 -0.672 RESID 114 (F): CA 59.874 59.874 60.476 -0.602 RESID 114 (F): H 8.111 8.111 8.348 -0.237 RESID 115 (T): N 114.602 114.602 116.799 -2.197 RESID 115 (T): C 176.611 176.611 176.828 -0.217 RESID 115 (T): CA 66.636 66.636 67.217 -0.581 RESID 115 (T): H 8.378 8.378 8.553 -0.175 RESID 116 (N): N 119.071 119.071 119.166 -0.095 RESID 116 (N): H 8.276 8.276 8.090 0.186 RESID 117 (S): C 174.833 174.833 174.461 0.372 RESID 118 (L): N 121.114 121.114 122.015 -0.901 RESID 118 (L): HA 4.172 4.172 3.776 0.396 RESID 118 (L): C 177.954 177.954 178.018 -0.064 RESID 118 (L): H 7.336 7.336 7.430 -0.094 RESID 119 (R): N 117.315 117.315 118.189 -0.874 RESID 119 (R): HA 4.051 4.051 3.959 0.091 RESID 119 (R): C 178.720 178.720 178.568 0.152 RESID 119 (R): CA 58.621 58.621 59.369 -0.748 RESID 119 (R): H 8.329 8.329 7.899 0.430 RESID 120 (M): N 115.507 115.507 117.743 -2.236 RESID 120 (M): HA 3.969 3.969 4.185 -0.216 RESID 120 (M): C 178.161 178.161 178.397 -0.236 RESID 120 (M): CA 59.029 59.029 57.370 1.659 RESID 120 (M): H 7.408 7.408 7.882 -0.474 RESID 121 (L): N 117.639 117.639 119.632 -1.993 RESID 121 (L): HA 3.853 3.853 3.956 -0.103 RESID 121 (L): C 179.852 179.852 179.767 0.085 RESID 121 (L): H 7.681 7.681 7.588 0.093 RESID 122 (Q): N 120.423 120.423 119.521 0.902 RESID 122 (Q): HA 3.945 3.945 4.030 -0.085 RESID 122 (Q): C 176.976 176.976 177.759 -0.783 RESID 122 (Q): CA 59.390 59.390 58.231 1.159 RESID 122 (Q): H 8.689 8.689 8.157 0.532 RESID 123 (Q): N 113.631 113.631 115.623 -1.992 RESID 123 (Q): HA 4.072 4.072 4.207 -0.135 RESID 123 (Q): C 174.455 174.455 175.077 -0.622 RESID 123 (Q): CA 55.180 55.180 55.557 -0.377 RESID 123 (Q): H 7.251 7.251 7.415 -0.164 RESID 124 (K): N 114.745 114.745 114.520 0.225 RESID 124 (K): C 174.910 174.910 175.151 -0.241 RESID 124 (K): H 7.291 7.291 7.381 -0.090 RESID 125 (R): N 119.533 119.533 118.659 0.874 RESID 125 (R): HA 4.237 4.237 4.180 0.057 RESID 125 (R): C 177.182 177.182 176.348 0.834 RESID 125 (R): CA 54.186 54.186 54.540 -0.354 RESID 125 (R): H 7.715 7.715 7.875 -0.160 RESID 126 (W): N 119.232 119.232 123.540 -4.308 RESID 126 (W): C 178.891 178.891 177.708 1.183 RESID 126 (W): H 6.888 6.888 7.442 -0.554 RESID 127 (D): N 116.481 116.481 117.721 -1.240 RESID 127 (D): HA 4.416 4.416 4.410 0.006 RESID 127 (D): C 178.854 178.854 178.526 0.328 RESID 127 (D): CA 57.690 57.690 57.992 -0.302 RESID 127 (D): H 8.548 8.548 8.867 -0.319 RESID 128 (E): N 120.565 120.565 120.395 0.170 RESID 128 (E): HA 3.953 3.953 4.028 -0.075 RESID 128 (E): C 179.945 179.945 178.215 1.730 RESID 128 (E): CA 59.556 59.556 59.090 0.466 RESID 128 (E): H 8.311 8.311 8.364 -0.053 RESID 129 (A): N 122.262 122.262 122.003 0.259 RESID 129 (A): HA 4.008 4.008 3.999 0.009 RESID 129 (A): C 178.673 178.673 179.695 -1.022 RESID 129 (A): H 8.630 8.630 8.545 0.085 RESID 130 (A): N 119.515 119.515 121.234 -1.719 RESID 130 (A): C 179.789 179.789 179.665 0.124 RESID 130 (A): CA 55.691 55.691 55.174 0.517 RESID 130 (A): H 8.263 8.263 8.071 0.192 RESID 131 (V): N 117.584 117.584 118.456 -0.872 RESID 131 (V): HA 3.579 3.579 3.440 0.139 RESID 131 (V): C 178.341 178.341 178.258 0.083 RESID 131 (V): CA 66.122 66.122 66.587 -0.465 RESID 131 (V): H 7.883 7.883 8.179 -0.296 RESID 132 (N): N 118.267 118.267 117.844 0.423 RESID 132 (N): HA 4.328 4.328 4.498 -0.170 RESID 132 (N): C 178.969 178.969 178.573 0.396 RESID 132 (N): CA 56.825 56.825 55.710 1.115 RESID 133 (L): N 121.157 121.157 121.034 0.123 RESID 133 (L): C 179.658 179.658 178.846 0.812 RESID 133 (L): H 8.868 8.868 8.483 0.385 RESID 134 (A): N 121.551 121.551 118.729 2.822 RESID 134 (A): C 177.027 177.027 177.615 -0.588 RESID 134 (A): H 7.720 7.720 7.420 0.300 RESID 135 (K): N 115.144 115.144 117.568 -2.424 RESID 135 (K): HA 4.407 4.407 4.312 0.095 RESID 135 (K): C 176.809 176.809 176.647 0.162 RESID 135 (K): CA 55.912 55.912 55.884 0.028 RESID 135 (K): H 7.276 7.276 7.459 -0.183 RESID 136 (S): N 115.694 115.694 115.570 0.124 RESID 136 (S): HA 4.427 4.427 4.598 -0.171 RESID 136 (S): C 174.351 174.351 175.821 -1.470 RESID 136 (S): CA 58.922 58.922 57.279 1.643 RESID 136 (S): H 7.550 7.550 7.834 -0.284 RESID 137 (R): N 122.410 122.410 123.962 -1.552 RESID 137 (R): HA 4.248 4.248 4.124 0.124 RESID 137 (R): C 178.462 178.462 177.630 0.832 RESID 137 (R): CA 58.567 58.567 59.667 -1.100 RESID 137 (R): H 8.694 8.694 9.010 -0.316 RESID 138 (W): N 119.884 119.884 119.780 0.104 RESID 138 (W): HA 4.182 4.182 4.406 -0.224 RESID 138 (W): C 175.710 175.710 177.398 -1.688 RESID 138 (W): CA 62.100 62.100 59.798 2.302 RESID 138 (W): H 8.476 8.476 8.160 0.316 RESID 139 (Y): N 118.715 118.715 118.831 -0.116 RESID 139 (Y): HA 3.000 3.000 4.038 -1.038 RESID 139 (Y): C 175.701 175.701 176.729 -1.028 RESID 139 (Y): CA 60.196 60.196 61.109 -0.914 RESID 139 (Y): H 7.851 7.851 7.567 0.284 RESID 140 (N): N 111.811 111.811 116.670 -4.859 RESID 140 (N): C 176.521 176.521 176.670 -0.149 RESID 141 (Q): N 117.421 117.421 117.623 -0.202 RESID 141 (Q): C 176.598 176.598 176.654 -0.056 RESID 141 (Q): H 7.779 7.779 7.819 -0.040 RESID 142 (T): N 111.422 111.422 110.706 0.716 RESID 142 (T): H 7.046 7.046 7.732 -0.686 RESID 143 (P): HA 3.944 3.944 3.531 0.413 RESID 143 (P): C 178.463 178.463 177.874 0.589 RESID 144 (N): N 116.489 116.489 118.519 -2.030 RESID 144 (N): C 177.480 177.480 177.590 -0.110 RESID 144 (N): CA 56.104 56.104 56.228 -0.124 RESID 144 (N): H 8.194 8.194 8.538 -0.344 RESID 145 (R): N 121.900 121.900 120.269 1.631 RESID 145 (R): HA 3.902 3.902 4.152 -0.250 RESID 145 (R): C 176.937 176.937 178.310 -1.373 RESID 145 (R): CA 57.561 57.561 59.541 -1.980 RESID 145 (R): H 7.854 7.854 7.995 -0.141 RESID 146 (A): N 119.119 119.119 122.240 -3.121 RESID 146 (A): HA 3.985 3.985 4.405 -0.420 RESID 146 (A): C 179.367 179.367 178.874 0.493 RESID 146 (A): CA 55.286 55.286 55.315 -0.028 RESID 146 (A): H 8.439 8.439 8.475 -0.036 RESID 147 (K): N 116.600 116.600 119.065 -2.465 RESID 147 (K): C 180.052 180.052 178.939 1.113 RESID 147 (K): CA 60.644 60.644 59.936 0.708 RESID 147 (K): H 8.066 8.066 8.060 0.006 RESID 148 (R): N 119.327 119.327 118.878 0.449 RESID 148 (R): HA 3.774 3.774 3.950 -0.176 RESID 148 (R): C 180.211 180.211 178.988 1.223 RESID 148 (R): CA 60.416 60.416 59.355 1.061 RESID 148 (R): H 7.489 7.489 7.628 -0.139 RESID 149 (V): N 125.204 125.204 120.528 4.676 RESID 149 (V): HA 3.389 3.389 3.773 -0.384 RESID 149 (V): C 178.523 178.523 178.286 0.237 RESID 149 (V): CA 68.295 68.295 66.635 1.659 RESID 149 (V): H 8.876 8.876 7.832 1.044 RESID 150 (I): N 121.036 121.036 120.957 0.079 RESID 150 (I): HA 3.893 3.893 3.929 -0.036 RESID 150 (I): C 178.541 178.541 178.159 0.382 RESID 150 (I): H 9.322 9.322 8.906 0.415 RESID 151 (T): N 117.932 117.932 116.802 1.130 RESID 151 (T): C 176.418 176.418 176.567 -0.149 RESID 151 (T): CA 67.495 67.495 67.653 -0.158 RESID 151 (T): H 8.382 8.382 8.536 -0.154 RESID 152 (T): N 121.769 121.769 119.761 2.008 RESID 152 (T): HA 4.117 4.117 4.196 -0.079 RESID 152 (T): C 176.328 176.328 176.308 0.020 RESID 152 (T): CA 67.646 67.646 66.886 0.760 RESID 152 (T): H 7.982 7.982 7.780 0.202 RESID 153 (F): N 120.509 120.509 121.248 -0.739 RESID 153 (F): C 177.848 177.848 177.386 0.462 RESID 153 (F): H 8.410 8.410 8.253 0.157 RESID 154 (R): N 117.947 117.947 119.648 -1.701 RESID 154 (R): C 178.389 178.389 178.478 -0.089 RESID 154 (R): CA 59.772 59.772 59.904 -0.132 RESID 154 (R): H 8.733 8.733 8.439 0.294 RESID 155 (T): N 105.055 105.055 108.862 -3.807 RESID 155 (T): HA 4.235 4.235 4.303 -0.068 RESID 155 (T): C 176.705 176.705 175.771 0.934 RESID 155 (T): CA 62.225 62.225 62.125 0.100 RESID 155 (T): H 8.219 8.219 7.913 0.306 RESID 156 (G): N 111.712 111.712 112.336 -0.624 RESID 156 (G): C 172.901 172.901 174.180 -1.279 RESID 156 (G): H 8.500 8.500 8.023 0.477 RESID 157 (T): N 108.367 108.367 110.527 -2.160 RESID 157 (T): HA 4.646 4.646 4.379 0.267 RESID 157 (T): C 174.042 174.042 173.022 1.020 RESID 157 (T): CA 58.745 58.745 59.409 -0.664 RESID 157 (T): H 7.568 7.568 7.263 0.305 RESID 158 (W): N 117.864 117.864 119.656 -1.792 RESID 158 (W): HA 5.024 5.024 4.930 0.094 RESID 158 (W): C 178.088 178.088 176.842 1.246 RESID 158 (W): CA 56.138 56.138 56.445 -0.307 RESID 158 (W): H 8.512 8.512 8.607 -0.095 RESID 159 (D): N 119.522 119.522 122.112 -2.590 RESID 159 (D): HA 4.196 4.196 4.460 -0.264 RESID 159 (D): C 177.430 177.430 178.074 -0.644 RESID 159 (D): CA 58.658 58.658 57.608 1.050 RESID 159 (D): H 7.972 7.972 7.811 0.161 RESID 160 (A): N 119.939 119.939 121.173 -1.234 RESID 160 (A): HA 4.173 4.173 4.183 -0.010 RESID 160 (A): C 177.293 177.293 177.925 -0.632 RESID 160 (A): CA 53.580 53.580 53.679 -0.099 RESID 160 (A): H 9.143 9.143 8.353 0.790 RESID 161 (Y): N 113.613 113.613 113.260 0.353 RESID 161 (Y): C 175.078 175.078 177.437 -2.359 RESID 161 (Y): H 8.071 8.071 8.031 0.040 RESID 162 (K): N 119.559 119.559 120.349 -0.790 RESID 162 (K): C 176.124 176.124 177.874 -1.750 RESID 162 (K): H 7.266 7.266 7.671 -0.405 RESID 163 (N): N 116.663 116.663 115.961 0.702 RESID 163 (N): HA 4.527 4.527 4.681 -0.154 RESID 163 (N): C 173.671 173.671 175.324 -1.653 RESID 163 (N): CA 54.041 54.041 53.506 0.535 RESID 163 (N): H 8.629 8.629 8.406 0.223 N HA C CA CB H RESID 3 (I): -3.413 ----- -2.424 ----- ----- 0.386 RESID 4 (F): 2.882 -0.128 -0.908 -1.703 ----- -0.744 RESID 5 (E): -1.367 -0.072 -0.775 -0.398 ----- -0.719 RESID 6 (M): -2.751 -0.560 -0.932 -0.605 ----- ----- RESID 7 (L): -2.218 0.028 -0.193 ----- ----- -0.217 RESID 8 (R): 0.531 -0.281 1.353 ----- ----- -0.013 RESID 9 (I): 2.251 -0.288 0.057 ----- ----- -0.350 RESID 10 (D): -0.129 ----- -0.436 1.278 ----- 0.028 RESID 11 (E): -0.806 -0.013 0.711 -0.725 ----- 0.543 RESID 12 (G): 0.651 ----- -1.848 ----- ----- ----- RESID 13 (L): -4.172 ----- 0.491 ----- ----- -0.442 RESID 14 (R): 1.358 0.008 -0.008 -0.796 ----- 0.045 RESID 15 (L): 1.622 ----- -2.324 ----- ----- 0.156 RESID 16 (K): -4.371 0.161 -0.649 -0.614 ----- -0.195 RESID 17 (I): -5.657 -0.156 -1.717 ----- ----- -0.702 RESID 18 (Y): 1.735 -0.002 -0.817 -0.006 ----- 0.302 RESID 19 (K): 1.668 0.010 -0.165 0.018 ----- -0.073 RESID 20 (D): 0.397 -0.183 -0.241 -0.463 ----- -0.329 RESID 21 (T): 0.803 -0.095 0.088 0.234 ----- -0.617 RESID 22 (E): 0.115 -0.115 -0.795 0.123 ----- ----- RESID 23 (G): 0.052 ----- -0.559 ----- ----- 0.016 RESID 24 (Y): 1.063 0.438 1.863 -1.739 ----- 0.109 RESID 25 (Y): -0.592 0.006 -0.966 -0.178 ----- -0.150 RESID 26 (T): 2.521 ----- -1.892 -0.426 ----- 0.333 RESID 27 (I): -0.200 0.121 -2.045 ----- ----- 0.331 RESID 28 (G): -0.775 ----- 0.526 ----- ----- -0.217 RESID 29 (I): 9.188 ----- 0.017 ----- ----- 1.618 RESID 30 (G): -4.805 ----- -1.177 0.554 ----- -0.241 RESID 31 (H): -4.564 -0.289 -1.321 1.892 ----- -0.140 RESID 32 (L): 3.342 ----- 0.823 ----- ----- -0.325 RESID 33 (L): -0.375 0.147 -0.927 ----- ----- 0.317 RESID 34 (T): 0.697 0.079 -0.666 -1.308 ----- -0.104 RESID 35 (K): 2.317 ----- -0.016 ----- ----- 0.304 RESID 36 (S): 1.772 ----- ----- ----- ----- 0.954 RESID 37 (P): ----- 0.307 0.234 -0.210 ----- ----- RESID 38 (S): 0.169 0.158 -0.900 -0.370 ----- 0.462 RESID 39 (L): 2.580 0.094 0.891 ----- ----- 0.168 RESID 40 (N): -0.730 ----- 0.847 ----- ----- 0.062 RESID 41 (A): 0.943 0.217 0.991 -0.213 ----- 0.161 RESID 42 (A): -0.324 -0.131 -0.629 0.331 ----- -0.263 RESID 43 (K): -1.025 ----- -1.204 ----- ----- 0.150 RESID 44 (S): -1.426 ----- 1.349 0.312 ----- -0.218 RESID 45 (E): -1.126 0.079 0.219 -0.486 ----- ----- RESID 46 (L): 0.378 ----- -0.995 ----- ----- -0.013 RESID 47 (D): 0.361 ----- 1.909 -0.152 ----- 0.227 RESID 48 (K): 0.860 -0.051 -0.060 0.239 ----- -0.136 RESID 49 (A): -0.884 -0.044 0.276 -0.179 ----- -0.041 RESID 50 (I): -1.100 0.027 0.047 ----- ----- 0.667 RESID 51 (G): -0.584 ----- -0.046 ----- ----- 0.001 RESID 52 (R): -1.058 0.044 -1.075 ----- ----- 0.024 RESID 53 (N): -5.042 ----- 0.437 ----- ----- -0.412 RESID 54 (T): 1.528 -0.199 2.614 2.856 ----- 0.313 RESID 55 (N): 1.732 ----- 0.123 ----- ----- 1.133 RESID 56 (G): -5.336 ----- -0.780 ----- ----- 0.875 RESID 57 (V): 1.740 -0.174 -0.004 0.976 ----- 0.049 RESID 58 (I): -4.462 -0.222 0.187 ----- ----- -0.534 RESID 59 (T): -3.396 -0.043 1.565 -0.342 ----- -0.367 RESID 60 (K): -0.220 -0.094 -0.250 0.399 ----- 0.328 RESID 61 (D): -1.147 -0.061 0.590 -0.335 ----- -0.291 RESID 62 (E): 1.277 -0.187 -0.045 ----- ----- -0.159 RESID 63 (A): -1.587 -0.070 1.033 -0.591 ----- 0.162 RESID 64 (E): 1.632 -0.004 -1.033 0.872 ----- 0.031 RESID 65 (K): 0.748 ----- 0.894 0.048 ----- -0.115 RESID 66 (L): -1.061 ----- -1.112 ----- ----- -0.402 RESID 67 (F): -1.408 1.001 -0.291 -1.088 ----- -0.407 RESID 68 (N): 0.293 ----- 1.225 ----- ----- -0.090 RESID 69 (Q): -0.715 ----- 0.541 ----- ----- -0.291 RESID 70 (D): 2.181 ----- 0.965 ----- ----- 0.405 RESID 71 (V): 4.910 0.157 -0.378 1.675 ----- 0.690 RESID 72 (D): -1.140 0.116 0.453 0.333 ----- -0.526 RESID 73 (A): -1.873 0.002 0.833 0.094 ----- 0.103 RESID 74 (A): 1.187 0.194 0.180 -0.178 ----- 0.178 RESID 75 (V): ----- ----- ----- ----- ----- 0.306 RESID 76 (R): -2.161 -0.088 0.178 ----- ----- -0.210 RESID 77 (G): -1.174 ----- 0.089 -0.738 ----- -0.101 RESID 78 (I): -0.283 ----- -1.103 ----- ----- -0.239 RESID 79 (L): -2.628 -0.190 0.693 ----- ----- -0.130 RESID 80 (R): 0.127 0.014 -0.673 ----- ----- 0.064 RESID 81 (N): 2.075 ----- -0.638 ----- ----- -0.009 RESID 82 (A): -1.706 -0.091 0.375 0.287 ----- -0.124 RESID 83 (K): -3.226 0.051 -0.735 -1.213 ----- -0.154 RESID 84 (L): -3.925 ----- 0.079 ----- ----- -0.938 RESID 85 (K): 0.454 ----- ----- ----- ----- 0.064 RESID 86 (P): ----- ----- 0.755 ----- ----- ----- RESID 87 (V): -3.104 -0.018 0.298 -0.772 ----- -0.391 RESID 88 (Y): 1.366 -0.230 -0.487 0.877 ----- -0.236 RESID 89 (D): -0.394 -0.044 -0.632 ----- ----- 0.165 RESID 90 (S): -0.840 0.078 -0.640 0.072 ----- -0.282 RESID 91 (L): -0.285 -0.080 -0.439 ----- ----- 0.097 RESID 92 (D): -6.316 0.148 -1.183 -1.786 ----- -1.036 RESID 93 (A): -2.323 -0.244 0.146 ----- ----- 0.150 RESID 94 (V): 0.586 ----- -0.545 0.168 ----- 0.239 RESID 95 (R): 0.392 -0.072 -0.302 ----- ----- -0.336 RESID 96 (R): -1.538 ----- -0.470 ----- ----- 0.238 RESID 97 (A): -1.338 0.059 -0.275 0.350 ----- -0.410 RESID 98 (A): -2.070 ----- -1.606 0.844 ----- 0.012 RESID 99 (A): -1.919 -0.618 ----- 0.467 ----- 0.147 RESID 100 (I): -1.066 -0.254 -0.260 ----- ----- -0.158 RESID 101 (N): -0.538 -0.341 -0.238 1.450 ----- 0.500 RESID 102 (M): -3.118 -0.422 ----- 4.641 ----- -0.184 RESID 103 (V): -3.707 ----- 0.501 1.731 ----- 0.154 RESID 104 (F): 2.383 ----- 1.965 ----- ----- 0.680 RESID 105 (Q): 0.691 ----- 0.319 ----- ----- 0.338 RESID 106 (M): -2.419 -0.169 0.527 -0.421 ----- 1.584 RESID 107 (G): -4.973 ----- -0.183 1.540 ----- -0.398 RESID 108 (E): -0.117 ----- 0.691 ----- ----- -0.033 RESID 109 (T): -2.726 0.099 1.287 -2.298 ----- 0.228 RESID 110 (G): 6.501 ----- -0.183 ----- ----- 0.433 RESID 111 (V): -2.764 -0.061 1.001 0.911 ----- -0.250 RESID 112 (A): 1.292 0.184 0.702 0.093 ----- 0.004 RESID 113 (G): -0.967 ----- -0.006 0.178 ----- 0.131 RESID 114 (F): 0.295 -0.040 -0.672 -0.602 ----- -0.237 RESID 115 (T): -2.197 ----- -0.217 -0.581 ----- -0.175 RESID 116 (N): -0.095 ----- ----- ----- ----- 0.186 RESID 117 (S): ----- ----- 0.372 ----- ----- ----- RESID 118 (L): -0.901 0.396 -0.064 ----- ----- -0.094 RESID 119 (R): -0.874 0.091 0.152 -0.748 ----- 0.430 RESID 120 (M): -2.236 -0.216 -0.236 1.659 ----- -0.474 RESID 121 (L): -1.993 -0.103 0.085 ----- ----- 0.093 RESID 122 (Q): 0.902 -0.085 -0.783 1.159 ----- 0.532 RESID 123 (Q): -1.992 -0.135 -0.622 -0.377 ----- -0.164 RESID 124 (K): 0.225 ----- -0.241 ----- ----- -0.090 RESID 125 (R): 0.874 0.057 0.834 -0.354 ----- -0.160 RESID 126 (W): -4.308 ----- 1.183 ----- ----- -0.554 RESID 127 (D): -1.240 0.006 0.328 -0.302 ----- -0.319 RESID 128 (E): 0.170 -0.075 1.730 0.466 ----- -0.053 RESID 129 (A): 0.259 0.009 -1.022 ----- ----- 0.085 RESID 130 (A): -1.719 ----- 0.124 0.517 ----- 0.192 RESID 131 (V): -0.872 0.139 0.083 -0.465 ----- -0.296 RESID 132 (N): 0.423 -0.170 0.396 1.115 ----- ----- RESID 133 (L): 0.123 ----- 0.812 ----- ----- 0.385 RESID 134 (A): 2.822 ----- -0.588 ----- ----- 0.300 RESID 135 (K): -2.424 0.095 0.162 0.028 ----- -0.183 RESID 136 (S): 0.124 -0.171 -1.470 1.643 ----- -0.284 RESID 137 (R): -1.552 0.124 0.832 -1.100 ----- -0.316 RESID 138 (W): 0.104 -0.224 -1.688 2.302 ----- 0.316 RESID 139 (Y): -0.116 -1.038 -1.028 -0.914 ----- 0.284 RESID 140 (N): -4.859 ----- -0.149 ----- ----- ----- RESID 141 (Q): -0.202 ----- -0.056 ----- ----- -0.040 RESID 142 (T): 0.716 ----- ----- ----- ----- -0.686 RESID 143 (P): ----- 0.413 0.589 ----- ----- ----- RESID 144 (N): -2.030 ----- -0.110 -0.124 ----- -0.344 RESID 145 (R): 1.631 -0.250 -1.373 -1.980 ----- -0.141 RESID 146 (A): -3.121 -0.420 0.493 -0.028 ----- -0.036 RESID 147 (K): -2.465 ----- 1.113 0.708 ----- 0.006 RESID 148 (R): 0.449 -0.176 1.223 1.061 ----- -0.139 RESID 149 (V): 4.676 -0.384 0.237 1.659 ----- 1.044 RESID 150 (I): 0.079 -0.036 0.382 ----- ----- 0.415 RESID 151 (T): 1.130 ----- -0.149 -0.158 ----- -0.154 RESID 152 (T): 2.008 -0.079 0.020 0.760 ----- 0.202 RESID 153 (F): -0.739 ----- 0.462 ----- ----- 0.157 RESID 154 (R): -1.701 ----- -0.089 -0.132 ----- 0.294 RESID 155 (T): -3.807 -0.068 0.934 0.100 ----- 0.306 RESID 156 (G): -0.624 ----- -1.279 ----- ----- 0.477 RESID 157 (T): -2.160 0.267 1.020 -0.664 ----- 0.305 RESID 158 (W): -1.792 0.094 1.246 -0.307 ----- -0.095 RESID 159 (D): -2.590 -0.264 -0.644 1.050 ----- 0.161 RESID 160 (A): -1.234 -0.010 -0.632 -0.099 ----- 0.790 RESID 161 (Y): 0.353 ----- -2.359 ----- ----- 0.040 RESID 162 (K): -0.790 ----- -1.750 ----- ----- -0.405 RESID 163 (N): 0.702 -0.154 -1.653 0.535 ----- 0.223 DATA CS_STAT_INFO N RMS: 2.343 ppm Count: 157 Average Difference: 0.591 +/- 2.275 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 108 Average Difference: 0.027 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.923 ppm Count: 154 Average Difference: 0.087 +/- 0.922 ppm DATA CS_STAT_INFO CA RMS: 1.053 ppm Count: 93 Average Difference: -0.126 +/- 1.051 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 152 Average Difference: -0.017 +/- 0.411 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (N): N 115.717 115.717 119.797 -4.080 RESID 2 (N): HA 4.511 4.511 4.584 -0.073 RESID 2 (N): CA 52.425 52.425 52.062 0.363 RESID 2 (N): H 6.884 6.884 7.741 -0.857 RESID 3 (I): N 116.556 116.556 119.979 -3.423 RESID 3 (I): C 174.025 174.025 176.461 -2.436 RESID 3 (I): H 8.891 8.891 8.509 0.382 RESID 4 (F): N 121.687 121.687 118.825 2.862 RESID 4 (F): HA 4.078 4.078 4.203 -0.125 RESID 4 (F): C 177.177 177.177 178.084 -0.907 RESID 4 (F): CA 60.599 60.599 62.309 -1.710 RESID 4 (F): H 7.295 7.295 8.045 -0.750 RESID 5 (E): N 118.203 118.203 119.568 -1.365 RESID 5 (E): HA 3.841 3.841 3.913 -0.072 RESID 5 (E): C 178.279 178.279 179.053 -0.774 RESID 5 (E): CA 58.776 58.776 59.176 -0.400 RESID 5 (E): H 7.886 7.886 8.604 -0.718 RESID 6 (M): N 118.175 118.175 120.938 -2.763 RESID 6 (M): HA 3.243 3.243 3.800 -0.557 RESID 6 (M): C 177.116 177.116 178.049 -0.933 RESID 6 (M): CA 58.652 58.652 59.257 -0.605 RESID 7 (L): N 116.108 116.108 118.373 -2.265 RESID 7 (L): HA 3.954 3.954 3.934 0.020 RESID 7 (L): C 178.529 178.529 178.707 -0.178 RESID 7 (L): H 8.029 8.029 8.253 -0.224 RESID 8 (R): N 120.650 120.650 120.113 0.537 RESID 8 (R): HA 3.563 3.563 3.838 -0.275 RESID 8 (R): C 180.117 180.117 178.760 1.357 RESID 8 (R): H 8.121 8.121 8.133 -0.012 RESID 9 (I): N 120.885 120.885 118.534 2.351 RESID 9 (I): HA 3.487 3.487 3.779 -0.292 RESID 9 (I): C 177.395 177.395 177.298 0.097 RESID 9 (I): H 7.619 7.619 7.965 -0.346 RESID 10 (D): N 117.684 117.684 117.775 -0.091 RESID 10 (D): C 177.857 177.857 178.325 -0.468 RESID 10 (D): CA 58.262 58.262 56.907 1.355 RESID 10 (D): H 8.012 8.012 7.983 0.029 RESID 11 (E): N 115.103 115.103 116.008 -0.905 RESID 11 (E): HA 4.548 4.548 4.545 0.003 RESID 11 (E): C 178.204 178.204 177.485 0.719 RESID 11 (E): CA 55.407 55.407 56.089 -0.681 RESID 11 (E): H 8.837 8.837 8.292 0.545 RESID 12 (G): N 109.255 109.255 108.608 0.647 RESID 12 (G): C 170.041 170.041 171.889 -1.848 RESID 13 (L): N 117.280 117.280 121.457 -4.177 RESID 13 (L): C 175.609 175.609 175.115 0.494 RESID 13 (L): H 7.770 7.770 8.209 -0.439 RESID 14 (R): N 126.444 126.444 125.081 1.363 RESID 14 (R): HA 4.665 4.665 4.655 0.010 RESID 14 (R): C 175.900 175.900 175.903 -0.003 RESID 14 (R): CA 54.091 54.091 54.879 -0.788 RESID 14 (R): H 8.272 8.272 8.227 0.045 RESID 15 (L): N 122.951 122.951 121.326 1.625 RESID 15 (L): C 173.723 173.723 176.046 -2.323 RESID 15 (L): H 8.806 8.806 8.650 0.156 RESID 16 (K): N 114.983 114.983 119.353 -4.370 RESID 16 (K): HA 5.421 5.421 5.260 0.161 RESID 16 (K): C 176.104 176.104 176.753 -0.649 RESID 16 (K): CA 53.588 53.588 54.202 -0.614 RESID 16 (K): H 7.124 7.124 7.318 -0.194 RESID 17 (I): N 120.664 120.664 126.323 -5.659 RESID 17 (I): HA 4.133 4.133 4.292 -0.159 RESID 17 (I): C 174.773 174.773 176.491 -1.718 RESID 17 (I): H 7.556 7.556 8.258 -0.702 RESID 18 (Y): N 127.713 127.713 125.978 1.735 RESID 18 (Y): HA 5.114 5.114 5.117 -0.003 RESID 18 (Y): C 172.709 172.709 173.528 -0.819 RESID 18 (Y): CA 55.288 55.288 55.295 -0.007 RESID 18 (Y): H 9.391 9.391 9.092 0.299 RESID 19 (K): N 122.584 122.584 120.910 1.674 RESID 19 (K): HA 4.563 4.563 4.554 0.009 RESID 19 (K): C 176.060 176.060 176.225 -0.165 RESID 19 (K): CA 55.025 55.025 55.008 0.017 RESID 19 (K): H 8.342 8.342 8.415 -0.073 RESID 20 (D): N 124.864 124.864 124.481 0.383 RESID 20 (D): HA 4.571 4.571 4.751 -0.180 RESID 20 (D): C 178.088 178.088 178.322 -0.234 RESID 20 (D): CA 52.720 52.720 53.173 -0.453 RESID 20 (D): H 8.509 8.509 8.840 -0.331 RESID 21 (T): N 110.253 110.253 109.400 0.853 RESID 21 (T): HA 3.978 3.978 4.069 -0.091 RESID 21 (T): C 175.847 175.847 175.756 0.091 RESID 21 (T): CA 65.115 65.115 64.890 0.225 RESID 21 (T): H 7.975 7.975 8.585 -0.610 RESID 22 (E): N 120.058 120.058 119.964 0.094 RESID 22 (E): HA 4.160 4.160 4.274 -0.114 RESID 22 (E): C 175.511 175.511 176.365 -0.854 RESID 22 (E): CA 55.972 55.972 55.873 0.099 RESID 23 (G): N 106.801 106.801 106.732 0.069 RESID 23 (G): C 173.498 173.498 174.027 -0.529 RESID 23 (G): H 7.831 7.831 7.839 -0.008 RESID 24 (Y): N 120.577 120.577 119.574 1.003 RESID 24 (Y): HA 4.949 4.949 4.508 0.441 RESID 24 (Y): C 177.646 177.646 175.808 1.838 RESID 24 (Y): CA 54.705 54.705 56.461 -1.756 RESID 24 (Y): H 8.190 8.190 8.084 0.106 RESID 25 (Y): N 122.599 122.599 123.192 -0.593 RESID 25 (Y): HA 4.893 4.893 4.891 0.002 RESID 25 (Y): C 175.225 175.225 176.200 -0.975 RESID 25 (Y): CA 59.831 59.831 60.014 -0.183 RESID 25 (Y): H 8.730 8.730 8.881 -0.151 RESID 26 (T): N 120.566 120.566 118.046 2.520 RESID 26 (T): C 170.704 170.704 172.607 -1.903 RESID 26 (T): CA 60.848 60.848 61.282 -0.434 RESID 26 (T): H 9.394 9.394 9.067 0.327 RESID 27 (I): N 120.480 120.480 120.684 -0.204 RESID 27 (I): HA 4.635 4.635 4.518 0.117 RESID 27 (I): C 172.588 172.588 174.637 -2.049 RESID 27 (I): H 8.842 8.842 8.530 0.312 RESID 28 (G): N 112.034 112.034 112.807 -0.773 RESID 28 (G): C 174.725 174.725 174.197 0.528 RESID 28 (G): H 8.585 8.585 8.801 -0.216 RESID 29 (I): N 134.307 134.307 125.113 9.194 RESID 29 (I): C 176.641 176.641 176.622 0.019 RESID 29 (I): H 10.269 10.269 8.648 1.621 RESID 30 (G): N 107.697 107.697 112.456 -4.759 RESID 30 (G): C 173.103 173.103 174.263 -1.160 RESID 30 (G): CA 46.647 46.647 46.105 0.542 RESID 30 (G): H 8.159 8.159 8.400 -0.241 RESID 31 (H): N 115.580 115.580 120.114 -4.534 RESID 31 (H): HA 4.344 4.344 4.638 -0.294 RESID 31 (H): C 173.242 173.242 174.587 -1.345 RESID 31 (H): CA 56.657 56.657 54.875 1.782 RESID 31 (H): H 8.274 8.274 8.431 -0.157 RESID 32 (L): N 131.965 131.965 128.657 3.308 RESID 32 (L): C 176.441 176.441 175.655 0.786 RESID 32 (L): H 7.916 7.916 8.262 -0.346 RESID 33 (L): N 125.891 125.891 126.358 -0.467 RESID 33 (L): HA 4.497 4.497 4.361 0.136 RESID 33 (L): C 176.188 176.188 177.124 -0.936 RESID 33 (L): H 9.078 9.078 8.780 0.298 RESID 34 (T): N 109.694 109.694 109.027 0.667 RESID 34 (T): HA 4.465 4.465 4.387 0.078 RESID 34 (T): C 171.627 171.627 172.298 -0.671 RESID 34 (T): CA 60.050 60.050 61.361 -1.311 RESID 34 (T): H 7.266 7.266 7.378 -0.112 RESID 35 (K): N 124.851 124.851 122.555 2.296 RESID 35 (K): C 176.730 176.730 176.753 -0.023 RESID 35 (K): H 8.583 8.583 8.278 0.305 RESID 36 (S): N 119.457 119.457 117.698 1.759 RESID 36 (S): H 8.748 8.748 7.809 0.939 RESID 37 (P): HA 4.885 4.885 4.580 0.305 RESID 37 (P): C 177.051 177.051 176.811 0.240 RESID 37 (P): CA 63.229 63.229 63.436 -0.207 RESID 38 (S): N 116.302 116.302 116.113 0.189 RESID 38 (S): HA 4.730 4.730 4.571 0.159 RESID 38 (S): C 174.400 174.400 175.308 -0.908 RESID 38 (S): CA 56.315 56.315 56.685 -0.370 RESID 38 (S): H 8.230 8.230 7.758 0.472 RESID 39 (L): N 133.066 133.066 130.485 2.581 RESID 39 (L): HA 3.444 3.444 3.351 0.093 RESID 39 (L): C 178.462 178.462 177.570 0.892 RESID 39 (L): H 8.961 8.961 8.792 0.169 RESID 40 (N): N 116.781 116.781 117.514 -0.733 RESID 40 (N): C 178.279 178.279 177.434 0.845 RESID 40 (N): H 8.282 8.282 8.220 0.062 RESID 41 (A): N 123.917 123.917 122.975 0.942 RESID 41 (A): HA 4.213 4.213 3.996 0.217 RESID 41 (A): C 179.882 179.882 178.893 0.989 RESID 41 (A): CA 54.713 54.713 54.928 -0.215 RESID 41 (A): H 7.746 7.746 7.591 0.155 RESID 42 (A): N 120.972 120.972 121.297 -0.325 RESID 42 (A): HA 3.741 3.741 3.874 -0.133 RESID 42 (A): C 178.822 178.822 179.453 -0.631 RESID 42 (A): CA 55.433 55.433 55.104 0.329 RESID 42 (A): H 7.593 7.593 7.857 -0.264 RESID 43 (K): N 117.113 117.113 118.137 -1.024 RESID 43 (K): C 177.715 177.715 178.920 -1.205 RESID 43 (K): H 8.400 8.400 8.251 0.149 RESID 44 (S): N 113.825 113.825 115.251 -1.426 RESID 44 (S): C 177.955 177.955 176.607 1.348 RESID 44 (S): CA 61.708 61.708 61.395 0.313 RESID 44 (S): H 7.927 7.927 8.146 -0.219 RESID 45 (E): N 120.104 120.104 121.230 -1.126 RESID 45 (E): HA 4.121 4.121 4.042 0.079 RESID 45 (E): C 179.367 179.367 179.150 0.217 RESID 45 (E): CA 58.516 58.516 58.998 -0.482 RESID 46 (L): N 122.714 122.714 122.366 0.348 RESID 46 (L): C 177.304 177.304 178.308 -1.004 RESID 46 (L): H 8.304 8.304 8.317 -0.013 RESID 47 (D): N 120.220 120.220 119.880 0.340 RESID 47 (D): C 181.023 181.023 179.127 1.896 RESID 47 (D): CA 57.266 57.266 57.418 -0.152 RESID 47 (D): H 8.651 8.651 8.425 0.226 RESID 48 (K): N 120.884 120.884 120.006 0.878 RESID 48 (K): HA 4.010 4.010 4.063 -0.053 RESID 48 (K): C 178.238 178.238 178.306 -0.068 RESID 48 (K): CA 59.110 59.110 58.870 0.240 RESID 48 (K): H 7.794 7.794 7.931 -0.137 RESID 49 (A): N 121.076 121.076 121.931 -0.855 RESID 49 (A): HA 4.166 4.166 4.221 -0.055 RESID 49 (A): C 179.471 179.471 179.199 0.272 RESID 49 (A): CA 54.367 54.367 54.555 -0.188 RESID 49 (A): H 7.926 7.926 7.967 -0.041 RESID 50 (I): N 114.845 114.845 115.948 -1.103 RESID 50 (I): HA 4.077 4.077 4.049 0.028 RESID 50 (I): C 177.256 177.256 177.208 0.048 RESID 50 (I): H 8.379 8.379 7.713 0.666 RESID 51 (G): N 109.206 109.206 109.790 -0.584 RESID 51 (G): C 173.731 173.731 173.777 -0.046 RESID 51 (G): H 8.380 8.380 8.380 0.000 RESID 52 (R): N 115.489 115.489 116.551 -1.062 RESID 52 (R): HA 4.566 4.566 4.522 0.044 RESID 52 (R): C 172.318 172.318 173.393 -1.075 RESID 52 (R): H 7.656 7.656 7.632 0.024 RESID 53 (N): N 115.422 115.422 120.469 -5.047 RESID 53 (N): C 175.434 175.434 174.995 0.439 RESID 53 (N): H 8.275 8.275 8.686 -0.411 RESID 54 (T): N 119.611 119.611 118.032 1.579 RESID 54 (T): HA 4.303 4.303 4.497 -0.194 RESID 54 (T): C 177.316 177.316 174.678 2.638 RESID 54 (T): CA 63.742 63.742 60.889 2.853 RESID 54 (T): H 9.079 9.079 8.770 0.309 RESID 55 (N): N 120.102 120.102 118.446 1.656 RESID 55 (N): C 175.771 175.771 175.670 0.101 RESID 55 (N): H 9.477 9.477 8.342 1.135 RESID 56 (G): N 102.932 102.932 108.256 -5.324 RESID 56 (G): C 172.123 172.123 172.908 -0.785 RESID 56 (G): H 8.688 8.688 7.800 0.888 RESID 57 (V): N 120.312 120.312 118.574 1.738 RESID 57 (V): HA 5.120 5.120 5.292 -0.172 RESID 57 (V): C 174.887 174.887 174.887 0.000 RESID 57 (V): CA 60.665 60.665 59.692 0.973 RESID 57 (V): H 7.473 7.473 7.423 0.050 RESID 58 (I): N 116.909 116.909 121.363 -4.454 RESID 58 (I): HA 4.875 4.875 5.093 -0.218 RESID 58 (I): C 175.410 175.410 175.215 0.195 RESID 58 (I): H 8.545 8.545 9.075 -0.530 RESID 59 (T): N 109.210 109.210 112.609 -3.399 RESID 59 (T): HA 4.619 4.619 4.661 -0.042 RESID 59 (T): C 176.379 176.379 174.813 1.566 RESID 59 (T): CA 59.842 59.842 60.184 -0.342 RESID 59 (T): H 8.694 8.694 9.056 -0.362 RESID 60 (K): N 121.466 121.466 121.688 -0.222 RESID 60 (K): HA 3.865 3.865 3.957 -0.092 RESID 60 (K): C 178.086 178.086 178.333 -0.247 RESID 60 (K): CA 60.857 60.857 60.460 0.397 RESID 60 (K): H 9.147 9.147 8.818 0.329 RESID 61 (D): N 117.243 117.243 118.398 -1.155 RESID 61 (D): HA 4.350 4.350 4.409 -0.059 RESID 61 (D): C 179.628 179.628 179.024 0.604 RESID 61 (D): CA 57.194 57.194 57.525 -0.331 RESID 61 (D): H 8.252 8.252 8.536 -0.284 RESID 62 (E): N 121.473 121.473 120.193 1.280 RESID 62 (E): HA 3.883 3.883 4.067 -0.184 RESID 62 (E): C 178.781 178.781 178.824 -0.043 RESID 62 (E): H 7.713 7.713 7.892 -0.179 RESID 63 (A): N 121.213 121.213 122.794 -1.581 RESID 63 (A): HA 3.894 3.894 3.953 -0.059 RESID 63 (A): C 180.801 180.801 179.763 1.038 RESID 63 (A): CA 55.104 55.104 55.688 -0.584 RESID 63 (A): H 8.564 8.564 8.397 0.167 RESID 64 (E): N 119.853 119.853 118.217 1.636 RESID 64 (E): HA 4.185 4.185 4.188 -0.003 RESID 64 (E): C 177.889 177.889 178.923 -1.034 RESID 64 (E): CA 60.292 60.292 59.418 0.874 RESID 64 (E): H 8.423 8.423 8.389 0.034 RESID 65 (K): N 122.118 122.118 121.369 0.749 RESID 65 (K): C 179.896 179.896 179.007 0.889 RESID 65 (K): CA 59.688 59.688 59.642 0.047 RESID 65 (K): H 7.893 7.893 8.007 -0.114 RESID 66 (L): N 118.262 118.262 119.321 -1.059 RESID 66 (L): C 177.988 177.988 179.104 -1.116 RESID 66 (L): H 7.705 7.705 8.100 -0.395 RESID 67 (F): N 118.838 118.838 120.242 -1.404 RESID 67 (F): HA 5.268 5.268 4.277 0.991 RESID 67 (F): C 177.256 177.256 177.537 -0.281 RESID 67 (F): CA 59.689 59.689 60.812 -1.123 RESID 67 (F): H 8.060 8.060 8.462 -0.402 RESID 68 (N): N 117.691 117.691 117.405 0.286 RESID 68 (N): C 178.790 178.790 177.573 1.217 RESID 68 (N): H 8.473 8.473 8.569 -0.096 RESID 69 (Q): N 118.450 118.450 119.187 -0.737 RESID 69 (Q): C 178.971 178.971 178.450 0.521 RESID 69 (Q): H 7.788 7.788 8.090 -0.302 RESID 70 (D): N 123.108 123.108 120.947 2.161 RESID 70 (D): C 179.925 179.925 178.975 0.950 RESID 70 (D): H 8.857 8.857 8.470 0.387 RESID 71 (V): N 125.622 125.622 120.693 4.929 RESID 71 (V): HA 3.591 3.591 3.433 0.158 RESID 71 (V): C 177.173 177.173 177.547 -0.374 RESID 71 (V): CA 68.390 68.390 66.742 1.648 RESID 71 (V): H 9.017 9.017 8.332 0.685 RESID 72 (D): N 118.829 118.829 119.979 -1.150 RESID 72 (D): HA 4.353 4.353 4.242 0.111 RESID 72 (D): C 178.629 178.629 178.183 0.446 RESID 72 (D): CA 57.625 57.625 57.297 0.327 RESID 72 (D): H 7.605 7.605 8.138 -0.533 RESID 73 (A): N 119.829 119.829 121.707 -1.878 RESID 73 (A): HA 4.028 4.028 4.029 -0.001 RESID 73 (A): C 180.382 180.382 179.553 0.829 RESID 73 (A): CA 55.139 55.139 55.048 0.091 RESID 73 (A): H 8.344 8.344 8.248 0.096 RESID 74 (A): N 123.039 123.039 121.832 1.207 RESID 74 (A): HA 4.167 4.167 3.970 0.197 RESID 74 (A): C 179.701 179.701 179.520 0.181 RESID 74 (A): CA 54.671 54.671 54.872 -0.201 RESID 74 (A): H 7.877 7.877 7.704 0.173 RESID 75 (V): H 8.180 8.180 7.877 0.303 RESID 76 (R): N 117.752 117.752 119.921 -2.169 RESID 76 (R): HA 3.815 3.815 3.904 -0.089 RESID 76 (R): C 178.843 178.843 178.668 0.175 RESID 76 (R): H 8.416 8.416 8.629 -0.213 RESID 77 (G): N 105.782 105.782 106.952 -1.170 RESID 77 (G): C 176.137 176.137 176.045 0.092 RESID 77 (G): CA 46.057 46.057 46.798 -0.741 RESID 77 (G): H 8.010 8.010 8.112 -0.102 RESID 78 (I): N 121.765 121.765 122.048 -0.283 RESID 78 (I): C 177.166 177.166 178.269 -1.103 RESID 78 (I): H 7.502 7.502 7.741 -0.239 RESID 79 (L): N 115.166 115.166 117.791 -2.625 RESID 79 (L): HA 3.827 3.827 4.017 -0.190 RESID 79 (L): C 178.804 178.804 178.111 0.693 RESID 79 (L): H 7.903 7.903 8.033 -0.130 RESID 80 (R): N 114.734 114.734 114.605 0.129 RESID 80 (R): HA 4.327 4.327 4.313 0.014 RESID 80 (R): C 175.118 175.118 175.791 -0.673 RESID 80 (R): H 7.707 7.707 7.643 0.064 RESID 81 (N): N 120.809 120.809 118.734 2.075 RESID 81 (N): C 174.581 174.581 175.217 -0.636 RESID 81 (N): H 7.498 7.498 7.506 -0.008 RESID 82 (A): N 127.902 127.902 129.606 -1.704 RESID 82 (A): HA 4.079 4.079 4.168 -0.089 RESID 82 (A): C 178.943 178.943 178.567 0.376 RESID 82 (A): CA 54.847 54.847 54.558 0.289 RESID 82 (A): H 8.849 8.849 8.971 -0.122 RESID 83 (K): N 114.166 114.166 117.389 -3.223 RESID 83 (K): HA 4.289 4.289 4.236 0.053 RESID 83 (K): C 177.907 177.907 178.639 -0.732 RESID 83 (K): CA 57.340 57.340 58.551 -1.211 RESID 83 (K): H 8.060 8.060 8.212 -0.152 RESID 84 (L): N 116.412 116.412 120.331 -3.919 RESID 84 (L): C 178.335 178.335 178.256 0.079 RESID 84 (L): H 7.531 7.531 8.466 -0.935 RESID 85 (K): N 121.080 121.080 120.627 0.453 RESID 85 (K): H 8.462 8.462 8.397 0.065 RESID 86 (P): C 179.959 179.959 179.204 0.755 RESID 87 (V): N 115.566 115.566 118.684 -3.118 RESID 87 (V): HA 3.744 3.744 3.762 -0.018 RESID 87 (V): C 178.545 178.545 178.264 0.281 RESID 87 (V): CA 65.504 65.504 66.286 -0.782 RESID 87 (V): H 6.893 6.893 7.283 -0.390 RESID 88 (Y): N 122.544 122.544 121.219 1.325 RESID 88 (Y): HA 3.899 3.899 4.130 -0.231 RESID 88 (Y): C 177.722 177.722 178.198 -0.476 RESID 88 (Y): CA 62.861 62.861 61.990 0.871 RESID 88 (Y): H 8.457 8.457 8.697 -0.240 RESID 89 (D): N 117.217 117.217 117.630 -0.413 RESID 89 (D): HA 4.321 4.321 4.366 -0.045 RESID 89 (D): C 177.849 177.849 178.469 -0.620 RESID 89 (D): H 9.103 9.103 8.934 0.169 RESID 90 (S): N 113.279 113.279 114.107 -0.828 RESID 90 (S): HA 4.424 4.424 4.343 0.081 RESID 90 (S): C 174.362 174.362 175.010 -0.648 RESID 90 (S): CA 59.655 59.655 59.576 0.079 RESID 90 (S): H 7.365 7.365 7.646 -0.281 RESID 91 (L): N 123.395 123.395 123.708 -0.313 RESID 91 (L): HA 4.424 4.424 4.510 -0.086 RESID 91 (L): C 176.268 176.268 176.759 -0.491 RESID 91 (L): H 7.458 7.458 7.359 0.099 RESID 92 (D): N 115.456 115.456 121.968 -6.512 RESID 92 (D): HA 4.623 4.623 4.478 0.145 RESID 92 (D): C 175.560 175.560 176.737 -1.177 RESID 92 (D): CA 52.176 52.176 53.978 -1.802 RESID 92 (D): H 7.401 7.401 8.452 -1.051 RESID 93 (A): N 119.761 119.761 122.087 -2.326 RESID 93 (A): HA 3.797 3.797 4.043 -0.246 RESID 93 (A): C 179.896 179.896 179.752 0.144 RESID 93 (A): H 8.687 8.687 8.538 0.149 RESID 94 (V): N 118.785 118.785 118.202 0.583 RESID 94 (V): C 177.307 177.307 177.856 -0.549 RESID 94 (V): CA 65.945 65.945 65.778 0.167 RESID 94 (V): H 7.822 7.822 7.585 0.237 RESID 95 (R): N 119.046 119.046 118.656 0.390 RESID 95 (R): HA 3.579 3.579 3.660 -0.081 RESID 95 (R): C 178.424 178.424 178.735 -0.311 RESID 95 (R): H 7.766 7.766 8.105 -0.339 RESID 96 (R): N 118.034 118.034 119.579 -1.545 RESID 96 (R): C 177.930 177.930 178.404 -0.474 RESID 96 (R): H 8.629 8.629 8.394 0.235 RESID 97 (A): N 119.949 119.949 121.324 -1.375 RESID 97 (A): HA 4.068 4.068 4.015 0.053 RESID 97 (A): C 178.702 178.702 178.955 -0.253 RESID 97 (A): CA 55.368 55.368 55.078 0.290 RESID 97 (A): H 7.028 7.028 7.447 -0.419 RESID 98 (A): N 118.852 118.852 121.091 -2.239 RESID 98 (A): C 177.525 177.525 179.106 -1.581 RESID 98 (A): CA 55.322 55.322 54.499 0.823 RESID 98 (A): H 7.200 7.200 7.217 -0.017 RESID 99 (A): N 119.728 119.728 121.624 -1.896 RESID 99 (A): HA 3.534 3.534 4.147 -0.613 RESID 99 (A): CA 55.596 55.596 55.127 0.469 RESID 99 (A): H 7.795 7.795 7.645 0.150 RESID 100 (I): N 116.243 116.243 117.782 -1.539 RESID 100 (I): HA 3.451 3.451 3.684 -0.233 RESID 100 (I): C 176.994 176.994 178.298 -1.304 RESID 100 (I): H 8.093 8.093 8.259 -0.166 RESID 101 (N): N 116.433 116.433 117.951 -1.518 RESID 101 (N): HA 4.258 4.258 4.501 -0.243 RESID 101 (N): C 177.449 177.449 177.607 -0.158 RESID 101 (N): CA 56.826 56.826 55.651 1.175 RESID 101 (N): H 8.097 8.097 7.926 0.171 RESID 102 (M): N 113.936 113.936 116.412 -2.476 RESID 102 (M): HA 3.657 3.657 4.100 -0.443 RESID 102 (M): CA 61.050 61.050 56.908 4.141 RESID 102 (M): H 7.719 7.719 7.834 -0.115 RESID 103 (V): N 105.507 105.507 109.271 -3.764 RESID 103 (V): C 175.510 175.510 175.090 0.420 RESID 103 (V): CA 61.665 61.665 60.327 1.339 RESID 103 (V): H 7.320 7.320 7.139 0.181 RESID 104 (F): N 126.466 126.466 123.488 2.978 RESID 104 (F): C 176.939 176.939 175.034 1.905 RESID 104 (F): H 7.877 7.877 7.618 0.259 RESID 105 (Q): N 119.920 119.920 125.217 -5.297 RESID 105 (Q): C 174.943 174.943 174.109 0.834 RESID 105 (Q): H 8.540 8.540 8.436 0.104 RESID 106 (M): N 117.242 117.242 119.082 -1.840 RESID 106 (M): HA 4.146 4.146 4.491 -0.345 RESID 106 (M): C 177.126 177.126 175.490 1.636 RESID 106 (M): CA 54.786 54.786 54.395 0.391 RESID 106 (M): H 8.869 8.869 7.798 1.071 RESID 107 (G): N 107.963 107.963 113.112 -5.149 RESID 107 (G): C 174.858 174.858 174.936 -0.078 RESID 107 (G): CA 46.098 46.098 44.293 1.805 RESID 107 (G): H 7.819 7.819 8.255 -0.436 RESID 108 (E): N 122.988 122.988 120.397 2.591 RESID 108 (E): C 179.500 179.500 178.861 0.639 RESID 108 (E): H 8.778 8.778 8.819 -0.041 RESID 109 (T): N 112.024 112.024 114.724 -2.700 RESID 109 (T): HA 4.193 4.193 4.127 0.066 RESID 109 (T): C 178.149 178.149 176.830 1.319 RESID 109 (T): CA 65.018 65.018 67.406 -2.389 RESID 109 (T): H 8.617 8.617 8.380 0.237 RESID 110 (G): N 116.155 116.155 109.993 6.162 RESID 110 (G): C 175.727 175.727 175.805 -0.078 RESID 110 (G): H 8.631 8.631 8.257 0.374 RESID 111 (V): N 120.428 120.428 122.804 -2.376 RESID 111 (V): HA 3.636 3.636 3.631 0.005 RESID 111 (V): C 179.055 179.055 177.927 1.128 RESID 111 (V): CA 67.128 67.128 66.372 0.756 RESID 111 (V): H 8.073 8.073 8.061 0.012 RESID 112 (A): N 124.050 124.050 122.484 1.566 RESID 112 (A): HA 4.215 4.215 4.040 0.175 RESID 112 (A): C 180.059 180.059 179.418 0.641 RESID 112 (A): CA 55.420 55.420 55.305 0.115 RESID 112 (A): H 8.297 8.297 8.395 -0.098 RESID 113 (G): N 105.820 105.820 107.077 -1.257 RESID 113 (G): C 175.656 175.656 175.665 -0.009 RESID 113 (G): CA 47.018 47.018 46.929 0.089 RESID 113 (G): H 8.218 8.218 8.195 0.023 RESID 114 (F): N 122.441 122.441 122.200 0.241 RESID 114 (F): HA 4.208 4.208 4.271 -0.063 RESID 114 (F): C 177.316 177.316 178.186 -0.870 RESID 114 (F): CA 59.874 59.874 60.742 -0.868 RESID 114 (F): H 8.111 8.111 8.375 -0.264 RESID 115 (T): N 114.602 114.602 116.790 -2.188 RESID 115 (T): C 176.611 176.611 176.724 -0.113 RESID 115 (T): CA 66.636 66.636 67.142 -0.506 RESID 115 (T): H 8.378 8.378 8.541 -0.163 RESID 116 (N): N 119.071 119.071 118.774 0.297 RESID 116 (N): H 8.276 8.276 8.082 0.194 RESID 117 (S): C 174.833 174.833 174.229 0.604 RESID 118 (L): N 121.114 121.114 121.648 -0.534 RESID 118 (L): HA 4.172 4.172 3.814 0.358 RESID 118 (L): C 177.954 177.954 177.924 0.030 RESID 118 (L): H 7.336 7.336 7.138 0.198 RESID 119 (R): N 117.315 117.315 117.812 -0.497 RESID 119 (R): HA 4.051 4.051 3.986 0.065 RESID 119 (R): C 178.720 178.720 178.356 0.364 RESID 119 (R): CA 58.621 58.621 59.397 -0.776 RESID 119 (R): H 8.329 8.329 8.204 0.125 RESID 120 (M): N 115.507 115.507 117.654 -2.147 RESID 120 (M): HA 3.969 3.969 4.291 -0.322 RESID 120 (M): C 178.161 178.161 177.824 0.337 RESID 120 (M): CA 59.029 59.029 56.623 2.406 RESID 120 (M): H 7.408 7.408 7.556 -0.148 RESID 121 (L): N 117.639 117.639 120.637 -2.998 RESID 121 (L): HA 3.853 3.853 3.962 -0.109 RESID 121 (L): C 179.852 179.852 179.749 0.103 RESID 121 (L): H 7.681 7.681 7.624 0.057 RESID 122 (Q): N 120.423 120.423 119.172 1.251 RESID 122 (Q): HA 3.945 3.945 4.034 -0.089 RESID 122 (Q): C 176.976 176.976 177.580 -0.604 RESID 122 (Q): CA 59.390 59.390 58.224 1.166 RESID 122 (Q): H 8.689 8.689 7.917 0.772 RESID 123 (Q): N 113.631 113.631 115.639 -2.008 RESID 123 (Q): HA 4.072 4.072 4.196 -0.124 RESID 123 (Q): C 174.455 174.455 175.082 -0.627 RESID 123 (Q): CA 55.180 55.180 55.490 -0.310 RESID 123 (Q): H 7.251 7.251 7.523 -0.272 RESID 124 (K): N 114.745 114.745 114.538 0.207 RESID 124 (K): C 174.910 174.910 175.143 -0.233 RESID 124 (K): H 7.291 7.291 7.378 -0.087 RESID 125 (R): N 119.533 119.533 118.677 0.856 RESID 125 (R): HA 4.237 4.237 4.180 0.057 RESID 125 (R): C 177.182 177.182 176.351 0.831 RESID 125 (R): CA 54.186 54.186 54.541 -0.355 RESID 125 (R): H 7.715 7.715 7.833 -0.118 RESID 126 (W): N 119.232 119.232 123.537 -4.305 RESID 126 (W): C 178.891 178.891 177.707 1.184 RESID 126 (W): H 6.888 6.888 7.441 -0.553 RESID 127 (D): N 116.481 116.481 117.641 -1.160 RESID 127 (D): HA 4.416 4.416 4.404 0.012 RESID 127 (D): C 178.854 178.854 178.519 0.335 RESID 127 (D): CA 57.690 57.690 57.991 -0.301 RESID 127 (D): H 8.548 8.548 8.872 -0.324 RESID 128 (E): N 120.565 120.565 120.342 0.223 RESID 128 (E): HA 3.953 3.953 4.021 -0.068 RESID 128 (E): C 179.945 179.945 178.224 1.721 RESID 128 (E): CA 59.556 59.556 59.066 0.490 RESID 128 (E): H 8.311 8.311 8.376 -0.065 RESID 129 (A): N 122.262 122.262 122.420 -0.158 RESID 129 (A): HA 4.008 4.008 3.926 0.082 RESID 129 (A): C 178.673 178.673 179.550 -0.877 RESID 129 (A): H 8.630 8.630 8.580 0.050 RESID 130 (A): N 119.515 119.515 121.187 -1.672 RESID 130 (A): C 179.789 179.789 179.641 0.148 RESID 130 (A): CA 55.691 55.691 55.157 0.534 RESID 130 (A): H 8.263 8.263 8.066 0.197 RESID 131 (V): N 117.584 117.584 118.950 -1.366 RESID 131 (V): HA 3.579 3.579 3.401 0.178 RESID 131 (V): C 178.341 178.341 178.156 0.185 RESID 131 (V): CA 66.122 66.122 66.870 -0.748 RESID 131 (V): H 7.883 7.883 8.246 -0.363 RESID 132 (N): N 118.267 118.267 118.640 -0.373 RESID 132 (N): HA 4.328 4.328 4.445 -0.117 RESID 132 (N): C 178.969 178.969 178.147 0.822 RESID 132 (N): CA 56.825 56.825 56.278 0.548 RESID 133 (L): N 121.157 121.157 120.014 1.143 RESID 133 (L): C 179.658 179.658 179.624 0.034 RESID 133 (L): H 8.868 8.868 8.024 0.844 RESID 134 (A): N 121.551 121.551 122.021 -0.470 RESID 134 (A): C 177.027 177.027 178.325 -1.298 RESID 134 (A): H 7.720 7.720 7.970 -0.250 RESID 135 (K): N 115.144 115.144 116.004 -0.860 RESID 135 (K): HA 4.407 4.407 4.315 0.092 RESID 135 (K): C 176.809 176.809 176.251 0.558 RESID 135 (K): CA 55.912 55.912 56.046 -0.134 RESID 135 (K): H 7.276 7.276 7.838 -0.562 RESID 136 (S): N 115.694 115.694 115.703 -0.009 RESID 136 (S): HA 4.427 4.427 4.674 -0.247 RESID 136 (S): C 174.351 174.351 175.451 -1.100 RESID 136 (S): CA 58.922 58.922 57.674 1.248 RESID 136 (S): H 7.550 7.550 7.649 -0.099 RESID 137 (R): N 122.410 122.410 124.293 -1.883 RESID 137 (R): HA 4.248 4.248 4.139 0.109 RESID 137 (R): C 178.462 178.462 177.806 0.656 RESID 137 (R): CA 58.567 58.567 60.306 -1.739 RESID 137 (R): H 8.694 8.694 9.066 -0.372 RESID 138 (W): N 119.884 119.884 120.931 -1.047 RESID 138 (W): HA 4.182 4.182 4.431 -0.249 RESID 138 (W): C 175.710 175.710 176.904 -1.194 RESID 138 (W): CA 62.100 62.100 60.080 2.020 RESID 138 (W): H 8.476 8.476 8.298 0.178 RESID 139 (Y): N 118.715 118.715 121.006 -2.291 RESID 139 (Y): HA 3.000 3.000 3.887 -0.887 RESID 139 (Y): C 175.701 175.701 177.402 -1.701 RESID 139 (Y): CA 60.196 60.196 61.478 -1.282 RESID 139 (Y): H 7.851 7.851 7.803 0.048 RESID 140 (N): N 111.811 111.811 115.975 -4.164 RESID 140 (N): C 176.521 176.521 177.101 -0.580 RESID 141 (Q): N 117.421 117.421 118.242 -0.821 RESID 141 (Q): C 176.598 176.598 176.648 -0.050 RESID 141 (Q): H 7.779 7.779 7.912 -0.133 RESID 142 (T): N 111.422 111.422 114.606 -3.184 RESID 142 (T): H 7.046 7.046 7.755 -0.709 RESID 143 (P): HA 3.944 3.944 3.915 0.029 RESID 143 (P): C 178.463 178.463 177.522 0.941 RESID 144 (N): N 116.489 116.489 118.720 -2.231 RESID 144 (N): C 177.480 177.480 177.318 0.162 RESID 144 (N): CA 56.104 56.104 56.312 -0.208 RESID 144 (N): H 8.194 8.194 8.438 -0.244 RESID 145 (R): N 121.900 121.900 121.595 0.305 RESID 145 (R): HA 3.902 3.902 4.117 -0.215 RESID 145 (R): C 176.937 176.937 177.854 -0.917 RESID 145 (R): CA 57.561 57.561 59.251 -1.690 RESID 145 (R): H 7.854 7.854 8.028 -0.174 RESID 146 (A): N 119.119 119.119 121.915 -2.796 RESID 146 (A): HA 3.985 3.985 4.283 -0.298 RESID 146 (A): C 179.367 179.367 178.990 0.377 RESID 146 (A): CA 55.286 55.286 55.345 -0.059 RESID 146 (A): H 8.439 8.439 7.981 0.458 RESID 147 (K): N 116.600 116.600 119.034 -2.434 RESID 147 (K): C 180.052 180.052 178.973 1.079 RESID 147 (K): CA 60.644 60.644 59.901 0.744 RESID 147 (K): H 8.066 8.066 7.991 0.075 RESID 148 (R): N 119.327 119.327 118.905 0.422 RESID 148 (R): HA 3.774 3.774 3.936 -0.162 RESID 148 (R): C 180.211 180.211 178.983 1.228 RESID 148 (R): CA 60.416 60.416 59.354 1.062 RESID 148 (R): H 7.489 7.489 7.687 -0.198 RESID 149 (V): N 125.204 125.204 120.547 4.657 RESID 149 (V): HA 3.389 3.389 3.763 -0.374 RESID 149 (V): C 178.523 178.523 178.287 0.236 RESID 149 (V): CA 68.295 68.295 66.628 1.667 RESID 149 (V): H 8.876 8.876 7.919 0.957 RESID 150 (I): N 121.036 121.036 120.941 0.095 RESID 150 (I): HA 3.893 3.893 3.923 -0.030 RESID 150 (I): C 178.541 178.541 178.151 0.390 RESID 150 (I): H 9.322 9.322 8.900 0.422 RESID 151 (T): N 117.932 117.932 116.793 1.139 RESID 151 (T): C 176.418 176.418 176.560 -0.142 RESID 151 (T): CA 67.495 67.495 67.644 -0.149 RESID 151 (T): H 8.382 8.382 8.524 -0.142 RESID 152 (T): N 121.769 121.769 119.752 2.017 RESID 152 (T): HA 4.117 4.117 4.194 -0.077 RESID 152 (T): C 176.328 176.328 176.306 0.022 RESID 152 (T): CA 67.646 67.646 66.881 0.765 RESID 152 (T): H 7.982 7.982 7.771 0.211 RESID 153 (F): N 120.509 120.509 121.236 -0.727 RESID 153 (F): C 177.848 177.848 177.387 0.461 RESID 153 (F): H 8.410 8.410 8.246 0.164 RESID 154 (R): N 117.947 117.947 119.652 -1.705 RESID 154 (R): C 178.389 178.389 178.475 -0.086 RESID 154 (R): CA 59.772 59.772 59.901 -0.129 RESID 154 (R): H 8.733 8.733 8.434 0.299 RESID 155 (T): N 105.055 105.055 108.861 -3.806 RESID 155 (T): HA 4.235 4.235 4.301 -0.066 RESID 155 (T): C 176.705 176.705 175.768 0.937 RESID 155 (T): CA 62.225 62.225 62.122 0.103 RESID 155 (T): H 8.219 8.219 7.910 0.309 RESID 156 (G): N 111.712 111.712 112.335 -0.623 RESID 156 (G): C 172.901 172.901 174.178 -1.277 RESID 156 (G): H 8.500 8.500 8.022 0.478 RESID 157 (T): N 108.367 108.367 110.532 -2.165 RESID 157 (T): HA 4.646 4.646 4.378 0.268 RESID 157 (T): C 174.042 174.042 173.028 1.014 RESID 157 (T): CA 58.745 58.745 59.400 -0.655 RESID 157 (T): H 7.568 7.568 7.259 0.309 RESID 158 (W): N 117.864 117.864 119.684 -1.820 RESID 158 (W): HA 5.024 5.024 4.934 0.090 RESID 158 (W): C 178.088 178.088 176.853 1.235 RESID 158 (W): CA 56.138 56.138 56.454 -0.316 RESID 158 (W): H 8.512 8.512 8.606 -0.094 RESID 159 (D): N 119.522 119.522 122.123 -2.601 RESID 159 (D): HA 4.196 4.196 4.458 -0.262 RESID 159 (D): C 177.430 177.430 178.081 -0.651 RESID 159 (D): CA 58.658 58.658 57.609 1.049 RESID 159 (D): H 7.972 7.972 7.819 0.153 RESID 160 (A): N 119.939 119.939 121.162 -1.223 RESID 160 (A): HA 4.173 4.173 4.177 -0.004 RESID 160 (A): C 177.293 177.293 177.926 -0.633 RESID 160 (A): CA 53.580 53.580 53.655 -0.075 RESID 160 (A): H 9.143 9.143 8.340 0.803 RESID 161 (Y): N 113.613 113.613 113.335 0.278 RESID 161 (Y): C 175.078 175.078 177.429 -2.351 RESID 161 (Y): H 8.071 8.071 8.013 0.058 RESID 162 (K): N 119.559 119.559 120.351 -0.792 RESID 162 (K): C 176.124 176.124 177.875 -1.751 RESID 162 (K): H 7.266 7.266 7.668 -0.402 RESID 163 (N): N 116.663 116.663 115.962 0.701 RESID 163 (N): HA 4.527 4.527 4.681 -0.154 RESID 163 (N): C 173.671 173.671 175.323 -1.652 RESID 163 (N): CA 54.041 54.041 53.505 0.536 RESID 163 (N): H 8.629 8.629 8.406 0.223 N HA C CA CB H RESID 3 (I): -3.423 ----- -2.436 ----- ----- 0.382 RESID 4 (F): 2.862 -0.125 -0.907 -1.710 ----- -0.750 RESID 5 (E): -1.365 -0.072 -0.774 -0.400 ----- -0.718 RESID 6 (M): -2.763 -0.557 -0.933 -0.605 ----- ----- RESID 7 (L): -2.265 0.020 -0.178 ----- ----- -0.224 RESID 8 (R): 0.537 -0.275 1.357 ----- ----- -0.012 RESID 9 (I): 2.351 -0.292 0.097 ----- ----- -0.346 RESID 10 (D): -0.091 ----- -0.468 1.355 ----- 0.029 RESID 11 (E): -0.905 0.003 0.719 -0.681 ----- 0.545 RESID 12 (G): 0.647 ----- -1.848 ----- ----- ----- RESID 13 (L): -4.177 ----- 0.494 ----- ----- -0.439 RESID 14 (R): 1.363 0.010 -0.003 -0.788 ----- 0.045 RESID 15 (L): 1.625 ----- -2.323 ----- ----- 0.156 RESID 16 (K): -4.370 0.161 -0.649 -0.614 ----- -0.194 RESID 17 (I): -5.659 -0.159 -1.718 ----- ----- -0.702 RESID 18 (Y): 1.735 -0.003 -0.819 -0.007 ----- 0.299 RESID 19 (K): 1.674 0.009 -0.165 0.017 ----- -0.073 RESID 20 (D): 0.383 -0.180 -0.234 -0.453 ----- -0.331 RESID 21 (T): 0.853 -0.091 0.091 0.225 ----- -0.610 RESID 22 (E): 0.094 -0.114 -0.854 0.099 ----- ----- RESID 23 (G): 0.069 ----- -0.529 ----- ----- -0.008 RESID 24 (Y): 1.003 0.441 1.838 -1.756 ----- 0.106 RESID 25 (Y): -0.593 0.002 -0.975 -0.183 ----- -0.151 RESID 26 (T): 2.520 ----- -1.903 -0.434 ----- 0.327 RESID 27 (I): -0.204 0.117 -2.049 ----- ----- 0.312 RESID 28 (G): -0.773 ----- 0.528 ----- ----- -0.216 RESID 29 (I): 9.194 ----- 0.019 ----- ----- 1.621 RESID 30 (G): -4.759 ----- -1.160 0.542 ----- -0.241 RESID 31 (H): -4.534 -0.294 -1.345 1.782 ----- -0.157 RESID 32 (L): 3.308 ----- 0.786 ----- ----- -0.346 RESID 33 (L): -0.467 0.136 -0.936 ----- ----- 0.298 RESID 34 (T): 0.667 0.078 -0.671 -1.311 ----- -0.112 RESID 35 (K): 2.296 ----- -0.023 ----- ----- 0.305 RESID 36 (S): 1.759 ----- ----- ----- ----- 0.939 RESID 37 (P): ----- 0.305 0.240 -0.207 ----- ----- RESID 38 (S): 0.189 0.159 -0.908 -0.370 ----- 0.472 RESID 39 (L): 2.581 0.093 0.892 ----- ----- 0.169 RESID 40 (N): -0.733 ----- 0.845 ----- ----- 0.062 RESID 41 (A): 0.942 0.217 0.989 -0.215 ----- 0.155 RESID 42 (A): -0.325 -0.133 -0.631 0.329 ----- -0.264 RESID 43 (K): -1.024 ----- -1.205 ----- ----- 0.149 RESID 44 (S): -1.426 ----- 1.348 0.313 ----- -0.219 RESID 45 (E): -1.126 0.079 0.217 -0.482 ----- ----- RESID 46 (L): 0.348 ----- -1.004 ----- ----- -0.013 RESID 47 (D): 0.340 ----- 1.896 -0.152 ----- 0.226 RESID 48 (K): 0.878 -0.053 -0.068 0.240 ----- -0.137 RESID 49 (A): -0.855 -0.055 0.272 -0.188 ----- -0.041 RESID 50 (I): -1.103 0.028 0.048 ----- ----- 0.666 RESID 51 (G): -0.584 ----- -0.046 ----- ----- 0.000 RESID 52 (R): -1.062 0.044 -1.075 ----- ----- 0.024 RESID 53 (N): -5.047 ----- 0.439 ----- ----- -0.411 RESID 54 (T): 1.579 -0.194 2.638 2.853 ----- 0.309 RESID 55 (N): 1.656 ----- 0.101 ----- ----- 1.135 RESID 56 (G): -5.324 ----- -0.785 ----- ----- 0.888 RESID 57 (V): 1.738 -0.172 0.000 0.973 ----- 0.050 RESID 58 (I): -4.454 -0.218 0.195 ----- ----- -0.530 RESID 59 (T): -3.399 -0.042 1.566 -0.342 ----- -0.362 RESID 60 (K): -0.222 -0.092 -0.247 0.397 ----- 0.329 RESID 61 (D): -1.155 -0.059 0.604 -0.331 ----- -0.284 RESID 62 (E): 1.280 -0.184 -0.043 ----- ----- -0.179 RESID 63 (A): -1.581 -0.059 1.038 -0.584 ----- 0.167 RESID 64 (E): 1.636 -0.003 -1.034 0.874 ----- 0.034 RESID 65 (K): 0.749 ----- 0.889 0.047 ----- -0.114 RESID 66 (L): -1.059 ----- -1.116 ----- ----- -0.395 RESID 67 (F): -1.404 0.991 -0.281 -1.123 ----- -0.402 RESID 68 (N): 0.286 ----- 1.217 ----- ----- -0.096 RESID 69 (Q): -0.737 ----- 0.521 ----- ----- -0.302 RESID 70 (D): 2.161 ----- 0.950 ----- ----- 0.387 RESID 71 (V): 4.929 0.158 -0.374 1.648 ----- 0.685 RESID 72 (D): -1.150 0.111 0.446 0.327 ----- -0.533 RESID 73 (A): -1.878 -0.001 0.829 0.091 ----- 0.096 RESID 74 (A): 1.207 0.197 0.181 -0.201 ----- 0.173 RESID 75 (V): ----- ----- ----- ----- ----- 0.303 RESID 76 (R): -2.169 -0.089 0.175 ----- ----- -0.213 RESID 77 (G): -1.170 ----- 0.092 -0.741 ----- -0.102 RESID 78 (I): -0.283 ----- -1.103 ----- ----- -0.239 RESID 79 (L): -2.625 -0.190 0.693 ----- ----- -0.130 RESID 80 (R): 0.129 0.014 -0.673 ----- ----- 0.064 RESID 81 (N): 2.075 ----- -0.636 ----- ----- -0.008 RESID 82 (A): -1.704 -0.089 0.376 0.289 ----- -0.122 RESID 83 (K): -3.223 0.053 -0.732 -1.211 ----- -0.152 RESID 84 (L): -3.919 ----- 0.079 ----- ----- -0.935 RESID 85 (K): 0.453 ----- ----- ----- ----- 0.065 RESID 86 (P): ----- ----- 0.755 ----- ----- ----- RESID 87 (V): -3.118 -0.018 0.281 -0.782 ----- -0.390 RESID 88 (Y): 1.325 -0.231 -0.476 0.871 ----- -0.240 RESID 89 (D): -0.413 -0.045 -0.620 ----- ----- 0.169 RESID 90 (S): -0.828 0.081 -0.648 0.079 ----- -0.281 RESID 91 (L): -0.313 -0.086 -0.491 ----- ----- 0.099 RESID 92 (D): -6.512 0.145 -1.177 -1.802 ----- -1.051 RESID 93 (A): -2.326 -0.246 0.144 ----- ----- 0.149 RESID 94 (V): 0.583 ----- -0.549 0.167 ----- 0.237 RESID 95 (R): 0.390 -0.081 -0.311 ----- ----- -0.339 RESID 96 (R): -1.545 ----- -0.474 ----- ----- 0.235 RESID 97 (A): -1.375 0.053 -0.253 0.290 ----- -0.419 RESID 98 (A): -2.239 ----- -1.581 0.823 ----- -0.017 RESID 99 (A): -1.896 -0.613 ----- 0.469 ----- 0.150 RESID 100 (I): -1.539 -0.233 -1.304 ----- ----- -0.166 RESID 101 (N): -1.518 -0.243 -0.158 1.175 ----- 0.171 RESID 102 (M): -2.476 -0.443 ----- 4.141 ----- -0.115 RESID 103 (V): -3.764 ----- 0.420 1.339 ----- 0.181 RESID 104 (F): 2.978 ----- 1.905 ----- ----- 0.259 RESID 105 (Q): -5.297 ----- 0.834 ----- ----- 0.104 RESID 106 (M): -1.840 -0.345 1.636 0.391 ----- 1.071 RESID 107 (G): -5.149 ----- -0.078 1.805 ----- -0.436 RESID 108 (E): 2.591 ----- 0.639 ----- ----- -0.041 RESID 109 (T): -2.700 0.066 1.319 -2.389 ----- 0.237 RESID 110 (G): 6.162 ----- -0.078 ----- ----- 0.374 RESID 111 (V): -2.376 0.005 1.128 0.756 ----- 0.012 RESID 112 (A): 1.566 0.175 0.641 0.115 ----- -0.098 RESID 113 (G): -1.257 ----- -0.009 0.089 ----- 0.023 RESID 114 (F): 0.241 -0.063 -0.870 -0.868 ----- -0.264 RESID 115 (T): -2.188 ----- -0.113 -0.506 ----- -0.163 RESID 116 (N): 0.297 ----- ----- ----- ----- 0.194 RESID 117 (S): ----- ----- 0.604 ----- ----- ----- RESID 118 (L): -0.534 0.358 0.030 ----- ----- 0.198 RESID 119 (R): -0.497 0.065 0.364 -0.776 ----- 0.125 RESID 120 (M): -2.147 -0.322 0.337 2.406 ----- -0.148 RESID 121 (L): -2.998 -0.109 0.103 ----- ----- 0.057 RESID 122 (Q): 1.251 -0.089 -0.604 1.166 ----- 0.772 RESID 123 (Q): -2.008 -0.124 -0.627 -0.310 ----- -0.272 RESID 124 (K): 0.207 ----- -0.233 ----- ----- -0.087 RESID 125 (R): 0.856 0.057 0.831 -0.355 ----- -0.118 RESID 126 (W): -4.305 ----- 1.184 ----- ----- -0.553 RESID 127 (D): -1.160 0.012 0.335 -0.301 ----- -0.324 RESID 128 (E): 0.223 -0.068 1.721 0.490 ----- -0.065 RESID 129 (A): -0.158 0.082 -0.877 ----- ----- 0.050 RESID 130 (A): -1.672 ----- 0.148 0.534 ----- 0.197 RESID 131 (V): -1.366 0.178 0.185 -0.748 ----- -0.363 RESID 132 (N): -0.373 -0.117 0.822 0.548 ----- ----- RESID 133 (L): 1.143 ----- 0.034 ----- ----- 0.844 RESID 134 (A): -0.470 ----- -1.298 ----- ----- -0.250 RESID 135 (K): -0.860 0.092 0.558 -0.134 ----- -0.562 RESID 136 (S): -0.009 -0.247 -1.100 1.248 ----- -0.099 RESID 137 (R): -1.883 0.109 0.656 -1.739 ----- -0.372 RESID 138 (W): -1.047 -0.249 -1.194 2.020 ----- 0.178 RESID 139 (Y): -2.291 -0.887 -1.701 -1.282 ----- 0.048 RESID 140 (N): -4.164 ----- -0.580 ----- ----- ----- RESID 141 (Q): -0.821 ----- -0.050 ----- ----- -0.133 RESID 142 (T): -3.184 ----- ----- ----- ----- -0.709 RESID 143 (P): ----- 0.029 0.941 ----- ----- ----- RESID 144 (N): -2.231 ----- 0.162 -0.208 ----- -0.244 RESID 145 (R): 0.305 -0.215 -0.917 -1.690 ----- -0.174 RESID 146 (A): -2.796 -0.298 0.377 -0.059 ----- 0.458 RESID 147 (K): -2.434 ----- 1.079 0.744 ----- 0.075 RESID 148 (R): 0.422 -0.162 1.228 1.062 ----- -0.198 RESID 149 (V): 4.657 -0.374 0.236 1.667 ----- 0.957 RESID 150 (I): 0.095 -0.030 0.390 ----- ----- 0.422 RESID 151 (T): 1.139 ----- -0.142 -0.149 ----- -0.142 RESID 152 (T): 2.017 -0.077 0.022 0.765 ----- 0.211 RESID 153 (F): -0.727 ----- 0.461 ----- ----- 0.164 RESID 154 (R): -1.705 ----- -0.086 -0.129 ----- 0.299 RESID 155 (T): -3.806 -0.066 0.937 0.103 ----- 0.309 RESID 156 (G): -0.623 ----- -1.277 ----- ----- 0.478 RESID 157 (T): -2.165 0.268 1.014 -0.655 ----- 0.309 RESID 158 (W): -1.820 0.090 1.235 -0.316 ----- -0.094 RESID 159 (D): -2.601 -0.262 -0.651 1.049 ----- 0.153 RESID 160 (A): -1.223 -0.004 -0.633 -0.075 ----- 0.803 RESID 161 (Y): 0.278 ----- -2.351 ----- ----- 0.058 RESID 162 (K): -0.792 ----- -1.751 ----- ----- -0.402 RESID 163 (N): 0.701 -0.154 -1.652 0.536 ----- 0.223 DATA CS_STAT_INFO N RMS: 2.391 ppm Count: 157 Average Difference: 0.683 +/- 2.299 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 108 Average Difference: 0.030 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.940 ppm Count: 154 Average Difference: 0.074 +/- 0.940 ppm DATA CS_STAT_INFO CA RMS: 1.035 ppm Count: 93 Average Difference: -0.099 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 152 Average Difference: -0.007 +/- 0.400 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (N): N 115.717 115.717 119.818 -4.101 RESID 2 (N): HA 4.511 4.511 4.557 -0.046 RESID 2 (N): CA 52.425 52.425 52.024 0.401 RESID 2 (N): H 6.884 6.884 7.742 -0.858 RESID 3 (I): N 116.556 116.556 119.917 -3.361 RESID 3 (I): C 174.025 174.025 176.401 -2.376 RESID 3 (I): H 8.891 8.891 8.478 0.413 RESID 4 (F): N 121.687 121.687 118.793 2.894 RESID 4 (F): HA 4.078 4.078 4.199 -0.121 RESID 4 (F): C 177.177 177.177 178.079 -0.902 RESID 4 (F): CA 60.599 60.599 62.281 -1.682 RESID 4 (F): H 7.295 7.295 8.038 -0.743 RESID 5 (E): N 118.203 118.203 119.568 -1.365 RESID 5 (E): HA 3.841 3.841 3.903 -0.062 RESID 5 (E): C 178.279 178.279 179.010 -0.731 RESID 5 (E): CA 58.776 58.776 59.159 -0.383 RESID 5 (E): H 7.886 7.886 8.596 -0.710 RESID 6 (M): N 118.175 118.175 120.943 -2.768 RESID 6 (M): HA 3.243 3.243 3.748 -0.505 RESID 6 (M): C 177.116 177.116 178.015 -0.899 RESID 6 (M): CA 58.652 58.652 59.237 -0.585 RESID 7 (L): N 116.108 116.108 118.701 -2.593 RESID 7 (L): HA 3.954 3.954 3.952 0.002 RESID 7 (L): C 178.529 178.529 179.115 -0.586 RESID 7 (L): H 8.029 8.029 8.223 -0.194 RESID 8 (R): N 120.650 120.650 120.110 0.540 RESID 8 (R): HA 3.563 3.563 3.852 -0.289 RESID 8 (R): C 180.117 180.117 178.759 1.358 RESID 8 (R): H 8.121 8.121 8.118 0.003 RESID 9 (I): N 120.885 120.885 118.628 2.257 RESID 9 (I): HA 3.487 3.487 3.774 -0.287 RESID 9 (I): C 177.395 177.395 177.341 0.054 RESID 9 (I): H 7.619 7.619 7.954 -0.335 RESID 10 (D): N 117.684 117.684 117.814 -0.130 RESID 10 (D): C 177.857 177.857 178.283 -0.426 RESID 10 (D): CA 58.262 58.262 57.002 1.260 RESID 10 (D): H 8.012 8.012 7.974 0.038 RESID 11 (E): N 115.103 115.103 115.915 -0.812 RESID 11 (E): HA 4.548 4.548 4.579 -0.031 RESID 11 (E): C 178.204 178.204 177.506 0.698 RESID 11 (E): CA 55.407 55.407 56.155 -0.748 RESID 11 (E): H 8.837 8.837 8.308 0.529 RESID 12 (G): N 109.255 109.255 108.617 0.638 RESID 12 (G): C 170.041 170.041 171.895 -1.854 RESID 13 (L): N 117.280 117.280 121.465 -4.185 RESID 13 (L): C 175.609 175.609 175.119 0.490 RESID 13 (L): H 7.770 7.770 8.215 -0.445 RESID 14 (R): N 126.444 126.444 125.084 1.360 RESID 14 (R): HA 4.665 4.665 4.657 0.008 RESID 14 (R): C 175.900 175.900 175.903 -0.003 RESID 14 (R): CA 54.091 54.091 54.880 -0.789 RESID 14 (R): H 8.272 8.272 8.229 0.043 RESID 15 (L): N 122.951 122.951 121.326 1.625 RESID 15 (L): C 173.723 173.723 176.045 -2.322 RESID 15 (L): H 8.806 8.806 8.650 0.156 RESID 16 (K): N 114.983 114.983 119.353 -4.370 RESID 16 (K): HA 5.421 5.421 5.259 0.162 RESID 16 (K): C 176.104 176.104 176.752 -0.648 RESID 16 (K): CA 53.588 53.588 54.201 -0.613 RESID 16 (K): H 7.124 7.124 7.318 -0.194 RESID 17 (I): N 120.664 120.664 126.322 -5.658 RESID 17 (I): HA 4.133 4.133 4.290 -0.157 RESID 17 (I): C 174.773 174.773 176.490 -1.717 RESID 17 (I): H 7.556 7.556 8.257 -0.701 RESID 18 (Y): N 127.713 127.713 125.979 1.734 RESID 18 (Y): HA 5.114 5.114 5.116 -0.002 RESID 18 (Y): C 172.709 172.709 173.526 -0.817 RESID 18 (Y): CA 55.288 55.288 55.294 -0.006 RESID 18 (Y): H 9.391 9.391 9.090 0.301 RESID 19 (K): N 122.584 122.584 120.915 1.669 RESID 19 (K): HA 4.563 4.563 4.553 0.010 RESID 19 (K): C 176.060 176.060 176.224 -0.164 RESID 19 (K): CA 55.025 55.025 55.006 0.019 RESID 19 (K): H 8.342 8.342 8.415 -0.073 RESID 20 (D): N 124.864 124.864 124.465 0.399 RESID 20 (D): HA 4.571 4.571 4.752 -0.181 RESID 20 (D): C 178.088 178.088 178.323 -0.235 RESID 20 (D): CA 52.720 52.720 53.181 -0.461 RESID 20 (D): H 8.509 8.509 8.838 -0.329 RESID 21 (T): N 110.253 110.253 109.478 0.775 RESID 21 (T): HA 3.978 3.978 4.028 -0.050 RESID 21 (T): C 175.847 175.847 175.598 0.249 RESID 21 (T): CA 65.115 65.115 64.712 0.403 RESID 21 (T): H 7.975 7.975 8.699 -0.724 RESID 22 (E): N 120.058 120.058 119.817 0.241 RESID 22 (E): HA 4.160 4.160 4.221 -0.061 RESID 22 (E): C 175.511 175.511 176.627 -1.116 RESID 22 (E): CA 55.972 55.972 55.823 0.149 RESID 23 (G): N 106.801 106.801 106.749 0.052 RESID 23 (G): C 173.498 173.498 174.055 -0.557 RESID 23 (G): H 7.831 7.831 7.813 0.018 RESID 24 (Y): N 120.577 120.577 119.514 1.063 RESID 24 (Y): HA 4.949 4.949 4.512 0.437 RESID 24 (Y): C 177.646 177.646 175.785 1.861 RESID 24 (Y): CA 54.705 54.705 56.454 -1.749 RESID 24 (Y): H 8.190 8.190 8.074 0.116 RESID 25 (Y): N 122.599 122.599 123.192 -0.593 RESID 25 (Y): HA 4.893 4.893 4.889 0.004 RESID 25 (Y): C 175.225 175.225 176.198 -0.973 RESID 25 (Y): CA 59.831 59.831 60.010 -0.179 RESID 25 (Y): H 8.730 8.730 8.881 -0.151 RESID 26 (T): N 120.566 120.566 118.039 2.527 RESID 26 (T): C 170.704 170.704 172.604 -1.900 RESID 26 (T): CA 60.848 60.848 61.275 -0.427 RESID 26 (T): H 9.394 9.394 9.065 0.329 RESID 27 (I): N 120.480 120.480 120.673 -0.193 RESID 27 (I): HA 4.635 4.635 4.514 0.121 RESID 27 (I): C 172.588 172.588 174.632 -2.044 RESID 27 (I): H 8.842 8.842 8.520 0.322 RESID 28 (G): N 112.034 112.034 112.804 -0.770 RESID 28 (G): C 174.725 174.725 174.197 0.528 RESID 28 (G): H 8.585 8.585 8.798 -0.213 RESID 29 (I): N 134.307 134.307 125.121 9.186 RESID 29 (I): C 176.641 176.641 176.633 0.008 RESID 29 (I): H 10.269 10.269 8.648 1.621 RESID 30 (G): N 107.697 107.697 112.459 -4.762 RESID 30 (G): C 173.103 173.103 174.194 -1.091 RESID 30 (G): CA 46.647 46.647 46.060 0.587 RESID 30 (G): H 8.159 8.159 8.395 -0.236 RESID 31 (H): N 115.580 115.580 120.079 -4.499 RESID 31 (H): HA 4.344 4.344 4.592 -0.248 RESID 31 (H): C 173.242 173.242 174.551 -1.309 RESID 31 (H): CA 56.657 56.657 54.821 1.836 RESID 31 (H): H 8.274 8.274 8.399 -0.125 RESID 32 (L): N 131.965 131.965 128.610 3.355 RESID 32 (L): C 176.441 176.441 175.650 0.791 RESID 32 (L): H 7.916 7.916 8.376 -0.460 RESID 33 (L): N 125.891 125.891 126.331 -0.440 RESID 33 (L): HA 4.497 4.497 4.357 0.140 RESID 33 (L): C 176.188 176.188 177.122 -0.934 RESID 33 (L): H 9.078 9.078 8.778 0.300 RESID 34 (T): N 109.694 109.694 109.022 0.672 RESID 34 (T): HA 4.465 4.465 4.389 0.076 RESID 34 (T): C 171.627 171.627 172.301 -0.674 RESID 34 (T): CA 60.050 60.050 61.357 -1.307 RESID 34 (T): H 7.266 7.266 7.378 -0.112 RESID 35 (K): N 124.851 124.851 122.564 2.287 RESID 35 (K): C 176.730 176.730 176.757 -0.027 RESID 35 (K): H 8.583 8.583 8.280 0.303 RESID 36 (S): N 119.457 119.457 117.700 1.757 RESID 36 (S): H 8.748 8.748 7.814 0.934 RESID 37 (P): HA 4.885 4.885 4.580 0.305 RESID 37 (P): C 177.051 177.051 176.808 0.243 RESID 37 (P): CA 63.229 63.229 63.434 -0.205 RESID 38 (S): N 116.302 116.302 116.102 0.200 RESID 38 (S): HA 4.730 4.730 4.570 0.160 RESID 38 (S): C 174.400 174.400 175.311 -0.911 RESID 38 (S): CA 56.315 56.315 56.686 -0.371 RESID 38 (S): H 8.230 8.230 7.752 0.478 RESID 39 (L): N 133.066 133.066 130.483 2.583 RESID 39 (L): HA 3.444 3.444 3.350 0.094 RESID 39 (L): C 178.462 178.462 177.569 0.893 RESID 39 (L): H 8.961 8.961 8.792 0.169 RESID 40 (N): N 116.781 116.781 117.514 -0.733 RESID 40 (N): C 178.279 178.279 177.434 0.845 RESID 40 (N): H 8.282 8.282 8.220 0.062 RESID 41 (A): N 123.917 123.917 122.976 0.941 RESID 41 (A): HA 4.213 4.213 3.996 0.217 RESID 41 (A): C 179.882 179.882 178.893 0.989 RESID 41 (A): CA 54.713 54.713 54.928 -0.215 RESID 41 (A): H 7.746 7.746 7.593 0.153 RESID 42 (A): N 120.972 120.972 121.296 -0.324 RESID 42 (A): HA 3.741 3.741 3.874 -0.133 RESID 42 (A): C 178.822 178.822 179.452 -0.630 RESID 42 (A): CA 55.433 55.433 55.103 0.330 RESID 42 (A): H 7.593 7.593 7.856 -0.263 RESID 43 (K): N 117.113 117.113 118.135 -1.022 RESID 43 (K): C 177.715 177.715 178.920 -1.205 RESID 43 (K): H 8.400 8.400 8.250 0.150 RESID 44 (S): N 113.825 113.825 115.250 -1.425 RESID 44 (S): C 177.955 177.955 176.606 1.349 RESID 44 (S): CA 61.708 61.708 61.394 0.314 RESID 44 (S): H 7.927 7.927 8.145 -0.218 RESID 45 (E): N 120.104 120.104 121.229 -1.125 RESID 45 (E): HA 4.121 4.121 4.041 0.080 RESID 45 (E): C 179.367 179.367 179.148 0.219 RESID 45 (E): CA 58.516 58.516 58.996 -0.480 RESID 46 (L): N 122.714 122.714 122.365 0.349 RESID 46 (L): C 177.304 177.304 178.306 -1.002 RESID 46 (L): H 8.304 8.304 8.315 -0.011 RESID 47 (D): N 120.220 120.220 119.879 0.341 RESID 47 (D): C 181.023 181.023 179.125 1.898 RESID 47 (D): CA 57.266 57.266 57.417 -0.151 RESID 47 (D): H 8.651 8.651 8.424 0.227 RESID 48 (K): N 120.884 120.884 120.004 0.880 RESID 48 (K): HA 4.010 4.010 4.062 -0.052 RESID 48 (K): C 178.238 178.238 178.304 -0.066 RESID 48 (K): CA 59.110 59.110 58.868 0.242 RESID 48 (K): H 7.794 7.794 7.930 -0.136 RESID 49 (A): N 121.076 121.076 121.928 -0.852 RESID 49 (A): HA 4.166 4.166 4.218 -0.052 RESID 49 (A): C 179.471 179.471 179.196 0.275 RESID 49 (A): CA 54.367 54.367 54.552 -0.185 RESID 49 (A): H 7.926 7.926 7.965 -0.039 RESID 50 (I): N 114.845 114.845 115.946 -1.101 RESID 50 (I): HA 4.077 4.077 4.046 0.031 RESID 50 (I): C 177.256 177.256 177.207 0.049 RESID 50 (I): H 8.379 8.379 7.710 0.669 RESID 51 (G): N 109.206 109.206 109.789 -0.583 RESID 51 (G): C 173.731 173.731 173.776 -0.045 RESID 51 (G): H 8.380 8.380 8.378 0.002 RESID 52 (R): N 115.489 115.489 116.553 -1.064 RESID 52 (R): HA 4.566 4.566 4.522 0.044 RESID 52 (R): C 172.318 172.318 173.392 -1.074 RESID 52 (R): H 7.656 7.656 7.630 0.026 RESID 53 (N): N 115.422 115.422 120.469 -5.047 RESID 53 (N): C 175.434 175.434 174.993 0.441 RESID 53 (N): H 8.275 8.275 8.686 -0.411 RESID 54 (T): N 119.611 119.611 118.027 1.584 RESID 54 (T): HA 4.303 4.303 4.497 -0.194 RESID 54 (T): C 177.316 177.316 174.677 2.639 RESID 54 (T): CA 63.742 63.742 60.888 2.854 RESID 54 (T): H 9.079 9.079 8.767 0.312 RESID 55 (N): N 120.102 120.102 118.444 1.658 RESID 55 (N): C 175.771 175.771 175.669 0.102 RESID 55 (N): H 9.477 9.477 8.341 1.136 RESID 56 (G): N 102.932 102.932 108.251 -5.319 RESID 56 (G): C 172.123 172.123 172.908 -0.785 RESID 56 (G): H 8.688 8.688 7.797 0.891 RESID 57 (V): N 120.312 120.312 118.571 1.741 RESID 57 (V): HA 5.120 5.120 5.291 -0.171 RESID 57 (V): C 174.887 174.887 174.881 0.006 RESID 57 (V): CA 60.665 60.665 59.691 0.974 RESID 57 (V): H 7.473 7.473 7.422 0.051 RESID 58 (I): N 116.909 116.909 121.350 -4.441 RESID 58 (I): HA 4.875 4.875 5.092 -0.217 RESID 58 (I): C 175.410 175.410 175.213 0.197 RESID 58 (I): H 8.545 8.545 9.073 -0.528 RESID 59 (T): N 109.210 109.210 112.610 -3.400 RESID 59 (T): HA 4.619 4.619 4.660 -0.041 RESID 59 (T): C 176.379 176.379 174.813 1.566 RESID 59 (T): CA 59.842 59.842 60.184 -0.342 RESID 59 (T): H 8.694 8.694 9.055 -0.361 RESID 60 (K): N 121.466 121.466 121.691 -0.225 RESID 60 (K): HA 3.865 3.865 3.958 -0.093 RESID 60 (K): C 178.086 178.086 178.331 -0.245 RESID 60 (K): CA 60.857 60.857 60.462 0.395 RESID 60 (K): H 9.147 9.147 8.818 0.329 RESID 61 (D): N 117.243 117.243 118.406 -1.163 RESID 61 (D): HA 4.350 4.350 4.408 -0.058 RESID 61 (D): C 179.628 179.628 179.025 0.603 RESID 61 (D): CA 57.194 57.194 57.523 -0.329 RESID 61 (D): H 8.252 8.252 8.533 -0.281 RESID 62 (E): N 121.473 121.473 120.194 1.279 RESID 62 (E): HA 3.883 3.883 4.065 -0.182 RESID 62 (E): C 178.781 178.781 178.823 -0.042 RESID 62 (E): H 7.713 7.713 7.900 -0.187 RESID 63 (A): N 121.213 121.213 122.793 -1.580 RESID 63 (A): HA 3.894 3.894 3.950 -0.056 RESID 63 (A): C 180.801 180.801 179.762 1.039 RESID 63 (A): CA 55.104 55.104 55.687 -0.583 RESID 63 (A): H 8.564 8.564 8.396 0.168 RESID 64 (E): N 119.853 119.853 118.217 1.636 RESID 64 (E): HA 4.185 4.185 4.189 -0.004 RESID 64 (E): C 177.889 177.889 178.922 -1.033 RESID 64 (E): CA 60.292 60.292 59.419 0.873 RESID 64 (E): H 8.423 8.423 8.388 0.035 RESID 65 (K): N 122.118 122.118 121.367 0.751 RESID 65 (K): C 179.896 179.896 179.004 0.892 RESID 65 (K): CA 59.688 59.688 59.639 0.049 RESID 65 (K): H 7.893 7.893 8.005 -0.112 RESID 66 (L): N 118.262 118.262 119.311 -1.049 RESID 66 (L): C 177.988 177.988 179.091 -1.103 RESID 66 (L): H 7.705 7.705 8.095 -0.390 RESID 67 (F): N 118.838 118.838 120.239 -1.401 RESID 67 (F): HA 5.268 5.268 4.272 0.996 RESID 67 (F): C 177.256 177.256 177.534 -0.278 RESID 67 (F): CA 59.689 59.689 60.852 -1.163 RESID 67 (F): H 8.060 8.060 8.458 -0.398 RESID 68 (N): N 117.691 117.691 117.403 0.288 RESID 68 (N): C 178.790 178.790 177.568 1.222 RESID 68 (N): H 8.473 8.473 8.567 -0.094 RESID 69 (Q): N 118.450 118.450 119.180 -0.730 RESID 69 (Q): C 178.971 178.971 178.439 0.532 RESID 69 (Q): H 7.788 7.788 8.084 -0.296 RESID 70 (D): N 123.108 123.108 120.928 2.180 RESID 70 (D): C 179.925 179.925 178.952 0.973 RESID 70 (D): H 8.857 8.857 8.451 0.406 RESID 71 (V): N 125.622 125.622 120.684 4.938 RESID 71 (V): HA 3.591 3.591 3.446 0.145 RESID 71 (V): C 177.173 177.173 177.539 -0.366 RESID 71 (V): CA 68.390 68.390 66.760 1.629 RESID 71 (V): H 9.017 9.017 8.333 0.684 RESID 72 (D): N 118.829 118.829 119.973 -1.144 RESID 72 (D): HA 4.353 4.353 4.238 0.115 RESID 72 (D): C 178.629 178.629 178.178 0.451 RESID 72 (D): CA 57.625 57.625 57.294 0.331 RESID 72 (D): H 7.605 7.605 8.134 -0.529 RESID 73 (A): N 119.829 119.829 121.701 -1.872 RESID 73 (A): HA 4.028 4.028 4.027 0.001 RESID 73 (A): C 180.382 180.382 179.550 0.832 RESID 73 (A): CA 55.139 55.139 55.046 0.093 RESID 73 (A): H 8.344 8.344 8.242 0.102 RESID 74 (A): N 123.039 123.039 121.994 1.045 RESID 74 (A): HA 4.167 4.167 4.027 0.140 RESID 74 (A): C 179.701 179.701 179.625 0.076 RESID 74 (A): CA 54.671 54.671 54.828 -0.157 RESID 74 (A): H 7.877 7.877 7.714 0.163 RESID 75 (V): H 8.180 8.180 7.873 0.307 RESID 76 (R): N 117.752 117.752 119.913 -2.161 RESID 76 (R): HA 3.815 3.815 3.904 -0.089 RESID 76 (R): C 178.843 178.843 178.667 0.176 RESID 76 (R): H 8.416 8.416 8.626 -0.210 RESID 77 (G): N 105.782 105.782 106.958 -1.176 RESID 77 (G): C 176.137 176.137 176.049 0.088 RESID 77 (G): CA 46.057 46.057 46.796 -0.739 RESID 77 (G): H 8.010 8.010 8.112 -0.102 RESID 78 (I): N 121.765 121.765 122.049 -0.284 RESID 78 (I): C 177.166 177.166 178.269 -1.103 RESID 78 (I): H 7.502 7.502 7.741 -0.239 RESID 79 (L): N 115.166 115.166 117.795 -2.629 RESID 79 (L): HA 3.827 3.827 4.021 -0.194 RESID 79 (L): C 178.804 178.804 178.113 0.691 RESID 79 (L): H 7.903 7.903 8.035 -0.132 RESID 80 (R): N 114.734 114.734 114.607 0.127 RESID 80 (R): HA 4.327 4.327 4.314 0.013 RESID 80 (R): C 175.118 175.118 175.793 -0.675 RESID 80 (R): H 7.707 7.707 7.644 0.063 RESID 81 (N): N 120.809 120.809 118.736 2.073 RESID 81 (N): C 174.581 174.581 175.219 -0.638 RESID 81 (N): H 7.498 7.498 7.508 -0.010 RESID 82 (A): N 127.902 127.902 129.609 -1.707 RESID 82 (A): HA 4.079 4.079 4.170 -0.091 RESID 82 (A): C 178.943 178.943 178.568 0.375 RESID 82 (A): CA 54.847 54.847 54.560 0.287 RESID 82 (A): H 8.849 8.849 8.974 -0.125 RESID 83 (K): N 114.166 114.166 117.392 -3.226 RESID 83 (K): HA 4.289 4.289 4.238 0.051 RESID 83 (K): C 177.907 177.907 178.642 -0.735 RESID 83 (K): CA 57.340 57.340 58.552 -1.212 RESID 83 (K): H 8.060 8.060 8.215 -0.155 RESID 84 (L): N 116.412 116.412 120.349 -3.937 RESID 84 (L): C 178.335 178.335 178.249 0.086 RESID 84 (L): H 7.531 7.531 8.466 -0.935 RESID 85 (K): N 121.080 121.080 120.624 0.456 RESID 85 (K): H 8.462 8.462 8.396 0.066 RESID 86 (P): C 179.959 179.959 179.199 0.760 RESID 87 (V): N 115.566 115.566 118.683 -3.117 RESID 87 (V): HA 3.744 3.744 3.765 -0.021 RESID 87 (V): C 178.545 178.545 178.276 0.269 RESID 87 (V): CA 65.504 