For BMRB entry 18429: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.316 4.316 4.436 -0.119 RESID 2 (Q): C 177.028 177.028 175.798 1.230 RESID 2 (Q): CA 56.800 56.800 55.913 0.887 RESID 2 (Q): CB 28.884 28.884 29.669 -0.785 RESID 3 (E): N 123.654 123.654 118.790 4.864 RESID 3 (E): HA 4.077 4.077 4.406 -0.329 RESID 3 (E): C 177.945 177.945 175.782 2.163 RESID 3 (E): CA 59.110 59.110 55.933 3.177 RESID 3 (E): CB 29.343 29.343 28.740 0.603 RESID 3 (E): H 8.995 8.995 7.959 1.036 RESID 4 (E): N 119.237 119.237 118.723 0.514 RESID 4 (E): HA 4.069 4.069 3.893 0.176 RESID 4 (E): C 178.815 178.815 176.330 2.485 RESID 4 (E): CA 59.152 59.152 57.612 1.540 RESID 4 (E): CB 29.218 29.218 29.476 -0.258 RESID 4 (E): H 8.837 8.837 8.510 0.327 RESID 5 (R): N 120.052 120.052 119.989 0.063 RESID 5 (R): HA 3.951 3.951 3.911 0.040 RESID 5 (R): C 177.324 177.324 177.761 -0.437 RESID 5 (R): CA 59.241 59.241 59.331 -0.090 RESID 5 (R): CB 29.981 29.981 30.256 -0.275 RESID 5 (R): H 7.884 7.884 7.782 0.102 RESID 6 (K): N 119.327 119.327 118.167 1.160 RESID 6 (K): HA 3.980 3.980 3.891 0.089 RESID 6 (K): C 178.939 178.939 178.501 0.438 RESID 6 (K): CA 59.332 59.332 60.227 -0.895 RESID 6 (K): CB 32.154 32.154 31.878 0.276 RESID 6 (K): H 7.998 7.998 8.584 -0.586 RESID 7 (K): N 117.908 117.908 119.490 -1.582 RESID 7 (K): HA 4.096 4.096 4.117 -0.021 RESID 7 (K): C 179.332 179.332 178.965 0.367 RESID 7 (K): CA 58.767 58.767 58.584 0.183 RESID 7 (K): CB 32.297 32.297 31.709 0.588 RESID 7 (K): H 7.917 7.917 7.566 0.351 RESID 8 (L): N 120.724 120.724 120.572 0.152 RESID 8 (L): HA 4.049 4.049 4.101 -0.052 RESID 8 (L): C 178.490 178.490 178.693 -0.203 RESID 8 (L): CA 57.689 57.689 58.050 -0.361 RESID 8 (L): CB 41.605 41.605 41.836 -0.231 RESID 8 (L): H 7.686 7.686 7.919 -0.233 RESID 9 (L): N 118.886 118.886 116.269 2.617 RESID 9 (L): HA 3.938 3.938 4.160 -0.222 RESID 9 (L): C 178.981 178.981 178.924 0.057 RESID 9 (L): CA 57.958 57.958 58.029 -0.070 RESID 9 (L): CB 40.842 40.842 40.864 -0.022 RESID 9 (L): H 8.158 8.158 7.850 0.308 RESID 10 (E): N 119.000 119.000 121.646 -2.646 RESID 10 (E): HA 4.052 4.052 4.039 0.013 RESID 10 (E): C 179.601 179.601 178.740 0.861 RESID 10 (E): CA 59.278 59.278 59.279 -0.001 RESID 10 (E): CB 29.286 29.286 29.258 0.028 RESID 10 (E): H 8.069 8.069 8.327 -0.258 RESID 11 (K): N 119.446 119.446 120.119 -0.673 RESID 11 (K): HA 4.083 4.083 4.114 -0.031 RESID 11 (K): C 178.971 178.971 178.935 0.036 RESID 11 (K): CA 58.772 58.772 58.568 0.204 RESID 11 (K): CB 31.996 31.996 32.090 -0.094 RESID 11 (K): H 7.676 7.676 7.727 -0.051 RESID 12 (L): N 120.017 120.017 120.484 -0.467 RESID 12 (L): HA 3.884 3.884 4.012 -0.128 RESID 12 (L): C 177.977 177.977 178.544 -0.567 RESID 12 (L): CA 57.725 57.725 58.395 -0.670 RESID 12 (L): CB 41.577 41.577 41.383 0.195 RESID 12 (L): H 8.378 8.378 7.702 0.676 RESID 13 (E): N 117.914 117.914 118.048 -0.134 RESID 13 (E): HA 3.696 3.696 3.832 -0.136 RESID 13 (E): C 177.934 177.934 179.085 -1.151 RESID 13 (E): CA 60.116 60.116 59.441 0.675 RESID 13 (E): CB 29.398 29.398 29.162 0.236 RESID 13 (E): H 8.458 8.458 8.370 0.088 RESID 14 (K): N 117.629 117.629 119.595 -1.966 RESID 14 (K): HA 4.135 4.135 4.090 0.045 RESID 14 (K): C 179.227 179.227 178.747 0.480 RESID 14 (K): CA 58.866 58.866 58.586 0.280 RESID 14 (K): CB 32.127 32.127 32.020 0.106 RESID 14 (K): H 7.365 7.365 7.536 -0.171 RESID 15 (I): N 119.583 119.583 120.373 -0.790 RESID 15 (I): HA 3.777 3.777 3.801 -0.024 RESID 15 (I): C 178.009 178.009 178.402 -0.393 RESID 15 (I): CA 64.889 64.889 63.457 1.432 RESID 15 (I): CB 38.200 38.200 36.923 1.277 RESID 15 (I): H 7.726 7.726 7.763 -0.037 RESID 16 (L): N 118.601 118.601 119.874 -1.273 RESID 16 (L): HA 3.853 3.853 3.855 -0.002 RESID 16 (L): C 179.729 179.729 179.100 0.629 RESID 16 (L): CA 57.842 57.842 58.229 -0.387 RESID 16 (L): CB 40.637 40.637 40.578 0.059 RESID 16 (L): H 8.372 8.372 8.065 0.307 RESID 17 (D): N 120.008 120.008 119.174 0.834 RESID 17 (D): HA 4.336 4.336 4.346 -0.010 RESID 17 (D): C 178.148 178.148 178.479 -0.331 RESID 17 (D): CA 57.289 57.289 57.309 -0.020 RESID 17 (D): CB 40.268 40.268 40.925 -0.656 RESID 17 (D): H 8.192 8.192 8.171 0.021 RESID 18 (E): N 119.362 119.362 118.205 1.157 RESID 18 (E): HA 4.151 4.151 4.254 -0.103 RESID 18 (E): C 179.653 179.653 179.147 0.506 RESID 18 (E): CA 59.255 59.255 58.538 0.717 RESID 18 (E): CB 29.200 29.200 29.479 -0.279 RESID 18 (E): H 7.860 7.860 7.705 0.155 RESID 19 (V): N 118.483 118.483 119.086 -0.603 RESID 19 (V): HA 3.826 3.826 3.946 -0.120 RESID 19 (V): C 177.496 177.496 177.530 -0.034 RESID 19 (V): CA 64.897 64.897 65.946 -1.049 RESID 19 (V): CB 31.809 31.809 31.892 -0.083 RESID 19 (V): H 8.416 8.416 8.168 0.248 RESID 20 (T): N 112.904 112.904 111.311 1.593 RESID 20 (T): HA 3.856 3.856 4.092 -0.236 RESID 20 (T): C 175.894 175.894 176.079 -0.185 RESID 20 (T): CA 65.696 65.696 65.249 0.447 RESID 20 (T): CB 68.587 68.587 68.993 -0.406 RESID 20 (T): H 7.985 7.985 7.772 0.213 RESID 21 (D): N 120.510 120.510 121.338 -0.828 RESID 21 (D): HA 4.443 4.443 4.545 -0.102 RESID 21 (D): C 177.358 177.358 178.049 -0.691 RESID 21 (D): CA 56.368 56.368 56.329 0.039 RESID 21 (D): CB 40.873 40.873 41.099 -0.226 RESID 21 (D): H 7.935 7.935 7.765 0.170 RESID 22 (G): N 106.730 106.730 107.318 -0.588 RESID 22 (G): C 174.004 174.004 173.636 0.368 RESID 22 (G): CA 44.827 44.827 44.313 0.513 RESID 22 (G): H 7.939 7.939 7.756 0.183 RESID 23 (A): N 124.286 124.286 123.768 0.518 RESID 23 (A): HA 4.508 4.508 4.454 0.054 RESID 23 (A): C 174.921 174.921 176.152 -1.231 RESID 23 (A): CA 50.351 50.351 50.252 0.099 RESID 23 (A): CB 17.504 17.504 18.557 -1.053 RESID 23 (A): H 7.531 7.531 7.190 0.341 RESID 24 (P): HA 4.563 4.563 4.462 0.101 RESID 24 (P): C 177.571 177.571 176.415 1.156 RESID 24 (P): CA 62.490 62.490 62.837 -0.347 RESID 24 (P): CB 32.098 32.098 29.992 2.106 RESID 25 (D): N 122.828 122.828 122.940 -0.112 RESID 25 (D): HA 4.255 4.255 4.103 0.152 RESID 25 (D): C 178.298 178.298 177.359 0.939 RESID 25 (D): CA 58.063 58.063 57.247 0.816 RESID 25 (D): CB 40.517 40.517 40.163 0.353 RESID 25 (D): H 8.779 8.779 8.516 0.263 RESID 26 (E): N 117.055 117.055 121.085 -4.030 RESID 26 (E): HA 4.135 4.135 4.113 0.022 RESID 26 (E): C 177.454 177.454 178.483 -1.029 RESID 26 (E): CA 59.224 59.224 58.172 1.052 RESID 26 (E): CB 28.554 28.554 29.499 -0.945 RESID 26 (E): H 9.324 9.324 8.265 1.059 RESID 27 (A): N 120.789 120.789 122.340 -1.551 RESID 27 (A): HA 4.411 4.411 4.160 0.251 RESID 27 (A): C 178.065 178.065 178.737 -0.672 RESID 27 (A): CA 52.879 52.879 54.016 -1.137 RESID 27 (A): CB 19.896 19.896 18.436 1.460 RESID 27 (A): H 7.474 7.474 7.845 -0.371 RESID 28 (R): N 118.872 118.872 119.409 -0.537 RESID 28 (R): HA 3.675 3.675 3.995 -0.320 RESID 28 (R): C 177.550 177.550 177.929 -0.379 RESID 28 (R): CA 60.602 60.602 59.871 0.731 RESID 28 (R): CB 29.544 29.544 30.167 -0.623 RESID 28 (R): H 7.803 7.803 7.719 0.084 RESID 29 (E): N 117.512 117.512 117.161 0.351 RESID 29 (E): HA 4.042 4.042 4.249 -0.207 RESID 29 (E): C 179.122 179.122 178.954 0.168 RESID 29 (E): CA 59.607 59.607 58.791 0.816 RESID 29 (E): CB 29.241 29.241 29.165 0.076 RESID 29 (E): H 8.490 8.490 8.133 0.357 RESID 30 (R): N 119.240 119.240 120.147 -0.907 RESID 30 (R): HA 4.134 4.134 4.107 0.027 RESID 30 (R): C 179.248 179.248 178.507 0.741 RESID 30 (R): CA 58.829 58.829 58.542 0.287 RESID 30 (R): CB 29.865 29.865 29.581 0.284 RESID 30 (R): H 7.789 7.789 7.960 -0.171 RESID 31 (I): N 120.920 120.920 119.894 1.026 RESID 31 (I): HA 3.738 3.738 3.828 -0.090 RESID 31 (I): C 177.089 177.089 178.010 -0.921 RESID 31 (I): CA 63.818 63.818 65.286 -1.468 RESID 31 (I): CB 37.085 37.085 37.987 -0.902 RESID 31 (I): H 8.256 8.256 7.596 0.660 RESID 32 (E): N 120.281 120.281 119.881 0.400 RESID 32 (E): HA 3.936 3.936 3.941 -0.005 RESID 32 (E): C 179.429 179.429 179.198 0.231 RESID 32 (E): CA 59.559 59.559 59.754 -0.195 RESID 32 (E): CB 29.403 29.403 29.264 0.139 RESID 32 (E): H 8.697 8.697 8.410 0.287 RESID 33 (K): N 119.737 119.737 119.563 0.174 RESID 33 (K): HA 4.058 4.058 4.055 0.003 RESID 33 (K): C 178.159 178.159 178.999 -0.840 RESID 33 (K): CA 59.411 59.411 59.328 0.083 RESID 33 (K): CB 32.050 32.050 32.395 -0.345 RESID 33 (K): H 7.764 7.764 7.461 0.303 RESID 34 (L): N 120.133 120.133 120.504 -0.371 RESID 34 (L): HA 4.232 4.232 4.402 -0.170 RESID 34 (L): C 178.629 178.629 178.768 -0.139 RESID 34 (L): CA 57.507 57.507 57.464 0.043 RESID 34 (L): CB 41.797 41.797 41.916 -0.119 RESID 34 (L): H 7.790 7.790 7.645 0.145 RESID 35 (A): N 119.492 119.492 121.016 -1.524 RESID 35 (A): HA 3.768 3.768 3.751 0.017 RESID 35 (A): C 179.297 179.297 179.339 -0.042 RESID 35 (A): CA 55.023 55.023 55.205 -0.182 RESID 35 (A): CB 18.191 18.191 18.005 0.186 RESID 35 (A): H 8.634 8.634 8.475 0.159 RESID 36 (K): N 118.470 118.470 118.525 -0.055 RESID 36 (K): HA 3.931 3.931 3.924 0.007 RESID 36 (K): C 178.223 178.223 178.232 -0.009 RESID 36 (K): CA 59.195 59.195 59.601 -0.406 RESID 36 (K): CB 32.055 32.055 32.333 -0.278 RESID 36 (K): H 7.704 7.704 7.676 0.028 RESID 37 (D): N 120.075 120.075 119.860 0.215 RESID 37 (D): HA 4.403 4.403 4.578 -0.175 RESID 37 (D): C 179.334 179.334 178.863 0.471 RESID 37 (D): CA 57.181 57.181 57.244 -0.063 RESID 37 (D): CB 39.977 39.977 40.534 -0.557 RESID 37 (D): H 8.203 8.203 8.011 0.192 RESID 38 (V): N 118.202 118.202 119.812 -1.610 RESID 38 (V): HA 3.623 3.623 3.559 0.064 RESID 38 (V): C 177.017 177.017 177.690 -0.673 RESID 38 (V): CA 65.668 65.668 66.118 -0.450 RESID 38 (V): CB 31.237 31.237 30.916 0.321 RESID 38 (V): H 8.215 8.215 8.178 0.037 RESID 39 (K): N 119.236 119.236 119.308 -0.072 RESID 39 (K): HA 3.810 3.810 3.899 -0.089 RESID 39 (K): C 178.575 178.575 178.538 0.037 RESID 39 (K): CA 59.713 59.713 59.667 0.046 RESID 39 (K): CB 32.091 32.091 31.910 0.180 RESID 39 (K): H 7.780 7.780 7.390 0.390 RESID 40 (D): N 118.227 118.227 118.775 -0.548 RESID 40 (D): HA 4.452 4.452 4.379 0.073 RESID 40 (D): C 178.137 178.137 178.233 -0.096 RESID 40 (D): CA 56.423 56.423 57.287 -0.864 RESID 40 (D): CB 40.410 40.410 40.868 -0.458 RESID 40 (D): H 8.273 8.273 7.541 0.732 RESID 41 (E): N 119.896 119.896 119.916 -0.020 RESID 41 (E): HA 4.231 4.231 4.163 0.068 RESID 41 (E): C 177.849 177.849 179.229 -1.380 RESID 41 (E): CA 57.385 57.385 58.155 -0.770 RESID 41 (E): CB 29.731 29.731 29.059 0.672 RESID 41 (E): H 7.875 7.875 7.971 -0.096 RESID 42 (L): N 119.906 119.906 118.457 1.449 RESID 42 (L): HA 4.124 4.124 3.998 0.126 RESID 42 (L): C 178.276 178.276 178.091 0.185 RESID 42 (L): CA 56.713 56.713 57.788 -1.075 RESID 42 (L): CB 42.148 42.148 41.322 0.826 RESID 42 (L): H 7.952 7.952 7.978 -0.026 RESID 43 (E): N 117.735 117.735 115.095 2.640 RESID 43 (E): HA 4.135 4.135 4.382 -0.247 RESID 43 (E): C 177.582 177.582 177.725 -0.143 RESID 43 (E): CA 58.804 58.804 56.664 2.140 RESID 43 (E): CB 29.571 29.571 31.219 -1.648 RESID 43 (E): H 8.020 8.020 7.747 0.273 RESID 44 (E): N 116.308 116.308 121.297 -4.989 RESID 44 (E): HA 4.416 4.416 4.200 0.216 RESID 44 (E): C 177.133 177.133 177.194 -0.061 RESID 44 (E): CA 56.448 56.448 58.122 -1.674 RESID 44 (E): CB 31.114 31.114 29.870 1.244 RESID 44 (E): H 8.128 8.128 8.263 -0.135 RESID 45 (G): N 109.450 109.450 105.729 3.721 RESID 45 (G): C 173.685 173.685 173.401 0.284 RESID 45 (G): CA 45.374 45.374 44.581 0.793 RESID 45 (G): H 8.156 8.156 7.751 0.405 RESID 46 (D): N 120.995 120.995 122.580 -1.585 RESID 46 (D): HA 4.688 4.688 4.783 -0.095 RESID 46 (D): C 176.375 176.375 175.764 0.611 RESID 46 (D): CA 53.625 53.625 54.164 -0.539 RESID 46 (D): CB 41.207 41.207 40.352 0.855 RESID 46 (D): H 8.467 8.467 8.072 0.395 RESID 47 (A): N 124.626 124.626 128.181 -3.555 RESID 47 (A): HA 4.123 4.123 3.953 0.170 RESID 47 (A): C 178.084 178.084 178.490 -0.406 RESID 47 (A): CA 53.941 53.941 55.636 -1.695 RESID 47 (A): CB 18.984 18.984 18.905 0.078 RESID 47 (A): H 8.483 8.483 8.029 0.454 RESID 48 (K): N 118.214 118.214 118.612 -0.398 RESID 48 (K): HA 3.801 3.801 3.988 -0.187 RESID 48 (K): C 177.582 177.582 178.240 -0.658 RESID 48 (K): CA 60.112 60.112 59.126 0.987 RESID 48 (K): CB 32.160 32.160 31.842 0.318 RESID 48 (K): H 8.349 8.349 8.359 -0.010 RESID 49 (N): N 116.387 116.387 116.898 -0.511 RESID 49 (N): HA 4.508 4.508 4.784 -0.276 RESID 49 (N): C 177.753 177.753 177.821 -0.068 RESID 49 (N): CA 55.981 55.981 55.958 0.023 RESID 49 (N): CB 38.365 38.365 38.294 0.071 RESID 49 (N): H 8.184 8.184 8.418 -0.234 RESID 50 (M): N 118.627 118.627 118.865 -0.238 RESID 50 (M): HA 4.335 4.335 4.281 0.054 RESID 50 (M): C 178.683 178.683 178.811 -0.128 RESID 50 (M): CA 57.203 57.203 57.701 -0.498 RESID 50 (M): CB 32.289 32.289 31.873 0.416 RESID 50 (M): H 8.189 8.189 7.767 0.422 RESID 51 (I): N 120.778 120.778 120.652 0.126 RESID 51 (I): HA 3.693 3.693 3.653 0.040 RESID 51 (I): C 177.667 177.667 177.973 -0.306 RESID 51 (I): CA 65.364 65.364 65.547 -0.183 RESID 51 (I): CB 37.284 37.284 37.301 -0.017 RESID 51 (I): H 8.475 8.475 8.135 0.340 RESID 52 (E): N 120.715 120.715 120.164 0.551 RESID 52 (E): HA 3.839 3.839 3.918 -0.079 RESID 52 (E): C 178.201 178.201 179.158 -0.957 RESID 52 (E): CA 60.127 60.127 59.684 0.443 RESID 52 (E): CB 29.246 29.246 29.314 -0.068 RESID 52 (E): H 8.372 8.372 7.748 0.624 RESID 53 (K): N 118.426 118.426 119.118 -0.692 RESID 53 (K): HA 4.130 4.130 4.096 0.034 RESID 53 (K): C 179.163 179.163 179.135 0.028 RESID 53 (K): CA 59.087 59.087 58.919 0.169 RESID 53 (K): CB 32.150 32.150 32.190 -0.040 RESID 53 (K): H 7.766 7.766 8.085 -0.319 RESID 54 (F): N 120.522 120.522 120.228 0.294 RESID 54 (F): HA 4.102 4.102 4.259 -0.157 RESID 54 (F): C 176.920 176.920 177.116 -0.196 RESID 54 (F): CA 61.537 61.537 61.119 0.418 RESID 54 (F): CB 39.412 39.412 39.452 -0.040 RESID 54 (F): H 7.990 7.990 8.399 -0.409 RESID 55 (R): N 120.870 120.870 120.522 0.348 RESID 55 (R): HA 3.826 3.826 3.969 -0.143 RESID 55 (R): C 178.383 178.383 178.187 0.196 RESID 55 (R): CA 59.960 59.960 59.553 0.407 RESID 55 (R): CB 32.115 32.115 29.674 2.441 RESID 55 (R): H 8.774 8.774 8.020 0.754 RESID 56 (D): N 119.776 119.776 118.313 1.463 RESID 56 (D): HA 4.327 4.327 4.656 -0.329 RESID 56 (D): C 179.398 179.398 178.399 0.999 RESID 56 (D): CA 57.556 57.556 57.695 -0.139 RESID 56 (D): CB 39.817 39.817 40.803 -0.986 RESID 56 (D): H 8.491 8.491 8.225 0.266 RESID 57 (E): N 120.418 120.418 121.402 -0.984 RESID 57 (E): HA 4.053 4.053 4.093 -0.040 RESID 57 (E): C 179.708 179.708 178.504 1.204 RESID 57 (E): CA 58.894 58.894 58.707 0.187 RESID 57 (E): CB 29.376 29.376 29.171 0.205 RESID 57 (E): H 7.894 7.894 8.028 -0.134 RESID 58 (M): N 119.674 119.674 118.220 1.454 RESID 58 (M): HA 4.090 4.090 3.929 0.161 RESID 58 (M): C 178.137 178.137 178.315 -0.178 RESID 58 (M): CA 58.568 58.568 59.714 -1.146 RESID 58 (M): CB 31.846 31.846 32.430 -0.584 RESID 58 (M): H 8.352 8.352 8.022 0.330 RESID 59 (E): N 119.770 119.770 118.424 1.346 RESID 59 (E): HA 3.950 3.950 4.048 -0.098 RESID 59 (E): C 178.939 178.939 178.517 0.422 RESID 59 (E): CA 59.744 59.744 59.334 0.410 RESID 59 (E): CB 29.177 29.177 29.394 -0.217 RESID 59 (E): H 8.717 8.717 7.857 0.860 RESID 60 (Q): N 117.895 117.895 120.086 -2.191 RESID 60 (Q): HA 3.971 3.971 4.091 -0.120 RESID 60 (Q): C 178.052 178.052 178.518 -0.466 RESID 60 (Q): CA 58.254 58.254 59.089 -0.835 RESID 60 (Q): CB 28.118 28.118 28.675 -0.557 RESID 60 (Q): H 7.613 7.613 7.617 -0.004 RESID 61 (M): N 118.464 118.464 117.016 1.448 RESID 61 (M): HA 4.080 4.080 4.212 -0.132 RESID 61 (M): C 178.545 178.545 178.363 0.182 RESID 61 (M): CA 58.972 58.972 58.858 0.114 RESID 61 (M): CB 32.309 32.309 32.856 -0.547 RESID 61 (M): H 7.943 7.943 7.771 0.172 RESID 62 (Y): N 119.118 119.118 121.030 -1.912 RESID 62 (Y): HA 4.160 4.160 4.316 -0.156 RESID 62 (Y): C 176.118 176.118 176.705 -0.587 RESID 62 (Y): CA 60.251 60.251 60.518 -0.267 RESID 62 (Y): CB 38.389 38.389 38.449 -0.060 RESID 62 (Y): H 8.313 8.313 8.030 0.283 RESID 63 (K): N 117.899 117.899 117.721 0.178 RESID 63 (K): HA 3.796 3.796 3.680 0.116 RESID 63 (K): C 178.470 178.470 178.031 0.439 RESID 63 (K): CA 58.802 58.802 58.822 -0.020 RESID 63 (K): CB 32.018 32.018 32.332 -0.314 RESID 63 (K): H 7.806 7.806 7.899 -0.093 RESID 64 (D): N 116.931 116.931 118.398 -1.467 RESID 64 (D): HA 4.485 4.485 4.826 -0.341 RESID 64 (D): C 176.460 176.460 176.033 0.427 RESID 64 (D): CA 55.640 55.640 56.073 -0.433 RESID 64 (D): CB 41.196 41.196 42.071 -0.875 RESID 64 (D): H 7.771 7.771 7.626 0.145 RESID 65 (A): N 121.417 121.417 120.777 0.640 RESID 65 (A): HA 4.592 4.592 4.683 -0.091 RESID 65 (A): C 180.460 180.460 174.456 6.004 RESID 65 (A): CA 50.223 50.223 50.542 -0.319 RESID 65 (A): CB 18.275 18.275 19.870 -1.595 RESID 65 (A): H 7.536 7.536 7.669 -0.133 RESID 66 (P): HA 3.972 3.972 4.893 -0.921 RESID 66 (P): CA 64.059 64.059 62.196 1.863 RESID 66 (P): CB 31.377 31.377 31.612 -0.235 RESID 67 (N): HA 4.450 4.450 4.539 -0.089 RESID 67 (N): CA 56.342 56.342 53.832 2.510 RESID 67 (N): CB 40.583 40.583 38.513 2.070 RESID 68 (A): HA 4.287 4.287 4.334 -0.047 RESID 68 (A): C 180.039 180.039 178.523 1.516 RESID 68 (A): CA 54.958 54.958 52.386 2.572 RESID 68 (A): CB 18.837 18.837 18.776 0.061 RESID 69 (V): N 119.699 119.699 118.843 0.856 RESID 69 (V): HA 3.809 3.809 3.758 0.051 RESID 69 (V): C 178.578 178.578 177.190 1.388 RESID 69 (V): CA 65.910 65.910 65.284 0.626 RESID 69 (V): CB 31.321 31.321 31.181 0.140 RESID 69 (V): H 7.968 7.968 7.929 0.039 RESID 70 (M): N 119.158 119.158 120.376 -1.218 RESID 70 (M): HA 4.411 4.411 4.012 0.399 RESID 70 (M): C 177.858 177.858 177.687 0.171 RESID 70 (M): CA 56.540 56.540 58.826 -2.286 RESID 70 (M): CB 31.927 31.927 32.039 -0.113 RESID 70 (M): H 8.195 8.195 8.444 -0.249 RESID 71 (E): N 119.109 119.109 117.450 1.659 RESID 71 (E): HA 3.522 3.522 3.318 0.204 RESID 71 (E): C 178.949 178.949 178.912 0.037 RESID 71 (E): CA 59.801 59.801 59.632 0.169 RESID 71 (E): CB 29.687 29.687 28.994 0.694 RESID 71 (E): H 8.122 8.122 8.355 -0.233 RESID 72 (Q): N 118.471 118.471 118.597 -0.126 RESID 72 (Q): HA 4.122 4.122 4.020 0.102 RESID 72 (Q): C 178.597 178.597 178.901 -0.304 RESID 72 (Q): CA 58.515 58.515 58.613 -0.098 RESID 72 (Q): CB 28.111 28.111 28.675 -0.564 RESID 72 (Q): H 7.662 7.662 7.584 0.078 RESID 73 (L): N 120.880 120.880 120.282 0.598 RESID 73 (L): HA 4.044 4.044 4.036 0.008 RESID 73 (L): C 178.992 178.992 178.801 0.191 RESID 73 (L): CA 58.047 58.047 57.642 0.405 RESID 73 (L): CB 41.377 41.377 41.462 -0.085 RESID 73 (L): H 8.170 8.170 8.330 -0.160 RESID 74 (L): N 119.628 119.628 120.006 -0.378 RESID 74 (L): HA 3.952 3.952 3.925 0.027 RESID 74 (L): C 179.088 179.088 179.277 -0.189 RESID 74 (L): CA 57.774 57.774 57.935 -0.161 RESID 74 (L): CB 41.067 41.067 40.452 0.615 RESID 74 (L): H 8.396 8.396 7.508 0.888 RESID 75 (E): N 119.588 119.588 118.986 0.602 RESID 75 (E): HA 4.045 4.045 3.897 0.148 RESID 75 (E): C 179.772 179.772 178.951 0.821 RESID 75 (E): CA 59.261 59.261 59.602 -0.341 RESID 75 (E): CB 28.867 28.867 29.669 -0.802 RESID 75 (E): H 7.622 7.622 7.668 -0.046 RESID 76 (E): N 118.750 118.750 119.212 -0.462 RESID 76 (E): HA 4.089 4.089 4.091 -0.002 RESID 76 (E): C 180.103 180.103 179.382 0.721 RESID 76 (E): CA 59.109 59.109 59.028 0.081 RESID 76 (E): CB 29.365 29.365 29.384 -0.019 RESID 76 (E): H 8.127 8.127 7.786 0.341 RESID 77 (I): N 121.044 121.044 118.725 2.319 RESID 77 (I): HA 3.824 3.824 3.670 0.154 RESID 77 (I): C 177.219 177.219 178.099 -0.880 RESID 77 (I): CA 64.546 64.546 65.222 -0.676 RESID 77 (I): CB 37.147 37.147 37.581 -0.434 RESID 77 (I): H 8.715 8.715 7.985 0.730 RESID 78 (E): N 121.847 121.847 120.402 1.445 RESID 78 (E): HA 4.042 4.042 3.965 0.077 RESID 78 (E): C 179.644 179.644 178.627 1.017 RESID 78 (E): CA 59.486 59.486 59.523 -0.037 RESID 78 (E): CB 28.986 28.986 29.099 -0.113 RESID 78 (E): H 8.161 8.161 7.799 0.362 RESID 79 (K): N 118.842 118.842 119.168 -0.326 RESID 79 (K): HA 3.962 3.962 4.020 -0.058 RESID 79 (K): C 179.729 179.729 179.471 0.258 RESID 79 (K): CA 59.741 59.741 59.472 0.269 RESID 79 (K): CB 32.430 32.430 32.374 0.056 RESID 79 (K): H 7.756 7.756 7.667 0.089 RESID 80 (L): N 120.440 120.440 118.619 1.821 RESID 80 (L): HA 4.053 4.053 4.119 -0.066 RESID 80 (L): C 178.939 178.939 178.998 -0.059 RESID 80 (L): CA 57.955 57.955 57.184 0.771 RESID 80 (L): CB 41.676 41.676 41.838 -0.162 RESID 80 (L): H 7.805 7.805 7.556 0.249 RESID 81 (L): N 119.519 119.519 120.585 -1.066 RESID 81 (L): HA 3.955 3.955 4.039 -0.084 RESID 81 (L): C 179.366 179.366 178.358 1.008 RESID 81 (L): CA 57.776 57.776 57.744 0.032 RESID 81 (L): CB 41.617 41.617 41.455 0.162 RESID 81 (L): H 8.423 8.423 8.203 0.220 RESID 82 (K): N 119.070 119.070 118.554 0.516 RESID 82 (K): HA 4.131 4.131 3.975 0.156 RESID 82 (K): C 179.237 179.237 178.726 0.511 RESID 82 (K): CA 58.872 58.872 58.887 -0.015 RESID 82 (K): CB 32.212 32.212 32.028 0.184 RESID 82 (K): H 7.804 7.804 7.713 0.091 RESID 83 (K): N 119.647 119.647 116.307 3.340 RESID 83 (K): HA 4.241 4.241 4.148 0.093 RESID 83 (K): C 178.234 178.234 177.882 0.352 RESID 83 (K): CA 57.328 57.328 58.194 -0.866 RESID 83 (K): CB 32.189 32.189 32.666 -0.477 RESID 83 (K): H 7.737 7.737 7.470 0.267 RESID 84 (A): N 122.121 122.121 119.727 2.394 RESID 84 (A): HA 4.070 4.070 4.344 -0.274 RESID 84 (A): C 179.003 179.003 179.055 -0.052 RESID 84 (A): CA 53.922 53.922 52.954 0.968 RESID 84 (A): CB 18.175 18.175 19.111 -0.936 RESID 84 (A): H 8.259 8.259 7.715 0.544 RESID 85 (G): N 105.518 105.518 108.084 -2.566 RESID 85 (G): C 174.759 174.759 173.943 0.816 RESID 85 (G): CA 45.737 45.737 44.291 1.446 RESID 85 (G): H 8.191 8.191 7.723 0.468 RESID 86 (S): N 114.680 114.680 119.026 -4.346 RESID 86 (S): HA 4.512 4.512 4.324 0.188 RESID 86 (S): C 174.452 174.452 174.725 -0.273 RESID 86 (S): CA 58.641 58.641 58.895 -0.254 RESID 86 (S): CB 63.751 63.751 62.676 1.075 RESID 86 (S): H 7.884 7.884 8.077 -0.193 RESID 87 (L): N 122.300 122.300 122.875 -0.575 RESID 87 (L): HA 4.332 4.332 4.000 0.332 RESID 87 (L): C 176.845 176.845 175.468 1.377 RESID 87 (L): CA 54.992 54.992 55.918 -0.926 RESID 87 (L): CB 41.924 41.924 40.023 1.901 RESID 87 (L): H 7.806 7.806 8.635 -0.829 RESID 88 (V): N 120.869 120.869 120.671 0.198 RESID 88 (V): HA 4.387 4.387 4.408 -0.021 RESID 88 (V): C 174.367 174.367 174.748 -0.381 RESID 88 (V): CA 59.756 59.756 59.934 -0.179 RESID 88 (V): CB 32.378 32.378 32.565 -0.187 RESID 88 (V): H 7.849 7.849 7.349 0.500 RESID 89 (P): HA 4.412 4.412 4.546 -0.134 RESID 89 (P): C 176.898 176.898 176.117 0.781 RESID 89 (P): CA 62.929 62.929 62.890 0.039 RESID 89 (P): CB 31.926 31.926 30.721 1.205 RESID 90 (R): N 121.893 121.893 123.386 -1.493 RESID 90 (R): HA 4.291 4.291 4.549 -0.258 RESID 90 (R): C 177.081 177.081 175.553 1.528 RESID 90 (R): CA 56.325 56.325 56.204 0.121 RESID 90 (R): CB 30.554 30.554 33.288 -2.734 RESID 90 (R): H 8.528 8.528 7.785 0.743 RESID 91 (G): N 109.932 109.932 111.334 -1.402 RESID 91 (G): C 174.324 174.324 175.272 -0.948 RESID 91 (G): CA 45.293 45.293 44.743 0.550 RESID 91 (G): H 8.551 8.551 8.650 -0.099 RESID 92 (S): N 115.612 115.612 117.121 -1.509 RESID 92 (S): HA 4.407 4.407 4.374 0.033 RESID 92 (S): C 174.463 174.463 173.920 0.543 RESID 92 (S): CA 58.310 58.310 58.939 -0.629 RESID 92 (S): CB 63.616 63.616 63.511 0.105 RESID 92 (S): H 8.183 8.183 8.557 -0.374 RESID 93 (Y): N 122.140 122.140 117.016 5.124 RESID 93 (Y): HA 4.506 4.506 4.335 0.171 RESID 93 (Y): C 175.659 175.659 175.216 0.443 RESID 93 (Y): CA 58.105 58.105 58.146 -0.041 RESID 93 (Y): CB 38.291 38.291 37.561 0.730 RESID 93 (Y): H 8.206 8.206 7.480 0.726 RESID 94 (L): N 123.025 123.025 125.800 -2.775 RESID 94 (L): HA 4.199 4.199 4.169 0.030 RESID 94 (L): C 177.037 177.037 176.678 0.359 RESID 94 (L): CA 54.945 54.945 54.528 0.417 RESID 94 (L): CB 42.166 42.166 41.180 0.986 RESID 94 (L): H 8.007 8.007 8.603 -0.596 RESID 95 (E): N 120.848 120.848 123.799 -2.951 RESID 95 (E): HA 4.116 4.116 3.988 0.128 RESID 95 (E): C 176.268 176.268 175.599 0.669 RESID 95 (E): CA 56.713 56.713 56.526 0.187 RESID 95 (E): CB 30.046 30.046 29.270 0.776 RESID 95 (E): H 8.141 8.141 8.469 -0.328 RESID 96 (H): N 119.288 119.288 123.627 -4.339 RESID 96 (H): HA 4.570 4.570 4.862 -0.292 RESID 96 (H): C 174.100 174.100 174.137 -0.037 RESID 96 (H): CA 55.839 55.839 54.404 1.435 RESID 96 (H): CB 30.404 30.404 31.950 -1.546 RESID 96 (H): H 8.144 8.144 8.407 -0.263 RESID 97 (H): N 125.622 125.622 117.447 8.175 RESID 97 (H): C 179.480 179.480 174.442 5.038 RESID 97 (H): CA 57.447 57.447 56.589 0.858 RESID 97 (H): CB 30.754 30.754 31.648 -0.894 RESID 97 (H): H 8.017 8.017 8.475 -0.458 N HA C CA CB H RESID 3 (E): 4.864 -0.329 2.163 3.177 0.603 1.036 RESID 4 (E): 0.514 0.176 2.485 1.540 -0.258 0.327 RESID 5 (R): 0.063 0.040 -0.437 -0.090 -0.275 0.102 RESID 6 (K): 1.160 0.089 0.438 -0.895 0.276 -0.586 RESID 7 (K): -1.582 -0.021 0.367 0.183 0.588 0.351 RESID 8 (L): 0.152 -0.052 -0.203 -0.361 -0.231 -0.233 RESID 9 (L): 2.617 -0.222 0.057 -0.070 -0.022 0.308 RESID 10 (E): -2.646 0.013 0.861 -0.001 0.028 -0.258 RESID 11 (K): -0.673 -0.031 0.036 0.204 -0.094 -0.051 RESID 12 (L): -0.467 -0.128 -0.567 -0.670 0.195 0.676 RESID 13 (E): -0.134 -0.136 -1.151 0.675 0.236 0.088 RESID 14 (K): -1.966 0.045 0.480 0.280 0.106 -0.171 RESID 15 (I): -0.790 -0.024 -0.393 1.432 1.277 -0.037 RESID 16 (L): -1.273 -0.002 0.629 -0.387 0.059 0.307 RESID 17 (D): 0.834 -0.010 -0.331 -0.020 -0.656 0.021 RESID 18 (E): 1.157 -0.103 0.506 0.717 -0.279 0.155 RESID 19 (V): -0.603 -0.120 -0.034 -1.049 -0.083 0.248 RESID 20 (T): 1.593 -0.236 -0.185 0.447 -0.406 0.213 RESID 21 (D): -0.828 -0.102 -0.691 0.039 -0.226 0.170 RESID 22 (G): -0.588 ----- 0.368 0.513 ----- 0.183 RESID 23 (A): 0.518 0.054 -1.231 0.099 -1.053 0.341 RESID 24 (P): ----- 0.101 1.156 -0.347 2.106 ----- RESID 25 (D): -0.112 0.152 0.939 0.816 0.353 0.263 RESID 26 (E): -4.030 0.022 -1.029 1.052 -0.945 1.059 RESID 27 (A): -1.551 0.251 -0.672 -1.137 1.460 -0.371 RESID 28 (R): -0.537 -0.320 -0.379 0.731 -0.623 0.084 RESID 29 (E): 0.351 -0.207 0.168 0.816 0.076 0.357 RESID 30 (R): -0.907 0.027 0.741 0.287 0.284 -0.171 RESID 31 (I): 1.026 -0.090 -0.921 -1.468 -0.902 0.660 RESID 32 (E): 0.400 -0.005 0.231 -0.195 0.139 0.287 RESID 33 (K): 0.174 0.003 -0.840 0.083 -0.345 0.303 RESID 34 (L): -0.371 -0.170 -0.139 0.043 -0.119 0.145 RESID 35 (A): -1.524 0.017 -0.042 -0.182 0.186 0.159 RESID 36 (K): -0.055 0.007 -0.009 -0.406 -0.278 0.028 RESID 37 (D): 0.215 -0.175 0.471 -0.063 -0.557 0.192 RESID 38 (V): -1.610 0.064 -0.673 -0.450 0.321 0.037 RESID 39 (K): -0.072 -0.089 0.037 0.046 0.180 0.390 RESID 40 (D): -0.548 0.073 -0.096 -0.864 -0.458 0.732 RESID 41 (E): -0.020 0.068 -1.380 -0.770 0.672 -0.096 RESID 42 (L): 1.449 0.126 0.185 -1.075 0.826 -0.026 RESID 43 (E): 2.640 -0.247 -0.143 2.140 -1.648 0.273 RESID 44 (E): -4.989 0.216 -0.061 -1.674 1.244 -0.135 RESID 45 (G): 3.721 ----- 0.284 0.793 ----- 0.405 RESID 46 (D): -1.585 -0.095 0.611 -0.539 0.855 0.395 RESID 47 (A): -3.555 0.170 -0.406 -1.695 0.078 0.454 RESID 48 (K): -0.398 -0.187 -0.658 0.987 0.318 -0.010 RESID 49 (N): -0.511 -0.276 -0.068 0.023 0.071 -0.234 RESID 50 (M): -0.238 0.054 -0.128 -0.498 0.416 0.422 RESID 51 (I): 0.126 0.040 -0.306 -0.183 -0.017 0.340 RESID 52 (E): 0.551 -0.079 -0.957 0.443 -0.068 0.624 RESID 53 (K): -0.692 0.034 0.028 0.169 -0.040 -0.319 RESID 54 (F): 0.294 -0.157 -0.196 0.418 -0.040 -0.409 RESID 55 (R): 0.348 -0.143 0.196 0.407 2.441 0.754 RESID 56 (D): 1.463 -0.329 0.999 -0.139 -0.986 0.266 RESID 57 (E): -0.984 -0.040 1.204 0.187 0.205 -0.134 RESID 58 (M): 1.454 0.161 -0.178 -1.146 -0.584 0.330 RESID 59 (E): 1.346 -0.098 0.422 0.410 -0.217 0.860 RESID 60 (Q): -2.191 -0.120 -0.466 -0.835 -0.557 -0.004 RESID 61 (M): 1.448 -0.132 0.182 0.114 -0.547 0.172 RESID 62 (Y): -1.912 -0.156 -0.587 -0.267 -0.060 0.283 RESID 63 (K): 0.178 0.116 0.439 -0.020 -0.314 -0.093 RESID 64 (D): -1.467 -0.341 0.427 -0.433 -0.875 0.145 RESID 65 (A): 0.640 -0.091 6.004 -0.319 -1.595 -0.133 RESID 66 (P): ----- -0.921 ----- 1.863 -0.235 ----- RESID 67 (N): ----- -0.089 ----- 2.510 2.070 ----- RESID 68 (A): ----- -0.047 1.516 2.572 0.061 ----- RESID 69 (V): 0.856 0.051 1.388 0.626 0.140 0.039 RESID 70 (M): -1.218 0.399 0.171 -2.286 -0.113 -0.249 RESID 71 (E): 1.659 0.204 0.037 0.169 0.694 -0.233 RESID 72 (Q): -0.126 0.102 -0.304 -0.098 -0.564 0.078 RESID 73 (L): 0.598 0.008 0.191 0.405 -0.085 -0.160 RESID 74 (L): -0.378 0.027 -0.189 -0.161 0.615 0.888 RESID 75 (E): 0.602 0.148 0.821 -0.341 -0.802 -0.046 RESID 76 (E): -0.462 -0.002 0.721 0.081 -0.019 0.341 RESID 77 (I): 2.319 0.154 -0.880 -0.676 -0.434 0.730 RESID 78 (E): 1.445 0.077 1.017 -0.037 -0.113 0.362 RESID 79 (K): -0.326 -0.058 0.258 0.269 0.056 0.089 RESID 80 (L): 1.821 -0.066 -0.059 0.771 -0.162 0.249 RESID 81 (L): -1.066 -0.084 1.008 0.032 0.162 0.220 RESID 82 (K): 0.516 0.156 0.511 -0.015 0.184 0.091 RESID 83 (K): 3.340 0.093 0.352 -0.866 -0.477 0.267 RESID 84 (A): 2.394 -0.274 -0.052 0.968 -0.936 0.544 RESID 85 (G): -2.566 ----- 0.816 1.446 ----- 0.468 RESID 86 (S): -4.346 0.188 -0.273 -0.254 1.075 -0.193 RESID 87 (L): -0.575 0.332 1.377 -0.926 1.901 -0.829 RESID 88 (V): 0.198 -0.021 -0.381 -0.179 -0.187 0.500 RESID 89 (P): ----- -0.134 0.781 0.039 1.205 ----- RESID 90 (R): -1.493 -0.258 1.528 0.121 -2.734 0.743 RESID 91 (G): -1.402 ----- -0.948 0.550 ----- -0.099 RESID 92 (S): -1.509 0.033 0.543 -0.629 0.105 -0.374 RESID 93 (Y): 5.124 0.171 0.443 -0.041 0.730 0.726 RESID 94 (L): -2.775 0.030 0.359 0.417 0.986 -0.596 RESID 95 (E): -2.951 0.128 0.669 0.187 0.776 -0.328 RESID 96 (H): -4.339 -0.292 -0.037 1.435 -1.546 -0.263 RESID 97 (H): 8.175 ----- 5.038 0.858 -0.894 -0.458 DATA CS_STAT_INFO N RMS: 2.005 ppm Count: 90 Average Difference: 0.073 +/- 2.015 ppm DATA CS_STAT_INFO HA RMS: 0.185 ppm Count: 99 Average Difference: 0.039 +/- 0.182 ppm DATA CS_STAT_INFO C RMS: 1.087 ppm Count: 94 Average Difference: -0.268 +/- 1.060 ppm DATA CS_STAT_INFO CA RMS: 0.894 ppm Count: 96 Average Difference: -0.112 +/- 0.891 ppm DATA CS_STAT_INFO CB RMS: 0.804 ppm Count: 92 Average Difference: -0.010 +/- 0.808 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 90 Average Difference: -0.155 +/- 0.370 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.316 4.316 4.132 0.184 RESID 2 (Q): C 177.028 177.028 174.899 2.129 RESID 2 (Q): CA 56.800 56.800 56.952 -0.152 RESID 2 (Q): CB 28.884 28.884 29.348 -0.464 RESID 3 (E): N 123.654 123.654 125.861 -2.207 RESID 3 (E): HA 4.077 4.077 4.041 0.036 RESID 3 (E): C 177.945 177.945 176.400 1.545 RESID 3 (E): CA 59.110 59.110 58.120 0.990 RESID 3 (E): CB 29.343 29.343 29.275 0.068 RESID 3 (E): H 8.995 8.995 8.711 0.284 RESID 4 (E): N 119.237 119.237 122.612 -3.375 RESID 4 (E): HA 4.069 4.069 3.844 0.225 RESID 4 (E): C 178.815 178.815 177.078 1.737 RESID 4 (E): CA 59.152 59.152 57.857 1.295 RESID 4 (E): CB 29.218 29.218 29.563 -0.345 RESID 4 (E): H 8.837 8.837 8.802 0.035 RESID 5 (R): N 120.052 120.052 119.458 0.594 RESID 5 (R): HA 3.951 3.951 3.938 0.013 RESID 5 (R): C 177.324 177.324 177.758 -0.434 RESID 5 (R): CA 59.241 59.241 59.148 0.093 RESID 5 (R): CB 29.981 29.981 30.210 -0.230 RESID 5 (R): H 7.884 7.884 7.633 0.251 RESID 6 (K): N 119.327 119.327 118.419 0.908 RESID 6 (K): HA 3.980 3.980 4.078 -0.098 RESID 6 (K): C 178.939 178.939 178.767 0.172 RESID 6 (K): CA 59.332 59.332 59.007 0.326 RESID 6 (K): CB 32.154 32.154 31.706 0.448 RESID 6 (K): H 7.998 7.998 8.227 -0.229 RESID 7 (K): N 117.908 117.908 118.920 -1.012 RESID 7 (K): HA 4.096 4.096 4.288 -0.192 RESID 7 (K): C 179.332 179.332 179.094 0.238 RESID 7 (K): CA 58.767 58.767 57.867 0.900 RESID 7 (K): CB 32.297 32.297 31.956 0.341 RESID 7 (K): H 7.917 7.917 7.615 0.302 RESID 8 (L): N 120.724 120.724 121.072 -0.348 RESID 8 (L): HA 4.049 4.049 4.119 -0.070 RESID 8 (L): C 178.490 178.490 178.436 0.054 RESID 8 (L): CA 57.689 57.689 57.757 -0.068 RESID 8 (L): CB 41.605 41.605 41.727 -0.122 RESID 8 (L): H 7.686 7.686 8.217 -0.531 RESID 9 (L): N 118.886 118.886 116.853 2.033 RESID 9 (L): HA 3.938 3.938 4.098 -0.160 RESID 9 (L): C 178.981 178.981 178.455 0.526 RESID 9 (L): CA 57.958 57.958 58.227 -0.269 RESID 9 (L): CB 40.842 40.842 40.794 0.048 RESID 9 (L): H 8.158 8.158 8.092 0.066 RESID 10 (E): N 119.000 119.000 120.428 -1.428 RESID 10 (E): HA 4.052 4.052 3.866 0.186 RESID 10 (E): C 179.601 179.601 179.103 0.498 RESID 10 (E): CA 59.278 59.278 59.831 -0.553 RESID 10 (E): CB 29.286 29.286 29.320 -0.034 RESID 10 (E): H 8.069 8.069 7.909 0.160 RESID 11 (K): N 119.446 119.446 117.877 1.569 RESID 11 (K): HA 4.083 4.083 4.087 -0.004 RESID 11 (K): C 178.971 178.971 178.895 0.076 RESID 11 (K): CA 58.772 58.772 58.712 0.060 RESID 11 (K): CB 31.996 31.996 32.223 -0.227 RESID 11 (K): H 7.676 7.676 7.604 0.072 RESID 12 (L): N 120.017 120.017 122.001 -1.984 RESID 12 (L): HA 3.884 3.884 4.062 -0.178 RESID 12 (L): C 177.977 177.977 178.321 -0.344 RESID 12 (L): CA 57.725 57.725 57.571 0.154 RESID 12 (L): CB 41.577 41.577 41.757 -0.180 RESID 12 (L): H 8.378 8.378 7.522 0.856 RESID 13 (E): N 117.914 117.914 119.079 -1.165 RESID 13 (E): HA 3.696 3.696 3.857 -0.161 RESID 13 (E): C 177.934 177.934 178.989 -1.055 RESID 13 (E): CA 60.116 60.116 59.455 0.661 RESID 13 (E): CB 29.398 29.398 28.855 0.543 RESID 13 (E): H 8.458 8.458 8.327 0.131 RESID 14 (K): N 117.629 117.629 119.926 -2.297 RESID 14 (K): HA 4.135 4.135 4.060 0.075 RESID 14 (K): C 179.227 179.227 179.032 0.195 RESID 14 (K): CA 58.866 58.866 59.380 -0.514 RESID 14 (K): CB 32.127 32.127 32.353 -0.226 RESID 14 (K): H 7.365 7.365 7.356 0.009 RESID 15 (I): N 119.583 119.583 120.102 -0.519 RESID 15 (I): HA 3.777 3.777 3.953 -0.176 RESID 15 (I): C 178.009 178.009 178.642 -0.633 RESID 15 (I): CA 64.889 64.889 64.855 0.034 RESID 15 (I): CB 38.200 38.200 37.939 0.261 RESID 15 (I): H 7.726 7.726 7.392 0.334 RESID 16 (L): N 118.601 118.601 119.311 -0.710 RESID 16 (L): HA 3.853 3.853 3.969 -0.116 RESID 16 (L): C 179.729 179.729 178.907 0.822 RESID 16 (L): CA 57.842 57.842 58.019 -0.177 RESID 16 (L): CB 40.637 40.637 40.880 -0.243 RESID 16 (L): H 8.372 8.372 8.252 0.120 RESID 17 (D): N 120.008 120.008 119.911 0.097 RESID 17 (D): HA 4.336 4.336 4.455 -0.119 RESID 17 (D): C 178.148 178.148 178.710 -0.562 RESID 17 (D): CA 57.289 57.289 57.105 0.184 RESID 17 (D): CB 40.268 40.268 41.196 -0.928 RESID 17 (D): H 8.192 8.192 7.949 0.243 RESID 18 (E): N 119.362 119.362 119.628 -0.266 RESID 18 (E): HA 4.151 4.151 4.142 0.009 RESID 18 (E): C 179.653 179.653 179.074 0.579 RESID 18 (E): CA 59.255 59.255 58.794 0.461 RESID 18 (E): CB 29.200 29.200 29.884 -0.684 RESID 18 (E): H 7.860 7.860 7.870 -0.010 RESID 19 (V): N 118.483 118.483 120.311 -1.828 RESID 19 (V): HA 3.826 3.826 3.711 0.115 RESID 19 (V): C 177.496 177.496 177.748 -0.252 RESID 19 (V): CA 64.897 64.897 66.574 -1.677 RESID 19 (V): CB 31.809 31.809 31.940 -0.131 RESID 19 (V): H 8.416 8.416 8.304 0.112 RESID 20 (T): N 112.904 112.904 112.230 0.674 RESID 20 (T): HA 3.856 3.856 4.046 -0.190 RESID 20 (T): C 175.894 175.894 176.134 -0.240 RESID 20 (T): CA 65.696 65.696 65.807 -0.111 RESID 20 (T): CB 68.587 68.587 68.541 0.046 RESID 20 (T): H 7.985 7.985 7.861 0.124 RESID 21 (D): N 120.510 120.510 121.816 -1.306 RESID 21 (D): HA 4.443 4.443 4.477 -0.034 RESID 21 (D): C 177.358 177.358 177.764 -0.406 RESID 21 (D): CA 56.368 56.368 56.321 0.047 RESID 21 (D): CB 40.873 40.873 41.003 -0.130 RESID 21 (D): H 7.935 7.935 7.824 0.111 RESID 22 (G): N 106.730 106.730 106.641 0.089 RESID 22 (G): C 174.004 174.004 173.699 0.305 RESID 22 (G): CA 44.827 44.827 44.785 0.042 RESID 22 (G): H 7.939 7.939 7.874 0.065 RESID 23 (A): N 124.286 124.286 123.249 1.037 RESID 23 (A): HA 4.508 4.508 4.729 -0.221 RESID 23 (A): C 174.921 174.921 175.514 -0.593 RESID 23 (A): CA 50.351 50.351 49.758 0.593 RESID 23 (A): CB 17.504 17.504 19.180 -1.676 RESID 23 (A): H 7.531 7.531 7.244 0.287 RESID 24 (P): HA 4.563 4.563 4.481 0.082 RESID 24 (P): C 177.571 177.571 177.301 0.270 RESID 24 (P): CA 62.490 62.490 62.618 -0.128 RESID 24 (P): CB 32.098 32.098 33.029 -0.931 RESID 25 (D): N 122.828 122.828 120.990 1.838 RESID 25 (D): HA 4.255 4.255 4.191 0.064 RESID 25 (D): C 178.298 178.298 178.007 0.291 RESID 25 (D): CA 58.063 58.063 57.477 0.586 RESID 25 (D): CB 40.517 40.517 40.920 -0.403 RESID 25 (D): H 8.779 8.779 8.808 -0.029 RESID 26 (E): N 117.055 117.055 117.238 -0.183 RESID 26 (E): HA 4.135 4.135 4.111 0.024 RESID 26 (E): C 177.454 177.454 178.336 -0.882 RESID 26 (E): CA 59.224 59.224 58.535 0.689 RESID 26 (E): CB 28.554 28.554 29.163 -0.609 RESID 26 (E): H 9.324 9.324 8.618 0.706 RESID 27 (A): N 120.789 120.789 122.285 -1.496 RESID 27 (A): HA 4.411 4.411 4.308 0.103 RESID 27 (A): C 178.065 178.065 179.161 -1.096 RESID 27 (A): CA 52.879 52.879 53.456 -0.577 RESID 27 (A): CB 19.896 19.896 18.482 1.414 RESID 27 (A): H 7.474 7.474 7.738 -0.264 RESID 28 (R): N 118.872 118.872 119.059 -0.187 RESID 28 (R): HA 3.675 3.675 3.980 -0.305 RESID 28 (R): C 177.550 177.550 177.510 0.040 RESID 28 (R): CA 60.602 60.602 59.536 1.066 RESID 28 (R): CB 29.544 29.544 30.278 -0.734 RESID 28 (R): H 7.803 7.803 8.132 -0.329 RESID 29 (E): N 117.512 117.512 118.811 -1.299 RESID 29 (E): HA 4.042 4.042 4.018 0.024 RESID 29 (E): C 179.122 179.122 179.227 -0.105 RESID 29 (E): CA 59.607 59.607 59.353 0.254 RESID 29 (E): CB 29.241 29.241 28.876 0.365 RESID 29 (E): H 8.490 8.490 7.829 0.661 RESID 30 (R): N 119.240 119.240 119.565 -0.325 RESID 30 (R): HA 4.134 4.134 4.178 -0.044 RESID 30 (R): C 179.248 179.248 178.867 0.381 RESID 30 (R): CA 58.829 58.829 58.210 0.619 RESID 30 (R): CB 29.865 29.865 29.466 0.399 RESID 30 (R): H 7.789 7.789 7.726 0.063 RESID 31 (I): N 120.920 120.920 120.665 0.255 RESID 31 (I): HA 3.738 3.738 3.804 -0.066 RESID 31 (I): C 177.089 177.089 178.089 -1.000 RESID 31 (I): CA 63.818 63.818 65.617 -1.799 RESID 31 (I): CB 37.085 37.085 37.988 -0.903 RESID 31 (I): H 8.256 8.256 7.455 0.801 RESID 32 (E): N 120.281 120.281 118.911 1.370 RESID 32 (E): HA 3.936 3.936 3.932 0.004 RESID 32 (E): C 179.429 179.429 178.734 0.695 RESID 32 (E): CA 59.559 59.559 59.365 0.194 RESID 32 (E): CB 29.403 29.403 29.284 0.119 RESID 32 (E): H 8.697 8.697 8.479 0.218 RESID 33 (K): N 119.737 119.737 120.055 -0.318 RESID 33 (K): HA 4.058 4.058 4.146 -0.088 RESID 33 (K): C 178.159 178.159 178.868 -0.709 RESID 33 (K): CA 59.411 59.411 59.097 0.314 RESID 33 (K): CB 32.050 32.050 32.729 -0.679 RESID 33 (K): H 7.764 7.764 7.600 0.164 RESID 34 (L): N 120.133 120.133 120.999 -0.866 RESID 34 (L): HA 4.232 4.232 4.390 -0.158 RESID 34 (L): C 178.629 178.629 178.887 -0.258 RESID 34 (L): CA 57.507 57.507 57.611 -0.104 RESID 34 (L): CB 41.797 41.797 41.889 -0.092 RESID 34 (L): H 7.790 7.790 8.080 -0.290 RESID 35 (A): N 119.492 119.492 120.996 -1.504 RESID 35 (A): HA 3.768 3.768 3.708 0.060 RESID 35 (A): C 179.297 179.297 179.434 -0.137 RESID 35 (A): CA 55.023 55.023 55.453 -0.430 RESID 35 (A): CB 18.191 18.191 17.934 0.257 RESID 35 (A): H 8.634 8.634 8.329 0.305 RESID 36 (K): N 118.470 118.470 117.829 0.641 RESID 36 (K): HA 3.931 3.931 4.054 -0.123 RESID 36 (K): C 178.223 178.223 178.470 -0.247 RESID 36 (K): CA 59.195 59.195 59.247 -0.052 RESID 36 (K): CB 32.055 32.055 32.263 -0.208 RESID 36 (K): H 7.704 7.704 7.694 0.010 RESID 37 (D): N 120.075 120.075 120.121 -0.046 RESID 37 (D): HA 4.403 4.403 4.571 -0.168 RESID 37 (D): C 179.334 179.334 178.906 0.428 RESID 37 (D): CA 57.181 57.181 57.597 -0.416 RESID 37 (D): CB 39.977 39.977 40.781 -0.803 RESID 37 (D): H 8.203 8.203 7.880 0.323 RESID 38 (V): N 118.202 118.202 120.218 -2.016 RESID 38 (V): HA 3.623 3.623 3.579 0.044 RESID 38 (V): C 177.017 177.017 177.402 -0.385 RESID 38 (V): CA 65.668 65.668 66.205 -0.537 RESID 38 (V): CB 31.237 31.237 31.509 -0.272 RESID 38 (V): H 8.215 8.215 8.159 0.056 RESID 39 (K): N 119.236 119.236 119.696 -0.460 RESID 39 (K): HA 3.810 3.810 3.889 -0.079 RESID 39 (K): C 178.575 178.575 178.941 -0.366 RESID 39 (K): CA 59.713 59.713 59.998 -0.285 RESID 39 (K): CB 32.091 32.091 31.946 0.145 RESID 39 (K): H 7.780 7.780 7.368 0.412 RESID 40 (D): N 118.227 118.227 118.674 -0.447 RESID 40 (D): HA 4.452 4.452 4.379 0.073 RESID 40 (D): C 178.137 178.137 178.381 -0.244 RESID 40 (D): CA 56.423 56.423 57.918 -1.495 RESID 40 (D): CB 40.410 40.410 40.698 -0.288 RESID 40 (D): H 8.273 8.273 7.798 0.475 RESID 41 (E): N 119.896 119.896 119.523 0.373 RESID 41 (E): HA 4.231 4.231 4.131 0.100 RESID 41 (E): C 177.849 177.849 179.043 -1.194 RESID 41 (E): CA 57.385 57.385 58.579 -1.194 RESID 41 (E): CB 29.731 29.731 29.352 0.379 RESID 41 (E): H 7.875 7.875 7.537 0.338 RESID 42 (L): N 119.906 119.906 118.373 1.533 RESID 42 (L): HA 4.124 4.124 3.973 0.151 RESID 42 (L): C 178.276 178.276 179.481 -1.205 RESID 42 (L): CA 56.713 56.713 57.782 -1.069 RESID 42 (L): CB 42.148 42.148 41.631 0.517 RESID 42 (L): H 7.952 7.952 8.166 -0.214 