65.504 66.284 -0.780 RESID 87 (V): H 6.893 6.893 7.282 -0.389 RESID 88 (Y): N 122.544 122.544 121.222 1.322 RESID 88 (Y): HA 3.899 3.899 4.126 -0.227 RESID 88 (Y): C 177.722 177.722 178.195 -0.473 RESID 88 (Y): CA 62.861 62.861 61.986 0.875 RESID 88 (Y): H 8.457 8.457 8.695 -0.238 RESID 89 (D): N 117.217 117.217 117.613 -0.396 RESID 89 (D): HA 4.321 4.321 4.357 -0.036 RESID 89 (D): C 177.849 177.849 178.438 -0.589 RESID 89 (D): H 9.103 9.103 8.923 0.180 RESID 90 (S): N 113.279 113.279 114.070 -0.791 RESID 90 (S): HA 4.424 4.424 4.339 0.085 RESID 90 (S): C 174.362 174.362 175.020 -0.658 RESID 90 (S): CA 59.655 59.655 59.554 0.101 RESID 90 (S): H 7.365 7.365 7.641 -0.276 RESID 91 (L): N 123.395 123.395 123.676 -0.281 RESID 91 (L): HA 4.424 4.424 4.507 -0.083 RESID 91 (L): C 176.268 176.268 176.799 -0.531 RESID 91 (L): H 7.458 7.458 7.355 0.103 RESID 92 (D): N 115.456 115.456 121.989 -6.533 RESID 92 (D): HA 4.623 4.623 4.477 0.146 RESID 92 (D): C 175.560 175.560 176.711 -1.151 RESID 92 (D): CA 52.176 52.176 53.964 -1.788 RESID 92 (D): H 7.401 7.401 8.451 -1.050 RESID 93 (A): N 119.761 119.761 122.079 -2.318 RESID 93 (A): HA 3.797 3.797 4.041 -0.244 RESID 93 (A): C 179.896 179.896 179.750 0.146 RESID 93 (A): H 8.687 8.687 8.537 0.150 RESID 94 (V): N 118.785 118.785 118.194 0.591 RESID 94 (V): C 177.307 177.307 177.855 -0.548 RESID 94 (V): CA 65.945 65.945 65.779 0.166 RESID 94 (V): H 7.822 7.822 7.583 0.239 RESID 95 (R): N 119.046 119.046 118.647 0.399 RESID 95 (R): HA 3.579 3.579 3.654 -0.075 RESID 95 (R): C 178.424 178.424 178.729 -0.305 RESID 95 (R): H 7.766 7.766 8.102 -0.336 RESID 96 (R): N 118.034 118.034 119.580 -1.546 RESID 96 (R): C 177.930 177.930 178.394 -0.464 RESID 96 (R): H 8.629 8.629 8.390 0.239 RESID 97 (A): N 119.949 119.949 121.289 -1.340 RESID 97 (A): HA 4.068 4.068 4.002 0.066 RESID 97 (A): C 178.702 178.702 178.935 -0.233 RESID 97 (A): CA 55.368 55.368 55.068 0.300 RESID 97 (A): H 7.028 7.028 7.442 -0.414 RESID 98 (A): N 118.852 118.852 120.949 -2.097 RESID 98 (A): C 177.525 177.525 179.091 -1.566 RESID 98 (A): CA 55.322 55.322 54.481 0.841 RESID 98 (A): H 7.200 7.200 7.200 -0.000 RESID 99 (A): N 119.728 119.728 121.553 -1.825 RESID 99 (A): HA 3.534 3.534 4.167 -0.633 RESID 99 (A): CA 55.596 55.596 55.090 0.506 RESID 99 (A): H 7.795 7.795 7.625 0.170 RESID 100 (I): N 116.243 116.243 117.826 -1.583 RESID 100 (I): HA 3.451 3.451 3.607 -0.156 RESID 100 (I): C 176.994 176.994 178.642 -1.648 RESID 100 (I): H 8.093 8.093 8.249 -0.156 RESID 101 (N): N 116.433 116.433 118.268 -1.835 RESID 101 (N): HA 4.258 4.258 4.442 -0.184 RESID 101 (N): C 177.449 177.449 177.637 -0.188 RESID 101 (N): CA 56.826 56.826 55.843 0.983 RESID 101 (N): H 8.097 8.097 7.801 0.296 RESID 102 (M): N 113.936 113.936 115.580 -1.644 RESID 102 (M): HA 3.657 3.657 3.992 -0.335 RESID 102 (M): CA 61.050 61.050 55.210 5.840 RESID 102 (M): H 7.719 7.719 7.528 0.191 RESID 103 (V): N 105.507 105.507 109.966 -4.459 RESID 103 (V): C 175.510 175.510 174.437 1.073 RESID 103 (V): CA 61.665 61.665 60.026 1.639 RESID 103 (V): H 7.320 7.320 6.979 0.341 RESID 104 (F): N 126.466 126.466 124.195 2.271 RESID 104 (F): C 176.939 176.939 174.691 2.248 RESID 104 (F): H 7.877 7.877 7.380 0.497 RESID 105 (Q): N 119.920 119.920 121.646 -1.726 RESID 105 (Q): C 174.943 174.943 174.445 0.498 RESID 105 (Q): H 8.540 8.540 8.305 0.235 RESID 106 (M): N 117.242 117.242 118.384 -1.142 RESID 106 (M): HA 4.146 4.146 4.693 -0.547 RESID 106 (M): C 177.126 177.126 176.718 0.408 RESID 106 (M): CA 54.786 54.786 54.004 0.782 RESID 106 (M): H 8.869 8.869 7.417 1.452 RESID 107 (G): N 107.963 107.963 108.838 -0.875 RESID 107 (G): C 174.858 174.858 174.771 0.087 RESID 107 (G): CA 46.098 46.098 44.389 1.709 RESID 107 (G): H 7.819 7.819 8.569 -0.750 RESID 108 (E): N 122.988 122.988 120.993 1.995 RESID 108 (E): C 179.500 179.500 178.934 0.566 RESID 108 (E): H 8.778 8.778 8.982 -0.204 RESID 109 (T): N 112.024 112.024 115.168 -3.144 RESID 109 (T): HA 4.193 4.193 4.208 -0.015 RESID 109 (T): C 178.149 178.149 176.494 1.655 RESID 109 (T): CA 65.018 65.018 66.701 -1.683 RESID 109 (T): H 8.617 8.617 8.245 0.372 RESID 110 (G): N 116.155 116.155 109.921 6.234 RESID 110 (G): C 175.727 175.727 175.991 -0.264 RESID 110 (G): H 8.631 8.631 8.294 0.337 RESID 111 (V): N 120.428 120.428 123.367 -2.939 RESID 111 (V): HA 3.636 3.636 3.737 -0.101 RESID 111 (V): C 179.055 179.055 178.075 0.980 RESID 111 (V): CA 67.128 67.128 66.043 1.085 RESID 111 (V): H 8.073 8.073 8.078 -0.005 RESID 112 (A): N 124.050 124.050 122.743 1.307 RESID 112 (A): HA 4.215 4.215 4.182 0.033 RESID 112 (A): C 180.059 180.059 180.037 0.022 RESID 112 (A): CA 55.420 55.420 55.184 0.236 RESID 112 (A): H 8.297 8.297 8.401 -0.104 RESID 113 (G): N 105.820 105.820 106.547 -0.727 RESID 113 (G): C 175.656 175.656 175.802 -0.146 RESID 113 (G): CA 47.018 47.018 46.639 0.379 RESID 113 (G): H 8.218 8.218 8.144 0.074 RESID 114 (F): N 122.441 122.441 122.319 0.122 RESID 114 (F): HA 4.208 4.208 4.425 -0.217 RESID 114 (F): C 177.316 177.316 177.628 -0.312 RESID 114 (F): CA 59.874 59.874 60.176 -0.302 RESID 114 (F): H 8.111 8.111 7.849 0.262 RESID 115 (T): N 114.602 114.602 113.575 1.027 RESID 115 (T): C 176.611 176.611 176.708 -0.097 RESID 115 (T): CA 66.636 66.636 65.406 1.230 RESID 115 (T): H 8.378 8.378 8.538 -0.160 RESID 116 (N): N 119.071 119.071 119.611 -0.540 RESID 116 (N): H 8.276 8.276 7.767 0.509 RESID 117 (S): C 174.833 174.833 173.948 0.885 RESID 118 (L): N 121.114 121.114 121.892 -0.778 RESID 118 (L): HA 4.172 4.172 4.023 0.149 RESID 118 (L): C 177.954 177.954 177.982 -0.028 RESID 118 (L): H 7.336 7.336 7.581 -0.245 RESID 119 (R): N 117.315 117.315 119.200 -1.885 RESID 119 (R): HA 4.051 4.051 3.860 0.191 RESID 119 (R): C 178.720 178.720 177.948 0.772 RESID 119 (R): CA 58.621 58.621 59.394 -0.773 RESID 119 (R): H 8.329 8.329 8.386 -0.057 RESID 120 (M): N 115.507 115.507 116.501 -0.994 RESID 120 (M): HA 3.969 3.969 4.157 -0.188 RESID 120 (M): C 178.161 178.161 178.525 -0.364 RESID 120 (M): CA 59.029 59.029 57.866 1.163 RESID 120 (M): H 7.408 7.408 7.991 -0.583 RESID 121 (L): N 117.639 117.639 119.436 -1.797 RESID 121 (L): HA 3.853 3.853 3.955 -0.102 RESID 121 (L): C 179.852 179.852 179.810 0.042 RESID 121 (L): H 7.681 7.681 7.852 -0.171 RESID 122 (Q): N 120.423 120.423 119.654 0.769 RESID 122 (Q): HA 3.945 3.945 4.031 -0.086 RESID 122 (Q): C 176.976 176.976 177.810 -0.834 RESID 122 (Q): CA 59.390 59.390 58.240 1.150 RESID 122 (Q): H 8.689 8.689 8.234 0.455 RESID 123 (Q): N 113.631 113.631 115.633 -2.002 RESID 123 (Q): HA 4.072 4.072 4.211 -0.139 RESID 123 (Q): C 174.455 174.455 175.074 -0.619 RESID 123 (Q): CA 55.180 55.180 55.584 -0.404 RESID 123 (Q): H 7.251 7.251 7.530 -0.279 RESID 124 (K): N 114.745 114.745 114.519 0.226 RESID 124 (K): C 174.910 174.910 175.152 -0.242 RESID 124 (K): H 7.291 7.291 7.381 -0.090 RESID 125 (R): N 119.533 119.533 118.658 0.875 RESID 125 (R): HA 4.237 4.237 4.181 0.056 RESID 125 (R): C 177.182 177.182 176.351 0.831 RESID 125 (R): CA 54.186 54.186 54.543 -0.357 RESID 125 (R): H 7.715 7.715 7.870 -0.155 RESID 126 (W): N 119.232 119.232 123.555 -4.323 RESID 126 (W): C 178.891 178.891 177.723 1.168 RESID 126 (W): H 6.888 6.888 7.446 -0.558 RESID 127 (D): N 116.481 116.481 117.790 -1.309 RESID 127 (D): HA 4.416 4.416 4.414 0.002 RESID 127 (D): C 178.854 178.854 178.544 0.310 RESID 127 (D): CA 57.690 57.690 57.991 -0.301 RESID 127 (D): H 8.548 8.548 8.855 -0.307 RESID 128 (E): N 120.565 120.565 120.334 0.231 RESID 128 (E): HA 3.953 3.953 4.032 -0.079 RESID 128 (E): C 179.945 179.945 178.244 1.701 RESID 128 (E): CA 59.556 59.556 59.110 0.446 RESID 128 (E): H 8.311 8.311 8.371 -0.060 RESID 129 (A): N 122.262 122.262 122.021 0.241 RESID 129 (A): HA 4.008 4.008 4.000 0.008 RESID 129 (A): C 178.673 178.673 179.706 -1.033 RESID 129 (A): H 8.630 8.630 8.543 0.087 RESID 130 (A): N 119.515 119.515 121.061 -1.546 RESID 130 (A): C 179.789 179.789 179.741 0.048 RESID 130 (A): CA 55.691 55.691 55.112 0.579 RESID 130 (A): H 8.263 8.263 8.033 0.230 RESID 131 (V): N 117.584 117.584 118.159 -0.575 RESID 131 (V): HA 3.579 3.579 3.501 0.078 RESID 131 (V): C 178.341 178.341 178.947 -0.606 RESID 131 (V): CA 66.122 66.122 66.532 -0.410 RESID 131 (V): H 7.883 7.883 8.194 -0.311 RESID 132 (N): N 118.267 118.267 118.910 -0.643 RESID 132 (N): HA 4.328 4.328 4.519 -0.191 RESID 132 (N): C 178.969 178.969 178.145 0.824 RESID 132 (N): CA 56.825 56.825 55.721 1.104 RESID 133 (L): N 121.157 121.157 119.337 1.820 RESID 133 (L): C 179.658 179.658 178.081 1.577 RESID 133 (L): H 8.868 8.868 8.359 0.509 RESID 134 (A): N 121.551 121.551 118.638 2.913 RESID 134 (A): C 177.027 177.027 177.120 -0.093 RESID 134 (A): H 7.720 7.720 7.216 0.504 RESID 135 (K): N 115.144 115.144 117.043 -1.899 RESID 135 (K): HA 4.407 4.407 4.421 -0.014 RESID 135 (K): C 176.809 176.809 176.580 0.229 RESID 135 (K): CA 55.912 55.912 55.549 0.363 RESID 135 (K): H 7.276 7.276 7.451 -0.175 RESID 136 (S): N 115.694 115.694 115.434 0.260 RESID 136 (S): HA 4.427 4.427 4.555 -0.128 RESID 136 (S): C 174.351 174.351 175.308 -0.957 RESID 136 (S): CA 58.922 58.922 57.472 1.450 RESID 136 (S): H 7.550 7.550 7.607 -0.057 RESID 137 (R): N 122.410 122.410 123.075 -0.665 RESID 137 (R): HA 4.248 4.248 4.193 0.055 RESID 137 (R): C 178.462 178.462 177.703 0.759 RESID 137 (R): CA 58.567 58.567 58.887 -0.320 RESID 137 (R): H 8.694 8.694 9.203 -0.509 RESID 138 (W): N 119.884 119.884 120.546 -0.662 RESID 138 (W): HA 4.182 4.182 4.406 -0.224 RESID 138 (W): C 175.710 175.710 177.586 -1.876 RESID 138 (W): CA 62.100 62.100 59.725 2.375 RESID 138 (W): H 8.476 8.476 8.340 0.136 RESID 139 (Y): N 118.715 118.715 119.041 -0.326 RESID 139 (Y): HA 3.000 3.000 4.033 -1.033 RESID 139 (Y): C 175.701 175.701 176.869 -1.168 RESID 139 (Y): CA 60.196 60.196 61.157 -0.961 RESID 139 (Y): H 7.851 7.851 7.649 0.202 RESID 140 (N): N 111.811 111.811 117.580 -5.769 RESID 140 (N): C 176.521 176.521 176.619 -0.098 RESID 141 (Q): N 117.421 117.421 117.074 0.347 RESID 141 (Q): C 176.598 176.598 176.689 -0.091 RESID 141 (Q): H 7.779 7.779 8.089 -0.310 RESID 142 (T): N 111.422 111.422 109.467 1.955 RESID 142 (T): H 7.046 7.046 7.742 -0.696 RESID 143 (P): HA 3.944 3.944 3.550 0.394 RESID 143 (P): C 178.463 178.463 178.027 0.436 RESID 144 (N): N 116.489 116.489 116.583 -0.094 RESID 144 (N): C 177.480 177.480 177.620 -0.140 RESID 144 (N): CA 56.104 56.104 56.102 0.002 RESID 144 (N): H 8.194 8.194 8.706 -0.512 RESID 145 (R): N 121.900 121.900 119.592 2.308 RESID 145 (R): HA 3.902 3.902 4.353 -0.451 RESID 145 (R): C 176.937 176.937 178.009 -1.072 RESID 145 (R): CA 57.561 57.561 58.692 -1.131 RESID 145 (R): H 7.854 7.854 7.287 0.567 RESID 146 (A): N 119.119 119.119 123.769 -4.650 RESID 146 (A): HA 3.985 3.985 4.426 -0.441 RESID 146 (A): C 179.367 179.367 179.177 0.190 RESID 146 (A): CA 55.286 55.286 55.456 -0.170 RESID 146 (A): H 8.439 8.439 8.376 0.063 RESID 147 (K): N 116.600 116.600 118.204 -1.604 RESID 147 (K): C 180.052 180.052 179.182 0.870 RESID 147 (K): CA 60.644 60.644 60.247 0.397 RESID 147 (K): H 8.066 8.066 8.197 -0.131 RESID 148 (R): N 119.327 119.327 119.434 -0.107 RESID 148 (R): HA 3.774 3.774 3.940 -0.166 RESID 148 (R): C 180.211 180.211 178.861 1.350 RESID 148 (R): CA 60.416 60.416 59.196 1.220 RESID 148 (R): H 7.489 7.489 7.833 -0.344 RESID 149 (V): N 125.204 125.204 120.541 4.663 RESID 149 (V): HA 3.389 3.389 3.762 -0.373 RESID 149 (V): C 178.523 178.523 178.297 0.226 RESID 149 (V): CA 68.295 68.295 66.633 1.662 RESID 149 (V): H 8.876 8.876 7.824 1.052 RESID 150 (I): N 121.036 121.036 120.954 0.082 RESID 150 (I): HA 3.893 3.893 3.929 -0.036 RESID 150 (I): C 178.541 178.541 178.161 0.380 RESID 150 (I): H 9.322 9.322 8.930 0.392 RESID 151 (T): N 117.932 117.932 116.798 1.134 RESID 151 (T): C 176.418 176.418 176.559 -0.141 RESID 151 (T): CA 67.495 67.495 67.645 -0.150 RESID 151 (T): H 8.382 8.382 8.528 -0.146 RESID 152 (T): N 121.769 121.769 119.750 2.019 RESID 152 (T): HA 4.117 4.117 4.192 -0.075 RESID 152 (T): C 176.328 176.328 176.306 0.022 RESID 152 (T): CA 67.646 67.646 66.881 0.765 RESID 152 (T): H 7.982 7.982 7.766 0.216 RESID 153 (F): N 120.509 120.509 121.270 -0.761 RESID 153 (F): C 177.848 177.848 177.422 0.426 RESID 153 (F): H 8.410 8.410 8.255 0.155 RESID 154 (R): N 117.947 117.947 119.604 -1.657 RESID 154 (R): C 178.389 178.389 178.508 -0.119 RESID 154 (R): CA 59.772 59.772 59.923 -0.151 RESID 154 (R): H 8.733 8.733 8.431 0.302 RESID 155 (T): N 105.055 105.055 108.826 -3.771 RESID 155 (T): HA 4.235 4.235 4.300 -0.065 RESID 155 (T): C 176.705 176.705 175.756 0.949 RESID 155 (T): CA 62.225 62.225 62.123 0.102 RESID 155 (T): H 8.219 8.219 7.911 0.308 RESID 156 (G): N 111.712 111.712 112.333 -0.621 RESID 156 (G): C 172.901 172.901 174.172 -1.271 RESID 156 (G): H 8.500 8.500 8.021 0.479 RESID 157 (T): N 108.367 108.367 110.537 -2.170 RESID 157 (T): HA 4.646 4.646 4.369 0.277 RESID 157 (T): C 174.042 174.042 173.028 1.014 RESID 157 (T): CA 58.745 58.745 59.387 -0.642 RESID 157 (T): H 7.568 7.568 7.256 0.312 RESID 158 (W): N 117.864 117.864 119.662 -1.798 RESID 158 (W): HA 5.024 5.024 4.942 0.082 RESID 158 (W): C 178.088 178.088 176.857 1.231 RESID 158 (W): CA 56.138 56.138 56.452 -0.314 RESID 158 (W): H 8.512 8.512 8.598 -0.086 RESID 159 (D): N 119.522 119.522 122.140 -2.618 RESID 159 (D): HA 4.196 4.196 4.455 -0.259 RESID 159 (D): C 177.430 177.430 178.082 -0.652 RESID 159 (D): CA 58.658 58.658 57.605 1.053 RESID 159 (D): H 7.972 7.972 7.824 0.148 RESID 160 (A): N 119.939 119.939 121.161 -1.222 RESID 160 (A): HA 4.173 4.173 4.169 0.004 RESID 160 (A): C 177.293 177.293 177.916 -0.623 RESID 160 (A): CA 53.580 53.580 53.651 -0.071 RESID 160 (A): H 9.143 9.143 8.323 0.820 RESID 161 (Y): N 113.613 113.613 113.257 0.356 RESID 161 (Y): C 175.078 175.078 177.438 -2.360 RESID 161 (Y): H 8.071 8.071 7.999 0.072 RESID 162 (K): N 119.559 119.559 120.363 -0.804 RESID 162 (K): C 176.124 176.124 177.881 -1.757 RESID 162 (K): H 7.266 7.266 7.664 -0.398 RESID 163 (N): N 116.663 116.663 115.965 0.698 RESID 163 (N): HA 4.527 4.527 4.683 -0.156 RESID 163 (N): C 173.671 173.671 175.328 -1.657 RESID 163 (N): CA 54.041 54.041 53.507 0.534 RESID 163 (N): H 8.629 8.629 8.408 0.221 N HA C CA CB H RESID 3 (I): -3.361 ----- -2.376 ----- ----- 0.413 RESID 4 (F): 2.894 -0.121 -0.902 -1.682 ----- -0.743 RESID 5 (E): -1.365 -0.062 -0.731 -0.383 ----- -0.710 RESID 6 (M): -2.768 -0.505 -0.899 -0.585 ----- ----- RESID 7 (L): -2.593 0.002 -0.586 ----- ----- -0.194 RESID 8 (R): 0.540 -0.289 1.358 ----- ----- 0.003 RESID 9 (I): 2.257 -0.287 0.054 ----- ----- -0.335 RESID 10 (D): -0.130 ----- -0.426 1.260 ----- 0.038 RESID 11 (E): -0.812 -0.031 0.698 -0.748 ----- 0.529 RESID 12 (G): 0.638 ----- -1.854 ----- ----- ----- RESID 13 (L): -4.185 ----- 0.490 ----- ----- -0.445 RESID 14 (R): 1.360 0.008 -0.003 -0.789 ----- 0.043 RESID 15 (L): 1.625 ----- -2.322 ----- ----- 0.156 RESID 16 (K): -4.370 0.162 -0.648 -0.613 ----- -0.194 RESID 17 (I): -5.658 -0.157 -1.717 ----- ----- -0.701 RESID 18 (Y): 1.734 -0.002 -0.817 -0.006 ----- 0.301 RESID 19 (K): 1.669 0.010 -0.164 0.019 ----- -0.073 RESID 20 (D): 0.399 -0.181 -0.235 -0.461 ----- -0.329 RESID 21 (T): 0.775 -0.050 0.249 0.403 ----- -0.724 RESID 22 (E): 0.241 -0.061 -1.116 0.149 ----- ----- RESID 23 (G): 0.052 ----- -0.557 ----- ----- 0.018 RESID 24 (Y): 1.063 0.437 1.861 -1.749 ----- 0.116 RESID 25 (Y): -0.593 0.004 -0.973 -0.179 ----- -0.151 RESID 26 (T): 2.527 ----- -1.900 -0.427 ----- 0.329 RESID 27 (I): -0.193 0.121 -2.044 ----- ----- 0.322 RESID 28 (G): -0.770 ----- 0.528 ----- ----- -0.213 RESID 29 (I): 9.186 ----- 0.008 ----- ----- 1.621 RESID 30 (G): -4.762 ----- -1.091 0.587 ----- -0.236 RESID 31 (H): -4.499 -0.248 -1.309 1.836 ----- -0.125 RESID 32 (L): 3.355 ----- 0.791 ----- ----- -0.460 RESID 33 (L): -0.440 0.140 -0.934 ----- ----- 0.300 RESID 34 (T): 0.672 0.076 -0.674 -1.307 ----- -0.112 RESID 35 (K): 2.287 ----- -0.027 ----- ----- 0.303 RESID 36 (S): 1.757 ----- ----- ----- ----- 0.934 RESID 37 (P): ----- 0.305 0.243 -0.205 ----- ----- RESID 38 (S): 0.200 0.160 -0.911 -0.371 ----- 0.478 RESID 39 (L): 2.583 0.094 0.893 ----- ----- 0.169 RESID 40 (N): -0.733 ----- 0.845 ----- ----- 0.062 RESID 41 (A): 0.941 0.217 0.989 -0.215 ----- 0.153 RESID 42 (A): -0.324 -0.133 -0.630 0.330 ----- -0.263 RESID 43 (K): -1.022 ----- -1.205 ----- ----- 0.150 RESID 44 (S): -1.425 ----- 1.349 0.314 ----- -0.218 RESID 45 (E): -1.125 0.080 0.219 -0.480 ----- ----- RESID 46 (L): 0.349 ----- -1.002 ----- ----- -0.011 RESID 47 (D): 0.341 ----- 1.898 -0.151 ----- 0.227 RESID 48 (K): 0.880 -0.052 -0.066 0.242 ----- -0.136 RESID 49 (A): -0.852 -0.052 0.275 -0.185 ----- -0.039 RESID 50 (I): -1.101 0.031 0.049 ----- ----- 0.669 RESID 51 (G): -0.583 ----- -0.045 ----- ----- 0.002 RESID 52 (R): -1.064 0.044 -1.074 ----- ----- 0.026 RESID 53 (N): -5.047 ----- 0.441 ----- ----- -0.411 RESID 54 (T): 1.584 -0.194 2.639 2.854 ----- 0.312 RESID 55 (N): 1.658 ----- 0.102 ----- ----- 1.136 RESID 56 (G): -5.319 ----- -0.785 ----- ----- 0.891 RESID 57 (V): 1.741 -0.171 0.006 0.974 ----- 0.051 RESID 58 (I): -4.441 -0.217 0.197 ----- ----- -0.528 RESID 59 (T): -3.400 -0.041 1.566 -0.342 ----- -0.361 RESID 60 (K): -0.225 -0.093 -0.245 0.395 ----- 0.329 RESID 61 (D): -1.163 -0.058 0.603 -0.329 ----- -0.281 RESID 62 (E): 1.279 -0.182 -0.042 ----- ----- -0.187 RESID 63 (A): -1.580 -0.056 1.039 -0.583 ----- 0.168 RESID 64 (E): 1.636 -0.004 -1.033 0.873 ----- 0.035 RESID 65 (K): 0.751 ----- 0.892 0.049 ----- -0.112 RESID 66 (L): -1.049 ----- -1.103 ----- ----- -0.390 RESID 67 (F): -1.401 0.996 -0.278 -1.163 ----- -0.398 RESID 68 (N): 0.288 ----- 1.222 ----- ----- -0.094 RESID 69 (Q): -0.730 ----- 0.532 ----- ----- -0.296 RESID 70 (D): 2.180 ----- 0.973 ----- ----- 0.406 RESID 71 (V): 4.938 0.145 -0.366 1.629 ----- 0.684 RESID 72 (D): -1.144 0.115 0.451 0.331 ----- -0.529 RESID 73 (A): -1.872 0.001 0.832 0.093 ----- 0.102 RESID 74 (A): 1.045 0.140 0.076 -0.157 ----- 0.163 RESID 75 (V): ----- ----- ----- ----- ----- 0.307 RESID 76 (R): -2.161 -0.089 0.176 ----- ----- -0.210 RESID 77 (G): -1.176 ----- 0.088 -0.739 ----- -0.102 RESID 78 (I): -0.284 ----- -1.103 ----- ----- -0.239 RESID 79 (L): -2.629 -0.194 0.691 ----- ----- -0.132 RESID 80 (R): 0.127 0.013 -0.675 ----- ----- 0.063 RESID 81 (N): 2.073 ----- -0.638 ----- ----- -0.010 RESID 82 (A): -1.707 -0.091 0.375 0.287 ----- -0.125 RESID 83 (K): -3.226 0.051 -0.735 -1.212 ----- -0.155 RESID 84 (L): -3.937 ----- 0.086 ----- ----- -0.935 RESID 85 (K): 0.456 ----- ----- ----- ----- 0.066 RESID 86 (P): ----- ----- 0.760 ----- ----- ----- RESID 87 (V): -3.117 -0.021 0.269 -0.780 ----- -0.389 RESID 88 (Y): 1.322 -0.227 -0.473 0.875 ----- -0.238 RESID 89 (D): -0.396 -0.036 -0.589 ----- ----- 0.180 RESID 90 (S): -0.791 0.085 -0.658 0.101 ----- -0.276 RESID 91 (L): -0.281 -0.083 -0.531 ----- ----- 0.103 RESID 92 (D): -6.533 0.146 -1.151 -1.788 ----- -1.050 RESID 93 (A): -2.318 -0.244 0.146 ----- ----- 0.150 RESID 94 (V): 0.591 ----- -0.548 0.166 ----- 0.239 RESID 95 (R): 0.399 -0.075 -0.305 ----- ----- -0.336 RESID 96 (R): -1.546 ----- -0.464 ----- ----- 0.239 RESID 97 (A): -1.340 0.066 -0.233 0.300 ----- -0.414 RESID 98 (A): -2.097 ----- -1.566 0.841 ----- -0.000 RESID 99 (A): -1.825 -0.633 ----- 0.506 ----- 0.170 RESID 100 (I): -1.583 -0.156 -1.648 ----- ----- -0.156 RESID 101 (N): -1.835 -0.184 -0.188 0.983 ----- 0.296 RESID 102 (M): -1.644 -0.335 ----- 5.840 ----- 0.191 RESID 103 (V): -4.459 ----- 1.073 1.639 ----- 0.341 RESID 104 (F): 2.271 ----- 2.248 ----- ----- 0.497 RESID 105 (Q): -1.726 ----- 0.498 ----- ----- 0.235 RESID 106 (M): -1.142 -0.547 0.408 0.782 ----- 1.452 RESID 107 (G): -0.875 ----- 0.087 1.709 ----- -0.750 RESID 108 (E): 1.995 ----- 0.566 ----- ----- -0.204 RESID 109 (T): -3.144 -0.015 1.655 -1.683 ----- 0.372 RESID 110 (G): 6.234 ----- -0.264 ----- ----- 0.337 RESID 111 (V): -2.939 -0.101 0.980 1.085 ----- -0.005 RESID 112 (A): 1.307 0.033 0.022 0.236 ----- -0.104 RESID 113 (G): -0.727 ----- -0.146 0.379 ----- 0.074 RESID 114 (F): 0.122 -0.217 -0.312 -0.302 ----- 0.262 RESID 115 (T): 1.027 ----- -0.097 1.230 ----- -0.160 RESID 116 (N): -0.540 ----- ----- ----- ----- 0.509 RESID 117 (S): ----- ----- 0.885 ----- ----- ----- RESID 118 (L): -0.778 0.149 -0.028 ----- ----- -0.245 RESID 119 (R): -1.885 0.191 0.772 -0.773 ----- -0.057 RESID 120 (M): -0.994 -0.188 -0.364 1.163 ----- -0.583 RESID 121 (L): -1.797 -0.102 0.042 ----- ----- -0.171 RESID 122 (Q): 0.769 -0.086 -0.834 1.150 ----- 0.455 RESID 123 (Q): -2.002 -0.139 -0.619 -0.404 ----- -0.279 RESID 124 (K): 0.226 ----- -0.242 ----- ----- -0.090 RESID 125 (R): 0.875 0.056 0.831 -0.357 ----- -0.155 RESID 126 (W): -4.323 ----- 1.168 ----- ----- -0.558 RESID 127 (D): -1.309 0.002 0.310 -0.301 ----- -0.307 RESID 128 (E): 0.231 -0.079 1.701 0.446 ----- -0.060 RESID 129 (A): 0.241 0.008 -1.033 ----- ----- 0.087 RESID 130 (A): -1.546 ----- 0.048 0.579 ----- 0.230 RESID 131 (V): -0.575 0.078 -0.606 -0.410 ----- -0.311 RESID 132 (N): -0.643 -0.191 0.824 1.104 ----- ----- RESID 133 (L): 1.820 ----- 1.577 ----- ----- 0.509 RESID 134 (A): 2.913 ----- -0.093 ----- ----- 0.504 RESID 135 (K): -1.899 -0.014 0.229 0.363 ----- -0.175 RESID 136 (S): 0.260 -0.128 -0.957 1.450 ----- -0.057 RESID 137 (R): -0.665 0.055 0.759 -0.320 ----- -0.509 RESID 138 (W): -0.662 -0.224 -1.876 2.375 ----- 0.136 RESID 139 (Y): -0.326 -1.033 -1.168 -0.961 ----- 0.202 RESID 140 (N): -5.769 ----- -0.098 ----- ----- ----- RESID 141 (Q): 0.347 ----- -0.091 ----- ----- -0.310 RESID 142 (T): 1.955 ----- ----- ----- ----- -0.696 RESID 143 (P): ----- 0.394 0.436 ----- ----- ----- RESID 144 (N): -0.094 ----- -0.140 0.002 ----- -0.512 RESID 145 (R): 2.308 -0.451 -1.072 -1.131 ----- 0.567 RESID 146 (A): -4.650 -0.441 0.190 -0.170 ----- 0.063 RESID 147 (K): -1.604 ----- 0.870 0.397 ----- -0.131 RESID 148 (R): -0.107 -0.166 1.350 1.220 ----- -0.344 RESID 149 (V): 4.663 -0.373 0.226 1.662 ----- 1.052 RESID 150 (I): 0.082 -0.036 0.380 ----- ----- 0.392 RESID 151 (T): 1.134 ----- -0.141 -0.150 ----- -0.146 RESID 152 (T): 2.019 -0.075 0.022 0.765 ----- 0.216 RESID 153 (F): -0.761 ----- 0.426 ----- ----- 0.155 RESID 154 (R): -1.657 ----- -0.119 -0.151 ----- 0.302 RESID 155 (T): -3.771 -0.065 0.949 0.102 ----- 0.308 RESID 156 (G): -0.621 ----- -1.271 ----- ----- 0.479 RESID 157 (T): -2.170 0.277 1.014 -0.642 ----- 0.312 RESID 158 (W): -1.798 0.082 1.231 -0.314 ----- -0.086 RESID 159 (D): -2.618 -0.259 -0.652 1.053 ----- 0.148 RESID 160 (A): -1.222 0.004 -0.623 -0.071 ----- 0.820 RESID 161 (Y): 0.356 ----- -2.360 ----- ----- 0.072 RESID 162 (K): -0.804 ----- -1.757 ----- ----- -0.398 RESID 163 (N): 0.698 -0.156 -1.657 0.534 ----- 0.221 DATA CS_STAT_INFO N RMS: 2.339 ppm Count: 157 Average Difference: 0.529 +/- 2.286 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 108 Average Difference: 0.038 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.947 ppm Count: 154 Average Difference: 0.081 +/- 0.947 ppm DATA CS_STAT_INFO CA RMS: 1.082 ppm Count: 93 Average Difference: -0.197 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 152 Average Difference: -0.013 +/- 0.420 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (N): N 115.717 115.717 119.801 -4.084 RESID 2 (N): HA 4.511 4.511 4.583 -0.072 RESID 2 (N): CA 52.425 52.425 52.061 0.364 RESID 2 (N): H 6.884 6.884 7.719 -0.835 RESID 3 (I): N 116.556 116.556 119.969 -3.413 RESID 3 (I): C 174.025 174.025 176.433 -2.408 RESID 3 (I): H 8.891 8.891 8.504 0.387 RESID 4 (F): N 121.687 121.687 118.749 2.938 RESID 4 (F): HA 4.078 4.078 4.205 -0.127 RESID 4 (F): C 177.177 177.177 178.081 -0.904 RESID 4 (F): CA 60.599 60.599 62.273 -1.673 RESID 4 (F): H 7.295 7.295 8.036 -0.741 RESID 5 (E): N 118.203 118.203 119.567 -1.364 RESID 5 (E): HA 3.841 3.841 3.907 -0.066 RESID 5 (E): C 178.279 178.279 179.048 -0.769 RESID 5 (E): CA 58.776 58.776 59.161 -0.385 RESID 5 (E): H 7.886 7.886 8.593 -0.707 RESID 6 (M): N 118.175 118.175 120.937 -2.762 RESID 6 (M): HA 3.243 3.243 3.801 -0.558 RESID 6 (M): C 177.116 177.116 178.035 -0.919 RESID 6 (M): CA 58.652 58.652 59.248 -0.597 RESID 7 (L): N 116.108 116.108 118.332 -2.224 RESID 7 (L): HA 3.954 3.954 3.977 -0.023 RESID 7 (L): C 178.529 178.529 178.785 -0.256 RESID 7 (L): H 8.029 8.029 8.227 -0.198 RESID 8 (R): N 120.650 120.650 120.123 0.527 RESID 8 (R): HA 3.563 3.563 3.857 -0.294 RESID 8 (R): C 180.117 180.117 178.768 1.349 RESID 8 (R): H 8.121 8.121 8.129 -0.008 RESID 9 (I): N 120.885 120.885 118.533 2.352 RESID 9 (I): HA 3.487 3.487 3.782 -0.295 RESID 9 (I): C 177.395 177.395 177.297 0.098 RESID 9 (I): H 7.619 7.619 7.969 -0.350 RESID 10 (D): N 117.684 117.684 117.810 -0.126 RESID 10 (D): C 177.857 177.857 178.135 -0.278 RESID 10 (D): CA 58.262 58.262 56.938 1.324 RESID 10 (D): H 8.012 8.012 7.996 0.016 RESID 11 (E): N 115.103 115.103 115.821 -0.718 RESID 11 (E): HA 4.548 4.548 4.565 -0.017 RESID 11 (E): C 178.204 178.204 177.505 0.699 RESID 11 (E): CA 55.407 55.407 55.940 -0.533 RESID 11 (E): H 8.837 8.837 8.294 0.543 RESID 12 (G): N 109.255 109.255 108.563 0.692 RESID 12 (G): C 170.041 170.041 171.932 -1.891 RESID 13 (L): N 117.280 117.280 121.445 -4.165 RESID 13 (L): C 175.609 175.609 175.118 0.491 RESID 13 (L): H 7.770 7.770 8.211 -0.441 RESID 14 (R): N 126.444 126.444 125.086 1.358 RESID 14 (R): HA 4.665 4.665 4.654 0.011 RESID 14 (R): C 175.900 175.900 175.907 -0.007 RESID 14 (R): CA 54.091 54.091 54.890 -0.799 RESID 14 (R): H 8.272 8.272 8.225 0.047 RESID 15 (L): N 122.951 122.951 121.327 1.624 RESID 15 (L): C 173.723 173.723 176.042 -2.319 RESID 15 (L): H 8.806 8.806 8.646 0.160 RESID 16 (K): N 114.983 114.983 119.352 -4.369 RESID 16 (K): HA 5.421 5.421 5.258 0.163 RESID 16 (K): C 176.104 176.104 176.750 -0.646 RESID 16 (K): CA 53.588 53.588 54.200 -0.612 RESID 16 (K): H 7.124 7.124 7.316 -0.192 RESID 17 (I): N 120.664 120.664 126.320 -5.656 RESID 17 (I): HA 4.133 4.133 4.289 -0.156 RESID 17 (I): C 174.773 174.773 176.488 -1.715 RESID 17 (I): H 7.556 7.556 8.255 -0.699 RESID 18 (Y): N 127.713 127.713 125.974 1.739 RESID 18 (Y): HA 5.114 5.114 5.113 0.001 RESID 18 (Y): C 172.709 172.709 173.524 -0.815 RESID 18 (Y): CA 55.288 55.288 55.291 -0.003 RESID 18 (Y): H 9.391 9.391 9.088 0.303 RESID 19 (K): N 122.584 122.584 120.909 1.675 RESID 19 (K): HA 4.563 4.563 4.548 0.015 RESID 19 (K): C 176.060 176.060 176.215 -0.155 RESID 19 (K): CA 55.025 55.025 55.000 0.025 RESID 19 (K): H 8.342 8.342 8.410 -0.068 RESID 20 (D): N 124.864 124.864 124.496 0.368 RESID 20 (D): HA 4.571 4.571 4.743 -0.172 RESID 20 (D): C 178.088 178.088 178.256 -0.168 RESID 20 (D): CA 52.720 52.720 53.166 -0.446 RESID 20 (D): H 8.509 8.509 8.807 -0.298 RESID 21 (T): N 110.253 110.253 109.427 0.826 RESID 21 (T): HA 3.978 3.978 4.051 -0.073 RESID 21 (T): C 175.847 175.847 175.733 0.114 RESID 21 (T): CA 65.115 65.115 64.854 0.261 RESID 21 (T): H 7.975 7.975 8.544 -0.569 RESID 22 (E): N 120.058 120.058 120.091 -0.033 RESID 22 (E): HA 4.160 4.160 4.217 -0.057 RESID 22 (E): C 175.511 175.511 176.346 -0.835 RESID 22 (E): CA 55.972 55.972 55.573 0.399 RESID 23 (G): N 106.801 106.801 106.721 0.080 RESID 23 (G): C 173.498 173.498 174.045 -0.547 RESID 23 (G): H 7.831 7.831 7.794 0.037 RESID 24 (Y): N 120.577 120.577 119.498 1.079 RESID 24 (Y): HA 4.949 4.949 4.507 0.442 RESID 24 (Y): C 177.646 177.646 175.780 1.866 RESID 24 (Y): CA 54.705 54.705 56.456 -1.751 RESID 24 (Y): H 8.190 8.190 8.060 0.130 RESID 25 (Y): N 122.599 122.599 123.188 -0.589 RESID 25 (Y): HA 4.893 4.893 4.888 0.005 RESID 25 (Y): C 175.225 175.225 176.197 -0.972 RESID 25 (Y): CA 59.831 59.831 60.008 -0.177 RESID 25 (Y): H 8.730 8.730 8.879 -0.149 RESID 26 (T): N 120.566 120.566 118.056 2.510 RESID 26 (T): C 170.704 170.704 172.600 -1.896 RESID 26 (T): CA 60.848 60.848 61.285 -0.437 RESID 26 (T): H 9.394 9.394 9.063 0.331 RESID 27 (I): N 120.480 120.480 120.693 -0.213 RESID 27 (I): HA 4.635 4.635 4.513 0.122 RESID 27 (I): C 172.588 172.588 174.627 -2.039 RESID 27 (I): H 8.842 8.842 8.528 0.314 RESID 28 (G): N 112.034 112.034 112.805 -0.771 RESID 28 (G): C 174.725 174.725 174.200 0.525 RESID 28 (G): H 8.585 8.585 8.798 -0.213 RESID 29 (I): N 134.307 134.307 125.124 9.183 RESID 29 (I): C 176.641 176.641 176.646 -0.005 RESID 29 (I): H 10.269 10.269 8.658 1.611 RESID 30 (G): N 107.697 107.697 112.453 -4.756 RESID 30 (G): C 173.103 173.103 174.201 -1.098 RESID 30 (G): CA 46.647 46.647 46.056 0.591 RESID 30 (G): H 8.159 8.159 8.396 -0.237 RESID 31 (H): N 115.580 115.580 120.158 -4.578 RESID 31 (H): HA 4.344 4.344 4.558 -0.214 RESID 31 (H): C 173.242 173.242 174.731 -1.489 RESID 31 (H): CA 56.657 56.657 55.061 1.596 RESID 31 (H): H 8.274 8.274 8.382 -0.108 RESID 32 (L): N 131.965 131.965 128.692 3.273 RESID 32 (L): C 176.441 176.441 175.573 0.868 RESID 32 (L): H 7.916 7.916 8.910 -0.994 RESID 33 (L): N 125.891 125.891 126.377 -0.486 RESID 33 (L): HA 4.497 4.497 4.374 0.123 RESID 33 (L): C 176.188 176.188 177.125 -0.937 RESID 33 (L): H 9.078 9.078 8.780 0.298 RESID 34 (T): N 109.694 109.694 108.989 0.705 RESID 34 (T): HA 4.465 4.465 4.392 0.073 RESID 34 (T): C 171.627 171.627 172.303 -0.676 RESID 34 (T): CA 60.050 60.050 61.370 -1.319 RESID 34 (T): H 7.266 7.266 7.380 -0.114 RESID 35 (K): N 124.851 124.851 122.538 2.313 RESID 35 (K): C 176.730 176.730 176.750 -0.020 RESID 35 (K): H 8.583 8.583 8.285 0.298 RESID 36 (S): N 119.457 119.457 117.684 1.773 RESID 36 (S): H 8.748 8.748 7.792 0.956 RESID 37 (P): HA 4.885 4.885 4.575 0.310 RESID 37 (P): C 177.051 177.051 176.815 0.236 RESID 37 (P): CA 63.229 63.229 63.437 -0.207 RESID 38 (S): N 116.302 116.302 116.133 0.169 RESID 38 (S): HA 4.730 4.730 4.572 0.158 RESID 38 (S): C 174.400 174.400 175.302 -0.902 RESID 38 (S): CA 56.315 56.315 56.685 -0.370 RESID 38 (S): H 8.230 8.230 7.769 0.461 RESID 39 (L): N 133.066 133.066 130.487 2.579 RESID 39 (L): HA 3.444 3.444 3.352 0.092 RESID 39 (L): C 178.462 178.462 177.571 0.891 RESID 39 (L): H 8.961 8.961 8.793 0.168 RESID 40 (N): N 116.781 116.781 117.510 -0.729 RESID 40 (N): C 178.279 178.279 177.433 0.846 RESID 40 (N): H 8.282 8.282 8.220 0.062 RESID 41 (A): N 123.917 123.917 122.976 0.941 RESID 41 (A): HA 4.213 4.213 3.997 0.216 RESID 41 (A): C 179.882 179.882 178.892 0.990 RESID 41 (A): CA 54.713 54.713 54.927 -0.214 RESID 41 (A): H 7.746 7.746 7.589 0.157 RESID 42 (A): N 120.972 120.972 121.298 -0.326 RESID 42 (A): HA 3.741 3.741 3.876 -0.135 RESID 42 (A): C 178.822 178.822 179.453 -0.631 RESID 42 (A): CA 55.433 55.433 55.105 0.328 RESID 42 (A): H 7.593 7.593 7.858 -0.265 RESID 43 (K): N 117.113 117.113 118.140 -1.027 RESID 43 (K): C 177.715 177.715 178.921 -1.206 RESID 43 (K): H 8.400 8.400 8.251 0.149 RESID 44 (S): N 113.825 113.825 115.252 -1.427 RESID 44 (S): C 177.955 177.955 176.607 1.348 RESID 44 (S): CA 61.708 61.708 61.396 0.312 RESID 44 (S): H 7.927 7.927 8.145 -0.218 RESID 45 (E): N 120.104 120.104 121.229 -1.125 RESID 45 (E): HA 4.121 4.121 4.043 0.078 RESID 45 (E): C 179.367 179.367 179.149 0.218 RESID 45 (E): CA 58.516 58.516 59.008 -0.492 RESID 46 (L): N 122.714 122.714 122.361 0.353 RESID 46 (L): C 177.304 177.304 178.306 -1.002 RESID 46 (L): H 8.304 8.304 8.316 -0.012 RESID 47 (D): N 120.220 120.220 119.847 0.373 RESID 47 (D): C 181.023 181.023 179.108 1.915 RESID 47 (D): CA 57.266 57.266 57.417 -0.151 RESID 47 (D): H 8.651 8.651 8.423 0.228 RESID 48 (K): N 120.884 120.884 120.033 0.851 RESID 48 (K): HA 4.010 4.010 4.062 -0.052 RESID 48 (K): C 178.238 178.238 178.299 -0.061 RESID 48 (K): CA 59.110 59.110 58.874 0.236 RESID 48 (K): H 7.794 7.794 7.931 -0.137 RESID 49 (A): N 121.076 121.076 121.981 -0.905 RESID 49 (A): HA 4.166 4.166 4.220 -0.054 RESID 49 (A): C 179.471 179.471 179.196 0.275 RESID 49 (A): CA 54.367 54.367 54.551 -0.184 RESID 49 (A): H 7.926 7.926 7.969 -0.043 RESID 50 (I): N 114.845 114.845 115.944 -1.099 RESID 50 (I): HA 4.077 4.077 4.048 0.029 RESID 50 (I): C 177.256 177.256 177.208 0.048 RESID 50 (I): H 8.379 8.379 7.710 0.669 RESID 51 (G): N 109.206 109.206 109.790 -0.584 RESID 51 (G): C 173.731 173.731 173.777 -0.046 RESID 51 (G): H 8.380 8.380 8.379 0.001 RESID 52 (R): N 115.489 115.489 116.547 -1.058 RESID 52 (R): HA 4.566 4.566 4.522 0.044 RESID 52 (R): C 172.318 172.318 173.391 -1.073 RESID 52 (R): H 7.656 7.656 7.631 0.025 RESID 53 (N): N 115.422 115.422 120.460 -5.038 RESID 53 (N): C 175.434 175.434 174.998 0.436 RESID 53 (N): H 8.275 8.275 8.686 -0.411 RESID 54 (T): N 119.611 119.611 118.069 1.542 RESID 54 (T): HA 4.303 4.303 4.499 -0.196 RESID 54 (T): C 177.316 177.316 174.695 2.621 RESID 54 (T): CA 63.742 63.742 60.884 2.858 RESID 54 (T): H 9.079 9.079 8.764 0.315 RESID 55 (N): N 120.102 120.102 118.382 1.720 RESID 55 (N): C 175.771 175.771 175.656 0.115 RESID 55 (N): H 9.477 9.477 8.341 1.136 RESID 56 (G): N 102.932 102.932 108.271 -5.339 RESID 56 (G): C 172.123 172.123 172.900 -0.777 RESID 56 (G): H 8.688 8.688 7.813 0.875 RESID 57 (V): N 120.312 120.312 118.569 1.743 RESID 57 (V): HA 5.120 5.120 5.290 -0.170 RESID 57 (V): C 174.887 174.887 174.879 0.008 RESID 57 (V): CA 60.665 60.665 59.686 0.979 RESID 57 (V): H 7.473 7.473 7.421 0.052 RESID 58 (I): N 116.909 116.909 121.352 -4.443 RESID 58 (I): HA 4.875 4.875 5.093 -0.218 RESID 58 (I): C 175.410 175.410 175.220 0.190 RESID 58 (I): H 8.545 8.545 9.074 -0.529 RESID 59 (T): N 109.210 109.210 112.602 -3.392 RESID 59 (T): HA 4.619 4.619 4.659 -0.040 RESID 59 (T): C 176.379 176.379 174.810 1.569 RESID 59 (T): CA 59.842 59.842 60.180 -0.338 RESID 59 (T): H 8.694 8.694 9.061 -0.367 RESID 60 (K): N 121.466 121.466 121.683 -0.217 RESID 60 (K): HA 3.865 3.865 3.956 -0.091 RESID 60 (K): C 178.086 178.086 178.332 -0.246 RESID 60 (K): CA 60.857 60.857 60.454 0.403 RESID 60 (K): H 9.147 9.147 8.816 0.331 RESID 61 (D): N 117.243 117.243 118.406 -1.163 RESID 61 (D): HA 4.350 4.350 4.411 -0.061 RESID 61 (D): C 179.628 179.628 179.051 0.577 RESID 61 (D): CA 57.194 57.194 57.524 -0.330 RESID 61 (D): H 8.252 8.252 8.543 -0.291 RESID 62 (E): N 121.473 121.473 120.193 1.280 RESID 62 (E): HA 3.883 3.883 4.067 -0.184 RESID 62 (E): C 178.781 178.781 178.819 -0.038 RESID 62 (E): H 7.713 7.713 7.865 -0.152 RESID 63 (A): N 121.213 121.213 122.793 -1.580 RESID 63 (A): HA 3.894 3.894 3.953 -0.059 RESID 63 (A): C 180.801 180.801 179.766 1.035 RESID 63 (A): CA 55.104 55.104 55.687 -0.583 RESID 63 (A): H 8.564 8.564 8.397 0.167 RESID 64 (E): N 119.853 119.853 118.221 1.632 RESID 64 (E): HA 4.185 4.185 4.184 0.001 RESID 64 (E): C 177.889 177.889 178.925 -1.036 RESID 64 (E): CA 60.292 60.292 59.418 0.874 RESID 64 (E): H 8.423 8.423 8.389 0.034 RESID 65 (K): N 122.118 122.118 121.374 0.744 RESID 65 (K): C 179.896 179.896 179.009 0.887 RESID 65 (K): CA 59.688 59.688 59.646 0.042 RESID 65 (K): H 7.893 7.893 8.007 -0.114 RESID 66 (L): N 118.262 118.262 119.317 -1.055 RESID 66 (L): C 177.988 177.988 179.111 -1.123 RESID 66 (L): H 7.705 7.705 8.101 -0.396 RESID 67 (F): N 118.838 118.838 120.256 -1.418 RESID 67 (F): HA 5.268 5.268 4.311 0.957 RESID 67 (F): C 177.256 177.256 177.562 -0.306 RESID 67 (F): CA 59.689 59.689 60.976 -1.287 RESID 67 (F): H 8.060 8.060 8.473 -0.413 RESID 68 (N): N 117.691 117.691 117.401 0.290 RESID 68 (N): C 178.790 178.790 177.579 1.211 RESID 68 (N): H 8.473 8.473 8.578 -0.105 RESID 69 (Q): N 118.450 118.450 119.179 -0.729 RESID 69 (Q): C 178.971 178.971 178.462 0.509 RESID 69 (Q): H 7.788 7.788 8.099 -0.311 RESID 70 (D): N 123.108 123.108 120.956 2.152 RESID 70 (D): C 179.925 179.925 179.004 0.921 RESID 70 (D): H 8.857 8.857 8.480 0.377 RESID 71 (V): N 125.622 125.622 120.782 4.840 RESID 71 (V): HA 3.591 3.591 3.502 0.089 RESID 71 (V): C 177.173 177.173 177.565 -0.392 RESID 71 (V): CA 68.390 68.390 66.781 1.609 RESID 71 (V): H 9.017 9.017 8.391 0.626 RESID 72 (D): N 118.829 118.829 119.980 -1.151 RESID 72 (D): HA 4.353 4.353 4.247 0.106 RESID 72 (D): C 178.629 178.629 178.184 0.445 RESID 72 (D): CA 57.625 57.625 57.312 0.313 RESID 72 (D): H 7.605 7.605 8.152 -0.547 RESID 73 (A): N 119.829 119.829 121.709 -1.880 RESID 73 (A): HA 4.028 4.028 4.034 -0.006 RESID 73 (A): C 180.382 180.382 179.559 0.823 RESID 73 (A): CA 55.139 55.139 55.062 0.077 RESID 73 (A): H 8.344 8.344 8.258 0.086 RESID 74 (A): N 123.039 123.039 121.934 1.105 RESID 74 (A): HA 4.167 4.167 4.025 0.142 RESID 74 (A): C 179.701 179.701 179.568 0.133 RESID 74 (A): CA 54.671 54.671 54.813 -0.142 RESID 74 (A): H 7.877 7.877 7.727 0.150 RESID 75 (V): H 8.180 8.180 7.892 0.288 RESID 76 (R): N 117.752 117.752 119.362 -1.610 RESID 76 (R): HA 3.815 3.815 3.893 -0.078 RESID 76 (R): C 178.843 178.843 178.917 -0.074 RESID 76 (R): H 8.416 8.416 8.665 -0.249 RESID 77 (G): N 105.782 105.782 107.256 -1.474 RESID 77 (G): C 176.137 176.137 175.780 0.357 RESID 77 (G): CA 46.057 46.057 46.728 -0.671 RESID 77 (G): H 8.010 8.010 8.121 -0.111 RESID 78 (I): N 121.765 121.765 122.047 -0.282 RESID 78 (I): C 177.166 177.166 178.270 -1.104 RESID 78 (I): H 7.502 7.502 7.742 -0.240 RESID 79 (L): N 115.166 115.166 117.795 -2.629 RESID 79 (L): HA 3.827 3.827 4.017 -0.190 RESID 79 (L): C 178.804 178.804 178.115 0.689 RESID 79 (L): H 7.903 7.903 8.034 -0.131 RESID 80 (R): N 114.734 114.734 114.610 0.124 RESID 80 (R): HA 4.327 4.327 4.313 0.014 RESID 80 (R): C 175.118 175.118 175.791 -0.673 RESID 80 (R): H 7.707 7.707 7.644 0.063 RESID 81 (N): N 120.809 120.809 118.732 2.077 RESID 81 (N): C 174.581 174.581 175.219 -0.638 RESID 81 (N): H 7.498 7.498 7.508 -0.010 RESID 82 (A): N 127.902 127.902 129.605 -1.703 RESID 82 (A): HA 4.079 4.079 4.167 -0.088 RESID 82 (A): C 178.943 178.943 178.564 0.379 RESID 82 (A): CA 54.847 54.847 54.557 0.290 RESID 82 (A): H 8.849 8.849 8.972 -0.123 RESID 83 (K): N 114.166 114.166 117.381 -3.215 RESID 83 (K): HA 4.289 4.289 4.231 0.058 RESID 83 (K): C 177.907 177.907 178.630 -0.723 RESID 83 (K): CA 57.340 57.340 58.549 -1.209 RESID 83 (K): H 8.060 8.060 8.210 -0.150 RESID 84 (L): N 116.412 116.412 120.298 -3.886 RESID 84 (L): C 178.335 178.335 178.264 0.071 RESID 84 (L): H 7.531 7.531 8.452 -0.921 RESID 85 (K): N 121.080 121.080 120.630 0.450 RESID 85 (K): H 8.462 8.462 8.400 0.062 RESID 86 (P): C 179.959 179.959 179.198 0.761 RESID 87 (V): N 115.566 115.566 118.661 -3.095 RESID 87 (V): HA 3.744 3.744 3.750 -0.006 RESID 87 (V): C 178.545 178.545 178.235 0.310 RESID 87 (V): CA 65.504 65.504 66.266 -0.762 RESID 87 (V): H 6.893 6.893 7.275 -0.382 RESID 88 (Y): N 122.544 122.544 121.230 1.314 RESID 88 (Y): HA 3.899 3.899 4.094 -0.195 RESID 88 (Y): C 177.722 177.722 177.520 0.202 RESID 88 (Y): CA 62.861 62.861 62.104 0.757 RESID 88 (Y): H 8.457 8.457 8.670 -0.213 RESID 89 (D): N 117.217 117.217 116.608 0.609 RESID 89 (D): HA 4.321 4.321 4.354 -0.033 RESID 89 (D): C 177.849 177.849 178.955 -1.106 RESID 89 (D): H 9.103 9.103 8.901 0.202 RESID 90 (S): N 113.279 113.279 114.473 -1.194 RESID 90 (S): HA 4.424 4.424 4.349 0.075 RESID 90 (S): C 174.362 174.362 174.954 -0.592 RESID 90 (S): CA 59.655 59.655 59.645 0.010 RESID 90 (S): H 7.365 7.365 7.664 -0.299 RESID 91 (L): N 123.395 123.395 123.624 -0.229 RESID 91 (L): HA 4.424 4.424 4.483 -0.059 RESID 91 (L): C 176.268 176.268 176.558 -0.290 RESID 91 (L): H 7.458 7.458 7.363 0.095 RESID 92 (D): N 115.456 115.456 121.173 -5.717 RESID 92 (D): HA 4.623 4.623 4.469 0.154 RESID 92 (D): C 175.560 175.560 176.761 -1.201 RESID 92 (D): CA 52.176 52.176 53.869 -1.693 RESID 92 (D): H 7.401 7.401 8.387 -0.986 RESID 93 (A): N 119.761 119.761 122.085 -2.324 RESID 93 (A): HA 3.797 3.797 4.038 -0.241 RESID 93 (A): C 179.896 179.896 179.746 0.150 RESID 93 (A): H 8.687 8.687 8.534 0.153 RESID 94 (V): N 118.785 118.785 118.198 0.587 RESID 94 (V): C 177.307 177.307 177.849 -0.542 RESID 94 (V): CA 65.945 65.945 65.773 0.172 RESID 94 (V): H 7.822 7.822 7.582 0.240 RESID 95 (R): N 119.046 119.046 118.652 0.394 RESID 95 (R): HA 3.579 3.579 3.640 -0.061 RESID 95 (R): C 178.424 178.424 178.713 -0.289 RESID 95 (R): H 7.766 7.766 8.099 -0.333 RESID 96 (R): N 118.034 118.034 119.578 -1.544 RESID 96 (R): C 177.930 177.930 178.390 -0.460 RESID 96 (R): H 8.629 8.629 8.383 0.246 RESID 97 (A): N 119.949 119.949 121.315 -1.366 RESID 97 (A): HA 4.068 4.068 4.002 0.066 RESID 97 (A): C 178.702 178.702 178.969 -0.267 RESID 97 (A): CA 55.368 55.368 55.054 0.314 RESID 97 (A): H 7.028 7.028 7.440 -0.412 RESID 98 (A): N 118.852 118.852 121.105 -2.253 RESID 98 (A): C 177.525 177.525 179.040 -1.515 RESID 98 (A): CA 55.322 55.322 54.554 0.768 RESID 98 (A): H 7.200 7.200 7.201 -0.001 RESID 99 (A): N 119.728 119.728 121.003 -1.275 RESID 99 (A): HA 3.534 3.534 3.905 -0.371 RESID 99 (A): CA 55.596 55.596 55.150 0.446 RESID 99 (A): H 7.795 7.795 7.643 0.152 RESID 100 (I): N 116.243 116.243 117.569 -1.326 RESID 100 (I): HA 3.451 3.451 3.655 -0.204 RESID 100 (I): C 176.994 176.994 177.337 -0.343 RESID 100 (I): H 8.093 8.093 8.215 -0.122 RESID 101 (N): N 116.433 116.433 118.032 -1.599 RESID 101 (N): HA 4.258 4.258 4.455 -0.197 RESID 101 (N): C 177.449 177.449 177.947 -0.498 RESID 101 (N): CA 56.826 56.826 56.217 0.609 RESID 101 (N): H 8.097 8.097 7.892 0.205 RESID 102 (M): N 113.936 113.936 118.029 -4.093 RESID 102 (M): HA 3.657 3.657 4.261 -0.604 RESID 102 (M): CA 61.050 61.050 58.008 3.042 RESID 102 (M): H 7.719 7.719 7.942 -0.223 RESID 103 (V): N 105.507 105.507 117.031 -11.524 RESID 103 (V): C 175.510 175.510 175.666 -0.156 RESID 103 (V): CA 61.665 61.665 62.293 -0.628 RESID 103 (V): H 7.320 7.320 7.489 -0.169 RESID 104 (F): N 126.466 126.466 122.980 3.486 RESID 104 (F): C 176.939 176.939 174.394 2.545 RESID 104 (F): H 7.877 7.877 7.537 0.340 RESID 105 (Q): N 119.920 119.920 120.335 -0.415 RESID 105 (Q): C 174.943 174.943 175.296 -0.353 RESID 105 (Q): H 8.540 8.540 8.430 0.110 RESID 106 (M): N 117.242 117.242 119.309 -2.067 RESID 106 (M): HA 4.146 4.146 4.494 -0.348 RESID 106 (M): C 177.126 177.126 176.374 0.752 RESID 106 (M): CA 54.786 54.786 56.019 -1.233 RESID 106 (M): H 8.869 8.869 8.670 0.199 RESID 107 (G): N 107.963 107.963 105.269 2.694 RESID 107 (G): C 174.858 174.858 173.852 1.006 RESID 107 (G): CA 46.098 46.098 44.450 1.648 RESID 107 (G): H 7.819 7.819 7.535 0.284 RESID 108 (E): N 122.988 122.988 120.896 2.092 RESID 108 (E): C 179.500 179.500 178.182 1.318 RESID 108 (E): H 8.778 8.778 8.866 -0.088 RESID 109 (T): N 112.024 112.024 115.367 -3.343 RESID 109 (T): HA 4.193 4.193 4.173 0.020 RESID 109 (T): C 178.149 178.149 176.791 1.358 RESID 109 (T): CA 65.018 65.018 67.236 -2.217 RESID 109 (T): H 8.617 8.617 8.418 0.199 RESID 110 (G): N 116.155 116.155 110.034 6.121 RESID 110 (G): C 175.727 175.727 175.824 -0.097 RESID 110 (G): H 8.631 8.631 8.258 0.373 RESID 111 (V): N 120.428 120.428 122.521 -2.093 RESID 111 (V): HA 3.636 3.636 3.612 0.024 RESID 111 (V): C 179.055 179.055 177.762 1.293 RESID 111 (V): CA 67.128 67.128 66.325 0.803 RESID 111 (V): H 8.073 8.073 7.854 0.219 RESID 112 (A): N 124.050 124.050 122.362 1.688 RESID 112 (A): HA 4.215 4.215 4.072 0.143 RESID 112 (A): C 180.059 180.059 179.716 0.343 RESID 112 (A): CA 55.420 55.420 55.258 0.162 RESID 112 (A): H 8.297 8.297 8.411 -0.114 RESID 113 (G): N 105.820 105.820 106.106 -0.286 RESID 113 (G): C 175.656 175.656 176.105 -0.449 RESID 113 (G): CA 47.018 47.018 46.472 0.546 RESID 113 (G): H 8.218 8.218 8.318 -0.100 RESID 114 (F): N 122.441 122.441 122.873 -0.432 RESID 114 (F): HA 4.208 4.208 4.342 -0.134 RESID 114 (F): C 177.316 177.316 177.165 0.151 RESID 114 (F): CA 59.874 59.874 59.082 0.792 RESID 114 (F): H 8.111 8.111 8.097 0.014 RESID 115 (T): N 114.602 114.602 114.954 -0.352 RESID 115 (T): C 176.611 176.611 176.465 0.146 RESID 115 (T): CA 66.636 66.636 67.077 -0.441 RESID 115 (T): H 8.378 8.378 8.307 0.071 RESID 116 (N): N 119.071 119.071 117.560 1.511 RESID 116 (N): H 8.276 8.276 7.834 0.442 RESID 117 (S): C 174.833 174.833 175.621 -0.788 RESID 118 (L): N 121.114 121.114 123.199 -2.085 RESID 118 (L): HA 4.172 4.172 3.552 0.620 RESID 118 (L): C 177.954 177.954 178.412 -0.458 RESID 118 (L): H 7.336 7.336 7.318 0.018 RESID 119 (R): N 117.315 117.315 118.277 -0.962 RESID 119 (R): HA 4.051 4.051 3.899 0.152 RESID 119 (R): C 178.720 178.720 178.225 0.495 RESID 119 (R): CA 58.621 58.621 59.240 -0.619 RESID 119 (R): H 8.329 8.329 7.769 0.560 RESID 120 (M): N 115.507 115.507 117.938 -2.431 RESID 120 (M): HA 3.969 3.969 4.112 -0.143 RESID 120 (M): C 178.161 178.161 178.767 -0.606 RESID 120 (M): CA 59.029 59.029 57.630 1.399 RESID 120 (M): H 7.408 7.408 7.975 -0.567 RESID 121 (L): N 117.639 117.639 119.080 -1.441 RESID 121 (L): HA 3.853 3.853 3.942 -0.089 RESID 121 (L): C 179.852 179.852 179.701 0.151 RESID 121 (L): H 7.681 7.681 8.353 -0.672 RESID 122 (Q): N 120.423 120.423 119.563 0.860 RESID 122 (Q): HA 3.945 3.945 4.021 -0.076 RESID 122 (Q): C 176.976 176.976 177.778 -0.802 RESID 122 (Q): CA 59.390 59.390 58.222 1.168 RESID 122 (Q): H 8.689 8.689 8.067 0.622 RESID 123 (Q): N 113.631 113.631 115.599 -1.968 RESID 123 (Q): HA 4.072 4.072 4.207 -0.135 RESID 123 (Q): C 174.455 174.455 175.084 -0.629 RESID 123 (Q): CA 55.180 55.180 55.563 -0.383 RESID 123 (Q): H 7.251 7.251 7.404 -0.153 RESID 124 (K): N 114.745 114.745 114.465 0.280 RESID 124 (K): C 174.910 174.910 175.136 -0.226 RESID 124 (K): H 7.291 7.291 7.374 -0.083 RESID 125 (R): N 119.533 119.533 118.691 0.842 RESID 125 (R): HA 4.237 4.237 4.179 0.058 RESID 125 (R): C 177.182 177.182 176.356 0.826 RESID 125 (R): CA 54.186 54.186 54.538 -0.352 RESID 125 (R): H 7.715 7.715 7.790 -0.075 RESID 126 (W): N 119.232 119.232 123.551 -4.319 RESID 126 (W): C 178.891 178.891 177.727 1.164 RESID 126 (W): H 6.888 6.888 7.443 -0.555 RESID 127 (D): N 116.481 116.481 117.682 -1.201 RESID 127 (D): HA 4.416 4.416 4.409 0.007 RESID 127 (D): C 178.854 178.854 178.551 0.303 RESID 127 (D): CA 57.690 57.690 57.992 -0.302 RESID 127 (D): H 8.548 8.548 8.859 -0.311 RESID 128 (E): N 120.565 120.565 120.265 0.300 RESID 128 (E): HA 3.953 3.953 4.027 -0.074 RESID 128 (E): C 179.945 179.945 178.262 1.683 RESID 128 (E): CA 59.556 59.556 59.079 0.477 RESID 128 (E): H 8.311 8.311 8.393 -0.082 RESID 129 (A): N 122.262 122.262 122.329 -0.067 RESID 129 (A): HA 4.008 4.008 3.915 0.093 RESID 129 (A): C 178.673 178.673 179.370 -0.697 RESID 129 (A): H 8.630 8.630 8.574 0.056 RESID 130 (A): N 119.515 119.515 121.213 -1.698 RESID 130 (A): C 179.789 179.789 179.670 0.119 RESID 130 (A): CA 55.691 55.691 55.173 0.518 RESID 130 (A): H 8.263 8.263 8.074 0.189 RESID 131 (V): N 117.584 117.584 119.012 -1.428 RESID 131 (V): HA 3.579 3.579 3.412 0.167 RESID 131 (V): C 178.341 178.341 178.136 0.205 RESID 131 (V): CA 66.122 66.122 66.894 -0.772 RESID 131 (V): H 7.883 7.883 8.260 -0.377 RESID 132 (N): N 118.267 118.267 118.656 -0.389 RESID 132 (N): HA 4.328 4.328 4.454 -0.126 RESID 132 (N): C 178.969 178.969 178.162 0.807 RESID 132 (N): CA 56.825 56.825 56.263 0.562 RESID 133 (L): N 121.157 121.157 120.080 1.077 RESID 133 (L): C 179.658 179.658 179.728 -0.070 RESID 133 (L): H 8.868 8.868 8.035 0.833 RESID 134 (A): N 121.551 121.551 122.878 -1.327 RESID 134 (A): C 177.027 177.027 178.186 -1.159 RESID 134 (A): H 7.720 7.720 8.084 -0.364 RESID 135 (K): N 115.144 115.144 114.690 0.454 RESID 135 (K): HA 4.407 4.407 4.243 0.164 RESID 135 (K): C 176.809 176.809 176.399 0.410 RESID 135 (K): CA 55.912 55.912 56.422 -0.510 RESID 135 (K): H 7.276 7.276 7.869 -0.593 RESID 136 (S): N 115.694 115.694 116.106 -0.412 RESID 136 (S): HA 4.427 4.427 4.628 -0.201 RESID 136 (S): C 174.351 174.351 175.788 -1.437 RESID 136 (S): CA 58.922 58.922 57.939 0.983 RESID 136 (S): H 7.550 7.550 7.626 -0.076 RESID 137 (R): N 122.410 122.410 124.263 -1.853 RESID 137 (R): HA 4.248 4.248 4.133 0.115 RESID 137 (R): C 178.462 178.462 177.992 0.470 RESID 137 (R): CA 58.567 58.567 60.050 -1.483 RESID 137 (R): H 8.694 8.694 8.946 -0.252 RESID 138 (W): N 119.884 119.884 121.326 -1.442 RESID 138 (W): HA 4.182 4.182 4.382 -0.200 RESID 138 (W): C 175.710 175.710 177.839 -2.129 RESID 138 (W): CA 62.100 62.100 61.495 0.605 RESID 138 (W): H 8.476 8.476 8.579 -0.103 RESID 139 (Y): N 118.715 118.715 118.721 -0.006 RESID 139 (Y): HA 3.000 3.000 3.651 -0.651 RESID 139 (Y): C 175.701 175.701 177.030 -1.329 RESID 139 (Y): CA 60.196 60.196 61.074 -0.878 RESID 139 (Y): H 7.851 7.851 7.802 0.049 RESID 140 (N): N 111.811 111.811 117.058 -5.247 RESID 140 (N): C 176.521 176.521 177.274 -0.753 RESID 141 (Q): N 117.421 117.421 117.245 0.176 RESID 141 (Q): C 176.598 176.598 176.367 0.231 RESID 141 (Q): H 7.779 7.779 7.851 -0.072 RESID 142 (T): N 111.422 111.422 109.783 1.639 RESID 142 (T): H 7.046 7.046 7.306 -0.260 RESID 143 (P): HA 3.944 3.944 3.221 0.723 RESID 143 (P): C 178.463 178.463 177.782 0.681 RESID 144 (N): N 116.489 116.489 115.032 1.457 RESID 144 (N): C 177.480 177.480 177.413 0.067 RESID 144 (N): CA 56.104 56.104 56.318 -0.214 RESID 144 (N): H 8.194 8.194 8.573 -0.379 RESID 145 (R): N 121.900 121.900 120.474 1.426 RESID 145 (R): HA 3.902 3.902 4.014 -0.112 RESID 145 (R): C 176.937 176.937 178.023 -1.086 RESID 145 (R): CA 57.561 57.561 58.996 -1.435 RESID 145 (R): H 7.854 7.854 8.191 -0.337 RESID 146 (A): N 119.119 119.119 121.688 -2.569 RESID 146 (A): HA 3.985 3.985 3.768 0.217 RESID 146 (A): C 179.367 179.367 178.854 0.513 RESID 146 (A): CA 55.286 55.286 55.003 0.283 RESID 146 (A): H 8.439 8.439 8.210 0.229 RESID 147 (K): N 116.600 116.600 119.069 -2.469 RESID 147 (K): C 180.052 180.052 178.933 1.119 RESID 147 (K): CA 60.644 60.644 59.967 0.677 RESID 147 (K): H 8.066 8.066 8.268 -0.202 RESID 148 (R): N 119.327 119.327 118.843 0.484 RESID 148 (R): HA 3.774 3.774 3.946 -0.172 RESID 148 (R): C 180.211 180.211 179.006 1.205 RESID 148 (R): CA 60.416 60.416 59.340 1.076 RESID 148 (R): H 7.489 7.489 7.581 -0.092 RESID 149 (V): N 125.204 125.204 120.548 4.656 RESID 149 (V): HA 3.389 3.389 3.815 -0.426 RESID 149 (V): C 178.523 178.523 178.368 0.155 RESID 149 (V): CA 68.295 68.295 66.680 1.615 RESID 149 (V): H 8.876 8.876 7.793 1.083 RESID 150 (I): N 121.036 121.036 121.080 -0.044 RESID 150 (I): HA 3.893 3.893 4.018 -0.125 RESID 150 (I): C 178.541 178.541 178.323 0.218 RESID 150 (I): H 9.322 9.322 8.995 0.327 RESID 151 (T): N 117.932 117.932 116.823 1.109 RESID 151 (T): C 176.418 176.418 176.574 -0.156 RESID 151 (T): CA 67.495 67.495 67.663 -0.168 RESID 151 (T): H 8.382 8.382 8.555 -0.173 RESID 152 (T): N 121.769 121.769 119.772 1.997 RESID 152 (T): HA 4.117 4.117 4.202 -0.085 RESID 152 (T): C 176.328 176.328 176.314 0.014 RESID 152 (T): CA 67.646 67.646 66.898 0.748 RESID 152 (T): H 7.982 7.982 7.796 0.186 RESID 153 (F): N 120.509 120.509 121.265 -0.756 RESID 153 (F): C 177.848 177.848 177.412 0.436 RESID 153 (F): H 8.410 8.410 8.277 0.133 RESID 154 (R): N 117.947 117.947 119.637 -1.690 RESID 154 (R): C 178.389 178.389 178.497 -0.108 RESID 154 (R): CA 59.772 59.772 59.917 -0.145 RESID 154 (R): H 8.733 8.733 8.446 0.287 RESID 155 (T): N 105.055 105.055 108.844 -3.789 RESID 155 (T): HA 4.235 4.235 4.302 -0.067 RESID 155 (T): C 176.705 176.705 175.765 0.940 RESID 155 (T): CA 62.225 62.225 62.127 0.098 RESID 155 (T): H 8.219 8.219 7.916 0.303 RESID 156 (G): N 111.712 111.712 112.337 -0.625 RESID 156 (G): C 172.901 172.901 174.181 -1.280 RESID 156 (G): H 8.500 8.500 8.024 0.476 RESID 157 (T): N 108.367 108.367 110.526 -2.159 RESID 157 (T): HA 4.646 4.646 4.380 0.266 RESID 157 (T): C 174.042 174.042 173.023 1.019 RESID 157 (T): CA 58.745 58.745 59.413 -0.667 RESID 157 (T): H 7.568 7.568 7.264 0.304 RESID 158 (W): N 117.864 117.864 119.658 -1.794 RESID 158 (W): HA 5.024 5.024 4.934 0.091 RESID 158 (W): C 178.088 178.088 176.840 1.248 RESID 158 (W): CA 56.138 56.138 56.448 -0.310 RESID 158 (W): H 8.512 8.512 8.610 -0.098 RESID 159 (D): N 119.522 119.522 122.110 -2.588 RESID 159 (D): HA 4.196 4.196 4.460 -0.264 RESID 159 (D): C 177.430 177.430 178.071 -0.641 RESID 159 (D): CA 58.658 58.658 57.606 1.052 RESID 159 (D): H 7.972 7.972 7.810 0.162 RESID 160 (A): N 119.939 119.939 121.167 -1.228 RESID 160 (A): HA 4.173 4.173 4.181 -0.008 RESID 160 (A): C 177.293 177.293 177.932 -0.639 RESID 160 (A): CA 53.580 53.580 53.659 -0.079 RESID 160 (A): H 9.143 9.143 8.344 0.799 RESID 161 (Y): N 113.613 113.613 113.344 0.269 RESID 161 (Y): C 175.078 175.078 177.427 -2.349 RESID 161 (Y): H 8.071 8.071 8.016 0.055 RESID 162 (K): N 119.559 119.559 120.357 -0.798 RESID 162 (K): C 176.124 176.124 177.876 -1.752 RESID 162 (K): H 7.266 7.266 7.670 -0.404 RESID 163 (N): N 116.663 116.663 115.962 0.701 RESID 163 (N): HA 4.527 4.527 4.681 -0.154 RESID 163 (N): C 173.671 173.671 175.325 -1.654 RESID 163 (N): CA 54.041 54.041 53.504 0.537 RESID 163 (N): H 8.629 8.629 8.407 0.222 N HA C CA CB H RESID 3 (I): -3.413 ----- -2.408 ----- ----- 0.387 RESID 4 (F): 2.938 -0.127 -0.904 -1.673 ----- -0.741 RESID 5 (E): -1.364 -0.066 -0.769 -0.385 ----- -0.707 RESID 6 (M): -2.762 -0.558 -0.919 -0.597 ----- ----- RESID 7 (L): -2.224 -0.023 -0.256 ----- ----- -0.198 RESID 8 (R): 0.527 -0.294 1.349 ----- ----- -0.008 RESID 9 (I): 2.352 -0.295 0.098 ----- ----- -0.350 RESID 10 (D): -0.126 ----- -0.278 1.324 ----- 0.016 RESID 11 (E): -0.718 -0.017 0.699 -0.533 ----- 0.543 RESID 12 (G): 0.692 ----- -1.891 ----- ----- ----- RESID 13 (L): -4.165 ----- 0.491 ----- ----- -0.441 RESID 14 (R): 1.358 0.011 -0.007 -0.799 ----- 0.047 RESID 15 (L): 1.624 ----- -2.319 ----- ----- 0.160 RESID 16 (K): -4.369 0.163 -0.646 -0.612 ----- -0.192 RESID 17 (I): -5.656 -0.156 -1.715 ----- ----- -0.699 RESID 18 (Y): 1.739 0.001 -0.815 -0.003 ----- 0.303 RESID 19 (K): 1.675 0.015 -0.155 0.025 ----- -0.068 RESID 20 (D): 0.368 -0.172 -0.168 -0.446 ----- -0.298 RESID 21 (T): 0.826 -0.073 0.114 0.261 ----- -0.569 RESID 22 (E): -0.033 -0.057 -0.835 0.399 ----- ----- RESID 23 (G): 0.080 ----- -0.547 ----- ----- 0.037 RESID 24 (Y): 1.079 0.442 1.866 -1.751 ----- 0.130 RESID 25 (Y): -0.589 0.005 -0.972 -0.177 ----- -0.149 RESID 26 (T): 2.510 ----- -1.896 -0.437 ----- 0.331 RESID 27 (I): -0.213 0.122 -2.039 ----- ----- 0.314 RESID 28 (G): -0.771 ----- 0.525 ----- ----- -0.213 RESID 29 (I): 9.183 ----- -0.005 ----- ----- 1.611 RESID 30 (G): -4.756 ----- -1.098 0.591 ----- -0.237 RESID 31 (H): -4.578 -0.214 -1.489 1.596 ----- -0.108 RESID 32 (L): 3.273 ----- 0.868 ----- ----- -0.994 RESID 33 (L): -0.486 0.123 -0.937 ----- ----- 0.298 RESID 34 (T): 0.705 0.073 -0.676 -1.319 ----- -0.114 RESID 35 (K): 2.313 ----- -0.020 ----- ----- 0.298 RESID 36 (S): 1.773 ----- ----- ----- ----- 0.956 RESID 37 (P): ----- 0.310 0.236 -0.207 ----- ----- RESID 38 (S): 0.169 0.158 -0.902 -0.370 ----- 0.461 RESID 39 (L): 2.579 0.092 0.891 ----- ----- 0.168 RESID 40 (N): -0.729 ----- 0.846 ----- ----- 0.062 RESID 41 (A): 0.941 0.216 0.990 -0.214 ----- 0.157 RESID 42 (A): -0.326 -0.135 -0.631 0.328 ----- -0.265 RESID 43 (K): -1.027 ----- -1.206 ----- ----- 0.149 RESID 44 (S): -1.427 ----- 1.348 0.312 ----- -0.218 RESID 45 (E): -1.125 0.078 0.218 -0.492 ----- ----- RESID 46 (L): 0.353 ----- -1.002 ----- ----- -0.012 RESID 47 (D): 0.373 ----- 1.915 -0.151 ----- 0.228 RESID 48 (K): 0.851 -0.052 -0.061 0.236 ----- -0.137 RESID 49 (A): -0.905 -0.054 0.275 -0.184 ----- -0.043 RESID 50 (I): -1.099 0.029 0.048 ----- ----- 0.669 RESID 51 (G): -0.584 ----- -0.046 ----- ----- 0.001 RESID 52 (R): -1.058 0.044 -1.073 ----- ----- 0.025 RESID 53 (N): -5.038 ----- 0.436 ----- ----- -0.411 RESID 54 (T): 1.542 -0.196 2.621 2.858 ----- 0.315 RESID 55 (N): 1.720 ----- 0.115 ----- ----- 1.136 RESID 56 (G): -5.339 ----- -0.777 ----- ----- 0.875 RESID 57 (V): 1.743 -0.170 0.008 0.979 ----- 0.052 RESID 58 (I): -4.443 -0.218 0.190 ----- ----- -0.529 RESID 59 (T): -3.392 -0.040 1.569 -0.338 ----- -0.367 RESID 60 (K): -0.217 -0.091 -0.246 0.403 ----- 0.331 RESID 61 (D): -1.163 -0.061 0.577 -0.330 ----- -0.291 RESID 62 (E): 1.280 -0.184 -0.038 ----- ----- -0.152 RESID 63 (A): -1.580 -0.059 1.035 -0.583 ----- 0.167 RESID 64 (E): 1.632 0.001 -1.036 0.874 ----- 0.034 RESID 65 (K): 0.744 ----- 0.887 0.042 ----- -0.114 RESID 66 (L): -1.055 ----- -1.123 ----- ----- -0.396 RESID 67 (F): -1.418 0.957 -0.306 -1.287 ----- -0.413 RESID 68 (N): 0.290 ----- 1.211 ----- ----- -0.105 RESID 69 (Q): -0.729 ----- 0.509 ----- ----- -0.311 RESID 70 (D): 2.152 ----- 0.921 ----- ----- 0.377 RESID 71 (V): 4.840 0.089 -0.392 1.609 ----- 0.626 RESID 72 (D): -1.151 0.106 0.445 0.313 ----- -0.547 RESID 73 (A): -1.880 -0.006 0.823 0.077 ----- 0.086 RESID 74 (A): 1.105 0.142 0.133 -0.142 ----- 0.150 RESID 75 (V): ----- ----- ----- ----- ----- 0.288 RESID 76 (R): -1.610 -0.078 -0.074 ----- ----- -0.249 RESID 77 (G): -1.474 ----- 0.357 -0.671 ----- -0.111 RESID 78 (I): -0.282 ----- -1.104 ----- ----- -0.240 RESID 79 (L): -2.629 -0.190 0.689 ----- ----- -0.131 RESID 80 (R): 0.124 0.014 -0.673 ----- ----- 0.063 RESID 81 (N): 2.077 ----- -0.638 ----- ----- -0.010 RESID 82 (A): -1.703 -0.088 0.379 0.290 ----- -0.123 RESID 83 (K): -3.215 0.058 -0.723 -1.209 ----- -0.150 RESID 84 (L): -3.886 ----- 0.071 ----- ----- -0.921 RESID 85 (K): 0.450 ----- ----- ----- ----- 0.062 RESID 86 (P): ----- ----- 0.761 ----- ----- ----- RESID 87 (V): -3.095 -0.006 0.310 -0.762 ----- -0.382 RESID 88 (Y): 1.314 -0.195 0.202 0.757 ----- -0.213 RESID 89 (D): 0.609 -0.033 -1.106 ----- ----- 0.202 RESID 90 (S): -1.194 0.075 -0.592 0.010 ----- -0.299 RESID 91 (L): -0.229 -0.059 -0.290 ----- ----- 0.095 RESID 92 (D): -5.717 0.154 -1.201 -1.693 ----- -0.986 RESID 93 (A): -2.324 -0.241 0.150 ----- ----- 0.153 RESID 94 (V): 0.587 ----- -0.542 0.172 ----- 0.240 RESID 95 (R): 0.394 -0.061 -0.289 ----- ----- -0.333 RESID 96 (R): -1.544 ----- -0.460 ----- ----- 0.246 RESID 97 (A): -1.366 0.066 -0.267 0.314 ----- -0.412 RESID 98 (A): -2.253 ----- -1.515 0.768 ----- -0.001 RESID 99 (A): -1.275 -0.371 ----- 0.446 ----- 0.152 RESID 100 (I): -1.326 -0.204 -0.343 ----- ----- -0.122 RESID 101 (N): -1.599 -0.197 -0.498 0.609 ----- 0.205 RESID 102 (M): -4.093 -0.604 ----- 3.042 ----- -0.223 RESID 103 (V): -11.524 ----- -0.156 -0.628 ----- -0.169 RESID 104 (F): 3.486 ----- 2.545 ----- ----- 0.340 RESID 105 (Q): -0.415 ----- -0.353 ----- ----- 0.110 RESID 106 (M): -2.067 -0.348 0.752 -1.233 ----- 0.199 RESID 107 (G): 2.694 ----- 1.006 1.648 ----- 0.284 RESID 108 (E): 2.092 ----- 1.318 ----- ----- -0.088 RESID 109 (T): -3.343 0.020 1.358 -2.217 ----- 0.199 RESID 110 (G): 6.121 ----- -0.097 ----- ----- 0.373 RESID 111 (V): -2.093 0.024 1.293 0.803 ----- 0.219 RESID 112 (A): 1.688 0.143 0.343 0.162 ----- -0.114 RESID 113 (G): -0.286 ----- -0.449 0.546 ----- -0.100 RESID 114 (F): -0.432 -0.134 0.151 0.792 ----- 0.014 RESID 115 (T): -0.352 ----- 0.146 -0.441 ----- 0.071 RESID 116 (N): 1.511 ----- ----- ----- ----- 0.442 RESID 117 (S): ----- ----- -0.788 ----- ----- ----- RESID 118 (L): -2.085 0.620 -0.458 ----- ----- 0.018 RESID 119 (R): -0.962 0.152 0.495 -0.619 ----- 0.560 RESID 120 (M): -2.431 -0.143 -0.606 1.399 ----- -0.567 RESID 121 (L): -1.441 -0.089 0.151 ----- ----- -0.672 RESID 122 (Q): 0.860 -0.076 -0.802 1.168 ----- 0.622 RESID 123 (Q): -1.968 -0.135 -0.629 -0.383 ----- -0.153 RESID 124 (K): 0.280 ----- -0.226 ----- ----- -0.083 RESID 125 (R): 0.842 0.058 0.826 -0.352 ----- -0.075 RESID 126 (W): -4.319 ----- 1.164 ----- ----- -0.555 RESID 127 (D): -1.201 0.007 0.303 -0.302 ----- -0.311 RESID 128 (E): 0.300 -0.074 1.683 0.477 ----- -0.082 RESID 129 (A): -0.067 0.093 -0.697 ----- ----- 0.056 RESID 130 (A): -1.698 ----- 0.119 0.518 ----- 0.189 RESID 131 (V): -1.428 0.167 0.205 -0.772 ----- -0.377 RESID 132 (N): -0.389 -0.126 0.807 0.562 ----- ----- RESID 133 (L): 1.077 ----- -0.070 ----- ----- 0.833 RESID 134 (A): -1.327 ----- -1.159 ----- ----- -0.364 RESID 135 (K): 0.454 0.164 0.410 -0.510 ----- -0.593 RESID 136 (S): -0.412 -0.201 -1.437 0.983 ----- -0.076 RESID 137 (R): -1.853 0.115 0.470 -1.483 ----- -0.252 RESID 138 (W): -1.442 -0.200 -2.129 0.605 ----- -0.103 RESID 139 (Y): -0.006 -0.651 -1.329 -0.878 ----- 0.049 RESID 140 (N): -5.247 ----- -0.753 ----- ----- ----- RESID 141 (Q): 0.176 ----- 0.231 ----- ----- -0.072 RESID 142 (T): 1.639 ----- ----- ----- ----- -0.260 RESID 143 (P): ----- 0.723 0.681 ----- ----- ----- RESID 144 (N): 1.457 ----- 0.067 -0.214 ----- -0.379 RESID 145 (R): 1.426 -0.112 -1.086 -1.435 ----- -0.337 RESID 146 (A): -2.569 0.217 0.513 0.283 ----- 0.229 RESID 147 (K): -2.469 ----- 1.119 0.677 ----- -0.202 RESID 148 (R): 0.484 -0.172 1.205 1.076 ----- -0.092 RESID 149 (V): 4.656 -0.426 0.155 1.615 ----- 1.083 RESID 150 (I): -0.044 -0.125 0.218 ----- ----- 0.327 RESID 151 (T): 1.109 ----- -0.156 -0.168 ----- -0.173 RESID 152 (T): 1.997 -0.085 0.014 0.748 ----- 0.186 RESID 153 (F): -0.756 ----- 0.436 ----- ----- 0.133 RESID 154 (R): -1.690 ----- -0.108 -0.145 ----- 0.287 RESID 155 (T): -3.789 -0.067 0.940 0.098 ----- 0.303 RESID 156 (G): -0.625 ----- -1.280 ----- ----- 0.476 RESID 157 (T): -2.159 0.266 1.019 -0.667 ----- 0.304 RESID 158 (W): -1.794 0.091 1.248 -0.310 ----- -0.098 RESID 159 (D): -2.588 -0.264 -0.641 1.052 ----- 0.162 RESID 160 (A): -1.228 -0.008 -0.639 -0.079 ----- 0.799 RESID 161 (Y): 0.269 ----- -2.349 ----- ----- 0.055 RESID 162 (K): -0.798 ----- -1.752 ----- ----- -0.404 RESID 163 (N): 0.701 -0.154 -1.654 0.537 ----- 0.222 DATA CS_STAT_INFO N RMS: 2.475 ppm Count: 157 Average Difference: 0.560 +/- 2.418 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 108 Average Difference: 0.007 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.954 ppm Count: 154 Average Difference: 0.092 +/- 0.953 ppm DATA CS_STAT_INFO CA RMS: 0.913 ppm Count: 93 Average Difference: -0.049 +/- 0.917 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 152 Average Difference: 0.004 +/- 0.400 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (N): N 115.717 115.717 119.815 -4.098 RESID 2 (N): HA 4.511 4.511 4.572 -0.061 RESID 2 (N): CA 52.425 52.425 52.049 0.376 RESID 2 (N): H 6.884 6.884 7.740 -0.856 RESID 3 (I): N 116.556 116.556 119.947 -3.391 RESID 3 (I): C 174.025 174.025 176.417 -2.392 RESID 3 (I): H 8.891 8.891 8.487 0.404 RESID 4 (F): N 121.687 121.687 118.783 2.904 RESID 4 (F): HA 4.078 4.078 4.177 -0.099 RESID 4 (F): C 177.177 177.177 178.069 -0.892 RESID 4 (F): CA 60.599 60.599 62.330 -1.731 RESID 4 (F): H 7.295 7.295 8.001 -0.706 RESID 5 (E): N 118.203 118.203 119.566 -1.363 RESID 5 (E): HA 3.841 3.841 3.912 -0.071 RESID 5 (E): C 178.279 178.279 179.040 -0.761 RESID 5 (E): CA 58.776 58.776 59.171 -0.395 RESID 5 (E): H 7.886 7.886 8.603 -0.717 RESID 6 (M): N 118.175 118.175 120.958 -2.783 RESID 6 (M): HA 3.243 3.243 3.808 -0.565 RESID 6 (M): C 177.116 177.116 178.064 -0.948 RESID 6 (M): CA 58.652 58.652 59.270 -0.618 RESID 7 (L): N 116.108 116.108 118.426 -2.318 RESID 7 (L): HA 3.954 3.954 3.966 -0.012 RESID 7 (L): C 178.529 178.529 178.738 -0.209 RESID 7 (L): H 8.029 8.029 8.231 -0.202 RESID 8 (R): N 120.650 120.650 120.106 0.544 RESID 8 (R): HA 3.563 3.563 3.844 -0.281 RESID 8 (R): C 180.117 180.117 178.761 1.356 RESID 8 (R): H 8.121 8.121 8.131 -0.010 RESID 9 (I): N 120.885 120.885 118.687 2.198 RESID 9 (I): HA 3.487 3.487 3.767 -0.280 RESID 9 (I): C 177.395 177.395 177.358 0.037 RESID 9 (I): H 7.619 7.619 7.970 -0.351 RESID 10 (D): N 117.684 117.684 117.846 -0.162 RESID 10 (D): C 177.857 177.857 178.342 -0.485 RESID 10 (D): CA 58.262 58.262 56.991 1.271 RESID 10 (D): H 8.012 8.012 7.988 0.024 RESID 11 (E): N 115.103 115.103 116.144 -1.041 RESID 11 (E): HA 4.548 4.548 4.552 -0.004 RESID 11 (E): C 178.204 178.204 177.063 1.141 RESID 11 (E): CA 55.407 55.407 55.647 -0.240 RESID 11 (E): H 8.837 8.837 8.320 0.517 RESID 12 (G): N 109.255 109.255 108.546 0.709 RESID 12 (G): C 170.041 170.041 171.926 -1.885 RESID 13 (L): N 117.280 117.280 121.458 -4.178 RESID 13 (L): C 175.609 175.609 175.114 0.495 RESID 13 (L): H 7.770 7.770 8.208 -0.438 RESID 14 (R): N 126.444 126.444 125.080 1.364 RESID 14 (R): HA 4.665 4.665 4.654 0.011 RESID 14 (R): C 175.900 175.900 175.902 -0.002 RESID 14 (R): CA 54.091 54.091 54.878 -0.787 RESID 14 (R): H 8.272 8.272 8.226 0.046 RESID 15 (L): N 122.951 122.951 121.325 1.626 RESID 15 (L): C 173.723 173.723 176.045 -2.322 RESID 15 (L): H 8.806 8.806 8.649 0.157 RESID 16 (K): N 114.983 114.983 119.353 -4.370 RESID 16 (K): HA 5.421 5.421 5.259 0.162 RESID 16 (K): C 176.104 176.104 176.752 -0.648 RESID 16 (K): CA 53.588 53.588 54.201 -0.613 RESID 16 (K): H 7.124 7.124 7.317 -0.193 RESID 17 (I): N 120.664 120.664 126.323 -5.659 RESID 17 (I): HA 4.133 4.133 4.292 -0.159 RESID 17 (I): C 174.773 174.773 176.490 -1.717 RESID 17 (I): H 7.556 7.556 8.258 -0.702 RESID 18 (Y): N 127.713 127.713 125.979 1.734 RESID 18 (Y): HA 5.114 5.114 5.115 -0.001 RESID 18 (Y): C 172.709 172.709 173.525 -0.816 RESID 18 (Y): CA 55.288 55.288 55.293 -0.005 RESID 18 (Y): H 9.391 9.391 9.092 0.299 RESID 19 (K): N 122.584 122.584 120.910 1.674 RESID 19 (K): HA 4.563 4.563 4.551 0.012 RESID 19 (K): C 176.060 176.060 176.218 -0.158 RESID 19 (K): CA 55.025 55.025 55.003 0.022 RESID 19 (K): H 8.342 8.342 8.411 -0.069 RESID 20 (D): N 124.864 124.864 124.503 0.361 RESID 20 (D): HA 4.571 4.571 4.748 -0.177 RESID 20 (D): C 178.088 178.088 178.259 -0.171 RESID 20 (D): CA 52.720 52.720 53.172 -0.452 RESID 20 (D): H 8.509 8.509 8.814 -0.305 RESID 21 (T): N 110.253 110.253 109.974 0.279 RESID 21 (T): HA 3.978 3.978 4.032 -0.054 RESID 21 (T): C 175.847 175.847 175.629 0.218 RESID 21 (T): CA 65.115 65.115 64.710 0.405 RESID 21 (T): H 7.975 7.975 8.686 -0.711 RESID 22 (E): N 120.058 120.058 119.455 0.603 RESID 22 (E): HA 4.160 4.160 4.196 -0.036 RESID 22 (E): C 175.511 175.511 176.410 -0.899 RESID 22 (E): CA 55.972 55.972 56.147 -0.175 RESID 23 (G): N 106.801 106.801 106.729 0.072 RESID 23 (G): C 173.498 173.498 174.048 -0.550 RESID 23 (G): H 7.831 7.831 7.797 0.034 RESID 24 (Y): N 120.577 120.577 119.509 1.068 RESID 24 (Y): HA 4.949 4.949 4.513 0.436 RESID 24 (Y): C 177.646 177.646 175.788 1.858 RESID 24 (Y): CA 54.705 54.705 56.461 -1.756 RESID 24 (Y): H 8.190 8.190 8.062 0.128 RESID 25 (Y): N 122.599 122.599 123.192 -0.593 RESID 25 (Y): HA 4.893 4.893 4.891 0.002 RESID 25 (Y): C 175.225 175.225 176.205 -0.980 RESID 25 (Y): CA 59.831 59.831 60.012 -0.181 RESID 25 (Y): H 8.730 8.730 8.883 -0.153 RESID 26 (T): N 120.566 120.566 118.043 2.523 RESID 26 (T): C 170.704 170.704 172.612 -1.908 RESID 26 (T): CA 60.848 60.848 61.283 -0.435 RESID 26 (T): H 9.394 9.394 9.069 0.325 RESID 27 (I): N 120.480 120.480 120.682 -0.202 RESID 27 (I): HA 4.635 4.635 4.519 0.116 RESID 27 (I): C 172.588 172.588 174.640 -2.052 RESID 27 (I): H 8.842 8.842 8.535 0.307 RESID 28 (G): N 112.034 112.034 112.807 -0.773 RESID 28 (G): C 174.725 174.725 174.197 0.528 RESID 28 (G): H 8.585 8.585 8.801 -0.216 RESID 29 (I): N 134.307 134.307 125.113 9.194 RESID 29 (I): C 176.641 176.641 176.625 0.016 RESID 29 (I): H 10.269 10.269 8.650 1.619 RESID 30 (G): N 107.697 107.697 112.470 -4.773 RESID 30 (G): C 173.103 173.103 174.274 -1.171 RESID 30 (G): CA 46.647 46.647 46.083 0.564 RESID 30 (G): H 8.159 8.159 8.395 -0.236 RESID 31 (H): N 115.580 115.580 120.151 -4.571 RESID 31 (H): HA 4.344 4.344 4.659 -0.315 RESID 31 (H): C 173.242 173.242 174.623 -1.381 RESID 31 (H): CA 56.657 56.657 54.882 1.775 RESID 31 (H): H 8.274 8.274 8.425 -0.151 RESID 32 (L): N 131.965 131.965 128.688 3.277 RESID 32 (L): C 176.441 176.441 175.665 0.776 RESID 32 (L): H 7.916 7.916 8.311 -0.395 RESID 33 (L): N 125.891 125.891 126.387 -0.496 RESID 33 (L): HA 4.497 4.497 4.372 0.125 RESID 33 (L): C 176.188 176.188 177.132 -0.944 RESID 33 (L): H 9.078 9.078 8.790 0.288 RESID 34 (T): N 109.694 109.694 109.033 0.661 RESID 34 (T): HA 4.465 4.465 4.395 0.070 RESID 34 (T): C 171.627 171.627 172.308 -0.681 RESID 34 (T): CA 60.050 60.050 61.366 -1.316 RESID 34 (T): H 7.266 7.266 7.387 -0.121 RESID 35 (K): N 124.851 124.851 122.575 2.276 RESID 35 (K): C 176.730 176.730 176.762 -0.032 RESID 35 (K): H 8.583 8.583 8.284 0.299 RESID 36 (S): N 119.457 119.457 117.704 1.753 RESID 36 (S): H 8.748 8.748 7.819 0.929 RESID 37 (P): HA 4.885 4.885 4.580 0.305 RESID 37 (P): C 177.051 177.051 176.805 0.246 RESID 37 (P): CA 63.229 63.229 63.433 -0.204 RESID 38 (S): N 116.302 116.302 116.094 0.208 RESID 38 (S): HA 4.730 4.730 4.571 0.159 RESID 38 (S): C 174.400 174.400 175.315 -0.915 RESID 38 (S): CA 56.315 56.315 56.688 -0.373 RESID 38 (S): H 8.230 8.230 7.749 0.481 RESID 39 (L): N 133.066 133.066 130.483 2.583 RESID 39 (L): HA 3.444 3.444 3.351 0.093 RESID 39 (L): C 178.462 178.462 177.570 0.892 RESID 39 (L): H 8.961 8.961 8.792 0.169 RESID 40 (N): N 116.781 116.781 117.516 -0.735 RESID 40 (N): C 178.279 178.279 177.436 0.843 RESID 40 (N): H 8.282 8.282 8.220 0.062 RESID 41 (A): N 123.917 123.917 122.977 0.940 RESID 41 (A): HA 4.213 4.213 3.998 0.215 RESID 41 (A): C 179.882 179.882 178.895 0.987 RESID 41 (A): CA 54.713 54.713 54.930 -0.217 RESID 41 (A): H 7.746 7.746 7.596 0.150 RESID 42 (A): N 120.972 120.972 121.299 -0.327 RESID 42 (A): HA 3.741 3.741 3.878 -0.137 RESID 42 (A): C 178.822 178.822 179.455 -0.633 RESID 42 (A): CA 55.433 55.433 55.106 0.327 RESID 42 (A): H 7.593 7.593 7.859 -0.266 RESID 43 (K): N 117.113 117.113 118.138 -1.025 RESID 43 (K): C 177.715 177.715 178.922 -1.207 RESID 43 (K): H 8.400 8.400 8.252 0.148 RESID 44 (S): N 113.825 113.825 115.253 -1.428 RESID 44 (S): C 177.955 177.955 176.609 1.346 RESID 44 (S): CA 61.708 61.708 61.395 0.312 RESID 44 (S): H 7.927 7.927 8.147 -0.220 RESID 45 (E): N 120.104 120.104 121.232 -1.128 RESID 45 (E): HA 4.121 4.121 4.044 0.077 RESID 45 (E): C 179.367 179.367 179.152 0.215 RESID 45 (E): CA 58.516 58.516 59.001 -0.485 RESID 46 (L): N 122.714 122.714 122.368 0.346 RESID 46 (L): C 177.304 177.304 178.309 -1.005 RESID 46 (L): H 8.304 8.304 8.319 -0.015 RESID 47 (D): N 120.220 120.220 119.881 0.339 RESID 47 (D): C 181.023 181.023 179.127 1.896 RESID 47 (D): CA 57.266 57.266 57.419 -0.153 RESID 47 (D): H 8.651 8.651 8.426 0.225 RESID 48 (K): N 120.884 120.884 120.007 0.877 RESID 48 (K): HA 4.010 4.010 4.064 -0.054 RESID 48 (K): C 178.238 178.238 178.307 -0.069 RESID 48 (K): CA 59.110 59.110 58.871 0.239 RESID 48 (K): H 7.794 7.794 7.932 -0.138 RESID 49 (A): N 121.076 121.076 121.931 -0.855 RESID 49 (A): HA 4.166 4.166 4.222 -0.056 RESID 49 (A): C 179.471 179.471 179.199 0.272 RESID 49 (A): CA 54.367 54.367 54.555 -0.188 RESID 49 (A): H 7.926 7.926 7.968 -0.042 RESID 50 (I): N 114.845 114.845 115.948 -1.103 RESID 50 (I): HA 4.077 4.077 4.049 0.028 RESID 50 (I): C 177.256 177.256 177.209 0.047 RESID 50 (I): H 8.379 8.379 7.713 0.666 RESID 51 (G): N 109.206 109.206 109.791 -0.585 RESID 51 (G): C 173.731 173.731 173.777 -0.046 RESID 51 (G): H 8.380 8.380 8.380 0.000 RESID 52 (R): N 115.489 115.489 116.556 -1.067 RESID 52 (R): HA 4.566 4.566 4.523 0.043 RESID 52 (R): C 172.318 172.318 173.393 -1.075 RESID 52 (R): H 7.656 7.656 7.632 0.024 RESID 53 (N): N 115.422 115.422 120.468 -5.046 RESID 53 (N): C 175.434 175.434 174.995 0.439 RESID 53 (N): H 8.275 8.275 8.687 -0.412 RESID 54 (T): N 119.611 119.611 118.035 1.576 RESID 54 (T): HA 4.303 4.303 4.497 -0.194 RESID 54 (T): C 177.316 177.316 174.678 2.638 RESID 54 (T): CA 63.742 63.742 60.888 2.854 RESID 54 (T): H 9.079 9.079 8.773 0.306 RESID 55 (N): N 120.102 120.102 118.448 1.654 RESID 55 (N): C 175.771 175.771 175.672 0.099 RESID 55 (N): H 9.477 9.477 8.342 1.135 RESID 56 (G): N 102.932 102.932 108.261 -5.329 RESID 56 (G): C 172.123 172.123 172.906 -0.783 RESID 56 (G): H 8.688 8.688 7.804 0.884 RESID 57 (V): N 120.312 120.312 118.572 1.740 RESID 57 (V): HA 5.120 5.120 5.292 -0.172 RESID 57 (V): C 174.887 174.887 174.880 0.007 RESID 57 (V): CA 60.665 60.665 59.691 0.973 RESID 57 (V): H 7.473 7.473 7.423 0.050 RESID 58 (I): N 116.909 116.909 121.348 -4.439 RESID 58 (I): HA 4.875 4.875 5.093 -0.217 RESID 58 (I): C 175.410 175.410 175.213 