RESID 43 (E): N 117.735 117.735 117.493 0.242 RESID 43 (E): HA 4.135 4.135 4.187 -0.052 RESID 43 (E): C 177.582 177.582 176.781 0.801 RESID 43 (E): CA 58.804 58.804 58.392 0.412 RESID 43 (E): CB 29.571 29.571 30.844 -1.273 RESID 43 (E): H 8.020 8.020 7.690 0.330 RESID 44 (E): N 116.308 116.308 119.745 -3.437 RESID 44 (E): HA 4.416 4.416 4.462 -0.046 RESID 44 (E): C 177.133 177.133 175.207 1.926 RESID 44 (E): CA 56.448 56.448 55.840 0.608 RESID 44 (E): CB 31.114 31.114 30.801 0.313 RESID 44 (E): H 8.128 8.128 7.928 0.200 RESID 45 (G): N 109.450 109.450 113.512 -4.062 RESID 45 (G): C 173.685 173.685 172.321 1.364 RESID 45 (G): CA 45.374 45.374 45.506 -0.132 RESID 45 (G): H 8.156 8.156 7.933 0.223 RESID 46 (D): N 120.995 120.995 119.992 1.003 RESID 46 (D): HA 4.688 4.688 4.785 -0.097 RESID 46 (D): C 176.375 176.375 175.213 1.162 RESID 46 (D): CA 53.625 53.625 53.446 0.179 RESID 46 (D): CB 41.207 41.207 42.874 -1.667 RESID 46 (D): H 8.467 8.467 8.340 0.127 RESID 47 (A): N 124.626 124.626 120.521 4.105 RESID 47 (A): HA 4.123 4.123 4.348 -0.225 RESID 47 (A): C 178.084 178.084 178.067 0.017 RESID 47 (A): CA 53.941 53.941 53.290 0.651 RESID 47 (A): CB 18.984 18.984 19.453 -0.469 RESID 47 (A): H 8.483 8.483 8.129 0.354 RESID 48 (K): N 118.214 118.214 121.422 -3.208 RESID 48 (K): HA 3.801 3.801 4.009 -0.208 RESID 48 (K): C 177.582 177.582 178.299 -0.717 RESID 48 (K): CA 60.112 60.112 59.647 0.465 RESID 48 (K): CB 32.160 32.160 32.088 0.072 RESID 48 (K): H 8.349 8.349 8.280 0.069 RESID 49 (N): N 116.387 116.387 117.987 -1.600 RESID 49 (N): HA 4.508 4.508 4.764 -0.256 RESID 49 (N): C 177.753 177.753 177.842 -0.089 RESID 49 (N): CA 55.981 55.981 55.920 0.061 RESID 49 (N): CB 38.365 38.365 38.417 -0.052 RESID 49 (N): H 8.184 8.184 8.311 -0.127 RESID 50 (M): N 118.627 118.627 119.011 -0.384 RESID 50 (M): HA 4.335 4.335 4.285 0.050 RESID 50 (M): C 178.683 178.683 178.896 -0.213 RESID 50 (M): CA 57.203 57.203 57.908 -0.705 RESID 50 (M): CB 32.289 32.289 31.937 0.352 RESID 50 (M): H 8.189 8.189 7.622 0.567 RESID 51 (I): N 120.778 120.778 120.139 0.639 RESID 51 (I): HA 3.693 3.693 3.746 -0.053 RESID 51 (I): C 177.667 177.667 178.073 -0.406 RESID 51 (I): CA 65.364 65.364 65.308 0.056 RESID 51 (I): CB 37.284 37.284 37.418 -0.134 RESID 51 (I): H 8.475 8.475 8.167 0.308 RESID 52 (E): N 120.715 120.715 121.066 -0.351 RESID 52 (E): HA 3.839 3.839 3.929 -0.090 RESID 52 (E): C 178.201 178.201 179.060 -0.859 RESID 52 (E): CA 60.127 60.127 59.761 0.366 RESID 52 (E): CB 29.246 29.246 29.445 -0.199 RESID 52 (E): H 8.372 8.372 8.437 -0.065 RESID 53 (K): N 118.426 118.426 118.093 0.333 RESID 53 (K): HA 4.130 4.130 4.217 -0.087 RESID 53 (K): C 179.163 179.163 179.027 0.136 RESID 53 (K): CA 59.087 59.087 57.553 1.534 RESID 53 (K): CB 32.150 32.150 32.132 0.018 RESID 53 (K): H 7.766 7.766 7.992 -0.226 RESID 54 (F): N 120.522 120.522 122.308 -1.786 RESID 54 (F): HA 4.102 4.102 4.220 -0.118 RESID 54 (F): C 176.920 176.920 176.872 0.048 RESID 54 (F): CA 61.537 61.537 61.296 0.241 RESID 54 (F): CB 39.412 39.412 39.384 0.028 RESID 54 (F): H 7.990 7.990 8.293 -0.303 RESID 55 (R): N 120.870 120.870 119.722 1.148 RESID 55 (R): HA 3.826 3.826 3.948 -0.122 RESID 55 (R): C 178.383 178.383 178.247 0.136 RESID 55 (R): CA 59.960 59.960 58.847 1.113 RESID 55 (R): CB 32.115 32.115 29.616 2.499 RESID 55 (R): H 8.774 8.774 8.103 0.671 RESID 56 (D): N 119.776 119.776 119.284 0.492 RESID 56 (D): HA 4.327 4.327 4.377 -0.050 RESID 56 (D): C 179.398 179.398 177.900 1.498 RESID 56 (D): CA 57.556 57.556 57.627 -0.071 RESID 56 (D): CB 39.817 39.817 40.798 -0.981 RESID 56 (D): H 8.491 8.491 8.127 0.364 RESID 57 (E): N 120.418 120.418 119.123 1.295 RESID 57 (E): HA 4.053 4.053 4.101 -0.048 RESID 57 (E): C 179.708 179.708 178.741 0.967 RESID 57 (E): CA 58.894 58.894 58.743 0.151 RESID 57 (E): CB 29.376 29.376 29.734 -0.358 RESID 57 (E): H 7.894 7.894 7.734 0.160 RESID 58 (M): N 119.674 119.674 118.377 1.297 RESID 58 (M): HA 4.090 4.090 3.950 0.140 RESID 58 (M): C 178.137 178.137 178.168 -0.031 RESID 58 (M): CA 58.568 58.568 59.314 -0.746 RESID 58 (M): CB 31.846 31.846 32.235 -0.389 RESID 58 (M): H 8.352 8.352 7.946 0.406 RESID 59 (E): N 119.770 119.770 119.931 -0.161 RESID 59 (E): HA 3.950 3.950 3.973 -0.023 RESID 59 (E): C 178.939 178.939 179.024 -0.085 RESID 59 (E): CA 59.744 59.744 59.899 -0.155 RESID 59 (E): CB 29.177 29.177 29.436 -0.259 RESID 59 (E): H 8.717 8.717 8.028 0.689 RESID 60 (Q): N 117.895 117.895 118.326 -0.431 RESID 60 (Q): HA 3.971 3.971 4.058 -0.087 RESID 60 (Q): C 178.052 178.052 178.631 -0.579 RESID 60 (Q): CA 58.254 58.254 58.428 -0.174 RESID 60 (Q): CB 28.118 28.118 28.645 -0.527 RESID 60 (Q): H 7.613 7.613 7.396 0.217 RESID 61 (M): N 118.464 118.464 118.112 0.352 RESID 61 (M): HA 4.080 4.080 4.136 -0.056 RESID 61 (M): C 178.545 178.545 178.506 0.039 RESID 61 (M): CA 58.972 58.972 58.986 -0.014 RESID 61 (M): CB 32.309 32.309 32.651 -0.342 RESID 61 (M): H 7.943 7.943 8.197 -0.254 RESID 62 (Y): N 119.118 119.118 119.964 -0.846 RESID 62 (Y): HA 4.160 4.160 4.255 -0.095 RESID 62 (Y): C 176.118 176.118 176.451 -0.333 RESID 62 (Y): CA 60.251 60.251 60.721 -0.470 RESID 62 (Y): CB 38.389 38.389 38.523 -0.134 RESID 62 (Y): H 8.313 8.313 8.043 0.270 RESID 63 (K): N 117.899 117.899 118.734 -0.835 RESID 63 (K): HA 3.796 3.796 3.904 -0.108 RESID 63 (K): C 178.470 178.470 177.220 1.250 RESID 63 (K): CA 58.802 58.802 57.688 1.114 RESID 63 (K): CB 32.018 32.018 32.569 -0.551 RESID 63 (K): H 7.806 7.806 7.572 0.234 RESID 64 (D): N 116.931 116.931 118.944 -2.013 RESID 64 (D): HA 4.485 4.485 4.500 -0.015 RESID 64 (D): C 176.460 176.460 176.174 0.286 RESID 64 (D): CA 55.640 55.640 56.525 -0.885 RESID 64 (D): CB 41.196 41.196 41.425 -0.230 RESID 64 (D): H 7.771 7.771 7.833 -0.062 RESID 65 (A): N 121.417 121.417 121.133 0.284 RESID 65 (A): HA 4.592 4.592 4.722 -0.130 RESID 65 (A): C 180.460 180.460 174.955 5.505 RESID 65 (A): CA 50.223 50.223 49.493 0.730 RESID 65 (A): CB 18.275 18.275 19.555 -1.280 RESID 65 (A): H 7.536 7.536 7.612 -0.076 RESID 66 (P): HA 3.972 3.972 4.599 -0.627 RESID 66 (P): CA 64.059 64.059 62.007 2.052 RESID 66 (P): CB 31.377 31.377 31.525 -0.148 RESID 67 (N): HA 4.450 4.450 4.695 -0.245 RESID 67 (N): CA 56.342 56.342 51.622 4.720 RESID 67 (N): CB 40.583 40.583 38.239 2.344 RESID 68 (A): HA 4.287 4.287 3.907 0.380 RESID 68 (A): C 180.039 180.039 177.722 2.317 RESID 68 (A): CA 54.958 54.958 54.168 0.790 RESID 68 (A): CB 18.837 18.837 17.341 1.496 RESID 69 (V): N 119.699 119.699 120.402 -0.703 RESID 69 (V): HA 3.809 3.809 3.673 0.136 RESID 69 (V): C 178.578 178.578 177.160 1.418 RESID 69 (V): CA 65.910 65.910 65.266 0.644 RESID 69 (V): CB 31.321 31.321 31.834 -0.513 RESID 69 (V): H 7.968 7.968 7.786 0.182 RESID 70 (M): N 119.158 119.158 119.082 0.076 RESID 70 (M): HA 4.411 4.411 4.054 0.357 RESID 70 (M): C 177.858 177.858 177.326 0.532 RESID 70 (M): CA 56.540 56.540 58.085 -1.545 RESID 70 (M): CB 31.927 31.927 32.133 -0.205 RESID 70 (M): H 8.195 8.195 8.303 -0.108 RESID 71 (E): N 119.109 119.109 118.280 0.829 RESID 71 (E): HA 3.522 3.522 3.464 0.058 RESID 71 (E): C 178.949 178.949 178.637 0.312 RESID 71 (E): CA 59.801 59.801 59.330 0.471 RESID 71 (E): CB 29.687 29.687 29.084 0.603 RESID 71 (E): H 8.122 8.122 7.883 0.239 RESID 72 (Q): N 118.471 118.471 118.412 0.059 RESID 72 (Q): HA 4.122 4.122 3.992 0.130 RESID 72 (Q): C 178.597 178.597 178.395 0.202 RESID 72 (Q): CA 58.515 58.515 58.580 -0.065 RESID 72 (Q): CB 28.111 28.111 28.519 -0.408 RESID 72 (Q): H 7.662 7.662 7.487 0.175 RESID 73 (L): N 120.880 120.880 120.702 0.178 RESID 73 (L): HA 4.044 4.044 4.132 -0.088 RESID 73 (L): C 178.992 178.992 178.964 0.028 RESID 73 (L): CA 58.047 58.047 57.338 0.709 RESID 73 (L): CB 41.377 41.377 40.714 0.663 RESID 73 (L): H 8.170 8.170 7.486 0.684 RESID 74 (L): N 119.628 119.628 119.425 0.203 RESID 74 (L): HA 3.952 3.952 3.869 0.083 RESID 74 (L): C 179.088 179.088 179.410 -0.322 RESID 74 (L): CA 57.774 57.774 57.983 -0.209 RESID 74 (L): CB 41.067 41.067 40.212 0.855 RESID 74 (L): H 8.396 8.396 7.616 0.780 RESID 75 (E): N 119.588 119.588 119.519 0.069 RESID 75 (E): HA 4.045 4.045 3.946 0.099 RESID 75 (E): C 179.772 179.772 178.856 0.916 RESID 75 (E): CA 59.261 59.261 59.469 -0.208 RESID 75 (E): CB 28.867 28.867 29.260 -0.393 RESID 75 (E): H 7.622 7.622 8.050 -0.428 RESID 76 (E): N 118.750 118.750 118.690 0.060 RESID 76 (E): HA 4.089 4.089 4.117 -0.028 RESID 76 (E): C 180.103 180.103 179.555 0.548 RESID 76 (E): CA 59.109 59.109 58.908 0.201 RESID 76 (E): CB 29.365 29.365 29.406 -0.041 RESID 76 (E): H 8.127 8.127 7.828 0.299 RESID 77 (I): N 121.044 121.044 120.332 0.712 RESID 77 (I): HA 3.824 3.824 3.726 0.098 RESID 77 (I): C 177.219 177.219 178.265 -1.046 RESID 77 (I): CA 64.546 64.546 65.318 -0.772 RESID 77 (I): CB 37.147 37.147 37.753 -0.606 RESID 77 (I): H 8.715 8.715 8.205 0.510 RESID 78 (E): N 121.847 121.847 120.419 1.428 RESID 78 (E): HA 4.042 4.042 3.999 0.043 RESID 78 (E): C 179.644 179.644 179.198 0.446 RESID 78 (E): CA 59.486 59.486 59.645 -0.159 RESID 78 (E): CB 28.986 28.986 29.053 -0.067 RESID 78 (E): H 8.161 8.161 7.841 0.320 RESID 79 (K): N 118.842 118.842 118.862 -0.020 RESID 79 (K): HA 3.962 3.962 4.069 -0.107 RESID 79 (K): C 179.729 179.729 179.489 0.240 RESID 79 (K): CA 59.741 59.741 58.513 1.228 RESID 79 (K): CB 32.430 32.430 32.157 0.273 RESID 79 (K): H 7.756 7.756 8.060 -0.304 RESID 80 (L): N 120.440 120.440 120.251 0.189 RESID 80 (L): HA 4.053 4.053 4.200 -0.147 RESID 80 (L): C 178.939 178.939 178.578 0.361 RESID 80 (L): CA 57.955 57.955 57.383 0.572 RESID 80 (L): CB 41.676 41.676 42.260 -0.584 RESID 80 (L): H 7.805 7.805 7.598 0.207 RESID 81 (L): N 119.519 119.519 120.094 -0.575 RESID 81 (L): HA 3.955 3.955 4.005 -0.050 RESID 81 (L): C 179.366 179.366 178.044 1.322 RESID 81 (L): CA 57.776 57.776 57.327 0.449 RESID 81 (L): CB 41.617 41.617 41.601 0.016 RESID 81 (L): H 8.423 8.423 7.996 0.427 RESID 82 (K): N 119.070 119.070 116.343 2.727 RESID 82 (K): HA 4.131 4.131 3.997 0.134 RESID 82 (K): C 179.237 179.237 178.339 0.898 RESID 82 (K): CA 58.872 58.872 58.750 0.122 RESID 82 (K): CB 32.212 32.212 31.978 0.234 RESID 82 (K): H 7.804 7.804 7.890 -0.086 RESID 83 (K): N 119.647 119.647 117.724 1.923 RESID 83 (K): HA 4.241 4.241 4.192 0.049 RESID 83 (K): C 178.234 178.234 177.058 1.176 RESID 83 (K): CA 57.328 57.328 56.426 0.902 RESID 83 (K): CB 32.189 32.189 32.799 -0.610 RESID 83 (K): H 7.737 7.737 7.728 0.009 RESID 84 (A): N 122.121 122.121 122.627 -0.506 RESID 84 (A): HA 4.070 4.070 4.213 -0.143 RESID 84 (A): C 179.003 179.003 176.321 2.682 RESID 84 (A): CA 53.922 53.922 52.296 1.626 RESID 84 (A): CB 18.175 18.175 18.274 -0.099 RESID 84 (A): H 8.259 8.259 7.791 0.468 RESID 85 (G): N 105.518 105.518 110.252 -4.734 RESID 85 (G): C 174.759 174.759 173.077 1.682 RESID 85 (G): CA 45.737 45.737 44.250 1.487 RESID 85 (G): H 8.191 8.191 7.713 0.478 RESID 86 (S): N 114.680 114.680 115.590 -0.910 RESID 86 (S): HA 4.512 4.512 4.503 0.009 RESID 86 (S): C 174.452 174.452 175.461 -1.009 RESID 86 (S): CA 58.641 58.641 58.200 0.441 RESID 86 (S): CB 63.751 63.751 63.870 -0.119 RESID 86 (S): H 7.884 7.884 8.206 -0.322 RESID 87 (L): N 122.300 122.300 125.070 -2.770 RESID 87 (L): HA 4.332 4.332 4.262 0.070 RESID 87 (L): C 176.845 176.845 176.013 0.832 RESID 87 (L): CA 54.992 54.992 55.219 -0.227 RESID 87 (L): CB 41.924 41.924 39.959 1.965 RESID 87 (L): H 7.806 7.806 8.604 -0.798 RESID 88 (V): N 120.869 120.869 121.320 -0.451 RESID 88 (V): HA 4.387 4.387 4.610 -0.223 RESID 88 (V): C 174.367 174.367 174.005 0.362 RESID 88 (V): CA 59.756 59.756 58.421 1.335 RESID 88 (V): CB 32.378 32.378 32.596 -0.218 RESID 88 (V): H 7.849 7.849 7.833 0.016 RESID 89 (P): HA 4.412 4.412 4.590 -0.178 RESID 89 (P): C 176.898 176.898 177.339 -0.441 RESID 89 (P): CA 62.929 62.929 62.530 0.399 RESID 89 (P): CB 31.926 31.926 32.320 -0.394 RESID 90 (R): N 121.893 121.893 121.522 0.371 RESID 90 (R): HA 4.291 4.291 4.342 -0.051 RESID 90 (R): C 177.081 177.081 176.286 0.795 RESID 90 (R): CA 56.325 56.325 55.658 0.667 RESID 90 (R): CB 30.554 30.554 28.860 1.694 RESID 90 (R): H 8.528 8.528 8.637 -0.109 RESID 91 (G): N 109.932 109.932 108.517 1.415 RESID 91 (G): C 174.324 174.324 174.967 -0.643 RESID 91 (G): CA 45.293 45.293 44.319 0.974 RESID 91 (G): H 8.551 8.551 7.475 1.076 RESID 92 (S): N 115.612 115.612 115.762 -0.150 RESID 92 (S): HA 4.407 4.407 4.362 0.045 RESID 92 (S): C 174.463 174.463 174.418 0.045 RESID 92 (S): CA 58.310 58.310 58.473 -0.163 RESID 92 (S): CB 63.616 63.616 63.691 -0.075 RESID 92 (S): H 8.183 8.183 8.632 -0.449 RESID 93 (Y): N 122.140 122.140 120.646 1.494 RESID 93 (Y): HA 4.506 4.506 4.317 0.189 RESID 93 (Y): C 175.659 175.659 174.406 1.253 RESID 93 (Y): CA 58.105 58.105 57.940 0.166 RESID 93 (Y): CB 38.291 38.291 37.817 0.474 RESID 93 (Y): H 8.206 8.206 7.907 0.299 RESID 94 (L): N 123.025 123.025 126.431 -3.406 RESID 94 (L): HA 4.199 4.199 4.464 -0.265 RESID 94 (L): C 177.037 177.037 177.004 0.033 RESID 94 (L): CA 54.945 54.945 54.488 0.457 RESID 94 (L): CB 42.166 42.166 42.393 -0.227 RESID 94 (L): H 8.007 8.007 8.006 0.001 RESID 95 (E): N 120.848 120.848 121.725 -0.877 RESID 95 (E): HA 4.116 4.116 4.108 0.008 RESID 95 (E): C 176.268 176.268 175.061 1.207 RESID 95 (E): CA 56.713 56.713 57.269 -0.556 RESID 95 (E): CB 30.046 30.046 29.983 0.063 RESID 95 (E): H 8.141 8.141 8.520 -0.379 RESID 96 (H): N 119.288 119.288 119.444 -0.156 RESID 96 (H): HA 4.570 4.570 5.005 -0.435 RESID 96 (H): C 174.100 174.100 174.522 -0.422 RESID 96 (H): CA 55.839 55.839 55.788 0.050 RESID 96 (H): CB 30.404 30.404 30.550 -0.146 RESID 96 (H): H 8.144 8.144 8.678 -0.534 RESID 97 (H): N 125.622 125.622 116.709 8.913 RESID 97 (H): C 179.480 179.480 174.955 4.525 RESID 97 (H): CA 57.447 57.447 57.450 -0.003 RESID 97 (H): CB 30.754 30.754 27.463 3.291 RESID 97 (H): H 8.017 8.017 8.643 -0.626 N HA C CA CB H RESID 3 (E): -2.207 0.036 1.545 0.990 0.068 0.284 RESID 4 (E): -3.375 0.225 1.737 1.295 -0.345 0.035 RESID 5 (R): 0.594 0.013 -0.434 0.093 -0.230 0.251 RESID 6 (K): 0.908 -0.098 0.172 0.326 0.448 -0.229 RESID 7 (K): -1.012 -0.192 0.238 0.900 0.341 0.302 RESID 8 (L): -0.348 -0.070 0.054 -0.068 -0.122 -0.531 RESID 9 (L): 2.033 -0.160 0.526 -0.269 0.048 0.066 RESID 10 (E): -1.428 0.186 0.498 -0.553 -0.034 0.160 RESID 11 (K): 1.569 -0.004 0.076 0.060 -0.227 0.072 RESID 12 (L): -1.984 -0.178 -0.344 0.154 -0.180 0.856 RESID 13 (E): -1.165 -0.161 -1.055 0.661 0.543 0.131 RESID 14 (K): -2.297 0.075 0.195 -0.514 -0.226 0.009 RESID 15 (I): -0.519 -0.176 -0.633 0.034 0.261 0.334 RESID 16 (L): -0.710 -0.116 0.822 -0.177 -0.243 0.120 RESID 17 (D): 0.097 -0.119 -0.562 0.184 -0.928 0.243 RESID 18 (E): -0.266 0.009 0.579 0.461 -0.684 -0.010 RESID 19 (V): -1.828 0.115 -0.252 -1.677 -0.131 0.112 RESID 20 (T): 0.674 -0.190 -0.240 -0.111 0.046 0.124 RESID 21 (D): -1.306 -0.034 -0.406 0.047 -0.130 0.111 RESID 22 (G): 0.089 ----- 0.305 0.042 ----- 0.065 RESID 23 (A): 1.037 -0.221 -0.593 0.593 -1.676 0.287 RESID 24 (P): ----- 0.082 0.270 -0.128 -0.931 ----- RESID 25 (D): 1.838 0.064 0.291 0.586 -0.403 -0.029 RESID 26 (E): -0.183 0.024 -0.882 0.689 -0.609 0.706 RESID 27 (A): -1.496 0.103 -1.096 -0.577 1.414 -0.264 RESID 28 (R): -0.187 -0.305 0.040 1.066 -0.734 -0.329 RESID 29 (E): -1.299 0.024 -0.105 0.254 0.365 0.661 RESID 30 (R): -0.325 -0.044 0.381 0.619 0.399 0.063 RESID 31 (I): 0.255 -0.066 -1.000 -1.799 -0.903 0.801 RESID 32 (E): 1.370 0.004 0.695 0.194 0.119 0.218 RESID 33 (K): -0.318 -0.088 -0.709 0.314 -0.679 0.164 RESID 34 (L): -0.866 -0.158 -0.258 -0.104 -0.092 -0.290 RESID 35 (A): -1.504 0.060 -0.137 -0.430 0.257 0.305 RESID 36 (K): 0.641 -0.123 -0.247 -0.052 -0.208 0.010 RESID 37 (D): -0.046 -0.168 0.428 -0.416 -0.803 0.323 RESID 38 (V): -2.016 0.044 -0.385 -0.537 -0.272 0.056 RESID 39 (K): -0.460 -0.079 -0.366 -0.285 0.145 0.412 RESID 40 (D): -0.447 0.073 -0.244 -1.495 -0.288 0.475 RESID 41 (E): 0.373 0.100 -1.194 -1.194 0.379 0.338 RESID 42 (L): 1.533 0.151 -1.205 -1.069 0.517 -0.214 RESID 43 (E): 0.242 -0.052 0.801 0.412 -1.273 0.330 RESID 44 (E): -3.437 -0.046 1.926 0.608 0.313 0.200 RESID 45 (G): -4.062 ----- 1.364 -0.132 ----- 0.223 RESID 46 (D): 1.003 -0.097 1.162 0.179 -1.667 0.127 RESID 47 (A): 4.105 -0.225 0.017 0.651 -0.469 0.354 RESID 48 (K): -3.208 -0.208 -0.717 0.465 0.072 0.069 RESID 49 (N): -1.600 -0.256 -0.089 0.061 -0.052 -0.127 RESID 50 (M): -0.384 0.050 -0.213 -0.705 0.352 0.567 RESID 51 (I): 0.639 -0.053 -0.406 0.056 -0.134 0.308 RESID 52 (E): -0.351 -0.090 -0.859 0.366 -0.199 -0.065 RESID 53 (K): 0.333 -0.087 0.136 1.534 0.018 -0.226 RESID 54 (F): -1.786 -0.118 0.048 0.241 0.028 -0.303 RESID 55 (R): 1.148 -0.122 0.136 1.113 2.499 0.671 RESID 56 (D): 0.492 -0.050 1.498 -0.071 -0.981 0.364 RESID 57 (E): 1.295 -0.048 0.967 0.151 -0.358 0.160 RESID 58 (M): 1.297 0.140 -0.031 -0.746 -0.389 0.406 RESID 59 (E): -0.161 -0.023 -0.085 -0.155 -0.259 0.689 RESID 60 (Q): -0.431 -0.087 -0.579 -0.174 -0.527 0.217 RESID 61 (M): 0.352 -0.056 0.039 -0.014 -0.342 -0.254 RESID 62 (Y): -0.846 -0.095 -0.333 -0.470 -0.134 0.270 RESID 63 (K): -0.835 -0.108 1.250 1.114 -0.551 0.234 RESID 64 (D): -2.013 -0.015 0.286 -0.885 -0.230 -0.062 RESID 65 (A): 0.284 -0.130 5.505 0.730 -1.280 -0.076 RESID 66 (P): ----- -0.627 ----- 2.052 -0.148 ----- RESID 67 (N): ----- -0.245 ----- 4.720 2.344 ----- RESID 68 (A): ----- 0.380 2.317 0.790 1.496 ----- RESID 69 (V): -0.703 0.136 1.418 0.644 -0.513 0.182 RESID 70 (M): 0.076 0.357 0.532 -1.545 -0.205 -0.108 RESID 71 (E): 0.829 0.058 0.312 0.471 0.603 0.239 RESID 72 (Q): 0.059 0.130 0.202 -0.065 -0.408 0.175 RESID 73 (L): 0.178 -0.088 0.028 0.709 0.663 0.684 RESID 74 (L): 0.203 0.083 -0.322 -0.209 0.855 0.780 RESID 75 (E): 0.069 0.099 0.916 -0.208 -0.393 -0.428 RESID 76 (E): 0.060 -0.028 0.548 0.201 -0.041 0.299 RESID 77 (I): 0.712 0.098 -1.046 -0.772 -0.606 0.510 RESID 78 (E): 1.428 0.043 0.446 -0.159 -0.067 0.320 RESID 79 (K): -0.020 -0.107 0.240 1.228 0.273 -0.304 RESID 80 (L): 0.189 -0.147 0.361 0.572 -0.584 0.207 RESID 81 (L): -0.575 -0.050 1.322 0.449 0.016 0.427 RESID 82 (K): 2.727 0.134 0.898 0.122 0.234 -0.086 RESID 83 (K): 1.923 0.049 1.176 0.902 -0.610 0.009 RESID 84 (A): -0.506 -0.143 2.682 1.626 -0.099 0.468 RESID 85 (G): -4.734 ----- 1.682 1.487 ----- 0.478 RESID 86 (S): -0.910 0.009 -1.009 0.441 -0.119 -0.322 RESID 87 (L): -2.770 0.070 0.832 -0.227 1.965 -0.798 RESID 88 (V): -0.451 -0.223 0.362 1.335 -0.218 0.016 RESID 89 (P): ----- -0.178 -0.441 0.399 -0.394 ----- RESID 90 (R): 0.371 -0.051 0.795 0.667 1.694 -0.109 RESID 91 (G): 1.415 ----- -0.643 0.974 ----- 1.076 RESID 92 (S): -0.150 0.045 0.045 -0.163 -0.075 -0.449 RESID 93 (Y): 1.494 0.189 1.253 0.166 0.474 0.299 RESID 94 (L): -3.406 -0.265 0.033 0.457 -0.227 0.001 RESID 95 (E): -0.877 0.008 1.207 -0.556 0.063 -0.379 RESID 96 (H): -0.156 -0.435 -0.422 0.050 -0.146 -0.534 RESID 97 (H): 8.913 ----- 4.525 -0.003 3.291 -0.626 DATA CS_STAT_INFO N RMS: 1.770 ppm Count: 90 Average Difference: 0.190 +/- 1.769 ppm DATA CS_STAT_INFO HA RMS: 0.160 ppm Count: 99 Average Difference: 0.026 +/- 0.158 ppm DATA CS_STAT_INFO C RMS: 1.121 ppm Count: 94 Average Difference: -0.327 +/- 1.079 ppm DATA CS_STAT_INFO CA RMS: 0.866 ppm Count: 96 Average Difference: -0.196 +/- 0.848 ppm DATA CS_STAT_INFO CB RMS: 0.783 ppm Count: 92 Average Difference: 0.029 +/- 0.787 ppm DATA CS_STAT_INFO HN RMS: 0.371 ppm Count: 90 Average Difference: -0.137 +/- 0.347 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.316 4.316 4.497 -0.181 RESID 2 (Q): C 177.028 177.028 176.612 0.416 RESID 2 (Q): CA 56.800 56.800 57.283 -0.483 RESID 2 (Q): CB 28.884 28.884 29.697 -0.813 RESID 3 (E): N 123.654 123.654 120.581 3.073 RESID 3 (E): HA 4.077 4.077 4.186 -0.109 RESID 3 (E): C 177.945 177.945 177.749 0.196 RESID 3 (E): CA 59.110 59.110 58.655 0.455 RESID 3 (E): CB 29.343 29.343 29.579 -0.236 RESID 3 (E): H 8.995 8.995 8.480 0.515 RESID 4 (E): N 119.237 119.237 115.137 4.100 RESID 4 (E): HA 4.069 4.069 4.359 -0.290 RESID 4 (E): C 178.815 178.815 177.310 1.505 RESID 4 (E): CA 59.152 59.152 57.687 1.465 RESID 4 (E): CB 29.218 29.218 29.297 -0.078 RESID 4 (E): H 8.837 8.837 8.137 0.700 RESID 5 (R): N 120.052 120.052 121.211 -1.159 RESID 5 (R): HA 3.951 3.951 4.062 -0.111 RESID 5 (R): C 177.324 177.324 177.820 -0.496 RESID 5 (R): CA 59.241 59.241 58.881 0.360 RESID 5 (R): CB 29.981 29.981 29.823 0.158 RESID 5 (R): H 7.884 7.884 8.647 -0.763 RESID 6 (K): N 119.327 119.327 118.722 0.605 RESID 6 (K): HA 3.980 3.980 4.108 -0.128 RESID 6 (K): C 178.939 178.939 178.436 0.503 RESID 6 (K): CA 59.332 59.332 58.801 0.531 RESID 6 (K): CB 32.154 32.154 31.356 0.798 RESID 6 (K): H 7.998 7.998 8.445 -0.447 RESID 7 (K): N 117.908 117.908 119.398 -1.490 RESID 7 (K): HA 4.096 4.096 4.171 -0.075 RESID 7 (K): C 179.332 179.332 178.925 0.407 RESID 7 (K): CA 58.767 58.767 58.855 -0.088 RESID 7 (K): CB 32.297 32.297 31.591 0.706 RESID 7 (K): H 7.917 7.917 8.047 -0.130 RESID 8 (L): N 120.724 120.724 121.280 -0.556 RESID 8 (L): HA 4.049 4.049 3.965 0.084 RESID 8 (L): C 178.490 178.490 178.293 0.197 RESID 8 (L): CA 57.689 57.689 58.103 -0.414 RESID 8 (L): CB 41.605 41.605 41.943 -0.338 RESID 8 (L): H 7.686 7.686 8.042 -0.356 RESID 9 (L): N 118.886 118.886 117.477 1.409 RESID 9 (L): HA 3.938 3.938 3.918 0.020 RESID 9 (L): C 178.981 178.981 179.160 -0.179 RESID 9 (L): CA 57.958 57.958 57.559 0.400 RESID 9 (L): CB 40.842 40.842 41.338 -0.496 RESID 9 (L): H 8.158 8.158 7.334 0.824 RESID 10 (E): N 119.000 119.000 119.104 -0.104 RESID 10 (E): HA 4.052 4.052 3.971 0.081 RESID 10 (E): C 179.601 179.601 178.881 0.720 RESID 10 (E): CA 59.278 59.278 59.335 -0.057 RESID 10 (E): CB 29.286 29.286 29.193 0.093 RESID 10 (E): H 8.069 8.069 8.301 -0.232 RESID 11 (K): N 119.446 119.446 120.820 -1.374 RESID 11 (K): HA 4.083 4.083 4.080 0.003 RESID 11 (K): C 178.971 178.971 178.686 0.285 RESID 11 (K): CA 58.772 58.772 58.670 0.102 RESID 11 (K): CB 31.996 31.996 31.992 0.004 RESID 11 (K): H 7.676 7.676 7.794 -0.118 RESID 12 (L): N 120.017 120.017 119.886 0.131 RESID 12 (L): HA 3.884 3.884 4.063 -0.179 RESID 12 (L): C 177.977 177.977 178.561 -0.584 RESID 12 (L): CA 57.725 57.725 57.722 0.003 RESID 12 (L): CB 41.577 41.577 41.226 0.351 RESID 12 (L): H 8.378 8.378 7.428 0.950 RESID 13 (E): N 117.914 117.914 119.360 -1.446 RESID 13 (E): HA 3.696 3.696 3.870 -0.174 RESID 13 (E): C 177.934 177.934 179.298 -1.364 RESID 13 (E): CA 60.116 60.116 59.583 0.533 RESID 13 (E): CB 29.398 29.398 28.906 0.492 RESID 13 (E): H 8.458 8.458 7.992 0.466 RESID 14 (K): N 117.629 117.629 118.972 -1.343 RESID 14 (K): HA 4.135 4.135 4.040 0.095 RESID 14 (K): C 179.227 179.227 179.412 -0.185 RESID 14 (K): CA 58.866 58.866 59.149 -0.283 RESID 14 (K): CB 32.127 32.127 32.315 -0.188 RESID 14 (K): H 7.365 7.365 7.684 -0.319 RESID 15 (I): N 119.583 119.583 120.049 -0.466 RESID 15 (I): HA 3.777 3.777 3.703 0.074 RESID 15 (I): C 178.009 178.009 177.791 0.218 RESID 15 (I): CA 64.889 64.889 64.762 0.127 RESID 15 (I): CB 38.200 38.200 37.794 0.406 RESID 15 (I): H 7.726 7.726 7.328 0.398 RESID 16 (L): N 118.601 118.601 121.269 -2.668 RESID 16 (L): HA 3.853 3.853 3.773 0.080 RESID 16 (L): C 179.729 179.729 179.001 0.728 RESID 16 (L): CA 57.842 57.842 58.359 -0.518 RESID 16 (L): CB 40.637 40.637 41.178 -0.541 RESID 16 (L): H 8.372 8.372 7.825 0.547 RESID 17 (D): N 120.008 120.008 117.717 2.291 RESID 17 (D): HA 4.336 4.336 4.455 -0.119 RESID 17 (D): C 178.148 178.148 178.997 -0.849 RESID 17 (D): CA 57.289 57.289 57.152 0.137 RESID 17 (D): CB 40.268 40.268 40.374 -0.106 RESID 17 (D): H 8.192 8.192 8.199 -0.007 RESID 18 (E): N 119.362 119.362 119.938 -0.576 RESID 18 (E): HA 4.151 4.151 4.247 -0.096 RESID 18 (E): C 179.653 179.653 178.683 0.970 RESID 18 (E): CA 59.255 59.255 58.737 0.518 RESID 18 (E): CB 29.200 29.200 29.764 -0.564 RESID 18 (E): H 7.860 7.860 7.611 0.249 RESID 19 (V): N 118.483 118.483 119.451 -0.968 RESID 19 (V): HA 3.826 3.826 3.909 -0.083 RESID 19 (V): C 177.496 177.496 177.243 0.253 RESID 19 (V): CA 64.897 64.897 65.518 -0.621 RESID 19 (V): CB 31.809 31.809 31.905 -0.097 RESID 19 (V): H 8.416 8.416 8.203 0.213 RESID 20 (T): N 112.904 112.904 111.149 1.755 RESID 20 (T): HA 3.856 3.856 4.070 -0.214 RESID 20 (T): C 175.894 175.894 176.125 -0.231 RESID 20 (T): CA 65.696 65.696 66.252 -0.556 RESID 20 (T): CB 68.587 68.587 68.438 0.149 RESID 20 (T): H 7.985 7.985 7.950 0.035 RESID 21 (D): N 120.510 120.510 121.544 -1.034 RESID 21 (D): HA 4.443 4.443 4.582 -0.139 RESID 21 (D): C 177.358 177.358 178.327 -0.969 RESID 21 (D): CA 56.368 56.368 56.668 -0.300 RESID 21 (D): CB 40.873 40.873 40.997 -0.124 RESID 21 (D): H 7.935 7.935 7.589 0.346 RESID 22 (G): N 106.730 106.730 107.342 -0.612 RESID 22 (G): C 174.004 174.004 173.706 0.298 RESID 22 (G): CA 44.827 44.827 44.578 0.249 RESID 22 (G): H 7.939 7.939 7.952 -0.013 RESID 23 (A): N 124.286 124.286 123.338 0.948 RESID 23 (A): HA 4.508 4.508 4.566 -0.058 RESID 23 (A): C 174.921 174.921 175.573 -0.652 RESID 23 (A): CA 50.351 50.351 49.882 0.469 RESID 23 (A): CB 17.504 17.504 18.952 -1.448 RESID 23 (A): H 7.531 7.531 7.230 0.301 RESID 24 (P): HA 4.563 4.563 4.513 0.050 RESID 24 (P): C 177.571 177.571 176.889 0.682 RESID 24 (P): CA 62.490 62.490 62.346 0.144 RESID 24 (P): CB 32.098 32.098 32.735 -0.637 RESID 25 (D): N 122.828 122.828 122.004 0.824 RESID 25 (D): HA 4.255 4.255 4.236 0.019 RESID 25 (D): C 178.298 178.298 177.538 0.760 RESID 25 (D): CA 58.063 58.063 57.637 0.426 RESID 25 (D): CB 40.517 40.517 41.150 -0.633 RESID 25 (D): H 8.779 8.779 8.644 0.135 RESID 26 (E): N 117.055 117.055 117.467 -0.412 RESID 26 (E): HA 4.135 4.135 4.164 -0.029 RESID 26 (E): C 177.454 177.454 178.066 -0.612 RESID 26 (E): CA 59.224 59.224 58.443 0.781 RESID 26 (E): CB 28.554 28.554 28.719 -0.165 RESID 26 (E): H 9.324 9.324 8.502 0.822 RESID 27 (A): N 120.789 120.789 123.438 -2.649 RESID 27 (A): HA 4.411 4.411 4.202 0.209 RESID 27 (A): C 178.065 178.065 179.356 -1.291 RESID 27 (A): CA 52.879 52.879 53.907 -1.028 RESID 27 (A): CB 19.896 19.896 18.167 1.729 RESID 27 (A): H 7.474 7.474 7.679 -0.205 RESID 28 (R): N 118.872 118.872 119.440 -0.568 RESID 28 (R): HA 3.675 3.675 3.911 -0.236 RESID 28 (R): C 177.550 177.550 177.883 -0.333 RESID 28 (R): CA 60.602 60.602 60.147 0.455 RESID 28 (R): CB 29.544 29.544 30.216 -0.672 RESID 28 (R): H 7.803 7.803 8.124 -0.321 RESID 29 (E): N 117.512 117.512 117.829 -0.317 RESID 29 (E): HA 4.042 4.042 4.181 -0.139 RESID 29 (E): C 179.122 179.122 179.129 -0.007 RESID 29 (E): CA 59.607 59.607 59.383 0.224 RESID 29 (E): CB 29.241 29.241 29.050 0.191 RESID 29 (E): H 8.490 8.490 8.276 0.214 RESID 30 (R): N 119.240 119.240 120.187 -0.947 RESID 30 (R): HA 4.134 4.134 4.128 0.006 RESID 30 (R): C 179.248 179.248 178.813 0.435 RESID 30 (R): CA 58.829 58.829 59.048 -0.219 RESID 30 (R): CB 29.865 29.865 29.922 -0.058 RESID 30 (R): H 7.789 7.789 7.563 0.226 RESID 31 (I): N 120.920 120.920 119.279 1.641 RESID 31 (I): HA 3.738 3.738 3.831 -0.093 RESID 31 (I): C 177.089 177.089 178.351 -1.262 RESID 31 (I): CA 63.818 63.818 65.239 -1.421 RESID 31 (I): CB 37.085 37.085 37.780 -0.695 RESID 31 (I): H 8.256 8.256 7.865 0.391 RESID 32 (E): N 120.281 120.281 120.238 0.043 RESID 32 (E): HA 3.936 3.936 4.072 -0.136 RESID 32 (E): C 179.429 179.429 179.225 0.204 RESID 32 (E): CA 59.559 59.559 59.833 -0.274 RESID 32 (E): CB 29.403 29.403 29.334 0.069 RESID 32 (E): H 8.697 8.697 8.516 0.181 RESID 33 (K): N 119.737 119.737 120.249 -0.512 RESID 33 (K): HA 4.058 4.058 4.108 -0.050 RESID 33 (K): C 178.159 178.159 179.416 -1.257 RESID 33 (K): CA 59.411 59.411 59.322 0.089 RESID 33 (K): CB 32.050 32.050 32.468 -0.418 RESID 33 (K): H 7.764 7.764 7.785 -0.021 RESID 34 (L): N 120.133 120.133 120.176 -0.043 RESID 34 (L): HA 4.232 4.232 4.186 0.046 RESID 34 (L): C 178.629 178.629 178.297 0.332 RESID 34 (L): CA 57.507 57.507 57.943 -0.436 RESID 34 (L): CB 41.797 41.797 41.962 -0.165 RESID 34 (L): H 7.790 7.790 8.097 -0.307 RESID 35 (A): N 119.492 119.492 121.788 -2.296 RESID 35 (A): HA 3.768 3.768 3.707 0.061 RESID 35 (A): C 179.297 179.297 179.070 0.227 RESID 35 (A): CA 55.023 55.023 55.590 -0.568 RESID 35 (A): CB 18.191 18.191 18.175 0.016 RESID 35 (A): H 8.634 8.634 8.510 0.124 RESID 36 (K): N 118.470 118.470 118.229 0.241 RESID 36 (K): HA 3.931 3.931 3.861 0.070 RESID 36 (K): C 178.223 178.223 178.087 0.136 RESID 36 (K): CA 59.195 59.195 59.742 -0.547 RESID 36 (K): CB 32.055 32.055 32.257 -0.202 RESID 36 (K): H 7.704 7.704 7.820 -0.116 RESID 37 (D): N 120.075 120.075 119.917 0.158 RESID 37 (D): HA 4.403 4.403 4.191 0.212 RESID 37 (D): C 179.334 179.334 178.637 0.697 RESID 37 (D): CA 57.181 57.181 56.917 0.264 RESID 37 (D): CB 39.977 39.977 40.483 -0.506 RESID 37 (D): H 8.203 8.203 7.668 0.535 RESID 38 (V): N 118.202 118.202 119.557 -1.355 RESID 38 (V): HA 3.623 3.623 3.509 0.114 RESID 38 (V): C 177.017 177.017 178.068 -1.051 RESID 38 (V): CA 65.668 65.668 65.966 -0.298 RESID 38 (V): CB 31.237 31.237 31.503 -0.266 RESID 38 (V): H 8.215 8.215 7.949 0.267 RESID 39 (K): N 119.236 119.236 119.966 -0.730 RESID 39 (K): HA 3.810 3.810 3.986 -0.176 RESID 39 (K): C 178.575 178.575 178.852 -0.277 RESID 39 (K): CA 59.713 59.713 59.507 0.206 RESID 39 (K): CB 32.091 32.091 32.163 -0.072 RESID 39 (K): H 7.780 7.780 7.857 -0.077 RESID 40 (D): N 118.227 118.227 119.376 -1.149 RESID 40 (D): HA 4.452 4.452 4.424 0.028 RESID 40 (D): C 178.137 178.137 178.423 -0.286 RESID 40 (D): CA 56.423 56.423 57.110 -0.687 RESID 40 (D): CB 40.410 40.410 40.209 0.201 RESID 40 (D): H 8.273 8.273 7.821 0.452 RESID 41 (E): N 119.896 119.896 119.986 -0.090 RESID 41 (E): HA 4.231 4.231 4.135 0.096 RESID 41 (E): C 177.849 177.849 178.622 -0.773 RESID 41 (E): CA 57.385 57.385 58.531 -1.146 RESID 41 (E): CB 29.731 29.731 29.557 0.174 RESID 41 (E): H 7.875 7.875 7.982 -0.107 RESID 42 (L): N 119.906 119.906 118.417 1.489 RESID 42 (L): HA 4.124 4.124 4.138 -0.014 RESID 42 (L): C 178.276 178.276 177.870 0.406 RESID 42 (L): CA 56.713 56.713 56.212 0.501 RESID 42 (L): CB 42.148 42.148 41.579 0.569 RESID 42 (L): H 7.952 7.952 7.997 -0.045 RESID 43 (E): N 117.735 117.735 117.628 0.107 RESID 43 (E): HA 4.135 4.135 4.186 -0.051 RESID 43 (E): C 177.582 177.582 177.417 0.165 RESID 43 (E): CA 58.804 58.804 58.474 0.330 RESID 43 (E): CB 29.571 29.571 30.242 -0.671 RESID 43 (E): H 8.020 8.020 7.565 0.455 RESID 44 (E): N 116.308 116.308 116.051 0.257 RESID 44 (E): HA 4.416 4.416 4.494 -0.078 RESID 44 (E): C 177.133 177.133 176.939 0.194 RESID 44 (E): CA 56.448 56.448 56.393 0.055 RESID 44 (E): CB 31.114 31.114 32.346 -1.232 RESID 44 (E): H 8.128 8.128 7.924 0.204 RESID 45 (G): N 109.450 109.450 108.692 0.758 RESID 45 (G): C 173.685 173.685 174.780 -1.095 RESID 45 (G): CA 45.374 45.374 44.708 0.666 RESID 45 (G): H 8.156 8.156 7.481 0.675 RESID 46 (D): N 120.995 120.995 120.192 0.803 RESID 46 (D): HA 4.688 4.688 4.554 0.134 RESID 46 (D): C 176.375 176.375 177.675 -1.300 RESID 46 (D): CA 53.625 53.625 56.880 -3.255 RESID 46 (D): CB 41.207 41.207 41.609 -0.402 RESID 46 (D): H 8.467 8.467 8.213 0.254 RESID 47 (A): N 124.626 124.626 120.225 4.401 RESID 47 (A): HA 4.123 4.123 3.682 0.441 RESID 47 (A): C 178.084 178.084 178.165 -0.081 RESID 47 (A): CA 53.941 53.941 54.604 -0.663 RESID 47 (A): CB 18.984 18.984 16.772 2.212 RESID 47 (A): H 8.483 8.483 7.906 0.577 RESID 48 (K): N 118.214 118.214 120.861 -2.647 RESID 48 (K): HA 3.801 3.801 4.009 -0.208 RESID 48 (K): C 177.582 177.582 178.463 -0.881 RESID 48 (K): CA 60.112 60.112 59.227 0.885 RESID 48 (K): CB 32.160 32.160 32.244 -0.084 RESID 48 (K): H 8.349 8.349 8.048 0.301 RESID 49 (N): N 116.387 116.387 117.394 -1.007 RESID 49 (N): HA 4.508 4.508 4.708 -0.200 RESID 49 (N): C 177.753 177.753 177.577 0.176 RESID 49 (N): CA 55.981 55.981 55.603 0.377 RESID 49 (N): CB 38.365 38.365 37.677 0.688 RESID 49 (N): H 8.184 8.184 8.437 -0.253 RESID 50 (M): N 118.627 118.627 118.803 -0.176 RESID 50 (M): HA 4.335 4.335 4.306 0.029 RESID 50 (M): C 178.683 178.683 178.817 -0.134 RESID 50 (M): CA 57.203 57.203 57.946 -0.743 RESID 50 (M): CB 32.289 32.289 31.720 0.569 RESID 50 (M): H 8.189 8.189 7.963 0.226 RESID 51 (I): N 120.778 120.778 120.565 0.213 RESID 51 (I): HA 3.693 3.693 3.658 0.035 RESID 51 (I): C 177.667 177.667 178.002 -0.335 RESID 51 (I): CA 65.364 65.364 65.639 -0.275 RESID 51 (I): CB 37.284 37.284 37.368 -0.084 RESID 51 (I): H 8.475 8.475 8.066 0.409 RESID 52 (E): N 120.715 120.715 119.313 1.402 RESID 52 (E): HA 3.839 3.839 4.093 -0.254 RESID 52 (E): C 178.201 178.201 179.228 -1.027 RESID 52 (E): CA 60.127 60.127 59.347 0.780 RESID 52 (E): CB 29.246 29.246 29.298 -0.052 RESID 52 (E): H 8.372 8.372 7.738 0.634 RESID 53 (K): N 118.426 118.426 119.730 -1.304 RESID 53 (K): HA 4.130 4.130 4.129 0.001 RESID 53 (K): C 179.163 179.163 178.462 0.701 RESID 53 (K): CA 59.087 59.087 58.286 0.801 RESID 53 (K): CB 32.150 32.150 32.107 0.043 RESID 53 (K): H 7.766 7.766 8.127 -0.361 RESID 54 (F): N 120.522 120.522 121.212 -0.690 RESID 54 (F): HA 4.102 4.102 4.146 -0.044 RESID 54 (F): C 176.920 176.920 177.015 -0.095 RESID 54 (F): CA 61.537 61.537 61.457 0.080 RESID 54 (F): CB 39.412 39.412 39.342 0.070 RESID 54 (F): H 7.990 7.990 8.324 -0.334 RESID 55 (R): N 120.870 120.870 119.453 1.417 RESID 55 (R): HA 3.826 3.826 3.908 -0.082 RESID 55 (R): C 178.383 178.383 178.164 0.219 RESID 55 (R): CA 59.960 59.960 59.335 0.625 RESID 55 (R): CB 32.115 32.115 29.433 2.682 RESID 55 (R): H 8.774 8.774 8.199 0.575 RESID 56 (D): N 119.776 119.776 119.274 0.502 RESID 56 (D): HA 4.327 4.327 4.414 -0.087 RESID 56 (D): C 179.398 179.398 178.491 0.907 RESID 56 (D): CA 57.556 57.556 57.494 0.062 RESID 56 (D): CB 39.817 39.817 40.895 -1.077 RESID 56 (D): H 8.491 8.491 7.771 0.720 RESID 57 (E): N 120.418 120.418 119.479 0.939 RESID 57 (E): HA 4.053 4.053 4.018 0.035 RESID 57 (E): C 179.708 179.708 178.788 0.920 RESID 57 (E): CA 58.894 58.894 58.350 0.544 RESID 57 (E): CB 29.376 29.376 29.658 -0.282 RESID 57 (E): H 7.894 7.894 7.557 0.337 RESID 58 (M): N 119.674 119.674 120.086 -0.412 RESID 58 (M): HA 4.090 4.090 3.908 0.182 RESID 58 (M): C 178.137 178.137 177.736 0.401 RESID 58 (M): CA 58.568 58.568 57.873 0.695 RESID 58 (M): CB 31.846 31.846 32.039 -0.193 RESID 58 (M): H 8.352 8.352 8.274 0.078 RESID 59 (E): N 119.770 119.770 119.036 0.734 RESID 59 (E): HA 3.950 3.950 3.916 0.034 RESID 59 (E): C 178.939 178.939 178.775 0.164 RESID 59 (E): CA 59.744 59.744 59.617 0.127 RESID 59 (E): CB 29.177 29.177 29.497 -0.320 RESID 59 (E): H 8.717 8.717 7.876 0.841 RESID 60 (Q): N 117.895 117.895 119.428 -1.533 RESID 60 (Q): HA 3.971 3.971 4.038 -0.067 RESID 60 (Q): C 178.052 178.052 178.726 -0.674 RESID 60 (Q): CA 58.254 58.254 59.039 -0.785 RESID 60 (Q): CB 28.118 28.118 28.754 -0.636 RESID 60 (Q): H 7.613 7.613 7.503 0.110 RESID 61 (M): N 118.464 118.464 116.083 2.381 RESID 61 (M): HA 4.080 4.080 4.277 -0.197 RESID 61 (M): C 178.545 178.545 178.414 0.131 RESID 61 (M): CA 58.972 58.972 58.347 0.625 RESID 61 (M): CB 32.309 32.309 32.508 -0.199 RESID 61 (M): H 7.943 7.943 7.928 0.015 RESID 62 (Y): N 119.118 119.118 123.764 -4.646 RESID 62 (Y): HA 4.160 4.160 4.221 -0.061 RESID 62 (Y): C 176.118 176.118 177.086 -0.968 RESID 62 (Y): CA 60.251 60.251 61.124 -0.873 RESID 62 (Y): CB 38.389 38.389 38.428 -0.040 RESID 62 (Y): H 8.313 8.313 8.084 0.229 RESID 63 (K): N 117.899 117.899 118.036 -0.137 RESID 63 (K): HA 3.796 3.796 3.738 0.058 RESID 63 (K): C 178.470 178.470 177.900 0.570 RESID 63 (K): CA 58.802 58.802 58.731 0.070 RESID 63 (K): CB 32.018 32.018 32.189 -0.171 RESID 63 (K): H 7.806 7.806 7.811 -0.005 RESID 64 (D): N 116.931 116.931 118.639 -1.708 RESID 64 (D): HA 4.485 4.485 4.494 -0.009 RESID 64 (D): C 176.460 176.460 175.836 0.624 RESID 64 (D): CA 55.640 55.640 55.363 0.277 RESID 64 (D): CB 41.196 41.196 41.790 -0.594 RESID 64 (D): H 7.771 7.771 7.768 0.003 RESID 65 (A): N 121.417 121.417 121.487 -0.070 RESID 65 (A): HA 4.592 4.592 4.680 -0.088 RESID 65 (A): C 180.460 180.460 174.596 5.864 RESID 65 (A): CA 50.223 50.223 49.516 0.707 RESID 65 (A): CB 18.275 18.275 20.143 -1.868 RESID 65 (A): H 7.536 7.536 7.577 -0.041 RESID 66 (P): HA 3.972 3.972 4.221 -0.249 RESID 66 (P): CA 64.059 64.059 62.248 1.811 RESID 66 (P): CB 31.377 31.377 31.273 0.104 RESID 67 (N): HA 4.450 4.450 4.924 -0.474 RESID 67 (N): CA 56.342 56.342 52.318 4.024 RESID 67 (N): CB 40.583 40.583 41.620 -1.037 RESID 68 (A): HA 4.287 4.287 4.196 0.091 RESID 68 (A): C 180.039 180.039 179.099 0.940 RESID 68 (A): CA 54.958 54.958 55.225 -0.267 RESID 68 (A): CB 18.837 18.837 18.522 0.315 RESID 69 (V): N 119.699 119.699 119.785 -0.086 RESID 69 (V): HA 3.809 3.809 4.043 -0.234 RESID 69 (V): C 178.578 178.578 177.615 0.963 RESID 69 (V): CA 65.910 65.910 64.789 1.121 RESID 69 (V): CB 31.321 31.321 31.429 -0.108 RESID 69 (V): H 7.968 7.968 8.162 -0.194 RESID 70 (M): N 119.158 119.158 117.659 1.499 RESID 70 (M): HA 4.411 4.411 4.079 0.332 RESID 70 (M): C 177.858 177.858 177.397 0.461 RESID 70 (M): CA 56.540 56.540 58.850 -2.310 RESID 70 (M): CB 31.927 31.927 32.243 -0.316 RESID 70 (M): H 8.195 8.195 8.327 -0.132 RESID 71 (E): N 119.109 119.109 118.981 0.128 RESID 71 (E): HA 3.522 3.522 3.228 0.294 RESID 71 (E): C 178.949 178.949 178.714 0.235 RESID 71 (E): CA 59.801 59.801 59.425 0.376 RESID 71 (E): CB 29.687 29.687 29.084 0.603 RESID 71 (E): H 8.122 8.122 7.663 0.459 RESID 72 (Q): N 118.471 118.471 118.510 -0.039 RESID 72 (Q): HA 4.122 4.122 4.006 0.116 RESID 72 (Q): C 178.597 178.597 178.831 -0.234 RESID 72 (Q): CA 58.515 58.515 58.565 -0.050 RESID 72 (Q): CB 28.111 28.111 28.580 -0.469 RESID 72 (Q): H 7.662 7.662 7.566 0.096 RESID 73 (L): N 120.880 120.880 119.414 1.466 RESID 73 (L): HA 4.044 4.044 4.054 -0.010 RESID 73 (L): C 178.992 178.992 178.631 0.361 RESID 73 (L): CA 58.047 58.047 57.568 0.479 RESID 73 (L): CB 41.377 41.377 41.477 -0.100 RESID 73 (L): H 8.170 8.170 7.827 0.343 RESID 74 (L): N 119.628 119.628 119.853 -0.225 RESID 74 (L): HA 3.952 3.952 3.879 0.073 RESID 74 (L): C 179.088 179.088 179.200 -0.112 RESID 74 (L): CA 57.774 57.774 58.247 -0.473 RESID 74 (L): CB 41.067 41.067 41.170 -0.103 RESID 74 (L): H 8.396 8.396 7.206 1.190 RESID 75 (E): N 119.588 119.588 119.065 0.523 RESID 75 (E): HA 4.045 4.045 3.937 0.108 RESID 75 (E): C 179.772 179.772 178.772 1.000 RESID 75 (E): CA 59.261 59.261 59.168 0.093 RESID 75 (E): CB 28.867 28.867 29.060 -0.193 RESID 75 (E): H 7.622 7.622 7.644 -0.022 RESID 76 (E): N 118.750 118.750 118.979 -0.229 RESID 76 (E): HA 4.089 4.089 4.046 0.043 RESID 76 (E): C 180.103 180.103 179.421 0.682 RESID 76 (E): CA 59.109 59.109 59.214 -0.104 RESID 76 (E): CB 29.365 29.365 29.395 -0.030 RESID 76 (E): H 8.127 8.127 7.881 0.246 RESID 77 (I): N 121.044 121.044 119.624 1.420 RESID 77 (I): HA 3.824 3.824 3.718 0.106 RESID 77 (I): C 177.219 177.219 178.069 -0.850 RESID 77 (I): CA 64.546 64.546 65.173 -0.627 RESID 77 (I): CB 37.147 37.147 37.852 -0.706 RESID 77 (I): H 8.715 8.715 7.928 0.787 RESID 78 (E): N 121.847 121.847 120.387 1.460 RESID 78 (E): HA 4.042 4.042 3.967 0.075 RESID 78 (E): C 179.644 179.644 178.901 0.743 RESID 78 (E): CA 59.486 59.486 59.804 -0.318 RESID 78 (E): CB 28.986 28.986 29.430 -0.444 RESID 78 (E): H 8.161 8.161 7.871 0.290 RESID 79 (K): N 118.842 118.842 118.993 -0.151 RESID 79 (K): HA 3.962 3.962 4.086 -0.124 RESID 79 (K): C 179.729 179.729 179.499 0.230 RESID 79 (K): CA 59.741 59.741 58.564 1.177 RESID 79 (K): CB 32.430 32.430 32.078 0.352 RESID 79 (K): H 7.756 7.756 7.755 0.001 RESID 80 (L): N 120.440 120.440 120.474 -0.034 RESID 80 (L): HA 4.053 4.053 4.102 -0.049 RESID 80 (L): C 178.939 178.939 178.905 0.034 RESID 80 (L): CA 57.955 57.955 57.562 0.393 RESID 80 (L): CB 41.676 41.676 41.617 0.059 RESID 80 (L): H 7.805 7.805 7.662 0.143 RESID 81 (L): N 119.519 119.519 119.277 0.242 RESID 81 (L): HA 3.955 3.955 3.920 0.035 RESID 81 (L): C 179.366 179.366 178.530 0.836 RESID 81 (L): CA 57.776 57.776 58.402 -0.626 RESID 81 (L): CB 41.617 41.617 40.957 0.660 RESID 81 (L): H 8.423 8.423 8.077 0.346 RESID 82 (K): N 119.070 119.070 116.967 2.103 RESID 82 (K): HA 4.131 4.131 3.993 0.138 RESID 82 (K): C 179.237 179.237 178.883 0.354 RESID 82 (K): CA 58.872 58.872 58.630 0.242 RESID 82 (K): CB 32.212 32.212 31.935 0.277 RESID 82 (K): H 7.804 7.804 7.492 0.312 RESID 83 (K): N 119.647 119.647 119.316 0.331 RESID 83 (K): HA 4.241 4.241 4.074 0.167 RESID 83 (K): C 178.234 178.234 177.077 1.157 RESID 83 (K): CA 57.328 57.328 58.277 -0.949 RESID 83 (K): CB 32.189 32.189 32.980 -0.791 RESID 83 (K): H 7.737 7.737 7.435 0.302 RESID 84 (A): N 122.121 122.121 120.945 1.176 RESID 84 (A): HA 4.070 4.070 4.433 -0.363 RESID 84 (A): C 179.003 179.003 177.450 1.553 RESID 84 (A): CA 53.922 53.922 52.127 1.796 RESID 84 (A): CB 18.175 18.175 19.341 -1.166 RESID 84 (A): H 8.259 8.259 7.881 0.378 RESID 85 (G): N 105.518 105.518 111.511 -5.993 RESID 85 (G): C 174.759 174.759 175.941 -1.182 RESID 85 (G): CA 45.737 45.737 45.677 0.060 RESID 85 (G): H 8.191 8.191 8.726 -0.534 RESID 86 (S): N 114.680 114.680 115.461 -0.781 RESID 86 (S): HA 4.512 4.512 4.114 0.398 RESID 86 (S): C 174.452 174.452 176.089 -1.637 RESID 86 (S): CA 58.641 58.641 60.676 -2.035 RESID 86 (S): CB 63.751 63.751 62.990 0.761 RESID 86 (S): H 7.884 7.884 8.691 -0.807 RESID 87 (L): N 122.300 122.300 119.908 2.392 RESID 87 (L): HA 4.332 4.332 4.262 0.070 RESID 87 (L): C 176.845 176.845 176.558 0.287 RESID 87 (L): CA 54.992 54.992 55.153 -0.161 RESID 87 (L): CB 41.924 41.924 42.455 -0.531 RESID 87 (L): H 7.806 7.806 7.657 0.149 RESID 88 (V): N 120.869 120.869 117.688 3.181 RESID 88 (V): HA 4.387 4.387 3.885 0.502 RESID 88 (V): C 174.367 174.367 175.671 -1.304 RESID 88 (V): CA 59.756 59.756 62.505 -2.749 RESID 88 (V): CB 32.378 32.378 30.270 2.108 RESID 88 (V): H 7.849 7.849 7.579 0.270 RESID 89 (P): HA 4.412 4.412 4.381 0.031 RESID 89 (P): C 176.898 176.898 177.232 -0.334 RESID 89 (P): CA 62.929 62.929 63.648 -0.719 RESID 89 (P): CB 31.926 31.926 32.102 -0.176 RESID 90 (R): N 121.893 121.893 117.431 4.462 RESID 90 (R): HA 4.291 4.291 3.965 0.326 RESID 90 (R): C 177.081 177.081 175.982 1.099 RESID 90 (R): CA 56.325 56.325 57.025 -0.700 RESID 90 (R): CB 30.554 30.554 29.043 1.511 RESID 90 (R): H 8.528 8.528 8.304 0.224 RESID 91 (G): N 109.932 109.932 107.231 2.701 RESID 91 (G): C 174.324 174.324 173.760 0.564 RESID 91 (G): CA 45.293 45.293 44.236 1.057 RESID 91 (G): H 8.551 8.551 8.080 0.471 RESID 92 (S): N 115.612 115.612 117.835 -2.223 RESID 92 (S): HA 4.407 4.407 4.219 0.188 RESID 92 (S): C 174.463 174.463 174.430 0.033 RESID 92 (S): CA 58.310 58.310 58.675 -0.365 RESID 92 (S): CB 63.616 63.616 63.563 0.053 RESID 92 (S): H 8.183 8.183 7.513 0.670 RESID 93 (Y): N 122.140 122.140 127.575 -5.435 RESID 93 (Y): HA 4.506 4.506 4.713 -0.207 RESID 93 (Y): C 175.659 175.659 175.455 0.204 RESID 93 (Y): CA 58.105 58.105 57.905 0.200 RESID 93 (Y): CB 38.291 38.291 40.045 -1.754 RESID 93 (Y): H 8.206 8.206 8.164 0.042 RESID 94 (L): N 123.025 123.025 122.176 0.849 RESID 94 (L): HA 4.199 4.199 4.727 -0.528 RESID 94 (L): C 177.037 177.037 176.121 0.916 RESID 94 (L): CA 54.945 54.945 54.436 0.509 RESID 94 (L): CB 42.166 42.166 45.480 -3.313 RESID 94 (L): H 8.007 8.007 8.313 -0.306 RESID 95 (E): N 120.848 120.848 118.833 2.015 RESID 95 (E): HA 4.116 4.116 4.499 -0.383 RESID 95 (E): C 176.268 176.268 174.976 1.292 RESID 95 (E): CA 56.713 56.713 55.858 0.855 RESID 95 (E): CB 30.046 30.046 31.330 -1.284 RESID 95 (E): H 8.141 8.141 8.456 -0.315 RESID 96 (H): N 119.288 119.288 124.024 -4.736 RESID 96 (H): HA 4.570 4.570 4.782 -0.212 RESID 96 (H): C 174.100 174.100 174.227 -0.127 RESID 96 (H): CA 55.839 55.839 56.152 -0.313 RESID 96 (H): CB 30.404 30.404 29.124 1.280 RESID 96 (H): H 8.144 8.144 8.889 -0.745 RESID 97 (H): N 125.622 125.622 118.912 6.710 RESID 97 (H): C 179.480 179.480 174.337 5.143 RESID 97 (H): CA 57.447 57.447 55.850 1.597 RESID 97 (H): CB 30.754 30.754 32.010 -1.256 RESID 97 (H): H 8.017 8.017 7.951 0.066 N HA C CA CB H RESID 3 (E): 3.073 -0.109 0.196 0.455 -0.236 0.515 RESID 4 (E): 4.100 -0.290 1.505 1.465 -0.078 0.700 RESID 5 (R): -1.159 -0.111 -0.496 0.360 0.158 -0.763 RESID 6 (K): 0.605 -0.128 0.503 0.531 0.798 -0.447 RESID 7 (K): -1.490 -0.075 0.407 -0.088 0.706 -0.130 RESID 8 (L): -0.556 0.084 0.197 -0.414 -0.338 -0.356 RESID 9 (L): 1.409 0.020 -0.179 0.400 -0.496 0.824 RESID 10 (E): -0.104 0.081 0.720 -0.057 0.093 -0.232 RESID 11 (K): -1.374 0.003 0.285 0.102 0.004 -0.118 RESID 12 (L): 0.131 -0.179 -0.584 0.003 0.351 0.950 RESID 13 (E): -1.446 -0.174 -1.364 0.533 0.492 0.466 RESID 14 (K): -1.343 0.095 -0.185 -0.283 -0.188 -0.319 RESID 15 (I): -0.466 0.074 0.218 0.127 0.406 0.398 RESID 16 (L): -2.668 0.080 0.728 -0.518 -0.541 0.547 RESID 17 (D): 2.291 -0.119 -0.849 0.137 -0.106 -0.007 RESID 18 (E): -0.576 -0.096 0.970 0.518 -0.564 0.249 RESID 19 (V): -0.968 -0.083 0.253 -0.621 -0.097 0.213 RESID 20 (T): 1.755 -0.214 -0.231 -0.556 0.149 0.035 RESID 21 (D): -1.034 -0.139 -0.969 -0.300 -0.124 0.346 RESID 22 (G): -0.612 ----- 0.298 0.249 ----- -0.013 RESID 23 (A): 0.948 -0.058 -0.652 0.469 -1.448 0.301 RESID 24 (P): ----- 0.050 0.682 0.144 -0.637 ----- RESID 25 (D): 0.824 0.019 0.760 0.426 -0.633 0.135 RESID 26 (E): -0.412 -0.029 -0.612 0.781 -0.165 0.822 RESID 27 (A): -2.649 0.209 -1.291 -1.028 1.729 -0.205 RESID 28 (R): -0.568 -0.236 -0.333 0.455 -0.672 -0.321 RESID 29 (E): -0.317 -0.139 -0.007 0.224 0.191 0.214 RESID 30 (R): -0.947 0.006 0.435 -0.219 -0.058 0.226 RESID 31 (I): 1.641 -0.093 -1.262 -1.421 -0.695 0.391 RESID 32 (E): 0.043 -0.136 0.204 -0.274 0.069 0.181 RESID 33 (K): -0.512 -0.050 -1.257 0.089 -0.418 -0.021 RESID 34 (L): -0.043 0.046 0.332 -0.436 -0.165 -0.307 RESID 35 (A): -2.296 0.061 0.227 -0.568 0.016 0.124 RESID 36 (K): 0.241 0.070 0.136 -0.547 -0.202 -0.116 RESID 37 (D): 0.158 0.212 0.697 0.264 -0.506 0.535 RESID 38 (V): -1.355 0.114 -1.051 -0.298 -0.266 0.267 RESID 39 (K): -0.730 -0.176 -0.277 0.206 -0.072 -0.077 RESID 40 (D): -1.149 0.028 -0.286 -0.687 0.201 0.452 RESID 41 (E): -0.090 0.096 -0.773 -1.146 0.174 -0.107 RESID 42 (L): 1.489 -0.014 0.406 0.501 0.569 -0.045 RESID 43 (E): 0.107 -0.051 0.165 0.330 -0.671 0.455 RESID 44 (E): 0.257 -0.078 0.194 0.055 -1.232 0.204 RESID 45 (G): 0.758 ----- -1.095 0.666 ----- 0.675 RESID 46 (D): 0.803 0.134 -1.300 -3.255 -0.402 0.254 RESID 47 (A): 4.401 0.441 -0.081 -0.663 2.212 0.577 RESID 48 (K): -2.647 -0.208 -0.881 0.885 -0.084 0.301 RESID 49 (N): -1.007 -0.200 0.176 0.377 0.688 -0.253 RESID 50 (M): -0.176 0.029 -0.134 -0.743 0.569 0.226 RESID 51 (I): 0.213 0.035 -0.335 -0.275 -0.084 0.409 RESID 52 (E): 1.402 -0.254 -1.027 0.780 -0.052 0.634 RESID 53 (K): -1.304 0.001 0.701 0.801 0.043 -0.361 RESID 54 (F): -0.690 -0.044 -0.095 0.080 0.070 -0.334 RESID 55 (R): 1.417 -0.082 0.219 0.625 2.682 0.575 RESID 56 (D): 0.502 -0.087 0.907 0.062 -1.077 0.720 RESID 57 (E): 0.939 0.035 0.920 0.544 -0.282 0.337 RESID 58 (M): -0.412 0.182 0.401 0.695 -0.193 0.078 RESID 59 (E): 0.734 0.034 0.164 0.127 -0.320 0.841 RESID 60 (Q): -1.533 -0.067 -0.674 -0.785 -0.636 0.110 RESID 61 (M): 2.381 -0.197 0.131 0.625 -0.199 0.015 RESID 62 (Y): -4.646 -0.061 -0.968 -0.873 -0.040 0.229 RESID 63 (K): -0.137 0.058 0.570 0.070 -0.171 -0.005 RESID 64 (D): -1.708 -0.009 0.624 0.277 -0.594 0.003 RESID 65 (A): -0.070 -0.088 5.864 0.707 -1.868 -0.041 RESID 66 (P): ----- -0.249 ----- 1.811 0.104 ----- RESID 67 (N): ----- -0.474 ----- 4.024 -1.037 ----- RESID 68 (A): ----- 0.091 0.940 -0.267 0.315 ----- RESID 69 (V): -0.086 -0.234 0.963 1.121 -0.108 -0.194 RESID 70 (M): 1.499 0.332 0.461 -2.310 -0.316 -0.132 RESID 71 (E): 0.128 0.294 0.235 0.376 0.603 0.459 RESID 72 (Q): -0.039 0.116 -0.234 -0.050 -0.469 0.096 RESID 73 (L): 1.466 -0.010 0.361 0.479 -0.100 0.343 RESID 74 (L): -0.225 0.073 -0.112 -0.473 -0.103 1.190 RESID 75 (E): 0.523 0.108 1.000 0.093 -0.193 -0.022 RESID 76 (E): -0.229 0.043 0.682 -0.104 -0.030 0.246 RESID 77 (I): 1.420 0.106 -0.850 -0.627 -0.706 0.787 RESID 78 (E): 1.460 0.075 0.743 -0.318 -0.444 0.290 RESID 79 (K): -0.151 -0.124 0.230 1.177 0.352 0.001 RESID 80 (L): -0.034 -0.049 0.034 0.393 0.059 0.143 RESID 81 (L): 0.242 0.035 0.836 -0.626 0.660 0.346 RESID 82 (K): 2.103 0.138 0.354 0.242 0.277 0.312 RESID 83 (K): 0.331 0.167 1.157 -0.949 -0.791 0.302 RESID 84 (A): 1.176 -0.363 1.553 1.796 -1.166 0.378 RESID 85 (G): -5.993 ----- -1.182 0.060 ----- -0.534 RESID 86 (S): -0.781 0.398 -1.637 -2.035 0.761 -0.807 RESID 87 (L): 2.392 0.070 0.287 -0.161 -0.531 0.149 RESID 88 (V): 3.181 0.502 -1.304 -2.749 2.108 0.270 RESID 89 (P): ----- 0.031 -0.334 -0.719 -0.176 ----- RESID 90 (R): 4.462 0.326 1.099 -0.700 1.511 0.224 RESID 91 (G): 2.701 ----- 0.564 1.057 ----- 0.471 RESID 92 (S): -2.223 0.188 0.033 -0.365 0.053 0.670 RESID 93 (Y): -5.435 -0.207 0.204 0.200 -1.754 0.042 RESID 94 (L): 0.849 -0.528 0.916 0.509 -3.313 -0.306 RESID 95 (E): 2.015 -0.383 1.292 0.855 -1.284 -0.315 RESID 96 (H): -4.736 -0.212 -0.127 -0.313 1.280 -0.745 RESID 97 (H): 6.710 ----- 5.143 1.597 -1.256 0.066 DATA CS_STAT_INFO N RMS: 1.976 ppm Count: 90 Average Difference: -0.068 +/- 1.986 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 99 Average Difference: 0.006 +/- 0.184 ppm DATA CS_STAT_INFO C RMS: 1.078 ppm Count: 94 Average Difference: -0.167 +/- 1.070 ppm DATA CS_STAT_INFO CA RMS: 0.922 ppm Count: 96 Average Difference: -0.027 +/- 0.927 ppm DATA CS_STAT_INFO CB RMS: 0.833 ppm Count: 92 Average Difference: 0.117 +/- 0.830 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 90 Average Difference: -0.163 +/- 0.386 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.316 4.316 4.448 -0.132 RESID 2 (Q): C 177.028 177.028 176.967 0.061 RESID 2 (Q): CA 56.800 56.800 55.775 1.025 RESID 2 (Q): CB 28.884 28.884 29.559 -0.675 RESID 3 (E): N 123.654 123.654 125.894 -2.240 RESID 3 (E): HA 4.077 4.077 3.967 0.110 RESID 3 (E): C 177.945 177.945 178.504 -0.559 RESID 3 (E): CA 59.110 59.110 59.104 0.006 RESID 3 (E): CB 29.343 29.343 29.675 -0.333 RESID 3 (E): H 8.995 8.995 9.063 -0.068 RESID 4 (E): N 119.237 119.237 120.509 -1.272 RESID 4 (E): HA 4.069 4.069 4.094 -0.025 RESID 4 (E): C 178.815 178.815 178.870 -0.055 RESID 4 (E): CA 59.152 59.152 59.412 -0.260 RESID 4 (E): CB 29.218 29.218 29.439 -0.221 RESID 4 (E): H 8.837 8.837 8.640 0.197 RESID 5 (R): N 120.052 120.052 118.139 1.913 RESID 5 (R): HA 3.951 3.951 4.132 -0.181 RESID 5 (R): C 177.324 177.324 178.900 -1.576 RESID 5 (R): CA 59.241 59.241 58.530 0.711 RESID 5 (R): CB 29.981 29.981 30.126 -0.145 RESID 5 (R): H 7.884 7.884 8.216 -0.332 RESID 6 (K): N 119.327 119.327 120.206 -0.879 RESID 6 (K): HA 3.980 3.980 4.102 -0.122 RESID 6 (K): C 178.939 178.939 178.259 0.680 RESID 6 (K): CA 59.332 59.332 58.394 0.938 RESID 6 (K): CB 32.154 32.154 32.168 -0.014 RESID 6 (K): H 7.998 7.998 8.088 -0.090 RESID 7 (K): N 117.908 117.908 119.966 -2.058 RESID 7 (K): HA 4.096 4.096 4.035 0.061 RESID 7 (K): C 179.332 179.332 178.744 0.588 RESID 7 (K): CA 58.767 58.767 59.340 -0.573 RESID 7 (K): CB 32.297 32.297 32.007 0.290 RESID 7 (K): H 7.917 7.917 7.902 0.015 RESID 8 (L): N 120.724 120.724 120.924 -0.200 RESID 8 (L): HA 4.049 4.049 3.996 0.053 RESID 8 (L): C 178.490 178.490 178.486 0.004 RESID 8 (L): CA 57.689 57.689 58.206 -0.517 RESID 8 (L): CB 41.605 41.605 41.889 -0.284 RESID 8 (L): H 7.686 7.686 7.472 0.214 RESID 9 (L): N 118.886 118.886 117.470 1.416 RESID 9 (L): HA 3.938 3.938 3.982 -0.044 RESID 9 (L): C 178.981 178.981 179.642 -0.661 RESID 9 (L): CA 57.958 57.958 57.274 0.684 RESID 9 (L): CB 40.842 40.842 40.483 0.360 RESID 9 (L): H 8.158 8.158 7.475 0.683 RESID 10 (E): N 119.000 119.000 119.809 -0.809 RESID 10 (E): HA 4.052 4.052 4.188 -0.136 RESID 10 (E): C 179.601 179.601 178.869 0.732 RESID 10 (E): CA 59.278 59.278 59.087 0.191 RESID 10 (E): CB 29.286 29.286 29.418 -0.132 RESID 10 (E): H 8.069 8.069 8.458 -0.389 RESID 11 (K): N 119.446 119.446 120.790 -1.344 RESID 11 (K): HA 4.083 4.083 4.091 -0.008 RESID 11 (K): C 178.971 178.971 178.740 0.231 RESID 11 (K): CA 58.772 58.772 58.603 0.169 RESID 11 (K): CB 31.996 31.996 31.798 0.198 RESID 11 (K): H 7.676 7.676 7.740 -0.064 RESID 12 (L): N 120.017 120.017 119.295 0.722 RESID 12 (L): HA 3.884 3.884 3.896 -0.012 RESID 12 (L): C 177.977 177.977 178.674 -0.697 RESID 12 (L): CA 57.725 57.725 58.012 -0.287 RESID 12 (L): CB 41.577 41.577 40.695 0.882 RESID 12 (L): H 8.378 8.378 7.596 0.782 RESID 13 (E): N 117.914 117.914 119.014 -1.100 RESID 13 (E): HA 3.696 3.696 3.802 -0.106 RESID 13 (E): C 177.934 177.934 178.749 -0.815 RESID 13 (E): CA 60.116 60.116 59.885 0.231 RESID 13 (E): CB 29.398 29.398 29.145 0.253 RESID 13 (E): H 8.458 8.458 7.712 0.746 RESID 14 (K): N 117.629 117.629 120.291 -2.662 RESID 14 (K): HA 4.135 4.135 4.014 0.121 RESID 14 (K): C 179.227 179.227 179.139 0.088 RESID 14 (K): CA 58.866 58.866 59.335 -0.469 RESID 14 (K): CB 32.127 32.127 32.407 -0.280 RESID 14 (K): H 7.365 7.365 7.767 -0.402 RESID 15 (I): N 119.583 119.583 119.982 -0.399 RESID 15 (I): HA 3.777 3.777 3.718 0.059 RESID 15 (I): C 178.009 178.009 178.407 -0.398 RESID 15 (I): CA 64.889 64.889 65.143 -0.254 RESID 15 (I): CB 38.200 38.200 37.943 0.258 RESID 15 (I): H 7.726 7.726 8.110 -0.384 RESID 16 (L): N 118.601 118.601 119.638 -1.037 RESID 16 (L): HA 3.853 3.853 3.908 -0.055 RESID 16 (L): C 179.729 179.729 179.075 0.654 RESID 16 (L): CA 57.842 57.842 58.008 -0.166 RESID 16 (L): CB 40.637 40.637 40.599 0.038 RESID 16 (L): H 8.372 8.372 8.117 0.255 RESID 17 (D): N 120.008 120.008 119.724 0.284 RESID 17 (D): HA 4.336 4.336 4.498 -0.162 RESID 17 (D): C 178.148 178.148 178.984 -0.836 RESID 17 (D): CA 57.289 57.289 57.036 0.253 RESID 17 (D): CB 40.268 40.268 40.304 -0.036 RESID 17 (D): H 8.192 8.192 8.369 -0.177 RESID 18 (E): N 119.362 119.362 119.612 -0.250 RESID 18 (E): HA 4.151 4.151 4.266 -0.115 RESID 18 (E): C 179.653 179.653 178.769 0.884 RESID 18 (E): CA 59.255 59.255 58.238 1.017 RESID 18 (E): CB 29.200 29.200 29.584 -0.384 RESID 18 (E): H 7.860 7.860 7.694 0.166 RESID 19 (V): N 118.483 118.483 118.433 0.050 RESID 19 (V): HA 3.826 3.826 3.899 -0.073 RESID 19 (V): C 177.496 177.496 177.256 0.240 RESID 19 (V): CA 64.897 64.897 65.666 -0.769 RESID 19 (V): CB 31.809 31.809 32.016 -0.207 RESID 19 (V): H 8.416 8.416 8.082 0.334 RESID 20 (T): N 112.904 112.904 112.064 0.840 RESID 20 (T): HA 3.856 3.856 4.162 -0.306 RESID 20 (T): C 175.894 175.894 176.377 -0.483 RESID 20 (T): CA 65.696 65.696 65.118 0.578 RESID 20 (T): CB 68.587 68.587 68.970 -0.383 RESID 20 (T): H 7.985 7.985 7.914 0.071 RESID 21 (D): N 120.510 120.510 121.125 -0.615 RESID 21 (D): HA 4.443 4.443 4.666 -0.223 RESID 21 (D): C 177.358 177.358 177.297 0.061 RESID 21 (D): CA 56.368 56.368 56.101 0.267 RESID 21 (D): CB 40.873 40.873 40.736 0.137 RESID 21 (D): H 7.935 7.935 7.820 0.115 RESID 22 (G): N 106.730 106.730 107.590 -0.860 RESID 22 (G): C 174.004 174.004 173.729 0.275 RESID 22 (G): CA 44.827 44.827 44.379 0.448 RESID 22 (G): H 7.939 7.939 7.687 0.252 RESID 23 (A): N 124.286 124.286 123.206 1.080 RESID 23 (A): HA 4.508 4.508 4.830 -0.322 RESID 23 (A): C 174.921 174.921 175.621 -0.700 RESID 23 (A): CA 50.351 50.351 49.307 1.044 RESID 23 (A): CB 17.504 17.504 19.676 -2.172 RESID 23 (A): H 7.531 7.531 7.266 0.265 RESID 24 (P): HA 4.563 4.563 4.520 0.043 RESID 24 (P): C 177.571 177.571 176.898 0.673 RESID 24 (P): CA 62.490 62.490 62.322 0.168 RESID 24 (P): CB 32.098 32.098 32.449 -0.351 RESID 25 (D): N 122.828 122.828 121.399 1.429 RESID 25 (D): HA 4.255 4.255 4.224 0.031 RESID 25 (D): C 178.298 178.298 178.590 -0.292 RESID 25 (D): CA 58.063 58.063 57.859 0.204 RESID 25 (D): CB 40.517 40.517 40.646 -0.129 RESID 25 (D): H 8.779 8.779 8.660 0.119 RESID 26 (E): N 117.055 117.055 118.877 -1.822 RESID 26 (E): HA 4.135 4.135 4.039 0.096 RESID 26 (E): C 177.454 177.454 178.768 -1.314 RESID 26 (E): CA 59.224 59.224 58.730 0.494 RESID 26 (E): CB 28.554 28.554 29.420 -0.866 RESID 26 (E): H 9.324 9.324 8.606 0.718 RESID 27 (A): N 120.789 120.789 121.756 -0.967 RESID 27 (A): HA 4.411 4.411 4.023 0.388 RESID 27 (A): C 178.065 178.065 178.853 -0.788 RESID 27 (A): CA 52.879 52.879 54.032 -1.153 RESID 27 (A): CB 19.896 19.896 18.234 1.662 RESID 27 (A): H 7.474 7.474 8.240 -0.766 RESID 28 (R): N 118.872 118.872 119.289 -0.417 RESID 28 (R): HA 3.675 3.675 3.992 -0.317 RESID 28 (R): C 177.550 177.550 177.875 -0.325 RESID 28 (R): CA 60.602 60.602 59.433 1.169 RESID 28 (R): CB 29.544 29.544 30.234 -0.690 RESID 28 (R): H 7.803 7.803 7.927 -0.124 RESID 29 (E): N 117.512 117.512 118.686 -1.174 RESID 29 (E): HA 4.042 4.042 3.995 0.047 RESID 29 (E): C 179.122 179.122 179.179 -0.057 RESID 29 (E): CA 59.607 59.607 59.469 0.138 RESID 29 (E): CB 29.241 29.241 28.967 0.274 RESID 29 (E): H 8.490 8.490 7.788 0.702 RESID 30 (R): N 119.240 119.240 118.464 0.776 RESID 30 (R): HA 4.134 4.134 4.094 0.040 RESID 30 (R): C 179.248 179.248 178.808 0.440 RESID 30 (R): CA 58.829 58.829 58.639 0.189 RESID 30 (R): CB 29.865 29.865 29.633 0.232 RESID 30 (R): H 7.789 7.789 7.733 0.056 RESID 31 (I): N 120.920 120.920 120.156 0.764 RESID 31 (I): HA 3.738 3.738 3.926 -0.188 RESID 31 (I): C 177.089 177.089 178.545 -1.456 RESID 31 (I): CA 63.818 63.818 64.739 -0.921 RESID 31 (I): CB 37.085 37.085 37.662 -0.577 RESID 31 (I): H 8.256 8.256 7.591 0.665 RESID 32 (E): N 120.281 120.281 119.618 0.663 RESID 32 (E): HA 3.936 3.936 3.996 -0.060 RESID 32 (E): C 179.429 179.429 179.168 0.261 RESID 32 (E): CA 59.559 59.559 59.580 -0.021 RESID 32 (E): CB 29.403 29.403 28.951 0.452 RESID 32 (E): H 8.697 8.697 8.442 0.255 RESID 33 (K): N 119.737 119.737 119.389 0.348 RESID 33 (K): HA 4.058 4.058 4.137 -0.079 RESID 33 (K): C 178.159 178.159 178.903 -0.744 RESID 33 (K): CA 59.411 59.411 59.147 0.265 RESID 33 (K): CB 32.050 32.050 32.631 -0.581 RESID 33 (K): H 7.764 7.764 7.404 0.360 RESID 34 (L): N 120.133 120.133 120.586 -0.453 RESID 34 (L): HA 4.232 4.232 4.527 -0.295 RESID 34 (L): C 178.629 178.629 178.669 -0.040 RESID 34 (L): CA 57.507 57.507 57.535 -0.028 RESID 34 (L): CB 41.797 41.797 41.947 -0.150 RESID 34 (L): H 7.790 7.790 8.161 -0.371 RESID 35 (A): N 119.492 119.492 120.206 -0.714 RESID 35 (A): HA 3.768 3.768 3.914 -0.146 RESID 35 (A): C 179.297 179.297 179.363 -0.066 RESID 35 (A): CA 55.023 55.023 55.212 -0.189 RESID 35 (A): CB 18.191 18.191 17.978 0.213 RESID 35 (A): H 8.634 8.634 8.193 0.441 RESID 36 (K): N 118.470 118.470 119.148 -0.678 RESID 36 (K): HA 3.931 3.931 3.973 -0.042 RESID 36 (K): C 178.223 178.223 178.413 -0.190 RESID 36 (K): CA 59.195 59.195 59.645 -0.451 RESID 36 (K): CB 32.055 32.055 32.263 -0.208 RESID 36 (K): H 7.704 7.704 7.723 -0.019 RESID 37 (D): N 120.075 120.075 119.550 0.525 RESID 37 (D): HA 4.403 4.403 4.586 -0.183 RESID 37 (D): C 179.334 179.334 179.014 0.320 RESID 37 (D): CA 57.181 57.181 57.102 0.079 RESID 37 (D): CB 39.977 39.977 40.387 -0.410 RESID 37 (D): H 8.203 8.203 7.782 0.421 RESID 38 (V): N 118.202 118.202 119.921 -1.719 RESID 38 (V): HA 3.623 3.623 3.648 -0.025 RESID 38 (V): C 177.017 177.017 177.816 -0.799 RESID 38 (V): CA 65.668 65.668 66.292 -0.624 RESID 38 (V): CB 31.237 31.237 31.051 0.186 RESID 38 (V): H 8.215 8.215 8.143 0.072 RESID 39 (K): N 119.236 119.236 119.709 -0.473 RESID 39 (K): HA 3.810 3.810 3.951 -0.141 RESID 39 (K): C 178.575 178.575 179.149 -0.574 RESID 39 (K): CA 59.713 59.713 59.702 0.011 RESID 39 (K): CB 32.091 32.091 31.938 0.153 RESID 39 (K): H 7.780 7.780 7.541 0.239 RESID 40 (D): N 118.227 118.227 120.221 -1.994 RESID 40 (D): HA 4.452 4.452 4.391 0.061 RESID 40 (D): C 178.137 178.137 178.616 -0.479 RESID 40 (D): CA 56.423 56.423 57.794 -1.371 RESID 40 (D): CB 40.410 40.410 40.659 -0.249 RESID 40 (D): H 8.273 8.273 8.129 0.144 RESID 41 (E): N 119.896 119.896 119.236 0.660 RESID 41 (E): HA 4.231 4.231 4.151 0.080 RESID 41 (E): C 177.849 177.849 179.087 -1.238 RESID 41 (E): CA 57.385 57.385 58.172 -0.787 RESID 41 (E): CB 29.731 29.731 29.659 0.072 RESID 41 (E): H 7.875 7.875 7.578 0.297 RESID 42 (L): N 119.906 119.906 120.309 -0.403 RESID 42 (L): HA 4.124 4.124 4.063 0.061 RESID 42 (L): C 178.276 178.276 179.147 -0.871 RESID 42 (L): CA 56.713 56.713 57.894 -1.181 RESID 42 (L): CB 42.148 42.148 41.848 0.300 RESID 42 (L): H 7.952 7.952 8.099 -0.147 RESID 43 (E): N 117.735 117.735 119.291 -1.556 RESID 43 (E): HA 4.135 4.135 4.028 0.107 RESID 43 (E): C 177.582 177.582 178.380 -0.798 RESID 43 (E): CA 58.804 58.804 58.825 -0.021 RESID 43 (E): CB 29.571 29.571 29.376 0.195 RESID 43 (E): H 8.020 8.020 7.667 0.353 RESID 44 (E): N 116.308 116.308 116.217 0.091 RESID 44 (E): HA 4.416 4.416 4.288 0.128 RESID 44 (E): C 177.133 177.133 177.400 -0.267 RESID 44 (E): CA 56.448 56.448 56.334 0.114 RESID 44 (E): CB 31.114 31.114 30.522 0.592 RESID 44 (E): H 8.128 8.128 7.902 0.226 RESID 45 (G): N 109.450 109.450 108.470 0.980 RESID 45 (G): C 173.685 173.685 173.212 0.473 RESID 45 (G): CA 45.374 45.374 44.723 0.651 RESID 45 (G): H 8.156 8.156 8.009 0.147 RESID 46 (D): N 120.995 120.995 124.416 -3.421 RESID 46 (D): HA 4.688 4.688 4.586 0.102 RESID 46 (D): C 176.375 176.375 175.704 0.671 RESID 46 (D): CA 53.625 53.625 53.865 -0.240 RESID 46 (D): CB 41.207 41.207 39.788 1.419 RESID 46 (D): H 8.467 8.467 8.207 0.260 RESID 47 (A): N 124.626 124.626 126.652 -2.026 RESID 47 (A): HA 4.123 4.123 4.421 -0.298 RESID 47 (A): C 178.084 178.084 177.404 0.680 RESID 47 (A): CA 53.941 53.941 51.067 2.874 RESID 47 (A): CB 18.984 18.984 20.266 -1.282 RESID 47 (A): H 8.483 8.483 8.479 0.004 RESID 48 (K): N 118.214 118.214 121.192 -2.978 RESID 48 (K): HA 3.801 3.801 3.951 -0.150 RESID 48 (K): C 177.582 177.582 178.009 -0.427 RESID 48 (K): CA 60.112 60.112 59.590 0.522 RESID 48 (K): CB 32.160 32.160 32.359 -0.199 RESID 48 (K): H 8.349 8.349 8.203 0.146 RESID 49 (N): N 116.387 116.387 116.473 -0.086 RESID 49 (N): HA 4.508 4.508 4.752 -0.244 RESID 49 (N): C 177.753 177.753 177.610 0.143 RESID 49 (N): CA 55.981 55.981 55.995 -0.014 RESID 49 (N): CB 38.365 38.365 37.860 0.505 RESID 49 (N): H 8.184 8.184 8.633 -0.449 RESID 50 (M): N 118.627 118.627 117.461 1.166 RESID 50 (M): HA 4.335 4.335 4.287 0.048 RESID 50 (M): C 178.683 178.683 178.334 0.349 RESID 50 (M): CA 57.203 57.203 57.689 -0.486 RESID 50 (M): CB 32.289 32.289 31.455 0.834 RESID 50 (M): H 8.189 8.189 8.032 0.157 RESID 51 (I): N 120.778 120.778 119.880 0.898 RESID 51 (I): HA 3.693 3.693 3.701 -0.008 RESID 51 (I): C 177.667 177.667 177.998 -0.331 RESID 51 (I): CA 65.364 65.364 65.310 0.054 RESID 51 (I): CB 37.284 37.284 37.276 0.008 RESID 51 (I): H 8.475 8.475 7.720 0.755 RESID 52 (E): N 120.715 120.715 120.106 0.609 RESID 52 (E): HA 3.839 3.839 4.043 -0.204 RESID 52 (E): C 178.201 178.201 179.074 -0.873 RESID 52 (E): CA 60.127 60.127 59.797 0.330 RESID 52 (E): CB 29.246 29.246 29.563 -0.317 RESID 52 (E): H 8.372 8.372 7.842 0.530 RESID 53 (K): N 118.426 118.426 118.477 -0.051 RESID 53 (K): HA 4.130 4.130 4.200 -0.070 RESID 53 (K): C 179.163 179.163 178.518 0.645 RESID 53 (K): CA 59.087 59.087 58.423 0.664 RESID 53 (K): CB 32.150 32.150 31.855 0.295 RESID 53 (K): H 7.766 7.766 8.252 -0.486 RESID 54 (F): N 120.522 120.522 122.544 -2.022 RESID 54 (F): HA 4.102 4.102 4.173 -0.071 RESID 54 (F): C 176.920 176.920 176.921 -0.001 RESID 54 (F): CA 61.537 61.537 61.421 0.116 RESID 54 (F): CB 39.412 39.412 39.605 -0.193 RESID 54 (F): H 7.990 7.990 8.120 -0.130 RESID 55 (R): N 120.870 120.870 119.884 0.986 RESID 55 (R): HA 3.826 3.826 3.883 -0.057 RESID 55 (R): C 178.383 178.383 177.992 0.391 RESID 55 (R): CA 59.960 59.960 59.969 -0.009 RESID 55 (R): CB 32.115 32.115 29.841 2.274 RESID 55 (R): H 8.774 8.774 8.042 0.732 RESID 56 (D): N 119.776 119.776 118.407 1.369 RESID 56 (D): HA 4.327 4.327 4.350 -0.023 RESID 56 (D): C 179.398 179.398 178.162 1.236 RESID 56 (D): CA 57.556 57.556 57.510 0.046 RESID 56 (D): CB 39.817 39.817 40.667 -0.850 RESID 56 (D): H 8.491 8.491 7.726 0.765 RESID 57 (E): N 120.418 120.418 119.364 1.054 RESID 57 (E): HA 4.053 4.053 3.987 0.066 RESID 57 (E): C 179.708 179.708 178.670 1.038 RESID 57 (E): CA 58.894 58.894 58.748 0.146 RESID 57 (E): CB 29.376 29.376 29.372 0.004 RESID 57 (E): H 7.894 7.894 7.479 0.415 RESID 58 (M): N 119.674 119.674 119.819 -0.145 RESID 58 (M): HA 4.090 4.090 3.999 0.091 RESID 58 (M): C 178.137 178.137 177.920 0.217 RESID 58 (M): CA 58.568 58.568 57.518 1.050 RESID 58 (M): CB 31.846 31.846 32.183 -0.337 RESID 58 (M): H 8.352 8.352 7.981 0.371 RESID 59 (E): N 119.770 119.770 119.087 0.683 RESID 59 (E): HA 3.950 3.950 4.025 -0.075 RESID 59 (E): C 178.939 178.939 179.048 -0.109 RESID 59 (E): CA 59.744 59.744 59.715 0.028 RESID 59 (E): CB 29.177 29.177 29.512 -0.335 RESID 59 (E): H 8.717 8.717 8.167 0.550 RESID 60 (Q): N 117.895 117.895 117.944 -0.049 RESID 60 (Q): HA 3.971 3.971 4.067 -0.096 RESID 60 (Q): C 178.052 178.052 178.861 -0.809 RESID 60 (Q): CA 58.254 58.254 58.336 -0.081 RESID 60 (Q): CB 28.118 28.118 28.299 -0.181 RESID 60 (Q): H 7.613 7.613 7.633 -0.020 RESID 61 (M): N 118.464 118.464 118.655 -0.191 RESID 61 (M): HA 4.080 4.080 4.166 -0.086 RESID 61 (M): C 178.545 178.545 178.503 0.042 RESID 61 (M): CA 58.972 58.972 59.064 -0.092 RESID 61 (M): CB 32.309 32.309 32.784 -0.475 RESID 61 (M): H 7.943 7.943 7.747 0.196 RESID 62 (Y): N 119.118 119.118 121.527 -2.409 RESID 62 (Y): HA 4.160 4.160 4.314 -0.154 RESID 62 (Y): C 176.118 176.118 176.773 -0.655 RESID 62 (Y): CA 60.251 60.251 61.005 -0.754 RESID 62 (Y): CB 38.389 38.389 38.454 -0.065 RESID 62 (Y): H 8.313 8.313 8.144 0.169 RESID 63 (K): N 117.899 117.899 118.184 -0.285 RESID 63 (K): HA 3.796 3.796 3.771 0.025 RESID 63 (K): C 178.470 178.470 177.860 0.610 RESID 63 (K): CA 58.802 58.802 58.371 0.431 RESID 63 (K): CB 32.018 32.018 32.235 -0.217 RESID 63 (K): H 7.806 7.806 7.743 0.063 RESID 64 (D): N 116.931 116.931 118.905 -1.974 RESID 64 (D): HA 4.485 4.485 4.480 0.005 RESID 64 (D): C 176.460 176.460 175.897 0.563 RESID 64 (D): CA 55.640 55.640 55.202 0.438 RESID 64 (D): CB 41.196 41.196 41.736 -0.540 RESID 64 (D): H 7.771 7.771 7.874 -0.103 RESID 65 (A): N 121.417 121.417 121.464 -0.047 RESID 65 (A): HA 4.592 4.592 4.695 -0.103 RESID 65 (A): C 180.460 180.460 174.632 5.828 RESID 65 (A): CA 50.223 50.223 49.511 0.712 RESID 65 (A): CB 18.275 18.275 19.622 -1.347 RESID 65 (A): H 7.536 7.536 7.517 0.019 RESID 66 (P): HA 3.972 3.972 4.264 -0.292 RESID 66 (P): CA 64.059 64.059 62.384 1.675 RESID 66 (P): CB 31.377 31.377 30.516 0.861 RESID 67 (N): HA 4.450 4.450 4.573 -0.123 RESID 67 (N): CA 56.342 56.342 54.372 1.970 RESID 67 (N): CB 40.583 40.583 39.110 1.473 RESID 68 (A): HA 4.287 4.287 4.432 -0.145 RESID 68 (A): C 180.039 180.039 178.053 1.986 RESID 68 (A): CA 54.958 54.958 52.446 2.512 RESID 68 (A): CB 18.837 18.837 18.728 0.109 RESID 69 (V): N 119.699 119.699 121.485 -1.786 RESID 69 (V): HA 3.809 3.809 4.055 -0.246 RESID 69 (V): C 178.578 178.578 178.220 0.358 RESID 69 (V): CA 65.910 65.910 64.559 1.351 RESID 69 (V): CB 31.321 31.321 31.571 -0.250 RESID 69 (V): H 7.968 7.968 8.442 -0.474 RESID 70 (M): N 119.158 119.158 119.483 -0.325 RESID 70 (M): HA 4.411 4.411 4.007 0.404 RESID 70 (M): C 177.858 177.858 177.462 0.396 RESID 70 (M): CA 56.540 56.540 58.776 -2.236 RESID 70 (M): CB 31.927 31.927 32.147 -0.220 RESID 70 (M): H 8.195 8.195 8.317 -0.122 RESID 71 (E): N 119.109 119.109 118.966 0.143 RESID 71 (E): HA 3.522 3.522 3.267 0.255 RESID 71 (E): C 178.949 178.949 178.515 0.434 RESID 71 (E): CA 59.801 59.801 59.555 0.246 RESID 71 (E): CB 29.687 29.687 29.010 0.677 RESID 71 (E): H 8.122 8.122 7.728 0.394 RESID 72 (Q): N 118.471 118.471 117.708 0.763 RESID 72 (Q): HA 4.122 4.122 4.028 0.094 RESID 72 (Q): C 178.597 178.597 178.649 -0.052 RESID 72 (Q): CA 58.515 58.515 58.451 0.064 RESID 72 (Q): CB 28.111 28.111 28.572 -0.461 RESID 72 (Q): H 7.662 7.662 7.484 0.178 RESID 73 (L): N 120.880 120.880 120.344 0.536 RESID 73 (L): HA 4.044 4.044 4.081 -0.037 RESID 73 (L): C 178.992 178.992 179.097 -0.105 RESID 73 (L): CA 58.047 58.047 57.529 0.518 RESID 73 (L): CB 41.377 41.377 41.640 -0.263 RESID 73 (L): H 8.170 8.170 7.657 0.513 RESID 74 (L): N 119.628 119.628 119.368 0.260 RESID 74 (L): HA 3.952 3.952 3.850 0.102 RESID 74 (L): C 179.088 179.088 179.032 0.056 RESID 74 (L): CA 57.774 57.774 58.570 -0.796 RESID 74 (L): CB 41.067 41.067 41.131 -0.064 RESID 74 (L): H 8.396 8.396 7.614 0.782 RESID 75 (E): N 119.588 119.588 119.253 0.335 RESID 75 (E): HA 4.045 4.045 3.908 0.137 RESID 75 (E): C 179.772 179.772 178.942 0.830 RESID 75 (E): CA 59.261 59.261 59.687 -0.426 RESID 75 (E): CB 28.867 28.867 29.434 -0.567 RESID 75 (E): H 7.622 7.622 7.723 -0.101 RESID 76 (E): N 118.750 118.750 119.328 -0.578 RESID 76 (E): HA 4.089 4.089 4.045 0.044 RESID 76 (E): C 180.103 180.103 179.301 0.802 RESID 76 (E): CA 59.109 59.109 59.199 -0.090 RESID 76 (E): CB 29.365 29.365 29.585 -0.220 RESID 76 (E): H 8.127 8.127 7.808 0.319 RESID 77 (I): N 121.044 121.044 119.966 1.078 RESID 77 (I): HA 3.824 3.824 3.649 0.175 RESID 77 (I): C 177.219 177.219 177.969 -0.750 RESID 77 (I): CA 64.546 64.546 65.362 -0.816 RESID 77 (I): CB 37.147 37.147 37.776 -0.629 RESID 77 (I): H 8.715 8.715 7.933 0.782 RESID 78 (E): N 121.847 121.847 120.376 1.471 RESID 78 (E): HA 4.042 4.042 3.989 0.053 RESID 78 (E): C 179.644 179.644 178.986 0.658 RESID 78 (E): CA 59.486 59.486 59.924 -0.438 RESID 78 (E): CB 28.986 28.986 29.495 -0.510 RESID 78 (E): H 8.161 8.161 7.799 0.362 RESID 79 (K): N 118.842 118.842 119.393 -0.551 RESID 79 (K): HA 3.962 3.962 4.083 -0.121 RESID 79 (K): C 179.729 179.729 179.510 0.219 RESID 79 (K): CA 59.741 59.741 58.735 1.006 RESID 79 (K): CB 32.430 32.430 32.045 0.385 RESID 79 (K): H 7.756 7.756 7.937 -0.181 RESID 80 (L): N 120.440 120.440 119.783 0.657 RESID 80 (L): HA 4.053 4.053 4.219 -0.166 RESID 80 (L): C 178.939 178.939 179.248 -0.309 RESID 80 (L): CA 57.955 57.955 56.802 1.153 RESID 80 (L): CB 41.676 41.676 41.030 0.646 RESID 80 (L): H 7.805 7.805 8.022 -0.217 RESID 81 (L): N 119.519 119.519 120.940 -1.421 RESID 81 (L): HA 3.955 3.955 3.980 -0.025 RESID 81 (L): C 179.366 179.366 178.759 0.607 RESID 81 (L): CA 57.776 57.776 57.753 0.023 RESID 81 (L): CB 41.617 41.617 41.911 -0.294 RESID 81 (L): H 8.423 8.423 8.122 0.301 RESID 82 (K): N 119.070 119.070 118.045 1.025 RESID 82 (K): HA 4.131 4.131 4.052 0.079 RESID 82 (K): C 179.237 179.237 178.719 0.518 RESID 82 (K): CA 58.872 58.872 58.875 -0.003 RESID 82 (K): CB 32.212 32.212 32.407 -0.195 RESID 82 (K): H 7.804 7.804 7.828 -0.024 RESID 83 (K): N 119.647 119.647 118.527 1.120 RESID 83 (K): HA 4.241 4.241 4.087 0.154 RESID 83 (K): C 178.234 178.234 177.435 0.799 RESID 83 (K): CA 57.328 57.328 58.310 -0.982 RESID 83 (K): CB 32.189 32.189 32.462 -0.273 RESID 83 (K): H 7.737 7.737 7.858 -0.121 RESID 84 (A): N 122.121 122.121 119.883 2.238 RESID 84 (A): HA 4.070 4.070 4.321 -0.251 RESID 84 (A): C 179.003 179.003 177.682 1.321 RESID 84 (A): CA 53.922 53.922 51.779 2.143 RESID 84 (A): CB 18.175 18.175 18.918 -0.743 RESID 84 (A): H 8.259 8.259 7.600 0.659 RESID 85 (G): N 105.518 105.518 107.943 -2.425 RESID 85 (G): C 174.759 174.759 173.899 0.860 RESID 85 (G): CA 45.737 45.737 44.913 0.823 RESID 85 (G): H 8.191 8.191 7.611 0.580 RESID 86 (S): N 114.680 114.680 121.699 -7.019 RESID 86 (S): HA 4.512 4.512 4.468 0.044 RESID 86 (S): C 174.452 174.452 175.115 -0.663 RESID 86 (S): CA 58.641 58.641 59.046 -0.405 RESID 86 (S): CB 63.751 63.751 63.763 -0.012 RESID 86 (S): H 7.884 7.884 7.938 -0.054 RESID 87 (L): N 122.300 122.300 123.228 -0.928 RESID 87 (L): HA 4.332 4.332 3.922 0.410 RESID 87 (L): C 176.845 176.845 176.137 0.708 RESID 87 (L): CA 54.992 54.992 57.118 -2.126 RESID 87 (L): CB 41.924 41.924 40.577 1.347 RESID 87 (L): H 7.806 7.806 8.725 -0.919 RESID 88 (V): N 120.869 120.869 117.277 3.592 RESID 88 (V): HA 4.387 4.387 4.249 0.138 RESID 88 (V): C 174.367 174.367 174.977 -0.610 RESID 88 (V): CA 59.756 59.756 61.156 -1.400 RESID 88 (V): CB 32.378 32.378 32.243 0.135 RESID 88 (V): H 7.849 7.849 7.719 0.130 RESID 89 (P): HA 4.412 4.412 4.520 -0.108 RESID 89 (P): C 176.898 176.898 175.703 1.195 RESID 89 (P): CA 62.929 62.929 63.793 -0.864 RESID 89 (P): CB 31.926 31.926 32.347 -0.421 RESID 90 (R): N 121.893 121.893 117.577 4.316 RESID 90 (R): HA 4.291 4.291 4.343 -0.052 RESID 90 (R): C 177.081 177.081 174.674 2.407 RESID 90 (R): CA 56.325 56.325 56.594 -0.269 RESID 90 (R): CB 30.554 30.554 31.874 -1.320 RESID 90 (R): H 8.528 8.528 7.772 0.756 RESID 91 (G): N 109.932 109.932 108.747 1.185 RESID 91 (G): C 174.324 174.324 172.810 1.514 RESID 91 (G): CA 45.293 45.293 44.687 0.606 RESID 91 (G): H 8.551 8.551 8.103 0.448 RESID 92 (S): N 115.612 115.612 118.919 -3.307 RESID 92 (S): HA 4.407 4.407 4.590 -0.183 RESID 92 (S): C 174.463 174.463 174.877 -0.414 RESID 92 (S): CA 58.310 58.310 56.849 1.461 RESID 92 (S): CB 63.616 63.616 64.562 -0.946 RESID 92 (S): H 8.183 8.183 8.015 0.168 RESID 93 (Y): N 122.140 122.140 124.010 -1.870 RESID 93 (Y): HA 4.506 4.506 4.287 0.219 RESID 93 (Y): C 175.659 175.659 176.089 -0.430 RESID 93 (Y): CA 58.105 58.105 59.669 -1.563 RESID 93 (Y): CB 38.291 38.291 38.863 -0.572 RESID 93 (Y): H 8.206 8.206 8.627 -0.421 RESID 94 (L): N 123.025 123.025 120.207 2.818 RESID 94 (L): HA 4.199 4.199 4.168 0.031 RESID 94 (L): C 177.037 177.037 176.395 0.642 RESID 94 (L): CA 54.945 54.945 54.946 -0.001 RESID 94 (L): CB 42.166 42.166 41.792 0.374 RESID 94 (L): H 8.007 8.007 7.576 0.431 RESID 95 (E): N 120.848 120.848 122.863 -2.015 RESID 95 (E): HA 4.116 4.116 3.822 0.294 RESID 95 (E): C 176.268 176.268 174.833 1.435 RESID 95 (E): CA 56.713 56.713 56.960 -0.247 RESID 95 (E): CB 30.046 30.046 29.261 0.785 RESID 95 (E): H 8.141 8.141 8.812 -0.671 RESID 96 (H): N 119.288 119.288 123.077 -3.789 RESID 96 (H): HA 4.570 4.570 4.848 -0.278 RESID 96 (H): C 174.100 174.100 174.705 -0.605 RESID 96 (H): CA 55.839 55.839 54.363 1.476 RESID 96 (H): CB 30.404 30.404 28.853 1.551 RESID 96 (H): H 8.144 8.144 8.524 -0.380 RESID 97 (H): N 125.622 125.622 119.485 6.137 RESID 97 (H): C 179.480 179.480 174.742 4.738 RESID 97 (H): CA 57.447 57.447 55.943 1.504 RESID 97 (H): CB 30.754 30.754 29.687 1.067 RESID 97 (H): H 8.017 8.017 7.802 0.215 N HA C CA CB H RESID 3 (E): -2.240 0.110 -0.559 0.006 -0.333 -0.068 RESID 4 (E): -1.272 -0.025 -0.055 -0.260 -0.221 0.197 RESID 5 (R): 1.913 -0.181 -1.576 0.711 -0.145 -0.332 RESID 6 (K): -0.879 -0.122 0.680 0.938 -0.014 -0.090 RESID 7 (K): -2.058 0.061 0.588 -0.573 0.290 0.015 RESID 8 (L): -0.200 0.053 0.004 -0.517 -0.284 0.214 RESID 9 (L): 1.416 -0.044 -0.661 0.684 0.360 0.683 RESID 10 (E): -0.809 -0.136 0.732 0.191 -0.132 -0.389 RESID 11 (K): -1.344 -0.008 0.231 0.169 0.198 -0.064 RESID 12 (L): 0.722 -0.012 -0.697 -0.287 0.882 0.782 RESID 13 (E): -1.100 -0.106 -0.815 0.231 0.253 0.746 RESID 14 (K): -2.662 0.121 0.088 -0.469 -0.280 -0.402 RESID 15 (I): -0.399 0.059 -0.398 -0.254 0.258 -0.384 RESID 16 (L): -1.037 -0.055 0.654 -0.166 0.038 0.255 RESID 17 (D): 0.284 -0.162 -0.836 0.253 -0.036 -0.177 RESID 18 (E): -0.250 -0.115 0.884 1.017 -0.384 0.166 RESID 19 (V): 0.050 -0.073 0.240 -0.769 -0.207 0.334 RESID 20 (T): 0.840 -0.306 -0.483 0.578 -0.383 0.071 RESID 21 (D): -0.615 -0.223 0.061 0.267 0.137 0.115 RESID 22 (G): -0.860 ----- 0.275 0.448 ----- 0.252 RESID 23 (A): 1.080 -0.322 -0.700 1.044 -2.172 0.265 RESID 24 (P): ----- 0.043 0.673 0.168 -0.351 ----- RESID 25 (D): 1.429 0.031 -0.292 0.204 -0.129 0.119 RESID 26 (E): -1.822 0.096 -1.314 0.494 -0.866 0.718 RESID 27 (A): -0.967 0.388 -0.788 -1.153 1.662 -0.766 RESID 28 (R): -0.417 -0.317 -0.325 1.169 -0.690 -0.124 RESID 29 (E): -1.174 0.047 -0.057 0.138 0.274 0.702 RESID 30 (R): 0.776 0.040 0.440 0.189 0.232 0.056 RESID 31 (I): 0.764 -0.188 -1.456 -0.921 -0.577 0.665 RESID 32 (E): 0.663 -0.060 0.261 -0.021 0.452 0.255 RESID 33 (K): 0.348 -0.079 -0.744 0.265 -0.581 0.360 RESID 34 (L): -0.453 -0.295 -0.040 -0.028 -0.150 -0.371 RESID 35 (A): -0.714 -0.146 -0.066 -0.189 0.213 0.441 RESID 36 (K): -0.678 -0.042 -0.190 -0.451 -0.208 -0.019 RESID 37 (D): 0.525 -0.183 0.320 0.079 -0.410 0.421 RESID 38 (V): -1.719 -0.025 -0.799 -0.624 0.186 0.072 RESID 39 (K): -0.473 -0.141 -0.574 0.011 0.153 0.239 RESID 40 (D): -1.994 0.061 -0.479 -1.371 -0.249 0.144 RESID 41 (E): 0.660 0.080 -1.238 -0.787 0.072 0.297 RESID 42 (L): -0.403 0.061 -0.871 -1.181 0.300 -0.147 RESID 43 (E): -1.556 0.107 -0.798 -0.021 0.195 0.353 RESID 44 (E): 0.091 0.128 -0.267 0.114 0.592 0.226 RESID 45 (G): 0.980 ----- 0.473 0.651 ----- 0.147 RESID 46 (D): -3.421 0.102 0.671 -0.240 1.419 0.260 RESID 47 (A): -2.026 -0.298 0.680 2.874 -1.282 0.004 RESID 48 (K): -2.978 -0.150 -0.427 0.522 -0.199 0.146 RESID 49 (N): -0.086 -0.244 0.143 -0.014 0.505 -0.449 RESID 50 (M): 1.166 0.048 0.349 -0.486 0.834 0.157 RESID 51 (I): 0.898 -0.008 -0.331 0.054 0.008 0.755 RESID 52 (E): 0.609 -0.204 -0.873 0.330 -0.317 0.530 RESID 53 (K): -0.051 -0.070 0.645 0.664 0.295 -0.486 RESID 54 (F): -2.022 -0.071 -0.001 0.116 -0.193 -0.130 RESID 55 (R): 0.986 -0.057 0.391 -0.009 2.274 0.732 RESID 56 (D): 1.369 -0.023 1.236 0.046 -0.850 0.765 RESID 57 (E): 1.054 0.066 1.038 0.146 0.004 0.415 RESID 58 (M): -0.145 0.091 0.217 1.050 -0.337 0.371 RESID 59 (E): 0.683 -0.075 -0.109 0.028 -0.335 0.550 RESID 60 (Q): -0.049 -0.096 -0.809 -0.081 -0.181 -0.020 RESID 61 (M): -0.191 -0.086 0.042 -0.092 -0.475 0.196 RESID 62 (Y): -2.409 -0.154 -0.655 -0.754 -0.065 0.169 RESID 63 (K): -0.285 0.025 0.610 0.431 -0.217 0.063 RESID 64 (D): -1.974 0.005 0.563 0.438 -0.540 -0.103 RESID 65 (A): -0.047 -0.103 5.828 0.712 -1.347 0.019 RESID 66 (P): ----- -0.292 ----- 1.675 0.861 ----- RESID 67 (N): ----- -0.123 ----- 1.970 1.473 ----- RESID 68 (A): ----- -0.145 1.986 2.512 0.109 ----- RESID 69 (V): -1.786 -0.246 0.358 1.351 -0.250 -0.474 RESID 70 (M): -0.325 0.404 0.396 -2.236 -0.220 -0.122 RESID 71 (E): 0.143 0.255 0.434 0.246 0.677 0.394 RESID 72 (Q): 0.763 0.094 -0.052 0.064 -0.461 0.178 RESID 73 (L): 0.536 -0.037 -0.105 0.518 -0.263 0.513 RESID 74 (L): 0.260 0.102 0.056 -0.796 -0.064 0.782 RESID 75 (E): 0.335 0.137 0.830 -0.426 -0.567 -0.101 RESID 76 (E): -0.578 0.044 0.802 -0.090 -0.220 0.319 RESID 77 (I): 1.078 0.175 -0.750 -0.816 -0.629 0.782 RESID 78 (E): 1.471 0.053 0.658 -0.438 -0.510 0.362 RESID 79 (K): -0.551 -0.121 0.219 1.006 0.385 -0.181 RESID 80 (L): 0.657 -0.166 -0.309 1.153 0.646 -0.217 RESID 81 (L): -1.421 -0.025 0.607 0.023 -0.294 0.301 RESID 82 (K): 1.025 0.079 0.518 -0.003 -0.195 -0.024 RESID 83 (K): 1.120 0.154 0.799 -0.982 -0.273 -0.121 RESID 84 (A): 2.238 -0.251 1.321 2.143 -0.743 0.659 RESID 85 (G): -2.425 ----- 0.860 0.823 ----- 0.580 RESID 86 (S): -7.019 0.044 -0.663 -0.405 -0.012 -0.054 RESID 87 (L): -0.928 0.410 0.708 -2.126 1.347 -0.919 RESID 88 (V): 3.592 0.138 -0.610 -1.400 0.135 0.130 RESID 89 (P): ----- -0.108 1.195 -0.864 -0.421 ----- RESID 90 (R): 4.316 -0.052 2.407 -0.269 -1.320 0.756 RESID 91 (G): 1.185 ----- 1.514 0.606 ----- 0.448 RESID 92 (S): -3.307 -0.183 -0.414 1.461 -0.946 0.168 RESID 93 (Y): -1.870 0.219 -0.430 -1.563 -0.572 -0.421 RESID 94 (L): 2.818 0.031 0.642 -0.001 0.374 0.431 RESID 95 (E): -2.015 0.294 1.435 -0.247 0.785 -0.671 RESID 96 (H): -3.789 -0.278 -0.605 1.476 1.551 -0.380 RESID 97 (H): 6.137 ----- 4.738 1.504 1.067 0.215 DATA CS_STAT_INFO N RMS: 1.783 ppm Count: 90 Average Difference: 0.253 +/- 1.775 ppm DATA CS_STAT_INFO HA RMS: 0.173 ppm Count: 99 Average Difference: 0.016 +/- 0.173 ppm DATA CS_STAT_INFO C RMS: 1.069 ppm Count: 94 Average Difference: -0.184 +/- 1.059 ppm DATA CS_STAT_INFO CA RMS: 0.888 ppm Count: 96 Average Difference: -0.131 +/- 0.883 ppm DATA CS_STAT_INFO CB RMS: 0.675 ppm Count: 92 Average Difference: 0.025 +/- 0.678 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 90 Average Difference: -0.147 +/- 0.381 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.316 4.316 4.289 0.027 RESID 2 (Q): C 177.028 177.028 177.145 -0.117 RESID 2 (Q): CA 56.800 56.800 55.913 0.887 RESID 2 (Q): CB 28.884 28.884 29.552 -0.668 RESID 3 (E): N 123.654 123.654 123.059 0.595 RESID 3 (E): HA 4.077 4.077 3.905 0.172 RESID 3 (E): C 177.945 177.945 178.487 -0.542 RESID 3 (E): CA 59.110 59.110 59.224 -0.114 RESID 3 (E): CB 29.343 29.343 29.644 -0.301 RESID 3 (E): H 8.995 8.995 8.966 0.029 RESID 4 (E): N 119.237 119.237 118.055 1.182 RESID 4 (E): HA 4.069 4.069 3.957 0.112 RESID 4 (E): C 178.815 178.815 178.654 0.161 RESID 4 (E): CA 59.152 59.152 59.041 0.111 RESID 4 (E): CB 29.218 29.218 28.786 0.432 RESID 4 (E): H 8.837 8.837 8.907 -0.070 RESID 5 (R): N 120.052 120.052 120.176 -0.124 RESID 5 (R): HA 3.951 3.951 4.160 -0.209 RESID 5 (R): C 177.324 177.324 178.623 -1.299 RESID 5 (R): CA 59.241 59.241 58.498 0.743 RESID 5 (R): CB 29.981 29.981 30.263 -0.282 RESID 5 (R): H 7.884 7.884 7.588 0.296 RESID 6 (K): N 119.327 119.327 119.910 -0.583 RESID 6 (K): HA 3.980 3.980 4.085 -0.105 RESID 6 (K): C 178.939 178.939 178.709 0.230 RESID 6 (K): CA 59.332 59.332 58.578 0.754 RESID 6 (K): CB 32.154 32.154 31.914 0.240 RESID 6 (K): H 7.998 7.998 7.667 0.331 RESID 7 (K): N 117.908 117.908 119.444 -1.536 RESID 7 (K): HA 4.096 4.096 4.235 -0.139 RESID 7 (K): C 179.332 179.332 179.244 0.088 RESID 7 (K): CA 58.767 58.767 59.137 -0.370 RESID 7 (K): CB 32.297 32.297 32.150 0.147 RESID 7 (K): H 7.917 7.917 8.106 -0.189 RESID 8 (L): N 120.724 120.724 120.901 -0.177 RESID 8 (L): HA 4.049 4.049 4.040 0.009 RESID 8 (L): C 178.490 178.490 178.126 0.364 RESID 8 (L): CA 57.689 57.689 57.869 -0.180 RESID 8 (L): CB 41.605 41.605 41.789 -0.184 RESID 8 (L): H 7.686 7.686 7.449 0.237 RESID 9 (L): N 118.886 118.886 117.574 1.312 RESID 9 (L): HA 3.938 3.938 3.920 0.018 