0.197 RESID 58 (I): H 8.545 8.545 9.074 -0.529 RESID 59 (T): N 109.210 109.210 112.613 -3.403 RESID 59 (T): HA 4.619 4.619 4.660 -0.041 RESID 59 (T): C 176.379 176.379 174.813 1.566 RESID 59 (T): CA 59.842 59.842 60.184 -0.342 RESID 59 (T): H 8.694 8.694 9.056 -0.362 RESID 60 (K): N 121.466 121.466 121.691 -0.225 RESID 60 (K): HA 3.865 3.865 3.957 -0.092 RESID 60 (K): C 178.086 178.086 178.330 -0.244 RESID 60 (K): CA 60.857 60.857 60.462 0.394 RESID 60 (K): H 9.147 9.147 8.818 0.329 RESID 61 (D): N 117.243 117.243 118.409 -1.166 RESID 61 (D): HA 4.350 4.350 4.408 -0.058 RESID 61 (D): C 179.628 179.628 179.025 0.603 RESID 61 (D): CA 57.194 57.194 57.522 -0.328 RESID 61 (D): H 8.252 8.252 8.532 -0.280 RESID 62 (E): N 121.473 121.473 120.194 1.279 RESID 62 (E): HA 3.883 3.883 4.067 -0.184 RESID 62 (E): C 178.781 178.781 178.826 -0.045 RESID 62 (E): H 7.713 7.713 7.904 -0.191 RESID 63 (A): N 121.213 121.213 122.794 -1.581 RESID 63 (A): HA 3.894 3.894 3.954 -0.060 RESID 63 (A): C 180.801 180.801 179.765 1.036 RESID 63 (A): CA 55.104 55.104 55.690 -0.585 RESID 63 (A): H 8.564 8.564 8.397 0.167 RESID 64 (E): N 119.853 119.853 118.218 1.635 RESID 64 (E): HA 4.185 4.185 4.188 -0.003 RESID 64 (E): C 177.889 177.889 178.923 -1.034 RESID 64 (E): CA 60.292 60.292 59.418 0.874 RESID 64 (E): H 8.423 8.423 8.389 0.034 RESID 65 (K): N 122.118 122.118 121.370 0.748 RESID 65 (K): C 179.896 179.896 179.011 0.885 RESID 65 (K): CA 59.688 59.688 59.643 0.045 RESID 65 (K): H 7.893 7.893 8.007 -0.114 RESID 66 (L): N 118.262 118.262 119.328 -1.066 RESID 66 (L): C 177.988 177.988 179.117 -1.129 RESID 66 (L): H 7.705 7.705 8.104 -0.399 RESID 67 (F): N 118.838 118.838 120.251 -1.413 RESID 67 (F): HA 5.268 5.268 4.317 0.951 RESID 67 (F): C 177.256 177.256 177.577 -0.321 RESID 67 (F): CA 59.689 59.689 60.851 -1.162 RESID 67 (F): H 8.060 8.060 8.471 -0.411 RESID 68 (N): N 117.691 117.691 117.419 0.272 RESID 68 (N): C 178.790 178.790 177.588 1.202 RESID 68 (N): H 8.473 8.473 8.580 -0.107 RESID 69 (Q): N 118.450 118.450 119.196 -0.746 RESID 69 (Q): C 178.971 178.971 178.453 0.518 RESID 69 (Q): H 7.788 7.788 8.099 -0.311 RESID 70 (D): N 123.108 123.108 120.948 2.160 RESID 70 (D): C 179.925 179.925 178.970 0.955 RESID 70 (D): H 8.857 8.857 8.479 0.378 RESID 71 (V): N 125.622 125.622 120.739 4.883 RESID 71 (V): HA 3.591 3.591 3.525 0.066 RESID 71 (V): C 177.173 177.173 177.556 -0.383 RESID 71 (V): CA 68.390 68.390 66.822 1.568 RESID 71 (V): H 9.017 9.017 8.395 0.622 RESID 72 (D): N 118.829 118.829 119.985 -1.156 RESID 72 (D): HA 4.353 4.353 4.244 0.109 RESID 72 (D): C 178.629 178.629 178.178 0.451 RESID 72 (D): CA 57.625 57.625 57.308 0.317 RESID 72 (D): H 7.605 7.605 8.154 -0.549 RESID 73 (A): N 119.829 119.829 121.695 -1.866 RESID 73 (A): HA 4.028 4.028 4.023 0.005 RESID 73 (A): C 180.382 180.382 179.540 0.842 RESID 73 (A): CA 55.139 55.139 55.047 0.092 RESID 73 (A): H 8.344 8.344 8.245 0.099 RESID 74 (A): N 123.039 123.039 121.827 1.212 RESID 74 (A): HA 4.167 4.167 3.970 0.197 RESID 74 (A): C 179.701 179.701 179.506 0.195 RESID 74 (A): CA 54.671 54.671 54.816 -0.145 RESID 74 (A): H 7.877 7.877 7.692 0.185 RESID 75 (V): H 8.180 8.180 7.883 0.297 RESID 76 (R): N 117.752 117.752 119.355 -1.603 RESID 76 (R): HA 3.815 3.815 3.889 -0.074 RESID 76 (R): C 178.843 178.843 178.910 -0.067 RESID 76 (R): H 8.416 8.416 8.658 -0.242 RESID 77 (G): N 105.782 105.782 107.249 -1.467 RESID 77 (G): C 176.137 176.137 175.773 0.364 RESID 77 (G): CA 46.057 46.057 46.719 -0.662 RESID 77 (G): H 8.010 8.010 8.110 -0.100 RESID 78 (I): N 121.765 121.765 122.039 -0.274 RESID 78 (I): C 177.166 177.166 178.265 -1.099 RESID 78 (I): H 7.502 7.502 7.733 -0.231 RESID 79 (L): N 115.166 115.166 117.793 -2.627 RESID 79 (L): HA 3.827 3.827 4.018 -0.191 RESID 79 (L): C 178.804 178.804 178.113 0.691 RESID 79 (L): H 7.903 7.903 8.030 -0.127 RESID 80 (R): N 114.734 114.734 114.606 0.128 RESID 80 (R): HA 4.327 4.327 4.312 0.015 RESID 80 (R): C 175.118 175.118 175.789 -0.671 RESID 80 (R): H 7.707 7.707 7.640 0.067 RESID 81 (N): N 120.809 120.809 118.730 2.079 RESID 81 (N): C 174.581 174.581 175.218 -0.637 RESID 81 (N): H 7.498 7.498 7.505 -0.007 RESID 82 (A): N 127.902 127.902 129.606 -1.704 RESID 82 (A): HA 4.079 4.079 4.168 -0.089 RESID 82 (A): C 178.943 178.943 178.566 0.377 RESID 82 (A): CA 54.847 54.847 54.558 0.289 RESID 82 (A): H 8.849 8.849 8.971 -0.122 RESID 83 (K): N 114.166 114.166 117.385 -3.219 RESID 83 (K): HA 4.289 4.289 4.236 0.053 RESID 83 (K): C 177.907 177.907 178.638 -0.731 RESID 83 (K): CA 57.340 57.340 58.551 -1.211 RESID 83 (K): H 8.060 8.060 8.212 -0.152 RESID 84 (L): N 116.412 116.412 120.329 -3.917 RESID 84 (L): C 178.335 178.335 178.255 0.080 RESID 84 (L): H 7.531 7.531 8.455 -0.924 RESID 85 (K): N 121.080 121.080 120.625 0.455 RESID 85 (K): H 8.462 8.462 8.396 0.066 RESID 86 (P): C 179.959 179.959 179.203 0.756 RESID 87 (V): N 115.566 115.566 118.696 -3.130 RESID 87 (V): HA 3.744 3.744 3.758 -0.014 RESID 87 (V): C 178.545 178.545 178.272 0.273 RESID 87 (V): CA 65.504 65.504 66.296 -0.793 RESID 87 (V): H 6.893 6.893 7.281 -0.388 RESID 88 (Y): N 122.544 122.544 121.247 1.297 RESID 88 (Y): HA 3.899 3.899 4.127 -0.228 RESID 88 (Y): C 177.722 177.722 178.187 -0.465 RESID 88 (Y): CA 62.861 62.861 61.977 0.884 RESID 88 (Y): H 8.457 8.457 8.699 -0.242 RESID 89 (D): N 117.217 117.217 117.631 -0.414 RESID 89 (D): HA 4.321 4.321 4.356 -0.035 RESID 89 (D): C 177.849 177.849 178.450 -0.601 RESID 89 (D): H 9.103 9.103 8.923 0.180 RESID 90 (S): N 113.279 113.279 114.097 -0.818 RESID 90 (S): HA 4.424 4.424 4.336 0.088 RESID 90 (S): C 174.362 174.362 175.015 -0.653 RESID 90 (S): CA 59.655 59.655 59.558 0.097 RESID 90 (S): H 7.365 7.365 7.640 -0.275 RESID 91 (L): N 123.395 123.395 123.684 -0.289 RESID 91 (L): HA 4.424 4.424 4.506 -0.082 RESID 91 (L): C 176.268 176.268 176.804 -0.536 RESID 91 (L): H 7.458 7.458 7.352 0.106 RESID 92 (D): N 115.456 115.456 122.024 -6.568 RESID 92 (D): HA 4.623 4.623 4.476 0.147 RESID 92 (D): C 175.560 175.560 176.709 -1.149 RESID 92 (D): CA 52.176 52.176 53.962 -1.786 RESID 92 (D): H 7.401 7.401 8.452 -1.051 RESID 93 (A): N 119.761 119.761 122.078 -2.317 RESID 93 (A): HA 3.797 3.797 4.040 -0.243 RESID 93 (A): C 179.896 179.896 179.746 0.150 RESID 93 (A): H 8.687 8.687 8.535 0.152 RESID 94 (V): N 118.785 118.785 118.180 0.605 RESID 94 (V): C 177.307 177.307 177.848 -0.541 RESID 94 (V): CA 65.945 65.945 65.775 0.170 RESID 94 (V): H 7.822 7.822 7.581 0.241 RESID 95 (R): N 119.046 119.046 118.642 0.404 RESID 95 (R): HA 3.579 3.579 3.653 -0.074 RESID 95 (R): C 178.424 178.424 178.728 -0.304 RESID 95 (R): H 7.766 7.766 8.080 -0.314 RESID 96 (R): N 118.034 118.034 119.577 -1.543 RESID 96 (R): C 177.930 177.930 178.392 -0.462 RESID 96 (R): H 8.629 8.629 8.388 0.241 RESID 97 (A): N 119.949 119.949 121.352 -1.403 RESID 97 (A): HA 4.068 4.068 4.000 0.068 RESID 97 (A): C 178.702 178.702 178.913 -0.211 RESID 97 (A): CA 55.368 55.368 55.116 0.252 RESID 97 (A): H 7.028 7.028 7.452 -0.424 RESID 98 (A): N 118.852 118.852 121.250 -2.398 RESID 98 (A): C 177.525 177.525 179.026 -1.501 RESID 98 (A): CA 55.322 55.322 54.567 0.755 RESID 98 (A): H 7.200 7.200 7.237 -0.037 RESID 99 (A): N 119.728 119.728 121.579 -1.851 RESID 99 (A): HA 3.534 3.534 4.103 -0.569 RESID 99 (A): CA 55.596 55.596 55.130 0.466 RESID 99 (A): H 7.795 7.795 7.671 0.124 RESID 100 (I): N 116.243 116.243 118.239 -1.996 RESID 100 (I): HA 3.451 3.451 3.533 -0.082 RESID 100 (I): C 176.994 176.994 177.791 -0.797 RESID 100 (I): H 8.093 8.093 8.270 -0.177 RESID 101 (N): N 116.433 116.433 118.109 -1.676 RESID 101 (N): HA 4.258 4.258 4.359 -0.101 RESID 101 (N): C 177.449 177.449 178.032 -0.583 RESID 101 (N): CA 56.826 56.826 56.429 0.397 RESID 101 (N): H 8.097 8.097 8.290 -0.193 RESID 102 (M): N 113.936 113.936 118.924 -4.988 RESID 102 (M): HA 3.657 3.657 3.978 -0.321 RESID 102 (M): CA 61.050 61.050 57.635 3.415 RESID 102 (M): H 7.719 7.719 7.867 -0.148 RESID 103 (V): N 105.507 105.507 116.818 -11.311 RESID 103 (V): C 175.510 175.510 175.729 -0.219 RESID 103 (V): CA 61.665 61.665 62.588 -0.923 RESID 103 (V): H 7.320 7.320 7.518 -0.198 RESID 104 (F): N 126.466 126.466 122.620 3.846 RESID 104 (F): C 176.939 176.939 174.529 2.410 RESID 104 (F): H 7.877 7.877 7.402 0.475 RESID 105 (Q): N 119.920 119.920 118.656 1.264 RESID 105 (Q): C 174.943 174.943 174.516 0.427 RESID 105 (Q): H 8.540 8.540 8.406 0.134 RESID 106 (M): N 117.242 117.242 118.361 -1.119 RESID 106 (M): HA 4.146 4.146 4.663 -0.517 RESID 106 (M): C 177.126 177.126 176.870 0.256 RESID 106 (M): CA 54.786 54.786 54.660 0.126 RESID 106 (M): H 8.869 8.869 7.190 1.679 RESID 107 (G): N 107.963 107.963 107.944 0.019 RESID 107 (G): C 174.858 174.858 175.207 -0.349 RESID 107 (G): CA 46.098 46.098 44.767 1.331 RESID 107 (G): H 7.819 7.819 8.558 -0.739 RESID 108 (E): N 122.988 122.988 123.687 -0.699 RESID 108 (E): C 179.500 179.500 178.572 0.928 RESID 108 (E): H 8.778 8.778 8.846 -0.068 RESID 109 (T): N 112.024 112.024 110.714 1.310 RESID 109 (T): HA 4.193 4.193 4.148 0.045 RESID 109 (T): C 178.149 178.149 176.812 1.337 RESID 109 (T): CA 65.018 65.018 65.741 -0.723 RESID 109 (T): H 8.617 8.617 8.422 0.195 RESID 110 (G): N 116.155 116.155 109.691 6.464 RESID 110 (G): C 175.727 175.727 175.776 -0.049 RESID 110 (G): H 8.631 8.631 7.702 0.929 RESID 111 (V): N 120.428 120.428 123.038 -2.610 RESID 111 (V): HA 3.636 3.636 3.662 -0.026 RESID 111 (V): C 179.055 179.055 177.531 1.524 RESID 111 (V): CA 67.128 67.128 66.173 0.955 RESID 111 (V): H 8.073 8.073 7.429 0.644 RESID 112 (A): N 124.050 124.050 122.301 1.749 RESID 112 (A): HA 4.215 4.215 4.067 0.148 RESID 112 (A): C 180.059 180.059 179.626 0.433 RESID 112 (A): CA 55.420 55.420 55.411 0.009 RESID 112 (A): H 8.297 8.297 8.185 0.112 RESID 113 (G): N 105.820 105.820 106.483 -0.663 RESID 113 (G): C 175.656 175.656 175.921 -0.265 RESID 113 (G): CA 47.018 47.018 46.594 0.424 RESID 113 (G): H 8.218 8.218 7.697 0.521 RESID 114 (F): N 122.441 122.441 122.588 -0.147 RESID 114 (F): HA 4.208 4.208 4.227 -0.019 RESID 114 (F): C 177.316 177.316 178.221 -0.905 RESID 114 (F): CA 59.874 59.874 60.708 -0.834 RESID 114 (F): H 8.111 8.111 8.208 -0.097 RESID 115 (T): N 114.602 114.602 116.252 -1.650 RESID 115 (T): C 176.611 176.611 176.839 -0.228 RESID 115 (T): CA 66.636 66.636 67.115 -0.479 RESID 115 (T): H 8.378 8.378 8.585 -0.207 RESID 116 (N): N 119.071 119.071 118.777 0.294 RESID 116 (N): H 8.276 8.276 7.783 0.493 RESID 117 (S): C 174.833 174.833 174.673 0.160 RESID 118 (L): N 121.114 121.114 121.988 -0.874 RESID 118 (L): HA 4.172 4.172 3.644 0.528 RESID 118 (L): C 177.954 177.954 177.950 0.004 RESID 118 (L): H 7.336 7.336 7.137 0.199 RESID 119 (R): N 117.315 117.315 118.602 -1.287 RESID 119 (R): HA 4.051 4.051 3.886 0.165 RESID 119 (R): C 178.720 178.720 178.149 0.571 RESID 119 (R): CA 58.621 58.621 59.386 -0.765 RESID 119 (R): H 8.329 8.329 7.925 0.404 RESID 120 (M): N 115.507 115.507 117.498 -1.991 RESID 120 (M): HA 3.969 3.969 4.126 -0.157 RESID 120 (M): C 178.161 178.161 178.759 -0.598 RESID 120 (M): CA 59.029 59.029 57.753 1.276 RESID 120 (M): H 7.408 7.408 8.002 -0.594 RESID 121 (L): N 117.639 117.639 119.122 -1.483 RESID 121 (L): HA 3.853 3.853 3.943 -0.090 RESID 121 (L): C 179.852 179.852 179.723 0.129 RESID 121 (L): H 7.681 7.681 7.850 -0.169 RESID 122 (Q): N 120.423 120.423 119.619 0.804 RESID 122 (Q): HA 3.945 3.945 4.023 -0.078 RESID 122 (Q): C 176.976 176.976 177.802 -0.826 RESID 122 (Q): CA 59.390 59.390 58.222 1.168 RESID 122 (Q): H 8.689 8.689 8.029 0.660 RESID 123 (Q): N 113.631 113.631 115.610 -1.979 RESID 123 (Q): HA 4.072 4.072 4.209 -0.137 RESID 123 (Q): C 174.455 174.455 175.086 -0.631 RESID 123 (Q): CA 55.180 55.180 55.565 -0.385 RESID 123 (Q): H 7.251 7.251 7.469 -0.218 RESID 124 (K): N 114.745 114.745 114.453 0.292 RESID 124 (K): C 174.910 174.910 175.146 -0.236 RESID 124 (K): H 7.291 7.291 7.377 -0.086 RESID 125 (R): N 119.533 119.533 118.671 0.862 RESID 125 (R): HA 4.237 4.237 4.177 0.060 RESID 125 (R): C 177.182 177.182 176.348 0.834 RESID 125 (R): CA 54.186 54.186 54.538 -0.353 RESID 125 (R): H 7.715 7.715 7.839 -0.124 RESID 126 (W): N 119.232 119.232 123.547 -4.315 RESID 126 (W): C 178.891 178.891 177.719 1.172 RESID 126 (W): H 6.888 6.888 7.441 -0.553 RESID 127 (D): N 116.481 116.481 117.705 -1.224 RESID 127 (D): HA 4.416 4.416 4.406 0.010 RESID 127 (D): C 178.854 178.854 178.538 0.316 RESID 127 (D): CA 57.690 57.690 57.989 -0.299 RESID 127 (D): H 8.548 8.548 8.857 -0.309 RESID 128 (E): N 120.565 120.565 120.320 0.245 RESID 128 (E): HA 3.953 3.953 4.029 -0.076 RESID 128 (E): C 179.945 179.945 178.237 1.708 RESID 128 (E): CA 59.556 59.556 59.085 0.471 RESID 128 (E): H 8.311 8.311 8.381 -0.070 RESID 129 (A): N 122.262 122.262 121.982 0.280 RESID 129 (A): HA 4.008 4.008 3.999 0.009 RESID 129 (A): C 178.673 178.673 179.703 -1.030 RESID 129 (A): H 8.630 8.630 8.532 0.098 RESID 130 (A): N 119.515 119.515 121.211 -1.696 RESID 130 (A): C 179.789 179.789 179.602 0.187 RESID 130 (A): CA 55.691 55.691 55.186 0.505 RESID 130 (A): H 8.263 8.263 8.075 0.188 RESID 131 (V): N 117.584 117.584 118.913 -1.329 RESID 131 (V): HA 3.579 3.579 3.418 0.161 RESID 131 (V): C 178.341 178.341 178.230 0.111 RESID 131 (V): CA 66.122 66.122 66.866 -0.744 RESID 131 (V): H 7.883 7.883 8.253 -0.370 RESID 132 (N): N 118.267 118.267 118.474 -0.207 RESID 132 (N): HA 4.328 4.328 4.477 -0.149 RESID 132 (N): C 178.969 178.969 178.078 0.891 RESID 132 (N): CA 56.825 56.825 56.128 0.697 RESID 133 (L): N 121.157 121.157 120.681 0.476 RESID 133 (L): C 179.658 179.658 179.651 0.007 RESID 133 (L): H 8.868 8.868 8.180 0.688 RESID 134 (A): N 121.551 121.551 121.620 -0.069 RESID 134 (A): C 177.027 177.027 178.046 -1.019 RESID 134 (A): H 7.720 7.720 8.072 -0.352 RESID 135 (K): N 115.144 115.144 114.853 0.291 RESID 135 (K): HA 4.407 4.407 4.273 0.134 RESID 135 (K): C 176.809 176.809 176.411 0.398 RESID 135 (K): CA 55.912 55.912 56.384 -0.472 RESID 135 (K): H 7.276 7.276 7.699 -0.423 RESID 136 (S): N 115.694 115.694 115.522 0.172 RESID 136 (S): HA 4.427 4.427 4.613 -0.186 RESID 136 (S): C 174.351 174.351 175.255 -0.904 RESID 136 (S): CA 58.922 58.922 58.106 0.816 RESID 136 (S): H 7.550 7.550 7.697 -0.147 RESID 137 (R): N 122.410 122.410 122.543 -0.133 RESID 137 (R): HA 4.248 4.248 4.247 0.001 RESID 137 (R): C 178.462 178.462 178.117 0.345 RESID 137 (R): CA 58.567 58.567 60.044 -1.477 RESID 137 (R): H 8.694 8.694 9.077 -0.383 RESID 138 (W): N 119.884 119.884 121.999 -2.115 RESID 138 (W): HA 4.182 4.182 4.359 -0.177 RESID 138 (W): C 175.710 175.710 177.651 -1.941 RESID 138 (W): CA 62.100 62.100 61.117 0.983 RESID 138 (W): H 8.476 8.476 8.559 -0.083 RESID 139 (Y): N 118.715 118.715 118.505 0.210 RESID 139 (Y): HA 3.000 3.000 4.128 -1.128 RESID 139 (Y): C 175.701 175.701 176.799 -1.098 RESID 139 (Y): CA 60.196 60.196 61.224 -1.028 RESID 139 (Y): H 7.851 7.851 7.941 -0.090 RESID 140 (N): N 111.811 111.811 117.090 -5.279 RESID 140 (N): C 176.521 176.521 176.724 -0.203 RESID 141 (Q): N 117.421 117.421 118.071 -0.650 RESID 141 (Q): C 176.598 176.598 176.235 0.363 RESID 141 (Q): H 7.779 7.779 8.020 -0.241 RESID 142 (T): N 111.422 111.422 114.418 -2.996 RESID 142 (T): H 7.046 7.046 7.794 -0.748 RESID 143 (P): HA 3.944 3.944 3.508 0.436 RESID 143 (P): C 178.463 178.463 177.716 0.747 RESID 144 (N): N 116.489 116.489 116.797 -0.308 RESID 144 (N): C 177.480 177.480 177.690 -0.210 RESID 144 (N): CA 56.104 56.104 56.139 -0.035 RESID 144 (N): H 8.194 8.194 8.636 -0.442 RESID 145 (R): N 121.900 121.900 119.417 2.483 RESID 145 (R): HA 3.902 3.902 4.266 -0.364 RESID 145 (R): C 176.937 176.937 178.015 -1.078 RESID 145 (R): CA 57.561 57.561 58.927 -1.366 RESID 145 (R): H 7.854 7.854 7.529 0.325 RESID 146 (A): N 119.119 119.119 123.308 -4.189 RESID 146 (A): HA 3.985 3.985 4.316 -0.331 RESID 146 (A): C 179.367 179.367 178.952 0.415 RESID 146 (A): CA 55.286 55.286 55.697 -0.411 RESID 146 (A): H 8.439 8.439 8.201 0.238 RESID 147 (K): N 116.600 116.600 118.490 -1.890 RESID 147 (K): C 180.052 180.052 178.822 1.230 RESID 147 (K): CA 60.644 60.644 60.291 0.353 RESID 147 (K): H 8.066 8.066 8.216 -0.150 RESID 148 (R): N 119.327 119.327 118.637 0.690 RESID 148 (R): HA 3.774 3.774 3.958 -0.184 RESID 148 (R): C 180.211 180.211 178.963 1.248 RESID 148 (R): CA 60.416 60.416 59.170 1.246 RESID 148 (R): H 7.489 7.489 7.636 -0.147 RESID 149 (V): N 125.204 125.204 120.538 4.666 RESID 149 (V): HA 3.389 3.389 3.765 -0.376 RESID 149 (V): C 178.523 178.523 178.307 0.216 RESID 149 (V): CA 68.295 68.295 66.632 1.663 RESID 149 (V): H 8.876 8.876 7.853 1.023 RESID 150 (I): N 121.036 121.036 120.893 0.143 RESID 150 (I): HA 3.893 3.893 3.916 -0.023 RESID 150 (I): C 178.541 178.541 178.184 0.357 RESID 150 (I): H 9.322 9.322 8.936 0.386 RESID 151 (T): N 117.932 117.932 116.802 1.130 RESID 151 (T): C 176.418 176.418 176.564 -0.146 RESID 151 (T): CA 67.495 67.495 67.651 -0.156 RESID 151 (T): H 8.382 8.382 8.537 -0.155 RESID 152 (T): N 121.769 121.769 119.755 2.014 RESID 152 (T): HA 4.117 4.117 4.195 -0.078 RESID 152 (T): C 176.328 176.328 176.304 0.024 RESID 152 (T): CA 67.646 67.646 66.882 0.764 RESID 152 (T): H 7.982 7.982 7.776 0.206 RESID 153 (F): N 120.509 120.509 121.257 -0.748 RESID 153 (F): C 177.848 177.848 177.426 0.422 RESID 153 (F): H 8.410 8.410 8.248 0.162 RESID 154 (R): N 117.947 117.947 119.600 -1.653 RESID 154 (R): C 178.389 178.389 178.503 -0.114 RESID 154 (R): CA 59.772 59.772 59.920 -0.148 RESID 154 (R): H 8.733 8.733 8.427 0.306 RESID 155 (T): N 105.055 105.055 108.820 -3.765 RESID 155 (T): HA 4.235 4.235 4.299 -0.064 RESID 155 (T): C 176.705 176.705 175.749 0.956 RESID 155 (T): CA 62.225 62.225 62.120 0.105 RESID 155 (T): H 8.219 8.219 7.910 0.309 RESID 156 (G): N 111.712 111.712 112.329 -0.617 RESID 156 (G): C 172.901 172.901 174.176 -1.275 RESID 156 (G): H 8.500 8.500 8.019 0.481 RESID 157 (T): N 108.367 108.367 110.544 -2.177 RESID 157 (T): HA 4.646 4.646 4.374 0.272 RESID 157 (T): C 174.042 174.042 173.031 1.011 RESID 157 (T): CA 58.745 58.745 59.385 -0.640 RESID 157 (T): H 7.568 7.568 7.256 0.312 RESID 158 (W): N 117.864 117.864 119.707 -1.843 RESID 158 (W): HA 5.024 5.024 4.935 0.089 RESID 158 (W): C 178.088 178.088 176.870 1.218 RESID 158 (W): CA 56.138 56.138 56.463 -0.325 RESID 158 (W): H 8.512 8.512 8.601 -0.089 RESID 159 (D): N 119.522 119.522 122.146 -2.624 RESID 159 (D): HA 4.196 4.196 4.460 -0.264 RESID 159 (D): C 177.430 177.430 178.099 -0.669 RESID 159 (D): CA 58.658 58.658 57.617 1.041 RESID 159 (D): H 7.972 7.972 7.841 0.131 RESID 160 (A): N 119.939 119.939 121.164 -1.225 RESID 160 (A): HA 4.173 4.173 4.183 -0.010 RESID 160 (A): C 177.293 177.293 177.918 -0.625 RESID 160 (A): CA 53.580 53.580 53.679 -0.099 RESID 160 (A): H 9.143 9.143 8.353 0.790 RESID 161 (Y): N 113.613 113.613 113.192 0.421 RESID 161 (Y): C 175.078 175.078 177.439 -2.361 RESID 161 (Y): H 8.071 8.071 8.030 0.041 RESID 162 (K): N 119.559 119.559 120.352 -0.793 RESID 162 (K): C 176.124 176.124 177.877 -1.753 RESID 162 (K): H 7.266 7.266 7.670 -0.404 RESID 163 (N): N 116.663 116.663 115.964 0.699 RESID 163 (N): HA 4.527 4.527 4.682 -0.155 RESID 163 (N): C 173.671 173.671 175.326 -1.655 RESID 163 (N): CA 54.041 54.041 53.506 0.535 RESID 163 (N): H 8.629 8.629 8.407 0.222 N HA C CA CB H RESID 3 (I): -3.391 ----- -2.392 ----- ----- 0.404 RESID 4 (F): 2.904 -0.099 -0.892 -1.731 ----- -0.706 RESID 5 (E): -1.363 -0.071 -0.761 -0.395 ----- -0.717 RESID 6 (M): -2.783 -0.565 -0.948 -0.618 ----- ----- RESID 7 (L): -2.318 -0.012 -0.209 ----- ----- -0.202 RESID 8 (R): 0.544 -0.281 1.356 ----- ----- -0.010 RESID 9 (I): 2.198 -0.280 0.037 ----- ----- -0.351 RESID 10 (D): -0.162 ----- -0.485 1.271 ----- 0.024 RESID 11 (E): -1.041 -0.004 1.141 -0.240 ----- 0.517 RESID 12 (G): 0.709 ----- -1.885 ----- ----- ----- RESID 13 (L): -4.178 ----- 0.495 ----- ----- -0.438 RESID 14 (R): 1.364 0.011 -0.002 -0.787 ----- 0.046 RESID 15 (L): 1.626 ----- -2.322 ----- ----- 0.157 RESID 16 (K): -4.370 0.162 -0.648 -0.613 ----- -0.193 RESID 17 (I): -5.659 -0.159 -1.717 ----- ----- -0.702 RESID 18 (Y): 1.734 -0.001 -0.816 -0.005 ----- 0.299 RESID 19 (K): 1.674 0.012 -0.158 0.022 ----- -0.069 RESID 20 (D): 0.361 -0.177 -0.171 -0.452 ----- -0.305 RESID 21 (T): 0.279 -0.054 0.218 0.405 ----- -0.711 RESID 22 (E): 0.603 -0.036 -0.899 -0.175 ----- ----- RESID 23 (G): 0.072 ----- -0.550 ----- ----- 0.034 RESID 24 (Y): 1.068 0.436 1.858 -1.756 ----- 0.128 RESID 25 (Y): -0.593 0.002 -0.980 -0.181 ----- -0.153 RESID 26 (T): 2.523 ----- -1.908 -0.435 ----- 0.325 RESID 27 (I): -0.202 0.116 -2.052 ----- ----- 0.307 RESID 28 (G): -0.773 ----- 0.528 ----- ----- -0.216 RESID 29 (I): 9.194 ----- 0.016 ----- ----- 1.619 RESID 30 (G): -4.773 ----- -1.171 0.564 ----- -0.236 RESID 31 (H): -4.571 -0.315 -1.381 1.775 ----- -0.151 RESID 32 (L): 3.277 ----- 0.776 ----- ----- -0.395 RESID 33 (L): -0.496 0.125 -0.944 ----- ----- 0.288 RESID 34 (T): 0.661 0.070 -0.681 -1.316 ----- -0.121 RESID 35 (K): 2.276 ----- -0.032 ----- ----- 0.299 RESID 36 (S): 1.753 ----- ----- ----- ----- 0.929 RESID 37 (P): ----- 0.305 0.246 -0.204 ----- ----- RESID 38 (S): 0.208 0.159 -0.915 -0.373 ----- 0.481 RESID 39 (L): 2.583 0.093 0.892 ----- ----- 0.169 RESID 40 (N): -0.735 ----- 0.843 ----- ----- 0.062 RESID 41 (A): 0.940 0.215 0.987 -0.217 ----- 0.150 RESID 42 (A): -0.327 -0.137 -0.633 0.327 ----- -0.266 RESID 43 (K): -1.025 ----- -1.207 ----- ----- 0.148 RESID 44 (S): -1.428 ----- 1.346 0.312 ----- -0.220 RESID 45 (E): -1.128 0.077 0.215 -0.485 ----- ----- RESID 46 (L): 0.346 ----- -1.005 ----- ----- -0.015 RESID 47 (D): 0.339 ----- 1.896 -0.153 ----- 0.225 RESID 48 (K): 0.877 -0.054 -0.069 0.239 ----- -0.138 RESID 49 (A): -0.855 -0.056 0.272 -0.188 ----- -0.042 RESID 50 (I): -1.103 0.028 0.047 ----- ----- 0.666 RESID 51 (G): -0.585 ----- -0.046 ----- ----- 0.000 RESID 52 (R): -1.067 0.043 -1.075 ----- ----- 0.024 RESID 53 (N): -5.046 ----- 0.439 ----- ----- -0.412 RESID 54 (T): 1.576 -0.194 2.638 2.854 ----- 0.306 RESID 55 (N): 1.654 ----- 0.099 ----- ----- 1.135 RESID 56 (G): -5.329 ----- -0.783 ----- ----- 0.884 RESID 57 (V): 1.740 -0.172 0.007 0.973 ----- 0.050 RESID 58 (I): -4.439 -0.217 0.197 ----- ----- -0.529 RESID 59 (T): -3.403 -0.041 1.566 -0.342 ----- -0.362 RESID 60 (K): -0.225 -0.092 -0.244 0.394 ----- 0.329 RESID 61 (D): -1.166 -0.058 0.603 -0.328 ----- -0.280 RESID 62 (E): 1.279 -0.184 -0.045 ----- ----- -0.191 RESID 63 (A): -1.581 -0.060 1.036 -0.585 ----- 0.167 RESID 64 (E): 1.635 -0.003 -1.034 0.874 ----- 0.034 RESID 65 (K): 0.748 ----- 0.885 0.045 ----- -0.114 RESID 66 (L): -1.066 ----- -1.129 ----- ----- -0.399 RESID 67 (F): -1.413 0.951 -0.321 -1.162 ----- -0.411 RESID 68 (N): 0.272 ----- 1.202 ----- ----- -0.107 RESID 69 (Q): -0.746 ----- 0.518 ----- ----- -0.311 RESID 70 (D): 2.160 ----- 0.955 ----- ----- 0.378 RESID 71 (V): 4.883 0.066 -0.383 1.568 ----- 0.622 RESID 72 (D): -1.156 0.109 0.451 0.317 ----- -0.549 RESID 73 (A): -1.866 0.005 0.842 0.092 ----- 0.099 RESID 74 (A): 1.212 0.197 0.195 -0.145 ----- 0.185 RESID 75 (V): ----- ----- ----- ----- ----- 0.297 RESID 76 (R): -1.603 -0.074 -0.067 ----- ----- -0.242 RESID 77 (G): -1.467 ----- 0.364 -0.662 ----- -0.100 RESID 78 (I): -0.274 ----- -1.099 ----- ----- -0.231 RESID 79 (L): -2.627 -0.191 0.691 ----- ----- -0.127 RESID 80 (R): 0.128 0.015 -0.671 ----- ----- 0.067 RESID 81 (N): 2.079 ----- -0.637 ----- ----- -0.007 RESID 82 (A): -1.704 -0.089 0.377 0.289 ----- -0.122 RESID 83 (K): -3.219 0.053 -0.731 -1.211 ----- -0.152 RESID 84 (L): -3.917 ----- 0.080 ----- ----- -0.924 RESID 85 (K): 0.455 ----- ----- ----- ----- 0.066 RESID 86 (P): ----- ----- 0.756 ----- ----- ----- RESID 87 (V): -3.130 -0.014 0.273 -0.793 ----- -0.388 RESID 88 (Y): 1.297 -0.228 -0.465 0.884 ----- -0.242 RESID 89 (D): -0.414 -0.035 -0.601 ----- ----- 0.180 RESID 90 (S): -0.818 0.088 -0.653 0.097 ----- -0.275 RESID 91 (L): -0.289 -0.082 -0.536 ----- ----- 0.106 RESID 92 (D): -6.568 0.147 -1.149 -1.786 ----- -1.051 RESID 93 (A): -2.317 -0.243 0.150 ----- ----- 0.152 RESID 94 (V): 0.605 ----- -0.541 0.170 ----- 0.241 RESID 95 (R): 0.404 -0.074 -0.304 ----- ----- -0.314 RESID 96 (R): -1.543 ----- -0.462 ----- ----- 0.241 RESID 97 (A): -1.403 0.068 -0.211 0.252 ----- -0.424 RESID 98 (A): -2.398 ----- -1.501 0.755 ----- -0.037 RESID 99 (A): -1.851 -0.569 ----- 0.466 ----- 0.124 RESID 100 (I): -1.996 -0.082 -0.797 ----- ----- -0.177 RESID 101 (N): -1.676 -0.101 -0.583 0.397 ----- -0.193 RESID 102 (M): -4.988 -0.321 ----- 3.415 ----- -0.148 RESID 103 (V): -11.311 ----- -0.219 -0.923 ----- -0.198 RESID 104 (F): 3.846 ----- 2.410 ----- ----- 0.475 RESID 105 (Q): 1.264 ----- 0.427 ----- ----- 0.134 RESID 106 (M): -1.119 -0.517 0.256 0.126 ----- 1.679 RESID 107 (G): 0.019 ----- -0.349 1.331 ----- -0.739 RESID 108 (E): -0.699 ----- 0.928 ----- ----- -0.068 RESID 109 (T): 1.310 0.045 1.337 -0.723 ----- 0.195 RESID 110 (G): 6.464 ----- -0.049 ----- ----- 0.929 RESID 111 (V): -2.610 -0.026 1.524 0.955 ----- 0.644 RESID 112 (A): 1.749 0.148 0.433 0.009 ----- 0.112 RESID 113 (G): -0.663 ----- -0.265 0.424 ----- 0.521 RESID 114 (F): -0.147 -0.019 -0.905 -0.834 ----- -0.097 RESID 115 (T): -1.650 ----- -0.228 -0.479 ----- -0.207 RESID 116 (N): 0.294 ----- ----- ----- ----- 0.493 RESID 117 (S): ----- ----- 0.160 ----- ----- ----- RESID 118 (L): -0.874 0.528 0.004 ----- ----- 0.199 RESID 119 (R): -1.287 0.165 0.571 -0.765 ----- 0.404 RESID 120 (M): -1.991 -0.157 -0.598 1.276 ----- -0.594 RESID 121 (L): -1.483 -0.090 0.129 ----- ----- -0.169 RESID 122 (Q): 0.804 -0.078 -0.826 1.168 ----- 0.660 RESID 123 (Q): -1.979 -0.137 -0.631 -0.385 ----- -0.218 RESID 124 (K): 0.292 ----- -0.236 ----- ----- -0.086 RESID 125 (R): 0.862 0.060 0.834 -0.353 ----- -0.124 RESID 126 (W): -4.315 ----- 1.172 ----- ----- -0.553 RESID 127 (D): -1.224 0.010 0.316 -0.299 ----- -0.309 RESID 128 (E): 0.245 -0.076 1.708 0.471 ----- -0.070 RESID 129 (A): 0.280 0.009 -1.030 ----- ----- 0.098 RESID 130 (A): -1.696 ----- 0.187 0.505 ----- 0.188 RESID 131 (V): -1.329 0.161 0.111 -0.744 ----- -0.370 RESID 132 (N): -0.207 -0.149 0.891 0.697 ----- ----- RESID 133 (L): 0.476 ----- 0.007 ----- ----- 0.688 RESID 134 (A): -0.069 ----- -1.019 ----- ----- -0.352 RESID 135 (K): 0.291 0.134 0.398 -0.472 ----- -0.423 RESID 136 (S): 0.172 -0.186 -0.904 0.816 ----- -0.147 RESID 137 (R): -0.133 0.001 0.345 -1.477 ----- -0.383 RESID 138 (W): -2.115 -0.177 -1.941 0.983 ----- -0.083 RESID 139 (Y): 0.210 -1.128 -1.098 -1.028 ----- -0.090 RESID 140 (N): -5.279 ----- -0.203 ----- ----- ----- RESID 141 (Q): -0.650 ----- 0.363 ----- ----- -0.241 RESID 142 (T): -2.996 ----- ----- ----- ----- -0.748 RESID 143 (P): ----- 0.436 0.747 ----- ----- ----- RESID 144 (N): -0.308 ----- -0.210 -0.035 ----- -0.442 RESID 145 (R): 2.483 -0.364 -1.078 -1.366 ----- 0.325 RESID 146 (A): -4.189 -0.331 0.415 -0.411 ----- 0.238 RESID 147 (K): -1.890 ----- 1.230 0.353 ----- -0.150 RESID 148 (R): 0.690 -0.184 1.248 1.246 ----- -0.147 RESID 149 (V): 4.666 -0.376 0.216 1.663 ----- 1.023 RESID 150 (I): 0.143 -0.023 0.357 ----- ----- 0.386 RESID 151 (T): 1.130 ----- -0.146 -0.156 ----- -0.155 RESID 152 (T): 2.014 -0.078 0.024 0.764 ----- 0.206 RESID 153 (F): -0.748 ----- 0.422 ----- ----- 0.162 RESID 154 (R): -1.653 ----- -0.114 -0.148 ----- 0.306 RESID 155 (T): -3.765 -0.064 0.956 0.105 ----- 0.309 RESID 156 (G): -0.617 ----- -1.275 ----- ----- 0.481 RESID 157 (T): -2.177 0.272 1.011 -0.640 ----- 0.312 RESID 158 (W): -1.843 0.089 1.218 -0.325 ----- -0.089 RESID 159 (D): -2.624 -0.264 -0.669 1.041 ----- 0.131 RESID 160 (A): -1.225 -0.010 -0.625 -0.099 ----- 0.790 RESID 161 (Y): 0.421 ----- -2.361 ----- ----- 0.041 RESID 162 (K): -0.793 ----- -1.753 ----- ----- -0.404 RESID 163 (N): 0.699 -0.155 -1.655 0.535 ----- 0.222 DATA CS_STAT_INFO N RMS: 2.496 ppm Count: 157 Average Difference: 0.607 +/- 2.429 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 108 Average Difference: 0.027 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.943 ppm Count: 154 Average Difference: 0.094 +/- 0.941 ppm DATA CS_STAT_INFO CA RMS: 0.896 ppm Count: 93 Average Difference: -0.049 +/- 0.899 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 152 Average Difference: -0.011 +/- 0.432 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (N): N 115.717 115.717 119.808 -4.091 RESID 2 (N): HA 4.511 4.511 4.573 -0.062 RESID 2 (N): CA 52.425 52.425 52.050 0.375 RESID 2 (N): H 6.884 6.884 7.737 -0.853 RESID 3 (I): N 116.556 116.556 119.939 -3.383 RESID 3 (I): C 174.025 174.025 176.427 -2.402 RESID 3 (I): H 8.891 8.891 8.494 0.397 RESID 4 (F): N 121.687 121.687 118.802 2.885 RESID 4 (F): HA 4.078 4.078 4.194 -0.116 RESID 4 (F): C 177.177 177.177 178.077 -0.900 RESID 4 (F): CA 60.599 60.599 62.284 -1.685 RESID 4 (F): H 7.295 7.295 8.040 -0.745 RESID 5 (E): N 118.203 118.203 119.567 -1.364 RESID 5 (E): HA 3.841 3.841 3.909 -0.068 RESID 5 (E): C 178.279 178.279 179.047 -0.768 RESID 5 (E): CA 58.776 58.776 59.170 -0.394 RESID 5 (E): H 7.886 7.886 8.599 -0.713 RESID 6 (M): N 118.175 118.175 120.937 -2.762 RESID 6 (M): HA 3.243 3.243 3.800 -0.557 RESID 6 (M): C 177.116 177.116 178.062 -0.946 RESID 6 (M): CA 58.652 58.652 59.266 -0.613 RESID 7 (L): N 116.108 116.108 118.386 -2.278 RESID 7 (L): HA 3.954 3.954 3.951 0.003 RESID 7 (L): C 178.529 178.529 178.736 -0.207 RESID 7 (L): H 8.029 8.029 8.220 -0.191 RESID 8 (R): N 120.650 120.650 120.105 0.545 RESID 8 (R): HA 3.563 3.563 3.852 -0.289 RESID 8 (R): C 180.117 180.117 178.763 1.354 RESID 8 (R): H 8.121 8.121 8.126 -0.005 RESID 9 (I): N 120.885 120.885 118.560 2.325 RESID 9 (I): HA 3.487 3.487 3.779 -0.292 RESID 9 (I): C 177.395 177.395 177.317 0.078 RESID 9 (I): H 7.619 7.619 7.968 -0.349 RESID 10 (D): N 117.684 117.684 117.832 -0.148 RESID 10 (D): C 177.857 177.857 178.155 -0.298 RESID 10 (D): CA 58.262 58.262 56.961 1.301 RESID 10 (D): H 8.012 8.012 7.991 0.021 RESID 11 (E): N 115.103 115.103 115.841 -0.738 RESID 11 (E): HA 4.548 4.548 4.571 -0.023 RESID 11 (E): C 178.204 178.204 177.503 0.701 RESID 11 (E): CA 55.407 55.407 55.945 -0.538 RESID 11 (E): H 8.837 8.837 8.292 0.545 RESID 12 (G): N 109.255 109.255 108.561 0.694 RESID 12 (G): C 170.041 170.041 171.929 -1.888 RESID 13 (L): N 117.280 117.280 121.461 -4.181 RESID 13 (L): C 175.609 175.609 175.116 0.493 RESID 13 (L): H 7.770 7.770 8.211 -0.441 RESID 14 (R): N 126.444 126.444 125.082 1.362 RESID 14 (R): HA 4.665 4.665 4.655 0.010 RESID 14 (R): C 175.900 175.900 175.903 -0.003 RESID 14 (R): CA 54.091 54.091 54.879 -0.788 RESID 14 (R): H 8.272 8.272 8.228 0.044 RESID 15 (L): N 122.951 122.951 121.326 1.625 RESID 15 (L): C 173.723 173.723 176.046 -2.323 RESID 15 (L): H 8.806 8.806 8.650 0.156 RESID 16 (K): N 114.983 114.983 119.353 -4.370 RESID 16 (K): HA 5.421 5.421 5.259 0.162 RESID 16 (K): C 176.104 176.104 176.752 -0.648 RESID 16 (K): CA 53.588 53.588 54.201 -0.613 RESID 16 (K): H 7.124 7.124 7.317 -0.193 RESID 17 (I): N 120.664 120.664 126.322 -5.658 RESID 17 (I): HA 4.133 4.133 4.291 -0.158 RESID 17 (I): C 174.773 174.773 176.490 -1.717 RESID 17 (I): H 7.556 7.556 8.257 -0.701 RESID 18 (Y): N 127.713 127.713 125.979 1.734 RESID 18 (Y): HA 5.114 5.114 5.115 -0.001 RESID 18 (Y): C 172.709 172.709 173.525 -0.816 RESID 18 (Y): CA 55.288 55.288 55.293 -0.005 RESID 18 (Y): H 9.391 9.391 9.090 0.301 RESID 19 (K): N 122.584 122.584 120.907 1.677 RESID 19 (K): HA 4.563 4.563 4.552 0.011 RESID 19 (K): C 176.060 176.060 176.222 -0.162 RESID 19 (K): CA 55.025 55.025 55.005 0.020 RESID 19 (K): H 8.342 8.342 8.412 -0.070 RESID 20 (D): N 124.864 124.864 124.503 0.361 RESID 20 (D): HA 4.571 4.571 4.753 -0.182 RESID 20 (D): C 178.088 178.088 178.269 -0.181 RESID 20 (D): CA 52.720 52.720 53.180 -0.460 RESID 20 (D): H 8.509 8.509 8.816 -0.307 RESID 21 (T): N 110.253 110.253 109.381 0.872 RESID 21 (T): HA 3.978 3.978 4.045 -0.067 RESID 21 (T): C 175.847 175.847 175.728 0.119 RESID 21 (T): CA 65.115 65.115 64.857 0.258 RESID 21 (T): H 7.975 7.975 8.563 -0.588 RESID 22 (E): N 120.058 120.058 120.090 -0.032 RESID 22 (E): HA 4.160 4.160 4.235 -0.075 RESID 22 (E): C 175.511 175.511 176.352 -0.841 RESID 22 (E): CA 55.972 55.972 55.605 0.367 RESID 23 (G): N 106.801 106.801 106.717 0.084 RESID 23 (G): C 173.498 173.498 174.025 -0.527 RESID 23 (G): H 7.831 7.831 7.832 -0.001 RESID 24 (Y): N 120.577 120.577 119.572 1.005 RESID 24 (Y): HA 4.949 4.949 4.510 0.439 RESID 24 (Y): C 177.646 177.646 175.810 1.836 RESID 24 (Y): CA 54.705 54.705 56.474 -1.769 RESID 24 (Y): H 8.190 8.190 8.079 0.111 RESID 25 (Y): N 122.599 122.599 123.191 -0.592 RESID 25 (Y): HA 4.893 4.893 4.890 0.003 RESID 25 (Y): C 175.225 175.225 176.202 -0.977 RESID 25 (Y): CA 59.831 59.831 60.013 -0.182 RESID 25 (Y): H 8.730 8.730 8.882 -0.152 RESID 26 (T): N 120.566 120.566 118.042 2.524 RESID 26 (T): C 170.704 170.704 172.607 -1.903 RESID 26 (T): CA 60.848 60.848 61.278 -0.430 RESID 26 (T): H 9.394 9.394 9.066 0.328 RESID 27 (I): N 120.480 120.480 120.677 -0.197 RESID 27 (I): HA 4.635 4.635 4.516 0.119 RESID 27 (I): C 172.588 172.588 174.635 -2.047 RESID 27 (I): H 8.842 8.842 8.526 0.316 RESID 28 (G): N 112.034 112.034 112.805 -0.771 RESID 28 (G): C 174.725 174.725 174.198 0.527 RESID 28 (G): H 8.585 8.585 8.800 -0.215 RESID 29 (I): N 134.307 134.307 125.116 9.191 RESID 29 (I): C 176.641 176.641 176.634 0.007 RESID 29 (I): H 10.269 10.269 8.651 1.618 RESID 30 (G): N 107.697 107.697 112.456 -4.759 RESID 30 (G): C 173.103 173.103 174.213 -1.110 RESID 30 (G): CA 46.647 46.647 46.064 0.583 RESID 30 (G): H 8.159 8.159 8.395 -0.236 RESID 31 (H): N 115.580 115.580 120.085 -4.505 RESID 31 (H): HA 4.344 4.344 4.647 -0.303 RESID 31 (H): C 173.242 173.242 174.500 -1.258 RESID 31 (H): CA 56.657 56.657 54.571 2.086 RESID 31 (H): H 8.274 8.274 8.383 -0.109 RESID 32 (L): N 131.965 131.965 128.621 3.344 RESID 32 (L): C 176.441 176.441 175.658 0.783 RESID 32 (L): H 7.916 7.916 8.762 -0.846 RESID 33 (L): N 125.891 125.891 126.342 -0.451 RESID 33 (L): HA 4.497 4.497 4.362 0.135 RESID 33 (L): C 176.188 176.188 177.129 -0.941 RESID 33 (L): H 9.078 9.078 8.784 0.294 RESID 34 (T): N 109.694 109.694 109.025 0.669 RESID 34 (T): HA 4.465 4.465 4.392 0.073 RESID 34 (T): C 171.627 171.627 172.306 -0.679 RESID 34 (T): CA 60.050 60.050 61.360 -1.310 RESID 34 (T): H 7.266 7.266 7.382 -0.116 RESID 35 (K): N 124.851 124.851 122.568 2.283 RESID 35 (K): C 176.730 176.730 176.762 -0.032 RESID 35 (K): H 8.583 8.583 8.283 0.300 RESID 36 (S): N 119.457 119.457 117.701 1.756 RESID 36 (S): H 8.748 8.748 7.816 0.932 RESID 37 (P): HA 4.885 4.885 4.580 0.305 RESID 37 (P): C 177.051 177.051 176.810 0.241 RESID 37 (P): CA 63.229 63.229 63.436 -0.207 RESID 38 (S): N 116.302 116.302 116.109 0.193 RESID 38 (S): HA 4.730 4.730 4.572 0.158 RESID 38 (S): C 174.400 174.400 175.310 -0.910 RESID 38 (S): CA 56.315 56.315 56.687 -0.372 RESID 38 (S): H 8.230 8.230 7.755 0.475 RESID 39 (L): N 133.066 133.066 130.485 2.581 RESID 39 (L): HA 3.444 3.444 3.351 0.093 RESID 39 (L): C 178.462 178.462 177.570 0.892 RESID 39 (L): H 8.961 8.961 8.793 0.168 RESID 40 (N): N 116.781 116.781 117.515 -0.734 RESID 40 (N): C 178.279 178.279 177.435 0.844 RESID 40 (N): H 8.282 8.282 8.221 0.061 RESID 41 (A): N 123.917 123.917 122.976 0.941 RESID 41 (A): HA 4.213 4.213 3.997 0.216 RESID 41 (A): C 179.882 179.882 178.894 0.988 RESID 41 (A): CA 54.713 54.713 54.929 -0.216 RESID 41 (A): H 7.746 7.746 7.592 0.154 RESID 42 (A): N 120.972 120.972 121.298 -0.326 RESID 42 (A): HA 3.741 3.741 3.876 -0.135 RESID 42 (A): C 178.822 178.822 179.454 -0.632 RESID 42 (A): CA 55.433 55.433 55.105 0.328 RESID 42 (A): H 7.593 7.593 7.858 -0.265 RESID 43 (K): N 117.113 117.113 118.137 -1.024 RESID 43 (K): C 177.715 177.715 178.921 -1.206 RESID 43 (K): H 8.400 8.400 8.251 0.149 RESID 44 (S): N 113.825 113.825 