RESID 9 (L): C 178.981 178.981 178.959 0.022 RESID 9 (L): CA 57.958 57.958 57.825 0.133 RESID 9 (L): CB 40.842 40.842 41.571 -0.729 RESID 9 (L): H 8.158 8.158 7.302 0.856 RESID 10 (E): N 119.000 119.000 118.915 0.085 RESID 10 (E): HA 4.052 4.052 4.298 -0.246 RESID 10 (E): C 179.601 179.601 178.769 0.832 RESID 10 (E): CA 59.278 59.278 58.475 0.803 RESID 10 (E): CB 29.286 29.286 28.740 0.546 RESID 10 (E): H 8.069 8.069 8.347 -0.278 RESID 11 (K): N 119.446 119.446 120.424 -0.978 RESID 11 (K): HA 4.083 4.083 4.030 0.053 RESID 11 (K): C 178.971 178.971 178.561 0.410 RESID 11 (K): CA 58.772 58.772 59.208 -0.436 RESID 11 (K): CB 31.996 31.996 32.468 -0.472 RESID 11 (K): H 7.676 7.676 7.679 -0.003 RESID 12 (L): N 120.017 120.017 120.238 -0.221 RESID 12 (L): HA 3.884 3.884 3.951 -0.067 RESID 12 (L): C 177.977 177.977 178.532 -0.555 RESID 12 (L): CA 57.725 57.725 58.205 -0.480 RESID 12 (L): CB 41.577 41.577 41.377 0.200 RESID 12 (L): H 8.378 8.378 7.518 0.860 RESID 13 (E): N 117.914 117.914 117.702 0.212 RESID 13 (E): HA 3.696 3.696 3.829 -0.133 RESID 13 (E): C 177.934 177.934 179.013 -1.079 RESID 13 (E): CA 60.116 60.116 59.607 0.509 RESID 13 (E): CB 29.398 29.398 29.187 0.211 RESID 13 (E): H 8.458 8.458 7.769 0.689 RESID 14 (K): N 117.629 117.629 120.302 -2.673 RESID 14 (K): HA 4.135 4.135 4.109 0.026 RESID 14 (K): C 179.227 179.227 178.933 0.294 RESID 14 (K): CA 58.866 58.866 58.959 -0.093 RESID 14 (K): CB 32.127 32.127 32.341 -0.214 RESID 14 (K): H 7.365 7.365 7.790 -0.425 RESID 15 (I): N 119.583 119.583 121.209 -1.626 RESID 15 (I): HA 3.777 3.777 3.915 -0.138 RESID 15 (I): C 178.009 178.009 178.256 -0.247 RESID 15 (I): CA 64.889 64.889 65.030 -0.141 RESID 15 (I): CB 38.200 38.200 37.861 0.339 RESID 15 (I): H 7.726 7.726 8.050 -0.324 RESID 16 (L): N 118.601 118.601 119.350 -0.749 RESID 16 (L): HA 3.853 3.853 3.935 -0.082 RESID 16 (L): C 179.729 179.729 178.880 0.849 RESID 16 (L): CA 57.842 57.842 58.453 -0.611 RESID 16 (L): CB 40.637 40.637 40.693 -0.056 RESID 16 (L): H 8.372 8.372 7.752 0.620 RESID 17 (D): N 120.008 120.008 119.743 0.265 RESID 17 (D): HA 4.336 4.336 4.406 -0.070 RESID 17 (D): C 178.148 178.148 178.752 -0.604 RESID 17 (D): CA 57.289 57.289 57.376 -0.087 RESID 17 (D): CB 40.268 40.268 41.091 -0.823 RESID 17 (D): H 8.192 8.192 7.888 0.304 RESID 18 (E): N 119.362 119.362 119.884 -0.522 RESID 18 (E): HA 4.151 4.151 4.081 0.070 RESID 18 (E): C 179.653 179.653 179.342 0.311 RESID 18 (E): CA 59.255 59.255 59.112 0.143 RESID 18 (E): CB 29.200 29.200 29.849 -0.649 RESID 18 (E): H 7.860 7.860 7.734 0.126 RESID 19 (V): N 118.483 118.483 119.541 -1.058 RESID 19 (V): HA 3.826 3.826 3.759 0.067 RESID 19 (V): C 177.496 177.496 177.500 -0.004 RESID 19 (V): CA 64.897 64.897 66.438 -1.541 RESID 19 (V): CB 31.809 31.809 32.164 -0.355 RESID 19 (V): H 8.416 8.416 8.303 0.113 RESID 20 (T): N 112.904 112.904 110.750 2.154 RESID 20 (T): HA 3.856 3.856 4.008 -0.152 RESID 20 (T): C 175.894 175.894 176.276 -0.382 RESID 20 (T): CA 65.696 65.696 65.572 0.124 RESID 20 (T): CB 68.587 68.587 68.711 -0.124 RESID 20 (T): H 7.985 7.985 7.980 0.005 RESID 21 (D): N 120.510 120.510 121.604 -1.094 RESID 21 (D): HA 4.443 4.443 4.473 -0.030 RESID 21 (D): C 177.358 177.358 177.792 -0.434 RESID 21 (D): CA 56.368 56.368 56.282 0.086 RESID 21 (D): CB 40.873 40.873 40.857 0.016 RESID 21 (D): H 7.935 7.935 7.756 0.179 RESID 22 (G): N 106.730 106.730 107.405 -0.675 RESID 22 (G): C 174.004 174.004 173.596 0.408 RESID 22 (G): CA 44.827 44.827 44.676 0.151 RESID 22 (G): H 7.939 7.939 7.889 0.050 RESID 23 (A): N 124.286 124.286 123.946 0.340 RESID 23 (A): HA 4.508 4.508 4.646 -0.138 RESID 23 (A): C 174.921 174.921 175.569 -0.648 RESID 23 (A): CA 50.351 50.351 50.003 0.348 RESID 23 (A): CB 17.504 17.504 18.827 -1.323 RESID 23 (A): H 7.531 7.531 7.053 0.478 RESID 24 (P): HA 4.563 4.563 4.480 0.083 RESID 24 (P): C 177.571 177.571 176.563 1.008 RESID 24 (P): CA 62.490 62.490 62.544 -0.054 RESID 24 (P): CB 32.098 32.098 32.164 -0.066 RESID 25 (D): N 122.828 122.828 123.053 -0.225 RESID 25 (D): HA 4.255 4.255 4.201 0.054 RESID 25 (D): C 178.298 178.298 178.358 -0.060 RESID 25 (D): CA 58.063 58.063 58.055 0.008 RESID 25 (D): CB 40.517 40.517 40.781 -0.264 RESID 25 (D): H 8.779 8.779 8.727 0.052 RESID 26 (E): N 117.055 117.055 118.559 -1.504 RESID 26 (E): HA 4.135 4.135 4.156 -0.021 RESID 26 (E): C 177.454 177.454 178.223 -0.769 RESID 26 (E): CA 59.224 59.224 58.377 0.848 RESID 26 (E): CB 28.554 28.554 29.320 -0.766 RESID 26 (E): H 9.324 9.324 8.581 0.743 RESID 27 (A): N 120.789 120.789 122.488 -1.699 RESID 27 (A): HA 4.411 4.411 4.189 0.222 RESID 27 (A): C 178.065 178.065 179.382 -1.317 RESID 27 (A): CA 52.879 52.879 54.061 -1.182 RESID 27 (A): CB 19.896 19.896 17.988 1.908 RESID 27 (A): H 7.474 7.474 8.117 -0.643 RESID 28 (R): N 118.872 118.872 118.524 0.348 RESID 28 (R): HA 3.675 3.675 4.005 -0.330 RESID 28 (R): C 177.550 177.550 177.726 -0.176 RESID 28 (R): CA 60.602 60.602 59.353 1.249 RESID 28 (R): CB 29.544 29.544 30.270 -0.726 RESID 28 (R): H 7.803 7.803 8.203 -0.400 RESID 29 (E): N 117.512 117.512 118.148 -0.636 RESID 29 (E): HA 4.042 4.042 4.050 -0.008 RESID 29 (E): C 179.122 179.122 179.218 -0.096 RESID 29 (E): CA 59.607 59.607 59.383 0.223 RESID 29 (E): CB 29.241 29.241 28.857 0.384 RESID 29 (E): H 8.490 8.490 7.850 0.640 RESID 30 (R): N 119.240 119.240 120.140 -0.900 RESID 30 (R): HA 4.134 4.134 4.143 -0.009 RESID 30 (R): C 179.248 179.248 178.667 0.581 RESID 30 (R): CA 58.829 58.829 58.517 0.312 RESID 30 (R): CB 29.865 29.865 29.522 0.343 RESID 30 (R): H 7.789 7.789 7.579 0.210 RESID 31 (I): N 120.920 120.920 119.612 1.308 RESID 31 (I): HA 3.738 3.738 3.828 -0.090 RESID 31 (I): C 177.089 177.089 178.287 -1.198 RESID 31 (I): CA 63.818 63.818 65.054 -1.236 RESID 31 (I): CB 37.085 37.085 37.604 -0.519 RESID 31 (I): H 8.256 8.256 7.422 0.834 RESID 32 (E): N 120.281 120.281 120.375 -0.094 RESID 32 (E): HA 3.936 3.936 4.038 -0.102 RESID 32 (E): C 179.429 179.429 179.266 0.163 RESID 32 (E): CA 59.559 59.559 59.788 -0.229 RESID 32 (E): CB 29.403 29.403 29.078 0.325 RESID 32 (E): H 8.697 8.697 8.511 0.186 RESID 33 (K): N 119.737 119.737 118.919 0.818 RESID 33 (K): HA 4.058 4.058 4.058 -0.000 RESID 33 (K): C 178.159 178.159 179.186 -1.027 RESID 33 (K): CA 59.411 59.411 59.025 0.386 RESID 33 (K): CB 32.050 32.050 32.475 -0.425 RESID 33 (K): H 7.764 7.764 7.466 0.298 RESID 34 (L): N 120.133 120.133 120.186 -0.053 RESID 34 (L): HA 4.232 4.232 4.160 0.072 RESID 34 (L): C 178.629 178.629 178.444 0.185 RESID 34 (L): CA 57.507 57.507 57.441 0.066 RESID 34 (L): CB 41.797 41.797 41.855 -0.058 RESID 34 (L): H 7.790 7.790 7.623 0.167 RESID 35 (A): N 119.492 119.492 120.728 -1.236 RESID 35 (A): HA 3.768 3.768 3.904 -0.136 RESID 35 (A): C 179.297 179.297 179.353 -0.056 RESID 35 (A): CA 55.023 55.023 54.922 0.101 RESID 35 (A): CB 18.191 18.191 18.026 0.165 RESID 35 (A): H 8.634 8.634 8.128 0.506 RESID 36 (K): N 118.470 118.470 118.171 0.299 RESID 36 (K): HA 3.931 3.931 3.959 -0.028 RESID 36 (K): C 178.223 178.223 178.446 -0.223 RESID 36 (K): CA 59.195 59.195 59.757 -0.562 RESID 36 (K): CB 32.055 32.055 32.397 -0.342 RESID 36 (K): H 7.704 7.704 7.720 -0.016 RESID 37 (D): N 120.075 120.075 118.442 1.633 RESID 37 (D): HA 4.403 4.403 4.535 -0.132 RESID 37 (D): C 179.334 179.334 178.632 0.702 RESID 37 (D): CA 57.181 57.181 57.164 0.017 RESID 37 (D): CB 39.977 39.977 40.765 -0.788 RESID 37 (D): H 8.203 8.203 7.662 0.541 RESID 38 (V): N 118.202 118.202 119.395 -1.193 RESID 38 (V): HA 3.623 3.623 3.533 0.090 RESID 38 (V): C 177.017 177.017 177.503 -0.486 RESID 38 (V): CA 65.668 65.668 66.536 -0.868 RESID 38 (V): CB 31.237 31.237 31.099 0.138 RESID 38 (V): H 8.215 8.215 7.570 0.645 RESID 39 (K): N 119.236 119.236 119.491 -0.255 RESID 39 (K): HA 3.810 3.810 3.967 -0.157 RESID 39 (K): C 178.575 178.575 178.963 -0.388 RESID 39 (K): CA 59.713 59.713 59.960 -0.247 RESID 39 (K): CB 32.091 32.091 32.107 -0.016 RESID 39 (K): H 7.780 7.780 7.676 0.104 RESID 40 (D): N 118.227 118.227 118.797 -0.570 RESID 40 (D): HA 4.452 4.452 4.414 0.038 RESID 40 (D): C 178.137 178.137 178.380 -0.243 RESID 40 (D): CA 56.423 56.423 57.854 -1.431 RESID 40 (D): CB 40.410 40.410 40.429 -0.019 RESID 40 (D): H 8.273 8.273 7.912 0.361 RESID 41 (E): N 119.896 119.896 119.475 0.421 RESID 41 (E): HA 4.231 4.231 4.242 -0.011 RESID 41 (E): C 177.849 177.849 178.945 -1.096 RESID 41 (E): CA 57.385 57.385 58.492 -1.107 RESID 41 (E): CB 29.731 29.731 29.451 0.280 RESID 41 (E): H 7.875 7.875 7.834 0.041 RESID 42 (L): N 119.906 119.906 119.121 0.785 RESID 42 (L): HA 4.124 4.124 4.071 0.053 RESID 42 (L): C 178.276 178.276 178.639 -0.363 RESID 42 (L): CA 56.713 56.713 57.361 -0.648 RESID 42 (L): CB 42.148 42.148 41.910 0.238 RESID 42 (L): H 7.952 7.952 7.924 0.028 RESID 43 (E): N 117.735 117.735 117.160 0.575 RESID 43 (E): HA 4.135 4.135 4.247 -0.112 RESID 43 (E): C 177.582 177.582 177.452 0.130 RESID 43 (E): CA 58.804 58.804 58.620 0.184 RESID 43 (E): CB 29.571 29.571 30.394 -0.823 RESID 43 (E): H 8.020 8.020 7.723 0.297 RESID 44 (E): N 116.308 116.308 115.934 0.374 RESID 44 (E): HA 4.416 4.416 4.501 -0.085 RESID 44 (E): C 177.133 177.133 177.660 -0.527 RESID 44 (E): CA 56.448 56.448 56.482 -0.034 RESID 44 (E): CB 31.114 31.114 31.433 -0.319 RESID 44 (E): H 8.128 8.128 8.176 -0.048 RESID 45 (G): N 109.450 109.450 110.329 -0.879 RESID 45 (G): C 173.685 173.685 172.974 0.711 RESID 45 (G): CA 45.374 45.374 44.448 0.926 RESID 45 (G): H 8.156 8.156 7.706 0.450 RESID 46 (D): N 120.995 120.995 119.979 1.016 RESID 46 (D): HA 4.688 4.688 4.695 -0.007 RESID 46 (D): C 176.375 176.375 176.087 0.288 RESID 46 (D): CA 53.625 53.625 53.267 0.358 RESID 46 (D): CB 41.207 41.207 41.850 -0.643 RESID 46 (D): H 8.467 8.467 8.169 0.298 RESID 47 (A): N 124.626 124.626 130.068 -5.442 RESID 47 (A): HA 4.123 4.123 4.059 0.064 RESID 47 (A): C 178.084 178.084 178.545 -0.461 RESID 47 (A): CA 53.941 53.941 54.796 -0.855 RESID 47 (A): CB 18.984 18.984 19.012 -0.029 RESID 47 (A): H 8.483 8.483 8.600 -0.117 RESID 48 (K): N 118.214 118.214 119.037 -0.823 RESID 48 (K): HA 3.801 3.801 3.853 -0.052 RESID 48 (K): C 177.582 177.582 178.087 -0.505 RESID 48 (K): CA 60.112 60.112 60.196 -0.084 RESID 48 (K): CB 32.160 32.160 32.196 -0.036 RESID 48 (K): H 8.349 8.349 8.050 0.299 RESID 49 (N): N 116.387 116.387 117.495 -1.108 RESID 49 (N): HA 4.508 4.508 4.513 -0.005 RESID 49 (N): C 177.753 177.753 177.679 0.074 RESID 49 (N): CA 55.981 55.981 55.729 0.252 RESID 49 (N): CB 38.365 38.365 38.161 0.204 RESID 49 (N): H 8.184 8.184 8.047 0.137 RESID 50 (M): N 118.627 118.627 118.508 0.119 RESID 50 (M): HA 4.335 4.335 4.247 0.088 RESID 50 (M): C 178.683 178.683 178.851 -0.168 RESID 50 (M): CA 57.203 57.203 58.035 -0.832 RESID 50 (M): CB 32.289 32.289 31.952 0.337 RESID 50 (M): H 8.189 8.189 7.593 0.596 RESID 51 (I): N 120.778 120.778 120.374 0.404 RESID 51 (I): HA 3.693 3.693 3.676 0.017 RESID 51 (I): C 177.667 177.667 178.213 -0.546 RESID 51 (I): CA 65.364 65.364 65.583 -0.219 RESID 51 (I): CB 37.284 37.284 37.503 -0.219 RESID 51 (I): H 8.475 8.475 8.125 0.350 RESID 52 (E): N 120.715 120.715 118.848 1.867 RESID 52 (E): HA 3.839 3.839 4.059 -0.220 RESID 52 (E): C 178.201 178.201 179.090 -0.889 RESID 52 (E): CA 60.127 60.127 59.473 0.654 RESID 52 (E): CB 29.246 29.246 29.498 -0.252 RESID 52 (E): H 8.372 8.372 8.009 0.363 RESID 53 (K): N 118.426 118.426 118.822 -0.396 RESID 53 (K): HA 4.130 4.130 4.173 -0.043 RESID 53 (K): C 179.163 179.163 178.145 1.018 RESID 53 (K): CA 59.087 59.087 59.126 -0.039 RESID 53 (K): CB 32.150 32.150 32.180 -0.030 RESID 53 (K): H 7.766 7.766 8.309 -0.543 RESID 54 (F): N 120.522 120.522 122.222 -1.700 RESID 54 (F): HA 4.102 4.102 4.143 -0.041 RESID 54 (F): C 176.920 176.920 177.137 -0.217 RESID 54 (F): CA 61.537 61.537 61.279 0.258 RESID 54 (F): CB 39.412 39.412 39.386 0.026 RESID 54 (F): H 7.990 7.990 8.169 -0.179 RESID 55 (R): N 120.870 120.870 119.521 1.349 RESID 55 (R): HA 3.826 3.826 3.911 -0.085 RESID 55 (R): C 178.383 178.383 178.100 0.283 RESID 55 (R): CA 59.960 59.960 59.351 0.609 RESID 55 (R): CB 32.115 32.115 29.523 2.591 RESID 55 (R): H 8.774 8.774 7.912 0.862 RESID 56 (D): N 119.776 119.776 118.894 0.882 RESID 56 (D): HA 4.327 4.327 4.412 -0.085 RESID 56 (D): C 179.398 179.398 178.576 0.822 RESID 56 (D): CA 57.556 57.556 57.542 0.014 RESID 56 (D): CB 39.817 39.817 40.781 -0.964 RESID 56 (D): H 8.491 8.491 7.682 0.809 RESID 57 (E): N 120.418 120.418 119.460 0.958 RESID 57 (E): HA 4.053 4.053 3.981 0.072 RESID 57 (E): C 179.708 179.708 179.085 0.623 RESID 57 (E): CA 58.894 58.894 59.000 -0.106 RESID 57 (E): CB 29.376 29.376 29.244 0.132 RESID 57 (E): H 7.894 7.894 8.175 -0.281 RESID 58 (M): N 119.674 119.674 118.092 1.582 RESID 58 (M): HA 4.090 4.090 3.992 0.098 RESID 58 (M): C 178.137 178.137 178.339 -0.202 RESID 58 (M): CA 58.568 58.568 59.307 -0.739 RESID 58 (M): CB 31.846 31.846 32.299 -0.453 RESID 58 (M): H 8.352 8.352 8.106 0.246 RESID 59 (E): N 119.770 119.770 119.566 0.204 RESID 59 (E): HA 3.950 3.950 3.995 -0.045 RESID 59 (E): C 178.939 178.939 178.925 0.014 RESID 59 (E): CA 59.744 59.744 59.579 0.165 RESID 59 (E): CB 29.177 29.177 29.521 -0.344 RESID 59 (E): H 8.717 8.717 8.140 0.577 RESID 60 (Q): N 117.895 117.895 119.914 -2.019 RESID 60 (Q): HA 3.971 3.971 4.081 -0.110 RESID 60 (Q): C 178.052 178.052 178.414 -0.362 RESID 60 (Q): CA 58.254 58.254 58.863 -0.609 RESID 60 (Q): CB 28.118 28.118 28.639 -0.521 RESID 60 (Q): H 7.613 7.613 7.712 -0.099 RESID 61 (M): N 118.464 118.464 117.630 0.834 RESID 61 (M): HA 4.080 4.080 4.160 -0.080 RESID 61 (M): C 178.545 178.545 178.808 -0.263 RESID 61 (M): CA 58.972 58.972 58.654 0.318 RESID 61 (M): CB 32.309 32.309 32.674 -0.365 RESID 61 (M): H 7.943 7.943 7.961 -0.018 RESID 62 (Y): N 119.118 119.118 121.516 -2.398 RESID 62 (Y): HA 4.160 4.160 4.321 -0.161 RESID 62 (Y): C 176.118 176.118 176.939 -0.821 RESID 62 (Y): CA 60.251 60.251 60.608 -0.356 RESID 62 (Y): CB 38.389 38.389 38.650 -0.261 RESID 62 (Y): H 8.313 8.313 8.332 -0.019 RESID 63 (K): N 117.899 117.899 119.123 -1.224 RESID 63 (K): HA 3.796 3.796 3.805 -0.009 RESID 63 (K): C 178.470 178.470 177.737 0.733 RESID 63 (K): CA 58.802 58.802 58.573 0.229 RESID 63 (K): CB 32.018 32.018 32.616 -0.598 RESID 63 (K): H 7.806 7.806 7.834 -0.028 RESID 64 (D): N 116.931 116.931 117.755 -0.824 RESID 64 (D): HA 4.485 4.485 4.515 -0.030 RESID 64 (D): C 176.460 176.460 175.729 0.731 RESID 64 (D): CA 55.640 55.640 55.284 0.356 RESID 64 (D): CB 41.196 41.196 42.063 -0.867 RESID 64 (D): H 7.771 7.771 7.920 -0.149 RESID 65 (A): N 121.417 121.417 121.545 -0.128 RESID 65 (A): HA 4.592 4.592 4.704 -0.112 RESID 65 (A): C 180.460 180.460 174.720 5.740 RESID 65 (A): CA 50.223 50.223 49.697 0.526 RESID 65 (A): CB 18.275 18.275 19.837 -1.562 RESID 65 (A): H 7.536 7.536 7.493 0.043 RESID 66 (P): HA 3.972 3.972 4.645 -0.673 RESID 66 (P): CA 64.059 64.059 62.239 1.820 RESID 66 (P): CB 31.377 31.377 31.622 -0.244 RESID 67 (N): HA 4.450 4.450 4.513 -0.063 RESID 67 (N): CA 56.342 56.342 54.007 2.335 RESID 67 (N): CB 40.583 40.583 38.493 2.090 RESID 68 (A): HA 4.287 4.287 4.383 -0.096 RESID 68 (A): C 180.039 180.039 179.102 0.937 RESID 68 (A): CA 54.958 54.958 52.184 2.774 RESID 68 (A): CB 18.837 18.837 19.019 -0.182 RESID 69 (V): N 119.699 119.699 122.396 -2.697 RESID 69 (V): HA 3.809 3.809 3.837 -0.028 RESID 69 (V): C 178.578 178.578 177.068 1.510 RESID 69 (V): CA 65.910 65.910 64.930 0.980 RESID 69 (V): CB 31.321 31.321 31.601 -0.280 RESID 69 (V): H 7.968 7.968 8.346 -0.378 RESID 70 (M): N 119.158 119.158 119.207 -0.049 RESID 70 (M): HA 4.411 4.411 4.081 0.330 RESID 70 (M): C 177.858 177.858 177.440 0.418 RESID 70 (M): CA 56.540 56.540 58.316 -1.776 RESID 70 (M): CB 31.927 31.927 32.155 -0.228 RESID 70 (M): H 8.195 8.195 8.314 -0.119 RESID 71 (E): N 119.109 119.109 118.710 0.399 RESID 71 (E): HA 3.522 3.522 3.422 0.100 RESID 71 (E): C 178.949 178.949 178.425 0.524 RESID 71 (E): CA 59.801 59.801 59.612 0.189 RESID 71 (E): CB 29.687 29.687 29.172 0.515 RESID 71 (E): H 8.122 8.122 7.682 0.440 RESID 72 (Q): N 118.471 118.471 119.381 -0.910 RESID 72 (Q): HA 4.122 4.122 4.088 0.034 RESID 72 (Q): C 178.597 178.597 178.495 0.102 RESID 72 (Q): CA 58.515 58.515 58.523 -0.008 RESID 72 (Q): CB 28.111 28.111 28.274 -0.163 RESID 72 (Q): H 7.662 7.662 7.737 -0.075 RESID 73 (L): N 120.880 120.880 120.939 -0.059 RESID 73 (L): HA 4.044 4.044 3.974 0.070 RESID 73 (L): C 178.992 178.992 179.015 -0.023 RESID 73 (L): CA 58.047 58.047 57.898 0.149 RESID 73 (L): CB 41.377 41.377 41.646 -0.269 RESID 73 (L): H 8.170 8.170 8.209 -0.039 RESID 74 (L): N 119.628 119.628 118.884 0.744 RESID 74 (L): HA 3.952 3.952 3.889 0.063 RESID 74 (L): C 179.088 179.088 179.555 -0.467 RESID 74 (L): CA 57.774 57.774 57.612 0.162 RESID 74 (L): CB 41.067 41.067 40.272 0.795 RESID 74 (L): H 8.396 8.396 7.476 0.920 RESID 75 (E): N 119.588 119.588 119.408 0.180 RESID 75 (E): HA 4.045 4.045 3.958 0.087 RESID 75 (E): C 179.772 179.772 178.685 1.087 RESID 75 (E): CA 59.261 59.261 59.319 -0.058 RESID 75 (E): CB 28.867 28.867 29.239 -0.372 RESID 75 (E): H 7.622 7.622 8.011 -0.389 RESID 76 (E): N 118.750 118.750 119.637 -0.887 RESID 76 (E): HA 4.089 4.089 4.107 -0.018 RESID 76 (E): C 180.103 180.103 179.081 1.022 RESID 76 (E): CA 59.109 59.109 58.822 0.287 RESID 76 (E): CB 29.365 29.365 29.269 0.096 RESID 76 (E): H 8.127 8.127 7.672 0.455 RESID 77 (I): N 121.044 121.044 120.219 0.825 RESID 77 (I): HA 3.824 3.824 3.644 0.180 RESID 77 (I): C 177.219 177.219 177.773 -0.554 RESID 77 (I): CA 64.546 64.546 65.353 -0.807 RESID 77 (I): CB 37.147 37.147 37.749 -0.602 RESID 77 (I): H 8.715 8.715 8.107 0.608 RESID 78 (E): N 121.847 121.847 120.046 1.801 RESID 78 (E): HA 4.042 4.042 3.803 0.239 RESID 78 (E): C 179.644 179.644 178.607 1.037 RESID 78 (E): CA 59.486 59.486 60.182 -0.696 RESID 78 (E): CB 28.986 28.986 29.453 -0.467 RESID 78 (E): H 8.161 8.161 8.039 0.122 RESID 79 (K): N 118.842 118.842 118.239 0.603 RESID 79 (K): HA 3.962 3.962 4.083 -0.121 RESID 79 (K): C 179.729 179.729 178.979 0.750 RESID 79 (K): CA 59.741 59.741 58.748 0.993 RESID 79 (K): CB 32.430 32.430 31.364 1.065 RESID 79 (K): H 7.756 7.756 7.514 0.242 RESID 80 (L): N 120.440 120.440 119.314 1.126 RESID 80 (L): HA 4.053 4.053 4.248 -0.195 RESID 80 (L): C 178.939 178.939 179.415 -0.476 RESID 80 (L): CA 57.955 57.955 57.247 0.708 RESID 80 (L): CB 41.676 41.676 40.900 0.776 RESID 80 (L): H 7.805 7.805 7.263 0.542 RESID 81 (L): N 119.519 119.519 119.569 -0.050 RESID 81 (L): HA 3.955 3.955 4.024 -0.069 RESID 81 (L): C 179.366 179.366 178.418 0.948 RESID 81 (L): CA 57.776 57.776 57.757 0.019 RESID 81 (L): CB 41.617 41.617 41.231 0.386 RESID 81 (L): H 8.423 8.423 8.143 0.280 RESID 82 (K): N 119.070 119.070 117.867 1.203 RESID 82 (K): HA 4.131 4.131 4.095 0.036 RESID 82 (K): C 179.237 179.237 178.549 0.688 RESID 82 (K): CA 58.872 58.872 58.503 0.369 RESID 82 (K): CB 32.212 32.212 32.603 -0.391 RESID 82 (K): H 7.804 7.804 7.477 0.327 RESID 83 (K): N 119.647 119.647 117.947 1.700 RESID 83 (K): HA 4.241 4.241 4.096 0.145 RESID 83 (K): C 178.234 178.234 177.432 0.802 RESID 83 (K): CA 57.328 57.328 58.360 -1.032 RESID 83 (K): CB 32.189 32.189 33.044 -0.855 RESID 83 (K): H 7.737 7.737 7.823 -0.086 RESID 84 (A): N 122.121 122.121 118.968 3.153 RESID 84 (A): HA 4.070 4.070 4.511 -0.441 RESID 84 (A): C 179.003 179.003 178.547 0.456 RESID 84 (A): CA 53.922 53.922 51.816 2.107 RESID 84 (A): CB 18.175 18.175 19.508 -1.333 RESID 84 (A): H 8.259 8.259 7.634 0.625 RESID 85 (G): N 105.518 105.518 108.824 -3.306 RESID 85 (G): C 174.759 174.759 174.674 0.085 RESID 85 (G): CA 45.737 45.737 46.126 -0.389 RESID 85 (G): H 8.191 8.191 8.694 -0.503 RESID 86 (S): N 114.680 114.680 116.016 -1.336 RESID 86 (S): HA 4.512 4.512 4.749 -0.237 RESID 86 (S): C 174.452 174.452 173.677 0.775 RESID 86 (S): CA 58.641 58.641 57.383 1.258 RESID 86 (S): CB 63.751 63.751 65.812 -2.061 RESID 86 (S): H 7.884 7.884 7.753 0.131 RESID 87 (L): N 122.300 122.300 122.315 -0.015 RESID 87 (L): HA 4.332 4.332 4.314 0.018 RESID 87 (L): C 176.845 176.845 176.446 0.399 RESID 87 (L): CA 54.992 54.992 55.202 -0.210 RESID 87 (L): CB 41.924 41.924 41.739 0.185 RESID 87 (L): H 7.806 7.806 8.475 -0.669 RESID 88 (V): N 120.869 120.869 116.176 4.693 RESID 88 (V): HA 4.387 4.387 4.525 -0.138 RESID 88 (V): C 174.367 174.367 175.415 -1.048 RESID 88 (V): CA 59.756 59.756 59.229 0.527 RESID 88 (V): CB 32.378 32.378 32.727 -0.349 RESID 88 (V): H 7.849 7.849 7.392 0.457 RESID 89 (P): HA 4.412 4.412 4.291 0.121 RESID 89 (P): C 176.898 176.898 176.267 0.631 RESID 89 (P): CA 62.929 62.929 63.368 -0.439 RESID 89 (P): CB 31.926 31.926 31.824 0.102 RESID 90 (R): N 121.893 121.893 118.577 3.316 RESID 90 (R): HA 4.291 4.291 4.048 0.243 RESID 90 (R): C 177.081 177.081 176.294 0.787 RESID 90 (R): CA 56.325 56.325 56.014 0.311 RESID 90 (R): CB 30.554 30.554 29.314 1.240 RESID 90 (R): H 8.528 8.528 8.168 0.360 RESID 91 (G): N 109.932 109.932 114.224 -4.292 RESID 91 (G): C 174.324 174.324 173.819 0.505 RESID 91 (G): CA 45.293 45.293 44.796 0.497 RESID 91 (G): H 8.551 8.551 8.554 -0.003 RESID 92 (S): N 115.612 115.612 115.325 0.287 RESID 92 (S): HA 4.407 4.407 4.475 -0.068 RESID 92 (S): C 174.463 174.463 173.740 0.723 RESID 92 (S): CA 58.310 58.310 57.675 0.635 RESID 92 (S): CB 63.616 63.616 64.208 -0.592 RESID 92 (S): H 8.183 8.183 7.482 0.701 RESID 93 (Y): N 122.140 122.140 124.142 -2.002 RESID 93 (Y): HA 4.506 4.506 4.607 -0.101 RESID 93 (Y): C 175.659 175.659 176.254 -0.595 RESID 93 (Y): CA 58.105 58.105 58.328 -0.223 RESID 93 (Y): CB 38.291 38.291 38.597 -0.306 RESID 93 (Y): H 8.206 8.206 8.143 0.063 RESID 94 (L): N 123.025 123.025 120.428 2.597 RESID 94 (L): HA 4.199 4.199 3.975 0.224 RESID 94 (L): C 177.037 177.037 177.102 -0.065 RESID 94 (L): CA 54.945 54.945 55.776 -0.831 RESID 94 (L): CB 42.166 42.166 41.833 0.333 RESID 94 (L): H 8.007 8.007 8.537 -0.530 RESID 95 (E): N 120.848 120.848 118.334 2.514 RESID 95 (E): HA 4.116 4.116 3.908 0.208 RESID 95 (E): C 176.268 176.268 175.390 0.878 RESID 95 (E): CA 56.713 56.713 57.098 -0.385 RESID 95 (E): CB 30.046 30.046 29.943 0.103 RESID 95 (E): H 8.141 8.141 8.875 -0.734 RESID 96 (H): N 119.288 119.288 120.907 -1.619 RESID 96 (H): HA 4.570 4.570 4.313 0.257 RESID 96 (H): C 174.100 174.100 173.881 0.219 RESID 96 (H): CA 55.839 55.839 57.047 -1.208 RESID 96 (H): CB 30.404 30.404 28.750 1.654 RESID 96 (H): H 8.144 8.144 8.638 -0.494 RESID 97 (H): N 125.622 125.622 120.353 5.269 RESID 97 (H): C 179.480 179.480 173.576 5.904 RESID 97 (H): CA 57.447 57.447 56.166 1.281 RESID 97 (H): CB 30.754 30.754 29.109 1.645 RESID 97 (H): H 8.017 8.017 8.258 -0.241 N HA C CA CB H RESID 3 (E): 0.595 0.172 -0.542 -0.114 -0.301 0.029 RESID 4 (E): 1.182 0.112 0.161 0.111 0.432 -0.070 RESID 5 (R): -0.124 -0.209 -1.299 0.743 -0.282 0.296 RESID 6 (K): -0.583 -0.105 0.230 0.754 0.240 0.331 RESID 7 (K): -1.536 -0.139 0.088 -0.370 0.147 -0.189 RESID 8 (L): -0.177 0.009 0.364 -0.180 -0.184 0.237 RESID 9 (L): 1.312 0.018 0.022 0.133 -0.729 0.856 RESID 10 (E): 0.085 -0.246 0.832 0.803 0.546 -0.278 RESID 11 (K): -0.978 0.053 0.410 -0.436 -0.472 -0.003 RESID 12 (L): -0.221 -0.067 -0.555 -0.480 0.200 0.860 RESID 13 (E): 0.212 -0.133 -1.079 0.509 0.211 0.689 RESID 14 (K): -2.673 0.026 0.294 -0.093 -0.214 -0.425 RESID 15 (I): -1.626 -0.138 -0.247 -0.141 0.339 -0.324 RESID 16 (L): -0.749 -0.082 0.849 -0.611 -0.056 0.620 RESID 17 (D): 0.265 -0.070 -0.604 -0.087 -0.823 0.304 RESID 18 (E): -0.522 0.070 0.311 0.143 -0.649 0.126 RESID 19 (V): -1.058 0.067 -0.004 -1.541 -0.355 0.113 RESID 20 (T): 2.154 -0.152 -0.382 0.124 -0.124 0.005 RESID 21 (D): -1.094 -0.030 -0.434 0.086 0.016 0.179 RESID 22 (G): -0.675 ----- 0.408 0.151 ----- 0.050 RESID 23 (A): 0.340 -0.138 -0.648 0.348 -1.323 0.478 RESID 24 (P): ----- 0.083 1.008 -0.054 -0.066 ----- RESID 25 (D): -0.225 0.054 -0.060 0.008 -0.264 0.052 RESID 26 (E): -1.504 -0.021 -0.769 0.848 -0.766 0.743 RESID 27 (A): -1.699 0.222 -1.317 -1.182 1.908 -0.643 RESID 28 (R): 0.348 -0.330 -0.176 1.249 -0.726 -0.400 RESID 29 (E): -0.636 -0.008 -0.096 0.223 0.384 0.640 RESID 30 (R): -0.900 -0.009 0.581 0.312 0.343 0.210 RESID 31 (I): 1.308 -0.090 -1.198 -1.236 -0.519 0.834 RESID 32 (E): -0.094 -0.102 0.163 -0.229 0.325 0.186 RESID 33 (K): 0.818 -0.000 -1.027 0.386 -0.425 0.298 RESID 34 (L): -0.053 0.072 0.185 0.066 -0.058 0.167 RESID 35 (A): -1.236 -0.136 -0.056 0.101 0.165 0.506 RESID 36 (K): 0.299 -0.028 -0.223 -0.562 -0.342 -0.016 RESID 37 (D): 1.633 -0.132 0.702 0.017 -0.788 0.541 RESID 38 (V): -1.193 0.090 -0.486 -0.868 0.138 0.645 RESID 39 (K): -0.255 -0.157 -0.388 -0.247 -0.016 0.104 RESID 40 (D): -0.570 0.038 -0.243 -1.431 -0.019 0.361 RESID 41 (E): 0.421 -0.011 -1.096 -1.107 0.280 0.041 RESID 42 (L): 0.785 0.053 -0.363 -0.648 0.238 0.028 RESID 43 (E): 0.575 -0.112 0.130 0.184 -0.823 0.297 RESID 44 (E): 0.374 -0.085 -0.527 -0.034 -0.319 -0.048 RESID 45 (G): -0.879 ----- 0.711 0.926 ----- 0.450 RESID 46 (D): 1.016 -0.007 0.288 0.358 -0.643 0.298 RESID 47 (A): -5.442 0.064 -0.461 -0.855 -0.029 -0.117 RESID 48 (K): -0.823 -0.052 -0.505 -0.084 -0.036 0.299 RESID 49 (N): -1.108 -0.005 0.074 0.252 0.204 0.137 RESID 50 (M): 0.119 0.088 -0.168 -0.832 0.337 0.596 RESID 51 (I): 0.404 0.017 -0.546 -0.219 -0.219 0.350 RESID 52 (E): 1.867 -0.220 -0.889 0.654 -0.252 0.363 RESID 53 (K): -0.396 -0.043 1.018 -0.039 -0.030 -0.543 RESID 54 (F): -1.700 -0.041 -0.217 0.258 0.026 -0.179 RESID 55 (R): 1.349 -0.085 0.283 0.609 2.591 0.862 RESID 56 (D): 0.882 -0.085 0.822 0.014 -0.964 0.809 RESID 57 (E): 0.958 0.072 0.623 -0.106 0.132 -0.281 RESID 58 (M): 1.582 0.098 -0.202 -0.739 -0.453 0.246 RESID 59 (E): 0.204 -0.045 0.014 0.165 -0.344 0.577 RESID 60 (Q): -2.019 -0.110 -0.362 -0.609 -0.521 -0.099 RESID 61 (M): 0.834 -0.080 -0.263 0.318 -0.365 -0.018 RESID 62 (Y): -2.398 -0.161 -0.821 -0.356 -0.261 -0.019 RESID 63 (K): -1.224 -0.009 0.733 0.229 -0.598 -0.028 RESID 64 (D): -0.824 -0.030 0.731 0.356 -0.867 -0.149 RESID 65 (A): -0.128 -0.112 5.740 0.526 -1.562 0.043 RESID 66 (P): ----- -0.673 ----- 1.820 -0.244 ----- RESID 67 (N): ----- -0.063 ----- 2.335 2.090 ----- RESID 68 (A): ----- -0.096 0.937 2.774 -0.182 ----- RESID 69 (V): -2.697 -0.028 1.510 0.980 -0.280 -0.378 RESID 70 (M): -0.049 0.330 0.418 -1.776 -0.228 -0.119 RESID 71 (E): 0.399 0.100 0.524 0.189 0.515 0.440 RESID 72 (Q): -0.910 0.034 0.102 -0.008 -0.163 -0.075 RESID 73 (L): -0.059 0.070 -0.023 0.149 -0.269 -0.039 RESID 74 (L): 0.744 0.063 -0.467 0.162 0.795 0.920 RESID 75 (E): 0.180 0.087 1.087 -0.058 -0.372 -0.389 RESID 76 (E): -0.887 -0.018 1.022 0.287 0.096 0.455 RESID 77 (I): 0.825 0.180 -0.554 -0.807 -0.602 0.608 RESID 78 (E): 1.801 0.239 1.037 -0.696 -0.467 0.122 RESID 79 (K): 0.603 -0.121 0.750 0.993 1.065 0.242 RESID 80 (L): 1.126 -0.195 -0.476 0.708 0.776 0.542 RESID 81 (L): -0.050 -0.069 0.948 0.019 0.386 0.280 RESID 82 (K): 1.203 0.036 0.688 0.369 -0.391 0.327 RESID 83 (K): 1.700 0.145 0.802 -1.032 -0.855 -0.086 RESID 84 (A): 3.153 -0.441 0.456 2.107 -1.333 0.625 RESID 85 (G): -3.306 ----- 0.085 -0.389 ----- -0.503 RESID 86 (S): -1.336 -0.237 0.775 1.258 -2.061 0.131 RESID 87 (L): -0.015 0.018 0.399 -0.210 0.185 -0.669 RESID 88 (V): 4.693 -0.138 -1.048 0.527 -0.349 0.457 RESID 89 (P): ----- 0.121 0.631 -0.439 0.102 ----- RESID 90 (R): 3.316 0.243 0.787 0.311 1.240 0.360 RESID 91 (G): -4.292 ----- 0.505 0.497 ----- -0.003 RESID 92 (S): 0.287 -0.068 0.723 0.635 -0.592 0.701 RESID 93 (Y): -2.002 -0.101 -0.595 -0.223 -0.306 0.063 RESID 94 (L): 2.597 0.224 -0.065 -0.831 0.333 -0.530 RESID 95 (E): 2.514 0.208 0.878 -0.385 0.103 -0.734 RESID 96 (H): -1.619 0.257 0.219 -1.208 1.654 -0.494 RESID 97 (H): 5.269 ----- 5.904 1.281 1.645 -0.241 DATA CS_STAT_INFO N RMS: 1.639 ppm Count: 90 Average Difference: 0.025 +/- 1.648 ppm DATA CS_STAT_INFO HA RMS: 0.152 ppm Count: 99 Average Difference: 0.017 +/- 0.151 ppm DATA CS_STAT_INFO C RMS: 1.058 ppm Count: 94 Average Difference: -0.185 +/- 1.047 ppm DATA CS_STAT_INFO CA RMS: 0.776 ppm Count: 96 Average Difference: -0.070 +/- 0.777 ppm DATA CS_STAT_INFO CB RMS: 0.723 ppm Count: 92 Average Difference: 0.076 +/- 0.723 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 90 Average Difference: -0.156 +/- 0.391 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.316 4.316 4.132 0.184 RESID 2 (Q): C 177.028 177.028 176.337 0.691 RESID 2 (Q): CA 56.800 56.800 57.985 -1.185 RESID 2 (Q): CB 28.884 28.884 28.124 0.760 RESID 3 (E): N 123.654 123.654 119.362 4.292 RESID 3 (E): HA 4.077 4.077 4.310 -0.233 RESID 3 (E): C 177.945 177.945 175.469 2.476 RESID 3 (E): CA 59.110 59.110 55.889 3.221 RESID 3 (E): CB 29.343 29.343 27.646 1.697 RESID 3 (E): H 8.995 8.995 8.310 0.685 RESID 4 (E): N 119.237 119.237 116.803 2.434 RESID 4 (E): HA 4.069 4.069 3.939 0.130 RESID 4 (E): C 178.815 178.815 176.079 2.736 RESID 4 (E): CA 59.152 59.152 57.314 1.838 RESID 4 (E): CB 29.218 29.218 27.707 1.511 RESID 4 (E): H 8.837 8.837 7.776 1.061 RESID 5 (R): N 120.052 120.052 119.633 0.419 RESID 5 (R): HA 3.951 3.951 3.996 -0.045 RESID 5 (R): C 177.324 177.324 177.381 -0.057 RESID 5 (R): CA 59.241 59.241 59.266 -0.025 RESID 5 (R): CB 29.981 29.981 30.406 -0.425 RESID 5 (R): H 7.884 7.884 7.644 0.240 RESID 6 (K): N 119.327 119.327 119.637 -0.310 RESID 6 (K): HA 3.980 3.980 4.073 -0.093 RESID 6 (K): C 178.939 178.939 178.666 0.273 RESID 6 (K): CA 59.332 59.332 58.653 0.679 RESID 6 (K): CB 32.154 32.154 31.654 0.500 RESID 6 (K): H 7.998 7.998 7.745 0.253 RESID 7 (K): N 117.908 117.908 119.476 -1.568 RESID 7 (K): HA 4.096 4.096 4.065 0.031 RESID 7 (K): C 179.332 179.332 179.026 0.306 RESID 7 (K): CA 58.767 58.767 59.237 -0.471 RESID 7 (K): CB 32.297 32.297 32.090 0.207 RESID 7 (K): H 7.917 7.917 8.033 -0.116 RESID 8 (L): N 120.724 120.724 121.694 -0.970 RESID 8 (L): HA 4.049 4.049 4.016 0.033 RESID 8 (L): C 178.490 178.490 178.284 0.206 RESID 8 (L): CA 57.689 57.689 58.072 -0.383 RESID 8 (L): CB 41.605 41.605 41.996 -0.391 RESID 8 (L): H 7.686 7.686 8.019 -0.333 RESID 9 (L): N 118.886 118.886 117.956 0.930 RESID 9 (L): HA 3.938 3.938 3.913 0.025 RESID 9 (L): C 178.981 178.981 178.913 0.068 RESID 9 (L): CA 57.958 57.958 57.870 0.088 RESID 9 (L): CB 40.842 40.842 41.237 -0.395 RESID 9 (L): H 8.158 8.158 7.786 0.372 RESID 10 (E): N 119.000 119.000 119.747 -0.747 RESID 10 (E): HA 4.052 4.052 4.014 0.038 RESID 10 (E): C 179.601 179.601 178.797 0.804 RESID 10 (E): CA 59.278 59.278 59.354 -0.076 RESID 10 (E): CB 29.286 29.286 29.180 0.106 RESID 10 (E): H 8.069 8.069 8.109 -0.040 RESID 11 (K): N 119.446 119.446 120.320 -0.874 RESID 11 (K): HA 4.083 4.083 4.100 -0.017 RESID 11 (K): C 178.971 178.971 178.815 0.156 RESID 11 (K): CA 58.772 58.772 58.660 0.112 RESID 11 (K): CB 31.996 31.996 31.964 0.032 RESID 11 (K): H 7.676 7.676 7.770 -0.094 RESID 12 (L): N 120.017 120.017 120.867 -0.850 RESID 12 (L): HA 3.884 3.884 3.908 -0.024 RESID 12 (L): C 177.977 177.977 178.158 -0.181 RESID 12 (L): CA 57.725 57.725 58.356 -0.631 RESID 12 (L): CB 41.577 41.577 41.295 0.282 RESID 12 (L): H 8.378 8.378 7.944 0.434 RESID 13 (E): N 117.914 117.914 118.129 -0.215 RESID 13 (E): HA 3.696 3.696 3.894 -0.198 RESID 13 (E): C 177.934 177.934 179.170 -1.236 RESID 13 (E): CA 60.116 60.116 59.429 0.687 RESID 13 (E): CB 29.398 29.398 28.944 0.454 RESID 13 (E): H 8.458 8.458 8.212 0.246 RESID 14 (K): N 117.629 117.629 120.279 -2.650 RESID 14 (K): HA 4.135 4.135 4.071 0.064 RESID 14 (K): C 179.227 179.227 179.141 0.086 RESID 14 (K): CA 58.866 58.866 59.281 -0.415 RESID 14 (K): CB 32.127 32.127 32.422 -0.295 RESID 14 (K): H 7.365 7.365 7.583 -0.218 RESID 15 (I): N 119.583 119.583 120.401 -0.818 RESID 15 (I): HA 3.777 3.777 3.729 0.048 RESID 15 (I): C 178.009 178.009 178.371 -0.362 RESID 15 (I): CA 64.889 64.889 65.238 -0.349 RESID 15 (I): CB 38.200 38.200 37.980 0.220 RESID 15 (I): H 7.726 7.726 8.155 -0.429 RESID 16 (L): N 118.601 118.601 119.032 -0.431 RESID 16 (L): HA 3.853 3.853 3.895 -0.042 RESID 16 (L): C 179.729 179.729 178.774 0.955 RESID 16 (L): CA 57.842 57.842 58.005 -0.163 RESID 16 (L): CB 40.637 40.637 40.794 -0.157 RESID 16 (L): H 8.372 8.372 7.795 0.577 RESID 17 (D): N 120.008 120.008 120.196 -0.188 RESID 17 (D): HA 4.336 4.336 4.304 0.032 RESID 17 (D): C 178.148 178.148 178.384 -0.236 RESID 17 (D): CA 57.289 57.289 57.455 -0.166 RESID 17 (D): CB 40.268 40.268 41.076 -0.808 RESID 17 (D): H 8.192 8.192 7.981 0.211 RESID 18 (E): N 119.362 119.362 118.569 0.793 RESID 18 (E): HA 4.151 4.151 4.158 -0.007 RESID 18 (E): C 179.653 179.653 179.152 0.501 RESID 18 (E): CA 59.255 59.255 58.483 0.772 RESID 18 (E): CB 29.200 29.200 30.002 -0.802 RESID 18 (E): H 7.860 7.860 7.679 0.181 RESID 19 (V): N 118.483 118.483 119.682 -1.199 RESID 19 (V): HA 3.826 3.826 3.750 0.076 RESID 19 (V): C 177.496 177.496 177.806 -0.310 RESID 19 (V): CA 64.897 64.897 66.297 -1.400 RESID 19 (V): CB 31.809 31.809 31.853 -0.044 RESID 19 (V): H 8.416 8.416 8.208 0.208 RESID 20 (T): N 112.904 112.904 114.197 -1.293 RESID 20 (T): HA 3.856 3.856 4.097 -0.241 RESID 20 (T): C 175.894 175.894 177.012 -1.118 RESID 20 (T): CA 65.696 65.696 65.982 -0.286 RESID 20 (T): CB 68.587 68.587 68.475 0.112 RESID 20 (T): H 7.985 7.985 7.807 0.178 RESID 21 (D): N 120.510 120.510 121.579 -1.069 RESID 21 (D): HA 4.443 4.443 4.539 -0.096 RESID 21 (D): C 177.358 177.358 177.551 -0.193 RESID 21 (D): CA 56.368 56.368 57.010 -0.642 RESID 21 (D): CB 40.873 40.873 40.344 0.528 RESID 21 (D): H 7.935 7.935 7.761 0.174 RESID 22 (G): N 106.730 106.730 106.057 0.673 RESID 22 (G): C 174.004 174.004 174.535 -0.531 RESID 22 (G): CA 44.827 44.827 44.927 -0.100 RESID 22 (G): H 7.939 7.939 7.677 0.262 RESID 23 (A): N 124.286 124.286 124.336 -0.050 RESID 23 (A): HA 4.508 4.508 4.534 -0.026 RESID 23 (A): C 174.921 174.921 176.604 -1.683 RESID 23 (A): CA 50.351 50.351 49.837 0.514 RESID 23 (A): CB 17.504 17.504 19.066 -1.562 RESID 23 (A): H 7.531 7.531 7.332 0.199 RESID 24 (P): HA 4.563 4.563 4.315 0.248 RESID 24 (P): C 177.571 177.571 176.479 1.092 RESID 24 (P): CA 62.490 62.490 64.671 -2.181 RESID 24 (P): CB 32.098 32.098 32.463 -0.365 RESID 25 (D): N 122.828 122.828 117.278 5.550 RESID 25 (D): HA 4.255 4.255 4.594 -0.339 RESID 25 (D): C 178.298 178.298 175.744 2.554 RESID 25 (D): CA 58.063 58.063 54.532 3.531 RESID 25 (D): CB 40.517 40.517 40.516 0.001 RESID 25 (D): H 8.779 8.779 7.795 0.984 RESID 26 (E): N 117.055 117.055 120.712 -3.657 RESID 26 (E): HA 4.135 4.135 4.326 -0.191 RESID 26 (E): C 177.454 177.454 176.254 1.200 RESID 26 (E): CA 59.224 59.224 57.260 1.964 RESID 26 (E): CB 28.554 28.554 29.489 -0.935 RESID 26 (E): H 9.324 9.324 8.594 0.730 RESID 27 (A): N 120.789 120.789 122.535 -1.746 RESID 27 (A): HA 4.411 4.411 4.337 0.074 RESID 27 (A): C 178.065 178.065 178.868 -0.803 RESID 27 (A): CA 52.879 52.879 53.242 -0.363 RESID 27 (A): CB 19.896 19.896 18.755 1.141 RESID 27 (A): H 7.474 7.474 8.002 -0.528 RESID 28 (R): N 118.872 118.872 119.951 -1.079 RESID 28 (R): HA 3.675 3.675 3.969 -0.294 RESID 28 (R): C 177.550 177.550 178.085 -0.535 RESID 28 (R): CA 60.602 60.602 59.871 0.731 RESID 28 (R): CB 29.544 29.544 30.406 -0.862 RESID 28 (R): H 7.803 7.803 7.836 -0.033 RESID 29 (E): N 117.512 117.512 117.371 0.141 RESID 29 (E): HA 4.042 4.042 4.029 0.013 RESID 29 (E): C 179.122 179.122 178.988 0.134 RESID 29 (E): CA 59.607 59.607 59.151 0.456 RESID 29 (E): CB 29.241 29.241 29.007 0.234 RESID 29 (E): H 8.490 8.490 8.656 -0.166 RESID 30 (R): N 119.240 119.240 120.357 -1.117 RESID 30 (R): HA 4.134 4.134 4.132 0.002 RESID 30 (R): C 179.248 179.248 178.577 0.671 RESID 30 (R): CA 58.829 58.829 59.051 -0.222 RESID 30 (R): CB 29.865 29.865 30.221 -0.356 RESID 30 (R): H 7.789 7.789 7.544 0.245 RESID 31 (I): N 120.920 120.920 119.152 1.768 RESID 31 (I): HA 3.738 3.738 3.914 -0.176 RESID 31 (I): C 177.089 177.089 178.277 -1.188 RESID 31 (I): CA 63.818 63.818 64.887 -1.069 RESID 31 (I): CB 37.085 37.085 37.642 -0.557 RESID 31 (I): H 8.256 8.256 7.442 0.814 RESID 32 (E): N 120.281 120.281 119.804 0.477 RESID 32 (E): HA 3.936 3.936 3.959 -0.023 RESID 32 (E): C 179.429 179.429 178.675 0.754 RESID 32 (E): CA 59.559 59.559 59.358 0.201 RESID 32 (E): CB 29.403 29.403 29.071 0.332 RESID 32 (E): H 8.697 8.697 8.510 0.187 RESID 33 (K): N 119.737 119.737 119.627 0.110 RESID 33 (K): HA 4.058 4.058 4.072 -0.014 RESID 33 (K): C 178.159 178.159 179.144 -0.985 RESID 33 (K): CA 59.411 59.411 59.213 0.198 RESID 33 (K): CB 32.050 32.050 32.528 -0.478 RESID 33 (K): H 7.764 7.764 7.385 0.379 RESID 34 (L): N 120.133 120.133 119.743 0.390 RESID 34 (L): HA 4.232 4.232 4.186 0.046 RESID 34 (L): C 178.629 178.629 178.555 0.074 RESID 34 (L): CA 57.507 57.507 57.556 -0.049 RESID 34 (L): CB 41.797 41.797 41.808 -0.011 RESID 34 (L): H 7.790 7.790 7.597 0.193 RESID 35 (A): N 119.492 119.492 120.895 -1.403 RESID 35 (A): HA 3.768 3.768 3.822 -0.054 RESID 35 (A): C 179.297 179.297 179.498 -0.201 RESID 35 (A): CA 55.023 55.023 55.028 -0.005 RESID 35 (A): CB 18.191 18.191 18.354 -0.163 RESID 35 (A): H 8.634 8.634 7.765 0.869 RESID 36 (K): N 118.470 118.470 118.784 -0.314 RESID 36 (K): HA 3.931 3.931 3.943 -0.012 RESID 36 (K): C 178.223 178.223 178.911 -0.688 RESID 36 (K): CA 59.195 59.195 59.768 -0.573 RESID 36 (K): CB 32.055 32.055 32.224 -0.169 RESID 36 (K): H 7.704 7.704 7.530 0.174 RESID 37 (D): N 120.075 120.075 118.947 1.128 RESID 37 (D): HA 4.403 4.403 4.602 -0.199 RESID 37 (D): C 179.334 179.334 178.563 0.771 RESID 37 (D): CA 57.181 57.181 57.082 0.099 RESID 37 (D): CB 39.977 39.977 40.789 -0.812 RESID 37 (D): H 8.203 8.203 7.611 0.592 RESID 38 (V): N 118.202 118.202 119.126 -0.924 RESID 38 (V): HA 3.623 3.623 3.659 -0.036 RESID 38 (V): C 177.017 177.017 177.481 -0.464 RESID 38 (V): CA 65.668 65.668 65.959 -0.291 RESID 38 (V): CB 31.237 31.237 30.913 0.324 RESID 38 (V): H 8.215 8.215 7.712 0.503 RESID 39 (K): N 119.236 119.236 119.516 -0.280 RESID 39 (K): HA 3.810 3.810 4.004 -0.194 RESID 39 (K): C 178.575 178.575 178.935 -0.360 RESID 39 (K): CA 59.713 59.713 59.501 0.213 RESID 39 (K): CB 32.091 32.091 31.958 0.133 RESID 39 (K): H 7.780 7.780 7.414 0.366 RESID 40 (D): N 118.227 118.227 119.238 -1.011 RESID 40 (D): HA 4.452 4.452 4.433 0.019 RESID 40 (D): C 178.137 178.137 178.120 0.017 RESID 40 (D): CA 56.423 56.423 57.574 -1.151 RESID 40 (D): CB 40.410 40.410 40.718 -0.308 RESID 40 (D): H 8.273 8.273 7.681 0.592 RESID 41 (E): N 119.896 119.896 119.380 0.516 RESID 41 (E): HA 4.231 4.231 4.413 -0.182 RESID 41 (E): C 177.849 177.849 179.153 -1.304 RESID 41 (E): CA 57.385 57.385 57.688 -0.304 RESID 41 (E): CB 29.731 29.731 29.427 0.304 RESID 41 (E): H 7.875 7.875 7.489 0.386 RESID 42 (L): N 119.906 119.906 119.136 0.770 RESID 42 (L): HA 4.124 4.124 4.045 0.079 RESID 42 (L): C 178.276 178.276 178.519 -0.243 RESID 42 (L): CA 56.713 56.713 57.759 -1.046 RESID 42 (L): CB 42.148 42.148 41.771 0.377 RESID 42 (L): H 7.952 7.952 7.930 0.022 RESID 43 (E): N 117.735 117.735 114.891 2.844 RESID 43 (E): HA 4.135 4.135 4.327 -0.192 RESID 43 (E): C 177.582 177.582 176.409 1.173 RESID 43 (E): CA 58.804 58.804 57.157 1.647 RESID 43 (E): CB 29.571 29.571 30.892 -1.321 RESID 43 (E): H 8.020 8.020 8.026 -0.006 RESID 44 (E): N 116.308 116.308 119.679 -3.371 RESID 44 (E): HA 4.416 4.416 4.509 -0.093 RESID 44 (E): C 177.133 177.133 175.553 1.580 RESID 44 (E): CA 56.448 56.448 55.897 0.551 RESID 44 (E): CB 31.114 31.114 31.011 0.103 RESID 44 (E): H 8.128 8.128 7.968 0.160 RESID 45 (G): N 109.450 109.450 115.418 -5.968 RESID 45 (G): C 173.685 173.685 173.051 0.634 RESID 45 (G): CA 45.374 45.374 44.701 0.673 RESID 45 (G): H 8.156 8.156 8.683 -0.527 RESID 46 (D): N 120.995 120.995 123.516 -2.521 RESID 46 (D): HA 4.688 4.688 4.838 -0.150 RESID 46 (D): C 176.375 176.375 175.500 0.875 RESID 46 (D): CA 53.625 53.625 53.900 -0.275 RESID 46 (D): CB 41.207 41.207 42.364 -1.157 RESID 46 (D): H 8.467 8.467 8.655 -0.188 RESID 47 (A): N 124.626 124.626 128.034 -3.408 RESID 47 (A): HA 4.123 4.123 4.009 0.114 RESID 47 (A): C 178.084 178.084 178.232 -0.148 RESID 47 (A): CA 53.941 53.941 55.048 -1.107 RESID 47 (A): CB 18.984 18.984 18.902 0.082 RESID 47 (A): H 8.483 8.483 8.551 -0.068 RESID 48 (K): N 118.214 118.214 118.959 -0.745 RESID 48 (K): HA 3.801 3.801 4.007 -0.206 RESID 48 (K): C 177.582 177.582 178.431 -0.849 RESID 48 (K): CA 60.112 60.112 58.727 1.385 RESID 48 (K): CB 32.160 32.160 31.873 0.287 RESID 48 (K): H 8.349 8.349 7.951 0.398 RESID 49 (N): N 116.387 116.387 118.074 -1.687 RESID 49 (N): HA 4.508 4.508 4.761 -0.253 RESID 49 (N): C 177.753 177.753 177.573 0.180 RESID 49 (N): CA 55.981 55.981 56.259 -0.278 RESID 49 (N): CB 38.365 38.365 38.282 0.083 RESID 49 (N): H 8.184 8.184 8.329 -0.144 RESID 50 (M): N 118.627 118.627 118.420 0.207 RESID 50 (M): HA 4.335 4.335 4.269 0.066 RESID 50 (M): C 178.683 178.683 178.945 -0.262 RESID 50 (M): CA 57.203 57.203 58.033 -0.830 RESID 50 (M): CB 32.289 32.289 31.833 0.456 RESID 50 (M): H 8.189 8.189 7.409 0.780 RESID 51 (I): N 120.778 120.778 119.529 1.249 RESID 51 (I): HA 3.693 3.693 3.687 0.006 RESID 51 (I): C 177.667 177.667 178.148 -0.481 RESID 51 (I): CA 65.364 65.364 65.406 -0.042 RESID 51 (I): CB 37.284 37.284 37.419 -0.135 RESID 51 (I): H 8.475 8.475 8.037 0.438 RESID 52 (E): N 120.715 120.715 119.446 1.269 RESID 52 (E): HA 3.839 3.839 4.068 -0.229 RESID 52 (E): C 178.201 178.201 178.833 -0.632 RESID 52 (E): CA 60.127 60.127 59.335 0.792 RESID 52 (E): CB 29.246 29.246 29.222 0.024 RESID 52 (E): H 8.372 8.372 8.277 0.095 RESID 53 (K): N 118.426 118.426 118.665 -0.239 RESID 53 (K): HA 4.130 4.130 4.149 -0.019 RESID 53 (K): C 179.163 179.163 178.771 0.392 RESID 53 (K): CA 59.087 59.087 58.407 0.680 RESID 53 (K): CB 32.150 32.150 32.181 -0.031 RESID 53 (K): H 7.766 7.766 7.663 0.103 RESID 54 (F): N 120.522 120.522 122.171 -1.649 RESID 54 (F): HA 4.102 4.102 4.242 -0.140 RESID 54 (F): C 176.920 176.920 176.995 -0.075 RESID 54 (F): CA 61.537 61.537 61.011 0.526 RESID 54 (F): CB 39.412 39.412 39.575 -0.163 RESID 54 (F): H 7.990 7.990 8.423 -0.433 RESID 55 (R): N 120.870 120.870 119.919 0.951 RESID 55 (R): HA 3.826 3.826 3.936 -0.110 RESID 55 (R): C 178.383 178.383 177.925 0.458 RESID 55 (R): CA 59.960 59.960 59.742 0.218 RESID 55 (R): CB 32.115 32.115 29.775 2.340 RESID 55 (R): H 8.774 8.774 8.124 0.650 RESID 56 (D): N 119.776 119.776 119.225 0.551 RESID 56 (D): HA 4.327 4.327 4.358 -0.031 RESID 56 (D): C 179.398 179.398 178.692 0.706 RESID 56 (D): CA 57.556 57.556 57.632 -0.076 RESID 56 (D): CB 39.817 39.817 40.739 -0.922 RESID 56 (D): H 8.491 8.491 7.832 0.659 RESID 57 (E): N 120.418 120.418 118.651 1.767 RESID 57 (E): HA 4.053 4.053 4.080 -0.027 RESID 57 (E): C 179.708 179.708 178.650 1.058 RESID 57 (E): CA 58.894 58.894 58.253 0.641 RESID 57 (E): CB 29.376 29.376 29.397 -0.021 RESID 57 (E): H 7.894 7.894 7.554 0.340 RESID 58 (M): N 119.674 119.674 120.265 -0.591 RESID 58 (M): HA 4.090 4.090 3.974 0.116 RESID 58 (M): C 178.137 178.137 177.996 0.141 RESID 58 (M): CA 58.568 58.568 57.972 0.596 RESID 58 (M): CB 31.846 31.846 32.280 -0.434 RESID 58 (M): H 8.352 8.352 8.022 0.330 RESID 59 (E): N 119.770 119.770 118.572 1.198 RESID 59 (E): HA 3.950 3.950 3.965 -0.015 RESID 59 (E): C 178.939 178.939 178.675 0.264 RESID 59 (E): CA 59.744 59.744 59.698 0.046 RESID 59 (E): CB 29.177 29.177 29.454 -0.277 RESID 59 (E): H 8.717 8.717 7.861 0.856 RESID 60 (Q): N 117.895 117.895 119.599 -1.704 RESID 60 (Q): HA 3.971 3.971 4.049 -0.078 RESID 60 (Q): C 178.052 178.052 178.613 -0.561 RESID 60 (Q): CA 58.254 58.254 58.852 -0.598 RESID 60 (Q): CB 28.118 28.118 28.597 -0.479 RESID 60 (Q): H 7.613 7.613 7.473 0.140 RESID 61 (M): N 118.464 118.464 115.732 2.732 RESID 61 (M): HA 4.080 4.080 4.276 -0.196 RESID 61 (M): C 178.545 178.545 178.368 0.177 RESID 61 (M): CA 58.972 58.972 58.285 0.687 RESID 61 (M): CB 32.309 32.309 32.425 -0.116 RESID 61 (M): H 7.943 7.943 7.972 -0.029 RESID 62 (Y): N 119.118 119.118 122.861 -3.743 RESID 62 (Y): HA 4.160 4.160 4.423 -0.263 RESID 62 (Y): C 176.118 176.118 176.415 -0.297 RESID 62 (Y): CA 60.251 60.251 60.965 -0.714 RESID 62 (Y): CB 38.389 38.389 38.553 -0.164 RESID 62 (Y): H 8.313 8.313 7.953 0.360 RESID 63 (K): N 117.899 117.899 117.114 0.785 RESID 63 (K): HA 3.796 3.796 3.841 -0.045 RESID 63 (K): C 178.470 178.470 177.740 0.730 RESID 63 (K): CA 58.802 58.802 57.750 1.052 RESID 63 (K): CB 32.018 32.018 32.097 -0.079 RESID 63 (K): H 7.806 7.806 7.729 0.077 RESID 64 (D): N 116.931 116.931 118.955 -2.024 RESID 64 (D): HA 4.485 4.485 4.464 0.021 RESID 64 (D): C 176.460 176.460 175.928 0.532 RESID 64 (D): CA 55.640 55.640 55.489 0.151 RESID 64 (D): CB 41.196 41.196 41.635 -0.438 RESID 64 (D): H 7.771 7.771 7.756 0.015 RESID 65 (A): N 121.417 121.417 120.993 0.424 RESID 65 (A): HA 4.592 4.592 4.669 -0.077 RESID 65 (A): C 180.460 180.460 174.641 5.819 RESID 65 (A): CA 50.223 50.223 49.636 0.587 RESID 65 (A): CB 18.275 18.275 19.951 -1.676 RESID 65 (A): H 7.536 7.536 7.463 0.073 RESID 66 (P): HA 3.972 3.972 4.298 -0.326 RESID 66 (P): CA 64.059 64.059 62.055 2.004 RESID 66 (P): CB 31.377 31.377 30.253 1.124 RESID 67 (N): HA 4.450 4.450 4.713 -0.263 RESID 67 (N): CA 56.342 56.342 52.523 3.819 RESID 67 (N): CB 40.583 40.583 37.304 3.279 RESID 68 (A): HA 4.287 4.287 3.923 0.364 RESID 68 (A): C 180.039 180.039 178.752 1.287 RESID 68 (A): CA 54.958 54.958 54.766 0.192 RESID 68 (A): CB 18.837 18.837 17.194 1.643 RESID 69 (V): N 119.699 119.699 120.731 -1.032 RESID 69 (V): HA 3.809 3.809 3.741 0.068 RESID 69 (V): C 178.578 178.578 177.546 1.032 RESID 69 (V): CA 65.910 65.910 65.575 0.335 RESID 69 (V): CB 31.321 31.321 31.231 0.090 RESID 69 (V): H 7.968 7.968 8.147 -0.179 RESID 70 (M): N 119.158 119.158 118.794 0.364 RESID 70 (M): HA 4.411 4.411 4.060 0.351 RESID 70 (M): C 177.858 177.858 177.658 0.200 RESID 70 (M): CA 56.540 56.540 58.880 -2.340 RESID 70 (M): CB 31.927 31.927 32.279 -0.352 RESID 70 (M): H 8.195 8.195 7.641 0.554 RESID 71 (E): N 119.109 119.109 119.779 -0.670 RESID 71 (E): HA 3.522 3.522 3.468 0.054 RESID 71 (E): C 178.949 178.949 178.382 0.567 RESID 71 (E): CA 59.801 59.801 59.771 0.030 RESID 71 (E): CB 29.687 29.687 29.235 0.452 RESID 71 (E): H 8.122 8.122 7.775 0.347 RESID 72 (Q): N 118.471 118.471 119.202 -0.731 RESID 72 (Q): HA 4.122 4.122 4.090 0.032 RESID 72 (Q): C 178.597 178.597 178.561 0.036 RESID 72 (Q): CA 58.515 58.515 58.581 -0.066 RESID 72 (Q): CB 28.111 28.111 28.189 -0.078 RESID 72 (Q): H 7.662 7.662 7.742 -0.080 RESID 73 (L): N 120.880 120.880 120.162 0.718 RESID 73 (L): HA 4.044 4.044 3.951 0.093 RESID 73 (L): C 178.992 178.992 179.045 -0.053 RESID 73 (L): CA 58.047 58.047 57.932 0.115 RESID 73 (L): CB 41.377 41.377 41.648 -0.271 RESID 73 (L): H 8.170 8.170 8.239 -0.069 RESID 74 (L): N 119.628 119.628 119.898 -0.270 RESID 74 (L): HA 3.952 3.952 3.793 0.159 RESID 74 (L): C 179.088 179.088 178.506 0.582 RESID 74 (L): CA 57.774 57.774 58.019 -0.245 RESID 74 (L): CB 41.067 41.067 41.643 -0.576 RESID 74 (L): H 8.396 8.396 7.551 0.845 RESID 75 (E): N 119.588 119.588 118.715 0.873 RESID 75 (E): HA 4.045 4.045 3.860 0.185 RESID 75 (E): C 179.772 179.772 178.877 0.895 RESID 75 (E): CA 59.261 59.261 59.788 -0.527 RESID 75 (E): CB 28.867 28.867 29.446 -0.579 RESID 75 (E): H 7.622 7.622 8.174 -0.552 RESID 76 (E): N 118.750 118.750 118.951 -0.201 RESID 76 (E): HA 4.089 4.089 4.092 -0.003 RESID 76 (E): C 180.103 180.103 179.343 0.760 RESID 76 (E): CA 59.109 59.109 58.849 0.260 RESID 76 (E): CB 29.365 29.365 29.231 0.134 RESID 76 (E): H 8.127 8.127 7.866 0.261 RESID 77 (I): N 121.044 121.044 120.256 0.788 RESID 77 (I): HA 3.824 3.824 3.672 0.152 RESID 77 (I): C 177.219 177.219 178.048 -0.829 RESID 77 (I): CA 64.546 64.546 65.501 -0.955 RESID 77 (I): CB 37.147 37.147 37.829 -0.682 RESID 77 (I): H 8.715 8.715 8.025 0.690 RESID 78 (E): N 121.847 121.847 120.318 1.529 RESID 78 (E): HA 4.042 4.042 3.993 0.049 RESID 78 (E): C 179.644 179.644 178.810 0.834 RESID 78 (E): CA 59.486 59.486 59.782 -0.296 RESID 78 (E): CB 28.986 28.986 29.461 -0.475 RESID 78 (E): H 8.161 8.161 7.861 0.300 RESID 79 (K): N 118.842 118.842 119.377 -0.535 RESID 79 (K): HA 3.962 3.962 4.065 -0.103 RESID 79 (K): C 179.729 179.729 179.174 0.555 RESID 79 (K): CA 59.741 59.741 59.399 0.342 RESID 79 (K): CB 32.430 32.430 32.354 0.076 RESID 79 (K): H 7.756 7.756 7.945 -0.189 RESID 80 (L): N 120.440 120.440 120.129 0.311 RESID 80 (L): HA 4.053 4.053 4.123 -0.070 RESID 80 (L): C 178.939 178.939 178.610 0.329 RESID 80 (L): CA 57.955 57.955 57.237 0.718 RESID 80 (L): CB 41.676 41.676 41.160 0.516 RESID 80 (L): H 7.805 7.805 8.170 -0.365 RESID 81 (L): N 119.519 119.519 120.385 -0.866 RESID 81 (L): HA 3.955 3.955 3.855 0.100 RESID 81 (L): C 179.366 179.366 178.905 0.461 RESID 81 (L): CA 57.776 57.776 58.298 -0.522 RESID 81 (L): CB 41.617 41.617 41.581 0.036 RESID 81 (L): H 8.423 8.423 7.638 0.785 RESID 82 (K): N 119.070 119.070 117.756 1.314 RESID 82 (K): HA 4.131 4.131 3.984 0.147 RESID 82 (K): C 179.237 179.237 178.959 0.278 RESID 82 (K): CA 58.872 58.872 59.638 -0.766 RESID 82 (K): CB 32.212 32.212 32.105 0.107 RESID 82 (K): H 7.804 7.804 7.854 -0.050 RESID 83 (K): N 119.647 119.647 119.165 0.482 RESID 83 (K): HA 4.241 4.241 4.196 0.045 RESID 83 (K): C 178.234 178.234 178.045 0.189 RESID 83 (K): CA 57.328 57.328 58.833 -1.505 RESID 83 (K): CB 32.189 32.189 32.520 -0.331 RESID 83 (K): H 7.737 7.737 7.805 -0.068 RESID 84 (A): N 122.121 122.121 118.922 3.199 RESID 84 (A): HA 4.070 4.070 4.397 -0.327 RESID 84 (A): C 179.003 179.003 177.302 1.701 RESID 84 (A): CA 53.922 53.922 52.956 0.966 RESID 84 (A): CB 18.175 18.175 19.993 -1.818 RESID 84 (A): H 8.259 8.259 7.754 0.505 RESID 85 (G): N 105.518 105.518 106.245 -0.727 RESID 85 (G): C 174.759 174.759 173.451 1.308 RESID 85 (G): CA 45.737 45.737 45.490 0.246 RESID 85 (G): H 8.191 8.191 7.649 0.542 RESID 86 (S): N 114.680 114.680 115.848 -1.168 RESID 86 (S): HA 4.512 4.512 4.225 0.287 RESID 86 (S): C 174.452 174.452 174.405 0.047 RESID 86 (S): CA 58.641 58.641 60.000 -1.359 RESID 86 (S): CB 63.751 63.751 62.395 1.357 RESID 86 (S): H 7.884 7.884 8.428 -0.544 RESID 87 (L): N 122.300 122.300 115.734 6.566 RESID 87 (L): HA 4.332 4.332 4.049 0.283 RESID 87 (L): C 176.845 176.845 175.820 1.025 RESID 87 (L): CA 54.992 54.992 56.079 -1.087 RESID 87 (L): CB 41.924 41.924 41.162 0.762 RESID 87 (L): H 7.806 7.806 8.097 -0.291 RESID 88 (V): N 120.869 120.869 119.172 1.697 RESID 88 (V): HA 4.387 4.387 4.407 -0.020 RESID 88 (V): C 174.367 174.367 173.759 0.608 RESID 88 (V): CA 59.756 59.756 60.389 -0.633 RESID 88 (V): CB 32.378 32.378 34.160 -1.782 RESID 88 (V): H 7.849 7.849 7.555 0.294 RESID 89 (P): HA 4.412 4.412 4.964 -0.552 RESID 89 (P): C 176.898 176.898 175.796 1.102 RESID 89 (P): CA 62.929 62.929 63.462 -0.533 RESID 89 (P): CB 31.926 31.926 30.860 1.067 RESID 90 (R): N 121.893 121.893 126.020 -4.127 RESID 90 (R): HA 4.291 4.291 4.418 -0.127 RESID 90 (R): C 177.081 177.081 175.495 1.586 RESID 90 (R): CA 56.325 56.325 56.473 -0.148 RESID 90 (R): CB 30.554 30.554 32.269 -1.715 RESID 90 (R): H 8.528 8.528 8.627 -0.099 RESID 91 (G): N 109.932 109.932 106.612 3.320 RESID 91 (G): C 174.324 174.324 172.885 1.439 RESID 91 (G): CA 45.293 45.293 44.926 0.367 RESID 91 (G): H 8.551 8.551 8.264 0.287 RESID 92 (S): N 115.612 115.612 116.177 -0.565 RESID 92 (S): HA 4.407 4.407 4.656 -0.249 RESID 92 (S): C 174.463 174.463 174.196 0.267 RESID 92 (S): CA 58.310 58.310 59.142 -0.832 RESID 92 (S): CB 63.616 63.616 63.906 -0.289 RESID 92 (S): H 8.183 8.183 8.054 0.129 RESID 93 (Y): N 122.140 122.140 122.847 -0.707 RESID 93 (Y): HA 4.506 4.506 4.672 -0.166 RESID 93 (Y): C 175.659 175.659 174.539 1.120 RESID 93 (Y): CA 58.105 58.105 57.290 0.815 RESID 93 (Y): CB 38.291 38.291 39.685 -1.394 RESID 93 (Y): H 8.206 8.206 8.230 -0.024 RESID 94 (L): N 123.025 123.025 124.827 -1.802 RESID 94 (L): HA 4.199 4.199 4.326 -0.127 RESID 94 (L): C 177.037 177.037 176.607 0.430 RESID 94 (L): CA 54.945 54.945 54.533 0.412 RESID 94 (L): CB 42.166 42.166 42.490 -0.324 RESID 94 (L): H 8.007 8.007 7.911 0.096 RESID 95 (E): N 120.848 120.848 123.555 -2.707 RESID 95 (E): HA 4.116 4.116 4.151 -0.035 RESID 95 (E): C 176.268 176.268 175.709 0.559 RESID 95 (E): CA 56.713 56.713 56.363 0.350 RESID 95 (E): CB 30.046 30.046 29.756 0.290 RESID 95 (E): H 8.141 8.141 8.762 -0.621 RESID 96 (H): N 119.288 119.288 115.443 3.845 RESID 96 (H): HA 4.570 4.570 4.008 0.562 RESID 96 (H): C 174.100 174.100 173.758 0.342 RESID 96 (H): CA 55.839 55.839 55.862 -0.023 RESID 96 (H): CB 30.404 30.404 28.581 1.823 RESID 96 (H): H 8.144 8.144 7.778 0.366 RESID 97 (H): N 125.622 125.622 119.992 5.630 RESID 97 (H): C 179.480 179.480 175.058 4.422 RESID 97 (H): CA 57.447 57.447 55.922 1.525 RESID 97 (H): CB 30.754 30.754 29.292 1.462 RESID 97 (H): H 8.017 8.017 8.402 -0.385 N HA C CA CB H RESID 3 (E): 4.292 -0.233 2.476 3.221 1.697 0.685 RESID 4 (E): 2.434 0.130 2.736 1.838 1.511 1.061 RESID 5 (R): 0.419 -0.045 -0.057 -0.025 -0.425 0.240 RESID 6 (K): -0.310 -0.093 0.273 0.679 0.500 0.253 RESID 7 (K): -1.568 0.031 0.306 -0.471 0.207 -0.116 RESID 8 (L): -0.970 0.033 0.206 -0.383 -0.391 -0.333 RESID 9 (L): 0.930 0.025 0.068 0.088 -0.395 0.372 RESID 10 (E): -0.747 0.038 0.804 -0.076 0.106 -0.040 RESID 11 (K): -0.874 -0.017 0.156 0.112 0.032 -0.094 RESID 12 (L): -0.850 -0.024 -0.181 -0.631 0.282 0.434 RESID 13 (E): -0.215 -0.198 -1.236 0.687 0.454 0.246 RESID 14 (K): -2.650 0.064 0.086 -0.415 -0.295 -0.218 RESID 15 (I): -0.818 0.048 -0.362 -0.349 0.220 -0.429 RESID 16 (L): -0.431 -0.042 0.955 -0.163 -0.157 0.577 RESID 17 (D): -0.188 0.032 -0.236 -0.166 -0.808 0.211 RESID 18 (E): 0.793 -0.007 0.501 0.772 -0.802 0.181 RESID 19 (V): -1.199 0.076 -0.310 -1.400 -0.044 0.208 RESID 20 (T): -1.293 -0.241 -1.118 -0.286 0.112 0.178 RESID 21 (D): -1.069 -0.096 -0.193 -0.642 0.528 0.174 RESID 22 (G): 0.673 ----- -0.531 -0.100 ----- 0.262 RESID 23 (A): -0.050 -0.026 -1.683 0.514 -1.562 0.199 RESID 24 (P): ----- 0.248 1.092 -2.181 -0.365 ----- RESID 25 (D): 5.550 -0.339 2.554 3.531 0.001 0.984 RESID 26 (E): -3.657 -0.191 1.200 1.964 -0.935 0.730 RESID 27 (A): -1.746 0.074 -0.803 -0.363 1.141 -0.528 RESID 28 (R): -1.079 -0.294 -0.535 0.731 -0.862 -0.033 RESID 29 (E): 0.141 0.013 0.134 0.456 0.234 -0.166 RESID 30 (R): -1.117 0.002 0.671 -0.222 -0.356 0.245 RESID 31 (I): 1.768 -0.176 -1.188 -1.069 -0.557 0.814 RESID 32 (E): 0.477 -0.023 0.754 0.201 0.332 0.187 RESID 33 (K): 0.110 -0.014 -0.985 0.198 -0.478 0.379 RESID 34 (L): 0.390 0.046 0.074 -0.049 -0.011 0.193 RESID 35 (A): -1.403 -0.054 -0.201 -0.005 -0.163 0.869 RESID 36 (K): -0.314 -0.012 -0.688 -0.573 -0.169 0.174 RESID 37 (D): 1.128 -0.199 0.771 0.099 -0.812 0.592 RESID 38 (V): -0.924 -0.036 -0.464 -0.291 0.324 0.503 RESID 39 (K): -0.280 -0.194 -0.360 0.213 0.133 0.366 RESID 40 (D): -1.011 0.019 0.017 -1.151 -0.308 0.592 RESID 41 (E): 0.516 -0.182 -1.304 -0.304 0.304 0.386 RESID 42 (L): 0.770 0.079 -0.243 -1.046 0.377 0.022 RESID 43 (E): 2.844 -0.192 1.173 1.647 -1.321 -0.006 RESID 44 (E): -3.371 -0.093 1.580 0.551 0.103 0.160 RESID 45 (G): -5.968 ----- 0.634 0.673 ----- -0.527 RESID 46 (D): -2.521 -0.150 0.875 -0.275 -1.157 -0.188 RESID 47 (A): -3.408 0.114 -0.148 -1.107 0.082 -0.068 RESID 48 (K): -0.745 -0.206 -0.849 1.385 0.287 0.398 RESID 49 (N): -1.687 -0.253 0.180 -0.278 0.083 -0.144 RESID 50 (M): 0.207 0.066 -0.262 -0.830 0.456 0.780 RESID 51 (I): 1.249 0.006 -0.481 -0.042 -0.135 0.438 RESID 52 (E): 1.269 -0.229 -0.632 0.792 0.024 0.095 RESID 53 (K): -0.239 -0.019 0.392 0.680 -0.031 0.103 RESID 54 (F): -1.649 -0.140 -0.075 0.526 -0.163 -0.433 RESID 55 (R): 0.951 -0.110 0.458 0.218 2.340 0.650 RESID 56 (D): 0.551 -0.031 0.706 -0.076 -0.922 0.659 RESID 57 (E): 1.767 -0.027 1.058 0.641 -0.021 0.340 RESID 58 (M): -0.591 0.116 0.141 0.596 -0.434 0.330 RESID 59 (E): 1.198 -0.015 0.264 0.046 -0.277 0.856 RESID 60 (Q): -1.704 -0.078 -0.561 -0.598 -0.479 0.140 RESID 61 (M): 2.732 -0.196 0.177 0.687 -0.116 -0.029 RESID 62 (Y): -3.743 -0.263 -0.297 -0.714 -0.164 0.360 RESID 63 (K): 0.785 -0.045 0.730 1.052 -0.079 0.077 RESID 64 (D): -2.024 0.021 0.532 0.151 -0.438 0.015 RESID 65 (A): 0.424 -0.077 5.819 0.587 -1.676 0.073 RESID 66 (P): ----- -0.326 ----- 2.004 1.124 ----- RESID 67 (N): ----- -0.263 ----- 3.819 3.279 ----- RESID 68 (A): ----- 0.364 1.287 0.192 1.643 ----- RESID 69 (V): -1.032 0.068 1.032 0.335 0.090 -0.179 RESID 70 (M): 0.364 0.351 0.200 -2.340 -0.352 0.554 RESID 71 (E): -0.670 0.054 0.567 0.030 0.452 0.347 RESID 72 (Q): -0.731 0.032 0.036 -0.066 -0.078 -0.080 RESID 73 (L): 0.718 0.093 -0.053 0.115 -0.271 -0.069 RESID 74 (L): -0.270 0.159 0.582 -0.245 -0.576 0.845 RESID 75 (E): 0.873 0.185 0.895 -0.527 -0.579 -0.552 RESID 76 (E): -0.201 -0.003 0.760 0.260 0.134 0.261 RESID 77 (I): 0.788 0.152 -0.829 -0.955 -0.682 0.690 RESID 78 (E): 1.529 0.049 0.834 -0.296 -0.475 0.300 RESID 79 (K): -0.535 -0.103 0.555 0.342 0.076 -0.189 RESID 80 (L): 0.311 -0.070 0.329 0.718 0.516 -0.365 RESID 81 (L): -0.866 0.100 0.461 -0.522 0.036 0.785 RESID 82 (K): 1.314 0.147 0.278 -0.766 0.107 -0.050 RESID 83 (K): 0.482 0.045 0.189 -1.505 -0.331 -0.068 RESID 84 (A): 3.199 -0.327 1.701 0.966 -1.818 0.505 RESID 85 (G): -0.727 ----- 1.308 0.246 ----- 0.542 RESID 86 (S): -1.168 0.287 0.047 -1.359 1.357 -0.544 RESID 87 (L): 6.566 0.283 1.025 -1.087 0.762 -0.291 RESID 88 (V): 1.697 -0.020 0.608 -0.633 -1.782 0.294 RESID 89 (P): ----- -0.552 1.102 -0.533 1.067 ----- RESID 90 (R): -4.127 -0.127 1.586 -0.148 -1.715 -0.099 RESID 91 (G): 3.320 ----- 1.439 0.367 ----- 0.287 RESID 92 (S): -0.565 -0.249 0.267 -0.832 -0.289 0.129 RESID 93 (Y): -0.707 -0.166 1.120 0.815 -1.394 -0.024 RESID 94 (L): -1.802 -0.127 0.430 0.412 -0.324 0.096 RESID 95 (E): -2.707 -0.035 0.559 0.350 0.290 -0.621 RESID 96 (H): 3.845 0.562 0.342 -0.023 1.823 0.366 RESID 97 (H): 5.630 ----- 4.422 1.525 1.462 -0.385 DATA CS_STAT_INFO N RMS: 2.041 ppm Count: 90 Average Difference: 0.039 +/- 2.052 ppm DATA CS_STAT_INFO HA RMS: 0.172 ppm Count: 99 Average Difference: 0.021 +/- 0.171 ppm DATA CS_STAT_INFO C RMS: 1.144 ppm Count: 94 Average Difference: -0.408 +/- 1.075 ppm DATA CS_STAT_INFO CA RMS: 1.008 ppm Count: 96 Average Difference: -0.091 +/- 1.009 ppm DATA CS_STAT_INFO CB RMS: 0.853 ppm Count: 92 Average Difference: 0.012 +/- 0.858 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 90 Average Difference: -0.188 +/- 0.381 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.316 4.316 4.210 0.106 RESID 2 (Q): C 177.028 177.028 176.423 0.605 RESID 2 (Q): CA 56.800 56.800 56.517 0.283 RESID 2 (Q): CB 28.884 28.884 28.446 0.438 RESID 3 (E): N 123.654 123.654 124.308 -0.654 RESID 3 (E): HA 4.077 4.077 3.914 0.163 RESID 3 (E): C 177.945 177.945 175.859 2.086 RESID 3 (E): CA 59.110 59.110 58.932 0.178 RESID 3 (E): CB 29.343 29.343 28.859 0.484 RESID 3 (E): H 8.995 8.995 8.623 0.372 RESID 4 (E): N 119.237 119.237 119.862 -0.625 RESID 4 (E): HA 4.069 4.069 4.576 -0.507 RESID 4 (E): C 178.815 178.815 176.180 2.635 RESID 4 (E): CA 59.152 59.152 55.091 4.061 RESID 4 (E): CB 29.218 29.218 30.348 -1.130 RESID 4 (E): H 8.837 8.837 8.191 0.646 RESID 5 (R): N 120.052 120.052 122.166 -2.114 RESID 5 (R): HA 3.951 3.951 3.888 0.063 RESID 5 (R): C 177.324 177.324 177.421 -0.097 RESID 5 (R): CA 59.241 59.241 60.066 -0.825 RESID 5 (R): CB 29.981 29.981 30.183 -0.202 RESID 5 (R): H 7.884 7.884 8.019 -0.135 RESID 6 (K): N 119.327 119.327 118.332 0.995 RESID 6 (K): HA 3.980 3.980 4.036 -0.056 RESID 6 (K): C 178.939 178.939 178.724 0.215 RESID 6 (K): CA 59.332 59.332 59.370 -0.038 RESID 6 (K): CB 32.154 32.154 31.680 0.474 RESID 6 (K): H 7.998 7.998 8.413 -0.415 RESID 7 (K): N 117.908 117.908 119.316 -1.408 RESID 7 (K): HA 4.096 4.096 4.114 -0.018 RESID 7 (K): C 179.332 179.332 179.314 0.018 RESID 7 (K): CA 58.767 58.767 58.057 0.710 RESID 7 (K): CB 32.297 32.297 31.826 0.471 RESID 7 (K): H 7.917 7.917 7.583 0.334 RESID 8 (L): N 120.724 120.724 119.776 0.948 RESID 8 (L): HA 4.049 4.049 4.005 0.044 RESID 8 (L): C 178.490 178.490 178.776 -0.286 RESID 8 (L): CA 57.689 57.689 58.531 -0.842 RESID 8 (L): CB 41.605 41.605 41.434 0.171 RESID 8 (L): H 7.686 7.686 7.759 -0.073 RESID 9 (L): N 118.886 118.886 115.192 3.694 RESID 9 (L): HA 3.938 3.938 4.089 -0.151 RESID 9 (L): C 178.981 178.981 178.766 0.215 RESID 9 (L): CA 57.958 57.958 58.143 -0.185 RESID 9 (L): CB 40.842 40.842 40.636 0.206 RESID 9 (L): H 8.158 8.158 7.694 0.464 RESID 10 (E): N 119.000 119.000 120.566 -1.566 RESID 10 (E): HA 4.052 4.052 3.959 0.093 RESID 10 (E): C 179.601 179.601 179.211 0.390 RESID 10 (E): CA 59.278 59.278 59.639 -0.361 RESID 10 (E): CB 29.286 29.286 28.950 0.336 RESID 10 (E): H 8.069 8.069 8.473 -0.404 RESID 11 (K): N 119.446 119.446 119.598 -0.152 RESID 11 (K): HA 4.083 4.083 4.147 -0.064 RESID 11 (K): C 178.971 178.971 178.997 -0.026 RESID 11 (K): CA 58.772 58.772 58.723 0.049 RESID 11 (K): CB 31.996 31.996 32.731 -0.735 RESID 11 (K): H 7.676 7.676 7.520 0.156 RESID 12 (L): N 120.017 120.017 121.138 -1.121 RESID 12 (L): HA 3.884 3.884 3.976 -0.092 RESID 12 (L): C 177.977 177.977 178.565 -0.588 RESID 12 (L): CA 57.725 57.725 58.090 -0.365 RESID 12 (L): CB 41.577 41.577 41.310 0.267 RESID 12 (L): H 8.378 8.378 7.949 0.429 RESID 13 (E): N 117.914 117.914 118.479 -0.565 RESID 13 (E): HA 3.696 3.696 3.913 -0.217 RESID 13 (E): C 177.934 177.934 179.377 -1.443 RESID 13 (E): CA 60.116 60.116 59.523 0.593 RESID 13 (E): CB 29.398 29.398 28.920 0.478 RESID 13 (E): H 8.458 8.458 8.153 0.305 RESID 14 (K): N 117.629 117.629 119.363 -1.734 RESID 14 (K): HA 4.135 4.135 4.159 -0.024 RESID 14 (K): C 179.227 179.227 179.270 -0.043 RESID 14 (K): CA 58.866 58.866 57.786 1.080 RESID 14 (K): CB 32.127 32.127 32.094 0.033 RESID 14 (K): H 7.365 7.365 7.300 0.065 RESID 15 (I): N 119.583 119.583 121.339 -1.756 RESID 15 (I): HA 3.777 3.777 3.684 0.093 RESID 15 (I): C 178.009 178.009 177.782 0.227 RESID 15 (I): CA 64.889 64.889 65.592 -0.703 RESID 15 (I): CB 38.200 38.200 37.932 0.268 RESID 15 (I): H 7.726 7.726 7.997 -0.271 RESID 16 (L): N 118.601 118.601 119.216 -0.615 RESID 16 (L): HA 3.853 3.853 3.780 0.073 RESID 16 (L): C 179.729 179.729 178.918 0.811 RESID 16 (L): CA 57.842 57.842 58.078 -0.236 RESID 16 (L): CB 40.637 40.637 40.940 -0.303 RESID 16 (L): H 8.372 8.372 8.024 0.348 RESID 17 (D): N 120.008 120.008 118.491 1.517 RESID 17 (D): HA 4.336 4.336 4.302 0.034 RESID 17 (D): C 178.148 178.148 178.628 -0.480 RESID 17 (D): CA 57.289 57.289 57.407 -0.118 RESID 17 (D): CB 40.268 40.268 40.960 -0.692 RESID 17 (D): H 8.192 8.192 8.037 0.155 RESID 18 (E): N 119.362 119.362 118.915 0.447 RESID 18 (E): HA 4.151 4.151 4.208 -0.057 RESID 18 (E): C 179.653 179.653 179.186 0.467 RESID 18 (E): CA 59.255 59.255 58.638 0.617 RESID 18 (E): CB 29.200 29.200 29.949 -0.749 RESID 18 (E): H 7.860 7.860 7.710 0.150 RESID 19 (V): N 118.483 118.483 120.118 -1.635 RESID 19 (V): HA 3.826 3.826 3.767 0.059 RESID 19 (V): C 177.496 177.496 177.896 -0.400 RESID 19 (V): CA 64.897 64.897 67.161 -2.264 RESID 19 (V): CB 31.809 31.809 31.880 -0.071 RESID 19 (V): H 8.416 8.416 8.319 0.097 RESID 20 (T): N 112.904 112.904 111.475 1.429 RESID 20 (T): HA 3.856 3.856 3.960 -0.104 RESID 20 (T): C 175.894 175.894 175.943 -0.049 RESID 20 (T): CA 65.696 65.696 65.906 -0.210 RESID 20 (T): CB 68.587 68.587 68.842 -0.255 RESID 20 (T): H 7.985 7.985 8.007 -0.022 RESID 21 (D): N 120.510 120.510 120.891 -0.381 RESID 21 (D): HA 4.443 4.443 4.475 -0.032 RESID 21 (D): C 177.358 177.358 177.823 -0.465 RESID 21 (D): CA 56.368 56.368 56.231 0.137 RESID 21 (D): CB 40.873 40.873 40.969 -0.096 RESID 21 (D): H 7.935 7.935 7.664 0.271 RESID 22 (G): N 106.730 106.730 106.785 -0.055 RESID 22 (G): C 174.004 174.004 174.751 -0.747 RESID 22 (G): CA 44.827 44.827 44.972 -0.145 RESID 22 (G): H 7.939 7.939 7.789 0.150 RESID 23 (A): N 124.286 124.286 125.658 -1.372 RESID 23 (A): HA 4.508 4.508 4.522 -0.014 RESID 23 (A): C 174.921 174.921 175.547 -0.626 RESID 23 (A): CA 50.351 50.351 50.953 -0.602 RESID 23 (A): CB 17.504 17.504 18.365 -0.861 RESID 23 (A): H 7.531 7.531 7.416 0.115 RESID 24 (P): HA 4.563 4.563 4.477 0.086 RESID 24 (P): C 177.571 177.571 177.593 -0.022 RESID 24 (P): CA 62.490 62.490 62.043 0.447 RESID 24 (P): CB 32.098 32.098 32.380 -0.282 RESID 25 (D): N 122.828 122.828 120.965 1.863 RESID 25 (D): HA 4.255 4.255 4.226 0.029 RESID 25 (D): C 178.298 178.298 178.022 0.276 RESID 25 (D): CA 58.063 58.063 57.605 0.458 RESID 25 (D): CB 40.517 40.517 40.282 0.235 RESID 25 (D): H 8.779 8.779 8.739 0.040 RESID 26 (E): N 117.055 117.055 119.394 -2.339 RESID 26 (E): HA 4.135 4.135 4.154 -0.019 RESID 26 (E): C 177.454 177.454 178.394 -0.940 RESID 26 (E): CA 59.224 59.224 58.556 0.668 RESID 26 (E): CB 28.554 28.554 29.305 -0.751 RESID 26 (E): H 9.324 9.324 8.627 0.697 RESID 27 (A): N 120.789 120.789 122.159 -1.370 RESID 27 (A): HA 4.411 4.411 4.077 0.334 RESID 27 (A): C 178.065 178.065 179.157 -1.092 RESID 27 (A): CA 52.879 52.879 54.300 -1.421 RESID 27 (A): CB 19.896 19.896 18.401 1.496 RESID 27 (A): H 7.474 7.474 8.089 -0.615 RESID 28 (R): N 118.872 118.872 118.158 0.714 RESID 28 (R): HA 3.675 3.675 3.893 -0.218 RESID 28 (R): C 177.550 177.550 177.871 -0.321 RESID 28 (R): CA 60.602 60.602 59.711 0.891 RESID 28 (R): CB 29.544 29.544 30.136 -0.592 RESID 28 (R): H 7.803 7.803 8.238 -0.435 RESID 29 (E): N 117.512 117.512 118.578 -1.066 RESID 29 (E): HA 4.042 4.042 4.046 -0.004 RESID 29 (E): C 179.122 179.122 179.133 -0.011 RESID 29 (E): CA 59.607 59.607 59.485 0.122 RESID 29 (E): CB 29.241 29.241 28.784 0.457 RESID 29 (E): H 8.490 8.490 7.786 0.704 RESID 30 (R): N 119.240 119.240 118.032 1.208 RESID 30 (R): HA 4.134 4.134 4.143 -0.009 RESID 30 (R): C 179.248 179.248 179.049 0.199 RESID 30 (R): CA 58.829 58.829 58.246 0.583 RESID 30 (R): CB 29.865 29.865 29.530 0.334 RESID 30 (R): H 7.789 7.789 7.527 0.262 RESID 31 (I): N 120.920 120.920 120.493 0.427 RESID 31 (I): HA 3.738 3.738 3.857 -0.119 RESID 31 (I): C 177.089 177.089 178.153 -1.064 RESID 31 (I): CA 63.818 63.818 65.453 -1.635 RESID 31 (I): CB 37.085 37.085 37.881 -0.796 RESID 31 (I): H 8.256 8.256 7.750 0.506 RESID 32 (E): N 120.281 120.281 120.497 -0.216 RESID 32 (E): HA 3.936 3.936 4.038 -0.102 RESID 32 (E): C 179.429 179.429 179.205 0.224 RESID 32 (E): CA 59.559 59.559 59.950 -0.391 RESID 32 (E): CB 29.403 29.403 29.485 -0.082 RESID 32 (E): H 8.697 8.697 8.453 0.244 RESID 33 (K): N 119.737 119.737 119.102 0.635 RESID 33 (K): HA 4.058 4.058 4.174 -0.116 RESID 33 (K): C 178.159 178.159 179.294 -1.135 RESID 33 (K): CA 59.411 59.411 58.442 0.969 RESID 33 (K): CB 32.050 32.050 32.028 0.022 RESID 33 (K): H 7.764 7.764 7.669 0.095 RESID 34 (L): N 120.133 120.133 120.978 -0.845 RESID 34 (L): HA 4.232 4.232 4.131 0.101 RESID 34 (L): C 178.629 178.629 177.711 0.918 RESID 34 (L): CA 57.507 57.507 57.280 0.227 RESID 34 (L): CB 41.797 41.797 41.762 0.035 RESID 34 (L): H 7.790 7.790 7.758 0.032 RESID 35 (A): N 119.492 119.492 121.638 -2.146 RESID 35 (A): HA 3.768 3.768 3.824 -0.056 RESID 35 (A): C 179.297 179.297 179.446 -0.149 RESID 35 (A): CA 55.023 55.023 55.314 -0.291 RESID 35 (A): CB 18.191 18.191 17.956 0.235 RESID 35 (A): H 8.634 8.634 8.285 0.349 RESID 36 (K): N 118.470 118.470 118.412 0.058 RESID 36 (K): HA 3.931 3.931 3.951 -0.020 RESID 36 (K): C 178.223 178.223 178.322 -0.099 RESID 36 (K): CA 59.195 59.195 59.742 -0.547 RESID 36 (K): CB 32.055 32.055 32.424 -0.369 RESID 36 (K): H 7.704 7.704 8.066 -0.362 RESID 37 (D): N 120.075 120.075 118.988 1.087 RESID 37 (D): HA 4.403 4.403 4.592 -0.189 RESID 37 (D): C 179.334 179.334 178.873 0.461 RESID 37 (D): CA 57.181 57.181 57.173 0.008 RESID 37 (D): CB 39.977 39.977 40.808 -0.831 RESID 37 (D): H 8.203 8.203 7.595 0.608 RESID 38 (V): N 118.202 118.202 119.207 -1.005 RESID 38 (V): HA 3.623 3.623 3.576 0.047 RESID 38 (V): C 177.017 177.017 177.855 -0.838 RESID 38 (V): CA 65.668 65.668 66.102 -0.434 RESID 38 (V): CB 31.237 31.237 31.175 0.062 RESID 38 (V): H 8.215 8.215 8.102 0.113 RESID 39 (K): N 119.236 119.236 120.096 -0.860 RESID 39 (K): HA 3.810 3.810 3.934 -0.124 RESID 39 (K): C 178.575 178.575 179.053 -0.478 RESID 39 (K): CA 59.713 59.713 60.195 -0.482 RESID 39 (K): CB 32.091 32.091 31.974 0.117 RESID 39 (K): H 7.780 7.780 7.478 0.302 RESID 40 (D): N 118.227 118.227 119.405 -1.178 RESID 40 (D): HA 4.452 4.452 4.394 0.058 RESID 40 (D): C 178.137 178.137 178.591 -0.454 RESID 40 (D): CA 56.423 56.423 57.709 -1.286 RESID 40 (D): CB 40.410 40.410 40.534 -0.124 RESID 40 (D): H 8.273 8.273 7.791 0.482 RESID 41 (E): N 119.896 119.896 119.842 0.054 RESID 41 (E): HA 4.231 4.231 4.221 0.010 RESID 41 (E): C 177.849 177.849 179.064 -1.215 RESID 41 (E): CA 57.385 57.385 58.202 -0.817 RESID 41 (E): CB 29.731 29.731 29.415 0.316 RESID 41 (E): H 7.875 7.875 7.525 0.350 RESID 42 (L): N 119.906 119.906 119.116 0.790 RESID 42 (L): HA 4.124 4.124 4.050 0.074 RESID 42 (L): C 178.276 178.276 179.856 -1.580 RESID 42 (L): CA 56.713 56.713 57.816 -1.103 RESID 42 (L): CB 42.148 42.148 41.612 0.535 RESID 42 (L): H 7.952 7.952 8.434 -0.482 RESID 43 (E): N 117.735 117.735 120.226 -2.491 RESID 43 (E): HA 4.135 4.135 4.176 -0.041 RESID 43 (E): C 177.582 177.582 177.901 -0.319 RESID 43 (E): CA 58.804 58.804 58.810 -0.006 RESID 43 (E): CB 29.571 29.571 29.904 -0.333 RESID 43 (E): H 8.020 8.020 7.895 0.125 RESID 44 (E): N 116.308 116.308 119.006 -2.698 RESID 44 (E): HA 4.416 4.416 4.256 0.160 RESID 44 (E): C 177.133 177.133 177.360 -0.227 RESID 44 (E): CA 56.448 56.448 57.195 -0.747 RESID 44 (E): CB 31.114 31.114 30.151 0.963 RESID 44 (E): H 8.128 8.128 8.167 -0.039 RESID 45 (G): N 109.450 109.450 108.173 1.277 RESID 45 (G): C 173.685 173.685 173.212 0.473 RESID 45 (G): CA 45.374 45.374 44.381 0.993 RESID 45 (G): H 8.156 8.156 8.298 -0.142 RESID 46 (D): N 120.995 120.995 120.123 0.872 RESID 46 (D): HA 4.688 4.688 4.578 0.110 RESID 46 (D): C 176.375 176.375 176.150 0.225 RESID 46 (D): CA 53.625 53.625 54.529 -0.904 RESID 46 (D): CB 41.207 41.207 42.005 -0.798 RESID 46 (D): H 8.467 8.467 8.480 -0.013 RESID 47 (A): N 124.626 124.626 127.352 -2.726 RESID 47 (A): HA 4.123 4.123 4.489 -0.366 RESID 47 (A): C 178.084 178.084 178.140 -0.056 RESID 47 (A): CA 53.941 53.941 52.379 1.562 RESID 47 (A): CB 18.984 18.984 20.012 -1.028 RESID 47 (A): H 8.483 8.483 8.524 -0.041 RESID 48 (K): N 118.214 118.214 121.228 -3.014 RESID 48 (K): HA 3.801 3.801 3.890 -0.089 RESID 48 (K): C 177.582 177.582 177.882 -0.300 RESID 48 (K): CA 60.112 60.112 60.114 -0.002 RESID 48 (K): CB 32.160 32.160 32.423 -0.264 RESID 48 (K): H 8.349 8.349 7.912 0.437 RESID 49 (N): N 116.387 116.387 117.867 -1.480 RESID 49 (N): HA 4.508 4.508 4.700 -0.192 RESID 49 (N): C 177.753 177.753 177.725 0.028 RESID 49 (N): CA 55.981 55.981 55.924 0.057 RESID 49 (N): CB 38.365 38.365 38.025 0.341 RESID 49 (N): H 8.184 8.184 8.310 -0.126 RESID 50 (M): N 118.627 118.627 117.289 1.338 RESID 50 (M): HA 4.335 4.335 4.272 0.063 RESID 50 (M): C 178.683 178.683 178.454 0.229 RESID 50 (M): CA 57.203 57.203 57.742 -0.539 RESID 50 (M): CB 32.289 32.289 31.801 0.488 RESID 50 (M): H 8.189 8.189 7.905 0.284 RESID 51 (I): N 120.778 120.778 120.320 0.458 RESID 51 (I): HA 3.693 3.693 3.743 -0.050 RESID 51 (I): C 177.667 177.667 178.074 -0.407 RESID 51 (I): CA 65.364 65.364 65.294 0.070 RESID 51 (I): CB 37.284 37.284 37.367 -0.083 RESID 51 (I): H 8.475 8.475 7.807 0.668 RESID 52 (E): N 120.715 120.715 120.657 0.058 RESID 52 (E): HA 3.839 3.839 3.940 -0.101 RESID 52 (E): C 178.201 178.201 179.155 -0.954 RESID 52 (E): CA 60.127 60.127 59.933 0.194 RESID 52 (E): CB 29.246 29.246 29.403 -0.157 RESID 52 (E): H 8.372 8.372 8.422 -0.050 RESID 53 (K): N 118.426 118.426 118.278 0.148 RESID 53 (K): HA 4.130 4.130 4.228 -0.098 RESID 53 (K): C 179.163 179.163 178.978 0.185 RESID 53 (K): CA 59.087 59.087 57.585 1.502 RESID 53 (K): CB 32.150 32.150 32.105 0.045 RESID 53 (K): H 7.766 7.766 8.081 -0.315 RESID 54 (F): N 120.522 120.522 122.169 -1.647 RESID 54 (F): HA 4.102 4.102 4.286 -0.184 RESID 54 (F): C 176.920 176.920 177.043 -0.123 RESID 54 (F): CA 61.537 61.537 61.095 0.442 RESID 54 (F): CB 39.412 39.412 39.432 -0.021 RESID 54 (F): H 7.990 7.990 8.129 -0.139 RESID 55 (R): N 120.870 120.870 120.485 0.385 RESID 55 (R): HA 3.826 3.826 3.923 -0.097 RESID 55 (R): C 178.383 178.383 178.032 0.351 RESID 55 (R): CA 59.960 59.960 58.993 0.967 RESID 55 (R): CB 32.115 32.115 29.514 2.601 RESID 55 (R): H 8.774 8.774 8.018 0.756 RESID 56 (D): N 119.776 119.776 118.583 1.193 RESID 56 (D): HA 4.327 4.327 4.347 -0.020 RESID 56 (D): C 179.398 179.398 178.187 1.211 RESID 56 (D): CA 57.556 57.556 57.764 -0.208 RESID 56 (D): CB 39.817 39.817 40.703 -0.886 RESID 56 (D): H 8.491 8.491 7.908 0.583 RESID 57 (E): N 120.418 120.418 119.720 0.698 RESID 57 (E): HA 4.053 4.053 4.068 -0.015 RESID 57 (E): C 179.708 179.708 178.911 0.797 RESID 57 (E): CA 58.894 58.894 58.706 0.188 RESID 57 (E): CB 29.376 29.376 29.500 -0.124 RESID 57 (E): H 7.894 7.894 7.774 0.120 RESID 58 (M): N 119.674 119.674 117.981 1.693 RESID 58 (M): HA 4.090 4.090 4.006 0.084 RESID 58 (M): C 178.137 178.137 178.237 -0.100 RESID 58 (M): CA 58.568 58.568 59.187 -0.619 RESID 58 (M): CB 31.846 31.846 32.441 -0.595 RESID 58 (M): H 8.352 8.352 7.836 0.516 RESID 59 (E): N 119.770 119.770 119.465 0.305 RESID 59 (E): HA 3.950 3.950 3.982 -0.032 RESID 59 (E): C 178.939 178.939 178.815 0.124 RESID 59 (E): CA 59.744 59.744 59.964 -0.220 RESID 59 (E): CB 29.177 29.177 29.465 -0.288 RESID 59 (E): H 8.717 8.717 8.126 0.591 RESID 60 (Q): N 117.895 117.895 119.518 -1.623 RESID 60 (Q): HA 3.971 3.971 4.117 -0.146 RESID 60 (Q): C 178.052 178.052 178.355 -0.303 RESID 60 (Q): CA 58.254 58.254 58.353 -0.099 RESID 60 (Q): CB 28.118 28.118 28.088 0.030 RESID 60 (Q): H 7.613 7.613 7.733 -0.120 RESID 61 (M): N 118.464 118.464 118.127 0.337 RESID 61 (M): HA 4.080 4.080 4.404 -0.324 RESID 61 (M): C 178.545 178.545 178.755 -0.210 RESID 61 (M): CA 58.972 58.972 58.495 0.477 RESID 61 (M): CB 32.309 32.309 32.679 -0.371 RESID 61 (M): H 7.943 7.943 7.652 0.291 RESID 62 (Y): N 119.118 119.118 120.807 -1.689 RESID 62 (Y): HA 4.160 4.160 4.250 -0.090 RESID 62 (Y): C 176.118 176.118 175.959 0.159 RESID 62 (Y): CA 60.251 60.251 61.006 -0.755 RESID 62 (Y): CB 38.389 38.389 38.241 0.148 RESID 62 (Y): H 8.313 8.313 8.292 0.021 RESID 63 (K): N 117.899 117.899 117.731 0.168 RESID 63 (K): HA 3.796 3.796 3.796 0.000 RESID 63 (K): C 178.470 178.470 177.964 0.506 RESID 63 (K): CA 58.802 58.802 58.233 0.569 RESID 63 (K): CB 32.018 32.018 32.212 -0.194 RESID 63 (K): H 7.806 7.806 7.508 0.298 RESID 64 (D): N 116.931 116.931 118.093 -1.162 RESID 64 (D): HA 4.485 4.485 4.502 -0.017 RESID 64 (D): C 176.460 176.460 176.314 0.146 RESID 64 (D): CA 55.640 55.640 55.986 -0.346 RESID 64 (D): CB 41.196 41.196 41.499 -0.303 RESID 64 (D): H 7.771 7.771 7.618 0.153 RESID 65 (A): N 121.417 121.417 121.711 -0.294 RESID 65 (A): HA 4.592 4.592 4.691 -0.099 RESID 65 (A): C 180.460 180.460 175.005 5.455 RESID 65 (A): CA 50.223 50.223 49.690 0.533 RESID 65 (A): CB 18.275 18.275 19.544 -1.269 RESID 65 (A): H 7.536 7.536 7.452 0.084 RESID 66 (P): HA 3.972 3.972 4.432 -0.460 RESID 66 (P): CA 64.059 64.059 62.040 2.019 RESID 66 (P): CB 31.377 31.377 29.642 1.735 RESID 67 (N): HA 4.450 4.450 4.661 -0.211 RESID 67 (N): CA 56.342 56.342 51.740 4.602 RESID 67 (N): CB 40.583 40.583 38.075 2.508 RESID 68 (A): HA 4.287 4.287 3.936 0.351 RESID 68 (A): C 180.039 180.039 178.065 1.974 RESID 68 (A): CA 54.958 54.958 54.241 0.717 RESID 68 (A): CB 18.837 18.837 17.474 1.363 RESID 69 (V): N 119.699 119.699 120.326 -0.627 RESID 69 (V): HA 3.809 3.809 3.583 0.226 RESID 69 (V): C 178.578 178.578 177.459 1.119 RESID 69 (V): CA 65.910 65.910 67.032 -1.122 RESID 69 (V): CB 31.321 31.321 31.758 -0.437 RESID 69 (V): H 7.968 7.968 7.648 0.320 RESID 70 (M): N 119.158 119.158 119.454 -0.296 RESID 70 (M): HA 4.411 4.411 4.060 0.351 RESID 70 (M): C 177.858 177.858 177.851 0.007 RESID 70 (M): CA 56.540 56.540 58.511 -1.970 RESID 70 (M): CB 31.927 31.927 32.249 -0.323 RESID 70 (M): H 8.195 8.195 8.519 -0.324 RESID 71 (E): N 119.109 119.109 118.576 0.533 RESID 71 (E): HA 3.522 3.522 3.596 -0.074 RESID 71 (E): C 178.949 178.949 178.377 0.572 RESID 71 (E): CA 59.801 59.801 59.444 0.357 RESID 71 (E): CB 29.687 29.687 29.116 0.571 RESID 71 (E): H 8.122 8.122 8.229 -0.107 RESID 72 (Q): N 118.471 118.471 120.197 -1.726 RESID 72 (Q): HA 4.122 4.122 4.033 0.089 RESID 72 (Q): C 178.597 178.597 178.392 0.205 RESID 72 (Q): CA 58.515 58.515 58.963 -0.448 RESID 72 (Q): CB 28.111 28.111 28.556 -0.445 RESID 72 (Q): H 7.662 7.662 7.598 0.064 RESID 73 (L): N 120.880 120.880 118.631 2.249 RESID 73 (L): HA 4.044 4.044 4.234 -0.190 RESID 73 (L): C 178.992 178.992 179.218 -0.226 RESID 73 (L): CA 58.047 58.047 56.360 1.687 RESID 73 (L): CB 41.377 41.377 40.563 0.814 RESID 73 (L): H 8.170 8.170 7.741 0.429 RESID 74 (L): N 119.628 119.628 121.446 -1.818 RESID 74 (L): HA 3.952 3.952 3.901 0.051 RESID 74 (L): C 179.088 179.088 178.570 0.518 RESID 74 (L): CA 57.774 57.774 58.056 -0.282 RESID 74 (L): CB 41.067 41.067 41.529 -0.461 RESID 74 (L): H 8.396 8.396 7.845 0.551 RESID 75 (E): N 119.588 119.588 118.846 0.742 RESID 75 (E): HA 4.045 4.045 3.892 0.153 RESID 75 (E): C 179.772 179.772 178.534 1.238 RESID 75 (E): CA 59.261 59.261 59.539 -0.279 RESID 75 (E): CB 28.867 28.867 29.526 -0.659 RESID 75 (E): H 7.622 7.622 7.873 -0.251 RESID 76 (E): N 118.750 118.750 119.067 -0.317 RESID 76 (E): HA 4.089 4.089 4.063 0.026 RESID 76 (E): C 180.103 180.103 179.303 0.800 RESID 76 (E): CA 59.109 59.109 58.968 0.141 RESID 76 (E): CB 29.365 29.365 29.133 0.232 RESID 76 (E): H 8.127 8.127 7.547 0.580 RESID 77 (I): N 121.044 121.044 119.747 1.297 RESID 77 (I): HA 3.824 3.824 3.719 0.105 RESID 77 (I): C 177.219 177.219 177.867 -0.648 RESID 77 (I): CA 64.546 64.546 65.541 -0.995 RESID 77 (I): CB 37.147 37.147 37.802 -0.655 RESID 77 (I): H 8.715 8.715 8.019 0.696 RESID 78 (E): N 121.847 121.847 120.461 1.386 RESID 78 (E): HA 4.042 4.042 3.851 0.191 RESID 78 (E): C 179.644 179.644 178.882 0.762 RESID 78 (E): CA 59.486 59.486 59.729 -0.243 RESID 78 (E): CB 28.986 28.986 29.381 -0.395 RESID 78 (E): H 8.161 8.161 7.734 0.427 RESID 79 (K): N 118.842 118.842 118.994 -0.152 RESID 79 (K): HA 3.962 3.962 4.060 -0.098 RESID 79 (K): C 179.729 179.729 179.067 0.662 RESID 79 (K): CA 59.741 59.741 58.518 1.223 RESID 79 (K): CB 32.430 32.430 31.956 0.474 RESID 79 (K): H 7.756 7.756 8.203 -0.447 RESID 80 (L): N 120.440 120.440 120.937 -0.497 RESID 80 (L): HA 4.053 4.053 4.056 -0.003 RESID 80 (L): C 178.939 178.939 178.849 0.090 RESID 80 (L): CA 57.955 57.955 57.673 0.282 RESID 80 (L): CB 41.676 41.676 41.951 -0.275 RESID 80 (L): H 7.805 7.805 7.639 0.166 RESID 81 (L): N 119.519 119.519 119.035 0.484 RESID 81 (L): HA 3.955 3.955 3.884 0.071 RESID 81 (L): C 179.366 179.366 179.594 -0.228 RESID 81 (L): CA 57.776 57.776 58.108 -0.332 RESID 81 (L): CB 41.617 41.617 41.440 0.177 RESID 81 (L): H 8.423 8.423 8.094 0.329 RESID 82 (K): N 119.070 119.070 119.501 -0.431 RESID 82 (K): HA 4.131 4.131 3.941 0.190 RESID 82 (K): C 179.237 179.237 178.881 0.356 RESID 82 (K): CA 58.872 58.872 59.470 -0.598 RESID 82 (K): CB 32.212 32.212 32.340 -0.128 RESID 82 (K): H 7.804 7.804 7.801 0.003 RESID 83 (K): N 119.647 119.647 118.435 1.212 RESID 83 (K): HA 4.241 4.241 4.103 0.138 RESID 83 (K): C 178.234 178.234 178.699 -0.465 RESID 83 (K): CA 57.328 57.328 58.408 -1.080 RESID 83 (K): CB 32.189 32.189 32.034 0.155 RESID 83 (K): H 7.737 7.737 7.721 0.016 RESID 84 (A): N 122.121 122.121 119.289 2.832 RESID 84 (A): HA 4.070 4.070 4.290 -0.220 RESID 84 (A): C 179.003 179.003 177.936 1.067 RESID 84 (A): CA 53.922 53.922 52.386 1.536 RESID 84 (A): CB 18.175 18.175 19.861 -1.686 RESID 84 (A): H 8.259 8.259 7.846 0.413 RESID 85 (G): N 105.518 105.518 107.508 -1.990 RESID 85 (G): C 174.759 174.759 174.033 0.726 RESID 85 (G): CA 45.737 45.737 44.753 0.984 RESID 85 (G): H 8.191 8.191 7.680 0.511 RESID 86 (S): N 114.680 114.680 117.459 -2.779 RESID 86 (S): HA 4.512 4.512 4.490 0.022 RESID 86 (S): C 174.452 174.452 175.004 -0.552 RESID 86 (S): CA 58.641 58.641 58.124 0.517 RESID 86 (S): CB 63.751 63.751 63.925 -0.174 RESID 86 (S): H 7.884 7.884 7.932 -0.048 RESID 87 (L): N 122.300 122.300 122.686 -0.386 RESID 87 (L): HA 4.332 4.332 4.284 0.048 RESID 87 (L): C 176.845 176.845 177.444 -0.599 RESID 87 (L): CA 54.992 54.992 55.843 -0.851 RESID 87 (L): CB 41.924 41.924 42.176 -0.252 RESID 87 (L): H 7.806 7.806 8.312 -0.506 RESID 88 (V): N 120.869 120.869 115.922 4.947 RESID 88 (V): HA 4.387 4.387 4.120 0.267 RESID 88 (V): C 174.367 174.367 174.265 0.102 RESID 88 (V): CA 59.756 59.756 59.684 0.072 RESID 88 (V): CB 32.378 32.378 31.234 1.144 RESID 88 (V): H 7.849 7.849 7.730 0.119 RESID 89 (P): HA 4.412 4.412 4.586 -0.174 RESID 89 (P): C 176.898 176.898 176.675 0.223 RESID 89 (P): CA 62.929 62.929 62.832 0.097 RESID 89 (P): CB 31.926 31.926 32.675 -0.749 RESID 90 (R): N 121.893 121.893 121.111 0.782 RESID 90 (R): HA 4.291 4.291 4.271 0.020 RESID 90 (R): C 177.081 177.081 177.512 -0.431 RESID 90 (R): CA 56.325 56.325 56.501 -0.176 RESID 90 (R): CB 30.554 30.554 30.030 0.524 RESID 90 (R): H 8.528 8.528 8.570 -0.042 RESID 91 (G): N 109.932 109.932 110.544 -0.612 RESID 91 (G): C 174.324 174.324 173.798 0.526 RESID 91 (G): CA 45.293 45.293 44.502 0.791 RESID 91 (G): H 8.551 8.551 8.229 0.322 RESID 92 (S): N 115.612 115.612 116.828 -1.216 RESID 92 (S): HA 4.407 4.407 4.352 0.055 RESID 92 (S): C 174.463 174.463 175.058 -0.595 RESID 92 (S): CA 58.310 58.310 56.773 1.537 RESID 92 (S): CB 63.616 63.616 64.236 -0.620 RESID 92 (S): H 8.183 8.183 7.577 0.606 RESID 93 (Y): N 122.140 122.140 120.202 1.938 RESID 93 (Y): HA 4.506 4.506 4.560 -0.054 RESID 93 (Y): C 175.659 175.659 175.545 0.114 RESID 93 (Y): CA 58.105 58.105 58.352 -0.248 RESID 93 (Y): CB 38.291 38.291 38.828 -0.537 RESID 93 (Y): H 8.206 8.206 8.275 -0.069 RESID 94 (L): N 123.025 123.025 118.667 4.358 RESID 94 (L): HA 4.199 4.199 3.996 0.203 RESID 94 (L): C 177.037 177.037 176.612 0.425 RESID 94 (L): CA 54.945 54.945 55.593 -0.648 RESID 94 (L): CB 42.166 42.166 41.518 0.648 RESID 94 (L): H 8.007 8.007 7.899 0.108 RESID 95 (E): N 120.848 120.848 117.204 3.644 RESID 95 (E): HA 4.116 4.116 4.107 0.009 RESID 95 (E): C 176.268 176.268 177.896 -1.628 RESID 95 (E): CA 56.713 56.713 58.168 -1.455 RESID 95 (E): CB 30.046 30.046 29.420 0.626 RESID 95 (E): H 8.141 8.141 8.756 -0.615 RESID 96 (H): N 119.288 119.288 120.098 -0.810 RESID 96 (H): HA 4.570 4.570 4.431 0.139 RESID 96 (H): C 174.100 174.100 175.168 -1.068 RESID 96 (H): CA 55.839 55.839 57.757 -1.918 RESID 96 (H): CB 30.404 30.404 30.295 0.109 RESID 96 (H): H 8.144 8.144 8.565 -0.421 RESID 97 (H): N 125.622 125.622 112.948 12.674 RESID 97 (H): C 179.480 179.480 173.195 6.285 RESID 97 (H): CA 57.447 57.447 55.273 2.174 RESID 97 (H): CB 30.754 30.754 30.559 0.195 RESID 97 (H): H 8.017 8.017 7.551 0.466 N HA C CA CB H RESID 3 (E): -0.654 0.163 2.086 0.178 0.484 0.372 RESID 4 (E): -0.625 -0.507 2.635 4.061 -1.130 0.646 RESID 5 (R): -2.114 0.063 -0.097 -0.825 -0.202 -0.135 RESID 6 (K): 0.995 -0.056 0.215 -0.038 0.474 -0.415 RESID 7 (K): -1.408 -0.018 0.018 0.710 0.471 0.334 RESID 8 (L): 0.948 0.044 -0.286 -0.842 0.171 -0.073 RESID 9 (L): 3.694 -0.151 0.215 -0.185 0.206 0.464 RESID 10 (E): -1.566 0.093 0.390 -0.361 0.336 -0.404 RESID 11 (K): -0.152 -0.064 -0.026 0.049 -0.735 0.156 RESID 12 (L): -1.121 -0.092 -0.588 -0.365 0.267 0.429 RESID 13 (E): -0.565 -0.217 -1.443 0.593 0.478 0.305 RESID 14 (K): -1.734 -0.024 -0.043 1.080 0.033 0.065 RESID 15 (I): -1.756 0.093 0.227 -0.703 0.268 -0.271 RESID 16 (L): -0.615 0.073 0.811 -0.236 -0.303 0.348 RESID 17 (D): 1.517 0.034 -0.480 -0.118 -0.692 0.155 RESID 18 (E): 0.447 -0.057 0.467 0.617 -0.749 0.150 RESID 19 (V): -1.635 0.059 -0.400 -2.264 -0.071 0.097 RESID 20 (T): 1.429 -0.104 -0.049 -0.210 -0.255 -0.022 RESID 21 (D): -0.381 -0.032 -0.465 0.137 -0.096 0.271 RESID 22 (G): -0.055 ----- -0.747 -0.145 ----- 0.150 RESID 23 (A): -1.372 -0.014 -0.626 -0.602 -0.861 0.115 RESID 24 (P): ----- 0.086 -0.022 0.447 -0.282 ----- RESID 25 (D): 1.863 0.029 0.276 0.458 0.235 0.040 RESID 26 (E): -2.339 -0.019 -0.940 0.668 -0.751 0.697 RESID 27 (A): -1.370 0.334 -1.092 -1.421 1.496 -0.615 RESID 28 (R): 0.714 -0.218 -0.321 0.891 -0.592 -0.435 RESID 29 (E): -1.066 -0.004 -0.011 0.122 0.457 0.704 RESID 30 (R): 1.208 -0.009 0.199 0.583 0.334 0.262 RESID 31 (I): 0.427 -0.119 -1.064 -1.635 -0.796 0.506 RESID 32 (E): -0.216 -0.102 0.224 -0.391 -0.082 0.244 RESID 33 (K): 0.635 -0.116 -1.135 0.969 0.022 0.095 RESID 34 (L): -0.845 0.101 0.918 0.227 0.035 0.032 RESID 35 (A): -2.146 -0.056 -0.149 -0.291 0.235 0.349 RESID 36 (K): 0.058 -0.020 -0.099 -0.547 -0.369 -0.362 RESID 37 (D): 1.087 -0.189 0.461 0.008 -0.831 0.608 RESID 38 (V): -1.005 0.047 -0.838 -0.434 0.062 0.113 RESID 39 (K): -0.860 -0.124 -0.478 -0.482 0.117 0.302 RESID 40 (D): -1.178 0.058 -0.454 -1.286 -0.124 0.482 RESID 41 (E): 0.054 0.010 -1.215 -0.817 0.316 0.350 RESID 42 (L): 0.790 0.074 -1.580 -1.103 0.535 -0.482 RESID 43 (E): -2.491 -0.041 -0.319 -0.006 -0.333 0.125 RESID 44 (E): -2.698 0.160 -0.227 -0.747 0.963 -0.039 RESID 45 (G): 1.277 ----- 0.473 0.993 ----- -0.142 RESID 46 (D): 0.872 0.110 0.225 -0.904 -0.798 -0.013 RESID 47 (A): -2.726 -0.366 -0.056 1.562 -1.028 -0.041 RESID 48 (K): -3.014 -0.089 -0.300 -0.002 -0.264 0.437 RESID 49 (N): -1.480 -0.192 0.028 0.057 0.341 -0.126 RESID 50 (M): 1.338 0.063 0.229 -0.539 0.488 0.284 RESID 51 (I): 0.458 -0.050 -0.407 0.070 -0.083 0.668 RESID 52 (E): 0.058 -0.101 -0.954 0.194 -0.157 -0.050 RESID 53 (K): 0.148 -0.098 0.185 1.502 0.045 -0.315 RESID 54 (F): -1.647 -0.184 -0.123 0.442 -0.021 -0.139 RESID 55 (R): 0.385 -0.097 0.351 0.967 2.601 0.756 RESID 56 (D): 1.193 -0.020 1.211 -0.208 -0.886 0.583 RESID 57 (E): 0.698 -0.015 0.797 0.188 -0.124 0.120 RESID 58 (M): 1.693 0.084 -0.100 -0.619 -0.595 0.516 RESID 59 (E): 0.305 -0.032 0.124 -0.220 -0.288 0.591 RESID 60 (Q): -1.623 -0.146 -0.303 -0.099 0.030 -0.120 RESID 61 (M): 0.337 -0.324 -0.210 0.477 -0.371 0.291 RESID 62 (Y): -1.689 -0.090 0.159 -0.755 0.148 0.021 RESID 63 (K): 0.168 0.000 0.506 0.569 -0.194 0.298 RESID 64 (D): -1.162 -0.017 0.146 -0.346 -0.303 0.153 RESID 65 (A): -0.294 -0.099 5.455 0.533 -1.269 0.084 RESID 66 (P): ----- -0.460 ----- 2.019 1.735 ----- RESID 67 (N): ----- -0.211 ----- 4.602 2.508 ----- RESID 68 (A): ----- 0.351 1.974 0.717 1.363 ----- RESID 69 (V): -0.627 0.226 1.119 -1.122 -0.437 0.320 RESID 70 (M): -0.296 0.351 0.007 -1.970 -0.323 -0.324 RESID 71 (E): 0.533 -0.074 0.572 0.357 0.571 -0.107 RESID 72 (Q): -1.726 0.089 0.205 -0.448 -0.445 0.064 RESID 73 (L): 2.249 -0.190 -0.226 1.687 0.814 0.429 RESID 74 (L): -1.818 0.051 0.518 -0.282 -0.461 0.551 RESID 75 (E): 0.742 0.153 1.238 -0.279 -0.659 -0.251 RESID 76 (E): -0.317 0.026 0.800 0.141 0.232 0.580 RESID 77 (I): 1.297 0.105 -0.648 -0.995 -0.655 0.696 RESID 78 (E): 1.386 0.191 0.762 -0.243 -0.395 0.427 RESID 79 (K): -0.152 -0.098 0.662 1.223 0.474 -0.447 RESID 80 (L): -0.497 -0.003 0.090 0.282 -0.275 0.166 RESID 81 (L): 0.484 0.071 -0.228 -0.332 0.177 0.329 RESID 82 (K): -0.431 0.190 0.356 -0.598 -0.128 0.003 RESID 83 (K): 1.212 0.138 -0.465 -1.080 0.155 0.016 RESID 84 (A): 2.832 -0.220 1.067 1.536 -1.686 0.413 RESID 85 (G): -1.990 ----- 0.726 0.984 ----- 0.511 RESID 86 (S): -2.779 0.022 -0.552 0.517 -0.174 -0.048 RESID 87 (L): -0.386 0.048 -0.599 -0.851 -0.252 -0.506 RESID 88 (V): 4.947 0.267 0.102 0.072 1.144 0.119 RESID 89 (P): ----- -0.174 0.223 0.097 -0.749 ----- RESID 90 (R): 0.782 0.020 -0.431 -0.176 0.524 -0.042 RESID 91 (G): -0.612 ----- 0.526 0.791 ----- 0.322 RESID 92 (S): -1.216 0.055 -0.595 1.537 -0.620 0.606 RESID 93 (Y): 1.938 -0.054 0.114 -0.248 -0.537 -0.069 RESID 94 (L): 4.358 0.203 0.425 -0.648 0.648 0.108 RESID 95 (E): 3.644 0.009 -1.628 -1.455 0.626 -0.615 RESID 96 (H): -0.810 0.139 -1.068 -1.918 0.109 -0.421 RESID 97 (H): 12.674 ----- 6.285 2.174 0.195 0.466 DATA CS_STAT_INFO N RMS: 2.059 ppm Count: 90 Average Difference: -0.051 +/- 2.070 ppm DATA CS_STAT_INFO HA RMS: 0.156 ppm Count: 99 Average Difference: 0.002 +/- 0.157 ppm DATA CS_STAT_INFO C RMS: 1.123 ppm Count: 94 Average Difference: -0.142 +/- 1.120 ppm DATA CS_STAT_INFO CA RMS: 1.053 ppm Count: 96 Average Difference: -0.062 +/- 1.057 ppm DATA CS_STAT_INFO CB RMS: 0.698 ppm Count: 92 Average Difference: 0.001 +/- 0.702 ppm DATA CS_STAT_INFO HN RMS: 0.364 ppm Count: 90 Average Difference: -0.143 +/- 0.336 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.316 4.316 4.594 -0.278 RESID 2 (Q): C 177.028 177.028 176.085 0.943 RESID 2 (Q): CA 56.800 56.800 56.343 0.457 RESID 2 (Q): CB 28.884 28.884 29.304 -0.420 RESID 3 (E): N 123.654 123.654 124.902 -1.248 RESID 3 (E): HA 4.077 4.077 3.731 0.346 RESID 3 (E): C 177.945 177.945 177.225 0.720 RESID 3 (E): CA 59.110 59.110 59.242 -0.132 RESID 3 (E): CB 29.343 29.343 28.751 0.592 RESID 3 (E): H 8.995 8.995 8.956 0.039 RESID 4 (E): N 119.237 119.237 119.685 -0.448 RESID 4 (E): HA 4.069 4.069 3.990 0.079 RESID 4 (E): C 178.815 178.815 178.863 -0.048 RESID 4 (E): CA 59.152 59.152 58.962 0.190 RESID 4 (E): CB 29.218 29.218 29.442 -0.224 RESID 4 (E): H 8.837 8.837 8.113 0.724 RESID 5 (R): N 120.052 120.052 118.174 1.878 RESID 5 (R): HA 3.951 3.951 4.064 -0.113 RESID 5 (R): C 177.324 177.324 178.902 -1.578 RESID 5 (R): CA 59.241 59.241 58.578 0.663 RESID 5 (R): CB 29.981 29.981 29.610 0.371 RESID 5 (R): H 7.884 7.884 8.454 -0.570 RESID 6 (K): N 119.327 119.327 119.182 0.145 RESID 6 (K): HA 3.980 3.980 4.039 -0.059 RESID 6 (K): C 178.939 178.939 178.537 0.402 RESID 6 (K): CA 59.332 59.332 59.486 -0.154 RESID 6 (K): CB 32.154 32.154 32.142 0.011 RESID 6 (K): H 7.998 7.998 7.655 0.343 RESID 7 (K): N 117.908 117.908 119.379 -1.471 RESID 7 (K): HA 4.096 4.096 4.194 -0.098 RESID 7 (K): C 179.332 179.332 179.262 0.070 RESID 7 (K): CA 58.767 58.767 58.430 0.337 RESID 7 (K): CB 32.297 32.297 31.773 0.525 RESID 7 (K): H 7.917 7.917 7.494 0.423 RESID 8 (L): N 120.724 120.724 119.065 1.659 RESID 8 (L): HA 4.049 4.049 4.172 -0.123 RESID 8 (L): C 178.490 178.490 178.970 -0.480 RESID 8 (L): CA 57.689 57.689 57.681 0.008 RESID 8 (L): CB 41.605 41.605 41.014 0.591 RESID 8 (L): H 7.686 7.686 7.664 0.022 RESID 9 (L): N 118.886 118.886 116.127 2.759 RESID 9 (L): HA 3.938 3.938 4.085 -0.147 RESID 9 (L): C 178.981 178.981 178.817 0.164 RESID 9 (L): CA 57.958 57.958 58.078 -0.120 RESID 9 (L): CB 40.842 40.842 40.471 0.371 RESID 9 (L): H 8.158 8.158 7.418 0.740 RESID 10 (E): N 119.000 119.000 120.466 -1.466 RESID 10 (E): HA 4.052 4.052 3.963 0.089 RESID 10 (E): C 179.601 179.601 178.791 0.810 RESID 10 (E): CA 59.278 59.278 59.609 -0.331 RESID 10 (E): CB 29.286 29.286 29.141 0.145 RESID 10 (E): H 8.069 8.069 8.653 -0.584 RESID 11 (K): N 119.446 119.446 120.722 -1.276 RESID 11 (K): HA 4.083 4.083 4.038 0.045 RESID 11 (K): C 178.971 178.971 178.868 0.103 RESID 11 (K): CA 58.772 58.772 59.288 -0.516 RESID 11 (K): CB 31.996 31.996 32.477 -0.481 RESID 11 (K): H 7.676 7.676 7.517 0.159 RESID 12 (L): N 120.017 120.017 120.446 -0.429 RESID 12 (L): HA 3.884 3.884 3.997 -0.113 RESID 12 (L): C 177.977 177.977 178.338 -0.361 RESID 12 (L): CA 57.725 57.725 57.961 -0.236 RESID 12 (L): CB 41.577 41.577 41.393 0.184 RESID 12 (L): H 8.378 8.378 7.843 0.535 RESID 13 (E): N 117.914 117.914 118.624 -0.710 RESID 13 (E): HA 3.696 3.696 3.859 -0.163 RESID 13 (E): C 177.934 177.934 179.056 -1.122 RESID 13 (E): CA 60.116 60.116 59.309 0.807 RESID 13 (E): CB 29.398 29.398 28.880 0.518 RESID 13 (E): H 8.458 8.458 8.124 0.334 RESID 14 (K): N 117.629 117.629 119.746 -2.117 RESID 14 (K): HA 4.135 4.135 4.028 0.107 RESID 14 (K): C 179.227 179.227 179.102 0.125 RESID 14 (K): CA 58.866 58.866 59.410 -0.544 RESID 14 (K): CB 32.127 32.127 32.310 -0.183 RESID 14 (K): H 7.365 7.365 7.823 -0.458 RESID 15 (I): N 119.583 119.583 119.739 -0.156 RESID 15 (I): HA 3.777 3.777 3.847 -0.070 RESID 15 (I): C 178.009 178.009 178.494 -0.485 RESID 15 (I): CA 64.889 64.889 62.961 1.928 RESID 15 (I): CB 38.200 38.200 36.664 1.536 RESID 15 (I): H 7.726 7.726 7.493 0.233 RESID 16 (L): N 118.601 118.601 119.768 -1.167 RESID 16 (L): HA 3.853 3.853 3.863 -0.010 RESID 16 (L): C 179.729 179.729 178.790 0.939 RESID 16 (L): CA 57.842 57.842 58.337 -0.495 RESID 16 (L): CB 40.637 40.637 40.932 -0.295 RESID 16 (L): H 8.372 8.372 7.845 0.527 RESID 17 (D): N 120.008 120.008 118.790 1.218 RESID 17 (D): HA 4.336 4.336 4.377 -0.041 RESID 17 (D): C 178.148 178.148 178.769 -0.621 RESID 17 (D): CA 57.289 57.289 57.083 0.206 RESID 17 (D): CB 40.268 40.268 41.172 -0.904 RESID 17 (D): H 8.192 8.192 7.787 0.405 RESID 18 (E): N 119.362 119.362 119.793 -0.431 RESID 18 (E): HA 4.151 4.151 4.214 -0.063 RESID 18 (E): C 179.653 179.653 179.178 0.475 RESID 18 (E): CA 59.255 59.255 58.803 0.452 RESID 18 (E): CB 29.200 29.200 30.112 -0.912 RESID 18 (E): H 7.860 7.860 7.670 0.190 RESID 19 (V): N 118.483 118.483 119.789 -1.306 RESID 19 (V): HA 3.826 3.826 3.944 -0.118 RESID 19 (V): C 177.496 177.496 177.035 0.461 RESID 19 (V): CA 64.897 64.897 65.016 -0.119 RESID 19 (V): CB 31.809 31.809 31.757 0.052 RESID 19 (V): H 8.416 8.416 8.382 0.034 RESID 20 (T): N 112.904 112.904 113.962 -1.058 RESID 20 (T): HA 3.856 3.856 4.090 -0.234 RESID 20 (T): C 175.894 175.894 176.179 -0.285 RESID 20 (T): CA 65.696 65.696 66.687 -0.991 RESID 20 (T): CB 68.587 68.587 68.164 0.423 RESID 20 (T): H 7.985 7.985 7.659 0.326 RESID 21 (D): N 120.510 120.510 122.511 -2.001 RESID 21 (D): HA 4.443 4.443 4.380 0.062 RESID 21 (D): C 177.358 177.358 178.453 -1.095 RESID 21 (D): CA 56.368 56.368 57.381 -1.013 RESID 21 (D): CB 40.873 40.873 40.708 0.165 RESID 21 (D): H 7.935 7.935 7.722 0.213 RESID 22 (G): N 106.730 106.730 106.683 0.047 RESID 22 (G): C 174.004 174.004 174.462 -0.458 RESID 22 (G): CA 44.827 44.827 44.792 0.035 RESID 22 (G): H 7.939 7.939 7.843 0.096 RESID 23 (A): N 124.286 124.286 125.006 -0.720 RESID 23 (A): HA 4.508 4.508 4.402 0.106 RESID 23 (A): C 174.921 174.921 175.195 -0.274 RESID 23 (A): CA 50.351 50.351 50.644 -0.293 RESID 23 (A): CB 17.504 17.504 18.566 -1.062 RESID 23 (A): H 7.531 7.531 7.413 0.118 RESID 24 (P): HA 4.563 4.563 4.491 0.072 RESID 24 (P): C 177.571 177.571 177.089 0.482 RESID 24 (P): CA 62.490 62.490 62.172 0.318 RESID 24 (P): CB 32.098 32.098 32.767 -0.669 RESID 25 (D): N 122.828 122.828 119.713 3.115 RESID 25 (D): HA 4.255 4.255 4.316 -0.061 RESID 25 (D): C 178.298 178.298 178.370 -0.072 RESID 25 (D): CA 58.063 58.063 57.511 0.552 RESID 25 (D): CB 40.517 40.517 40.668 -0.151 RESID 25 (D): H 8.779 8.779 8.664 0.115 RESID 26 (E): N 117.055 117.055 120.073 -3.018 RESID 26 (E): HA 4.135 4.135 4.126 0.009 RESID 26 (E): C 177.454 177.454 179.056 -1.602 RESID 26 (E): CA 59.224 59.224 58.807 0.417 RESID 26 (E): CB 28.554 28.554 29.571 -1.017 RESID 26 (E): H 9.324 9.324 8.407 0.917 RESID 27 (A): N 120.789 120.789 121.501 -0.712 RESID 27 (A): HA 4.411 4.411 4.254 0.157 RESID 27 (A): C 178.065 178.065 179.265 -1.200 RESID 27 (A): CA 52.879 52.879 53.898 -1.020 RESID 27 (A): CB 19.896 19.896 18.101 1.795 RESID 27 (A): H 7.474 7.474 8.193 -0.719 RESID 28 (R): N 118.872 118.872 120.007 -1.135 RESID 28 (R): HA 3.675 3.675 3.950 -0.275 RESID 28 (R): C 177.550 177.550 178.182 -0.632 RESID 28 (R): CA 60.602 60.602 59.622 0.980 RESID 28 (R): CB 29.544 29.544 29.936 -0.392 RESID 28 (R): H 7.803 7.803 8.127 -0.324 RESID 29 (E): N 117.512 117.512 117.979 -0.467 RESID 29 (E): HA 4.042 4.042 4.002 0.040 RESID 29 (E): C 179.122 179.122 179.252 -0.130 RESID 29 (E): CA 59.607 59.607 59.131 0.476 RESID 29 (E): CB 29.241 29.241 29.117 0.124 RESID 29 (E): H 8.490 8.490 7.793 0.697 RESID 30 (R): N 119.240 119.240 119.969 -0.729 RESID 30 (R): HA 4.134 4.134 4.165 -0.031 RESID 30 (R): C 179.248 179.248 178.649 0.599 RESID 30 (R): CA 58.829 58.829 58.413 0.416 RESID 30 (R): CB 29.865 29.865 29.703 0.162 RESID 30 (R): H 7.789 7.789 7.936 -0.147 RESID 31 (I): N 120.920 120.920 119.850 1.070 RESID 31 (I): HA 3.738 3.738 3.881 -0.143 RESID 31 (I): C 177.089 177.089 178.074 -0.985 RESID 31 (I): CA 63.818 63.818 65.151 -1.333 RESID 31 (I): CB 37.085 37.085 37.619 -0.534 RESID 31 (I): H 8.256 8.256 7.619 0.637 RESID 32 (E): N 120.281 120.281 120.166 0.115 RESID 32 (E): HA 3.936 3.936 3.950 -0.014 RESID 32 (E): C 179.429 179.429 179.362 0.067 RESID 32 (E): CA 59.559 59.559 59.664 -0.105 RESID 32 (E): CB 29.403 29.403 29.100 0.303 RESID 32 (E): H 8.697 8.697 8.540 0.157 RESID 33 (K): N 119.737 119.737 118.745 0.992 RESID 33 (K): HA 4.058 4.058 4.159 -0.101 RESID 33 (K): C 178.159 178.159 178.970 -0.811 RESID 33 (K): CA 59.411 59.411 58.272 1.139 RESID 33 (K): CB 32.050 32.050 32.193 -0.143 RESID 33 (K): H 7.764 7.764 7.476 0.288 RESID 34 (L): N 120.133 120.133 120.663 -0.530 RESID 34 (L): HA 4.232 4.232 4.458 -0.226 RESID 34 (L): C 178.629 178.629 178.832 -0.203 RESID 34 (L): CA 57.507 57.507 57.113 0.394 RESID 34 (L): CB 41.797 41.797 41.745 0.052 RESID 34 (L): H 7.790 7.790 7.612 0.178 RESID 35 (A): N 119.492 119.492 121.593 -2.101 RESID 35 (A): HA 3.768 3.768 3.794 -0.026 RESID 35 (A): C 179.297 179.297 179.151 0.146 RESID 35 (A): CA 55.023 55.023 55.573 -0.550 RESID 35 (A): CB 18.191 18.191 18.181 0.010 RESID 35 (A): H 8.634 8.634 8.489 0.145 RESID 36 (K): N 118.470 118.470 118.686 -0.216 RESID 36 (K): HA 3.931 3.931 3.954 -0.023 RESID 36 (K): C 178.223 178.223 178.569 -0.346 RESID 36 (K): CA 59.195 59.195 59.535 -0.340 RESID 36 (K): CB 32.055 32.055 32.319 -0.264 RESID 36 (K): H 7.704 7.704 7.504 0.200 RESID 37 (D): N 120.075 120.075 119.507 0.568 RESID 37 (D): HA 4.403 4.403 4.547 -0.144 RESID 37 (D): C 179.334 179.334 178.903 0.431 RESID 37 (D): CA 57.181 57.181 57.196 -0.015 RESID 37 (D): CB 39.977 39.977 40.392 -0.414 RESID 37 (D): H 8.203 8.203 7.802 0.401 RESID 38 (V): N 118.202 118.202 119.464 -1.262 RESID 38 (V): HA 3.623 3.623 3.650 -0.027 RESID 38 (V): C 177.017 177.017 177.823 -0.806 RESID 38 (V): CA 65.668 65.668 66.114 -0.446 RESID 38 (V): CB 31.237 31.237 30.947 0.290 RESID 38 (V): H 8.215 8.215 7.820 0.395 RESID 39 (K): N 119.236 119.236 120.145 -0.909 RESID 39 (K): HA 3.810 3.810 3.960 -0.150 RESID 39 (K): C 178.575 178.575 179.077 -0.502 RESID 39 (K): CA 59.713 59.713 59.930 -0.217 RESID 39 (K): CB 32.091 32.091 31.943 0.148 RESID 39 (K): H 7.780 7.780 7.441 0.339 RESID 40 (D): N 118.227 118.227 119.837 -1.610 RESID 40 (D): HA 4.452 4.452 4.457 -0.005 RESID 40 (D): C 178.137 178.137 178.716 -0.579 RESID 40 (D): CA 56.423 56.423 57.514 -1.091 RESID 40 (D): CB 40.410 40.410 40.379 0.031 RESID 40 (D): H 8.273 8.273 8.052 0.221 RESID 41 (E): N 119.896 119.896 119.357 0.539 RESID 41 (E): HA 4.231 4.231 4.338 -0.107 RESID 41 (E): C 177.849 177.849 178.486 -0.637 RESID 41 (E): CA 57.385 57.385 57.767 -0.382 RESID 41 (E): CB 29.731 29.731 29.500 0.232 RESID 41 (E): H 7.875 7.875 7.718 0.157 RESID 42 (L): N 119.906 119.906 118.422 1.484 RESID 42 (L): HA 4.124 4.124 4.100 0.024 RESID 42 (L): C 178.276 178.276 179.011 -0.735 RESID 42 (L): CA 56.713 56.713 56.849 -0.136 RESID 42 (L): CB 42.148 42.148 41.970 0.178 RESID 42 (L): H 7.952 7.952 8.065 -0.113 RESID 43 (E): N 117.735 117.735 118.473 -0.738 RESID 43 (E): HA 4.135 4.135 4.122 0.013 RESID 43 (E): C 177.582 177.582 176.779 0.803 RESID 43 (E): CA 58.804 58.804 58.360 0.444 RESID 43 (E): CB 29.571 29.571 30.686 -1.115 RESID 43 (E): H 8.020 8.020 7.628 0.392 RESID 44 (E): N 116.308 116.308 116.606 -0.298 RESID 44 (E): HA 4.416 4.416 4.533 -0.117 RESID 44 (E): C 177.133 177.133 175.090 2.043 RESID 44 (E): CA 56.448 56.448 56.084 0.364 RESID 44 (E): CB 31.114 31.114 32.029 -0.915 RESID 44 (E): H 8.128 8.128 8.213 -0.085 RESID 45 (G): N 109.450 109.450 113.577 -4.127 RESID 45 (G): C 173.685 173.685 173.023 0.662 RESID 45 (G): CA 45.374 45.374 45.318 0.056 RESID 45 (G): H 8.156 8.156 8.211 -0.055 RESID 46 (D): N 120.995 120.995 119.665 1.330 RESID 46 (D): HA 4.688 4.688 4.790 -0.102 RESID 46 (D): C 176.375 176.375 175.475 0.900 RESID 46 (D): CA 53.625 53.625 53.201 0.424 RESID 46 (D): CB 41.207 41.207 40.289 0.917 RESID 46 (D): H 8.467 8.467 8.293 0.174 RESID 47 (A): N 124.626 124.626 126.658 -2.032 RESID 47 (A): HA 4.123 4.123 3.966 0.157 RESID 47 (A): C 178.084 178.084 178.548 -0.464 RESID 47 (A): CA 53.941 53.941 55.325 -1.384 RESID 47 (A): CB 18.984 18.984 18.957 0.027 RESID 47 (A): H 8.483 8.483 8.123 0.360 RESID 48 (K): N 118.214 118.214 118.705 -0.491 RESID 48 (K): HA 3.801 3.801 3.950 -0.149 RESID 48 (K): C 177.582 177.582 177.975 -0.393 RESID 48 (K): CA 60.112 60.112 59.715 0.397 RESID 48 (K): CB 32.160 32.160 32.015 0.145 RESID 48 (K): H 8.349 8.349 8.178 0.171 RESID 49 (N): N 116.387 116.387 117.632 -1.245 RESID 49 (N): HA 4.508 4.508 4.472 0.036 RESID 49 (N): C 177.753 177.753 177.778 -0.025 RESID 49 (N): CA 55.981 55.981 55.957 0.024 RESID 49 (N): CB 38.365 38.365 37.931 0.434 RESID 49 (N): H 8.184 8.184 8.442 -0.258 RESID 50 (M): N 118.627 118.627 118.244 0.383 RESID 50 (M): HA 4.335 4.335 4.252 0.083 RESID 50 (M): C 178.683 178.683 178.985 -0.302 RESID 50 (M): CA 57.203 57.203 57.890 -0.687 RESID 50 (M): CB 32.289 32.289 31.967 0.322 RESID 50 (M): H 8.189 8.189 7.455 0.735 RESID 51 (I): N 120.778 120.778 120.518 0.260 RESID 51 (I): HA 3.693 3.693 3.678 0.015 RESID 51 (I): C 177.667 177.667 178.048 -0.381 RESID 51 (I): CA 65.364 65.364 65.552 -0.188 RESID 51 (I): CB 37.284 37.284 37.424 -0.140 RESID 51 (I): H 8.475 8.475 8.119 0.356 RESID 52 (E): N 120.715 120.715 119.882 0.833 RESID 52 (E): HA 3.839 3.839 3.960 -0.121 RESID 52 (E): C 178.201 178.201 179.017 -0.816 RESID 52 (E): CA 60.127 60.127 59.882 0.245 RESID 52 (E): CB 29.246 29.246 29.567 -0.321 RESID 52 (E): H 8.372 8.372 8.056 0.316 RESID 53 (K): N 118.426 118.426 118.813 -0.387 RESID 53 (K): HA 4.130 4.130 4.171 -0.042 RESID 53 (K): C 179.163 179.163 178.645 0.518 RESID 53 (K): CA 59.087 59.087 58.528 0.559 RESID 53 (K): CB 32.150 32.150 31.818 0.332 RESID 53 (K): H 7.766 7.766 8.220 -0.454 RESID 54 (F): N 120.522 120.522 122.505 -1.983 RESID 54 (F): HA 4.102 4.102 4.243 -0.141 RESID 54 (F): C 176.920 176.920 176.849 0.071 RESID 54 (F): CA 61.537 61.537 61.041 0.496 RESID 54 (F): CB 39.412 39.412 39.703 -0.291 RESID 54 (F): H 7.990 7.990 8.061 -0.071 RESID 55 (R): N 120.870 120.870 120.245 0.625 RESID 55 (R): HA 3.826 3.826 3.903 -0.077 RESID 55 (R): C 178.383 178.383 177.921 0.462 RESID 55 (R): CA 59.960 59.960 59.415 0.545 RESID 55 (R): CB 32.115 32.115 29.486 2.629 RESID 55 (R): H 8.774 8.774 8.220 0.554 RESID 56 (D): N 119.776 119.776 118.361 1.415 RESID 56 (D): HA 4.327 4.327 4.403 -0.076 RESID 56 (D): C 179.398 179.398 178.589 0.809 RESID 56 (D): CA 57.556 57.556 57.471 0.085 RESID 56 (D): CB 39.817 39.817 40.847 -1.030 RESID 56 (D): H 8.491 8.491 8.000 0.491 RESID 57 (E): N 120.418 120.418 119.719 0.699 RESID 57 (E): HA 4.053 4.053 4.043 0.010 RESID 57 (E): C 179.708 179.708 178.330 1.378 RESID 57 (E): CA 58.894 58.894 58.743 0.151 RESID 57 (E): CB 29.376 29.376 29.402 -0.026 RESID 57 (E): H 7.894 7.894 7.721 0.173 RESID 58 (M): N 119.674 119.674 119.594 0.080 RESID 58 (M): HA 4.090 4.090 3.949 0.141 RESID 58 (M): C 178.137 178.137 178.202 -0.065 RESID 58 (M): CA 58.568 58.568 57.908 0.660 RESID 58 (M): CB 31.846 31.846 32.212 -0.366 RESID 58 (M): H 8.352 8.352 7.774 0.578 RESID 59 (E): N 119.770 119.770 117.860 1.910 RESID 59 (E): HA 3.950 3.950 3.955 -0.005 RESID 59 (E): C 178.939 178.939 178.926 0.013 RESID 59 (E): CA 59.744 59.744 59.282 0.462 RESID 59 (E): CB 29.177 29.177 29.599 -0.422 RESID 59 (E): H 8.717 8.717 8.146 0.571 RESID 60 (Q): N 117.895 117.895 119.440 -1.545 RESID 60 (Q): HA 3.971 3.971 4.140 -0.169 RESID 60 (Q): C 178.052 178.052 178.671 -0.619 RESID 60 (Q): CA 58.254 58.254 58.545 -0.291 RESID 60 (Q): CB 28.118 28.118 28.783 -0.665 RESID 60 (Q): H 7.613 7.613 7.428 0.185 RESID 61 (M): N 118.464 118.464 115.430 3.034 RESID 61 (M): HA 4.080 4.080 4.363 -0.283 RESID 61 (M): C 178.545 178.545 178.485 0.060 RESID 61 (M): CA 58.972 58.972 58.107 0.865 RESID 61 (M): CB 32.309 32.309 32.469 -0.160 RESID 61 (M): H 7.943 7.943 7.927 0.016 RESID 62 (Y): N 119.118 119.118 121.484 -2.366 RESID 62 (Y): HA 4.160 4.160 4.445 -0.285 RESID 62 (Y): C 176.118 176.118 175.953 0.165 RESID 62 (Y): CA 60.251 60.251 60.851 -0.600 RESID 62 (Y): CB 38.389 38.389 38.562 -0.173 RESID 62 (Y): H 8.313 8.313 7.998 0.315 RESID 63 (K): N 117.899 117.899 117.363 0.536 RESID 63 (K): HA 3.796 3.796 3.940 -0.144 RESID 63 (K): C 178.470 178.470 177.308 1.162 RESID 63 (K): CA 58.802 58.802 57.953 0.849 RESID 63 (K): CB 32.018 32.018 32.289 -0.271 RESID 63 (K): H 7.806 7.806 7.579 0.227 RESID 64 (D): N 116.931 116.931 118.511 -1.580 RESID 64 (D): HA 4.485 4.485 4.588 -0.103 RESID 64 (D): C 176.460 176.460 175.953 0.507 RESID 64 (D): CA 55.640 55.640 55.565 0.075 RESID 64 (D): CB 41.196 41.196 41.576 -0.380 RESID 64 (D): H 7.771 7.771 7.802 -0.031 RESID 65 (A): N 121.417 121.417 121.132 0.285 RESID 65 (A): HA 4.592 4.592 4.714 -0.122 RESID 65 (A): C 180.460 180.460 174.900 5.560 RESID 65 (A): CA 50.223 50.223 49.487 0.736 RESID 65 (A): CB 18.275 18.275 19.769 -1.494 RESID 65 (A): H 7.536 7.536 7.415 0.121 RESID 66 (P): HA 3.972 3.972 4.109 -0.137 RESID 66 (P): CA 64.059 64.059 61.803 2.256 RESID 66 (P): CB 31.377 31.377 29.758 1.619 RESID 67 (N): HA 4.450 4.450 4.712 -0.262 RESID 67 (N): CA 56.342 56.342 51.939 4.403 RESID 67 (N): CB 40.583 40.583 36.482 4.101 RESID 68 (A): HA 4.287 4.287 3.915 0.372 RESID 68 (A): C 180.039 180.039 178.719 1.320 RESID 68 (A): CA 54.958 54.958 55.035 -0.077 RESID 68 (A): CB 18.837 18.837 17.173 1.664 RESID 69 (V): N 119.699 119.699 121.352 -1.653 RESID 69 (V): HA 3.809 3.809 3.756 0.053 RESID 69 (V): C 178.578 178.578 177.117 1.461 RESID 69 (V): CA 65.910 65.910 65.239 0.671 RESID 69 (V): CB 31.321 31.321 31.364 -0.043 RESID 69 (V): H 7.968 7.968 8.160 -0.192 RESID 70 (M): N 119.158 119.158 118.402 0.756 RESID 70 (M): HA 4.411 4.411 4.126 0.285 RESID 70 (M): C 177.858 177.858 177.697 0.161 RESID 70 (M): CA 56.540 56.540 58.859 -2.319 RESID 70 (M): CB 31.927 31.927 32.410 -0.482 RESID 70 (M): H 8.195 8.195 7.827 0.368 RESID 71 (E): N 119.109 119.109 119.279 -0.170 RESID 71 (E): HA 3.522 3.522 3.440 0.082 RESID 71 (E): C 178.949 178.949 178.127 0.822 RESID 71 (E): CA 59.801 59.801 59.410 0.391 RESID 71 (E): CB 29.687 29.687 29.001 0.686 RESID 71 (E): H 8.122 8.122 7.994 0.128 RESID 72 (Q): N 118.471 118.471 119.573 -1.102 RESID 72 (Q): HA 4.122 4.122 3.971 0.151 RESID 72 (Q): C 178.597 178.597 178.148 0.449 RESID 72 (Q): CA 58.515 58.515 58.768 -0.253 RESID 72 (Q): CB 28.111 28.111 28.417 -0.306 RESID 72 (Q): H 7.662 7.662 7.451 0.211 RESID 73 (L): N 120.880 120.880 119.001 1.879 RESID 73 (L): HA 4.044 4.044 4.091 -0.047 RESID 73 (L): C 178.992 178.992 179.269 -0.277 RESID 73 (L): CA 58.047 58.047 57.209 0.838 RESID 73 (L): CB 41.377 41.377 40.648 0.729 RESID 73 (L): H 8.170 8.170 7.528 0.642 RESID 74 (L): N 119.628 119.628 120.556 -0.928 RESID 74 (L): HA 3.952 3.952 3.806 0.146 RESID 74 (L): C 179.088 179.088 178.594 0.494 RESID 74 (L): CA 57.774 57.774 58.158 -0.384 RESID 74 (L): CB 41.067 41.067 41.655 -0.588 RESID 74 (L): H 8.396 8.396 7.470 0.926 RESID 75 (E): N 119.588 119.588 118.791 0.797 RESID 75 (E): HA 4.045 4.045 3.847 0.198 RESID 75 (E): C 179.772 179.772 178.878 0.894 RESID 75 (E): CA 59.261 59.261 59.456 -0.195 RESID 75 (E): CB 28.867 28.867 29.501 -0.634 RESID 75 (E): H 7.622 7.622 7.872 -0.250 RESID 76 (E): N 118.750 118.750 118.481 0.269 RESID 76 (E): HA 4.089 4.089 4.082 0.007 RESID 76 (E): C 180.103 180.103 179.347 0.756 RESID 76 (E): CA 59.109 59.109 58.971 0.139 RESID 76 (E): CB 29.365 29.365 29.312 0.053 RESID 76 (E): H 8.127 8.127 7.885 0.242 RESID 77 (I): N 121.044 121.044 119.686 1.358 RESID 77 (I): HA 3.824 3.824 3.658 0.166 RESID 77 (I): C 177.219 177.219 177.488 -0.269 RESID 77 (I): CA 64.546 64.546 65.312 -0.766 RESID 77 (I): CB 37.147 37.147 37.649 -0.502 RESID 77 (I): H 8.715 8.715 7.533 1.182 RESID 78 (E): N 121.847 121.847 121.016 0.831 RESID 78 (E): HA 4.042 4.042 3.946 0.096 RESID 78 (E): C 179.644 179.644 178.903 0.741 RESID 78 (E): CA 59.486 59.486 59.996 -0.510 RESID 78 (E): CB 28.986 28.986 29.253 -0.267 RESID 78 (E): H 8.161 8.161 7.776 0.385 RESID 79 (K): N 118.842 118.842 118.365 0.477 RESID 79 (K): HA 3.962 3.962 4.105 -0.143 RESID 79 (K): C 179.729 179.729 179.154 0.575 RESID 79 (K): CA 59.741 59.741 58.103 1.637 RESID 79 (K): CB 32.430 32.430 31.722 0.708 RESID 79 (K): H 7.756 7.756 7.532 0.224 RESID 80 (L): N 120.440 120.440 121.382 -0.942 RESID 80 (L): HA 4.053 4.053 4.167 -0.114 RESID 80 (L): C 178.939 178.939 178.818 0.121 RESID 80 (L): CA 57.955 57.955 57.621 0.334 RESID 80 (L): CB 41.676 41.676 41.297 0.378 RESID 80 (L): H 7.805 7.805 7.366 0.439 RESID 81 (L): N 119.519 119.519 119.150 0.369 RESID 81 (L): HA 3.955 3.955 3.984 -0.029 RESID 81 (L): C 179.366 179.366 178.629 0.737 RESID 81 (L): CA 57.776 57.776 58.166 -0.390 RESID 81 (L): CB 41.617 41.617 41.435 0.182 RESID 81 (L): H 8.423 8.423 8.060 0.363 RESID 82 (K): N 119.070 119.070 119.351 -0.281 RESID 82 (K): HA 4.131 4.131 3.931 0.200 RESID 82 (K): C 179.237 179.237 178.682 0.555 RESID 82 (K): CA 58.872 58.872 59.453 -0.581 RESID 82 (K): CB 32.212 32.212 32.456 -0.244 RESID 82 (K): H 7.804 7.804 7.758 0.046 RESID 83 (K): N 119.647 119.647 118.272 1.375 RESID 83 (K): HA 4.241 4.241 4.161 0.080 RESID 83 (K): C 178.234 178.234 178.514 -0.280 RESID 83 (K): CA 57.328 57.328 58.670 -1.342 RESID 83 (K): CB 32.189 32.189 32.918 -0.729 RESID 83 (K): H 7.737 7.737 7.548 0.189 RESID 84 (A): N 122.121 122.121 118.469 3.652 RESID 84 (A): HA 4.070 4.070 4.588 -0.518 RESID 84 (A): C 179.003 179.003 178.471 0.532 RESID 84 (A): CA 53.922 53.922 52.327 1.595 RESID 84 (A): CB 18.175 18.175 20.361 -2.186 RESID 84 (A): H 8.259 8.259 8.074 0.185 RESID 85 (G): N 105.518 105.518 107.003 -1.485 RESID 85 (G): C 174.759 174.759 173.765 0.994 RESID 85 (G): CA 45.737 45.737 44.625 1.112 RESID 85 (G): H 8.191 8.191 7.644 0.547 RESID 86 (S): N 114.680 114.680 116.876 -2.196 RESID 86 (S): HA 4.512 4.512 3.995 0.517 RESID 86 (S): C 174.452 174.452 174.304 0.148 RESID 86 (S): CA 58.641 58.641 58.807 -0.167 RESID 86 (S): CB 63.751 63.751 62.776 0.975 RESID 86 (S): H 7.884 7.884 8.238 -0.354 RESID 87 (L): N 122.300 122.300 114.652 7.648 RESID 87 (L): HA 4.332 4.332 3.991 0.341 RESID 87 (L): C 176.845 176.845 177.186 -0.341 RESID 87 (L): CA 54.992 54.992 55.413 -0.420 RESID 87 (L): CB 41.924 41.924 40.099 1.825 RESID 87 (L): H 7.806 7.806 8.139 -0.333 RESID 88 (V): N 120.869 120.869 116.269 4.600 RESID 88 (V): HA 4.387 4.387 4.261 0.126 RESID 88 (V): C 174.367 174.367 175.384 -1.017 RESID 88 (V): CA 59.756 59.756 61.442 -1.686 RESID 88 (V): CB 32.378 32.378 31.636 0.742 RESID 88 (V): H 7.849 7.849 7.547 0.302 RESID 89 (P): HA 4.412 4.412 4.567 -0.155 RESID 89 (P): C 176.898 176.898 176.495 0.403 RESID 89 (P): CA 62.929 62.929 62.058 0.871 RESID 89 (P): CB 31.926 31.926 30.591 1.335 RESID 90 (R): N 121.893 121.893 119.131 2.762 RESID 90 (R): HA 4.291 4.291 4.068 0.223 RESID 90 (R): C 177.081 177.081 176.468 0.613 RESID 90 (R): CA 56.325 56.325 57.007 -0.682 RESID 90 (R): CB 30.554 30.554 28.791 1.763 RESID 90 (R): H 8.528 8.528 7.527 1.001 RESID 91 (G): N 109.932 109.932 106.221 3.711 RESID 91 (G): C 174.324 174.324 174.208 0.116 RESID 91 (G): CA 45.293 45.293 44.739 0.555 RESID 91 (G): H 8.551 8.551 8.349 0.202 RESID 92 (S): N 115.612 115.612 114.793 0.819 RESID 92 (S): HA 4.407 4.407 4.222 0.185 RESID 92 (S): C 174.463 174.463 173.825 0.638 RESID 92 (S): CA 58.310 58.310 58.468 -0.158 RESID 92 (S): CB 63.616 63.616 63.688 -0.072 RESID 92 (S): H 8.183 8.183 7.760 0.423 RESID 93 (Y): N 122.140 122.140 123.207 -1.067 RESID 93 (Y): HA 4.506 4.506 4.677 -0.171 RESID 93 (Y): C 175.659 175.659 174.447 1.212 RESID 93 (Y): CA 58.105 58.105 58.188 -0.083 RESID 93 (Y): CB 38.291 38.291 38.913 -0.622 RESID 93 (Y): H 8.206 8.206 8.530 -0.324 RESID 94 (L): N 123.025 123.025 120.689 2.336 RESID 94 (L): HA 4.199 4.199 3.940 0.259 RESID 94 (L): C 177.037 177.037 175.742 1.295 RESID 94 (L): CA 54.945 54.945 55.756 -0.811 RESID 94 (L): CB 42.166 42.166 40.566 1.600 RESID 94 (L): H 8.007 8.007 7.646 0.361 RESID 95 (E): N 120.848 120.848 122.512 -1.664 RESID 95 (E): HA 4.116 4.116 4.035 0.082 RESID 95 (E): C 176.268 176.268 176.488 -0.220 RESID 95 (E): CA 56.713 56.713 56.872 -0.159 RESID 95 (E): CB 30.046 30.046 29.832 0.214 RESID 95 (E): H 8.141 8.141 8.662 -0.521 RESID 96 (H): N 119.288 119.288 122.338 -3.050 RESID 96 (H): HA 4.570 4.570 4.416 0.154 RESID 96 (H): C 174.100 174.100 175.702 -1.602 RESID 96 (H): CA 55.839 55.839 55.457 0.382 RESID 96 (H): CB 30.404 30.404 30.410 -0.006 RESID 96 (H): H 8.144 8.144 8.272 -0.128 RESID 97 (H): N 125.622 125.622 118.663 6.959 RESID 97 (H): C 179.480 179.480 176.097 3.383 RESID 97 (H): CA 57.447 57.447 56.833 0.614 RESID 97 (H): CB 30.754 30.754 30.018 0.736 RESID 97 (H): H 8.017 8.017 8.635 -0.618 N HA C CA CB H RESID 3 (E): -1.248 0.346 0.720 -0.132 0.592 0.039 RESID 4 (E): -0.448 0.079 -0.048 0.190 -0.224 0.724 RESID 5 (R): 1.878 -0.113 -1.578 0.663 0.371 -0.570 RESID 6 (K): 0.145 -0.059 0.402 -0.154 0.011 0.343 RESID 7 (K): -1.471 -0.098 0.070 0.337 0.525 0.423 RESID 8 (L): 1.659 -0.123 -0.480 0.008 0.591 0.022 RESID 9 (L): 2.759 -0.147 0.164 -0.120 0.371 0.740 RESID 10 (E): -1.466 0.089 0.810 -0.331 0.145 -0.584 RESID 11 (K): -1.276 0.045 0.103 -0.516 -0.481 0.159 RESID 12 (L): -0.429 -0.113 -0.361 -0.236 0.184 0.535 RESID 13 (E): -0.710 -0.163 -1.122 0.807 0.518 0.334 RESID 14 (K): -2.117 0.107 0.125 -0.544 -0.183 -0.458 RESID 15 (I): -0.156 -0.070 -0.485 1.928 1.536 0.233 RESID 16 (L): -1.167 -0.010 0.939 -0.495 -0.295 0.527 RESID 17 (D): 1.218 -0.041 -0.621 0.206 -0.904 0.405 RESID 18 (E): -0.431 -0.063 0.475 0.452 -0.912 0.190 RESID 19 (V): -1.306 -0.118 0.461 -0.119 0.052 0.034 RESID 20 (T): -1.058 -0.234 -0.285 -0.991 0.423 0.326 RESID 21 (D): -2.001 0.062 -1.095 -1.013 0.165 0.213 RESID 22 (G): 0.047 ----- -0.458 0.035 ----- 0.096 RESID 23 (A): -0.720 0.106 -0.274 -0.293 -1.062 0.118 RESID 24 (P): ----- 0.072 0.482 0.318 -0.669 ----- RESID 25 (D): 3.115 -0.061 -0.072 0.552 -0.151 0.115 RESID 26 (E): -3.018 0.009 -1.602 0.417 -1.017 0.917 RESID 27 (A): -0.712 0.157 -1.200 -1.020 1.795 -0.719 RESID 28 (R): -1.135 -0.275 -0.632 0.980 -0.392 -0.324 RESID 29 (E): -0.467 0.040 -0.130 0.476 0.124 0.697 RESID 30 (R): -0.729 -0.031 0.599 0.416 0.162 -0.147 RESID 31 (I): 1.070 -0.143 -0.985 -1.333 -0.534 0.637 RESID 32 (E): 0.115 -0.014 0.067 -0.105 0.303 0.157 RESID 33 (K): 0.992 -0.101 -0.811 1.139 -0.143 0.288 RESID 34 (L): -0.530 -0.226 -0.203 0.394 0.052 0.178 RESID 35 (A): -2.101 -0.026 0.146 -0.550 0.010 0.145 RESID 36 (K): -0.216 -0.023 -0.346 -0.340 -0.264 0.200 RESID 37 (D): 0.568 -0.144 0.431 -0.015 -0.414 0.401 RESID 38 (V): -1.262 -0.027 -0.806 -0.446 0.290 0.395 RESID 39 (K): -0.909 -0.150 -0.502 -0.217 0.148 0.339 RESID 40 (D): -1.610 -0.005 -0.579 -1.091 0.031 0.221 RESID 41 (E): 0.539 -0.107 -0.637 -0.382 0.232 0.157 RESID 42 (L): 1.484 0.024 -0.735 -0.136 0.178 -0.113 RESID 43 (E): -0.738 0.013 0.803 0.444 -1.115 0.392 RESID 44 (E): -0.298 -0.117 2.043 0.364 -0.915 -0.085 RESID 45 (G): -4.127 ----- 0.662 0.056 ----- -0.055 RESID 46 (D): 1.330 -0.102 0.900 0.424 0.917 0.174 RESID 47 (A): -2.032 0.157 -0.464 -1.384 0.027 0.360 RESID 48 (K): -0.491 -0.149 -0.393 0.397 0.145 0.171 RESID 49 (N): -1.245 0.036 -0.025 0.024 0.434 -0.258 RESID 50 (M): 0.383 0.083 -0.302 -0.687 0.322 0.735 RESID 51 (I): 0.260 0.015 -0.381 -0.188 -0.140 0.356 RESID 52 (E): 0.833 -0.121 -0.816 0.245 -0.321 0.316 RESID 53 (K): -0.387 -0.042 0.518 0.559 0.332 -0.454 RESID 54 (F): -1.983 -0.141 0.071 0.496 -0.291 -0.071 RESID 55 (R): 0.625 -0.077 0.462 0.545 2.629 0.554 RESID 56 (D): 1.415 -0.076 0.809 0.085 -1.030 0.491 RESID 57 (E): 0.699 0.010 1.378 0.151 -0.026 0.173 RESID 58 (M): 0.080 0.141 -0.065 0.660 -0.366 0.578 RESID 59 (E): 1.910 -0.005 0.013 0.462 -0.422 0.571 RESID 60 (Q): -1.545 -0.169 -0.619 -0.291 -0.665 0.185 RESID 61 (M): 3.034 -0.283 0.060 0.865 -0.160 0.016 RESID 62 (Y): -2.366 -0.285 0.165 -0.600 -0.173 0.315 RESID 63 (K): 0.536 -0.144 1.162 0.849 -0.271 0.227 RESID 64 (D): -1.580 -0.103 0.507 0.075 -0.380 -0.031 RESID 65 (A): 0.285 -0.122 5.560 0.736 -1.494 0.121 RESID 66 (P): ----- -0.137 ----- 2.256 1.619 ----- RESID 67 (N): ----- -0.262 ----- 4.403 4.101 ----- RESID 68 (A): ----- 0.372 1.320 -0.077 1.664 ----- RESID 69 (V): -1.653 0.053 1.461 0.671 -0.043 -0.192 RESID 70 (M): 0.756 0.285 0.161 -2.319 -0.482 0.368 RESID 71 (E): -0.170 0.082 0.822 0.391 0.686 0.128 RESID 72 (Q): -1.102 0.151 0.449 -0.253 -0.306 0.211 RESID 73 (L): 1.879 -0.047 -0.277 0.838 0.729 0.642 RESID 74 (L): -0.928 0.146 0.494 -0.384 -0.588 0.926 RESID 75 (E): 0.797 0.198 0.894 -0.195 -0.634 -0.250 RESID 76 (E): 0.269 0.007 0.756 0.139 0.053 0.242 RESID 77 (I): 1.358 0.166 -0.269 -0.766 -0.502 1.182 RESID 78 (E): 0.831 0.096 0.741 -0.510 -0.267 0.385 RESID 79 (K): 0.477 -0.143 0.575 1.637 0.708 0.224 RESID 80 (L): -0.942 -0.114 0.121 0.334 0.378 0.439 RESID 81 (L): 0.369 -0.029 0.737 -0.390 0.182 0.363 RESID 82 (K): -0.281 0.200 0.555 -0.581 -0.244 0.046 RESID 83 (K): 1.375 0.080 -0.280 -1.342 -0.729 0.189 RESID 84 (A): 3.652 -0.518 0.532 1.595 -2.186 0.185 RESID 85 (G): -1.485 ----- 0.994 1.112 ----- 0.547 RESID 86 (S): -2.196 0.517 0.148 -0.167 0.975 -0.354 RESID 87 (L): 7.648 0.341 -0.341 -0.420 1.825 -0.333 RESID 88 (V): 4.600 0.126 -1.017 -1.686 0.742 0.302 RESID 89 (P): ----- -0.155 0.403 0.871 1.335 ----- RESID 90 (R): 2.762 0.223 0.613 -0.682 1.763 1.001 RESID 91 (G): 3.711 ----- 0.116 0.555 ----- 0.202 RESID 92 (S): 0.819 0.185 0.638 -0.158 -0.072 0.423 RESID 93 (Y): -1.067 -0.171 1.212 -0.083 -0.622 -0.324 RESID 94 (L): 2.336 0.259 1.295 -0.811 1.600 0.361 RESID 95 (E): -1.664 0.082 -0.220 -0.159 0.214 -0.521 RESID 96 (H): -3.050 0.154 -1.602 0.382 -0.006 -0.128 RESID 97 (H): 6.959 ----- 3.383 0.614 0.736 -0.618 DATA CS_STAT_INFO N RMS: 1.929 ppm Count: 90 Average Difference: -0.084 +/- 1.938 ppm DATA CS_STAT_INFO HA RMS: 0.164 ppm Count: 99 Average Difference: 0.017 +/- 0.164 ppm DATA CS_STAT_INFO C RMS: 0.986 ppm Count: 94 Average Difference: -0.185 +/- 0.974 ppm DATA CS_STAT_INFO CA RMS: 0.859 ppm Count: 96 Average Difference: -0.086 +/- 0.860 ppm DATA CS_STAT_INFO CB RMS: 0.884 ppm Count: 92 Average Difference: -0.113 +/- 0.882 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 90 Average Difference: -0.198 +/- 0.370 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.316 4.316 4.225 0.091 RESID 2 (Q): C 177.028 177.028 176.080 0.948 RESID 2 (Q): CA 56.800 56.800 56.514 0.286 RESID 2 (Q): CB 28.884 28.884 28.680 0.204 RESID 3 (E): N 123.654 123.654 121.189 2.465 RESID 3 (E): HA 4.077 4.077 4.329 -0.252 RESID 3 (E): C 177.945 177.945 177.674 0.271 RESID 3 (E): CA 59.110 59.110 55.757 3.353 RESID 3 (E): CB 29.343 29.343 30.418 -1.075 RESID 3 (E): H 8.995 8.995 7.752 1.243 RESID 4 (E): N 119.237 119.237 122.949 -3.712 RESID 4 (E): HA 4.069 4.069 3.970 0.099 RESID 4 (E): C 178.815 178.815 178.243 0.572 RESID 4 (E): CA 59.152 59.152 58.846 0.306 RESID 4 (E): CB 29.218 29.218 29.305 -0.087 RESID 4 (E): H 8.837 8.837 8.846 -0.009 RESID 5 (R): N 120.052 120.052 118.289 1.763 RESID 5 (R): HA 3.951 3.951 3.958 -0.007 RESID 5 (R): C 177.324 177.324 178.490 -1.166 RESID 5 (R): CA 59.241 59.241 59.114 0.127 RESID 5 (R): CB 29.981 29.981 29.844 0.137 RESID 5 (R): H 7.884 7.884 8.277 -0.393 RESID 6 (K): N 119.327 119.327 118.414 0.913 RESID 6 (K): HA 3.980 3.980 4.079 -0.099 RESID 6 (K): C 178.939 178.939 178.768 0.171 RESID 6 (K): CA 59.332 59.332 58.753 0.579 RESID 6 (K): CB 32.154 32.154 32.040 0.114 RESID 6 (K): H 7.998 7.998 7.692 0.306 RESID 7 (K): N 117.908 117.908 119.640 -1.732 RESID 7 (K): HA 4.096 4.096 4.134 -0.038 RESID 7 (K): C 179.332 179.332 178.777 0.555 RESID 7 (K): CA 58.767 58.767 58.185 0.582 RESID 7 (K): CB 32.297 32.297 31.880 0.417 RESID 7 (K): H 7.917 7.917 7.946 -0.029 RESID 8 (L): N 120.724 120.724 121.734 -1.010 RESID 8 (L): HA 4.049 4.049 4.057 -0.008 RESID 8 (L): C 178.490 178.490 178.626 -0.136 RESID 8 (L): CA 57.689 57.689 57.731 -0.042 RESID 8 (L): CB 41.605 41.605 41.870 -0.265 RESID 8 (L): H 7.686 7.686 8.316 -0.630 RESID 9 (L): N 118.886 118.886 118.175 0.711 RESID 9 (L): HA 3.938 3.938 3.894 0.044 RESID 9 (L): C 178.981 178.981 178.746 0.235 RESID 9 (L): CA 57.958 57.958 57.832 0.126 RESID 9 (L): CB 40.842 40.842 41.224 -0.382 RESID 9 (L): H 8.158 8.158 7.675 0.483 RESID 10 (E): N 119.000 119.000 119.703 -0.703 RESID 10 (E): HA 4.052 4.052 3.987 0.065 RESID 10 (E): C 179.601 179.601 178.676 0.925 RESID 10 (E): CA 59.278 59.278 59.276 0.002 RESID 10 (E): CB 29.286 29.286 29.109 0.177 RESID 10 (E): H 8.069 8.069 7.759 0.310 RESID 11 (K): N 119.446 119.446 120.544 -1.098 RESID 11 (K): HA 4.083 4.083 3.985 0.098 RESID 11 (K): C 178.971 178.971 178.423 0.548 RESID 11 (K): CA 58.772 58.772 59.211 -0.438 RESID 11 (K): CB 31.996 31.996 31.890 0.106 RESID 11 (K): H 7.676 7.676 7.630 0.046 RESID 12 (L): N 120.017 120.017 120.135 -0.118 RESID 12 (L): HA 3.884 3.884 3.954 -0.070 RESID 12 (L): C 177.977 177.977 178.708 -0.731 RESID 12 (L): CA 57.725 57.725 58.102 -0.377 RESID 12 (L): CB 41.577 41.577 41.182 0.395 RESID 12 (L): H 8.378 8.378 7.475 0.903 RESID 13 (E): N 117.914 117.914 117.608 0.306 RESID 13 (E): HA 3.696 3.696 3.855 -0.159 RESID 13 (E): C 177.934 177.934 179.292 -1.358 RESID 13 (E): CA 60.116 60.116 59.252 0.864 RESID 13 (E): CB 29.398 29.398 28.810 0.588 RESID 13 (E): H 8.458 8.458 8.101 0.357 RESID 14 (K): N 117.629 117.629 119.723 -2.094 RESID 14 (K): HA 4.135 4.135 4.081 0.054 RESID 14 (K): C 179.227 179.227 178.981 0.246 RESID 14 (K): CA 58.866 58.866 58.559 0.307 RESID 14 (K): CB 32.127 32.127 32.021 0.106 RESID 14 (K): H 7.365 7.365 7.467 -0.102 RESID 15 (I): N 119.583 119.583 120.105 -0.522 RESID 15 (I): HA 3.777 3.777 3.714 0.063 RESID 15 (I): C 178.009 178.009 178.344 -0.335 RESID 15 (I): CA 64.889 64.889 65.399 -0.510 RESID 15 (I): CB 38.200 38.200 37.838 0.362 RESID 15 (I): H 7.726 7.726 7.782 -0.056 RESID 16 (L): N 118.601 118.601 119.208 -0.607 RESID 16 (L): HA 3.853 3.853 3.940 -0.087 RESID 16 (L): C 179.729 