115.252 -1.427 RESID 44 (S): C 177.955 177.955 176.608 1.347 RESID 44 (S): CA 61.708 61.708 61.396 0.312 RESID 44 (S): H 7.927 7.927 8.147 -0.220 RESID 45 (E): N 120.104 120.104 121.231 -1.127 RESID 45 (E): HA 4.121 4.121 4.043 0.078 RESID 45 (E): C 179.367 179.367 179.151 0.216 RESID 45 (E): CA 58.516 58.516 59.000 -0.484 RESID 46 (L): N 122.714 122.714 122.367 0.347 RESID 46 (L): C 177.304 177.304 178.309 -1.005 RESID 46 (L): H 8.304 8.304 8.318 -0.014 RESID 47 (D): N 120.220 120.220 119.881 0.339 RESID 47 (D): C 181.023 181.023 179.127 1.896 RESID 47 (D): CA 57.266 57.266 57.419 -0.153 RESID 47 (D): H 8.651 8.651 8.426 0.225 RESID 48 (K): N 120.884 120.884 120.007 0.877 RESID 48 (K): HA 4.010 4.010 4.064 -0.054 RESID 48 (K): C 178.238 178.238 178.307 -0.069 RESID 48 (K): CA 59.110 59.110 58.871 0.239 RESID 48 (K): H 7.794 7.794 7.932 -0.138 RESID 49 (A): N 121.076 121.076 121.932 -0.856 RESID 49 (A): HA 4.166 4.166 4.222 -0.056 RESID 49 (A): C 179.471 179.471 179.200 0.271 RESID 49 (A): CA 54.367 54.367 54.556 -0.189 RESID 49 (A): H 7.926 7.926 7.968 -0.042 RESID 50 (I): N 114.845 114.845 115.949 -1.104 RESID 50 (I): HA 4.077 4.077 4.050 0.027 RESID 50 (I): C 177.256 177.256 177.209 0.047 RESID 50 (I): H 8.379 8.379 7.713 0.666 RESID 51 (G): N 109.206 109.206 109.791 -0.585 RESID 51 (G): C 173.731 173.731 173.778 -0.047 RESID 51 (G): H 8.380 8.380 8.380 -0.000 RESID 52 (R): N 115.489 115.489 116.553 -1.064 RESID 52 (R): HA 4.566 4.566 4.523 0.043 RESID 52 (R): C 172.318 172.318 173.394 -1.076 RESID 52 (R): H 7.656 7.656 7.632 0.024 RESID 53 (N): N 115.422 115.422 120.470 -5.048 RESID 53 (N): C 175.434 175.434 174.994 0.440 RESID 53 (N): H 8.275 8.275 8.687 -0.412 RESID 54 (T): N 119.611 119.611 118.030 1.581 RESID 54 (T): HA 4.303 4.303 4.498 -0.195 RESID 54 (T): C 177.316 177.316 174.679 2.637 RESID 54 (T): CA 63.742 63.742 60.889 2.853 RESID 54 (T): H 9.079 9.079 8.769 0.310 RESID 55 (N): N 120.102 120.102 118.444 1.658 RESID 55 (N): C 175.771 175.771 175.670 0.101 RESID 55 (N): H 9.477 9.477 8.342 1.135 RESID 56 (G): N 102.932 102.932 108.253 -5.321 RESID 56 (G): C 172.123 172.123 172.908 -0.785 RESID 56 (G): H 8.688 8.688 7.799 0.889 RESID 57 (V): N 120.312 120.312 118.573 1.739 RESID 57 (V): HA 5.120 5.120 5.292 -0.172 RESID 57 (V): C 174.887 174.887 174.884 0.003 RESID 57 (V): CA 60.665 60.665 59.692 0.973 RESID 57 (V): H 7.473 7.473 7.423 0.050 RESID 58 (I): N 116.909 116.909 121.355 -4.446 RESID 58 (I): HA 4.875 4.875 5.093 -0.218 RESID 58 (I): C 175.410 175.410 175.215 0.195 RESID 58 (I): H 8.545 8.545 9.075 -0.530 RESID 59 (T): N 109.210 109.210 112.609 -3.399 RESID 59 (T): HA 4.619 4.619 4.661 -0.042 RESID 59 (T): C 176.379 176.379 174.813 1.566 RESID 59 (T): CA 59.842 59.842 60.185 -0.343 RESID 59 (T): H 8.694 8.694 9.056 -0.362 RESID 60 (K): N 121.466 121.466 121.690 -0.224 RESID 60 (K): HA 3.865 3.865 3.958 -0.093 RESID 60 (K): C 178.086 178.086 178.332 -0.246 RESID 60 (K): CA 60.857 60.857 60.462 0.395 RESID 60 (K): H 9.147 9.147 8.818 0.329 RESID 61 (D): N 117.243 117.243 118.400 -1.157 RESID 61 (D): HA 4.350 4.350 4.410 -0.060 RESID 61 (D): C 179.628 179.628 179.025 0.603 RESID 61 (D): CA 57.194 57.194 57.525 -0.331 RESID 61 (D): H 8.252 8.252 8.536 -0.284 RESID 62 (E): N 121.473 121.473 120.195 1.278 RESID 62 (E): HA 3.883 3.883 4.068 -0.185 RESID 62 (E): C 178.781 178.781 178.825 -0.044 RESID 62 (E): H 7.713 7.713 7.896 -0.183 RESID 63 (A): N 121.213 121.213 122.795 -1.582 RESID 63 (A): HA 3.894 3.894 3.953 -0.059 RESID 63 (A): C 180.801 180.801 179.765 1.036 RESID 63 (A): CA 55.104 55.104 55.689 -0.585 RESID 63 (A): H 8.564 8.564 8.398 0.166 RESID 64 (E): N 119.853 119.853 118.218 1.635 RESID 64 (E): HA 4.185 4.185 4.189 -0.004 RESID 64 (E): C 177.889 177.889 178.925 -1.036 RESID 64 (E): CA 60.292 60.292 59.420 0.872 RESID 64 (E): H 8.423 8.423 8.390 0.033 RESID 65 (K): N 122.118 122.118 121.371 0.747 RESID 65 (K): C 179.896 179.896 179.009 0.887 RESID 65 (K): CA 59.688 59.688 59.644 0.044 RESID 65 (K): H 7.893 7.893 8.008 -0.115 RESID 66 (L): N 118.262 118.262 119.319 -1.057 RESID 66 (L): C 177.988 177.988 179.103 -1.115 RESID 66 (L): H 7.705 7.705 8.101 -0.396 RESID 67 (F): N 118.838 118.838 120.241 -1.403 RESID 67 (F): HA 5.268 5.268 4.286 0.982 RESID 67 (F): C 177.256 177.256 177.546 -0.290 RESID 67 (F): CA 59.689 59.689 60.884 -1.195 RESID 67 (F): H 8.060 8.060 8.464 -0.404 RESID 68 (N): N 117.691 117.691 117.407 0.284 RESID 68 (N): C 178.790 178.790 177.579 1.211 RESID 68 (N): H 8.473 8.473 8.576 -0.103 RESID 69 (Q): N 118.450 118.450 119.189 -0.739 RESID 69 (Q): C 178.971 178.971 178.452 0.519 RESID 69 (Q): H 7.788 7.788 8.093 -0.305 RESID 70 (D): N 123.108 123.108 120.947 2.161 RESID 70 (D): C 179.925 179.925 178.984 0.941 RESID 70 (D): H 8.857 8.857 8.467 0.390 RESID 71 (V): N 125.622 125.622 120.715 4.907 RESID 71 (V): HA 3.591 3.591 3.481 0.110 RESID 71 (V): C 177.173 177.173 177.541 -0.368 RESID 71 (V): CA 68.390 68.390 66.800 1.590 RESID 71 (V): H 9.017 9.017 8.349 0.668 RESID 72 (D): N 118.829 118.829 119.985 -1.156 RESID 72 (D): HA 4.353 4.353 4.248 0.105 RESID 72 (D): C 178.629 178.629 178.189 0.440 RESID 72 (D): CA 57.625 57.625 57.307 0.318 RESID 72 (D): H 7.605 7.605 8.148 -0.543 RESID 73 (A): N 119.829 119.829 121.713 -1.884 RESID 73 (A): HA 4.028 4.028 4.034 -0.006 RESID 73 (A): C 180.382 180.382 179.561 0.821 RESID 73 (A): CA 55.139 55.139 55.055 0.084 RESID 73 (A): H 8.344 8.344 8.254 0.090 RESID 74 (A): N 123.039 123.039 121.830 1.209 RESID 74 (A): HA 4.167 4.167 3.979 0.188 RESID 74 (A): C 179.701 179.701 179.532 0.169 RESID 74 (A): CA 54.671 54.671 54.904 -0.233 RESID 74 (A): H 7.877 7.877 7.717 0.160 RESID 75 (V): H 8.180 8.180 7.889 0.291 RESID 76 (R): N 117.752 117.752 119.923 -2.171 RESID 76 (R): HA 3.815 3.815 3.908 -0.093 RESID 76 (R): C 178.843 178.843 178.672 0.171 RESID 76 (R): H 8.416 8.416 8.635 -0.219 RESID 77 (G): N 105.782 105.782 106.960 -1.178 RESID 77 (G): C 176.137 176.137 176.053 0.084 RESID 77 (G): CA 46.057 46.057 46.804 -0.747 RESID 77 (G): H 8.010 8.010 8.120 -0.110 RESID 78 (I): N 121.765 121.765 122.057 -0.292 RESID 78 (I): C 177.166 177.166 178.274 -1.108 RESID 78 (I): H 7.502 7.502 7.751 -0.249 RESID 79 (L): N 115.166 115.166 117.797 -2.631 RESID 79 (L): HA 3.827 3.827 4.019 -0.192 RESID 79 (L): C 178.804 178.804 178.113 0.691 RESID 79 (L): H 7.903 7.903 8.038 -0.135 RESID 80 (R): N 114.734 114.734 114.609 0.125 RESID 80 (R): HA 4.327 4.327 4.313 0.014 RESID 80 (R): C 175.118 175.118 175.793 -0.675 RESID 80 (R): H 7.707 7.707 7.645 0.062 RESID 81 (N): N 120.809 120.809 118.737 2.072 RESID 81 (N): C 174.581 174.581 175.212 -0.631 RESID 81 (N): H 7.498 7.498 7.507 -0.009 RESID 82 (A): N 127.902 127.902 129.623 -1.721 RESID 82 (A): HA 4.079 4.079 4.165 -0.086 RESID 82 (A): C 178.943 178.943 178.558 0.385 RESID 82 (A): CA 54.847 54.847 54.553 0.294 RESID 82 (A): H 8.849 8.849 8.968 -0.119 RESID 83 (K): N 114.166 114.166 117.349 -3.183 RESID 83 (K): HA 4.289 4.289 4.224 0.065 RESID 83 (K): C 177.907 177.907 178.605 -0.698 RESID 83 (K): CA 57.340 57.340 58.536 -1.196 RESID 83 (K): H 8.060 8.060 8.248 -0.188 RESID 84 (L): N 116.412 116.412 120.298 -3.886 RESID 84 (L): C 178.335 178.335 178.251 0.084 RESID 84 (L): H 7.531 7.531 8.391 -0.860 RESID 85 (K): N 121.080 121.080 120.623 0.457 RESID 85 (K): H 8.462 8.462 8.394 0.068 RESID 86 (P): C 179.959 179.959 179.193 0.766 RESID 87 (V): N 115.566 115.566 118.641 -3.075 RESID 87 (V): HA 3.744 3.744 3.765 -0.021 RESID 87 (V): C 178.545 178.545 178.190 0.355 RESID 87 (V): CA 65.504 65.504 66.142 -0.638 RESID 87 (V): H 6.893 6.893 7.268 -0.375 RESID 88 (Y): N 122.544 122.544 120.641 1.903 RESID 88 (Y): HA 3.899 3.899 4.148 -0.249 RESID 88 (Y): C 177.722 177.722 178.250 -0.528 RESID 88 (Y): CA 62.861 62.861 61.764 1.097 RESID 88 (Y): H 8.457 8.457 8.553 -0.096 RESID 89 (D): N 117.217 117.217 118.230 -1.013 RESID 89 (D): HA 4.321 4.321 4.356 -0.035 RESID 89 (D): C 177.849 177.849 178.405 -0.556 RESID 89 (D): H 9.103 9.103 8.893 0.210 RESID 90 (S): N 113.279 113.279 113.462 -0.183 RESID 90 (S): HA 4.424 4.424 4.349 0.075 RESID 90 (S): C 174.362 174.362 175.158 -0.796 RESID 90 (S): CA 59.655 59.655 59.265 0.390 RESID 90 (S): H 7.365 7.365 7.608 -0.243 RESID 91 (L): N 123.395 123.395 123.468 -0.073 RESID 91 (L): HA 4.424 4.424 4.519 -0.095 RESID 91 (L): C 176.268 176.268 176.848 -0.580 RESID 91 (L): H 7.458 7.458 7.330 0.128 RESID 92 (D): N 115.456 115.456 121.996 -6.540 RESID 92 (D): HA 4.623 4.623 4.478 0.145 RESID 92 (D): C 175.560 175.560 176.742 -1.182 RESID 92 (D): CA 52.176 52.176 53.978 -1.802 RESID 92 (D): H 7.401 7.401 8.457 -1.056 RESID 93 (A): N 119.761 119.761 122.086 -2.325 RESID 93 (A): HA 3.797 3.797 4.043 -0.246 RESID 93 (A): C 179.896 179.896 179.749 0.147 RESID 93 (A): H 8.687 8.687 8.537 0.150 RESID 94 (V): N 118.785 118.785 118.197 0.588 RESID 94 (V): C 177.307 177.307 177.844 -0.537 RESID 94 (V): CA 65.945 65.945 65.770 0.175 RESID 94 (V): H 7.822 7.822 7.582 0.240 RESID 95 (R): N 119.046 119.046 118.645 0.401 RESID 95 (R): HA 3.579 3.579 3.612 -0.033 RESID 95 (R): C 178.424 178.424 178.718 -0.294 RESID 95 (R): H 7.766 7.766 8.100 -0.334 RESID 96 (R): N 118.034 118.034 119.576 -1.542 RESID 96 (R): C 177.930 177.930 178.399 -0.469 RESID 96 (R): H 8.629 8.629 8.394 0.235 RESID 97 (A): N 119.949 119.949 121.347 -1.398 RESID 97 (A): HA 4.068 4.068 4.001 0.067 RESID 97 (A): C 178.702 178.702 178.914 -0.212 RESID 97 (A): CA 55.368 55.368 55.099 0.269 RESID 97 (A): H 7.028 7.028 7.446 -0.418 RESID 98 (A): N 118.852 118.852 121.098 -2.246 RESID 98 (A): C 177.525 177.525 179.121 -1.596 RESID 98 (A): CA 55.322 55.322 54.471 0.851 RESID 98 (A): H 7.200 7.200 7.223 -0.023 RESID 99 (A): N 119.728 119.728 121.431 -1.703 RESID 99 (A): HA 3.534 3.534 3.959 -0.425 RESID 99 (A): CA 55.596 55.596 55.065 0.531 RESID 99 (A): H 7.795 7.795 7.629 0.166 RESID 100 (I): N 116.243 116.243 118.069 -1.826 RESID 100 (I): HA 3.451 3.451 3.713 -0.262 RESID 100 (I): C 176.994 176.994 178.098 -1.104 RESID 100 (I): H 8.093 8.093 8.242 -0.149 RESID 101 (N): N 116.433 116.433 117.584 -1.151 RESID 101 (N): HA 4.258 4.258 4.561 -0.303 RESID 101 (N): C 177.449 177.449 176.692 0.757 RESID 101 (N): CA 56.826 56.826 55.421 1.405 RESID 101 (N): H 8.097 8.097 8.215 -0.118 RESID 102 (M): N 113.936 113.936 118.969 -5.033 RESID 102 (M): HA 3.657 3.657 4.408 -0.751 RESID 102 (M): CA 61.050 61.050 56.639 4.411 RESID 102 (M): H 7.719 7.719 7.673 0.046 RESID 103 (V): N 105.507 105.507 112.056 -6.549 RESID 103 (V): C 175.510 175.510 175.932 -0.422 RESID 103 (V): CA 61.665 61.665 61.186 0.479 RESID 103 (V): H 7.320 7.320 7.242 0.078 RESID 104 (F): N 126.466 126.466 124.123 2.343 RESID 104 (F): C 176.939 176.939 174.551 2.388 RESID 104 (F): H 7.877 7.877 7.556 0.321 RESID 105 (Q): N 119.920 119.920 119.312 0.608 RESID 105 (Q): C 174.943 174.943 174.351 0.592 RESID 105 (Q): H 8.540 8.540 8.239 0.301 RESID 106 (M): N 117.242 117.242 117.918 -0.676 RESID 106 (M): HA 4.146 4.146 4.650 -0.504 RESID 106 (M): C 177.126 177.126 177.001 0.125 RESID 106 (M): CA 54.786 54.786 54.320 0.466 RESID 106 (M): H 8.869 8.869 7.578 1.291 RESID 107 (G): N 107.963 107.963 107.614 0.349 RESID 107 (G): C 174.858 174.858 175.037 -0.179 RESID 107 (G): CA 46.098 46.098 44.308 1.790 RESID 107 (G): H 7.819 7.819 8.083 -0.264 RESID 108 (E): N 122.988 122.988 121.838 1.150 RESID 108 (E): C 179.500 179.500 178.536 0.964 RESID 108 (E): H 8.778 8.778 9.024 -0.246 RESID 109 (T): N 112.024 112.024 114.838 -2.814 RESID 109 (T): HA 4.193 4.193 4.123 0.070 RESID 109 (T): C 178.149 178.149 176.734 1.415 RESID 109 (T): CA 65.018 65.018 67.728 -2.710 RESID 109 (T): H 8.617 8.617 8.430 0.187 RESID 110 (G): N 116.155 116.155 109.828 6.327 RESID 110 (G): C 175.727 175.727 175.622 0.105 RESID 110 (G): H 8.631 8.631 7.910 0.721 RESID 111 (V): N 120.428 120.428 122.770 -2.342 RESID 111 (V): HA 3.636 3.636 3.603 0.033 RESID 111 (V): C 179.055 179.055 177.968 1.087 RESID 111 (V): CA 67.128 67.128 66.201 0.927 RESID 111 (V): H 8.073 8.073 7.605 0.468 RESID 112 (A): N 124.050 124.050 122.692 1.358 RESID 112 (A): HA 4.215 4.215 4.236 -0.021 RESID 112 (A): C 180.059 180.059 179.963 0.096 RESID 112 (A): CA 55.420 55.420 55.106 0.314 RESID 112 (A): H 8.297 8.297 8.488 -0.191 RESID 113 (G): N 105.820 105.820 106.629 -0.809 RESID 113 (G): C 175.656 175.656 175.655 0.001 RESID 113 (G): CA 47.018 47.018 46.870 0.148 RESID 113 (G): H 8.218 8.218 8.142 0.076 RESID 114 (F): N 122.441 122.441 122.243 0.198 RESID 114 (F): HA 4.208 4.208 4.272 -0.064 RESID 114 (F): C 177.316 177.316 177.849 -0.533 RESID 114 (F): CA 59.874 59.874 60.287 -0.413 RESID 114 (F): H 8.111 8.111 8.203 -0.092 RESID 115 (T): N 114.602 114.602 113.566 1.036 RESID 115 (T): C 176.611 176.611 176.813 -0.202 RESID 115 (T): CA 66.636 66.636 65.502 1.134 RESID 115 (T): H 8.378 8.378 8.513 -0.135 RESID 116 (N): N 119.071 119.071 119.207 -0.136 RESID 116 (N): H 8.276 8.276 7.950 0.326 RESID 117 (S): C 174.833 174.833 174.168 0.665 RESID 118 (L): N 121.114 121.114 122.512 -1.398 RESID 118 (L): HA 4.172 4.172 3.731 0.441 RESID 118 (L): C 177.954 177.954 177.999 -0.045 RESID 118 (L): H 7.336 7.336 7.065 0.271 RESID 119 (R): N 117.315 117.315 118.506 -1.191 RESID 119 (R): HA 4.051 4.051 3.910 0.141 RESID 119 (R): C 178.720 178.720 177.940 0.780 RESID 119 (R): CA 58.621 58.621 59.507 -0.886 RESID 119 (R): H 8.329 8.329 8.356 -0.027 RESID 120 (M): N 115.507 115.507 117.372 -1.865 RESID 120 (M): HA 3.969 3.969 4.161 -0.192 RESID 120 (M): C 178.161 178.161 178.648 -0.487 RESID 120 (M): CA 59.029 59.029 57.708 1.321 RESID 120 (M): H 7.408 7.408 7.864 -0.456 RESID 121 (L): N 117.639 117.639 119.319 -1.680 RESID 121 (L): HA 3.853 3.853 3.951 -0.098 RESID 121 (L): C 179.852 179.852 179.757 0.095 RESID 121 (L): H 7.681 7.681 7.716 -0.035 RESID 122 (Q): N 120.423 120.423 119.591 0.832 RESID 122 (Q): HA 3.945 3.945 4.028 -0.083 RESID 122 (Q): C 176.976 176.976 177.795 -0.819 RESID 122 (Q): CA 59.390 59.390 58.230 1.160 RESID 122 (Q): H 8.689 8.689 8.155 0.534 RESID 123 (Q): N 113.631 113.631 115.619 -1.988 RESID 123 (Q): HA 4.072 4.072 4.210 -0.138 RESID 123 (Q): C 174.455 174.455 175.081 -0.626 RESID 123 (Q): CA 55.180 55.180 55.571 -0.391 RESID 123 (Q): H 7.251 7.251 7.466 -0.215 RESID 124 (K): N 114.745 114.745 114.491 0.254 RESID 124 (K): C 174.910 174.910 175.151 -0.241 RESID 124 (K): H 7.291 7.291 7.381 -0.090 RESID 125 (R): N 119.533 119.533 118.665 0.868 RESID 125 (R): HA 4.237 4.237 4.182 0.055 RESID 125 (R): C 177.182 177.182 176.351 0.831 RESID 125 (R): CA 54.186 54.186 54.540 -0.354 RESID 125 (R): H 7.715 7.715 7.858 -0.143 RESID 126 (W): N 119.232 119.232 123.539 -4.307 RESID 126 (W): C 178.891 178.891 177.707 1.184 RESID 126 (W): H 6.888 6.888 7.443 -0.555 RESID 127 (D): N 116.481 116.481 117.731 -1.250 RESID 127 (D): HA 4.416 4.416 4.408 0.008 RESID 127 (D): C 178.854 178.854 178.537 0.317 RESID 127 (D): CA 57.690 57.690 57.987 -0.297 RESID 127 (D): H 8.548 8.548 8.864 -0.316 RESID 128 (E): N 120.565 120.565 120.338 0.227 RESID 128 (E): HA 3.953 3.953 4.026 -0.073 RESID 128 (E): C 179.945 179.945 178.241 1.704 RESID 128 (E): CA 59.556 59.556 59.093 0.464 RESID 128 (E): H 8.311 8.311 8.373 -0.062 RESID 129 (A): N 122.262 122.262 121.997 0.265 RESID 129 (A): HA 4.008 4.008 4.011 -0.003 RESID 129 (A): C 178.673 178.673 179.702 -1.029 RESID 129 (A): H 8.630 8.630 8.543 0.087 RESID 130 (A): N 119.515 119.515 121.248 -1.733 RESID 130 (A): C 179.789 179.789 179.600 0.189 RESID 130 (A): CA 55.691 55.691 55.190 0.501 RESID 130 (A): H 8.263 8.263 8.073 0.190 RESID 131 (V): N 117.584 117.584 118.752 -1.168 RESID 131 (V): HA 3.579 3.579 3.416 0.163 RESID 131 (V): C 178.341 178.341 178.305 0.036 RESID 131 (V): CA 66.122 66.122 66.739 -0.617 RESID 131 (V): H 7.883 7.883 8.231 -0.348 RESID 132 (N): N 118.267 118.267 118.222 0.045 RESID 132 (N): HA 4.328 4.328 4.457 -0.129 RESID 132 (N): C 178.969 178.969 178.192 0.777 RESID 132 (N): CA 56.825 56.825 55.968 0.857 RESID 133 (L): N 121.157 121.157 119.933 1.224 RESID 133 (L): C 179.658 179.658 179.359 0.299 RESID 133 (L): H 8.868 8.868 8.164 0.704 RESID 134 (A): N 121.551 121.551 119.905 1.646 RESID 134 (A): C 177.027 177.027 177.705 -0.678 RESID 134 (A): H 7.720 7.720 7.754 -0.034 RESID 135 (K): N 115.144 115.144 117.384 -2.240 RESID 135 (K): HA 4.407 4.407 4.138 0.269 RESID 135 (K): C 176.809 176.809 176.886 -0.077 RESID 135 (K): CA 55.912 55.912 57.272 -1.360 RESID 135 (K): H 7.276 7.276 7.700 -0.424 RESID 136 (S): N 115.694 115.694 114.310 1.384 RESID 136 (S): HA 4.427 4.427 4.537 -0.110 RESID 136 (S): C 174.351 174.351 176.255 -1.904 RESID 136 (S): CA 58.922 58.922 57.545 1.377 RESID 136 (S): H 7.550 7.550 7.570 -0.020 RESID 137 (R): N 122.410 122.410 122.045 0.365 RESID 137 (R): HA 4.248 4.248 4.249 -0.001 RESID 137 (R): C 178.462 178.462 177.920 0.542 RESID 137 (R): CA 58.567 58.567 59.108 -0.541 RESID 137 (R): H 8.694 8.694 8.982 -0.288 RESID 138 (W): N 119.884 119.884 121.496 -1.612 RESID 138 (W): HA 4.182 4.182 4.411 -0.229 RESID 138 (W): C 175.710 175.710 177.180 -1.470 RESID 138 (W): CA 62.100 62.100 59.836 2.264 RESID 138 (W): H 8.476 8.476 8.397 0.079 RESID 139 (Y): N 118.715 118.715 119.626 -0.911 RESID 139 (Y): HA 3.000 3.000 4.094 -1.094 RESID 139 (Y): C 175.701 175.701 177.265 -1.564 RESID 139 (Y): CA 60.196 60.196 61.691 -1.494 RESID 139 (Y): H 7.851 7.851 7.896 -0.045 RESID 140 (N): N 111.811 111.811 116.685 -4.874 RESID 140 (N): C 176.521 176.521 177.064 -0.543 RESID 141 (Q): N 117.421 117.421 117.088 0.333 RESID 141 (Q): C 176.598 176.598 176.158 0.440 RESID 141 (Q): H 7.779 7.779 7.503 0.277 RESID 142 (T): N 111.422 111.422 109.069 2.353 RESID 142 (T): H 7.046 7.046 7.704 -0.658 RESID 143 (P): HA 3.944 3.944 3.688 0.256 RESID 143 (P): C 178.463 178.463 177.606 0.857 RESID 144 (N): N 116.489 116.489 117.177 -0.688 RESID 144 (N): C 177.480 177.480 177.307 0.173 RESID 144 (N): CA 56.104 56.104 56.255 -0.151 RESID 144 (N): H 8.194 8.194 8.493 -0.299 RESID 145 (R): N 121.900 121.900 120.863 1.037 RESID 145 (R): HA 3.902 3.902 4.045 -0.143 RESID 145 (R): C 176.937 176.937 178.182 -1.245 RESID 145 (R): CA 57.561 57.561 59.276 -1.715 RESID 145 (R): H 7.854 7.854 8.272 -0.418 RESID 146 (A): N 119.119 119.119 121.562 -2.443 RESID 146 (A): HA 3.985 3.985 4.262 -0.277 RESID 146 (A): C 179.367 179.367 178.932 0.435 RESID 146 (A): CA 55.286 55.286 55.313 -0.027 RESID 146 (A): H 8.439 8.439 8.479 -0.040 RESID 147 (K): N 116.600 116.600 119.335 -2.735 RESID 147 (K): C 180.052 180.052 178.952 1.100 RESID 147 (K): CA 60.644 60.644 59.919 0.725 RESID 147 (K): H 8.066 8.066 8.108 -0.042 RESID 148 (R): N 119.327 119.327 118.856 0.471 RESID 148 (R): HA 3.774 3.774 3.941 -0.167 RESID 148 (R): C 180.211 180.211 178.896 1.315 RESID 148 (R): CA 60.416 60.416 59.401 1.016 RESID 148 (R): H 7.489 7.489 7.814 -0.325 RESID 149 (V): N 125.204 125.204 120.395 4.809 RESID 149 (V): HA 3.389 3.389 3.786 -0.397 RESID 149 (V): C 178.523 178.523 178.229 0.294 RESID 149 (V): CA 68.295 68.295 66.460 1.835 RESID 149 (V): H 8.876 8.876 7.791 1.085 RESID 150 (I): N 121.036 121.036 120.905 0.131 RESID 150 (I): HA 3.893 3.893 3.867 0.026 RESID 150 (I): C 178.541 178.541 178.135 0.406 RESID 150 (I): H 9.322 9.322 8.849 0.473 RESID 151 (T): N 117.932 117.932 116.789 1.143 RESID 151 (T): C 176.418 176.418 176.555 -0.137 RESID 151 (T): CA 67.495 67.495 67.642 -0.147 RESID 151 (T): H 8.382 8.382 8.522 -0.140 RESID 152 (T): N 121.769 121.769 119.767 2.002 RESID 152 (T): HA 4.117 4.117 4.186 -0.069 RESID 152 (T): C 176.328 176.328 176.284 0.044 RESID 152 (T): CA 67.646 67.646 66.861 0.785 RESID 152 (T): H 7.982 7.982 7.767 0.215 RESID 153 (F): N 120.509 120.509 121.363 -0.854 RESID 153 (F): C 177.848 177.848 177.357 0.491 RESID 153 (F): H 8.410 8.410 8.241 0.169 RESID 154 (R): N 117.947 117.947 119.583 -1.636 RESID 154 (R): C 178.389 178.389 178.470 -0.081 RESID 154 (R): CA 59.772 59.772 59.911 -0.140 RESID 154 (R): H 8.733 8.733 8.422 0.311 RESID 155 (T): N 105.055 105.055 108.859 -3.804 RESID 155 (T): HA 4.235 4.235 4.301 -0.066 RESID 155 (T): C 176.705 176.705 175.766 0.939 RESID 155 (T): CA 62.225 62.225 62.120 0.105 RESID 155 (T): H 8.219 8.219 7.906 0.313 RESID 156 (G): N 111.712 111.712 112.331 -0.619 RESID 156 (G): C 172.901 172.901 174.172 -1.271 RESID 156 (G): H 8.500 8.500 8.018 0.482 RESID 157 (T): N 108.367 108.367 110.537 -2.170 RESID 157 (T): HA 4.646 4.646 4.372 0.274 RESID 157 (T): C 174.042 174.042 173.029 1.013 RESID 157 (T): CA 58.745 58.745 59.391 -0.646 RESID 157 (T): H 7.568 7.568 7.253 0.315 RESID 158 (W): N 117.864 117.864 119.627 -1.763 RESID 158 (W): HA 5.024 5.024 4.915 0.109 RESID 158 (W): C 178.088 178.088 176.844 1.244 RESID 158 (W): CA 56.138 56.138 56.486 -0.348 RESID 158 (W): H 8.512 8.512 8.603 -0.091 RESID 159 (D): N 119.522 119.522 122.133 -2.611 RESID 159 (D): HA 4.196 4.196 4.457 -0.261 RESID 159 (D): C 177.430 177.430 178.088 -0.658 RESID 159 (D): CA 58.658 58.658 57.608 1.050 RESID 159 (D): H 7.972 7.972 7.825 0.147 RESID 160 (A): N 119.939 119.939 121.161 -1.222 RESID 160 (A): HA 4.173 4.173 4.179 -0.006 RESID 160 (A): C 177.293 177.293 177.928 -0.635 RESID 160 (A): CA 53.580 53.580 53.656 -0.076 RESID 160 (A): H 9.143 9.143 8.341 0.802 RESID 161 (Y): N 113.613 113.613 113.376 0.237 RESID 161 (Y): C 175.078 175.078 177.435 -2.357 RESID 161 (Y): H 8.071 8.071 8.015 0.056 RESID 162 (K): N 119.559 119.559 120.345 -0.786 RESID 162 (K): C 176.124 176.124 177.873 -1.749 RESID 162 (K): H 7.266 7.266 7.667 -0.401 RESID 163 (N): N 116.663 116.663 115.961 0.702 RESID 163 (N): HA 4.527 4.527 4.680 -0.153 RESID 163 (N): C 173.671 173.671 175.321 -1.650 RESID 163 (N): CA 54.041 54.041 53.503 0.538 RESID 163 (N): H 8.629 8.629 8.404 0.225 N HA C CA CB H RESID 3 (I): -3.383 ----- -2.402 ----- ----- 0.397 RESID 4 (F): 2.885 -0.116 -0.900 -1.685 ----- -0.745 RESID 5 (E): -1.364 -0.068 -0.768 -0.394 ----- -0.713 RESID 6 (M): -2.762 -0.557 -0.946 -0.613 ----- ----- RESID 7 (L): -2.278 0.003 -0.207 ----- ----- -0.191 RESID 8 (R): 0.545 -0.289 1.354 ----- ----- -0.005 RESID 9 (I): 2.325 -0.292 0.078 ----- ----- -0.349 RESID 10 (D): -0.148 ----- -0.298 1.301 ----- 0.021 RESID 11 (E): -0.738 -0.023 0.701 -0.538 ----- 0.545 RESID 12 (G): 0.694 ----- -1.888 ----- ----- ----- RESID 13 (L): -4.181 ----- 0.493 ----- ----- -0.441 RESID 14 (R): 1.362 0.010 -0.003 -0.788 ----- 0.044 RESID 15 (L): 1.625 ----- -2.323 ----- ----- 0.156 RESID 16 (K): -4.370 0.162 -0.648 -0.613 ----- -0.193 RESID 17 (I): -5.658 -0.158 -1.717 ----- ----- -0.701 RESID 18 (Y): 1.734 -0.001 -0.816 -0.005 ----- 0.301 RESID 19 (K): 1.677 0.011 -0.162 0.020 ----- -0.070 RESID 20 (D): 0.361 -0.182 -0.181 -0.460 ----- -0.307 RESID 21 (T): 0.872 -0.067 0.119 0.258 ----- -0.588 RESID 22 (E): -0.032 -0.075 -0.841 0.367 ----- ----- RESID 23 (G): 0.084 ----- -0.527 ----- ----- -0.001 RESID 24 (Y): 1.005 0.439 1.836 -1.769 ----- 0.111 RESID 25 (Y): -0.592 0.003 -0.977 -0.182 ----- -0.152 RESID 26 (T): 2.524 ----- -1.903 -0.430 ----- 0.328 RESID 27 (I): -0.197 0.119 -2.047 ----- ----- 0.316 RESID 28 (G): -0.771 ----- 0.527 ----- ----- -0.215 RESID 29 (I): 9.191 ----- 0.007 ----- ----- 1.618 RESID 30 (G): -4.759 ----- -1.110 0.583 ----- -0.236 RESID 31 (H): -4.505 -0.303 -1.258 2.086 ----- -0.109 RESID 32 (L): 3.344 ----- 0.783 ----- ----- -0.846 RESID 33 (L): -0.451 0.135 -0.941 ----- ----- 0.294 RESID 34 (T): 0.669 0.073 -0.679 -1.310 ----- -0.116 RESID 35 (K): 2.283 ----- -0.032 ----- ----- 0.300 RESID 36 (S): 1.756 ----- ----- ----- ----- 0.932 RESID 37 (P): ----- 0.305 0.241 -0.207 ----- ----- RESID 38 (S): 0.193 0.158 -0.910 -0.372 ----- 0.475 RESID 39 (L): 2.581 0.093 0.892 ----- ----- 0.168 RESID 40 (N): -0.734 ----- 0.844 ----- ----- 0.061 RESID 41 (A): 0.941 0.216 0.988 -0.216 ----- 0.154 RESID 42 (A): -0.326 -0.135 -0.632 0.328 ----- -0.265 RESID 43 (K): -1.024 ----- -1.206 ----- ----- 0.149 RESID 44 (S): -1.427 ----- 1.347 0.312 ----- -0.220 RESID 45 (E): -1.127 0.078 0.216 -0.484 ----- ----- RESID 46 (L): 0.347 ----- -1.005 ----- ----- -0.014 RESID 47 (D): 0.339 ----- 1.896 -0.153 ----- 0.225 RESID 48 (K): 0.877 -0.054 -0.069 0.239 ----- -0.138 RESID 49 (A): -0.856 -0.056 0.271 -0.189 ----- -0.042 RESID 50 (I): -1.104 0.027 0.047 ----- ----- 0.666 RESID 51 (G): -0.585 ----- -0.047 ----- ----- -0.000 RESID 52 (R): -1.064 0.043 -1.076 ----- ----- 0.024 RESID 53 (N): -5.048 ----- 0.440 ----- ----- -0.412 RESID 54 (T): 1.581 -0.195 2.637 2.853 ----- 0.310 RESID 55 (N): 1.658 ----- 0.101 ----- ----- 1.135 RESID 56 (G): -5.321 ----- -0.785 ----- ----- 0.889 RESID 57 (V): 1.739 -0.172 0.003 0.973 ----- 0.050 RESID 58 (I): -4.446 -0.218 0.195 ----- ----- -0.530 RESID 59 (T): -3.399 -0.042 1.566 -0.343 ----- -0.362 RESID 60 (K): -0.224 -0.093 -0.246 0.395 ----- 0.329 RESID 61 (D): -1.157 -0.060 0.603 -0.331 ----- -0.284 RESID 62 (E): 1.278 -0.185 -0.044 ----- ----- -0.183 RESID 63 (A): -1.582 -0.059 1.036 -0.585 ----- 0.166 RESID 64 (E): 1.635 -0.004 -1.036 0.872 ----- 0.033 RESID 65 (K): 0.747 ----- 0.887 0.044 ----- -0.115 RESID 66 (L): -1.057 ----- -1.115 ----- ----- -0.396 RESID 67 (F): -1.403 0.982 -0.290 -1.195 ----- -0.404 RESID 68 (N): 0.284 ----- 1.211 ----- ----- -0.103 RESID 69 (Q): -0.739 ----- 0.519 ----- ----- -0.305 RESID 70 (D): 2.161 ----- 0.941 ----- ----- 0.390 RESID 71 (V): 4.907 0.110 -0.368 1.590 ----- 0.668 RESID 72 (D): -1.156 0.105 0.440 0.318 ----- -0.543 RESID 73 (A): -1.884 -0.006 0.821 0.084 ----- 0.090 RESID 74 (A): 1.209 0.188 0.169 -0.233 ----- 0.160 RESID 75 (V): ----- ----- ----- ----- ----- 0.291 RESID 76 (R): -2.171 -0.093 0.171 ----- ----- -0.219 RESID 77 (G): -1.178 ----- 0.084 -0.747 ----- -0.110 RESID 78 (I): -0.292 ----- -1.108 ----- ----- -0.249 RESID 79 (L): -2.631 -0.192 0.691 ----- ----- -0.135 RESID 80 (R): 0.125 0.014 -0.675 ----- ----- 0.062 RESID 81 (N): 2.072 ----- -0.631 ----- ----- -0.009 RESID 82 (A): -1.721 -0.086 0.385 0.294 ----- -0.119 RESID 83 (K): -3.183 0.065 -0.698 -1.196 ----- -0.188 RESID 84 (L): -3.886 ----- 0.084 ----- ----- -0.860 RESID 85 (K): 0.457 ----- ----- ----- ----- 0.068 RESID 86 (P): ----- ----- 0.766 ----- ----- ----- RESID 87 (V): -3.075 -0.021 0.355 -0.638 ----- -0.375 RESID 88 (Y): 1.903 -0.249 -0.528 1.097 ----- -0.096 RESID 89 (D): -1.013 -0.035 -0.556 ----- ----- 0.210 RESID 90 (S): -0.183 0.075 -0.796 0.390 ----- -0.243 RESID 91 (L): -0.073 -0.095 -0.580 ----- ----- 0.128 RESID 92 (D): -6.540 0.145 -1.182 -1.802 ----- -1.056 RESID 93 (A): -2.325 -0.246 0.147 ----- ----- 0.150 RESID 94 (V): 0.588 ----- -0.537 0.175 ----- 0.240 RESID 95 (R): 0.401 -0.033 -0.294 ----- ----- -0.334 RESID 96 (R): -1.542 ----- -0.469 ----- ----- 0.235 RESID 97 (A): -1.398 0.067 -0.212 0.269 ----- -0.418 RESID 98 (A): -2.246 ----- -1.596 0.851 ----- -0.023 RESID 99 (A): -1.703 -0.425 ----- 0.531 ----- 0.166 RESID 100 (I): -1.826 -0.262 -1.104 ----- ----- -0.149 RESID 101 (N): -1.151 -0.303 0.757 1.405 ----- -0.118 RESID 102 (M): -5.033 -0.751 ----- 4.411 ----- 0.046 RESID 103 (V): -6.549 ----- -0.422 0.479 ----- 0.078 RESID 104 (F): 2.343 ----- 2.388 ----- ----- 0.321 RESID 105 (Q): 0.608 ----- 0.592 ----- ----- 0.301 RESID 106 (M): -0.676 -0.504 0.125 0.466 ----- 1.291 RESID 107 (G): 0.349 ----- -0.179 1.790 ----- -0.264 RESID 108 (E): 1.150 ----- 0.964 ----- ----- -0.246 RESID 109 (T): -2.814 0.070 1.415 -2.710 ----- 0.187 RESID 110 (G): 6.327 ----- 0.105 ----- ----- 0.721 RESID 111 (V): -2.342 0.033 1.087 0.927 ----- 0.468 RESID 112 (A): 1.358 -0.021 0.096 0.314 ----- -0.191 RESID 113 (G): -0.809 ----- 0.001 0.148 ----- 0.076 RESID 114 (F): 0.198 -0.064 -0.533 -0.413 ----- -0.092 RESID 115 (T): 1.036 ----- -0.202 1.134 ----- -0.135 RESID 116 (N): -0.136 ----- ----- ----- ----- 0.326 RESID 117 (S): ----- ----- 0.665 ----- ----- ----- RESID 118 (L): -1.398 0.441 -0.045 ----- ----- 0.271 RESID 119 (R): -1.191 0.141 0.780 -0.886 ----- -0.027 RESID 120 (M): -1.865 -0.192 -0.487 1.321 ----- -0.456 RESID 121 (L): -1.680 -0.098 0.095 ----- ----- -0.035 RESID 122 (Q): 0.832 -0.083 -0.819 1.160 ----- 0.534 RESID 123 (Q): -1.988 -0.138 -0.626 -0.391 ----- -0.215 RESID 124 (K): 0.254 ----- -0.241 ----- ----- -0.090 RESID 125 (R): 0.868 0.055 0.831 -0.354 ----- -0.143 RESID 126 (W): -4.307 ----- 1.184 ----- ----- -0.555 RESID 127 (D): -1.250 0.008 0.317 -0.297 ----- -0.316 RESID 128 (E): 0.227 -0.073 1.704 0.464 ----- -0.062 RESID 129 (A): 0.265 -0.003 -1.029 ----- ----- 0.087 RESID 130 (A): -1.733 ----- 0.189 0.501 ----- 0.190 RESID 131 (V): -1.168 0.163 0.036 -0.617 ----- -0.348 RESID 132 (N): 0.045 -0.129 0.777 0.857 ----- ----- RESID 133 (L): 1.224 ----- 0.299 ----- ----- 0.704 RESID 134 (A): 1.646 ----- -0.678 ----- ----- -0.034 RESID 135 (K): -2.240 0.269 -0.077 -1.360 ----- -0.424 RESID 136 (S): 1.384 -0.110 -1.904 1.377 ----- -0.020 RESID 137 (R): 0.365 -0.001 0.542 -0.541 ----- -0.288 RESID 138 (W): -1.612 -0.229 -1.470 2.264 ----- 0.079 RESID 139 (Y): -0.911 -1.094 -1.564 -1.494 ----- -0.045 RESID 140 (N): -4.874 ----- -0.543 ----- ----- ----- RESID 141 (Q): 0.333 ----- 0.440 ----- ----- 0.277 RESID 142 (T): 2.353 ----- ----- ----- ----- -0.658 RESID 143 (P): ----- 0.256 0.857 ----- ----- ----- RESID 144 (N): -0.688 ----- 0.173 -0.151 ----- -0.299 RESID 145 (R): 1.037 -0.143 -1.245 -1.715 ----- -0.418 RESID 146 (A): -2.443 -0.277 0.435 -0.027 ----- -0.040 RESID 147 (K): -2.735 ----- 1.100 0.725 ----- -0.042 RESID 148 (R): 0.471 -0.167 1.315 1.016 ----- -0.325 RESID 149 (V): 4.809 -0.397 0.294 1.835 ----- 1.085 RESID 150 (I): 0.131 0.026 0.406 ----- ----- 0.473 RESID 151 (T): 1.143 ----- -0.137 -0.147 ----- -0.140 RESID 152 (T): 2.002 -0.069 0.044 0.785 ----- 0.215 RESID 153 (F): -0.854 ----- 0.491 ----- ----- 0.169 RESID 154 (R): -1.636 ----- -0.081 -0.140 ----- 0.311 RESID 155 (T): -3.804 -0.066 0.939 0.105 ----- 0.313 RESID 156 (G): -0.619 ----- -1.271 ----- ----- 0.482 RESID 157 (T): -2.170 0.274 1.013 -0.646 ----- 0.315 RESID 158 (W): -1.763 0.109 1.244 -0.348 ----- -0.091 RESID 159 (D): -2.611 -0.261 -0.658 1.050 ----- 0.147 RESID 160 (A): -1.222 -0.006 -0.635 -0.076 ----- 0.802 RESID 161 (Y): 0.237 ----- -2.357 ----- ----- 0.056 RESID 162 (K): -0.786 ----- -1.749 ----- ----- -0.401 RESID 163 (N): 0.702 -0.153 -1.650 0.538 ----- 0.225 DATA CS_STAT_INFO N RMS: 2.359 ppm Count: 157 Average Difference: 0.531 +/- 2.305 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 108 Average Difference: 0.016 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.947 ppm Count: 154 Average Difference: 0.087 +/- 0.946 ppm DATA CS_STAT_INFO CA RMS: 1.052 ppm Count: 93 Average Difference: -0.128 +/- 1.050 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 152 Average Difference: -0.009 +/- 0.410 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (N): N 115.717 115.717 119.211 -3.494 RESID 2 (N): HA 4.511 4.511 4.607 -0.096 RESID 2 (N): CA 52.425 52.425 52.157 0.268 RESID 2 (N): H 6.884 6.884 7.720 -0.836 RESID 3 (I): N 116.556 116.556 119.976 -3.420 RESID 3 (I): C 174.025 174.025 176.423 -2.398 RESID 3 (I): H 8.891 8.891 8.490 0.401 RESID 4 (F): N 121.687 121.687 119.049 2.638 RESID 4 (F): HA 4.078 4.078 4.209 -0.131 RESID 4 (F): C 177.177 177.177 178.113 -0.936 RESID 4 (F): CA 60.599 60.599 62.197 -1.598 RESID 4 (F): H 7.295 7.295 8.023 -0.728 RESID 5 (E): N 118.203 118.203 119.150 -0.947 RESID 5 (E): HA 3.841 3.841 3.966 -0.125 RESID 5 (E): C 178.279 178.279 179.133 -0.854 RESID 5 (E): CA 58.776 58.776 58.979 -0.203 RESID 5 (E): H 7.886 7.886 8.623 -0.737 RESID 6 (M): N 118.175 118.175 120.952 -2.777 RESID 6 (M): HA 3.243 3.243 3.809 -0.566 RESID 6 (M): C 177.116 177.116 178.253 -1.137 RESID 6 (M): CA 58.652 58.652 59.310 -0.658 RESID 7 (L): N 116.108 116.108 118.397 -2.289 RESID 7 (L): HA 3.954 3.954 3.918 0.036 RESID 7 (L): C 178.529 178.529 178.905 -0.376 RESID 7 (L): H 8.029 8.029 8.195 -0.166 RESID 8 (R): N 120.650 120.650 119.330 1.320 RESID 8 (R): HA 3.563 3.563 3.797 -0.234 RESID 8 (R): C 180.117 180.117 179.220 0.897 RESID 8 (R): H 8.121 8.121 8.116 0.005 RESID 9 (I): N 120.885 120.885 119.281 1.604 RESID 9 (I): HA 3.487 3.487 3.771 -0.284 RESID 9 (I): C 177.395 177.395 177.249 0.146 RESID 9 (I): H 7.619 7.619 7.928 -0.309 RESID 10 (D): N 117.684 117.684 117.816 -0.132 RESID 10 (D): C 177.857 177.857 178.164 -0.307 RESID 10 (D): CA 58.262 58.262 56.959 1.302 RESID 10 (D): H 8.012 8.012 7.994 0.018 RESID 11 (E): N 115.103 115.103 115.823 -0.720 RESID 11 (E): HA 4.548 4.548 4.577 -0.029 RESID 11 (E): C 178.204 178.204 177.512 0.692 RESID 11 (E): CA 55.407 55.407 55.947 -0.540 RESID 11 (E): H 8.837 8.837 8.289 0.548 RESID 12 (G): N 109.255 109.255 108.599 0.656 RESID 12 (G): C 170.041 170.041 171.966 -1.925 RESID 13 (L): N 117.280 117.280 120.696 -3.416 RESID 13 (L): C 175.609 175.609 175.465 0.144 RESID 13 (L): H 7.770 7.770 8.177 -0.407 RESID 14 (R): N 126.444 126.444 126.171 0.273 RESID 14 (R): HA 4.665 4.665 4.671 -0.006 RESID 14 (R): C 175.900 175.900 175.438 0.462 RESID 14 (R): CA 54.091 54.091 55.013 -0.922 RESID 14 (R): H 8.272 8.272 8.359 -0.087 RESID 15 (L): N 122.951 122.951 121.329 1.622 RESID 15 (L): C 173.723 173.723 176.047 -2.324 RESID 15 (L): H 8.806 8.806 8.650 0.156 RESID 16 (K): N 114.983 114.983 119.354 -4.371 RESID 16 (K): HA 5.421 5.421 5.260 0.161 RESID 16 (K): C 176.104 176.104 176.752 -0.648 RESID 16 (K): CA 53.588 53.588 54.202 -0.614 RESID 16 (K): H 7.124 7.124 7.318 -0.194 RESID 17 (I): N 120.664 120.664 126.322 -5.658 RESID 17 (I): HA 4.133 4.133 4.288 -0.155 RESID 17 (I): C 174.773 174.773 176.488 -1.715 RESID 17 (I): H 7.556 7.556 8.257 -0.701 RESID 18 (Y): N 127.713 127.713 125.978 1.735 RESID 18 (Y): HA 5.114 5.114 5.115 -0.001 RESID 18 (Y): C 172.709 172.709 173.523 -0.814 RESID 18 (Y): CA 55.288 55.288 55.292 -0.004 RESID 18 (Y): H 9.391 9.391 9.087 0.304 RESID 19 (K): N 122.584 122.584 120.913 1.671 RESID 19 (K): HA 4.563 4.563 4.550 0.013 RESID 19 (K): C 176.060 176.060 176.222 -0.162 RESID 19 (K): CA 55.025 55.025 55.004 0.021 RESID 19 (K): H 8.342 8.342 8.414 -0.072 RESID 20 (D): N 124.864 124.864 124.507 0.357 RESID 20 (D): HA 4.571 4.571 4.758 -0.187 RESID 20 (D): C 178.088 178.088 178.275 -0.187 RESID 20 (D): CA 52.720 52.720 53.180 -0.460 RESID 20 (D): H 8.509 8.509 8.813 -0.304 RESID 21 (T): N 110.253 110.253 109.423 0.830 RESID 21 (T): HA 3.978 3.978 4.075 -0.097 RESID 21 (T): C 175.847 175.847 175.752 0.095 RESID 21 (T): CA 65.115 65.115 64.886 0.229 RESID 21 (T): H 7.975 7.975 8.580 -0.605 RESID 22 (E): N 120.058 120.058 120.101 -0.043 RESID 22 (E): HA 4.160 4.160 4.240 -0.081 RESID 22 (E): C 175.511 175.511 176.363 -0.852 RESID 22 (E): CA 55.972 55.972 55.602 0.370 RESID 23 (G): N 106.801 106.801 106.726 0.075 RESID 23 (G): C 173.498 173.498 174.054 -0.556 RESID 23 (G): H 7.831 7.831 7.813 0.018 RESID 24 (Y): N 120.577 120.577 119.505 1.072 RESID 24 (Y): HA 4.949 4.949 4.509 0.440 RESID 24 (Y): C 177.646 177.646 175.781 1.865 RESID 24 (Y): CA 54.705 54.705 56.458 -1.753 RESID 24 (Y): H 8.190 8.190 8.071 0.119 RESID 25 (Y): N 122.599 122.599 123.184 -0.585 RESID 25 (Y): HA 4.893 4.893 4.884 0.009 RESID 25 (Y): C 175.225 175.225 176.191 -0.966 RESID 25 (Y): CA 59.831 59.831 60.003 -0.172 RESID 25 (Y): H 8.730 8.730 8.876 -0.146 RESID 26 (T): N 120.566 120.566 118.025 2.541 RESID 26 (T): C 170.704 170.704 172.597 -1.893 RESID 26 (T): CA 60.848 60.848 61.260 -0.412 RESID 26 (T): H 9.394 9.394 9.059 0.335 RESID 27 (I): N 120.480 120.480 120.658 -0.178 RESID 27 (I): HA 4.635 4.635 4.512 0.123 RESID 27 (I): C 172.588 172.588 174.636 -2.048 RESID 27 (I): H 8.842 8.842 8.503 0.339 RESID 28 (G): N 112.034 112.034 112.810 -0.776 RESID 28 (G): C 174.725 174.725 174.193 0.532 RESID 28 (G): H 8.585 8.585 8.800 -0.215 RESID 29 (I): N 134.307 134.307 125.108 