179.729 178.895 0.834 RESID 16 (L): CA 57.842 57.842 58.203 -0.361 RESID 16 (L): CB 40.637 40.637 40.807 -0.170 RESID 16 (L): H 8.372 8.372 7.991 0.381 RESID 17 (D): N 120.008 120.008 119.955 0.053 RESID 17 (D): HA 4.336 4.336 4.399 -0.063 RESID 17 (D): C 178.148 178.148 178.562 -0.414 RESID 17 (D): CA 57.289 57.289 57.269 0.020 RESID 17 (D): CB 40.268 40.268 41.065 -0.797 RESID 17 (D): H 8.192 8.192 7.783 0.409 RESID 18 (E): N 119.362 119.362 119.275 0.087 RESID 18 (E): HA 4.151 4.151 4.067 0.084 RESID 18 (E): C 179.653 179.653 179.376 0.277 RESID 18 (E): CA 59.255 59.255 59.281 -0.026 RESID 18 (E): CB 29.200 29.200 29.506 -0.306 RESID 18 (E): H 7.860 7.860 7.820 0.040 RESID 19 (V): N 118.483 118.483 118.012 0.471 RESID 19 (V): HA 3.826 3.826 3.852 -0.026 RESID 19 (V): C 177.496 177.496 177.580 -0.084 RESID 19 (V): CA 64.897 64.897 66.112 -1.214 RESID 19 (V): CB 31.809 31.809 31.858 -0.049 RESID 19 (V): H 8.416 8.416 8.179 0.237 RESID 20 (T): N 112.904 112.904 110.044 2.860 RESID 20 (T): HA 3.856 3.856 4.074 -0.218 RESID 20 (T): C 175.894 175.894 175.519 0.375 RESID 20 (T): CA 65.696 65.696 65.057 0.639 RESID 20 (T): CB 68.587 68.587 69.018 -0.431 RESID 20 (T): H 7.985 7.985 7.841 0.144 RESID 21 (D): N 120.510 120.510 121.311 -0.801 RESID 21 (D): HA 4.443 4.443 4.489 -0.046 RESID 21 (D): C 177.358 177.358 177.748 -0.390 RESID 21 (D): CA 56.368 56.368 56.819 -0.451 RESID 21 (D): CB 40.873 40.873 41.284 -0.411 RESID 21 (D): H 7.935 7.935 7.845 0.090 RESID 22 (G): N 106.730 106.730 108.387 -1.657 RESID 22 (G): C 174.004 174.004 173.270 0.734 RESID 22 (G): CA 44.827 44.827 45.024 -0.197 RESID 22 (G): H 7.939 7.939 7.932 0.007 RESID 23 (A): N 124.286 124.286 120.885 3.401 RESID 23 (A): HA 4.508 4.508 4.118 0.390 RESID 23 (A): C 174.921 174.921 175.370 -0.449 RESID 23 (A): CA 50.351 50.351 52.011 -1.660 RESID 23 (A): CB 17.504 17.504 18.169 -0.665 RESID 23 (A): H 7.531 7.531 8.156 -0.625 RESID 24 (P): HA 4.563 4.563 4.526 0.037 RESID 24 (P): C 177.571 177.571 177.006 0.565 RESID 24 (P): CA 62.490 62.490 62.759 -0.269 RESID 24 (P): CB 32.098 32.098 29.897 2.201 RESID 25 (D): N 122.828 122.828 122.844 -0.016 RESID 25 (D): HA 4.255 4.255 4.080 0.175 RESID 25 (D): C 178.298 178.298 177.517 0.781 RESID 25 (D): CA 58.063 58.063 57.054 1.009 RESID 25 (D): CB 40.517 40.517 38.773 1.744 RESID 25 (D): H 8.779 8.779 8.534 0.245 RESID 26 (E): N 117.055 117.055 121.459 -4.404 RESID 26 (E): HA 4.135 4.135 4.201 -0.066 RESID 26 (E): C 177.454 177.454 178.531 -1.077 RESID 26 (E): CA 59.224 59.224 57.748 1.476 RESID 26 (E): CB 28.554 28.554 29.434 -0.880 RESID 26 (E): H 9.324 9.324 8.301 1.023 RESID 27 (A): N 120.789 120.789 122.346 -1.557 RESID 27 (A): HA 4.411 4.411 4.187 0.224 RESID 27 (A): C 178.065 178.065 177.988 0.077 RESID 27 (A): CA 52.879 52.879 53.630 -0.751 RESID 27 (A): CB 19.896 19.896 18.562 1.334 RESID 27 (A): H 7.474 7.474 8.113 -0.639 RESID 28 (R): N 118.872 118.872 118.919 -0.047 RESID 28 (R): HA 3.675 3.675 4.002 -0.327 RESID 28 (R): C 177.550 177.550 177.631 -0.081 RESID 28 (R): CA 60.602 60.602 59.798 0.804 RESID 28 (R): CB 29.544 29.544 30.325 -0.781 RESID 28 (R): H 7.803 7.803 7.620 0.183 RESID 29 (E): N 117.512 117.512 117.665 -0.153 RESID 29 (E): HA 4.042 4.042 4.301 -0.259 RESID 29 (E): C 179.122 179.122 179.213 -0.091 RESID 29 (E): CA 59.607 59.607 58.868 0.739 RESID 29 (E): CB 29.241 29.241 28.208 1.033 RESID 29 (E): H 8.490 8.490 7.974 0.516 RESID 30 (R): N 119.240 119.240 119.497 -0.257 RESID 30 (R): HA 4.134 4.134 4.112 0.022 RESID 30 (R): C 179.248 179.248 178.649 0.599 RESID 30 (R): CA 58.829 58.829 58.657 0.172 RESID 30 (R): CB 29.865 29.865 29.270 0.595 RESID 30 (R): H 7.789 7.789 7.869 -0.080 RESID 31 (I): N 120.920 120.920 119.854 1.066 RESID 31 (I): HA 3.738 3.738 3.850 -0.112 RESID 31 (I): C 177.089 177.089 178.170 -1.081 RESID 31 (I): CA 63.818 63.818 65.175 -1.357 RESID 31 (I): CB 37.085 37.085 37.600 -0.515 RESID 31 (I): H 8.256 8.256 7.343 0.913 RESID 32 (E): N 120.281 120.281 119.636 0.645 RESID 32 (E): HA 3.936 3.936 3.923 0.013 RESID 32 (E): C 179.429 179.429 179.134 0.295 RESID 32 (E): CA 59.559 59.559 59.666 -0.107 RESID 32 (E): CB 29.403 29.403 29.295 0.108 RESID 32 (E): H 8.697 8.697 8.327 0.370 RESID 33 (K): N 119.737 119.737 119.642 0.095 RESID 33 (K): HA 4.058 4.058 4.050 0.008 RESID 33 (K): C 178.159 178.159 179.215 -1.056 RESID 33 (K): CA 59.411 59.411 59.188 0.223 RESID 33 (K): CB 32.050 32.050 32.448 -0.398 RESID 33 (K): H 7.764 7.764 7.464 0.300 RESID 34 (L): N 120.133 120.133 120.605 -0.472 RESID 34 (L): HA 4.232 4.232 4.444 -0.212 RESID 34 (L): C 178.629 178.629 178.696 -0.067 RESID 34 (L): CA 57.507 57.507 57.116 0.391 RESID 34 (L): CB 41.797 41.797 41.971 -0.174 RESID 34 (L): H 7.790 7.790 7.641 0.149 RESID 35 (A): N 119.492 119.492 120.828 -1.336 RESID 35 (A): HA 3.768 3.768 3.735 0.033 RESID 35 (A): C 179.297 179.297 179.092 0.205 RESID 35 (A): CA 55.023 55.023 55.522 -0.499 RESID 35 (A): CB 18.191 18.191 18.142 0.049 RESID 35 (A): H 8.634 8.634 8.406 0.228 RESID 36 (K): N 118.470 118.470 118.265 0.205 RESID 36 (K): HA 3.931 3.931 3.975 -0.044 RESID 36 (K): C 178.223 178.223 178.303 -0.080 RESID 36 (K): CA 59.195 59.195 59.686 -0.491 RESID 36 (K): CB 32.055 32.055 32.174 -0.119 RESID 36 (K): H 7.704 7.704 7.593 0.111 RESID 37 (D): N 120.075 120.075 118.901 1.174 RESID 37 (D): HA 4.403 4.403 4.402 0.001 RESID 37 (D): C 179.334 179.334 178.721 0.613 RESID 37 (D): CA 57.181 57.181 57.186 -0.005 RESID 37 (D): CB 39.977 39.977 40.502 -0.525 RESID 37 (D): H 8.203 8.203 7.694 0.509 RESID 38 (V): N 118.202 118.202 119.107 -0.905 RESID 38 (V): HA 3.623 3.623 3.696 -0.073 RESID 38 (V): C 177.017 177.017 177.559 -0.542 RESID 38 (V): CA 65.668 65.668 66.484 -0.816 RESID 38 (V): CB 31.237 31.237 31.040 0.197 RESID 38 (V): H 8.215 8.215 7.618 0.597 RESID 39 (K): N 119.236 119.236 119.748 -0.512 RESID 39 (K): HA 3.810 3.810 3.940 -0.130 RESID 39 (K): C 178.575 178.575 178.883 -0.308 RESID 39 (K): CA 59.713 59.713 59.934 -0.221 RESID 39 (K): CB 32.091 32.091 31.870 0.221 RESID 39 (K): H 7.780 7.780 7.380 0.400 RESID 40 (D): N 118.227 118.227 119.021 -0.794 RESID 40 (D): HA 4.452 4.452 4.406 0.046 RESID 40 (D): C 178.137 178.137 177.945 0.192 RESID 40 (D): CA 56.423 56.423 57.310 -0.887 RESID 40 (D): CB 40.410 40.410 40.183 0.227 RESID 40 (D): H 8.273 8.273 8.180 0.093 RESID 41 (E): N 119.896 119.896 118.028 1.868 RESID 41 (E): HA 4.231 4.231 4.138 0.093 RESID 41 (E): C 177.849 177.849 178.787 -0.938 RESID 41 (E): CA 57.385 57.385 58.621 -1.236 RESID 41 (E): CB 29.731 29.731 29.455 0.276 RESID 41 (E): H 7.875 7.875 7.520 0.355 RESID 42 (L): N 119.906 119.906 119.951 -0.045 RESID 42 (L): HA 4.124 4.124 4.379 -0.255 RESID 42 (L): C 178.276 178.276 179.554 -1.278 RESID 42 (L): CA 56.713 56.713 57.518 -0.805 RESID 42 (L): CB 42.148 42.148 41.786 0.362 RESID 42 (L): H 7.952 7.952 7.807 0.145 RESID 43 (E): N 117.735 117.735 118.363 -0.628 RESID 43 (E): HA 4.135 4.135 4.138 -0.003 RESID 43 (E): C 177.582 177.582 177.378 0.204 RESID 43 (E): CA 58.804 58.804 58.789 0.015 RESID 43 (E): CB 29.571 29.571 29.614 -0.043 RESID 43 (E): H 8.020 8.020 7.905 0.115 RESID 44 (E): N 116.308 116.308 115.966 0.342 RESID 44 (E): HA 4.416 4.416 4.489 -0.073 RESID 44 (E): C 177.133 177.133 176.521 0.612 RESID 44 (E): CA 56.448 56.448 56.085 0.363 RESID 44 (E): CB 31.114 31.114 30.579 0.535 RESID 44 (E): H 8.128 8.128 7.650 0.478 RESID 45 (G): N 109.450 109.450 109.861 -0.411 RESID 45 (G): C 173.685 173.685 171.974 1.711 RESID 45 (G): CA 45.374 45.374 44.944 0.430 RESID 45 (G): H 8.156 8.156 7.634 0.522 RESID 46 (D): N 120.995 120.995 117.229 3.766 RESID 46 (D): HA 4.688 4.688 4.662 0.026 RESID 46 (D): C 176.375 176.375 175.292 1.083 RESID 46 (D): CA 53.625 53.625 52.614 1.010 RESID 46 (D): CB 41.207 41.207 42.511 -1.304 RESID 46 (D): H 8.467 8.467 8.482 -0.015 RESID 47 (A): N 124.626 124.626 121.183 3.443 RESID 47 (A): HA 4.123 4.123 4.545 -0.422 RESID 47 (A): C 178.084 178.084 177.386 0.698 RESID 47 (A): CA 53.941 53.941 50.684 3.257 RESID 47 (A): CB 18.984 18.984 18.760 0.224 RESID 47 (A): H 8.483 8.483 8.489 -0.006 RESID 48 (K): N 118.214 118.214 121.279 -3.065 RESID 48 (K): HA 3.801 3.801 3.829 -0.028 RESID 48 (K): C 177.582 177.582 177.661 -0.079 RESID 48 (K): CA 60.112 60.112 60.391 -0.279 RESID 48 (K): CB 32.160 32.160 32.241 -0.081 RESID 48 (K): H 8.349 8.349 7.731 0.618 RESID 49 (N): N 116.387 116.387 116.118 0.269 RESID 49 (N): HA 4.508 4.508 4.684 -0.176 RESID 49 (N): C 177.753 177.753 177.514 0.239 RESID 49 (N): CA 55.981 55.981 55.687 0.294 RESID 49 (N): CB 38.365 38.365 37.596 0.769 RESID 49 (N): H 8.184 8.184 8.810 -0.626 RESID 50 (M): N 118.627 118.627 117.864 0.763 RESID 50 (M): HA 4.335 4.335 4.260 0.075 RESID 50 (M): C 178.683 178.683 178.476 0.207 RESID 50 (M): CA 57.203 57.203 57.786 -0.583 RESID 50 (M): CB 32.289 32.289 31.635 0.654 RESID 50 (M): H 8.189 8.189 7.890 0.299 RESID 51 (I): N 120.778 120.778 120.314 0.464 RESID 51 (I): HA 3.693 3.693 3.697 -0.004 RESID 51 (I): C 177.667 177.667 178.080 -0.413 RESID 51 (I): CA 65.364 65.364 65.329 0.035 RESID 51 (I): CB 37.284 37.284 37.275 0.009 RESID 51 (I): H 8.475 8.475 8.110 0.365 RESID 52 (E): N 120.715 120.715 119.691 1.024 RESID 52 (E): HA 3.839 3.839 3.933 -0.094 RESID 52 (E): C 178.201 178.201 178.984 -0.783 RESID 52 (E): CA 60.127 60.127 59.785 0.342 RESID 52 (E): CB 29.246 29.246 29.569 -0.323 RESID 52 (E): H 8.372 8.372 7.713 0.659 RESID 53 (K): N 118.426 118.426 118.082 0.344 RESID 53 (K): HA 4.130 4.130 4.186 -0.056 RESID 53 (K): C 179.163 179.163 178.322 0.841 RESID 53 (K): CA 59.087 59.087 58.702 0.385 RESID 53 (K): CB 32.150 32.150 32.002 0.148 RESID 53 (K): H 7.766 7.766 8.142 -0.376 RESID 54 (F): N 120.522 120.522 122.239 -1.717 RESID 54 (F): HA 4.102 4.102 4.433 -0.331 RESID 54 (F): C 176.920 176.920 177.386 -0.466 RESID 54 (F): CA 61.537 61.537 60.790 0.747 RESID 54 (F): CB 39.412 39.412 39.454 -0.042 RESID 54 (F): H 7.990 7.990 8.142 -0.152 RESID 55 (R): N 120.870 120.870 119.015 1.855 RESID 55 (R): HA 3.826 3.826 3.843 -0.017 RESID 55 (R): C 178.383 178.383 177.862 0.521 RESID 55 (R): CA 59.960 59.960 59.676 0.284 RESID 55 (R): CB 32.115 32.115 29.832 2.283 RESID 55 (R): H 8.774 8.774 7.777 0.997 RESID 56 (D): N 119.776 119.776 118.964 0.812 RESID 56 (D): HA 4.327 4.327 4.414 -0.087 RESID 56 (D): C 179.398 179.398 178.482 0.916 RESID 56 (D): CA 57.556 57.556 57.219 0.337 RESID 56 (D): CB 39.817 39.817 40.606 -0.789 RESID 56 (D): H 8.491 8.491 7.774 0.717 RESID 57 (E): N 120.418 120.418 119.953 0.465 RESID 57 (E): HA 4.053 4.053 3.974 0.079 RESID 57 (E): C 179.708 179.708 179.107 0.601 RESID 57 (E): CA 58.894 58.894 59.211 -0.317 RESID 57 (E): CB 29.376 29.376 29.269 0.107 RESID 57 (E): H 7.894 7.894 7.696 0.198 RESID 58 (M): N 119.674 119.674 117.895 1.779 RESID 58 (M): HA 4.090 4.090 3.921 0.169 RESID 58 (M): C 178.137 178.137 178.237 -0.100 RESID 58 (M): CA 58.568 58.568 59.299 -0.731 RESID 58 (M): CB 31.846 31.846 32.129 -0.283 RESID 58 (M): H 8.352 8.352 7.895 0.457 RESID 59 (E): N 119.770 119.770 119.333 0.437 RESID 59 (E): HA 3.950 3.950 4.061 -0.111 RESID 59 (E): C 178.939 178.939 179.035 -0.096 RESID 59 (E): CA 59.744 59.744 59.538 0.206 RESID 59 (E): CB 29.177 29.177 29.524 -0.347 RESID 59 (E): H 8.717 8.717 8.092 0.625 RESID 60 (Q): N 117.895 117.895 119.915 -2.020 RESID 60 (Q): HA 3.971 3.971 4.090 -0.119 RESID 60 (Q): C 178.052 178.052 178.575 -0.523 RESID 60 (Q): CA 58.254 58.254 58.834 -0.580 RESID 60 (Q): CB 28.118 28.118 28.759 -0.641 RESID 60 (Q): H 7.613 7.613 7.507 0.106 RESID 61 (M): N 118.464 118.464 116.352 2.112 RESID 61 (M): HA 4.080 4.080 4.269 -0.189 RESID 61 (M): C 178.545 178.545 178.413 0.132 RESID 61 (M): CA 58.972 58.972 58.506 0.466 RESID 61 (M): CB 32.309 32.309 32.410 -0.101 RESID 61 (M): H 7.943 7.943 7.944 -0.001 RESID 62 (Y): N 119.118 119.118 122.809 -3.691 RESID 62 (Y): HA 4.160 4.160 4.385 -0.225 RESID 62 (Y): C 176.118 176.118 176.913 -0.795 RESID 62 (Y): CA 60.251 60.251 60.985 -0.734 RESID 62 (Y): CB 38.389 38.389 38.597 -0.208 RESID 62 (Y): H 8.313 8.313 8.207 0.106 RESID 63 (K): N 117.899 117.899 118.924 -1.025 RESID 63 (K): HA 3.796 3.796 3.759 0.037 RESID 63 (K): C 178.470 178.470 178.023 0.447 RESID 63 (K): CA 58.802 58.802 58.289 0.513 RESID 63 (K): CB 32.018 32.018 32.005 0.013 RESID 63 (K): H 7.806 7.806 7.496 0.310 RESID 64 (D): N 116.931 116.931 118.705 -1.774 RESID 64 (D): HA 4.485 4.485 4.431 0.054 RESID 64 (D): C 176.460 176.460 175.866 0.594 RESID 64 (D): CA 55.640 55.640 55.880 -0.240 RESID 64 (D): CB 41.196 41.196 41.614 -0.418 RESID 64 (D): H 7.771 7.771 7.943 -0.172 RESID 65 (A): N 121.417 121.417 121.285 0.132 RESID 65 (A): HA 4.592 4.592 4.683 -0.091 RESID 65 (A): C 180.460 180.460 174.612 5.848 RESID 65 (A): CA 50.223 50.223 49.381 0.842 RESID 65 (A): CB 18.275 18.275 19.688 -1.413 RESID 65 (A): H 7.536 7.536 7.510 0.026 RESID 66 (P): HA 3.972 3.972 4.007 -0.035 RESID 66 (P): CA 64.059 64.059 62.402 1.657 RESID 66 (P): CB 31.377 31.377 31.135 0.242 RESID 67 (N): HA 4.450 4.450 4.935 -0.485 RESID 67 (N): CA 56.342 56.342 52.360 3.982 RESID 67 (N): CB 40.583 40.583 41.821 -1.238 RESID 68 (A): HA 4.287 4.287 4.165 0.122 RESID 68 (A): C 180.039 180.039 179.121 0.918 RESID 68 (A): CA 54.958 54.958 55.125 -0.167 RESID 68 (A): CB 18.837 18.837 18.299 0.538 RESID 69 (V): N 119.699 119.699 118.936 0.763 RESID 69 (V): HA 3.809 3.809 4.048 -0.239 RESID 69 (V): C 178.578 178.578 178.565 0.013 RESID 69 (V): CA 65.910 65.910 65.693 0.217 RESID 69 (V): CB 31.321 31.321 31.810 -0.489 RESID 69 (V): H 7.968 7.968 8.130 -0.162 RESID 70 (M): N 119.158 119.158 119.191 -0.033 RESID 70 (M): HA 4.411 4.411 4.028 0.383 RESID 70 (M): C 177.858 177.858 177.606 0.252 RESID 70 (M): CA 56.540 56.540 58.551 -2.011 RESID 70 (M): CB 31.927 31.927 32.200 -0.273 RESID 70 (M): H 8.195 8.195 8.123 0.072 RESID 71 (E): N 119.109 119.109 119.821 -0.712 RESID 71 (E): HA 3.522 3.522 3.304 0.218 RESID 71 (E): C 178.949 178.949 178.730 0.219 RESID 71 (E): CA 59.801 59.801 59.482 0.319 RESID 71 (E): CB 29.687 29.687 29.242 0.445 RESID 71 (E): H 8.122 8.122 8.035 0.087 RESID 72 (Q): N 118.471 118.471 118.295 0.176 RESID 72 (Q): HA 4.122 4.122 4.038 0.084 RESID 72 (Q): C 178.597 178.597 178.887 -0.290 RESID 72 (Q): CA 58.515 58.515 58.535 -0.020 RESID 72 (Q): CB 28.111 28.111 28.668 -0.557 RESID 72 (Q): H 7.662 7.662 7.594 0.068 RESID 73 (L): N 120.880 120.880 120.024 0.856 RESID 73 (L): HA 4.044 4.044 4.043 0.001 RESID 73 (L): C 178.992 178.992 178.891 0.101 RESID 73 (L): CA 58.047 58.047 57.429 0.618 RESID 73 (L): CB 41.377 41.377 41.537 -0.160 RESID 73 (L): H 8.170 8.170 7.569 0.601 RESID 74 (L): N 119.628 119.628 119.793 -0.165 RESID 74 (L): HA 3.952 3.952 3.846 0.106 RESID 74 (L): C 179.088 179.088 178.846 0.242 RESID 74 (L): CA 57.774 57.774 58.492 -0.718 RESID 74 (L): CB 41.067 41.067 41.175 -0.108 RESID 74 (L): H 8.396 8.396 7.899 0.497 RESID 75 (E): N 119.588 119.588 119.476 0.112 RESID 75 (E): HA 4.045 4.045 3.817 0.228 RESID 75 (E): C 179.772 179.772 178.587 1.185 RESID 75 (E): CA 59.261 59.261 59.732 -0.471 RESID 75 (E): CB 28.867 28.867 29.378 -0.511 RESID 75 (E): H 7.622 7.622 7.897 -0.275 RESID 76 (E): N 118.750 118.750 118.804 -0.054 RESID 76 (E): HA 4.089 4.089 4.042 0.047 RESID 76 (E): C 180.103 180.103 179.406 0.697 RESID 76 (E): CA 59.109 59.109 59.429 -0.320 RESID 76 (E): CB 29.365 29.365 29.460 -0.095 RESID 76 (E): H 8.127 8.127 7.949 0.178 RESID 77 (I): N 121.044 121.044 118.941 2.103 RESID 77 (I): HA 3.824 3.824 3.788 0.036 RESID 77 (I): C 177.219 177.219 178.091 -0.872 RESID 77 (I): CA 64.546 64.546 64.882 -0.336 RESID 77 (I): CB 37.147 37.147 37.862 -0.715 RESID 77 (I): H 8.715 8.715 7.632 1.083 RESID 78 (E): N 121.847 121.847 121.064 0.783 RESID 78 (E): HA 4.042 4.042 4.005 0.037 RESID 78 (E): C 179.644 179.644 178.966 0.678 RESID 78 (E): CA 59.486 59.486 59.899 -0.413 RESID 78 (E): CB 28.986 28.986 29.585 -0.599 RESID 78 (E): H 8.161 8.161 8.066 0.095 RESID 79 (K): N 118.842 118.842 119.167 -0.325 RESID 79 (K): HA 3.962 3.962 3.992 -0.030 RESID 79 (K): C 179.729 179.729 179.201 0.528 RESID 79 (K): CA 59.741 59.741 58.694 1.047 RESID 79 (K): CB 32.430 32.430 31.886 0.544 RESID 79 (K): H 7.756 7.756 8.131 -0.375 RESID 80 (L): N 120.440 120.440 120.792 -0.352 RESID 80 (L): HA 4.053 4.053 4.043 0.010 RESID 80 (L): C 178.939 178.939 178.752 0.187 RESID 80 (L): CA 57.955 57.955 57.786 0.169 RESID 80 (L): CB 41.676 41.676 41.688 -0.012 RESID 80 (L): H 7.805 7.805 7.524 0.281 RESID 81 (L): N 119.519 119.519 119.118 0.401 RESID 81 (L): HA 3.955 3.955 3.905 0.050 RESID 81 (L): C 179.366 179.366 178.238 1.128 RESID 81 (L): CA 57.776 57.776 57.843 -0.067 RESID 81 (L): CB 41.617 41.617 41.557 0.060 RESID 81 (L): H 8.423 8.423 7.949 0.474 RESID 82 (K): N 119.070 119.070 118.219 0.851 RESID 82 (K): HA 4.131 4.131 3.828 0.303 RESID 82 (K): C 179.237 179.237 178.694 0.543 RESID 82 (K): CA 58.872 58.872 59.296 -0.424 RESID 82 (K): CB 32.212 32.212 32.313 -0.101 RESID 82 (K): H 7.804 7.804 7.891 -0.087 RESID 83 (K): N 119.647 119.647 116.545 3.102 RESID 83 (K): HA 4.241 4.241 4.099 0.142 RESID 83 (K): C 178.234 178.234 177.223 1.011 RESID 83 (K): CA 57.328 57.328 57.545 -0.217 RESID 83 (K): CB 32.189 32.189 32.799 -0.610 RESID 83 (K): H 7.737 7.737 7.570 0.167 RESID 84 (A): N 122.121 122.121 121.518 0.603 RESID 84 (A): HA 4.070 4.070 4.405 -0.335 RESID 84 (A): C 179.003 179.003 178.539 0.464 RESID 84 (A): CA 53.922 53.922 51.887 2.035 RESID 84 (A): CB 18.175 18.175 19.515 -1.339 RESID 84 (A): H 8.259 8.259 7.621 0.638 RESID 85 (G): N 105.518 105.518 105.613 -0.095 RESID 85 (G): C 174.759 174.759 174.086 0.673 RESID 85 (G): CA 45.737 45.737 45.631 0.106 RESID 85 (G): H 8.191 8.191 8.597 -0.406 RESID 86 (S): N 114.680 114.680 117.173 -2.493 RESID 86 (S): HA 4.512 4.512 4.441 0.070 RESID 86 (S): C 174.452 174.452 174.477 -0.025 RESID 86 (S): CA 58.641 58.641 58.088 0.553 RESID 86 (S): CB 63.751 63.751 63.775 -0.024 RESID 86 (S): H 7.884 7.884 7.691 0.193 RESID 87 (L): N 122.300 122.300 121.152 1.148 RESID 87 (L): HA 4.332 4.332 4.077 0.255 RESID 87 (L): C 176.845 176.845 176.414 0.431 RESID 87 (L): CA 54.992 54.992 55.668 -0.676 RESID 87 (L): CB 41.924 41.924 40.147 1.777 RESID 87 (L): H 7.806 7.806 7.960 -0.154 RESID 88 (V): N 120.869 120.869 117.413 3.456 RESID 88 (V): HA 4.387 4.387 4.200 0.187 RESID 88 (V): C 174.367 174.367 175.101 -0.734 RESID 88 (V): CA 59.756 59.756 61.156 -1.400 RESID 88 (V): CB 32.378 32.378 31.062 1.316 RESID 88 (V): H 7.849 7.849 7.833 0.016 RESID 89 (P): HA 4.412 4.412 4.850 -0.438 RESID 89 (P): C 176.898 176.898 176.519 0.379 RESID 89 (P): CA 62.929 62.929 62.173 0.756 RESID 89 (P): CB 31.926 31.926 33.341 -1.415 RESID 90 (R): N 121.893 121.893 118.008 3.885 RESID 90 (R): HA 4.291 4.291 4.698 -0.407 RESID 90 (R): C 177.081 177.081 178.210 -1.129 RESID 90 (R): CA 56.325 56.325 56.387 -0.062 RESID 90 (R): CB 30.554 30.554 31.216 -0.662 RESID 90 (R): H 8.528 8.528 8.331 0.197 RESID 91 (G): N 109.932 109.932 108.317 1.615 RESID 91 (G): C 174.324 174.324 175.509 -1.185 RESID 91 (G): CA 45.293 45.293 46.445 -1.152 RESID 91 (G): H 8.551 8.551 8.760 -0.209 RESID 92 (S): N 115.612 115.612 118.621 -3.009 RESID 92 (S): HA 4.407 4.407 4.247 0.160 RESID 92 (S): C 174.463 174.463 174.840 -0.377 RESID 92 (S): CA 58.310 58.310 59.732 -1.422 RESID 92 (S): CB 63.616 63.616 63.829 -0.213 RESID 92 (S): H 8.183 8.183 8.096 0.087 RESID 93 (Y): N 122.140 122.140 121.045 1.095 RESID 93 (Y): HA 4.506 4.506 4.575 -0.069 RESID 93 (Y): C 175.659 175.659 174.028 1.631 RESID 93 (Y): CA 58.105 58.105 57.826 0.279 RESID 93 (Y): CB 38.291 38.291 38.089 0.202 RESID 93 (Y): H 8.206 8.206 7.931 0.275 RESID 94 (L): N 123.025 123.025 126.087 -3.062 RESID 94 (L): HA 4.199 4.199 4.562 -0.363 RESID 94 (L): C 177.037 177.037 175.349 1.688 RESID 94 (L): CA 54.945 54.945 55.000 -0.055 RESID 94 (L): CB 42.166 42.166 43.569 -1.403 RESID 94 (L): H 8.007 8.007 8.132 -0.125 RESID 95 (E): N 120.848 120.848 124.303 -3.455 RESID 95 (E): HA 4.116 4.116 4.543 -0.427 RESID 95 (E): C 176.268 176.268 175.505 0.763 RESID 95 (E): CA 56.713 56.713 55.022 1.691 RESID 95 (E): CB 30.046 30.046 31.955 -1.909 RESID 95 (E): H 8.141 8.141 8.310 -0.169 RESID 96 (H): N 119.288 119.288 122.853 -3.565 RESID 96 (H): HA 4.570 4.570 4.629 -0.059 RESID 96 (H): C 174.100 174.100 174.844 -0.744 RESID 96 (H): CA 55.839 55.839 55.818 0.021 RESID 96 (H): CB 30.404 30.404 28.849 1.555 RESID 96 (H): H 8.144 8.144 8.829 -0.685 RESID 97 (H): N 125.622 125.622 124.566 1.056 RESID 97 (H): C 179.480 179.480 175.016 4.464 RESID 97 (H): CA 57.447 57.447 56.010 1.437 RESID 97 (H): CB 30.754 30.754 29.040 1.714 RESID 97 (H): H 8.017 8.017 7.921 0.096 N HA C CA CB H RESID 3 (E): 2.465 -0.252 0.271 3.353 -1.075 1.243 RESID 4 (E): -3.712 0.099 0.572 0.306 -0.087 -0.009 RESID 5 (R): 1.763 -0.007 -1.166 0.127 0.137 -0.393 RESID 6 (K): 0.913 -0.099 0.171 0.579 0.114 0.306 RESID 7 (K): -1.732 -0.038 0.555 0.582 0.417 -0.029 RESID 8 (L): -1.010 -0.008 -0.136 -0.042 -0.265 -0.630 RESID 9 (L): 0.711 0.044 0.235 0.126 -0.382 0.483 RESID 10 (E): -0.703 0.065 0.925 0.002 0.177 0.310 RESID 11 (K): -1.098 0.098 0.548 -0.438 0.106 0.046 RESID 12 (L): -0.118 -0.070 -0.731 -0.377 0.395 0.903 RESID 13 (E): 0.306 -0.159 -1.358 0.864 0.588 0.357 RESID 14 (K): -2.094 0.054 0.246 0.307 0.106 -0.102 RESID 15 (I): -0.522 0.063 -0.335 -0.510 0.362 -0.056 RESID 16 (L): -0.607 -0.087 0.834 -0.361 -0.170 0.381 RESID 17 (D): 0.053 -0.063 -0.414 0.020 -0.797 0.409 RESID 18 (E): 0.087 0.084 0.277 -0.026 -0.306 0.040 RESID 19 (V): 0.471 -0.026 -0.084 -1.214 -0.049 0.237 RESID 20 (T): 2.860 -0.218 0.375 0.639 -0.431 0.144 RESID 21 (D): -0.801 -0.046 -0.390 -0.451 -0.411 0.090 RESID 22 (G): -1.657 ----- 0.734 -0.197 ----- 0.007 RESID 23 (A): 3.401 0.390 -0.449 -1.660 -0.665 -0.625 RESID 24 (P): ----- 0.037 0.565 -0.269 2.201 ----- RESID 25 (D): -0.016 0.175 0.781 1.009 1.744 0.245 RESID 26 (E): -4.404 -0.066 -1.077 1.476 -0.880 1.023 RESID 27 (A): -1.557 0.224 0.077 -0.751 1.334 -0.639 RESID 28 (R): -0.047 -0.327 -0.081 0.804 -0.781 0.183 RESID 29 (E): -0.153 -0.259 -0.091 0.739 1.033 0.516 RESID 30 (R): -0.257 0.022 0.599 0.172 0.595 -0.080 RESID 31 (I): 1.066 -0.112 -1.081 -1.357 -0.515 0.913 RESID 32 (E): 0.645 0.013 0.295 -0.107 0.108 0.370 RESID 33 (K): 0.095 0.008 -1.056 0.223 -0.398 0.300 RESID 34 (L): -0.472 -0.212 -0.067 0.391 -0.174 0.149 RESID 35 (A): -1.336 0.033 0.205 -0.499 0.049 0.228 RESID 36 (K): 0.205 -0.044 -0.080 -0.491 -0.119 0.111 RESID 37 (D): 1.174 0.001 0.613 -0.005 -0.525 0.509 RESID 38 (V): -0.905 -0.073 -0.542 -0.816 0.197 0.597 RESID 39 (K): -0.512 -0.130 -0.308 -0.221 0.221 0.400 RESID 40 (D): -0.794 0.046 0.192 -0.887 0.227 0.093 RESID 41 (E): 1.868 0.093 -0.938 -1.236 0.276 0.355 RESID 42 (L): -0.045 -0.255 -1.278 -0.805 0.362 0.145 RESID 43 (E): -0.628 -0.003 0.204 0.015 -0.043 0.115 RESID 44 (E): 0.342 -0.073 0.612 0.363 0.535 0.478 RESID 45 (G): -0.411 ----- 1.711 0.430 ----- 0.522 RESID 46 (D): 3.766 0.026 1.083 1.010 -1.304 -0.015 RESID 47 (A): 3.443 -0.422 0.698 3.257 0.224 -0.006 RESID 48 (K): -3.065 -0.028 -0.079 -0.279 -0.081 0.618 RESID 49 (N): 0.269 -0.176 0.239 0.294 0.769 -0.626 RESID 50 (M): 0.763 0.075 0.207 -0.583 0.654 0.299 RESID 51 (I): 0.464 -0.004 -0.413 0.035 0.009 0.365 RESID 52 (E): 1.024 -0.094 -0.783 0.342 -0.323 0.659 RESID 53 (K): 0.344 -0.056 0.841 0.385 0.148 -0.376 RESID 54 (F): -1.717 -0.331 -0.466 0.747 -0.042 -0.152 RESID 55 (R): 1.855 -0.017 0.521 0.284 2.283 0.997 RESID 56 (D): 0.812 -0.087 0.916 0.337 -0.789 0.717 RESID 57 (E): 0.465 0.079 0.601 -0.317 0.107 0.198 RESID 58 (M): 1.779 0.169 -0.100 -0.731 -0.283 0.457 RESID 59 (E): 0.437 -0.111 -0.096 0.206 -0.347 0.625 RESID 60 (Q): -2.020 -0.119 -0.523 -0.580 -0.641 0.106 RESID 61 (M): 2.112 -0.189 0.132 0.466 -0.101 -0.001 RESID 62 (Y): -3.691 -0.225 -0.795 -0.734 -0.208 0.106 RESID 63 (K): -1.025 0.037 0.447 0.513 0.013 0.310 RESID 64 (D): -1.774 0.054 0.594 -0.240 -0.418 -0.172 RESID 65 (A): 0.132 -0.091 5.848 0.842 -1.413 0.026 RESID 66 (P): ----- -0.035 ----- 1.657 0.242 ----- RESID 67 (N): ----- -0.485 ----- 3.982 -1.238 ----- RESID 68 (A): ----- 0.122 0.918 -0.167 0.538 ----- RESID 69 (V): 0.763 -0.239 0.013 0.217 -0.489 -0.162 RESID 70 (M): -0.033 0.383 0.252 -2.011 -0.273 0.072 RESID 71 (E): -0.712 0.218 0.219 0.319 0.445 0.087 RESID 72 (Q): 0.176 0.084 -0.290 -0.020 -0.557 0.068 RESID 73 (L): 0.856 0.001 0.101 0.618 -0.160 0.601 RESID 74 (L): -0.165 0.106 0.242 -0.718 -0.108 0.497 RESID 75 (E): 0.112 0.228 1.185 -0.471 -0.511 -0.275 RESID 76 (E): -0.054 0.047 0.697 -0.320 -0.095 0.178 RESID 77 (I): 2.103 0.036 -0.872 -0.336 -0.715 1.083 RESID 78 (E): 0.783 0.037 0.678 -0.413 -0.599 0.095 RESID 79 (K): -0.325 -0.030 0.528 1.047 0.544 -0.375 RESID 80 (L): -0.352 0.010 0.187 0.169 -0.012 0.281 RESID 81 (L): 0.401 0.050 1.128 -0.067 0.060 0.474 RESID 82 (K): 0.851 0.303 0.543 -0.424 -0.101 -0.087 RESID 83 (K): 3.102 0.142 1.011 -0.217 -0.610 0.167 RESID 84 (A): 0.603 -0.335 0.464 2.035 -1.339 0.638 RESID 85 (G): -0.095 ----- 0.673 0.106 ----- -0.406 RESID 86 (S): -2.493 0.070 -0.025 0.553 -0.024 0.193 RESID 87 (L): 1.148 0.255 0.431 -0.676 1.777 -0.154 RESID 88 (V): 3.456 0.187 -0.734 -1.400 1.316 0.016 RESID 89 (P): ----- -0.438 0.379 0.756 -1.415 ----- RESID 90 (R): 3.885 -0.407 -1.129 -0.062 -0.662 0.197 RESID 91 (G): 1.615 ----- -1.185 -1.152 ----- -0.209 RESID 92 (S): -3.009 0.160 -0.377 -1.422 -0.213 0.087 RESID 93 (Y): 1.095 -0.069 1.631 0.279 0.202 0.275 RESID 94 (L): -3.062 -0.363 1.688 -0.055 -1.403 -0.125 RESID 95 (E): -3.455 -0.427 0.763 1.691 -1.909 -0.169 RESID 96 (H): -3.565 -0.059 -0.744 0.021 1.555 -0.685 RESID 97 (H): 1.056 ----- 4.464 1.437 1.714 0.096 DATA CS_STAT_INFO N RMS: 1.720 ppm Count: 90 Average Difference: -0.021 +/- 1.730 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 99 Average Difference: 0.015 +/- 0.187 ppm DATA CS_STAT_INFO C RMS: 1.026 ppm Count: 94 Average Difference: -0.240 +/- 1.003 ppm DATA CS_STAT_INFO CA RMS: 0.955 ppm Count: 96 Average Difference: -0.107 +/- 0.954 ppm DATA CS_STAT_INFO CB RMS: 0.767 ppm Count: 92 Average Difference: 0.026 +/- 0.770 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 90 Average Difference: -0.180 +/- 0.388 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.316 4.316 3.982 0.334 RESID 2 (Q): C 177.028 177.028 175.958 1.070 RESID 2 (Q): CA 56.800 56.800 56.860 -0.060 RESID 2 (Q): CB 28.884 28.884 29.073 -0.189 RESID 3 (E): N 123.654 123.654 120.036 3.618 RESID 3 (E): HA 4.077 4.077 4.100 -0.023 RESID 3 (E): C 177.945 177.945 178.198 -0.253 RESID 3 (E): CA 59.110 59.110 58.396 0.714 RESID 3 (E): CB 29.343 29.343 29.610 -0.267 RESID 3 (E): H 8.995 8.995 8.670 0.325 RESID 4 (E): N 119.237 119.237 119.666 -0.429 RESID 4 (E): HA 4.069 4.069 4.067 0.002 RESID 4 (E): C 178.815 178.815 178.851 -0.036 RESID 4 (E): CA 59.152 59.152 59.851 -0.699 RESID 4 (E): CB 29.218 29.218 28.613 0.605 RESID 4 (E): H 8.837 8.837 8.825 0.012 RESID 5 (R): N 120.052 120.052 118.738 1.314 RESID 5 (R): HA 3.951 3.951 4.064 -0.113 RESID 5 (R): C 177.324 177.324 178.649 -1.325 RESID 5 (R): CA 59.241 59.241 59.068 0.173 RESID 5 (R): CB 29.981 29.981 29.879 0.102 RESID 5 (R): H 7.884 7.884 8.303 -0.419 RESID 6 (K): N 119.327 119.327 118.989 0.338 RESID 6 (K): HA 3.980 3.980 4.046 -0.066 RESID 6 (K): C 178.939 178.939 178.761 0.178 RESID 6 (K): CA 59.332 59.332 59.481 -0.149 RESID 6 (K): CB 32.154 32.154 32.023 0.131 RESID 6 (K): H 7.998 7.998 8.066 -0.068 RESID 7 (K): N 117.908 117.908 119.014 -1.106 RESID 7 (K): HA 4.096 4.096 4.186 -0.090 RESID 7 (K): C 179.332 179.332 178.664 0.668 RESID 7 (K): CA 58.767 58.767 57.365 1.402 RESID 7 (K): CB 32.297 32.297 31.753 0.544 RESID 7 (K): H 7.917 7.917 8.123 -0.206 RESID 8 (L): N 120.724 120.724 121.348 -0.624 RESID 8 (L): HA 4.049 4.049 4.096 -0.047 RESID 8 (L): C 178.490 178.490 178.381 0.109 RESID 8 (L): CA 57.689 57.689 58.010 -0.320 RESID 8 (L): CB 41.605 41.605 41.852 -0.247 RESID 8 (L): H 7.686 7.686 7.869 -0.183 RESID 9 (L): N 118.886 118.886 115.558 3.328 RESID 9 (L): HA 3.938 3.938 4.161 -0.223 RESID 9 (L): C 178.981 178.981 178.577 0.404 RESID 9 (L): CA 57.958 57.958 57.723 0.235 RESID 9 (L): CB 40.842 40.842 40.835 0.007 RESID 9 (L): H 8.158 8.158 7.447 0.711 RESID 10 (E): N 119.000 119.000 121.397 -2.397 RESID 10 (E): HA 4.052 4.052 4.078 -0.026 RESID 10 (E): C 179.601 179.601 178.528 1.073 RESID 10 (E): CA 59.278 59.278 59.322 -0.044 RESID 10 (E): CB 29.286 29.286 29.152 0.133 RESID 10 (E): H 8.069 8.069 8.213 -0.144 RESID 11 (K): N 119.446 119.446 118.775 0.671 RESID 11 (K): HA 4.083 4.083 4.011 0.072 RESID 11 (K): C 178.971 178.971 179.076 -0.105 RESID 11 (K): CA 58.772 58.772 58.900 -0.128 RESID 11 (K): CB 31.996 31.996 31.881 0.115 RESID 11 (K): H 7.676 7.676 7.532 0.144 RESID 12 (L): N 120.017 120.017 119.475 0.542 RESID 12 (L): HA 3.884 3.884 3.948 -0.064 RESID 12 (L): C 177.977 177.977 179.204 -1.227 RESID 12 (L): CA 57.725 57.725 57.714 0.011 RESID 12 (L): CB 41.577 41.577 40.780 0.797 RESID 12 (L): H 8.378 8.378 7.495 0.883 RESID 13 (E): N 117.914 117.914 119.130 -1.216 RESID 13 (E): HA 3.696 3.696 3.808 -0.112 RESID 13 (E): C 177.934 177.934 179.236 -1.302 RESID 13 (E): CA 60.116 60.116 59.975 0.141 RESID 13 (E): CB 29.398 29.398 29.281 0.117 RESID 13 (E): H 8.458 8.458 8.296 0.162 RESID 14 (K): N 117.629 117.629 118.607 -0.978 RESID 14 (K): HA 4.135 4.135 4.070 0.065 RESID 14 (K): C 179.227 179.227 179.398 -0.171 RESID 14 (K): CA 58.866 58.866 59.265 -0.399 RESID 14 (K): CB 32.127 32.127 32.458 -0.331 RESID 14 (K): H 7.365 7.365 7.554 -0.189 RESID 15 (I): N 119.583 119.583 120.968 -1.385 RESID 15 (I): HA 3.777 3.777 3.625 0.152 RESID 15 (I): C 178.009 178.009 177.858 0.151 RESID 15 (I): CA 64.889 64.889 65.323 -0.434 RESID 15 (I): CB 38.200 38.200 37.792 0.408 RESID 15 (I): H 7.726 7.726 8.156 -0.430 RESID 16 (L): N 118.601 118.601 120.149 -1.548 RESID 16 (L): HA 3.853 3.853 3.753 0.100 RESID 16 (L): C 179.729 179.729 178.965 0.764 RESID 16 (L): CA 57.842 57.842 58.409 -0.567 RESID 16 (L): CB 40.637 40.637 41.205 -0.568 RESID 16 (L): H 8.372 8.372 7.859 0.513 RESID 17 (D): N 120.008 120.008 117.824 2.184 RESID 17 (D): HA 4.336 4.336 4.440 -0.104 RESID 17 (D): C 178.148 178.148 179.303 -1.155 RESID 17 (D): CA 57.289 57.289 56.913 0.376 RESID 17 (D): CB 40.268 40.268 40.032 0.236 RESID 17 (D): H 8.192 8.192 8.025 0.167 RESID 18 (E): N 119.362 119.362 119.680 -0.318 RESID 18 (E): HA 4.151 4.151 4.188 -0.037 RESID 18 (E): C 179.653 179.653 178.994 0.659 RESID 18 (E): CA 59.255 59.255 58.625 0.630 RESID 18 (E): CB 29.200 29.200 29.671 -0.470 RESID 18 (E): H 7.860 7.860 7.808 0.052 RESID 19 (V): N 118.483 118.483 118.603 -0.120 RESID 19 (V): HA 3.826 3.826 3.808 0.018 RESID 19 (V): C 177.496 177.496 177.583 -0.087 RESID 19 (V): CA 64.897 64.897 65.956 -1.059 RESID 19 (V): CB 31.809 31.809 31.962 -0.153 RESID 19 (V): H 8.416 8.416 8.256 0.160 RESID 20 (T): N 112.904 112.904 110.340 2.564 RESID 20 (T): HA 3.856 3.856 4.139 -0.283 RESID 20 (T): C 175.894 175.894 175.949 -0.055 RESID 20 (T): CA 65.696 65.696 65.034 0.662 RESID 20 (T): CB 68.587 68.587 69.147 -0.561 RESID 20 (T): H 7.985 7.985 7.878 0.107 RESID 21 (D): N 120.510 120.510 120.920 -0.410 RESID 21 (D): HA 4.443 4.443 4.586 -0.143 RESID 21 (D): C 177.358 177.358 177.403 -0.045 RESID 21 (D): CA 56.368 56.368 56.013 0.355 RESID 21 (D): CB 40.873 40.873 40.886 -0.013 RESID 21 (D): H 7.935 7.935 7.651 0.284 RESID 22 (G): N 106.730 106.730 107.311 -0.581 RESID 22 (G): C 174.004 174.004 173.278 0.726 RESID 22 (G): CA 44.827 44.827 44.498 0.329 RESID 22 (G): H 7.939 7.939 7.850 0.089 RESID 23 (A): N 124.286 124.286 123.410 0.876 RESID 23 (A): HA 4.508 4.508 4.832 -0.324 RESID 23 (A): C 174.921 174.921 175.369 -0.448 RESID 23 (A): CA 50.351 50.351 49.481 0.870 RESID 23 (A): CB 17.504 17.504 19.287 -1.783 RESID 23 (A): H 7.531 7.531 7.192 0.339 RESID 24 (P): HA 4.563 4.563 4.479 0.084 RESID 24 (P): C 177.571 177.571 177.509 0.062 RESID 24 (P): CA 62.490 62.490 62.468 0.022 RESID 24 (P): CB 32.098 32.098 32.867 -0.769 RESID 25 (D): N 122.828 122.828 121.145 1.683 RESID 25 (D): HA 4.255 4.255 4.199 0.056 RESID 25 (D): C 178.298 178.298 177.829 0.469 RESID 25 (D): CA 58.063 58.063 57.597 0.466 RESID 25 (D): CB 40.517 40.517 40.179 0.337 RESID 25 (D): H 8.779 8.779 8.799 -0.020 RESID 26 (E): N 117.055 117.055 118.404 -1.349 RESID 26 (E): HA 4.135 4.135 4.116 0.019 RESID 26 (E): C 177.454 177.454 178.346 -0.892 RESID 26 (E): CA 59.224 59.224 58.071 1.153 RESID 26 (E): CB 28.554 28.554 29.284 -0.730 RESID 26 (E): H 9.324 9.324 8.500 0.824 RESID 27 (A): N 120.789 120.789 122.466 -1.677 RESID 27 (A): HA 4.411 4.411 4.258 0.153 RESID 27 (A): C 178.065 178.065 179.116 -1.051 RESID 27 (A): CA 52.879 52.879 53.587 -0.708 RESID 27 (A): CB 19.896 19.896 18.267 1.629 RESID 27 (A): H 7.474 7.474 7.737 -0.263 RESID 28 (R): N 118.872 118.872 119.748 -0.876 RESID 28 (R): HA 3.675 3.675 3.907 -0.232 RESID 28 (R): C 177.550 177.550 177.797 -0.247 RESID 28 (R): CA 60.602 60.602 60.267 0.335 RESID 28 (R): CB 29.544 29.544 30.259 -0.714 RESID 28 (R): H 7.803 7.803 7.935 -0.132 RESID 29 (E): N 117.512 117.512 117.405 0.107 RESID 29 (E): HA 4.042 4.042 4.037 0.005 RESID 29 (E): C 179.122 179.122 178.707 0.415 RESID 29 (E): CA 59.607 59.607 58.842 0.765 RESID 29 (E): CB 29.241 29.241 28.677 0.564 RESID 29 (E): H 8.490 8.490 8.480 0.010 RESID 30 (R): N 119.240 119.240 120.593 -1.353 RESID 30 (R): HA 4.134 4.134 4.120 0.014 RESID 30 (R): C 179.248 179.248 178.593 0.655 RESID 30 (R): CA 58.829 58.829 58.298 0.531 RESID 30 (R): CB 29.865 29.865 29.647 0.218 RESID 30 (R): H 7.789 7.789 7.875 -0.086 RESID 31 (I): N 120.920 120.920 120.087 0.833 RESID 31 (I): HA 3.738 3.738 3.824 -0.086 RESID 31 (I): C 177.089 177.089 178.231 -1.142 RESID 31 (I): CA 63.818 63.818 65.535 -1.717 RESID 31 (I): CB 37.085 37.085 37.893 -0.808 RESID 31 (I): H 8.256 8.256 7.747 0.509 RESID 32 (E): N 120.281 120.281 119.146 1.135 RESID 32 (E): HA 3.936 3.936 3.911 0.025 RESID 32 (E): C 179.429 179.429 178.924 0.505 RESID 32 (E): CA 59.559 59.559 59.572 -0.013 RESID 32 (E): CB 29.403 29.403 29.232 0.171 RESID 32 (E): H 8.697 8.697 8.515 0.182 RESID 33 (K): N 119.737 119.737 120.533 -0.796 RESID 33 (K): HA 4.058 4.058 4.086 -0.028 RESID 33 (K): C 178.159 178.159 178.635 -0.476 RESID 33 (K): CA 59.411 59.411 59.545 -0.134 RESID 33 (K): CB 32.050 32.050 32.529 -0.479 RESID 33 (K): H 7.764 7.764 7.779 -0.015 RESID 34 (L): N 120.133 120.133 120.343 -0.210 RESID 34 (L): HA 4.232 4.232 4.544 -0.312 RESID 34 (L): C 178.629 178.629 178.696 -0.067 RESID 34 (L): CA 57.507 57.507 57.174 0.333 RESID 34 (L): CB 41.797 41.797 41.820 -0.023 RESID 34 (L): H 7.790 7.790 7.653 0.137 RESID 35 (A): N 119.492 119.492 121.805 -2.313 RESID 35 (A): HA 3.768 3.768 3.794 -0.026 RESID 35 (A): C 179.297 179.297 179.188 0.109 RESID 35 (A): CA 55.023 55.023 55.184 -0.161 RESID 35 (A): CB 18.191 18.191 18.003 0.188 RESID 35 (A): H 8.634 8.634 8.526 0.108 RESID 36 (K): N 118.470 118.470 119.139 -0.669 RESID 36 (K): HA 3.931 3.931 3.908 0.023 RESID 36 (K): C 178.223 178.223 178.531 -0.308 RESID 36 (K): CA 59.195 59.195 59.688 -0.493 RESID 36 (K): CB 32.055 32.055 32.283 -0.228 RESID 36 (K): H 7.704 7.704 7.742 -0.038 RESID 37 (D): N 120.075 120.075 119.339 0.736 RESID 37 (D): HA 4.403 4.403 4.369 0.034 RESID 37 (D): C 179.334 179.334 178.893 0.441 RESID 37 (D): CA 57.181 57.181 57.214 -0.033 RESID 37 (D): CB 39.977 39.977 40.330 -0.353 RESID 37 (D): H 8.203 8.203 7.906 0.297 RESID 38 (V): N 118.202 118.202 119.479 -1.277 RESID 38 (V): HA 3.623 3.623 3.596 0.027 RESID 38 (V): C 177.017 177.017 177.963 -0.946 RESID 38 (V): CA 65.668 65.668 66.175 -0.507 RESID 38 (V): CB 31.237 31.237 30.977 0.260 RESID 38 (V): H 8.215 8.215 7.926 0.289 RESID 39 (K): N 119.236 119.236 119.498 -0.262 RESID 39 (K): HA 3.810 3.810 3.957 -0.147 RESID 39 (K): C 178.575 178.575 179.202 -0.627 RESID 39 (K): CA 59.713 59.713 59.697 0.016 RESID 39 (K): CB 32.091 32.091 32.008 0.083 RESID 39 (K): H 7.780 7.780 7.482 0.298 RESID 40 (D): N 118.227 118.227 119.427 -1.200 RESID 40 (D): HA 4.452 4.452 4.438 0.014 RESID 40 (D): C 178.137 178.137 178.303 -0.166 RESID 40 (D): CA 56.423 56.423 57.410 -0.987 RESID 40 (D): CB 40.410 40.410 40.756 -0.346 RESID 40 (D): H 8.273 8.273 7.701 0.572 RESID 41 (E): N 119.896 119.896 118.968 0.928 RESID 41 (E): HA 4.231 4.231 4.294 -0.063 RESID 41 (E): C 177.849 177.849 178.464 -0.615 RESID 41 (E): CA 57.385 57.385 57.643 -0.258 RESID 41 (E): CB 29.731 29.731 29.415 0.316 RESID 41 (E): H 7.875 7.875 7.778 0.097 RESID 42 (L): N 119.906 119.906 118.410 1.496 RESID 42 (L): HA 4.124 4.124 4.096 0.028 RESID 42 (L): C 178.276 178.276 178.499 -0.223 RESID 42 (L): CA 56.713 56.713 56.917 -0.204 RESID 42 (L): CB 42.148 42.148 41.790 0.358 RESID 42 (L): H 7.952 7.952 7.965 -0.013 RESID 43 (E): N 117.735 117.735 117.044 0.691 RESID 43 (E): HA 4.135 4.135 4.234 -0.099 RESID 43 (E): C 177.582 177.582 176.949 0.633 RESID 43 (E): CA 58.804 58.804 58.127 0.677 RESID 43 (E): CB 29.571 29.571 30.752 -1.181 RESID 43 (E): H 8.020 8.020 7.693 0.327 RESID 44 (E): N 116.308 116.308 119.519 -3.211 RESID 44 (E): HA 4.416 4.416 4.509 -0.093 RESID 44 (E): C 177.133 177.133 175.572 1.561 RESID 44 (E): CA 56.448 56.448 55.861 0.588 RESID 44 (E): CB 31.114 31.114 31.353 -0.239 RESID 44 (E): H 8.128 8.128 7.834 0.294 RESID 45 (G): N 109.450 109.450 113.492 -4.042 RESID 45 (G): C 173.685 173.685 173.967 -0.282 RESID 45 (G): CA 45.374 45.374 44.827 0.548 RESID 45 (G): H 8.156 8.156 8.537 -0.381 RESID 46 (D): N 120.995 120.995 121.920 -0.925 RESID 46 (D): HA 4.688 4.688 4.497 0.192 RESID 46 (D): C 176.375 176.375 177.625 -1.250 RESID 46 (D): CA 53.625 53.625 56.935 -3.310 RESID 46 (D): CB 41.207 41.207 41.648 -0.441 RESID 46 (D): H 8.467 8.467 8.594 -0.127 RESID 47 (A): N 124.626 124.626 120.594 4.032 RESID 47 (A): HA 4.123 4.123 3.749 0.374 RESID 47 (A): C 178.084 178.084 178.905 -0.821 RESID 47 (A): CA 53.941 53.941 54.483 -0.542 RESID 47 (A): CB 18.984 18.984 17.111 1.873 RESID 47 (A): H 8.483 8.483 8.247 0.236 RESID 48 (K): N 118.214 118.214 121.127 -2.913 RESID 48 (K): HA 3.801 3.801 4.085 -0.284 RESID 48 (K): C 177.582 177.582 178.402 -0.820 RESID 48 (K): CA 60.112 60.112 58.437 1.675 RESID 48 (K): CB 32.160 32.160 32.278 -0.118 RESID 48 (K): H 8.349 8.349 8.088 0.261 RESID 49 (N): N 116.387 116.387 118.375 -1.988 RESID 49 (N): HA 4.508 4.508 4.670 -0.162 RESID 49 (N): C 177.753 177.753 177.410 0.343 RESID 49 (N): CA 55.981 55.981 55.944 0.037 RESID 49 (N): CB 38.365 38.365 38.122 0.243 RESID 49 (N): H 8.184 8.184 7.815 0.369 RESID 50 (M): N 118.627 118.627 117.414 1.213 RESID 50 (M): HA 4.335 4.335 4.214 0.121 RESID 50 (M): C 178.683 178.683 178.723 -0.040 RESID 50 (M): CA 57.203 57.203 58.097 -0.894 RESID 50 (M): CB 32.289 32.289 31.698 0.591 RESID 50 (M): H 8.189 8.189 8.090 0.099 RESID 51 (I): N 120.778 120.778 119.765 1.013 RESID 51 (I): HA 3.693 3.693 3.675 0.018 RESID 51 (I): C 177.667 177.667 178.046 -0.379 RESID 51 (I): CA 65.364 65.364 65.345 0.019 RESID 51 (I): CB 37.284 37.284 37.484 -0.200 RESID 51 (I): H 8.475 8.475 7.606 0.869 RESID 52 (E): N 120.715 120.715 119.295 1.420 RESID 52 (E): HA 3.839 3.839 4.083 -0.244 RESID 52 (E): C 178.201 178.201 179.051 -0.850 RESID 52 (E): CA 60.127 60.127 59.346 0.781 RESID 52 (E): CB 29.246 29.246 29.193 0.053 RESID 52 (E): H 8.372 8.372 7.896 0.476 RESID 53 (K): N 118.426 118.426 119.661 -1.235 RESID 53 (K): HA 4.130 4.130 4.142 -0.012 RESID 53 (K): C 179.163 179.163 178.957 0.206 RESID 53 (K): CA 59.087 59.087 58.221 0.866 RESID 53 (K): CB 32.150 32.150 32.024 0.126 RESID 53 (K): H 7.766 7.766 8.015 -0.249 RESID 54 (F): N 120.522 120.522 120.930 -0.408 RESID 54 (F): HA 4.102 4.102 4.259 -0.157 RESID 54 (F): C 176.920 176.920 177.325 -0.405 RESID 54 (F): CA 61.537 61.537 60.892 0.645 RESID 54 (F): CB 39.412 39.412 39.440 -0.028 RESID 54 (F): H 7.990 7.990 8.397 -0.407 RESID 55 (R): N 120.870 120.870 120.875 -0.005 RESID 55 (R): HA 3.826 3.826 3.936 -0.110 RESID 55 (R): C 178.383 178.383 178.132 0.251 RESID 55 (R): CA 59.960 59.960 59.511 0.449 RESID 55 (R): CB 32.115 32.115 29.636 2.479 RESID 55 (R): H 8.774 8.774 7.884 0.890 RESID 56 (D): N 119.776 119.776 119.175 0.601 RESID 56 (D): HA 4.327 4.327 4.575 -0.248 RESID 56 (D): C 179.398 179.398 178.840 0.558 RESID 56 (D): CA 57.556 57.556 57.953 -0.397 RESID 56 (D): CB 39.817 39.817 40.522 -0.705 RESID 56 (D): H 8.491 8.491 7.973 0.518 RESID 57 (E): N 120.418 120.418 119.510 0.908 RESID 57 (E): HA 4.053 4.053 4.166 -0.113 RESID 57 (E): C 179.708 179.708 178.409 1.299 RESID 