9.199 RESID 29 (I): C 176.641 176.641 176.621 0.020 RESID 29 (I): H 10.269 10.269 8.646 1.623 RESID 30 (G): N 107.697 107.697 112.507 -4.810 RESID 30 (G): C 173.103 173.103 174.269 -1.166 RESID 30 (G): CA 46.647 46.647 46.059 0.588 RESID 30 (G): H 8.159 8.159 8.388 -0.229 RESID 31 (H): N 115.580 115.580 119.882 -4.302 RESID 31 (H): HA 4.344 4.344 4.618 -0.274 RESID 31 (H): C 173.242 173.242 174.510 -1.268 RESID 31 (H): CA 56.657 56.657 54.587 2.071 RESID 31 (H): H 8.274 8.274 8.373 -0.099 RESID 32 (L): N 131.965 131.965 128.562 3.403 RESID 32 (L): C 176.441 176.441 175.737 0.704 RESID 32 (L): H 7.916 7.916 8.151 -0.235 RESID 33 (L): N 125.891 125.891 126.224 -0.333 RESID 33 (L): HA 4.497 4.497 4.337 0.160 RESID 33 (L): C 176.188 176.188 177.118 -0.930 RESID 33 (L): H 9.078 9.078 8.760 0.318 RESID 34 (T): N 109.694 109.694 109.021 0.673 RESID 34 (T): HA 4.465 4.465 4.386 0.079 RESID 34 (T): C 171.627 171.627 172.295 -0.668 RESID 34 (T): CA 60.050 60.050 61.356 -1.306 RESID 34 (T): H 7.266 7.266 7.369 -0.103 RESID 35 (K): N 124.851 124.851 122.559 2.292 RESID 35 (K): C 176.730 176.730 176.754 -0.024 RESID 35 (K): H 8.583 8.583 8.278 0.305 RESID 36 (S): N 119.457 119.457 117.692 1.765 RESID 36 (S): H 8.748 8.748 7.799 0.949 RESID 37 (P): HA 4.885 4.885 4.579 0.306 RESID 37 (P): C 177.051 177.051 176.800 0.251 RESID 37 (P): CA 63.229 63.229 63.430 -0.201 RESID 38 (S): N 116.302 116.302 116.083 0.219 RESID 38 (S): HA 4.730 4.730 4.569 0.161 RESID 38 (S): C 174.400 174.400 175.315 -0.915 RESID 38 (S): CA 56.315 56.315 56.687 -0.372 RESID 38 (S): H 8.230 8.230 7.741 0.489 RESID 39 (L): N 133.066 133.066 130.481 2.585 RESID 39 (L): HA 3.444 3.444 3.349 0.095 RESID 39 (L): C 178.462 178.462 177.567 0.895 RESID 39 (L): H 8.961 8.961 8.791 0.170 RESID 40 (N): N 116.781 116.781 117.514 -0.733 RESID 40 (N): C 178.279 178.279 177.434 0.845 RESID 40 (N): H 8.282 8.282 8.219 0.063 RESID 41 (A): N 123.917 123.917 122.975 0.942 RESID 41 (A): HA 4.213 4.213 3.995 0.218 RESID 41 (A): C 179.882 179.882 178.892 0.990 RESID 41 (A): CA 54.713 54.713 54.927 -0.214 RESID 41 (A): H 7.746 7.746 7.594 0.152 RESID 42 (A): N 120.972 120.972 121.295 -0.323 RESID 42 (A): HA 3.741 3.741 3.870 -0.129 RESID 42 (A): C 178.822 178.822 179.450 -0.628 RESID 42 (A): CA 55.433 55.433 55.100 0.333 RESID 42 (A): H 7.593 7.593 7.855 -0.262 RESID 43 (K): N 117.113 117.113 118.138 -1.025 RESID 43 (K): C 177.715 177.715 178.919 -1.204 RESID 43 (K): H 8.400 8.400 8.249 0.151 RESID 44 (S): N 113.825 113.825 115.250 -1.425 RESID 44 (S): C 177.955 177.955 176.607 1.348 RESID 44 (S): CA 61.708 61.708 61.393 0.315 RESID 44 (S): H 7.927 7.927 8.145 -0.218 RESID 45 (E): N 120.104 120.104 121.229 -1.125 RESID 45 (E): HA 4.121 4.121 4.041 0.080 RESID 45 (E): C 179.367 179.367 179.148 0.219 RESID 45 (E): CA 58.516 58.516 58.997 -0.481 RESID 46 (L): N 122.714 122.714 122.337 0.377 RESID 46 (L): C 177.304 177.304 178.299 -0.995 RESID 46 (L): H 8.304 8.304 8.317 -0.013 RESID 47 (D): N 120.220 120.220 119.880 0.340 RESID 47 (D): C 181.023 181.023 179.127 1.896 RESID 47 (D): CA 57.266 57.266 57.419 -0.153 RESID 47 (D): H 8.651 8.651 8.425 0.226 RESID 48 (K): N 120.884 120.884 120.007 0.877 RESID 48 (K): HA 4.010 4.010 4.062 -0.052 RESID 48 (K): C 178.238 178.238 178.304 -0.066 RESID 48 (K): CA 59.110 59.110 58.869 0.241 RESID 48 (K): H 7.794 7.794 7.931 -0.137 RESID 49 (A): N 121.076 121.076 121.930 -0.854 RESID 49 (A): HA 4.166 4.166 4.213 -0.047 RESID 49 (A): C 179.471 179.471 179.198 0.273 RESID 49 (A): CA 54.367 54.367 54.550 -0.183 RESID 49 (A): H 7.926 7.926 7.966 -0.040 RESID 50 (I): N 114.845 114.845 115.949 -1.104 RESID 50 (I): HA 4.077 4.077 4.052 0.025 RESID 50 (I): C 177.256 177.256 177.210 0.046 RESID 50 (I): H 8.379 8.379 7.714 0.665 RESID 51 (G): N 109.206 109.206 109.792 -0.586 RESID 51 (G): C 173.731 173.731 173.777 -0.046 RESID 51 (G): H 8.380 8.380 8.380 -0.000 RESID 52 (R): N 115.489 115.489 116.558 -1.069 RESID 52 (R): HA 4.566 4.566 4.523 0.043 RESID 52 (R): C 172.318 172.318 173.393 -1.075 RESID 52 (R): H 7.656 7.656 7.632 0.024 RESID 53 (N): N 115.422 115.422 120.464 -5.042 RESID 53 (N): C 175.434 175.434 174.999 0.435 RESID 53 (N): H 8.275 8.275 8.687 -0.412 RESID 54 (T): N 119.611 119.611 118.050 1.561 RESID 54 (T): HA 4.303 4.303 4.497 -0.194 RESID 54 (T): C 177.316 177.316 174.679 2.637 RESID 54 (T): CA 63.742 63.742 60.886 2.857 RESID 54 (T): H 9.079 9.079 8.774 0.305 RESID 55 (N): N 120.102 120.102 118.457 1.645 RESID 55 (N): C 175.771 175.771 175.679 0.092 RESID 55 (N): H 9.477 9.477 8.341 1.136 RESID 56 (G): N 102.932 102.932 108.289 -5.357 RESID 56 (G): C 172.123 172.123 172.898 -0.775 RESID 56 (G): H 8.688 8.688 7.824 0.864 RESID 57 (V): N 120.312 120.312 118.576 1.736 RESID 57 (V): HA 5.120 5.120 5.293 -0.173 RESID 57 (V): C 174.887 174.887 174.878 0.009 RESID 57 (V): CA 60.665 60.665 59.691 0.974 RESID 57 (V): H 7.473 7.473 7.424 0.049 RESID 58 (I): N 116.909 116.909 121.352 -4.443 RESID 58 (I): HA 4.875 4.875 5.097 -0.222 RESID 58 (I): C 175.410 175.410 175.216 0.194 RESID 58 (I): H 8.545 8.545 9.077 -0.532 RESID 59 (T): N 109.210 109.210 112.616 -3.406 RESID 59 (T): HA 4.619 4.619 4.663 -0.044 RESID 59 (T): C 176.379 176.379 174.815 1.564 RESID 59 (T): CA 59.842 59.842 60.186 -0.344 RESID 59 (T): H 8.694 8.694 9.062 -0.368 RESID 60 (K): N 121.466 121.466 121.697 -0.231 RESID 60 (K): HA 3.865 3.865 3.960 -0.095 RESID 60 (K): C 178.086 178.086 178.330 -0.244 RESID 60 (K): CA 60.857 60.857 60.465 0.392 RESID 60 (K): H 9.147 9.147 8.820 0.327 RESID 61 (D): N 117.243 117.243 118.407 -1.164 RESID 61 (D): HA 4.350 4.350 4.408 -0.058 RESID 61 (D): C 179.628 179.628 179.011 0.617 RESID 61 (D): CA 57.194 57.194 57.526 -0.332 RESID 61 (D): H 8.252 8.252 8.533 -0.281 RESID 62 (E): N 121.473 121.473 120.198 1.275 RESID 62 (E): HA 3.883 3.883 4.070 -0.187 RESID 62 (E): C 178.781 178.781 178.832 -0.051 RESID 62 (E): H 7.713 7.713 7.910 -0.197 RESID 63 (A): N 121.213 121.213 122.801 -1.588 RESID 63 (A): HA 3.894 3.894 3.965 -0.071 RESID 63 (A): C 180.801 180.801 179.767 1.034 RESID 63 (A): CA 55.104 55.104 55.697 -0.593 RESID 63 (A): H 8.564 8.564 8.402 0.162 RESID 64 (E): N 119.853 119.853 118.217 1.636 RESID 64 (E): HA 4.185 4.185 4.189 -0.004 RESID 64 (E): C 177.889 177.889 178.920 -1.031 RESID 64 (E): CA 60.292 60.292 59.418 0.874 RESID 64 (E): H 8.423 8.423 8.390 0.033 RESID 65 (K): N 122.118 122.118 121.368 0.750 RESID 65 (K): C 179.896 179.896 179.006 0.890 RESID 65 (K): CA 59.688 59.688 59.640 0.048 RESID 65 (K): H 7.893 7.893 8.007 -0.114 RESID 66 (L): N 118.262 118.262 119.327 -1.065 RESID 66 (L): C 177.988 177.988 179.106 -1.118 RESID 66 (L): H 7.705 7.705 8.109 -0.404 RESID 67 (F): N 118.838 118.838 120.247 -1.409 RESID 67 (F): HA 5.268 5.268 4.285 0.983 RESID 67 (F): C 177.256 177.256 177.573 -0.317 RESID 67 (F): CA 59.689 59.689 60.754 -1.065 RESID 67 (F): H 8.060 8.060 8.470 -0.410 RESID 68 (N): N 117.691 117.691 117.404 0.287 RESID 68 (N): C 178.790 178.790 177.570 1.220 RESID 68 (N): H 8.473 8.473 8.567 -0.094 RESID 69 (Q): N 118.450 118.450 119.157 -0.707 RESID 69 (Q): C 178.971 178.971 178.436 0.535 RESID 69 (Q): H 7.788 7.788 8.084 -0.296 RESID 70 (D): N 123.108 123.108 120.932 2.176 RESID 70 (D): C 179.925 179.925 178.984 0.941 RESID 70 (D): H 8.857 8.857 8.460 0.397 RESID 71 (V): N 125.622 125.622 120.722 4.900 RESID 71 (V): HA 3.591 3.591 3.485 0.106 RESID 71 (V): C 177.173 177.173 177.543 -0.370 RESID 71 (V): CA 68.390 68.390 66.790 1.600 RESID 71 (V): H 9.017 9.017 8.356 0.661 RESID 72 (D): N 118.829 118.829 119.980 -1.151 RESID 72 (D): HA 4.353 4.353 4.240 0.113 RESID 72 (D): C 178.629 178.629 178.181 0.448 RESID 72 (D): CA 57.625 57.625 57.298 0.327 RESID 72 (D): H 7.605 7.605 8.143 -0.538 RESID 73 (A): N 119.829 119.829 121.705 -1.876 RESID 73 (A): HA 4.028 4.028 4.025 0.003 RESID 73 (A): C 180.382 180.382 179.548 0.834 RESID 73 (A): CA 55.139 55.139 55.045 0.094 RESID 73 (A): H 8.344 8.344 8.245 0.099 RESID 74 (A): N 123.039 123.039 121.702 1.337 RESID 74 (A): HA 4.167 4.167 3.936 0.231 RESID 74 (A): C 179.701 179.701 179.449 0.252 RESID 74 (A): CA 54.671 54.671 54.891 -0.219 RESID 74 (A): H 7.877 7.877 7.690 0.187 RESID 75 (V): H 8.180 8.180 7.877 0.303 RESID 76 (R): N 117.752 117.752 119.913 -2.161 RESID 76 (R): HA 3.815 3.815 3.904 -0.089 RESID 76 (R): C 178.843 178.843 178.665 0.178 RESID 76 (R): H 8.416 8.416 8.626 -0.210 RESID 77 (G): N 105.782 105.782 106.951 -1.169 RESID 77 (G): C 176.137 176.137 176.044 0.093 RESID 77 (G): CA 46.057 46.057 46.795 -0.738 RESID 77 (G): H 8.010 8.010 8.109 -0.099 RESID 78 (I): N 121.765 121.765 122.044 -0.279 RESID 78 (I): C 177.166 177.166 178.271 -1.105 RESID 78 (I): H 7.502 7.502 7.736 -0.234 RESID 79 (L): N 115.166 115.166 117.794 -2.628 RESID 79 (L): HA 3.827 3.827 4.022 -0.195 RESID 79 (L): C 178.804 178.804 178.114 0.690 RESID 79 (L): H 7.903 7.903 8.034 -0.131 RESID 80 (R): N 114.734 114.734 114.607 0.127 RESID 80 (R): HA 4.327 4.327 4.314 0.013 RESID 80 (R): C 175.118 175.118 175.793 -0.675 RESID 80 (R): H 7.707 7.707 7.644 0.063 RESID 81 (N): N 120.809 120.809 118.737 2.072 RESID 81 (N): C 174.581 174.581 175.221 -0.640 RESID 81 (N): H 7.498 7.498 7.509 -0.011 RESID 82 (A): N 127.902 127.902 129.611 -1.709 RESID 82 (A): HA 4.079 4.079 4.172 -0.093 RESID 82 (A): C 178.943 178.943 178.570 0.373 RESID 82 (A): CA 54.847 54.847 54.562 0.285 RESID 82 (A): H 8.849 8.849 8.975 -0.126 RESID 83 (K): N 114.166 114.166 117.389 -3.223 RESID 83 (K): HA 4.289 4.289 4.242 0.047 RESID 83 (K): C 177.907 177.907 178.646 -0.739 RESID 83 (K): CA 57.340 57.340 58.558 -1.218 RESID 83 (K): H 8.060 8.060 8.219 -0.159 RESID 84 (L): N 116.412 116.412 120.325 -3.913 RESID 84 (L): C 178.335 178.335 178.277 0.058 RESID 84 (L): H 7.531 7.531 8.473 -0.942 RESID 85 (K): N 121.080 121.080 120.639 0.441 RESID 85 (K): H 8.462 8.462 8.406 0.056 RESID 86 (P): C 179.959 179.959 179.209 0.750 RESID 87 (V): N 115.566 115.566 118.705 -3.139 RESID 87 (V): HA 3.744 3.744 3.769 -0.025 RESID 87 (V): C 178.545 178.545 178.294 0.251 RESID 87 (V): CA 65.504 65.504 66.307 -0.803 RESID 87 (V): H 6.893 6.893 7.291 -0.398 RESID 88 (Y): N 122.544 122.544 121.268 1.276 RESID 88 (Y): HA 3.899 3.899 4.142 -0.243 RESID 88 (Y): C 177.722 177.722 178.195 -0.473 RESID 88 (Y): CA 62.861 62.861 61.996 0.865 RESID 88 (Y): H 8.457 8.457 8.718 -0.261 RESID 89 (D): N 117.217 117.217 117.637 -0.420 RESID 89 (D): HA 4.321 4.321 4.361 -0.040 RESID 89 (D): C 177.849 177.849 178.456 -0.607 RESID 89 (D): H 9.103 9.103 8.931 0.172 RESID 90 (S): N 113.279 113.279 114.103 -0.824 RESID 90 (S): HA 4.424 4.424 4.341 0.083 RESID 90 (S): C 174.362 174.362 175.022 -0.660 RESID 90 (S): CA 59.655 59.655 59.564 0.091 RESID 90 (S): H 7.365 7.365 7.648 -0.283 RESID 91 (L): N 123.395 123.395 123.693 -0.298 RESID 91 (L): HA 4.424 4.424 4.513 -0.089 RESID 91 (L): C 176.268 176.268 176.810 -0.542 RESID 91 (L): H 7.458 7.458 7.360 0.098 RESID 92 (D): N 115.456 115.456 122.036 -6.580 RESID 92 (D): HA 4.623 4.623 4.480 0.143 RESID 92 (D): C 175.560 175.560 176.712 -1.152 RESID 92 (D): CA 52.176 52.176 53.967 -1.791 RESID 92 (D): H 7.401 7.401 8.457 -1.056 RESID 93 (A): N 119.761 119.761 122.082 -2.321 RESID 93 (A): HA 3.797 3.797 4.042 -0.245 RESID 93 (A): C 179.896 179.896 179.749 0.147 RESID 93 (A): H 8.687 8.687 8.538 0.149 RESID 94 (V): N 118.785 118.785 118.184 0.601 RESID 94 (V): C 177.307 177.307 177.852 -0.545 RESID 94 (V): CA 65.945 65.945 65.780 0.165 RESID 94 (V): H 7.822 7.822 7.584 0.238 RESID 95 (R): N 119.046 119.046 118.648 0.398 RESID 95 (R): HA 3.579 3.579 3.664 -0.085 RESID 95 (R): C 178.424 178.424 178.738 -0.314 RESID 95 (R): H 7.766 7.766 8.086 -0.320 RESID 96 (R): N 118.034 118.034 119.583 -1.549 RESID 96 (R): C 177.930 177.930 178.393 -0.463 RESID 96 (R): H 8.629 8.629 8.394 0.235 RESID 97 (A): N 119.949 119.949 121.316 -1.367 RESID 97 (A): HA 4.068 4.068 4.000 0.068 RESID 97 (A): C 178.702 178.702 178.916 -0.214 RESID 97 (A): CA 55.368 55.368 55.092 0.276 RESID 97 (A): H 7.028 7.028 7.445 -0.417 RESID 98 (A): N 118.852 118.852 121.147 -2.295 RESID 98 (A): C 177.525 177.525 179.078 -1.553 RESID 98 (A): CA 55.322 55.322 54.519 0.803 RESID 98 (A): H 7.200 7.200 7.228 -0.028 RESID 99 (A): N 119.728 119.728 121.633 -1.905 RESID 99 (A): HA 3.534 3.534 3.985 -0.451 RESID 99 (A): CA 55.596 55.596 55.089 0.507 RESID 99 (A): H 7.795 7.795 7.655 0.140 RESID 100 (I): N 116.243 116.243 118.290 -2.047 RESID 100 (I): HA 3.451 3.451 3.545 -0.094 RESID 100 (I): C 176.994 176.994 177.983 -0.989 RESID 100 (I): H 8.093 8.093 8.312 -0.219 RESID 101 (N): N 116.433 116.433 118.607 -2.174 RESID 101 (N): HA 4.258 4.258 4.499 -0.241 RESID 101 (N): C 177.449 177.449 177.187 0.262 RESID 101 (N): CA 56.826 56.826 55.762 1.064 RESID 101 (N): H 8.097 8.097 7.881 0.216 RESID 102 (M): N 113.936 113.936 118.304 -4.368 RESID 102 (M): HA 3.657 3.657 4.036 -0.379 RESID 102 (M): CA 61.050 61.050 57.432 3.618 RESID 102 (M): H 7.719 7.719 7.942 -0.223 RESID 103 (V): N 105.507 105.507 111.302 -5.795 RESID 103 (V): C 175.510 175.510 176.160 -0.650 RESID 103 (V): CA 61.665 61.665 61.889 -0.224 RESID 103 (V): H 7.320 7.320 7.320 -0.000 RESID 104 (F): N 126.466 126.466 124.146 2.320 RESID 104 (F): C 176.939 176.939 175.075 1.864 RESID 104 (F): H 7.877 7.877 7.768 0.109 RESID 105 (Q): N 119.920 119.920 120.496 -0.576 RESID 105 (Q): C 174.943 174.943 174.538 0.405 RESID 105 (Q): H 8.540 8.540 8.246 0.294 RESID 106 (M): N 117.242 117.242 119.134 -1.892 RESID 106 (M): HA 4.146 4.146 4.480 -0.334 RESID 106 (M): C 177.126 177.126 175.779 1.347 RESID 106 (M): CA 54.786 54.786 54.408 0.378 RESID 106 (M): H 8.869 8.869 7.623 1.246 RESID 107 (G): N 107.963 107.963 112.865 -4.902 RESID 107 (G): C 174.858 174.858 174.865 -0.007 RESID 107 (G): CA 46.098 46.098 44.300 1.798 RESID 107 (G): H 7.819 7.819 8.236 -0.417 RESID 108 (E): N 122.988 122.988 119.519 3.469 RESID 108 (E): C 179.500 179.500 178.808 0.692 RESID 108 (E): H 8.778 8.778 8.808 -0.030 RESID 109 (T): N 112.024 112.024 115.667 -3.643 RESID 109 (T): HA 4.193 4.193 4.161 0.032 RESID 109 (T): C 178.149 178.149 176.726 1.423 RESID 109 (T): CA 65.018 65.018 67.716 -2.698 RESID 109 (T): H 8.617 8.617 8.285 0.332 RESID 110 (G): N 116.155 116.155 109.830 6.325 RESID 110 (G): C 175.727 175.727 176.168 -0.441 RESID 110 (G): H 8.631 8.631 8.317 0.314 RESID 111 (V): N 120.428 120.428 122.655 -2.227 RESID 111 (V): HA 3.636 3.636 3.673 -0.037 RESID 111 (V): C 179.055 179.055 177.843 1.212 RESID 111 (V): CA 67.128 67.128 66.021 1.107 RESID 111 (V): H 8.073 8.073 7.780 0.293 RESID 112 (A): N 124.050 124.050 122.579 1.471 RESID 112 (A): HA 4.215 4.215 4.059 0.156 RESID 112 (A): C 180.059 180.059 179.344 0.715 RESID 112 (A): CA 55.420 55.420 55.190 0.230 RESID 112 (A): H 8.297 8.297 8.350 -0.053 RESID 113 (G): N 105.820 105.820 107.120 -1.300 RESID 113 (G): C 175.656 175.656 175.742 -0.086 RESID 113 (G): CA 47.018 47.018 46.987 0.031 RESID 113 (G): H 8.218 8.218 8.080 0.138 RESID 114 (F): N 122.441 122.441 122.172 0.269 RESID 114 (F): HA 4.208 4.208 4.435 -0.227 RESID 114 (F): C 177.316 177.316 178.100 -0.784 RESID 114 (F): CA 59.874 59.874 60.614 -0.740 RESID 114 (F): H 8.111 8.111 8.375 -0.264 RESID 115 (T): N 114.602 114.602 116.634 -2.032 RESID 115 (T): C 176.611 176.611 176.383 0.228 RESID 115 (T): CA 66.636 66.636 66.913 -0.277 RESID 115 (T): H 8.378 8.378 8.374 0.004 RESID 116 (N): N 119.071 119.071 119.426 -0.355 RESID 116 (N): H 8.276 8.276 7.992 0.284 RESID 117 (S): C 174.833 174.833 173.616 1.217 RESID 118 (L): N 121.114 121.114 120.321 0.793 RESID 118 (L): HA 4.172 4.172 4.057 0.115 RESID 118 (L): C 177.954 177.954 177.152 0.802 RESID 118 (L): H 7.336 7.336 7.039 0.297 RESID 119 (R): N 117.315 117.315 116.535 0.780 RESID 119 (R): HA 4.051 4.051 4.321 -0.270 RESID 119 (R): C 178.720 178.720 175.466 3.254 RESID 119 (R): CA 58.621 58.621 56.642 1.979 RESID 119 (R): H 8.329 8.329 8.163 0.166 RESID 120 (M): N 115.507 115.507 116.132 -0.625 RESID 120 (M): HA 3.969 3.969 4.429 -0.460 RESID 120 (M): C 178.161 178.161 176.987 1.174 RESID 120 (M): CA 59.029 59.029 56.889 2.139 RESID 120 (M): H 7.408 7.408 7.476 -0.068 RESID 121 (L): N 117.639 117.639 120.455 -2.816 RESID 121 (L): HA 3.853 3.853 4.028 -0.175 RESID 121 (L): C 179.852 179.852 179.211 0.641 RESID 121 (L): H 7.681 7.681 7.659 0.022 RESID 122 (Q): N 120.423 120.423 119.406 1.017 RESID 122 (Q): HA 3.945 3.945 4.027 -0.082 RESID 122 (Q): C 176.976 176.976 177.368 -0.392 RESID 122 (Q): CA 59.390 59.390 58.180 1.210 RESID 122 (Q): H 8.689 8.689 8.151 0.538 RESID 123 (Q): N 113.631 113.631 115.538 -1.907 RESID 123 (Q): HA 4.072 4.072 4.147 -0.075 RESID 123 (Q): C 174.455 174.455 174.988 -0.533 RESID 123 (Q): CA 55.180 55.180 55.731 -0.551 RESID 123 (Q): H 7.251 7.251 7.903 -0.652 RESID 124 (K): N 114.745 114.745 114.529 0.216 RESID 124 (K): C 174.910 174.910 175.148 -0.238 RESID 124 (K): H 7.291 7.291 7.381 -0.090 RESID 125 (R): N 119.533 119.533 118.674 0.859 RESID 125 (R): HA 4.237 4.237 4.180 0.057 RESID 125 (R): C 177.182 177.182 176.351 0.831 RESID 125 (R): CA 54.186 54.186 54.547 -0.361 RESID 125 (R): H 7.715 7.715 7.854 -0.139 RESID 126 (W): N 119.232 119.232 123.555 -4.323 RESID 126 (W): C 178.891 178.891 177.723 1.168 RESID 126 (W): H 6.888 6.888 7.445 -0.557 RESID 127 (D): N 116.481 116.481 118.110 -1.629 RESID 127 (D): HA 4.416 4.416 4.431 -0.015 RESID 127 (D): C 178.854 178.854 178.504 0.350 RESID 127 (D): CA 57.690 57.690 57.957 -0.267 RESID 127 (D): H 8.548 8.548 8.805 -0.257 RESID 128 (E): N 120.565 120.565 120.325 0.240 RESID 128 (E): HA 3.953 3.953 4.066 -0.113 RESID 128 (E): C 179.945 179.945 178.466 1.479 RESID 128 (E): CA 59.556 59.556 59.076 0.480 RESID 128 (E): H 8.311 8.311 8.199 0.112 RESID 129 (A): N 122.262 122.262 122.379 -0.117 RESID 129 (A): HA 4.008 4.008 4.036 -0.028 RESID 129 (A): C 178.673 178.673 179.555 -0.882 RESID 129 (A): H 8.630 8.630 8.557 0.073 RESID 130 (A): N 119.515 119.515 121.259 -1.744 RESID 130 (A): C 179.789 179.789 179.647 0.142 RESID 130 (A): CA 55.691 55.691 55.173 0.518 RESID 130 (A): H 8.263 8.263 8.080 0.183 RESID 131 (V): N 117.584 117.584 118.804 -1.220 RESID 131 (V): HA 3.579 3.579 3.402 0.177 RESID 131 (V): C 178.341 178.341 177.980 0.361 RESID 131 (V): CA 66.122 66.122 66.694 -0.572 RESID 131 (V): H 7.883 7.883 8.161 -0.278 RESID 132 (N): N 118.267 118.267 117.902 0.365 RESID 132 (N): HA 4.328 4.328 4.463 -0.135 RESID 132 (N): C 178.969 178.969 178.214 0.755 RESID 132 (N): CA 56.825 56.825 55.989 0.837 RESID 133 (L): N 121.157 121.157 119.779 1.378 RESID 133 (L): C 179.658 179.658 178.809 0.849 RESID 133 (L): H 8.868 8.868 8.224 0.644 RESID 134 (A): N 121.551 121.551 119.246 2.305 RESID 134 (A): C 177.027 177.027 177.541 -0.514 RESID 134 (A): H 7.720 7.720 7.521 0.199 RESID 135 (K): N 115.144 115.144 118.034 -2.890 RESID 135 (K): HA 4.407 4.407 4.384 0.023 RESID 135 (K): C 176.809 176.809 176.521 0.288 RESID 135 (K): CA 55.912 55.912 55.659 0.253 RESID 135 (K): H 7.276 7.276 7.486 -0.210 RESID 136 (S): N 115.694 115.694 114.667 1.027 RESID 136 (S): HA 4.427 4.427 4.681 -0.254 RESID 136 (S): C 174.351 174.351 175.508 -1.157 RESID 136 (S): CA 58.922 58.922 56.572 2.350 RESID 136 (S): H 7.550 7.550 7.721 -0.171 RESID 137 (R): N 122.410 122.410 121.572 0.838 RESID 137 (R): HA 4.248 4.248 4.210 0.038 RESID 137 (R): C 178.462 178.462 178.154 0.308 RESID 137 (R): CA 58.567 58.567 59.480 -0.913 RESID 137 (R): H 8.694 8.694 9.073 -0.379 RESID 138 (W): N 119.884 119.884 121.530 -1.646 RESID 138 (W): HA 4.182 4.182 4.393 -0.211 RESID 138 (W): C 175.710 175.710 177.202 -1.492 RESID 138 (W): CA 62.100 62.100 59.851 2.249 RESID 138 (W): H 8.476 8.476 8.164 0.312 RESID 139 (Y): N 118.715 118.715 120.762 -2.047 RESID 139 (Y): HA 3.000 3.000 3.827 -0.827 RESID 139 (Y): C 175.701 175.701 177.605 -1.904 RESID 139 (Y): CA 60.196 60.196 61.804 -1.608 RESID 139 (Y): H 7.851 7.851 7.790 0.061 RESID 140 (N): N 111.811 111.811 116.635 -4.824 RESID 140 (N): C 176.521 176.521 177.105 -0.584 RESID 141 (Q): N 117.421 117.421 119.444 -2.023 RESID 141 (Q): C 176.598 176.598 176.290 0.308 RESID 141 (Q): H 7.779 7.779 7.985 -0.206 RESID 142 (T): N 111.422 111.422 109.786 1.636 RESID 142 (T): H 7.046 7.046 7.684 -0.638 RESID 143 (P): HA 3.944 3.944 3.628 0.316 RESID 143 (P): C 178.463 178.463 177.678 0.785 RESID 144 (N): N 116.489 116.489 115.300 1.189 RESID 144 (N): C 177.480 177.480 177.286 0.194 RESID 144 (N): CA 56.104 56.104 56.289 -0.185 RESID 144 (N): H 8.194 8.194 8.518 -0.324 RESID 145 (R): N 121.900 121.900 120.906 0.994 RESID 145 (R): HA 3.902 3.902 3.990 -0.088 RESID 145 (R): C 176.937 176.937 178.199 -1.262 RESID 145 (R): CA 57.561 57.561 59.356 -1.795 RESID 145 (R): H 7.854 7.854 8.236 -0.382 RESID 146 (A): N 119.119 119.119 121.114 -1.995 RESID 146 (A): HA 3.985 3.985 4.259 -0.274 RESID 146 (A): C 179.367 179.367 179.061 0.306 RESID 146 (A): CA 55.286 55.286 55.278 0.008 RESID 146 (A): H 8.439 8.439 8.094 0.345 RESID 147 (K): N 116.600 116.600 119.281 -2.681 RESID 147 (K): C 180.052 180.052 178.963 1.089 RESID 147 (K): CA 60.644 60.644 59.900 0.744 RESID 147 (K): H 8.066 8.066 8.106 -0.040 RESID 148 (R): N 119.327 119.327 118.928 0.399 RESID 148 (R): HA 3.774 3.774 3.936 -0.162 RESID 148 (R): C 180.211 180.211 178.993 1.218 RESID 148 (R): CA 60.416 60.416 59.393 1.023 RESID 148 (R): H 7.489 7.489 7.843 -0.354 RESID 149 (V): N 125.204 125.204 120.499 4.705 RESID 149 (V): HA 3.389 3.389 3.772 -0.383 RESID 149 (V): C 178.523 178.523 178.277 0.246 RESID 149 (V): CA 68.295 68.295 66.641 1.655 RESID 149 (V): H 8.876 8.876 7.977 0.899 RESID 150 (I): N 121.036 121.036 120.943 0.093 RESID 150 (I): HA 3.893 3.893 3.934 -0.041 RESID 150 (I): C 178.541 178.541 178.153 0.388 RESID 150 (I): H 9.322 9.322 8.855 0.467 RESID 151 (T): N 117.932 117.932 116.797 1.135 RESID 151 (T): C 176.418 176.418 176.561 -0.143 RESID 151 (T): CA 67.495 67.495 67.648 -0.153 RESID 151 (T): H 8.382 8.382 8.531 -0.149 RESID 152 (T): N 121.769 121.769 119.750 2.019 RESID 152 (T): HA 4.117 4.117 4.195 -0.078 RESID 152 (T): C 176.328 176.328 176.308 0.020 RESID 152 (T): CA 67.646 67.646 66.881 0.765 RESID 152 (T): H 7.982 7.982 7.773 0.209 RESID 153 (F): N 120.509 120.509 121.247 -0.738 RESID 153 (F): C 177.848 177.848 177.434 0.414 RESID 153 (F): H 8.410 8.410 8.250 0.160 RESID 154 (R): N 117.947 117.947 119.612 -1.665 RESID 154 (R): C 178.389 178.389 178.505 -0.116 RESID 154 (R): CA 59.772 59.772 59.922 -0.150 RESID 154 (R): H 8.733 8.733 8.430 0.303 RESID 155 (T): N 105.055 105.055 108.822 -3.767 RESID 155 (T): HA 4.235 4.235 4.301 -0.066 RESID 155 (T): C 176.705 176.705 175.750 0.955 RESID 155 (T): CA 62.225 62.225 62.121 0.104 RESID 155 (T): H 8.219 8.219 7.912 0.307 RESID 156 (G): N 111.712 111.712 112.332 -0.620 RESID 156 (G): C 172.901 172.901 174.178 -1.277 RESID 156 (G): H 8.500 8.500 8.022 0.478 RESID 157 (T): N 108.367 108.367 110.551 -2.184 RESID 157 (T): HA 4.646 4.646 4.377 0.269 RESID 157 (T): C 174.042 174.042 173.035 1.007 RESID 157 (T): CA 58.745 58.745 59.385 -0.640 RESID 157 (T): H 7.568 7.568 7.256 0.312 RESID 158 (W): N 117.864 117.864 119.734 -1.870 RESID 158 (W): HA 5.024 5.024 4.936 0.088 RESID 158 (W): C 178.088 178.088 176.873 1.215 RESID 158 (W): CA 56.138 56.138 56.472 -0.334 RESID 158 (W): H 8.512 8.512 8.603 -0.091 RESID 159 (D): N 119.522 119.522 122.146 -2.624 RESID 159 (D): HA 4.196 4.196 4.458 -0.262 RESID 159 (D): C 177.430 177.430 178.101 -0.671 RESID 159 (D): CA 58.658 58.658 57.616 1.042 RESID 159 (D): H 7.972 7.972 7.849 0.123 RESID 160 (A): N 119.939 119.939 121.162 -1.223 RESID 160 (A): HA 4.173 4.173 4.177 -0.004 RESID 160 (A): C 177.293 177.293 177.926 -0.633 RESID 160 (A): CA 53.580 53.580 53.658 -0.078 RESID 160 (A): H 9.143 9.143 8.338 0.804 RESID 161 (Y): N 113.613 113.613 113.317 0.296 RESID 161 (Y): C 175.078 175.078 177.431 -2.353 RESID 161 (Y): H 8.071 8.071 8.013 0.058 RESID 162 (K): N 119.559 119.559 120.623 -1.064 RESID 162 (K): C 176.124 176.124 177.730 -1.606 RESID 162 (K): H 7.266 7.266 7.663 -0.397 RESID 163 (N): N 116.663 116.663 115.963 0.700 RESID 163 (N): HA 4.527 4.527 4.681 -0.154 RESID 163 (N): C 173.671 173.671 175.324 -1.653 RESID 163 (N): CA 54.041 54.041 53.505 0.536 RESID 163 (N): H 8.629 8.629 8.406 0.223 N HA C CA CB H RESID 3 (I): -3.420 ----- -2.398 ----- ----- 0.401 RESID 4 (F): 2.638 -0.131 -0.936 -1.598 ----- -0.728 RESID 5 (E): -0.947 -0.125 -0.854 -0.203 ----- -0.737 RESID 6 (M): -2.777 -0.566 -1.137 -0.658 ----- ----- RESID 7 (L): -2.289 0.036 -0.376 ----- ----- -0.166 RESID 8 (R): 1.320 -0.234 0.897 ----- ----- 0.005 RESID 9 (I): 1.604 -0.284 0.146 ----- ----- -0.309 RESID 10 (D): -0.132 ----- -0.307 1.302 ----- 0.018 RESID 11 (E): -0.720 -0.029 0.692 -0.540 ----- 0.548 RESID 12 (G): 0.656 ----- -1.925 ----- ----- ----- RESID 13 (L): -3.416 ----- 0.144 ----- ----- -0.407 RESID 14 (R): 0.273 -0.006 0.462 -0.922 ----- -0.087 RESID 15 (L): 1.622 ----- -2.324 ----- ----- 0.156 RESID 16 (K): -4.371 0.161 -0.648 -0.614 ----- -0.194 RESID 17 (I): -5.658 -0.155 -1.715 ----- ----- -0.701 RESID 18 (Y): 1.735 -0.001 -0.814 -0.004 ----- 0.304 RESID 19 (K): 1.671 0.013 -0.162 0.021 ----- -0.072 RESID 20 (D): 0.357 -0.187 -0.187 -0.460 ----- -0.304 RESID 21 (T): 0.830 -0.097 0.095 0.229 ----- -0.605 RESID 22 (E): -0.043 -0.081 -0.852 0.370 ----- ----- RESID 23 (G): 0.075 ----- -0.556 ----- ----- 0.018 RESID 24 (Y): 1.072 0.440 1.865 -1.753 ----- 0.119 RESID 25 (Y): -0.585 0.009 -0.966 -0.172 ----- -0.146 RESID 26 (T): 2.541 ----- -1.893 -0.412 ----- 0.335 RESID 27 (I): -0.178 0.123 -2.048 ----- ----- 0.339 RESID 28 (G): -0.776 ----- 0.532 ----- ----- -0.215 RESID 29 (I): 9.199 ----- 0.020 ----- ----- 1.623 RESID 30 (G): -4.810 ----- -1.166 0.588 ----- -0.229 RESID 31 (H): -4.302 -0.274 -1.268 2.071 ----- -0.099 RESID 32 (L): 3.403 ----- 0.704 ----- ----- -0.235 RESID 33 (L): -0.333 0.160 -0.930 ----- ----- 0.318 RESID 34 (T): 0.673 0.079 -0.668 -1.306 ----- -0.103 RESID 35 (K): 2.292 ----- -0.024 ----- ----- 0.305 RESID 36 (S): 1.765 ----- ----- ----- ----- 0.949 RESID 37 (P): ----- 0.306 0.251 -0.201 ----- ----- RESID 38 (S): 0.219 0.161 -0.915 -0.372 ----- 0.489 RESID 39 (L): 2.585 0.095 0.895 ----- ----- 0.170 RESID 40 (N): -0.733 ----- 0.845 ----- ----- 0.063 RESID 41 (A): 0.942 0.218 0.990 -0.214 ----- 0.152 RESID 42 (A): -0.323 -0.129 -0.628 0.333 ----- -0.262 RESID 43 (K): -1.025 ----- -1.204 ----- ----- 0.151 RESID 44 (S): -1.425 ----- 1.348 0.315 ----- -0.218 RESID 45 (E): -1.125 0.080 0.219 -0.481 ----- ----- RESID 46 (L): 0.377 ----- -0.995 ----- ----- -0.013 RESID 47 (D): 0.340 ----- 1.896 -0.153 ----- 0.226 RESID 48 (K): 0.877 -0.052 -0.066 0.241 ----- -0.137 RESID 49 (A): -0.854 -0.047 0.273 -0.183 ----- -0.040 RESID 50 (I): -1.104 0.025 0.046 ----- ----- 0.665 RESID 51 (G): -0.586 ----- -0.046 ----- ----- -0.000 RESID 52 (R): -1.069 0.043 -1.075 ----- ----- 0.024 RESID 53 (N): -5.042 ----- 0.435 ----- ----- -0.412 RESID 54 (T): 1.561 -0.194 2.637 2.857 ----- 0.305 RESID 55 (N): 1.645 ----- 0.092 ----- ----- 1.136 RESID 56 (G): -5.357 ----- -0.775 ----- ----- 0.864 RESID 57 (V): 1.736 -0.173 0.009 0.974 ----- 0.049 RESID 58 (I): -4.443 -0.222 0.194 ----- ----- -0.532 RESID 59 (T): -3.406 -0.044 1.564 -0.344 ----- -0.368 RESID 60 (K): -0.231 -0.095 -0.244 0.392 ----- 0.327 RESID 61 (D): -1.164 -0.058 0.617 -0.332 ----- -0.281 RESID 62 (E): 1.275 -0.187 -0.051 ----- ----- -0.197 RESID 63 (A): -1.588 -0.071 1.034 -0.593 ----- 0.162 RESID 64 (E): 1.636 -0.004 -1.031 0.874 ----- 0.033 RESID 65 (K): 0.750 ----- 0.890 0.048 ----- -0.114 RESID 66 (L): -1.065 ----- -1.118 ----- ----- -0.404 RESID 67 (F): -1.409 0.983 -0.317 -1.065 ----- -0.410 RESID 68 (N): 0.287 ----- 1.220 ----- ----- -0.094 RESID 69 (Q): -0.707 ----- 0.535 ----- ----- -0.296 RESID 70 (D): 2.176 ----- 0.941 ----- ----- 0.397 RESID 71 (V): 4.900 0.106 -0.370 1.600 ----- 0.661 RESID 72 (D): -1.151 0.113 0.448 0.327 ----- -0.538 RESID 73 (A): -1.876 0.003 0.834 0.094 ----- 0.099 RESID 74 (A): 1.337 0.231 0.252 -0.219 ----- 0.187 RESID 75 (V): ----- ----- ----- ----- ----- 0.303 RESID 76 (R): -2.161 -0.089 0.178 ----- ----- -0.210 RESID 77 (G): -1.169 ----- 0.093 -0.738 ----- -0.099 RESID 78 (I): -0.279 ----- -1.105 ----- ----- -0.234 RESID 79 (L): -2.628 -0.195 0.690 ----- ----- -0.131 RESID 80 (R): 0.127 0.013 -0.675 ----- ----- 0.063 RESID 81 (N): 2.072 ----- -0.640 ----- ----- -0.011 RESID 82 (A): -1.709 -0.093 0.373 0.285 ----- -0.126 RESID 83 (K): -3.223 0.047 -0.739 -1.218 ----- -0.159 RESID 84 (L): -3.913 ----- 0.058 ----- ----- -0.942 RESID 85 (K): 0.441 ----- ----- ----- ----- 0.056 RESID 86 (P): ----- ----- 0.750 ----- ----- ----- RESID 87 (V): -3.139 -0.025 0.251 -0.803 ----- -0.398 RESID 88 (Y): 1.276 -0.243 -0.473 0.865 ----- -0.261 RESID 89 (D): -0.420 -0.040 -0.607 ----- ----- 0.172 RESID 90 (S): -0.824 0.083 -0.660 0.091 ----- -0.283 RESID 91 (L): -0.298 -0.089 -0.542 ----- ----- 0.098 RESID 92 (D): -6.580 0.143 -1.152 -1.791 ----- -1.056 RESID 93 (A): -2.321 -0.245 0.147 ----- ----- 0.149 RESID 94 (V): 0.601 ----- -0.545 0.165 ----- 0.238 RESID 95 (R): 0.398 -0.085 -0.314 ----- ----- -0.320 RESID 96 (R): -1.549 ----- -0.463 ----- ----- 0.235 RESID 97 (A): -1.367 0.068 -0.214 0.276 ----- -0.417 RESID 98 (A): -2.295 ----- -1.553 0.803 ----- -0.028 RESID 99 (A): -1.905 -0.451 ----- 0.507 ----- 0.140 RESID 100 (I): -2.047 -0.094 -0.989 ----- ----- -0.219 RESID 101 (N): -2.174 -0.241 0.262 1.064 ----- 0.216 RESID 102 (M): -4.368 -0.379 ----- 3.618 ----- -0.223 RESID 103 (V): -5.795 ----- -0.650 -0.224 ----- -0.000 RESID 104 (F): 2.320 ----- 1.864 ----- ----- 0.109 RESID 105 (Q): -0.576 ----- 0.405 ----- ----- 0.294 RESID 106 (M): -1.892 -0.334 1.347 0.378 ----- 1.246 RESID 107 (G): -4.902 ----- -0.007 1.798 ----- -0.417 RESID 108 (E): 3.469 ----- 0.692 ----- ----- -0.030 RESID 109 (T): -3.643 0.032 1.423 -2.698 ----- 0.332 RESID 110 (G): 6.325 ----- -0.441 ----- ----- 0.314 RESID 111 (V): -2.227 -0.037 1.212 1.107 ----- 0.293 RESID 112 (A): 1.471 0.156 0.715 0.230 ----- -0.053 RESID 113 (G): -1.300 ----- -0.086 0.031 ----- 0.138 RESID 114 (F): 0.269 -0.227 -0.784 -0.740 ----- -0.264 RESID 115 (T): -2.032 ----- 0.228 -0.277 ----- 0.004 RESID 116 (N): -0.355 ----- ----- ----- ----- 0.284 RESID 117 (S): ----- ----- 1.217 ----- ----- ----- RESID 118 (L): 0.793 0.115 0.802 ----- ----- 0.297 RESID 119 (R): 0.780 -0.270 3.254 1.979 ----- 0.166 RESID 120 (M): -0.625 -0.460 1.174 2.139 ----- -0.068 RESID 121 (L): -2.816 -0.175 0.641 ----- ----- 0.022 RESID 122 (Q): 1.017 -0.082 -0.392 1.210 ----- 0.538 RESID 123 (Q): -1.907 -0.075 -0.533 -0.551 ----- -0.652 RESID 124 (K): 0.216 ----- -0.238 ----- ----- -0.090 RESID 125 (R): 0.859 0.057 0.831 -0.361 ----- -0.139 RESID 126 (W): -4.323 ----- 1.168 ----- ----- -0.557 RESID 127 (D): -1.629 -0.015 0.350 -0.267 ----- -0.257 RESID 128 (E): 0.240 -0.113 1.479 0.480 ----- 0.112 RESID 129 (A): -0.117 -0.028 -0.882 ----- ----- 0.073 RESID 130 (A): -1.744 ----- 0.142 0.518 ----- 0.183 RESID 131 (V): -1.220 0.177 0.361 -0.572 ----- -0.278 RESID 132 (N): 0.365 -0.135 0.755 0.837 ----- ----- RESID 133 (L): 1.378 ----- 0.849 ----- ----- 0.644 RESID 134 (A): 2.305 ----- -0.514 ----- ----- 0.199 RESID 135 (K): -2.890 0.023 0.288 0.253 ----- -0.210 RESID 136 (S): 1.027 -0.254 -1.157 2.350 ----- -0.171 RESID 137 (R): 0.838 0.038 0.308 -0.913 ----- -0.379 RESID 138 (W): -1.646 -0.211 -1.492 2.249 ----- 0.312 RESID 139 (Y): -2.047 -0.827 -1.904 -1.608 ----- 0.061 RESID 140 (N): -4.824 ----- -0.584 ----- ----- ----- RESID 141 (Q): -2.023 ----- 0.308 ----- ----- -0.206 RESID 142 (T): 1.636 ----- ----- ----- ----- -0.638 RESID 143 (P): ----- 0.316 0.785 ----- ----- ----- RESID 144 (N): 1.189 ----- 0.194 -0.185 ----- -0.324 RESID 145 (R): 0.994 -0.088 -1.262 -1.795 ----- -0.382 RESID 146 (A): -1.995 -0.274 0.306 0.008 ----- 0.345 RESID 147 (K): -2.681 ----- 1.089 0.744 ----- -0.040 RESID 148 (R): 0.399 -0.162 1.218 1.023 ----- -0.354 RESID 149 (V): 4.705 -0.383 0.246 1.655 ----- 0.899 RESID 150 (I): 0.093 -0.041 0.388 ----- ----- 0.467 RESID 151 (T): 1.135 ----- -0.143 -0.153 ----- -0.149 RESID 152 (T): 2.019 -0.078 0.020 0.765 ----- 0.209 RESID 153 (F): -0.738 ----- 0.414 ----- ----- 0.160 RESID 154 (R): -1.665 ----- -0.116 -0.150 ----- 0.303 RESID 155 (T): -3.767 -0.066 0.955 0.104 ----- 0.307 RESID 156 (G): -0.620 ----- -1.277 ----- ----- 0.478 RESID 157 (T): -2.184 0.269 1.007 -0.640 ----- 0.312 RESID 158 (W): -1.870 0.088 1.215 -0.334 ----- -0.091 RESID 159 (D): -2.624 -0.262 -0.671 1.042 ----- 0.123 RESID 160 (A): -1.223 -0.004 -0.633 -0.078 ----- 0.804 RESID 161 (Y): 0.296 ----- -2.353 ----- ----- 0.058 RESID 162 (K): -1.064 ----- -1.606 ----- ----- -0.397 RESID 163 (N): 0.700 -0.154 -1.653 0.536 ----- 0.223 DATA CS_STAT_INFO N RMS: 2.398 ppm Count: 157 Average Difference: 0.581 +/- 2.335 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 108 Average Difference: 0.035 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 0.978 ppm Count: 154 Average Difference: 0.043 +/- 0.980 ppm DATA CS_STAT_INFO CA RMS: 1.049 ppm Count: 93 Average Difference: -0.141 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 152 Average Difference: -0.012 +/- 0.400 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (N): N 115.717 115.717 119.800 -4.083 RESID 2 (N): HA 4.511 4.511 4.581 -0.070 RESID 2 (N): CA 52.425 52.425 52.057 0.368 RESID 2 (N): H 6.884 6.884 7.740 -0.856 RESID 3 (I): N 116.556 116.556 119.973 -3.417 RESID 3 (I): C 174.025 174.025 176.451 -2.426 RESID 3 (I): H 8.891 8.891 8.505 0.386 RESID 4 (F): N 121.687 121.687 118.817 2.870 RESID 4 (F): HA 4.078 4.078 4.205 -0.127 RESID 4 (F): C 177.177 177.177 178.083 -0.906 RESID 4 (F): CA 60.599 60.599 62.305 -1.706 RESID 4 (F): H 7.295 7.295 8.043 -0.748 RESID 5 (E): N 118.203 118.203 119.567 -1.364 RESID 5 (E): HA 3.841 3.841 3.910 -0.069 RESID 5 (E): C 178.279 178.279 179.043 -0.764 RESID 5 (E): CA 58.776 58.776 59.171 -0.395 RESID 5 (E): H 7.886 7.886 8.603 -0.717 RESID 6 (M): N 118.175 118.175 120.942 -2.767 RESID 6 (M): HA 3.243 3.243 3.786 -0.543 RESID 6 (M): C 177.116 177.116 178.033 -0.917 RESID 6 (M): CA 58.652 58.652 59.245 -0.593 RESID 7 (L): N 116.108 116.108 118.394 -2.286 RESID 7 (L): HA 3.954 3.954 3.905 0.049 RESID 7 (L): C 178.529 178.529 178.694 -0.165 RESID 7 (L): H 8.029 8.029 8.234 -0.205 RESID 8 (R): N 120.650 120.650 120.107 0.543 RESID 8 (R): HA 3.563 3.563 3.844 -0.281 RESID 8 (R): C 180.117 180.117 178.758 1.359 RESID 8 (R): H 8.121 8.121 8.126 -0.005 RESID 9 (I): N 120.885 120.885 118.567 2.318 RESID 9 (I): HA 3.487 3.487 3.777 -0.290 RESID 9 (I): C 177.395 177.395 177.313 0.082 RESID 9 (I): H 7.619 7.619 7.961 -0.342 RESID 10 (D): N 117.684 117.684 117.762 -0.078 RESID 10 (D): C 177.857 177.857 178.264 -0.407 RESID 10 (D): CA 58.262 58.262 56.961 1.301 RESID 10 (D): H 8.012 8.012 7.974 0.038 RESID 11 (E): N 115.103 115.103 115.929 -0.826 RESID 11 (E): HA 4.548 4.548 4.564 -0.016 RESID 11 (E): C 178.204 178.204 177.499 0.705 RESID 11 (E): CA 55.407 55.407 56.119 -0.712 RESID 11 (E): H 8.837 8.837 8.299 0.538 RESID 12 (G): N 109.255 109.255 108.616 0.639 RESID 12 (G): C 170.041 170.041 171.890 -1.849 RESID 13 (L): N 117.280 117.280 121.461 -4.181 RESID 13 (L): C 175.609 175.609 175.117 0.492 RESID 13 (L): H 7.770 7.770 8.211 -0.441 RESID 14 (R): N 126.444 126.444 125.082 1.362 RESID 14 (R): HA 4.665 4.665 4.656 0.009 RESID 14 (R): C 175.900 175.900 175.903 -0.003 RESID 14 (R): CA 54.091 54.091 54.879 -0.788 RESID 14 (R): H 8.272 8.272 8.228 0.044 RESID 15 (L): N 122.951 122.951 121.326 1.625 RESID 15 (L): C 173.723 173.723 176.046 -2.323 RESID 15 (L): H 8.806 8.806 8.650 0.156 RESID 16 (K): N 114.983 114.983 119.353 -4.370 RESID 16 (K): HA 5.421 5.421 5.259 0.162 RESID 16 (K): C 176.104 176.104 176.752 -0.648 RESID 16 (K): CA 53.588 53.588 54.201 -0.613 RESID 16 (K): H 7.124 7.124 7.318 -0.194 RESID 17 (I): N 120.664 120.664 126.322 -5.658 RESID 17 (I): HA 4.133 4.133 4.291 -0.158 RESID 17 (I): C 174.773 174.773 176.491 -1.718 RESID 17 (I): H 7.556 7.556 8.257 -0.701 RESID 18 (Y): N 127.713 127.713 125.980 1.733 RESID 18 (Y): HA 5.114 5.114 5.117 -0.003 RESID 18 (Y): C 172.709 172.709 173.527 -0.818 RESID 18 (Y): CA 55.288 55.288 55.295 -0.007 RESID 18 (Y): H 9.391 9.391 9.091 0.299 RESID 19 (K): N 122.584 122.584 120.910 1.674 RESID 19 (K): HA 4.563 4.563 4.554 0.009 RESID 19 (K): C 176.060 176.060 176.227 -0.167 RESID 19 (K): CA 55.025 55.025 55.008 0.017 RESID 19 (K): H 8.342 8.342 8.415 -0.073 RESID 20 (D): N 124.864 124.864 124.490 0.374 RESID 20 (D): HA 4.571 4.571 4.753 -0.182 RESID 20 (D): C 178.088 178.088 178.329 -0.241 RESID 20 (D): CA 52.720 52.720 53.184 -0.463 RESID 20 (D): H 8.509 8.509 8.840 -0.331 RESID 21 (T): N 110.253 110.253 109.415 0.838 RESID 21 (T): HA 3.978 3.978 4.072 -0.094 RESID 21 (T): C 175.847 175.847 175.760 0.087 RESID 21 (T): CA 65.115 65.115 64.886 0.229 RESID 21 (T): H 7.975 7.975 8.592 -0.617 RESID 22 (E): N 120.058 120.058 119.925 0.133 RESID 22 (E): HA 4.160 4.160 4.281 -0.121 RESID 22 (E): C 175.511 175.511 176.317 -0.806 RESID 22 (E): CA 55.972 55.972 55.866 0.106 RESID 23 (G): N 106.801 106.801 106.725 0.076 RESID 23 (G): C 173.498 173.498 174.027 -0.529 RESID 23 (G): H 7.831 7.831 7.839 -0.008 RESID 24 (Y): N 120.577 120.577 119.571 1.006 RESID 24 (Y): HA 4.949 4.949 4.508 0.441 RESID 24 (Y): C 177.646 177.646 175.808 1.838 RESID 24 (Y): CA 54.705 54.705 56.471 -1.766 RESID 24 (Y): H 8.190 8.190 8.084 0.106 RESID 25 (Y): N 122.599 122.599 123.191 -0.592 RESID 25 (Y): HA 4.893 4.893 4.890 0.003 RESID 25 (Y): C 175.225 175.225 176.201 -0.976 RESID 25 (Y): CA 59.831 59.831 60.011 -0.180 RESID 25 (Y): H 8.730 8.730 8.880 -0.150 RESID 26 (T): N 120.566 120.566 118.039 2.527 RESID 26 (T): C 170.704 170.704 172.607 -1.903 RESID 26 (T): CA 60.848 60.848 61.276 -0.428 RESID 26 (T): H 9.394 9.394 9.066 0.328 RESID 27 (I): N 120.480 120.480 120.676 -0.196 RESID 27 (I): HA 4.635 4.635 4.516 0.119 RESID 27 (I): C 172.588 172.588 174.636 -2.048 RESID 27 (I): H 8.842 8.842 8.525 0.317 RESID 28 (G): N 112.034 112.034 112.805 -0.771 RESID 28 (G): C 174.725 174.725 174.197 0.528 RESID 28 (G): H 8.585 8.585 8.799 -0.214 RESID 29 (I): N 134.307 134.307 125.116 9.191 RESID 29 (I): C 176.641 176.641 176.631 0.010 RESID 29 (I): H 10.269 10.269 8.647 1.622 RESID 30 (G): N 107.697 107.697 112.468 -4.771 RESID 30 (G): C 173.103 173.103 174.233 -1.130 RESID 30 (G): CA 46.647 46.647 46.083 0.564 RESID 30 (G): H 8.159 8.159 8.398 -0.239 RESID 31 (H): N 115.580 115.580 120.112 -4.532 RESID 31 (H): HA 4.344 4.344 4.621 -0.277 RESID 31 (H): C 173.242 173.242 174.581 -1.339 RESID 31 (H): CA 56.657 56.657 54.843 1.814 RESID 31 (H): H 8.274 8.274 8.412 -0.138 RESID 32 (L): N 131.965 131.965 128.639 3.326 RESID 32 (L): C 176.441 176.441 175.649 0.792 RESID 32 (L): H 7.916 7.916 8.264 -0.348 RESID 33 (L): N 125.891 125.891 126.353 -0.462 RESID 33 (L): HA 4.497 4.497 4.360 0.137 RESID 33 (L): C 176.188 176.188 177.124 -0.936 RESID 33 (L): H 9.078 9.078 8.779 0.299 RESID 34 (T): N 109.694 109.694 109.028 0.666 RESID 34 (T): HA 4.465 4.465 4.388 0.077 RESID 34 (T): C 171.627 171.627 172.303 -0.676 RESID 34 (T): CA 60.050 60.050 61.359 -1.310 RESID 34 (T): H 7.266 7.266 7.378 -0.112 RESID 35 (K): N 124.851 124.851 122.572 2.279 RESID 35 (K): C 176.730 176.730 176.760 -0.030 RESID 35 (K): H 8.583 8.583 8.278 0.305 RESID 36 (S): N 119.457 119.457 117.700 1.757 RESID 36 (S): H 8.748 8.748 7.815 0.933 RESID 37 (P): HA 4.885 4.885 4.581 0.304 RESID 37 (P): C 177.051 177.051 176.802 0.249 RESID 37 (P): CA 63.229 63.229 63.432 -0.203 RESID 38 (S): N 116.302 116.302 116.089 0.213 RESID 38 (S): HA 4.730 4.730 4.570 0.160 RESID 38 (S): C 174.400 174.400 175.315 -0.915 RESID 38 (S): CA 56.315 56.315 56.688 -0.373 RESID 38 (S): H 8.230 8.230 7.743 0.487 RESID 39 (L): N 133.066 133.066 130.482 2.584 RESID 39 (L): HA 3.444 3.444 3.350 0.094 RESID 39 (L): C 178.462 178.462 177.569 0.893 RESID 39 (L): H 8.961 8.961 8.792 0.169 RESID 40 (N): N 116.781 116.781 117.515 -0.734 RESID 40 (N): C 178.279 178.279 177.435 0.844 RESID 40 (N): H 8.282 8.282 8.220 0.062 RESID 41 (A): N 123.917 123.917 122.976 0.941 RESID 41 (A): HA 4.213 4.213 3.996 0.217 RESID 41 (A): C 179.882 179.882 178.893 0.989 RESID 41 (A): CA 54.713 54.713 54.928 -0.215 RESID 41 (A): H 7.746 7.746 7.595 0.151 RESID 42 (A): N 120.972 120.972 121.297 -0.325 RESID 42 (A): HA 3.741 3.741 3.874 -0.133 RESID 42 (A): C 178.822 178.822 179.452 -0.630 RESID 42 (A): CA 55.433 55.433 55.104 0.329 RESID 42 (A): H 7.593 7.593 7.857 -0.264 RESID 43 (K): N 117.113 117.113 118.140 -1.027 RESID 43 (K): C 177.715 177.715 178.920 -1.205 RESID 43 (K): H 8.400 8.400 8.251 0.149 RESID 44 (S): N 113.825 113.825 115.252 -1.427 RESID 44 (S): C 177.955 177.955 176.607 1.348 RESID 44 (S): CA 61.708 61.708 61.394 0.314 RESID 44 (S): H 7.927 7.927 8.146 -0.219 RESID 45 (E): N 120.104 120.104 121.229 -1.125 RESID 45 (E): HA 4.121 4.121 4.041 0.080 RESID 45 (E): C 179.367 179.367 179.149 0.218 RESID 45 (E): CA 58.516 58.516 58.997 -0.481 RESID 46 (L): N 122.714 122.714 122.366 0.348 RESID 46 (L): C 177.304 177.304 178.307 -1.003 RESID 46 (L): H 8.304 8.304 8.316 -0.012 RESID 47 (D): N 120.220 120.220 119.879 0.341 RESID 47 (D): C 181.023 181.023 179.126 1.897 RESID 47 (D): CA 57.266 57.266 57.417 -0.151 RESID 47 (D): H 8.651 8.651 8.424 0.227 RESID 48 (K): N 120.884 120.884 120.005 0.879 RESID 48 (K): HA 4.010 4.010 4.062 -0.052 RESID 48 (K): C 178.238 178.238 178.305 -0.067 RESID 48 (K): CA 59.110 59.110 58.869 0.241 RESID 48 (K): H 7.794 7.794 7.930 -0.136 RESID 49 (A): N 121.076 121.076 121.929 -0.853 RESID 49 (A): HA 4.166 4.166 4.219 -0.053 RESID 49 (A): C 179.471 179.471 179.197 0.274 RESID 49 (A): CA 54.367 54.367 54.553 -0.186 RESID 49 (A): H 7.926 7.926 7.966 -0.040 RESID 50 (I): N 114.845 114.845 115.946 -1.101 RESID 50 (I): HA 4.077 4.077 4.047 0.030 RESID 50 (I): C 177.256 177.256 177.207 0.049 RESID 50 (I): H 8.379 8.379 7.711 0.668 RESID 51 (G): N 109.206 109.206 109.790 -0.584 RESID 51 (G): C 173.731 173.731 173.776 -0.045 RESID 51 (G): H 8.380 8.380 8.379 0.001 RESID 52 (R): N 115.489 115.489 116.554 -1.065 RESID 52 (R): HA 4.566 4.566 4.522 0.044 RESID 52 (R): C 172.318 172.318 173.392 -1.074 RESID 52 (R): H 7.656 7.656 7.631 0.025 RESID 53 (N): N 115.422 115.422 120.463 -5.041 RESID 53 (N): C 175.434 175.434 174.998 0.436 RESID 53 (N): H 8.275 8.275 8.686 -0.411 RESID 54 (T): N 119.611 119.611 118.054 1.557 RESID 54 (T): HA 4.303 4.303 4.495 -0.192 RESID 54 (T): C 177.316 177.316 174.678 2.638 RESID 54 (T): CA 63.742 63.742 60.883 2.859 RESID 54 (T): H 9.079 9.079 8.773 0.306 RESID 55 (N): N 120.102 120.102 118.458 1.644 RESID 55 (N): C 175.771 175.771 175.681 0.090 RESID 55 (N): H 9.477 9.477 8.340 1.137 RESID 56 (G): N 102.932 102.932 108.295 -5.363 RESID 56 (G): C 172.123 172.123 172.894 -0.771 RESID 56 (G): H 8.688 8.688 7.829 0.859 RESID 57 (V): N 120.312 120.312 118.577 1.735 RESID 57 (V): HA 5.120 5.120 5.292 -0.172 RESID 57 (V): C 174.887 174.887 174.883 0.004 RESID 57 (V): CA 60.665 60.665 59.689 0.976 RESID 57 (V): H 7.473 7.473 7.423 0.050 RESID 58 (I): N 116.909 116.909 121.365 -4.456 RESID 58 (I): HA 4.875 4.875 5.094 -0.219 RESID 58 (I): C 175.410 175.410 175.214 0.196 RESID 58 (I): H 8.545 8.545 9.075 -0.530 RESID 59 (T): N 109.210 109.210 112.612 -3.402 RESID 59 (T): HA 4.619 4.619 4.661 -0.042 RESID 59 (T): C 176.379 176.379 174.813 1.566 RESID 59 (T): CA 59.842 59.842 60.184 -0.342 RESID 59 (T): H 8.694 8.694 9.057 -0.363 RESID 60 (K): N 121.466 121.466 121.691 -0.225 RESID 60 (K): HA 3.865 3.865 3.958 -0.093 RESID 60 (K): C 178.086 178.086 178.331 -0.245 RESID 60 (K): CA 60.857 60.857 60.463 0.394 RESID 60 (K): H 9.147 9.147 8.818 0.329 RESID 61 (D): N 117.243 117.243 118.408 -1.165 RESID 61 (D): HA 4.350 4.350 4.409 -0.059 RESID 61 (D): C 179.628 179.628 179.025 0.603 RESID 61 (D): CA 57.194 57.194 57.523 -0.329 RESID 61 (D): H 8.252 8.252 8.533 -0.281 RESID 62 (E): N 121.473 121.473 120.194 1.279 RESID 62 (E): HA 3.883 3.883 4.066 -0.183 RESID 62 (E): C 178.781 178.781 178.824 -0.043 RESID 62 (E): H 7.713 7.713 7.902 -0.189 RESID 63 (A): N 121.213 121.213 122.793 -1.580 RESID 63 (A): HA 3.894 3.894 3.951 -0.057 RESID 63 (A): C 180.801 180.801 179.763 1.038 RESID 63 (A): CA 55.104 55.104 55.687 -0.583 RESID 63 (A): H 8.564 8.564 8.397 0.167 RESID 64 (E): N 119.853 119.853 118.217 1.636 RESID 64 (E): HA 4.185 4.185 4.189 -0.004 RESID 64 (E): C 177.889 177.889 178.922 -1.033 RESID 64 (E): CA 60.292 60.292 59.419 0.873 RESID 64 (E): H 8.423 8.423 8.389 0.034 RESID 65 (K): N 122.118 122.118 121.368 0.750 RESID 65 (K): C 179.896 179.896 179.005 0.891 RESID 65 (K): CA 59.688 59.688 59.640 0.048 RESID 65 (K): H 7.893 7.893 8.006 -0.113 RESID 66 (L): N 118.262 118.262 119.316 -1.054 RESID 66 (L): C 177.988 177.988 179.092 -1.104 RESID 66 (L): H 7.705 7.705 8.097 -0.392 RESID 67 (F): N 118.838 118.838 120.236 -1.398 RESID 67 (F): HA 5.268 5.268 4.265 1.003 RESID 67 (F): C 177.256 177.256 177.533 -0.277 RESID 67 (F): CA 59.689 59.689 60.826 -1.137 RESID 67 (F): H 8.060 8.060 8.458 -0.398 RESID 68 (N): N 117.691 117.691 117.402 0.289 RESID 68 (N): C 178.790 178.790 177.568 1.222 RESID 68 (N): H 8.473 8.473 8.568 -0.095 RESID 69 (Q): N 118.450 118.450 119.184 -0.734 RESID 69 (Q): C 178.971 178.971 178.443 0.528 RESID 69 (Q): H 7.788 7.788 8.085 -0.297 RESID 70 (D): N 123.108 123.108 120.929 2.179 RESID 70 (D): C 179.925 179.925 178.945 0.980 RESID 70 (D): H 8.857 8.857 8.453 0.404 RESID 71 (V): N 125.622 125.622 120.655 4.967 RESID 71 (V): HA 3.591 3.591 3.432 0.159 RESID 71 (V): C 177.173 177.173 177.530 -0.357 RESID 71 (V): CA 68.390 68.390 66.760 1.631 RESID 71 (V): H 9.017 9.017 8.315 0.702 RESID 72 (D): N 118.829 118.829 119.971 -1.142 RESID 72 (D): HA 4.353 4.353 4.239 0.114 RESID 72 (D): C 178.629 178.629 178.174 0.455 RESID 72 (D): CA 57.625 57.625 57.298 0.327 RESID 72 (D): H 7.605 7.605 8.134 -0.529 RESID 73 (A): N 119.829 119.829 121.695 -1.866 RESID 73 (A): HA 4.028 4.028 4.024 0.004 RESID 73 (A): C 180.382 180.382 179.545 0.837 RESID 73 (A): CA 55.139 55.139 55.049 0.090 RESID 73 (A): H 8.344 8.344 8.241 0.103 RESID 74 (A): N 123.039 123.039 121.920 1.119 RESID 74 (A): HA 4.167 4.167 3.989 0.178 RESID 74 (A): C 179.701 179.701 179.567 0.134 RESID 74 (A): CA 54.671 54.671 54.852 -0.181 RESID 74 (A): H 7.877 7.877 7.704 0.173 RESID 75 (V): H 8.180 8.180 7.878 0.302 RESID 76 (R): N 117.752 117.752 119.356 -1.604 RESID 76 (R): HA 3.815 3.815 3.890 -0.075 RESID 76 (R): C 178.843 178.843 178.912 -0.069 RESID 76 (R): H 8.416 8.416 8.658 -0.242 RESID 77 (G): N 105.782 105.782 107.255 -1.473 RESID 77 (G): C 176.137 176.137 175.778 0.359 RESID 77 (G): CA 46.057 46.057 46.719 -0.662 RESID 77 (G): H 8.010 8.010 8.112 -0.102 RESID 78 (I): N 121.765 121.765 122.044 -0.279 RESID 78 (I): C 177.166 177.166 178.270 -1.104 RESID 78 (I): H 7.502 7.502 7.737 -0.235 RESID 79 (L): N 115.166 115.166 117.799 -2.633 RESID 79 (L): HA 3.827 3.827 4.022 -0.195 RESID 79 (L): C 178.804 178.804 178.116 0.688 RESID 79 (L): H 7.903 7.903 8.035 -0.132 RESID 80 (R): N 114.734 114.734 114.609 0.125 RESID 80 (R): HA 4.327 4.327 4.314 0.013 RESID 80 (R): C 175.118 175.118 175.792 -0.674 RESID 80 (R): H 7.707 7.707 7.643 0.064 RESID 81 (N): N 120.809 120.809 118.734 2.075 RESID 81 (N): C 174.581 174.581 175.222 -0.641 RESID 81 (N): H 7.498 7.498 7.508 -0.011 RESID 82 (A): N 127.902 127.902 129.608 -1.706 RESID 82 (A): HA 4.079 4.079 4.171 -0.092 RESID 82 (A): C 178.943 178.943 178.570 0.373 RESID 82 (A): CA 54.847 54.847 54.561 0.286 RESID 82 (A): H 8.849 8.849 8.974 -0.125 RESID 83 (K): N 114.166 114.166 117.384 -3.218 RESID 83 (K): HA 4.289 4.289 4.241 0.048 RESID 83 (K): C 177.907 177.907 178.642 -0.735 RESID 83 (K): CA 57.340 57.340 58.559 -1.219 RESID 83 (K): H 8.060 8.060 8.217 -0.157 RESID 84 (L): N 116.412 116.412 120.295 -3.883 RESID 84 (L): C 178.335 178.335 178.280 0.055 RESID 84 (L): H 7.531 7.531 8.452 -0.921 RESID 85 (K): N 121.080 121.080 120.640 0.440 RESID 85 (K): H 8.462 8.462 8.407 0.055 RESID 86 (P): C 179.959 179.959 179.208 0.751 RESID 87 (V): N 115.566 115.566 118.706 -3.140 RESID 87 (V): HA 3.744 3.744 3.766 -0.022 RESID 87 (V): C 178.545 178.545 178.287 0.258 RESID 87 (V): CA 65.504 65.504 66.308 -0.804 RESID 87 (V): H 6.893 6.893 7.288 -0.395 RESID 88 (Y): N 122.544 122.544 121.263 1.281 RESID 88 (Y): HA 3.899 3.899 4.137 -0.238 RESID 88 (Y): C 177.722 177.722 178.195 -0.473 RESID 88 (Y): CA 62.861 62.861 61.990 0.871 RESID 88 (Y): H 8.457 8.457 8.712 -0.255 RESID 89 (D): N 117.217 117.217 117.608 -0.391 RESID 89 (D): HA 4.321 4.321 4.359 -0.038 RESID 89 (D): C 177.849 177.849 178.430 -0.581 RESID 89 (D): H 9.103 9.103 8.925 0.178 RESID 90 (S): N 113.279 113.279 114.057 -0.778 RESID 90 (S): HA 4.424 4.424 4.340 0.084 RESID 90 (S): C 174.362 174.362 175.026 -0.664 RESID 90 (S): CA 59.655 59.655 59.555 0.100 RESID 90 (S): H 7.365 7.365 7.644 -0.279 RESID 91 (L): N 123.395 123.395 123.684 -0.289 RESID 91 (L): HA 4.424 4.424 4.511 -0.087 RESID 91 (L): C 176.268 176.268 176.805 -0.537 RESID 91 (L): H 7.458 7.458 7.359 0.099 RESID 92 (D): N 115.456 115.456 122.015 -6.559 RESID 92 (D): HA 4.623 4.623 4.480 0.143 RESID 92 (D): C 175.560 175.560 176.713 -1.153 RESID 92 (D): CA 52.176 52.176 53.968 -1.792 RESID 92 (D): H 7.401 7.401 8.455 -1.054 RESID 93 (A): N 119.761 119.761 122.082 -2.321 RESID 93 (A): HA 3.797 3.797 4.043 -0.246 RESID 93 (A): C 179.896 179.896 179.750 0.146 RESID 93 (A): H 8.687 8.687 8.538 0.149 RESID 94 (V): N 118.785 118.785 118.185 0.600 RESID 94 (V): C 177.307 177.307 177.853 -0.546 RESID 94 (V): CA 65.945 65.945 65.782 0.163 RESID 94 (V): H 7.822 7.822 7.585 0.237 RESID 95 (R): N 119.046 119.046 118.648 0.398 RESID 95 (R): HA 3.579 3.579 3.658 -0.079 RESID 95 (R): C 178.424 178.424 178.731 -0.307 RESID 95 (R): H 7.766 7.766 8.086 -0.320 RESID 96 (R): N 118.034 118.034 119.582 -1.548 RESID 96 (R): C 177.930 177.930 178.397 -0.467 RESID 96 (R): H 8.629 8.629 8.393 0.236 RESID 97 (A): N 119.949 119.949 121.344 -1.395 RESID 97 (A): HA 4.068 4.068 4.008 0.060 RESID 97 (A): C 178.702 178.702 178.904 -0.202 RESID 97 (A): CA 55.368 55.368 55.127 0.241 RESID 97 (A): H 7.028 7.028 7.452 -0.424 RESID 98 (A): N 118.852 118.852 121.232 -2.380 RESID 98 (A): C 177.525 177.525 179.159 -1.634 RESID 98 (A): CA 55.322 55.322 54.509 0.813 RESID 98 (A): H 7.200 7.200 7.260 -0.060 RESID 99 (A): N 119.728 119.728 121.654 -1.926 RESID 99 (A): HA 3.534 3.534 4.092 -0.558 RESID 99 (A): CA 55.596 55.596 55.130 0.466 RESID 99 (A): H 7.795 7.795 7.664 0.131 RESID 100 (I): N 116.243 116.243 118.263 -2.020 RESID 100 (I): HA 3.451 3.451 3.687 -0.236 RESID 100 (I): C 176.994 176.994 178.182 -1.188 RESID 100 (I): H 8.093 8.093 8.257 -0.164 RESID 101 (N): N 116.433 116.433 117.621 -1.188 RESID 101 (N): HA 4.258 4.258 4.549 -0.291 RESID 101 (N): C 177.449 177.449 177.853 -0.404 RESID 101 (N): CA 56.826 56.826 55.611 1.215 RESID 101 (N): H 8.097 8.097 8.173 -0.076 RESID 102 (M): N 113.936 113.936 119.546 -5.610 RESID 102 (M): HA 3.657 3.657 4.089 -0.432 RESID 102 (M): CA 61.050 61.050 57.197 3.853 RESID 102 (M): H 7.719 7.719 7.995 -0.276 RESID 103 (V): N 105.507 105.507 110.796 -5.289 RESID 103 (V): C 175.510 175.510 175.420 0.090 RESID 103 (V): CA 61.665 61.665 59.968 1.697 RESID 103 (V): H 7.320 7.320 7.321 -0.001 RESID 104 (F): N 126.466 126.466 124.268 2.198 RESID 104 (F): C 176.939 176.939 174.874 2.065 RESID 104 (F): H 7.877 7.877 7.527 0.350 RESID 105 (Q): N 119.920 119.920 118.739 1.181 RESID 105 (Q): C 174.943 174.943 174.564 0.379 RESID 105 (Q): H 8.540 8.540 7.911 0.629 RESID 106 (M): N 117.242 117.242 119.574 -2.332 RESID 106 (M): HA 4.146 4.146 4.269 -0.123 RESID 106 (M): C 177.126 177.126 176.504 0.622 RESID 106 (M): CA 54.786 54.786 55.563 -0.777 RESID 106 (M): H 8.869 8.869 7.659 1.210 RESID 107 (G): N 107.963 107.963 113.587 -5.624 RESID 107 (G): C 174.858 174.858 174.892 -0.034 RESID 107 (G): CA 46.098 46.098 44.632 1.466 RESID 107 (G): H 7.819 7.819 8.146 -0.327 RESID 108 (E): N 122.988 122.988 122.464 0.524 RESID 108 (E): C 179.500 179.500 178.492 1.008 RESID 108 (E): H 8.778 8.778 8.830 -0.052 RESID 109 (T): N 112.024 112.024 111.256 0.768 RESID 109 (T): HA 4.193 4.193 4.140 0.053 RESID 109 (T): C 178.149 178.149 176.773 1.376 RESID 109 (T): CA 65.018 65.018 65.560 -0.542 RESID 109 (T): H 8.617 8.617 8.311 0.306 RESID 110 (G): N 116.155 116.155 109.541 6.614 RESID 110 (G): C 175.727 175.727 175.682 0.045 RESID 110 (G): H 8.631 8.631 7.667 0.964 RESID 111 (V): N 120.428 120.428 123.272 -2.844 RESID 111 (V): HA 3.636 3.636 3.676 -0.040 RESID 111 (V): C 179.055 179.055 177.705 1.350 RESID 111 (V): CA 67.128 67.128 66.427 0.701 RESID 111 (V): H 8.073 8.073 7.772 0.301 RESID 112 (A): N 124.050 124.050 122.022 2.028 RESID 112 (A): HA 4.215 4.215 4.027 0.188 RESID 112 (A): C 180.059 180.059 179.281 0.778 RESID 112 (A): CA 55.420 55.420 55.274 0.146 RESID 112 (A): H 8.297 8.297 8.403 -0.106 RESID 113 (G): N 105.820 105.820 106.700 -0.880 RESID 113 (G): C 175.656 175.656 176.004 -0.348 RESID 113 (G): CA 47.018 47.018 46.617 0.401 RESID 113 (G): H 8.218 8.218 7.664 0.554 RESID 114 (F): N 122.441 122.441 122.473 -0.032 RESID 114 (F): HA 4.208 4.208 4.251 -0.043 RESID 114 (F): C 177.316 177.316 177.866 -0.550 RESID 114 (F): CA 59.874 59.874 60.545 -0.671 RESID 114 (F): H 8.111 8.111 8.333 -0.222 RESID 115 (T): N 114.602 114.602 114.987 -0.385 RESID 115 (T): C 176.611 176.611 175.627 0.984 RESID 115 (T): CA 66.636 66.636 66.462 0.174 RESID 115 (T): H 8.378 8.378 8.292 0.086 RESID 116 (N): N 119.071 119.071 117.308 1.763 RESID 116 (N): H 8.276 8.276 7.700 0.576 RESID 117 (S): C 174.833 174.833 174.979 -0.146 RESID 118 (L): N 121.114 121.114 123.337 -2.223 RESID 118 (L): HA 4.172 4.172 3.514 0.658 RESID 118 (L): C 177.954 177.954 178.063 -0.109 RESID 118 (L): H 7.336 7.336 7.361 -0.025 RESID 119 (R): N 117.315 117.315 118.214 -0.899 RESID 119 (R): HA 4.051 4.051 3.925 0.126 RESID 119 (R): C 178.720 178.720 178.162 0.558 RESID 119 (R): CA 58.621 58.621 59.368 -0.747 RESID 119 (R): H 8.329 8.329 8.153 0.176 RESID 120 (M): N 115.507 115.507 117.820 -2.313 RESID 120 (M): HA 3.969 3.969 4.123 -0.154 RESID 120 (M): C 178.161 178.161 178.723 -0.562 RESID 120 (M): CA 59.029 59.029 57.702 1.327 RESID 120 (M): H 7.408 7.408 7.958 -0.550 RESID 121 (L): N 117.639 117.639 119.169 -1.530 RESID 121 (L): HA 3.853 3.853 3.945 -0.092 RESID 121 (L): C 179.852 179.852 179.713 0.139 RESID 121 (L): H 7.681 7.681 8.472 -0.791 RESID 122 (Q): N 120.423 120.423 119.623 0.800 RESID 122 (Q): HA 3.945 3.945 4.028 -0.083 RESID 122 (Q): C 176.976 176.976 177.809 -0.833 RESID 122 (Q): CA 59.390 59.390 58.224 1.166 RESID 122 (Q): H 8.689 8.689 8.193 0.496 RESID 123 (Q): N 113.631 113.631 115.619 -1.988 RESID 123 (Q): HA 4.072 4.072 4.211 -0.139 RESID 123 (Q): C 174.455 174.455 175.085 -0.630 RESID 123 (Q): CA 55.180 55.180 55.571 -0.391 RESID 123 (Q): H 7.251 7.251 7.543 -0.292 RESID 124 (K): N 114.745 114.745 114.460 0.285 RESID 124 (K): C 174.910 174.910 175.152 -0.242 RESID 124 (K): H 7.291 7.291 7.382 -0.091 RESID 125 (R): N 119.533 119.533 118.656 0.877 RESID 125 (R): HA 4.237 4.237 4.180 0.057 RESID 125 (R): C 177.182 177.182 176.349 0.833 RESID 125 (R): CA 54.186 54.186 54.536 -0.350 RESID 125 (R): H 7.715 7.715 7.872 -0.157 RESID 126 (W): N 119.232 119.232 123.550 -4.318 RESID 126 (W): C 178.891 178.891 177.722 1.169 RESID 126 (W): H 6.888 6.888 7.443 -0.555 RESID 127 (D): N 116.481 116.481 117.735 -1.254 RESID 127 (D): HA 4.416 4.416 4.411 0.005 RESID 127 (D): C 178.854 178.854 178.526 0.328 RESID 127 (D): CA 57.690 57.690 57.995 -0.305 RESID 127 (D): H 8.548 8.548 8.864 -0.316 RESID 128 (E): N 120.565 120.565 120.360 0.205 RESID 128 (E): HA 3.953 3.953 4.027 -0.074 RESID 128 (E): C 179.945 179.945 178.226 1.719 RESID 128 (E): CA 59.556 59.556 59.099 0.457 RESID 128 (E): H 8.311 8.311 8.367 -0.056 RESID 129 (A): N 122.262 122.262 122.356 -0.094 RESID 129 (A): HA 4.008 4.008 3.911 0.097 RESID 129 (A): C 178.673 178.673 179.358 -0.685 RESID 129 (A): H 8.630 8.630 8.583 0.047 RESID 130 (A): N 119.515 119.515 121.227 -1.712 RESID 130 (A): C 179.789 179.789 179.633 0.156 RESID 130 (A): CA 55.691 55.691 55.186 0.505 RESID 130 (A): H 8.263 8.263 8.074 0.189 RESID 131 (V): N 117.584 117.584 118.594 -1.010 RESID 131 (V): HA 3.579 3.579 3.425 0.154 RESID 131 (V): C 178.341 178.341 178.269 0.072 RESID 131 (V): CA 66.122 66.122 66.618 -0.496 RESID 131 (V): H 7.883 7.883 8.197 -0.314 RESID 132 (N): N 118.267 118.267 117.867 0.400 RESID 132 (N): HA 4.328 4.328 4.489 -0.161 RESID 132 (N): C 178.969 178.969 178.609 0.360 RESID 132 (N): CA 56.825 56.825 55.755 1.071 RESID 133 (L): N 121.157 121.157 121.058 0.099 RESID 133 (L): C 179.658 179.658 178.733 0.925 RESID 133 (L): H 8.868 8.868 8.350 0.518 RESID 134 (A): N 121.551 121.551 118.423 3.128 RESID 134 (A): C 177.027 177.027 177.383 -0.356 RESID 134 (A): H 7.720 7.720 7.879 -0.159 RESID 135 (K): N 115.144 115.144 117.498 -2.354 RESID 135 (K): HA 4.407 4.407 4.342 0.065 RESID 135 (K): C 176.809 176.809 176.765 0.044 RESID 135 (K): CA 55.912 55.912 56.053 -0.141 RESID 135 (K): H 7.276 7.276 7.561 -0.285 RESID 136 (S): N 115.694 115.694 115.092 0.602 RESID 136 (S): HA 4.427 4.427 4.528 -0.101 RESID 136 (S): C 174.351 174.351 175.373 -1.022 RESID 136 (S): CA 58.922 58.922 57.899 1.023 RESID 136 (S): H 7.550 7.550 7.671 -0.121 RESID 137 (R): N 122.410 122.410 121.866 0.544 RESID 137 (R): HA 4.248 4.248 4.166 0.082 RESID 137 (R): C 178.462 178.462 178.222 0.240 RESID 137 (R): CA 58.567 58.567 59.774 -1.207 RESID 137 (R): H 8.694 8.694 9.108 -0.414 RESID 138 (W): N 119.884 119.884 121.827 -1.943 RESID 138 (W): HA 4.182 4.182 4.366 -0.184 RESID 138 (W): C 175.710 175.710 177.442 -1.732 RESID 138 (W): CA 62.100 62.100 59.941 2.159 RESID 138 (W): H 8.476 8.476 8.266 0.210 RESID 139 (Y): N 118.715 118.715 120.518 -1.803 RESID 139 (Y): HA 3.000 3.000 3.874 -0.874 RESID 139 (Y): C 175.701 175.701 177.564 -1.863 RESID 139 (Y): CA 60.196 60.196 61.767 -1.571 RESID 139 (Y): H 7.851 7.851 7.750 0.101 RESID 140 (N): N 111.811 111.811 116.441 -4.630 RESID 140 (N): C 176.521 176.521 177.312 -0.791 RESID 141 (Q): N 117.421 117.421 117.096 0.325 RESID 141 (Q): C 176.598 176.598 176.425 0.173 RESID 141 (Q): H 7.779 7.779 7.774 0.005 RESID 142 (T): N 111.422 111.422 109.831 1.591 RESID 142 (T): H 7.046 7.046 7.593 -0.547 RESID 143 (P): HA 3.944 3.944 3.630 0.314 RESID 143 (P): C 178.463 178.463 177.700 0.763 RESID 144 (N): N 116.489 116.489 116.647 -0.158 RESID 144 (N): C 177.480 177.480 177.484 -0.004 RESID 144 (N): CA 56.104 56.104 56.232 -0.128 RESID 144 (N): H 8.194 8.194 8.582 -0.388 RESID 145 (R): N 121.900 121.900 120.752 1.148 RESID 145 (R): HA 3.902 3.902 4.097 -0.195 RESID 145 (R): C 176.937 176.937 178.426 -1.489 RESID 145 (R): CA 57.561 57.561 59.670 -2.109 RESID 145 (R): H 7.854 7.854 7.994 -0.140 RESID 146 (A): N 119.119 119.119 121.697 -2.578 RESID 146 (A): HA 3.985 3.985 4.317 -0.332 RESID 146 (A): C 179.367 179.367 178.885 0.482 RESID 146 (A): CA 55.286 55.286 55.372 -0.086 RESID 146 (A): H 8.439 8.439 8.457 -0.018 RESID 147 (K): N 116.600 116.600 119.242 -2.642 RESID 147 (K): C 180.052 180.052 178.973 1.079 RESID 147 (K): CA 60.644 60.644 59.877 0.767 RESID 147 (K): H 8.066 8.066 7.972 0.094 RESID 148 (R): N 119.327 119.327 118.822 0.505 RESID 148 (R): HA 3.774 3.774 3.934 -0.160 RESID 148 (R): C 180.211 180.211 178.975 1.236 RESID 148 (R): CA 60.416 60.416 59.379 1.037 RESID 148 (R): H 7.489 7.489 7.835 -0.346 RESID 149 (V): N 125.204 125.204 120.524 4.680 RESID 149 (V): HA 3.389 3.389 3.767 -0.378 RESID 149 (V): C 178.523 178.523 178.287 0.236 RESID 149 (V): CA 68.295 68.295 66.603 1.692 RESID 149 (V): H 8.876 8.876 7.754 1.122 RESID 150 (I): N 121.036 121.036 120.940 0.096 RESID 150 (I): HA 3.893 3.893 3.922 -0.029 RESID 150 (I): C 178.541 178.541 178.159 0.382 RESID 150 (I): H 9.322 9.322 8.911 0.411 RESID 151 (T): N 117.932 117.932 116.802 1.130 RESID 151 (T): C 176.418 176.418 176.564 -0.146 RESID 151 (T): CA 67.495 67.495 67.650 -0.155 RESID 151 (T): H 8.382 8.382 8.532 -0.150 RESID 152 (T): N 121.769 121.769 119.760 2.009 RESID 152 (T): HA 4.117 4.117 4.196 -0.079 RESID 152 (T): C 176.328 176.328 176.309 0.019 RESID 152 (T): CA 67.646 67.646 66.884 0.762 RESID 152 (T): H 7.982 7.982 7.774 0.208 RESID 153 (F): N 120.509 120.509 121.290 -0.781 RESID 153 (F): C 177.848 177.848 177.428 0.420 RESID 153 (F): H 8.410 8.410 8.258 0.152 RESID 154 (R): N 117.947 117.947 119.591 -1.644 RESID 154 (R): C 178.389 178.389 178.506 -0.117 RESID 154 (R): CA 59.772 59.772 59.928 -0.156 RESID 154 (R): H 8.733 8.733 8.432 0.301 RESID 155 (T): N 105.055 105.055 108.822 -3.767 RESID 155 (T): HA 4.235 4.235 4.302 -0.067 RESID 155 (T): C 176.705 176.705 175.752 0.953 RESID 155 (T): CA 62.225 62.225 62.123 0.102 RESID 155 (T): H 8.219 8.219 7.914 0.305 RESID 156 (G): N 111.712 111.712 112.333 -0.621 RESID 156 (G): C 172.901 172.901 174.180 -1.279 RESID 156 (G): H 8.500 8.500 8.024 0.476 RESID 157 (T): N 108.367 108.367 110.549 -2.182 RESID 157 (T): HA 4.646 4.646 4.378 0.268 RESID 157 (T): C 174.042 174.042 173.035 1.007 RESID 157 (T): CA 58.745 58.745 59.388 -0.643 RESID 157 (T): H 7.568 7.568 7.258 0.310 RESID 158 (W): N 117.864 117.864 119.725 -1.861 RESID 158 (W): HA 5.024 5.024 4.937 0.087 RESID 158 (W): C 178.088 178.088 176.870 1.218 RESID 158 (W): CA 56.138 56.138 56.471 -0.333 RESID 158 (W): H 8.512 8.512 8.605 -0.093 RESID 159 (D): N 119.522 119.522 122.142 -2.620 RESID 159 (D): HA 4.196 4.196 4.458 -0.262 RESID 159 (D): C 177.430 177.430 178.097 -0.667 RESID 159 (D): CA 58.658 58.658 57.615 1.043 RESID 159 (D): H 7.972 7.972 7.844 0.128 RESID 160 (A): N 119.939 119.939 121.161 -1.222 RESID 160 (A): HA 4.173 4.173 4.175 -0.002 RESID 160 (A): C 177.293 177.293 177.922 -0.629 RESID 160 (A): CA 53.580 53.580 53.658 -0.078 RESID 160 (A): H 9.143 9.143 8.338 0.805 RESID 161 (Y): N 113.613 113.613 113.298 0.315 RESID 161 (Y): C 175.078 175.078 177.430 -2.352 RESID 161 (Y): H 8.071 8.071 8.012 0.059 RESID 162 (K): N 119.559 119.559 120.353 -0.794 RESID 162 (K): C 176.124 176.124 177.876 -1.752 RESID 162 (K): H 7.266 7.266 7.666 -0.400 RESID 163 (N): N 116.663 116.663 115.962 0.701 RESID 163 (N): HA 4.527 4.527 4.680 -0.153 RESID 163 (N): C 173.671 173.671 175.323 -1.652 RESID 163 (N): CA 54.041 54.041 53.504 0.537 RESID 163 (N): H 8.629 8.629 8.405 0.224 N HA C CA CB H RESID 3 (I): -3.417 ----- -2.426 ----- ----- 0.386 RESID 4 (F): 2.870 -0.127 -0.906 -1.706 ----- -0.748 RESID 5 (E): -1.364 -0.069 -0.764 -0.395 ----- -0.717 RESID 6 (M): -2.767 -0.543 -0.917 -0.593 ----- ----- RESID 7 (L): -2.286 0.049 -0.165 ----- ----- -0.205 RESID 8 (R): 0.543 -0.281 1.359 ----- ----- -0.005 RESID 9 (I): 2.318 -0.290 0.082 ----- ----- -0.342 RESID 10 (D): -0.078 ----- -0.407 1.301 ----- 0.038 RESID 11 (E): -0.826 -0.016 0.705 -0.712 ----- 0.538 RESID 12 (G): 0.639 ----- -1.849 ----- ----- ----- RESID 13 (L): -4.181 ----- 0.492 ----- ----- -0.441 RESID 14 (R): 1.362 0.009 -0.003 -0.788 ----- 0.044 RESID 15 (L): 1.625 ----- -2.323 ----- ----- 0.156 RESID 16 (K): -4.370 0.162 -0.648 -0.613 ----- -0.194 RESID 17 (I): -5.658 -0.158 -1.718 ----- ----- -0.701 RESID 18 (Y): 1.733 -0.003 -0.818 -0.007 ----- 0.299 RESID 19 (K): 1.674 0.009 -0.167 0.017 ----- -0.073 RESID 20 (D): 0.374 -0.182 -0.241 -0.463 ----- -0.331 RESID 21 (T): 0.838 -0.094 0.087 0.229 ----- -0.617 RESID 22 (E): 0.133 -0.121 -0.806 0.106 ----- ----- RESID 23 (G): 0.076 ----- -0.529 ----- ----- -0.008 RESID 24 (Y): 1.006 0.441 1.838 -1.766 ----- 0.106 RESID 25 (Y): -0.592 0.003 -0.976 -0.180 ----- -0.150 RESID 26 (T): 2.527 ----- -1.903 -0.428 ----- 0.328 RESID 27 (I): -0.196 0.119 -2.048 ----- ----- 0.317 RESID 28 (G): -0.771 ----- 0.528 ----- ----- -0.214 RESID 29 (I): 9.191 ----- 0.010 ----- ----- 1.622 RESID 30 (G): -4.771 ----- -1.130 0.564 ----- -0.239 RESID 31 (H): -4.532 -0.277 -1.339 1.814 ----- -0.138 RESID 32 (L): 3.326 ----- 0.792 ----- ----- -0.348 RESID 33 (L): -0.462 0.137 -0.936 ----- ----- 0.299 RESID 34 (T): 0.666 0.077 -0.676 -1.310 ----- -0.112 RESID 35 (K): 2.279 ----- -0.030 ----- ----- 0.305 RESID 36 (S): 1.757 ----- ----- ----- ----- 0.933 RESID 37 (P): ----- 0.304 0.249 -0.203 ----- ----- RESID 38 (S): 0.213 0.160 -0.915 -0.373 ----- 0.487 RESID 39 (L): 2.584 0.094 0.893 ----- ----- 0.169 RESID 40 (N): -0.734 ----- 0.844 ----- ----- 0.062 RESID 41 (A): 0.941 0.217 0.989 -0.215 ----- 0.151 RESID 42 (A): -0.325 -0.133 -0.630 0.329 ----- -0.264 RESID 43 (K): -1.027 ----- -1.205 ----- ----- 0.149 RESID 44 (S): -1.427 ----- 1.348 0.314 ----- -0.219 RESID 45 (E): -1.125 0.080 0.218 -0.481 ----- ----- RESID 46 (L): 0.348 ----- -1.003 ----- ----- -0.012 RESID 47 (D): 0.341 ----- 1.897 -0.151 ----- 0.227 RESID 48 (K): 0.879 -0.052 -0.067 0.241 ----- -0.136 RESID 49 (A): -0.853 -0.053 0.274 -0.186 ----- -0.040 RESID 50 (I): -1.101 0.030 0.049 ----- ----- 0.668 RESID 51 (G): -0.584 ----- -0.045 ----- ----- 0.001 RESID 52 (R): -1.065 0.044 -1.074 ----- ----- 0.025 RESID 53 (N): -5.041 ----- 0.436 ----- ----- -0.411 RESID 54 (T): 1.557 -0.192 2.638 2.859 ----- 0.306 RESID 55 (N): 1.644 ----- 0.090 ----- ----- 1.137 RESID 56 (G): -5.363 ----- -0.771 ----- ----- 0.859 RESID 57 (V): 1.735 -0.172 0.004 0.976 ----- 0.050 RESID 58 (I): -4.456 -0.219 0.196 ----- ----- -0.530 RESID 59 (T): -3.402 -0.042 1.566 -0.342 ----- -0.363 RESID 60 (K): -0.225 -0.093 -0.245 0.394 ----- 0.329 RESID 61 (D): -1.165 -0.059 0.603 -0.329 ----- -0.281 RESID 62 (E): 1.279 -0.183 -0.043 ----- ----- -0.189 RESID 63 (A): -1.580 -0.057 1.038 -0.583 ----- 0.167 RESID 64 (E): 1.636 -0.004 -1.033 0.873 ----- 0.034 RESID 65 (K): 0.750 ----- 0.891 0.048 ----- -0.113 RESID 66 (L): -1.054 ----- -1.104 ----- ----- -0.392 RESID 67 (F): -1.398 1.003 -0.277 -1.137 ----- -0.398 RESID 68 (N): 0.289 ----- 1.222 ----- ----- -0.095 RESID 69 (Q): -0.734 ----- 0.528 ----- ----- -0.297 RESID 70 (D): 2.179 ----- 0.980 ----- ----- 0.404 RESID 71 (V): 4.967 0.159 -0.357 1.631 ----- 0.702 RESID 72 (D): -1.142 0.114 0.455 0.327 ----- -0.529 RESID 73 (A): -1.866 0.004 0.837 0.090 ----- 0.103 RESID 74 (A): 1.119 0.178 0.134 -0.181 ----- 0.173 RESID 75 (V): ----- ----- ----- ----- ----- 0.302 RESID 76 (R): -1.604 -0.075 -0.069 ----- ----- -0.242 RESID 77 (G): -1.473 ----- 0.359 -0.662 ----- -0.102 RESID 78 (I): -0.279 ----- -1.104 ----- ----- -0.235 RESID 79 (L): -2.633 -0.195 0.688 ----- ----- -0.132 RESID 80 (R): 0.125 0.013 -0.674 ----- ----- 0.064 RESID 81 (N): 2.075 ----- -0.641 ----- ----- -0.011 RESID 82 (A): -1.706 -0.092 0.373 0.286 ----- -0.125 RESID 83 (K): -3.218 0.048 -0.735 -1.219 ----- -0.157 RESID 84 (L): -3.883 ----- 0.055 ----- ----- -0.921 RESID 85 (K): 0.440 ----- ----- ----- ----- 0.055 RESID 86 (P): ----- ----- 0.751 ----- ----- ----- RESID 87 (V): -3.140 -0.022 0.258 -0.804 ----- -0.395 RESID 88 (Y): 1.281 -0.238 -0.473 0.871 ----- -0.255 RESID 89 (D): -0.391 -0.038 -0.581 ----- ----- 0.178 RESID 90 (S): -0.778 0.084 -0.664 0.100 ----- -0.279 RESID 91 (L): -0.289 -0.087 -0.537 ----- ----- 0.099 RESID 92 (D): -6.559 0.143 -1.153 -1.792 ----- -1.054 RESID 93 (A): -2.321 -0.246 0.146 ----- ----- 0.149 RESID 94 (V): 0.600 ----- -0.546 0.163 ----- 0.237 RESID 95 (R): 0.398 -0.079 -0.307 ----- ----- -0.320 RESID 96 (R): -1.548 ----- -0.467 ----- ----- 0.236 RESID 97 (A): -1.395 0.060 -0.202 0.241 ----- -0.424 RESID 98 (A): -2.380 ----- -1.634 0.813 ----- -0.060 RESID 99 (A): -1.926 -0.558 ----- 0.466 ----- 0.131 RESID 100 (I): -2.020 -0.236 -1.188 ----- ----- -0.164 RESID 101 (N): -1.188 -0.291 -0.404 1.215 ----- -0.076 RESID 102 (M): -5.610 -0.432 ----- 3.853 ----- -0.276 RESID 103 (V): -5.289 ----- 0.090 1.697 ----- -0.001 RESID 104 (F): 2.198 ----- 2.065 ----- ----- 0.350 RESID 105 (Q): 1.181 ----- 0.379 ----- ----- 0.629 RESID 106 (M): -2.332 -0.123 0.622 -0.777 ----- 1.210 RESID 107 (G): -5.624 ----- -0.034 1.466 ----- -0.327 RESID 108 (E): 0.524 ----- 1.008 ----- ----- -0.052 RESID 109 (T): 0.768 0.053 1.376 -0.542 ----- 0.306 RESID 110 (G): 6.614 ----- 0.045 ----- ----- 0.964 RESID 111 (V): -2.844 -0.040 1.350 0.701 ----- 0.301 RESID 112 (A): 2.028 0.188 0.778 0.146 ----- -0.106 RESID 113 (G): -0.880 ----- -0.348 0.401 ----- 0.554 RESID 114 (F): -0.032 -0.043 -0.550 -0.671 ----- -0.222 RESID 115 (T): -0.385 ----- 0.984 0.174 ----- 0.086 RESID 116 (N): 1.763 ----- ----- ----- ----- 0.576 RESID 117 (S): ----- ----- -0.146 ----- ----- ----- RESID 118 (L): -2.223 0.658 -0.109 ----- ----- -0.025 RESID 119 (R): -0.899 0.126 0.558 -0.747 ----- 0.176 RESID 120 (M): -2.313 -0.154 -0.562 1.327 ----- -0.550 RESID 121 (L): -1.530 -0.092 0.139 ----- ----- -0.791 RESID 122 (Q): 0.800 -0.083 -0.833 1.166 ----- 0.496 RESID 123 (Q): -1.988 -0.139 -0.630 -0.391 ----- -0.292 RESID 124 (K): 0.285 ----- -0.242 ----- ----- -0.091 RESID 125 (R): 0.877 0.057 0.833 -0.350 ----- -0.157 RESID 126 (W): -4.318 ----- 1.169 ----- ----- -0.555 RESID 127 (D): -1.254 0.005 0.328 -0.305 ----- -0.316 RESID 128 (E): 0.205 -0.074 1.719 0.457 ----- -0.056 RESID 129 (A): -0.094 0.097 -0.685 ----- ----- 0.047 RESID 130 (A): -1.712 ----- 0.156 0.505 ----- 0.189 RESID 131 (V): -1.010 0.154 0.072 -0.496 ----- -0.314 RESID 132 (N): 0.400 -0.161 0.360 1.071 ----- ----- RESID 133 (L): 0.099 ----- 0.925 ----- ----- 0.518 RESID 134 (A): 3.128 ----- -0.356 ----- ----- -0.159 RESID 135 (K): -2.354 0.065 0.044 -0.141 ----- -0.285 RESID 136 (S): 0.602 -0.101 -1.022 1.023 ----- -0.121 RESID 137 (R): 0.544 0.082 0.240 -1.207 ----- -0.414 RESID 138 (W): -1.943 -0.184 -1.732 2.159 ----- 0.210 RESID 139 (Y): -1.803 -0.874 -1.863 -1.571 ----- 0.101 RESID 140 (N): -4.630 ----- -0.791 ----- ----- ----- RESID 141 (Q): 0.325 ----- 0.173 ----- ----- 0.005 RESID 142 (T): 1.591 ----- ----- ----- ----- -0.547 RESID 143 (P): ----- 0.314 0.763 ----- ----- ----- RESID 144 (N): -0.158 ----- -0.004 -0.128 ----- -0.388 RESID 145 (R): 1.148 -0.195 -1.489 -2.109 ----- -0.140 RESID 146 (A): -2.578 -0.332 0.482 -0.086 ----- -0.018 RESID 147 (K): -2.642 ----- 1.079 0.767 ----- 0.094 RESID 148 (R): 0.505 -0.160 1.236 1.037 ----- -0.346 RESID 149 (V): 4.680 -0.378 0.236 1.692 ----- 1.122 RESID 150 (I): 0.096 -0.029 0.382 ----- ----- 0.411 RESID 151 (T): 1.130 ----- -0.146 -0.155 ----- -0.150 RESID 152 (T): 2.009 -0.079 0.019 0.762 ----- 0.208 RESID 153 (F): -0.781 ----- 0.420 ----- ----- 0.152 RESID 154 (R): -1.644 ----- -0.117 -0.156 ----- 0.301 RESID 155 (T): -3.767 -0.067 0.953 0.102 ----- 0.305 RESID 156 (G): -0.621 ----- -1.279 ----- ----- 0.476 RESID 157 (T): -2.182 0.268 1.007 -0.643 ----- 0.310 RESID 158 (W): -1.861 0.087 1.218 -0.333 ----- -0.093 RESID 159 (D): -2.620 -0.262 -0.667 1.043 ----- 0.128 RESID 160 (A): -1.222 -0.002 -0.629 -0.078 ----- 0.805 RESID 161 (Y): 0.315 ----- -2.352 ----- ----- 0.059 RESID 162 (K): -0.794 ----- -1.752 ----- ----- -0.400 RESID 163 (N): 0.701 -0.153 -1.652 0.537 ----- 0.224 DATA CS_STAT_INFO N RMS: 2.407 ppm Count: 157 Average Difference: 0.572 +/- 2.346 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 108 Average Difference: 0.020 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.944 ppm Count: 154 Average Difference: 0.089 +/- 0.942 ppm DATA CS_STAT_INFO CA RMS: 0.980 ppm Count: 93 Average Difference: -0.110 +/- 0.979 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 152 Average Difference: -0.010 +/- 0.417 ppm