57 (E): CA 58.894 58.894 58.781 0.113 RESID 57 (E): CB 29.376 29.376 29.402 -0.026 RESID 57 (E): H 7.894 7.894 7.725 0.169 RESID 58 (M): N 119.674 119.674 119.796 -0.122 RESID 58 (M): HA 4.090 4.090 3.935 0.155 RESID 58 (M): C 178.137 178.137 178.123 0.014 RESID 58 (M): CA 58.568 58.568 57.711 0.857 RESID 58 (M): CB 31.846 31.846 32.044 -0.198 RESID 58 (M): H 8.352 8.352 7.761 0.591 RESID 59 (E): N 119.770 119.770 118.490 1.280 RESID 59 (E): HA 3.950 3.950 4.019 -0.069 RESID 59 (E): C 178.939 178.939 179.269 -0.330 RESID 59 (E): CA 59.744 59.744 59.424 0.320 RESID 59 (E): CB 29.177 29.177 29.214 -0.037 RESID 59 (E): H 8.717 8.717 8.114 0.603 RESID 60 (Q): N 117.895 117.895 118.887 -0.992 RESID 60 (Q): HA 3.971 3.971 4.030 -0.059 RESID 60 (Q): C 178.052 178.052 178.698 -0.646 RESID 60 (Q): CA 58.254 58.254 58.969 -0.715 RESID 60 (Q): CB 28.118 28.118 28.957 -0.839 RESID 60 (Q): H 7.613 7.613 7.575 0.038 RESID 61 (M): N 118.464 118.464 117.322 1.142 RESID 61 (M): HA 4.080 4.080 4.148 -0.068 RESID 61 (M): C 178.545 178.545 178.395 0.150 RESID 61 (M): CA 58.972 58.972 58.748 0.224 RESID 61 (M): CB 32.309 32.309 32.909 -0.600 RESID 61 (M): H 7.943 7.943 7.773 0.170 RESID 62 (Y): N 119.118 119.118 119.671 -0.553 RESID 62 (Y): HA 4.160 4.160 4.280 -0.120 RESID 62 (Y): C 176.118 176.118 177.627 -1.509 RESID 62 (Y): CA 60.251 60.251 60.530 -0.279 RESID 62 (Y): CB 38.389 38.389 38.912 -0.523 RESID 62 (Y): H 8.313 8.313 8.064 0.249 RESID 63 (K): N 117.899 117.899 119.529 -1.630 RESID 63 (K): HA 3.796 3.796 3.789 0.007 RESID 63 (K): C 178.470 178.470 177.463 1.007 RESID 63 (K): CA 58.802 58.802 58.508 0.294 RESID 63 (K): CB 32.018 32.018 32.347 -0.329 RESID 63 (K): H 7.806 7.806 7.753 0.053 RESID 64 (D): N 116.931 116.931 117.530 -0.599 RESID 64 (D): HA 4.485 4.485 4.581 -0.096 RESID 64 (D): C 176.460 176.460 175.270 1.190 RESID 64 (D): CA 55.640 55.640 55.270 0.370 RESID 64 (D): CB 41.196 41.196 41.324 -0.128 RESID 64 (D): H 7.771 7.771 7.794 -0.023 RESID 65 (A): N 121.417 121.417 121.106 0.311 RESID 65 (A): HA 4.592 4.592 4.587 0.005 RESID 65 (A): C 180.460 180.460 174.702 5.758 RESID 65 (A): CA 50.223 50.223 50.234 -0.011 RESID 65 (A): CB 18.275 18.275 19.633 -1.358 RESID 65 (A): H 7.536 7.536 7.005 0.531 RESID 66 (P): HA 3.972 3.972 4.547 -0.575 RESID 66 (P): CA 64.059 64.059 62.261 1.798 RESID 66 (P): CB 31.377 31.377 31.559 -0.182 RESID 67 (N): HA 4.450 4.450 4.686 -0.236 RESID 67 (N): CA 56.342 56.342 53.869 2.473 RESID 67 (N): CB 40.583 40.583 38.892 1.691 RESID 68 (A): HA 4.287 4.287 4.468 -0.181 RESID 68 (A): C 180.039 180.039 178.405 1.634 RESID 68 (A): CA 54.958 54.958 52.566 2.392 RESID 68 (A): CB 18.837 18.837 18.801 0.036 RESID 69 (V): N 119.699 119.699 122.430 -2.731 RESID 69 (V): HA 3.809 3.809 3.873 -0.064 RESID 69 (V): C 178.578 178.578 176.842 1.736 RESID 69 (V): CA 65.910 65.910 64.995 0.915 RESID 69 (V): CB 31.321 31.321 31.677 -0.356 RESID 69 (V): H 7.968 7.968 8.403 -0.435 RESID 70 (M): N 119.158 119.158 118.675 0.483 RESID 70 (M): HA 4.411 4.411 4.020 0.391 RESID 70 (M): C 177.858 177.858 177.621 0.237 RESID 70 (M): CA 56.540 56.540 58.720 -2.180 RESID 70 (M): CB 31.927 31.927 32.236 -0.309 RESID 70 (M): H 8.195 8.195 8.410 -0.215 RESID 71 (E): N 119.109 119.109 119.354 -0.245 RESID 71 (E): HA 3.522 3.522 3.287 0.235 RESID 71 (E): C 178.949 178.949 178.320 0.629 RESID 71 (E): CA 59.801 59.801 59.546 0.255 RESID 71 (E): CB 29.687 29.687 29.347 0.340 RESID 71 (E): H 8.122 8.122 7.734 0.388 RESID 72 (Q): N 118.471 118.471 117.863 0.608 RESID 72 (Q): HA 4.122 4.122 4.004 0.118 RESID 72 (Q): C 178.597 178.597 178.836 -0.239 RESID 72 (Q): CA 58.515 58.515 58.558 -0.043 RESID 72 (Q): CB 28.111 28.111 28.500 -0.389 RESID 72 (Q): H 7.662 7.662 7.783 -0.121 RESID 73 (L): N 120.880 120.880 118.952 1.928 RESID 73 (L): HA 4.044 4.044 4.102 -0.058 RESID 73 (L): C 178.992 178.992 178.698 0.294 RESID 73 (L): CA 58.047 58.047 57.171 0.876 RESID 73 (L): CB 41.377 41.377 41.616 -0.239 RESID 73 (L): H 8.170 8.170 7.926 0.244 RESID 74 (L): N 119.628 119.628 120.853 -1.225 RESID 74 (L): HA 3.952 3.952 3.863 0.089 RESID 74 (L): C 179.088 179.088 178.774 0.314 RESID 74 (L): CA 57.774 57.774 57.923 -0.149 RESID 74 (L): CB 41.067 41.067 41.689 -0.622 RESID 74 (L): H 8.396 8.396 7.179 1.217 RESID 75 (E): N 119.588 119.588 117.723 1.865 RESID 75 (E): HA 4.045 4.045 3.976 0.069 RESID 75 (E): C 179.772 179.772 178.870 0.902 RESID 75 (E): CA 59.261 59.261 59.422 -0.161 RESID 75 (E): CB 28.867 28.867 28.896 -0.029 RESID 75 (E): H 7.622 7.622 7.815 -0.193 RESID 76 (E): N 118.750 118.750 120.285 -1.535 RESID 76 (E): HA 4.089 4.089 4.115 -0.026 RESID 76 (E): C 180.103 180.103 178.885 1.218 RESID 76 (E): CA 59.109 59.109 58.924 0.185 RESID 76 (E): CB 29.365 29.365 29.096 0.269 RESID 76 (E): H 8.127 8.127 7.648 0.479 RESID 77 (I): N 121.044 121.044 119.700 1.344 RESID 77 (I): HA 3.824 3.824 3.692 0.132 RESID 77 (I): C 177.219 177.219 177.749 -0.530 RESID 77 (I): CA 64.546 64.546 65.124 -0.578 RESID 77 (I): CB 37.147 37.147 37.768 -0.621 RESID 77 (I): H 8.715 8.715 7.577 1.138 RESID 78 (E): N 121.847 121.847 120.484 1.363 RESID 78 (E): HA 4.042 4.042 3.938 0.104 RESID 78 (E): C 179.644 179.644 178.867 0.777 RESID 78 (E): CA 59.486 59.486 59.899 -0.413 RESID 78 (E): CB 28.986 28.986 29.325 -0.339 RESID 78 (E): H 8.161 8.161 7.764 0.397 RESID 79 (K): N 118.842 118.842 118.698 0.144 RESID 79 (K): HA 3.962 3.962 4.109 -0.147 RESID 79 (K): C 179.729 179.729 179.380 0.349 RESID 79 (K): CA 59.741 59.741 59.069 0.672 RESID 79 (K): CB 32.430 32.430 32.329 0.101 RESID 79 (K): H 7.756 7.756 7.542 0.214 RESID 80 (L): N 120.440 120.440 120.404 0.036 RESID 80 (L): HA 4.053 4.053 4.170 -0.117 RESID 80 (L): C 178.939 178.939 178.952 -0.013 RESID 80 (L): CA 57.955 57.955 57.186 0.769 RESID 80 (L): CB 41.676 41.676 41.022 0.654 RESID 80 (L): H 7.805 7.805 7.685 0.120 RESID 81 (L): N 119.519 119.519 119.974 -0.455 RESID 81 (L): HA 3.955 3.955 3.898 0.057 RESID 81 (L): C 179.366 179.366 179.031 0.335 RESID 81 (L): CA 57.776 57.776 58.397 -0.621 RESID 81 (L): CB 41.617 41.617 41.108 0.509 RESID 81 (L): H 8.423 8.423 8.238 0.185 RESID 82 (K): N 119.070 119.070 119.371 -0.301 RESID 82 (K): HA 4.131 4.131 4.119 0.012 RESID 82 (K): C 179.237 179.237 178.314 0.923 RESID 82 (K): CA 58.872 58.872 58.510 0.362 RESID 82 (K): CB 32.212 32.212 32.175 0.037 RESID 82 (K): H 7.804 7.804 7.555 0.249 RESID 83 (K): N 119.647 119.647 118.620 1.027 RESID 83 (K): HA 4.241 4.241 4.131 0.110 RESID 83 (K): C 178.234 178.234 178.395 -0.161 RESID 83 (K): CA 57.328 57.328 58.597 -1.269 RESID 83 (K): CB 32.189 32.189 33.011 -0.822 RESID 83 (K): H 7.737 7.737 7.804 -0.067 RESID 84 (A): N 122.121 122.121 122.487 -0.366 RESID 84 (A): HA 4.070 4.070 4.380 -0.310 RESID 84 (A): C 179.003 179.003 177.142 1.861 RESID 84 (A): CA 53.922 53.922 51.080 2.842 RESID 84 (A): CB 18.175 18.175 17.363 0.812 RESID 84 (A): H 8.259 8.259 7.675 0.584 RESID 85 (G): N 105.518 105.518 108.141 -2.623 RESID 85 (G): C 174.759 174.759 172.609 2.150 RESID 85 (G): CA 45.737 45.737 44.826 0.911 RESID 85 (G): H 8.191 8.191 7.996 0.195 RESID 86 (S): N 114.680 114.680 113.062 1.618 RESID 86 (S): HA 4.512 4.512 4.724 -0.212 RESID 86 (S): C 174.452 174.452 174.674 -0.222 RESID 86 (S): CA 58.641 58.641 57.330 1.311 RESID 86 (S): CB 63.751 63.751 65.474 -1.723 RESID 86 (S): H 7.884 7.884 8.086 -0.202 RESID 87 (L): N 122.300 122.300 123.667 -1.367 RESID 87 (L): HA 4.332 4.332 4.473 -0.141 RESID 87 (L): C 176.845 176.845 177.189 -0.344 RESID 87 (L): CA 54.992 54.992 55.604 -0.612 RESID 87 (L): CB 41.924 41.924 41.707 0.217 RESID 87 (L): H 7.806 7.806 8.536 -0.730 RESID 88 (V): N 120.869 120.869 119.069 1.800 RESID 88 (V): HA 4.387 4.387 3.902 0.485 RESID 88 (V): C 174.367 174.367 174.612 -0.245 RESID 88 (V): CA 59.756 59.756 62.277 -2.521 RESID 88 (V): CB 32.378 32.378 30.551 1.827 RESID 88 (V): H 7.849 7.849 7.962 -0.113 RESID 89 (P): HA 4.412 4.412 4.657 -0.245 RESID 89 (P): C 176.898 176.898 176.582 0.316 RESID 89 (P): CA 62.929 62.929 62.025 0.904 RESID 89 (P): CB 31.926 31.926 33.018 -1.092 RESID 90 (R): N 121.893 121.893 119.684 2.209 RESID 90 (R): HA 4.291 4.291 4.341 -0.050 RESID 90 (R): C 177.081 177.081 176.277 0.804 RESID 90 (R): CA 56.325 56.325 56.057 0.268 RESID 90 (R): CB 30.554 30.554 28.590 1.964 RESID 90 (R): H 8.528 8.528 8.546 -0.018 RESID 91 (G): N 109.932 109.932 110.685 -0.753 RESID 91 (G): C 174.324 174.324 173.851 0.473 RESID 91 (G): CA 45.293 45.293 45.226 0.067 RESID 91 (G): H 8.551 8.551 7.941 0.610 RESID 92 (S): N 115.612 115.612 114.522 1.090 RESID 92 (S): HA 4.407 4.407 4.051 0.356 RESID 92 (S): C 174.463 174.463 173.303 1.160 RESID 92 (S): CA 58.310 58.310 58.459 -0.149 RESID 92 (S): CB 63.616 63.616 62.998 0.618 RESID 92 (S): H 8.183 8.183 8.521 -0.338 RESID 93 (Y): N 122.140 122.140 119.798 2.342 RESID 93 (Y): HA 4.506 4.506 4.492 0.014 RESID 93 (Y): C 175.659 175.659 175.275 0.384 RESID 93 (Y): CA 58.105 58.105 57.142 0.963 RESID 93 (Y): CB 38.291 38.291 37.604 0.687 RESID 93 (Y): H 8.206 8.206 7.758 0.448 RESID 94 (L): N 123.025 123.025 123.098 -0.073 RESID 94 (L): HA 4.199 4.199 4.175 0.024 RESID 94 (L): C 177.037 177.037 176.936 0.101 RESID 94 (L): CA 54.945 54.945 54.937 0.008 RESID 94 (L): CB 42.166 42.166 42.429 -0.263 RESID 94 (L): H 8.007 8.007 8.135 -0.128 RESID 95 (E): N 120.848 120.848 119.599 1.249 RESID 95 (E): HA 4.116 4.116 4.026 0.090 RESID 95 (E): C 176.268 176.268 175.871 0.397 RESID 95 (E): CA 56.713 56.713 56.433 0.280 RESID 95 (E): CB 30.046 30.046 29.769 0.277 RESID 95 (E): H 8.141 8.141 7.976 0.165 RESID 96 (H): N 119.288 119.288 122.537 -3.249 RESID 96 (H): HA 4.570 4.570 4.824 -0.254 RESID 96 (H): C 174.100 174.100 175.525 -1.425 RESID 96 (H): CA 55.839 55.839 55.658 0.181 RESID 96 (H): CB 30.404 30.404 30.961 -0.557 RESID 96 (H): H 8.144 8.144 8.164 -0.020 RESID 97 (H): N 125.622 125.622 121.087 4.535 RESID 97 (H): C 179.480 179.480 174.982 4.498 RESID 97 (H): CA 57.447 57.447 55.721 1.726 RESID 97 (H): CB 30.754 30.754 29.977 0.777 RESID 97 (H): H 8.017 8.017 8.475 -0.458 N HA C CA CB H RESID 3 (E): 3.618 -0.023 -0.253 0.714 -0.267 0.325 RESID 4 (E): -0.429 0.002 -0.036 -0.699 0.605 0.012 RESID 5 (R): 1.314 -0.113 -1.325 0.173 0.102 -0.419 RESID 6 (K): 0.338 -0.066 0.178 -0.149 0.131 -0.068 RESID 7 (K): -1.106 -0.090 0.668 1.402 0.544 -0.206 RESID 8 (L): -0.624 -0.047 0.109 -0.320 -0.247 -0.183 RESID 9 (L): 3.328 -0.223 0.404 0.235 0.007 0.711 RESID 10 (E): -2.397 -0.026 1.073 -0.044 0.133 -0.144 RESID 11 (K): 0.671 0.072 -0.105 -0.128 0.115 0.144 RESID 12 (L): 0.542 -0.064 -1.227 0.011 0.797 0.883 RESID 13 (E): -1.216 -0.112 -1.302 0.141 0.117 0.162 RESID 14 (K): -0.978 0.065 -0.171 -0.399 -0.331 -0.189 RESID 15 (I): -1.385 0.152 0.151 -0.434 0.408 -0.430 RESID 16 (L): -1.548 0.100 0.764 -0.567 -0.568 0.513 RESID 17 (D): 2.184 -0.104 -1.155 0.376 0.236 0.167 RESID 18 (E): -0.318 -0.037 0.659 0.630 -0.470 0.052 RESID 19 (V): -0.120 0.018 -0.087 -1.059 -0.153 0.160 RESID 20 (T): 2.564 -0.283 -0.055 0.662 -0.561 0.107 RESID 21 (D): -0.410 -0.143 -0.045 0.355 -0.013 0.284 RESID 22 (G): -0.581 ----- 0.726 0.329 ----- 0.089 RESID 23 (A): 0.876 -0.324 -0.448 0.870 -1.783 0.339 RESID 24 (P): ----- 0.084 0.062 0.022 -0.769 ----- RESID 25 (D): 1.683 0.056 0.469 0.466 0.337 -0.020 RESID 26 (E): -1.349 0.019 -0.892 1.153 -0.730 0.824 RESID 27 (A): -1.677 0.153 -1.051 -0.708 1.629 -0.263 RESID 28 (R): -0.876 -0.232 -0.247 0.335 -0.714 -0.132 RESID 29 (E): 0.107 0.005 0.415 0.765 0.564 0.010 RESID 30 (R): -1.353 0.014 0.655 0.531 0.218 -0.086 RESID 31 (I): 0.833 -0.086 -1.142 -1.717 -0.808 0.509 RESID 32 (E): 1.135 0.025 0.505 -0.013 0.171 0.182 RESID 33 (K): -0.796 -0.028 -0.476 -0.134 -0.479 -0.015 RESID 34 (L): -0.210 -0.312 -0.067 0.333 -0.023 0.137 RESID 35 (A): -2.313 -0.026 0.109 -0.161 0.188 0.108 RESID 36 (K): -0.669 0.023 -0.308 -0.493 -0.228 -0.038 RESID 37 (D): 0.736 0.034 0.441 -0.033 -0.353 0.297 RESID 38 (V): -1.277 0.027 -0.946 -0.507 0.260 0.289 RESID 39 (K): -0.262 -0.147 -0.627 0.016 0.083 0.298 RESID 40 (D): -1.200 0.014 -0.166 -0.987 -0.346 0.572 RESID 41 (E): 0.928 -0.063 -0.615 -0.258 0.316 0.097 RESID 42 (L): 1.496 0.028 -0.223 -0.204 0.358 -0.013 RESID 43 (E): 0.691 -0.099 0.633 0.677 -1.181 0.327 RESID 44 (E): -3.211 -0.093 1.561 0.588 -0.239 0.294 RESID 45 (G): -4.042 ----- -0.282 0.548 ----- -0.381 RESID 46 (D): -0.925 0.192 -1.250 -3.310 -0.441 -0.127 RESID 47 (A): 4.032 0.374 -0.821 -0.542 1.873 0.236 RESID 48 (K): -2.913 -0.284 -0.820 1.675 -0.118 0.261 RESID 49 (N): -1.988 -0.162 0.343 0.037 0.243 0.369 RESID 50 (M): 1.213 0.121 -0.040 -0.894 0.591 0.099 RESID 51 (I): 1.013 0.018 -0.379 0.019 -0.200 0.869 RESID 52 (E): 1.420 -0.244 -0.850 0.781 0.053 0.476 RESID 53 (K): -1.235 -0.012 0.206 0.866 0.126 -0.249 RESID 54 (F): -0.408 -0.157 -0.405 0.645 -0.028 -0.407 RESID 55 (R): -0.005 -0.110 0.251 0.449 2.479 0.890 RESID 56 (D): 0.601 -0.248 0.558 -0.397 -0.705 0.518 RESID 57 (E): 0.908 -0.113 1.299 0.113 -0.026 0.169 RESID 58 (M): -0.122 0.155 0.014 0.857 -0.198 0.591 RESID 59 (E): 1.280 -0.069 -0.330 0.320 -0.037 0.603 RESID 60 (Q): -0.992 -0.059 -0.646 -0.715 -0.839 0.038 RESID 61 (M): 1.142 -0.068 0.150 0.224 -0.600 0.170 RESID 62 (Y): -0.553 -0.120 -1.509 -0.279 -0.523 0.249 RESID 63 (K): -1.630 0.007 1.007 0.294 -0.329 0.053 RESID 64 (D): -0.599 -0.096 1.190 0.370 -0.128 -0.023 RESID 65 (A): 0.311 0.005 5.758 -0.011 -1.358 0.531 RESID 66 (P): ----- -0.575 ----- 1.798 -0.182 ----- RESID 67 (N): ----- -0.236 ----- 2.473 1.691 ----- RESID 68 (A): ----- -0.181 1.634 2.392 0.036 ----- RESID 69 (V): -2.731 -0.064 1.736 0.915 -0.356 -0.435 RESID 70 (M): 0.483 0.391 0.237 -2.180 -0.309 -0.215 RESID 71 (E): -0.245 0.235 0.629 0.255 0.340 0.388 RESID 72 (Q): 0.608 0.118 -0.239 -0.043 -0.389 -0.121 RESID 73 (L): 1.928 -0.058 0.294 0.876 -0.239 0.244 RESID 74 (L): -1.225 0.089 0.314 -0.149 -0.622 1.217 RESID 75 (E): 1.865 0.069 0.902 -0.161 -0.029 -0.193 RESID 76 (E): -1.535 -0.026 1.218 0.185 0.269 0.479 RESID 77 (I): 1.344 0.132 -0.530 -0.578 -0.621 1.138 RESID 78 (E): 1.363 0.104 0.777 -0.413 -0.339 0.397 RESID 79 (K): 0.144 -0.147 0.349 0.672 0.101 0.214 RESID 80 (L): 0.036 -0.117 -0.013 0.769 0.654 0.120 RESID 81 (L): -0.455 0.057 0.335 -0.621 0.509 0.185 RESID 82 (K): -0.301 0.012 0.923 0.362 0.037 0.249 RESID 83 (K): 1.027 0.110 -0.161 -1.269 -0.822 -0.067 RESID 84 (A): -0.366 -0.310 1.861 2.842 0.812 0.584 RESID 85 (G): -2.623 ----- 2.150 0.911 ----- 0.195 RESID 86 (S): 1.618 -0.212 -0.222 1.311 -1.723 -0.202 RESID 87 (L): -1.367 -0.141 -0.344 -0.612 0.217 -0.730 RESID 88 (V): 1.800 0.485 -0.245 -2.521 1.827 -0.113 RESID 89 (P): ----- -0.245 0.316 0.904 -1.092 ----- RESID 90 (R): 2.209 -0.050 0.804 0.268 1.964 -0.018 RESID 91 (G): -0.753 ----- 0.473 0.067 ----- 0.610 RESID 92 (S): 1.090 0.356 1.160 -0.149 0.618 -0.338 RESID 93 (Y): 2.342 0.014 0.384 0.963 0.687 0.448 RESID 94 (L): -0.073 0.024 0.101 0.008 -0.263 -0.128 RESID 95 (E): 1.249 0.090 0.397 0.280 0.277 0.165 RESID 96 (H): -3.249 -0.254 -1.425 0.181 -0.557 -0.020 RESID 97 (H): 4.535 ----- 4.498 1.726 0.777 -0.458 DATA CS_STAT_INFO N RMS: 1.613 ppm Count: 90 Average Difference: -0.022 +/- 1.622 ppm DATA CS_STAT_INFO HA RMS: 0.176 ppm Count: 99 Average Difference: 0.027 +/- 0.175 ppm DATA CS_STAT_INFO C RMS: 1.077 ppm Count: 94 Average Difference: -0.207 +/- 1.063 ppm DATA CS_STAT_INFO CA RMS: 0.924 ppm Count: 96 Average Difference: -0.148 +/- 0.917 ppm DATA CS_STAT_INFO CB RMS: 0.719 ppm Count: 92 Average Difference: 0.000 +/- 0.723 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 90 Average Difference: -0.158 +/- 0.362 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.316 4.316 4.258 0.058 RESID 2 (Q): C 177.028 177.028 176.922 0.106 RESID 2 (Q): CA 56.800 56.800 56.463 0.337 RESID 2 (Q): CB 28.884 28.884 29.206 -0.322 RESID 3 (E): N 123.654 123.654 121.380 2.274 RESID 3 (E): HA 4.077 4.077 4.224 -0.147 RESID 3 (E): C 177.945 177.945 175.629 2.316 RESID 3 (E): CA 59.110 59.110 55.953 3.157 RESID 3 (E): CB 29.343 29.343 28.298 1.045 RESID 3 (E): H 8.995 8.995 8.309 0.686 RESID 4 (E): N 119.237 119.237 118.072 1.165 RESID 4 (E): HA 4.069 4.069 3.845 0.224 RESID 4 (E): C 178.815 178.815 177.050 1.765 RESID 4 (E): CA 59.152 59.152 58.236 0.916 RESID 4 (E): CB 29.218 29.218 28.189 1.028 RESID 4 (E): H 8.837 8.837 8.351 0.486 RESID 5 (R): N 120.052 120.052 117.419 2.633 RESID 5 (R): HA 3.951 3.951 4.022 -0.071 RESID 5 (R): C 177.324 177.324 178.304 -0.980 RESID 5 (R): CA 59.241 59.241 58.887 0.354 RESID 5 (R): CB 29.981 29.981 30.117 -0.136 RESID 5 (R): H 7.884 7.884 8.326 -0.442 RESID 6 (K): N 119.327 119.327 120.070 -0.743 RESID 6 (K): HA 3.980 3.980 4.070 -0.090 RESID 6 (K): C 178.939 178.939 178.158 0.781 RESID 6 (K): CA 59.332 59.332 58.714 0.618 RESID 6 (K): CB 32.154 32.154 31.675 0.479 RESID 6 (K): H 7.998 7.998 8.156 -0.158 RESID 7 (K): N 117.908 117.908 119.498 -1.590 RESID 7 (K): HA 4.096 4.096 4.084 0.012 RESID 7 (K): C 179.332 179.332 179.145 0.187 RESID 7 (K): CA 58.767 58.767 58.531 0.236 RESID 7 (K): CB 32.297 32.297 31.567 0.730 RESID 7 (K): H 7.917 7.917 7.863 0.054 RESID 8 (L): N 120.724 120.724 120.677 0.047 RESID 8 (L): HA 4.049 4.049 3.989 0.060 RESID 8 (L): C 178.490 178.490 178.214 0.276 RESID 8 (L): CA 57.689 57.689 58.298 -0.609 RESID 8 (L): CB 41.605 41.605 41.996 -0.391 RESID 8 (L): H 7.686 7.686 7.998 -0.312 RESID 9 (L): N 118.886 118.886 116.000 2.886 RESID 9 (L): HA 3.938 3.938 3.980 -0.042 RESID 9 (L): C 178.981 178.981 179.213 -0.232 RESID 9 (L): CA 57.958 57.958 57.190 0.768 RESID 9 (L): CB 40.842 40.842 41.276 -0.434 RESID 9 (L): H 8.158 8.158 7.143 1.015 RESID 10 (E): N 119.000 119.000 118.444 0.556 RESID 10 (E): HA 4.052 4.052 3.971 0.081 RESID 10 (E): C 179.601 179.601 178.577 1.024 RESID 10 (E): CA 59.278 59.278 59.318 -0.040 RESID 10 (E): CB 29.286 29.286 29.189 0.097 RESID 10 (E): H 8.069 8.069 7.833 0.236 RESID 11 (K): N 119.446 119.446 116.481 2.965 RESID 11 (K): HA 4.083 4.083 4.194 -0.111 RESID 11 (K): C 178.971 178.971 178.650 0.321 RESID 11 (K): CA 58.772 58.772 58.445 0.327 RESID 11 (K): CB 31.996 31.996 32.299 -0.303 RESID 11 (K): H 7.676 7.676 7.534 0.142 RESID 12 (L): N 120.017 120.017 122.127 -2.110 RESID 12 (L): HA 3.884 3.884 3.941 -0.057 RESID 12 (L): C 177.977 177.977 178.559 -0.582 RESID 12 (L): CA 57.725 57.725 57.848 -0.123 RESID 12 (L): CB 41.577 41.577 41.860 -0.283 RESID 12 (L): H 8.378 8.378 7.361 1.017 RESID 13 (E): N 117.914 117.914 118.682 -0.768 RESID 13 (E): HA 3.696 3.696 3.826 -0.130 RESID 13 (E): C 177.934 177.934 178.781 -0.847 RESID 13 (E): CA 60.116 60.116 60.020 0.096 RESID 13 (E): CB 29.398 29.398 28.779 0.619 RESID 13 (E): H 8.458 8.458 8.000 0.458 RESID 14 (K): N 117.629 117.629 118.906 -1.277 RESID 14 (K): HA 4.135 4.135 4.055 0.080 RESID 14 (K): C 179.227 179.227 179.077 0.150 RESID 14 (K): CA 58.866 58.866 59.082 -0.216 RESID 14 (K): CB 32.127 32.127 31.774 0.353 RESID 14 (K): H 7.365 7.365 7.556 -0.191 RESID 15 (I): N 119.583 119.583 120.557 -0.974 RESID 15 (I): HA 3.777 3.777 3.704 0.073 RESID 15 (I): C 178.009 178.009 178.150 -0.141 RESID 15 (I): CA 64.889 64.889 65.046 -0.157 RESID 15 (I): CB 38.200 38.200 37.786 0.414 RESID 15 (I): H 7.726 7.726 7.479 0.247 RESID 16 (L): N 118.601 118.601 119.417 -0.816 RESID 16 (L): HA 3.853 3.853 3.909 -0.056 RESID 16 (L): C 179.729 179.729 179.076 0.653 RESID 16 (L): CA 57.842 57.842 58.400 -0.558 RESID 16 (L): CB 40.637 40.637 40.819 -0.182 RESID 16 (L): H 8.372 8.372 7.553 0.819 RESID 17 (D): N 120.008 120.008 119.138 0.870 RESID 17 (D): HA 4.336 4.336 4.469 -0.133 RESID 17 (D): C 178.148 178.148 179.122 -0.974 RESID 17 (D): CA 57.289 57.289 57.266 0.024 RESID 17 (D): CB 40.268 40.268 40.508 -0.240 RESID 17 (D): H 8.192 8.192 8.065 0.127 RESID 18 (E): N 119.362 119.362 119.756 -0.394 RESID 18 (E): HA 4.151 4.151 4.174 -0.023 RESID 18 (E): C 179.653 179.653 179.029 0.624 RESID 18 (E): CA 59.255 59.255 58.829 0.426 RESID 18 (E): CB 29.200 29.200 29.643 -0.443 RESID 18 (E): H 7.860 7.860 7.887 -0.027 RESID 19 (V): N 118.483 118.483 119.220 -0.737 RESID 19 (V): HA 3.826 3.826 3.835 -0.009 RESID 19 (V): C 177.496 177.496 177.390 0.106 RESID 19 (V): CA 64.897 64.897 66.553 -1.656 RESID 19 (V): CB 31.809 31.809 31.814 -0.005 RESID 19 (V): H 8.416 8.416 8.046 0.370 RESID 20 (T): N 112.904 112.904 111.971 0.933 RESID 20 (T): HA 3.856 3.856 4.079 -0.223 RESID 20 (T): C 175.894 175.894 176.866 -0.972 RESID 20 (T): CA 65.696 65.696 65.797 -0.101 RESID 20 (T): CB 68.587 68.587 68.690 -0.103 RESID 20 (T): H 7.985 7.985 7.688 0.297 RESID 21 (D): N 120.510 120.510 122.327 -1.817 RESID 21 (D): HA 4.443 4.443 4.557 -0.114 RESID 21 (D): C 177.358 177.358 177.814 -0.456 RESID 21 (D): CA 56.368 56.368 56.346 0.022 RESID 21 (D): CB 40.873 40.873 40.836 0.037 RESID 21 (D): H 7.935 7.935 7.818 0.117 RESID 22 (G): N 106.730 106.730 106.762 -0.032 RESID 22 (G): C 174.004 174.004 173.935 0.069 RESID 22 (G): CA 44.827 44.827 44.407 0.419 RESID 22 (G): H 7.939 7.939 7.793 0.146 RESID 23 (A): N 124.286 124.286 123.351 0.935 RESID 23 (A): HA 4.508 4.508 4.545 -0.037 RESID 23 (A): C 174.921 174.921 176.819 -1.898 RESID 23 (A): CA 50.351 50.351 49.926 0.425 RESID 23 (A): CB 17.504 17.504 19.044 -1.540 RESID 23 (A): H 7.531 7.531 7.083 0.448 RESID 24 (P): HA 4.563 4.563 4.311 0.252 RESID 24 (P): C 177.571 177.571 176.201 1.370 RESID 24 (P): CA 62.490 62.490 64.612 -2.123 RESID 24 (P): CB 32.098 32.098 32.315 -0.217 RESID 25 (D): N 122.828 122.828 115.980 6.848 RESID 25 (D): HA 4.255 4.255 4.617 -0.362 RESID 25 (D): C 178.298 178.298 177.434 0.864 RESID 25 (D): CA 58.063 58.063 54.604 3.459 RESID 25 (D): CB 40.517 40.517 40.376 0.141 RESID 25 (D): H 8.779 8.779 7.845 0.934 RESID 26 (E): N 117.055 117.055 121.096 -4.041 RESID 26 (E): HA 4.135 4.135 4.308 -0.173 RESID 26 (E): C 177.454 177.454 178.111 -0.657 RESID 26 (E): CA 59.224 59.224 57.795 1.429 RESID 26 (E): CB 28.554 28.554 29.466 -0.912 RESID 26 (E): H 9.324 9.324 8.669 0.655 RESID 27 (A): N 120.789 120.789 123.678 -2.889 RESID 27 (A): HA 4.411 4.411 4.152 0.259 RESID 27 (A): C 178.065 178.065 178.757 -0.692 RESID 27 (A): CA 52.879 52.879 54.059 -1.180 RESID 27 (A): CB 19.896 19.896 17.902 1.994 RESID 27 (A): H 7.474 7.474 8.394 -0.920 RESID 28 (R): N 118.872 118.872 118.636 0.236 RESID 28 (R): HA 3.675 3.675 3.960 -0.285 RESID 28 (R): C 177.550 177.550 178.046 -0.496 RESID 28 (R): CA 60.602 60.602 59.724 0.878 RESID 28 (R): CB 29.544 29.544 30.064 -0.520 RESID 28 (R): H 7.803 7.803 7.695 0.108 RESID 29 (E): N 117.512 117.512 118.004 -0.492 RESID 29 (E): HA 4.042 4.042 4.244 -0.202 RESID 29 (E): C 179.122 179.122 179.094 0.028 RESID 29 (E): CA 59.607 59.607 58.853 0.753 RESID 29 (E): CB 29.241 29.241 28.990 0.251 RESID 29 (E): H 8.490 8.490 7.714 0.776 RESID 30 (R): N 119.240 119.240 120.173 -0.933 RESID 30 (R): HA 4.134 4.134 4.050 0.084 RESID 30 (R): C 179.248 179.248 178.782 0.466 RESID 30 (R): CA 58.829 58.829 59.334 -0.505 RESID 30 (R): CB 29.865 29.865 30.022 -0.157 RESID 30 (R): H 7.789 7.789 7.490 0.299 RESID 31 (I): N 120.920 120.920 120.026 0.894 RESID 31 (I): HA 3.738 3.738 3.815 -0.077 RESID 31 (I): C 177.089 177.089 177.997 -0.908 RESID 31 (I): CA 63.818 63.818 65.566 -1.748 RESID 31 (I): CB 37.085 37.085 38.081 -0.996 RESID 31 (I): H 8.256 8.256 8.144 0.112 RESID 32 (E): N 120.281 120.281 119.033 1.248 RESID 32 (E): HA 3.936 3.936 3.974 -0.038 RESID 32 (E): C 179.429 179.429 178.901 0.528 RESID 32 (E): CA 59.559 59.559 59.308 0.251 RESID 32 (E): CB 29.403 29.403 29.197 0.206 RESID 32 (E): H 8.697 8.697 8.454 0.243 RESID 33 (K): N 119.737 119.737 120.625 -0.888 RESID 33 (K): HA 4.058 4.058 4.120 -0.062 RESID 33 (K): C 178.159 178.159 178.775 -0.616 RESID 33 (K): CA 59.411 59.411 59.283 0.128 RESID 33 (K): CB 32.050 32.050 32.665 -0.615 RESID 33 (K): H 7.764 7.764 7.714 0.050 RESID 34 (L): N 120.133 120.133 120.807 -0.674 RESID 34 (L): HA 4.232 4.232 4.462 -0.230 RESID 34 (L): C 178.629 178.629 178.805 -0.176 RESID 34 (L): CA 57.507 57.507 57.458 0.049 RESID 34 (L): CB 41.797 41.797 41.925 -0.128 RESID 34 (L): H 7.790 7.790 7.819 -0.029 RESID 35 (A): N 119.492 119.492 120.754 -1.262 RESID 35 (A): HA 3.768 3.768 3.777 -0.009 RESID 35 (A): C 179.297 179.297 179.373 -0.076 RESID 35 (A): CA 55.023 55.023 55.382 -0.359 RESID 35 (A): CB 18.191 18.191 17.866 0.325 RESID 35 (A): H 8.634 8.634 8.615 0.019 RESID 36 (K): N 118.470 118.470 118.679 -0.209 RESID 36 (K): HA 3.931 3.931 4.003 -0.072 RESID 36 (K): C 178.223 178.223 178.318 -0.095 RESID 36 (K): CA 59.195 59.195 59.028 0.167 RESID 36 (K): CB 32.055 32.055 31.886 0.169 RESID 36 (K): H 7.704 7.704 7.592 0.112 RESID 37 (D): N 120.075 120.075 119.572 0.503 RESID 37 (D): HA 4.403 4.403 4.626 -0.223 RESID 37 (D): C 179.334 179.334 178.962 0.372 RESID 37 (D): CA 57.181 57.181 57.333 -0.152 RESID 37 (D): CB 39.977 39.977 40.526 -0.549 RESID 37 (D): H 8.203 8.203 7.771 0.432 RESID 38 (V): N 118.202 118.202 119.869 -1.667 RESID 38 (V): HA 3.623 3.623 3.631 -0.008 RESID 38 (V): C 177.017 177.017 177.788 -0.771 RESID 38 (V): CA 65.668 65.668 66.012 -0.344 RESID 38 (V): CB 31.237 31.237 30.965 0.272 RESID 38 (V): H 8.215 8.215 8.336 -0.121 RESID 39 (K): N 119.236 119.236 119.521 -0.285 RESID 39 (K): HA 3.810 3.810 3.954 -0.144 RESID 39 (K): C 178.575 178.575 178.968 -0.393 RESID 39 (K): CA 59.713 59.713 59.742 -0.029 RESID 39 (K): CB 32.091 32.091 32.067 0.024 RESID 39 (K): H 7.780 7.780 7.840 -0.060 RESID 40 (D): N 118.227 118.227 120.158 -1.931 RESID 40 (D): HA 4.452 4.452 4.384 0.068 RESID 40 (D): C 178.137 178.137 178.210 -0.073 RESID 40 (D): CA 56.423 56.423 57.226 -0.803 RESID 40 (D): CB 40.410 40.410 40.282 0.128 RESID 40 (D): H 8.273 8.273 8.190 0.083 RESID 41 (E): N 119.896 119.896 118.819 1.077 RESID 41 (E): HA 4.231 4.231 4.202 0.029 RESID 41 (E): C 177.849 177.849 178.574 -0.725 RESID 41 (E): CA 57.385 57.385 58.006 -0.621 RESID 41 (E): CB 29.731 29.731 29.425 0.306 RESID 41 (E): H 7.875 7.875 7.743 0.132 RESID 42 (L): N 119.906 119.906 117.936 1.970 RESID 42 (L): HA 4.124 4.124 4.073 0.051 RESID 42 (L): C 178.276 178.276 177.671 0.605 RESID 42 (L): CA 56.713 56.713 56.769 -0.056 RESID 42 (L): CB 42.148 42.148 41.927 0.221 RESID 42 (L): H 7.952 7.952 7.903 0.049 RESID 43 (E): N 117.735 117.735 118.312 -0.577 RESID 43 (E): HA 4.135 4.135 4.290 -0.155 RESID 43 (E): C 177.582 177.582 177.658 -0.076 RESID 43 (E): CA 58.804 58.804 57.545 1.259 RESID 43 (E): CB 29.571 29.571 30.486 -0.915 RESID 43 (E): H 8.020 8.020 7.694 0.326 RESID 44 (E): N 116.308 116.308 118.391 -2.083 RESID 44 (E): HA 4.416 4.416 4.292 0.124 RESID 44 (E): C 177.133 177.133 177.386 -0.253 RESID 44 (E): CA 56.448 56.448 56.999 -0.551 RESID 44 (E): CB 31.114 31.114 30.237 0.877 RESID 44 (E): H 8.128 8.128 8.101 0.027 RESID 45 (G): N 109.450 109.450 108.287 1.163 RESID 45 (G): C 173.685 173.685 173.844 -0.159 RESID 45 (G): CA 45.374 45.374 44.013 1.361 RESID 45 (G): H 8.156 8.156 7.481 0.675 RESID 46 (D): N 120.995 120.995 120.239 0.756 RESID 46 (D): HA 4.688 4.688 4.488 0.200 RESID 46 (D): C 176.375 176.375 177.465 -1.090 RESID 46 (D): CA 53.625 53.625 56.435 -2.810 RESID 46 (D): CB 41.207 41.207 41.388 -0.181 RESID 46 (D): H 8.467 8.467 8.689 -0.222 RESID 47 (A): N 124.626 124.626 119.922 4.704 RESID 47 (A): HA 4.123 4.123 3.800 0.323 RESID 47 (A): C 178.084 178.084 178.037 0.047 RESID 47 (A): CA 53.941 53.941 54.080 -0.139 RESID 47 (A): CB 18.984 18.984 17.007 1.977 RESID 47 (A): H 8.483 8.483 8.436 0.047 RESID 48 (K): N 118.214 118.214 119.383 -1.169 RESID 48 (K): HA 3.801 3.801 3.980 -0.179 RESID 48 (K): C 177.582 177.582 178.006 -0.424 RESID 48 (K): CA 60.112 60.112 59.123 0.989 RESID 48 (K): CB 32.160 32.160 31.901 0.259 RESID 48 (K): H 8.349 8.349 8.032 0.317 RESID 49 (N): N 116.387 116.387 116.194 0.193 RESID 49 (N): HA 4.508 4.508 4.785 -0.277 RESID 49 (N): C 177.753 177.753 177.669 0.084 RESID 49 (N): CA 55.981 55.981 55.923 0.058 RESID 49 (N): CB 38.365 38.365 38.143 0.222 RESID 49 (N): H 8.184 8.184 8.578 -0.394 RESID 50 (M): N 118.627 118.627 119.054 -0.427 RESID 50 (M): HA 4.335 4.335 4.254 0.081 RESID 50 (M): C 178.683 178.683 178.938 -0.255 RESID 50 (M): CA 57.203 57.203 58.089 -0.886 RESID 50 (M): CB 32.289 32.289 31.974 0.315 RESID 50 (M): H 8.189 8.189 7.484 0.705 RESID 51 (I): N 120.778 120.778 119.843 0.935 RESID 51 (I): HA 3.693 3.693 3.731 -0.038 RESID 51 (I): C 177.667 177.667 178.011 -0.344 RESID 51 (I): CA 65.364 65.364 65.375 -0.011 RESID 51 (I): CB 37.284 37.284 37.336 -0.052 RESID 51 (I): H 8.475 8.475 8.014 0.461 RESID 52 (E): N 120.715 120.715 120.363 0.352 RESID 52 (E): HA 3.839 3.839 4.046 -0.207 RESID 52 (E): C 178.201 178.201 179.308 -1.107 RESID 52 (E): CA 60.127 60.127 59.676 0.451 RESID 52 (E): CB 29.246 29.246 29.320 -0.074 RESID 52 (E): H 8.372 8.372 7.912 0.460 RESID 53 (K): N 118.426 118.426 118.826 -0.400 RESID 53 (K): HA 4.130 4.130 4.180 -0.050 RESID 53 (K): C 179.163 179.163 178.962 0.201 RESID 53 (K): CA 59.087 59.087 57.985 1.102 RESID 53 (K): CB 32.150 32.150 32.058 0.092 RESID 53 (K): H 7.766 7.766 8.055 -0.289 RESID 54 (F): N 120.522 120.522 121.640 -1.118 RESID 54 (F): HA 4.102 4.102 4.212 -0.110 RESID 54 (F): C 176.920 176.920 176.726 0.194 RESID 54 (F): CA 61.537 61.537 61.180 0.357 RESID 54 (F): CB 39.412 39.412 39.169 0.243 RESID 54 (F): H 7.990 7.990 8.215 -0.225 RESID 55 (R): N 120.870 120.870 120.029 0.841 RESID 55 (R): HA 3.826 3.826 3.842 -0.016 RESID 55 (R): C 178.383 178.383 177.948 0.435 RESID 55 (R): CA 59.960 59.960 59.755 0.205 RESID 55 (R): CB 32.115 32.115 29.929 2.186 RESID 55 (R): H 8.774 8.774 8.084 0.690 RESID 56 (D): N 119.776 119.776 118.326 1.450 RESID 56 (D): HA 4.327 4.327 4.337 -0.010 RESID 56 (D): C 179.398 179.398 178.454 0.944 RESID 56 (D): CA 57.556 57.556 57.378 0.178 RESID 56 (D): CB 39.817 39.817 40.711 -0.894 RESID 56 (D): H 8.491 8.491 8.043 0.448 RESID 57 (E): N 120.418 120.418 119.633 0.785 RESID 57 (E): HA 4.053 4.053 4.098 -0.045 RESID 57 (E): C 179.708 179.708 178.748 0.960 RESID 57 (E): CA 58.894 58.894 58.603 0.291 RESID 57 (E): CB 29.376 29.376 29.401 -0.025 RESID 57 (E): H 7.894 7.894 7.676 0.218 RESID 58 (M): N 119.674 119.674 118.451 1.223 RESID 58 (M): HA 4.090 4.090 3.946 0.144 RESID 58 (M): C 178.137 178.137 178.167 -0.030 RESID 58 (M): CA 58.568 58.568 59.400 -0.832 RESID 58 (M): CB 31.846 31.846 32.199 -0.353 RESID 58 (M): H 8.352 8.352 7.995 0.357 RESID 59 (E): N 119.770 119.770 119.707 0.063 RESID 59 (E): HA 3.950 3.950 3.997 -0.047 RESID 59 (E): C 178.939 178.939 178.641 0.298 RESID 59 (E): CA 59.744 59.744 60.395 -0.651 RESID 59 (E): CB 29.177 29.177 29.320 -0.143 RESID 59 (E): H 8.717 8.717 8.146 0.571 RESID 60 (Q): N 117.895 117.895 119.084 -1.189 RESID 60 (Q): HA 3.971 3.971 4.099 -0.128 RESID 60 (Q): C 178.052 178.052 178.645 -0.593 RESID 60 (Q): CA 58.254 58.254 58.747 -0.493 RESID 60 (Q): CB 28.118 28.118 28.466 -0.348 RESID 60 (Q): H 7.613 7.613 7.594 0.019 RESID 61 (M): N 118.464 118.464 117.723 0.741 RESID 61 (M): HA 4.080 4.080 4.134 -0.054 RESID 61 (M): C 178.545 178.545 178.622 -0.077 RESID 61 (M): CA 58.972 58.972 58.814 0.158 RESID 61 (M): CB 32.309 32.309 32.836 -0.527 RESID 61 (M): H 7.943 7.943 7.916 0.027 RESID 62 (Y): N 119.118 119.118 121.345 -2.227 RESID 62 (Y): HA 4.160 4.160 4.268 -0.108 RESID 62 (Y): C 176.118 176.118 176.292 -0.174 RESID 62 (Y): CA 60.251 60.251 60.764 -0.513 RESID 62 (Y): CB 38.389 38.389 38.627 -0.238 RESID 62 (Y): H 8.313 8.313 8.182 0.131 RESID 63 (K): N 117.899 117.899 117.123 0.776 RESID 63 (K): HA 3.796 3.796 3.786 0.010 RESID 63 (K): C 178.470 178.470 177.167 1.303 RESID 63 (K): CA 58.802 58.802 57.651 1.151 RESID 63 (K): CB 32.018 32.018 32.255 -0.237 RESID 63 (K): H 7.806 7.806 7.498 0.308 RESID 64 (D): N 116.931 116.931 120.040 -3.109 RESID 64 (D): HA 4.485 4.485 4.495 -0.010 RESID 64 (D): C 176.460 176.460 175.795 0.665 RESID 64 (D): CA 55.640 55.640 55.207 0.433 RESID 64 (D): CB 41.196 41.196 41.809 -0.613 RESID 64 (D): H 7.771 7.771 7.748 0.023 RESID 65 (A): N 121.417 121.417 121.462 -0.045 RESID 65 (A): HA 4.592 4.592 4.671 -0.079 RESID 65 (A): C 180.460 180.460 174.754 5.706 RESID 65 (A): CA 50.223 50.223 49.696 0.527 RESID 65 (A): CB 18.275 18.275 20.427 -2.152 RESID 65 (A): H 7.536 7.536 7.530 0.006 RESID 66 (P): HA 3.972 3.972 4.353 -0.381 RESID 66 (P): CA 64.059 64.059 62.835 1.224 RESID 66 (P): CB 31.377 31.377 31.371 0.006 RESID 67 (N): HA 4.450 4.450 4.800 -0.350 RESID 67 (N): CA 56.342 56.342 52.256 4.086 RESID 67 (N): CB 40.583 40.583 38.448 2.135 RESID 68 (A): HA 4.287 4.287 3.946 0.341 RESID 68 (A): C 180.039 180.039 178.874 1.165 RESID 68 (A): CA 54.958 54.958 54.664 0.294 RESID 68 (A): CB 18.837 18.837 17.618 1.219 RESID 69 (V): N 119.699 119.699 120.812 -1.113 RESID 69 (V): HA 3.809 3.809 3.756 0.053 RESID 69 (V): C 178.578 178.578 177.324 1.254 RESID 69 (V): CA 65.910 65.910 65.989 -0.078 RESID 69 (V): CB 31.321 31.321 31.766 -0.445 RESID 69 (V): H 7.968 7.968 8.127 -0.159 RESID 70 (M): N 119.158 119.158 119.162 -0.004 RESID 70 (M): HA 4.411 4.411 3.986 0.425 RESID 70 (M): C 177.858 177.858 177.405 0.453 RESID 70 (M): CA 56.540 56.540 59.039 -2.499 RESID 70 (M): CB 31.927 31.927 32.485 -0.558 RESID 70 (M): H 8.195 8.195 7.524 0.671 RESID 71 (E): N 119.109 119.109 119.238 -0.129 RESID 71 (E): HA 3.522 3.522 3.178 0.344 RESID 71 (E): C 178.949 178.949 178.740 0.209 RESID 71 (E): CA 59.801 59.801 59.220 0.581 RESID 71 (E): CB 29.687 29.687 29.372 0.315 RESID 71 (E): H 8.122 8.122 7.739 0.383 RESID 72 (Q): N 118.471 118.471 118.194 0.277 RESID 72 (Q): HA 4.122 4.122 4.031 0.091 RESID 72 (Q): C 178.597 178.597 178.659 -0.062 RESID 72 (Q): CA 58.515 58.515 58.248 0.267 RESID 72 (Q): CB 28.111 28.111 28.390 -0.279 RESID 72 (Q): H 7.662 7.662 7.723 -0.061 RESID 73 (L): N 120.880 120.880 119.599 1.281 RESID 73 (L): HA 4.044 4.044 4.008 0.036 RESID 73 (L): C 178.992 178.992 179.105 -0.113 RESID 73 (L): CA 58.047 58.047 57.517 0.530 RESID 73 (L): CB 41.377 41.377 41.458 -0.081 RESID 73 (L): H 8.170 8.170 7.863 0.307 RESID 74 (L): N 119.628 119.628 119.503 0.125 RESID 74 (L): HA 3.952 3.952 3.862 0.090 RESID 74 (L): C 179.088 179.088 178.782 0.306 RESID 74 (L): CA 57.774 57.774 58.604 -0.830 RESID 74 (L): CB 41.067 41.067 41.320 -0.253 RESID 74 (L): H 8.396 8.396 7.502 0.894 RESID 75 (E): N 119.588 119.588 118.916 0.672 RESID 75 (E): HA 4.045 4.045 3.922 0.123 RESID 75 (E): C 179.772 179.772 178.881 0.891 RESID 75 (E): CA 59.261 59.261 59.441 -0.180 RESID 75 (E): CB 28.867 28.867 29.566 -0.699 RESID 75 (E): H 7.622 7.622 7.518 0.104 RESID 76 (E): N 118.750 118.750 119.052 -0.302 RESID 76 (E): HA 4.089 4.089 4.085 0.004 RESID 76 (E): C 180.103 180.103 179.310 0.793 RESID 76 (E): CA 59.109 59.109 58.848 0.261 RESID 76 (E): CB 29.365 29.365 29.121 0.244 RESID 76 (E): H 8.127 8.127 8.195 -0.068 RESID 77 (I): N 121.044 121.044 119.599 1.445 RESID 77 (I): HA 3.824 3.824 3.707 0.117 RESID 77 (I): C 177.219 177.219 178.068 -0.849 RESID 77 (I): CA 64.546 64.546 66.051 -1.505 RESID 77 (I): CB 37.147 37.147 37.703 -0.556 RESID 77 (I): H 8.715 8.715 7.636 1.079 RESID 78 (E): N 121.847 121.847 119.824 2.023 RESID 78 (E): HA 4.042 4.042 4.039 0.003 RESID 78 (E): C 179.644 179.644 178.830 0.814 RESID 78 (E): CA 59.486 59.486 59.629 -0.143 RESID 78 (E): CB 28.986 28.986 29.240 -0.254 RESID 78 (E): H 8.161 8.161 8.031 0.130 RESID 79 (K): N 118.842 118.842 119.469 -0.627 RESID 79 (K): HA 3.962 3.962 4.106 -0.144 RESID 79 (K): C 179.729 179.729 179.472 0.257 RESID 79 (K): CA 59.741 59.741 59.227 0.514 RESID 79 (K): CB 32.430 32.430 32.396 0.034 RESID 79 (K): H 7.756 7.756 7.800 -0.044 RESID 80 (L): N 120.440 120.440 120.225 0.215 RESID 80 (L): HA 4.053 4.053 4.186 -0.133 RESID 80 (L): C 178.939 178.939 179.003 -0.064 RESID 80 (L): CA 57.955 57.955 57.153 0.802 RESID 80 (L): CB 41.676 41.676 41.226 0.450 RESID 80 (L): H 7.805 7.805 8.036 -0.231 RESID 81 (L): N 119.519 119.519 120.816 -1.297 RESID 81 (L): HA 3.955 3.955 3.953 0.002 RESID 81 (L): C 179.366 179.366 178.931 0.435 RESID 81 (L): CA 57.776 57.776 58.176 -0.400 RESID 81 (L): CB 41.617 41.617 41.101 0.516 RESID 81 (L): H 8.423 8.423 8.298 0.125 RESID 82 (K): N 119.070 119.070 118.380 0.690 RESID 82 (K): HA 4.131 4.131 4.009 0.122 RESID 82 (K): C 179.237 179.237 178.683 0.554 RESID 82 (K): CA 58.872 58.872 58.832 0.040 RESID 82 (K): CB 32.212 32.212 32.089 0.123 RESID 82 (K): H 7.804 7.804 7.765 0.039 RESID 83 (K): N 119.647 119.647 117.361 2.286 RESID 83 (K): HA 4.241 4.241 4.141 0.100 RESID 83 (K): C 178.234 178.234 178.250 -0.016 RESID 83 (K): CA 57.328 57.328 57.528 -0.200 RESID 83 (K): CB 32.189 32.189 32.416 -0.227 RESID 83 (K): H 7.737 7.737 7.541 0.196 RESID 84 (A): N 122.121 122.121 120.444 1.677 RESID 84 (A): HA 4.070 4.070 4.209 -0.139 RESID 84 (A): C 179.003 179.003 177.614 1.389 RESID 84 (A): CA 53.922 53.922 53.144 0.778 RESID 84 (A): CB 18.175 18.175 19.829 -1.654 RESID 84 (A): H 8.259 8.259 7.783 0.476 RESID 85 (G): N 105.518 105.518 105.212 0.306 RESID 85 (G): C 174.759 174.759 172.633 2.126 RESID 85 (G): CA 45.737 45.737 44.123 1.614 RESID 85 (G): H 8.191 8.191 7.696 0.495 RESID 86 (S): N 114.680 114.680 113.365 1.315 RESID 86 (S): HA 4.512 4.512 4.190 0.322 RESID 86 (S): C 174.452 174.452 173.799 0.653 RESID 86 (S): CA 58.641 58.641 58.391 0.250 RESID 86 (S): CB 63.751 63.751 63.465 0.286 RESID 86 (S): H 7.884 7.884 8.222 -0.338 RESID 87 (L): N 122.300 122.300 125.387 -3.087 RESID 87 (L): HA 4.332 4.332 4.278 0.054 RESID 87 (L): C 176.845 176.845 176.687 0.158 RESID 87 (L): CA 54.992 54.992 54.690 0.302 RESID 87 (L): CB 41.924 41.924 40.904 1.020 RESID 87 (L): H 7.806 7.806 8.429 -0.623 RESID 88 (V): N 120.869 120.869 122.421 -1.552 RESID 88 (V): HA 4.387 4.387 4.291 0.096 RESID 88 (V): C 174.367 174.367 175.442 -1.075 RESID 88 (V): CA 59.756 59.756 59.474 0.282 RESID 88 (V): CB 32.378 32.378 31.628 0.750 RESID 88 (V): H 7.849 7.849 7.766 0.083 RESID 89 (P): HA 4.412 4.412 4.400 0.012 RESID 89 (P): C 176.898 176.898 176.313 0.585 RESID 89 (P): CA 62.929 62.929 63.047 -0.118 RESID 89 (P): CB 31.926 31.926 32.585 -0.659 RESID 90 (R): N 121.893 121.893 121.678 0.215 RESID 90 (R): HA 4.291 4.291 4.125 0.166 RESID 90 (R): C 177.081 177.081 177.189 -0.108 RESID 90 (R): CA 56.325 56.325 56.238 0.087 RESID 90 (R): CB 30.554 30.554 30.575 -0.021 RESID 90 (R): H 8.528 8.528 8.402 0.126 RESID 91 (G): N 109.932 109.932 112.951 -3.019 RESID 91 (G): C 174.324 174.324 173.846 0.478 RESID 91 (G): CA 45.293 45.293 45.465 -0.172 RESID 91 (G): H 8.551 8.551 8.598 -0.047 RESID 92 (S): N 115.612 115.612 117.871 -2.259 RESID 92 (S): HA 4.407 4.407 4.480 -0.073 RESID 92 (S): C 174.463 174.463 172.664 1.799 RESID 92 (S): CA 58.310 58.310 58.050 0.260 RESID 92 (S): CB 63.616 63.616 64.392 -0.777 RESID 92 (S): H 8.183 8.183 7.840 0.343 RESID 93 (Y): N 122.140 122.140 125.103 -2.963 RESID 93 (Y): HA 4.506 4.506 4.853 -0.347 RESID 93 (Y): C 175.659 175.659 174.812 0.847 RESID 93 (Y): CA 58.105 58.105 57.651 0.454 RESID 93 (Y): CB 38.291 38.291 39.905 -1.614 RESID 93 (Y): H 8.206 8.206 8.190 0.016 RESID 94 (L): N 123.025 123.025 125.941 -2.916 RESID 94 (L): HA 4.199 4.199 4.535 -0.336 RESID 94 (L): C 177.037 177.037 175.868 1.169 RESID 94 (L): CA 54.945 54.945 55.411 -0.466 RESID 94 (L): CB 42.166 42.166 42.848 -0.682 RESID 94 (L): H 8.007 8.007 8.454 -0.447 RESID 95 (E): N 120.848 120.848 125.539 -4.691 RESID 95 (E): HA 4.116 4.116 4.464 -0.348 RESID 95 (E): C 176.268 176.268 175.221 1.047 RESID 95 (E): CA 56.713 56.713 55.926 0.787 RESID 95 (E): CB 30.046 30.046 29.802 0.244 RESID 95 (E): H 8.141 8.141 8.303 -0.162 RESID 96 (H): N 119.288 119.288 121.986 -2.698 RESID 96 (H): HA 4.570 4.570 4.813 -0.243 RESID 96 (H): C 174.100 174.100 175.280 -1.180 RESID 96 (H): CA 55.839 55.839 55.429 0.410 RESID 96 (H): CB 30.404 30.404 31.748 -1.344 RESID 96 (H): H 8.144 8.144 8.515 -0.371 RESID 97 (H): N 125.622 125.622 124.757 0.865 RESID 97 (H): C 179.480 179.480 174.700 4.780 RESID 97 (H): CA 57.447 57.447 55.650 1.797 RESID 97 (H): CB 30.754 30.754 28.829 1.925 RESID 97 (H): H 8.017 8.017 8.640 -0.623 N HA C CA CB H RESID 3 (E): 2.274 -0.147 2.316 3.157 1.045 0.686 RESID 4 (E): 1.165 0.224 1.765 0.916 1.028 0.486 RESID 5 (R): 2.633 -0.071 -0.980 0.354 -0.136 -0.442 RESID 6 (K): -0.743 -0.090 0.781 0.618 0.479 -0.158 RESID 7 (K): -1.590 0.012 0.187 0.236 0.730 0.054 RESID 8 (L): 0.047 0.060 0.276 -0.609 -0.391 -0.312 RESID 9 (L): 2.886 -0.042 -0.232 0.768 -0.434 1.015 RESID 10 (E): 0.556 0.081 1.024 -0.040 0.097 0.236 RESID 11 (K): 2.965 -0.111 0.321 0.327 -0.303 0.142 RESID 12 (L): -2.110 -0.057 -0.582 -0.123 -0.283 1.017 RESID 13 (E): -0.768 -0.130 -0.847 0.096 0.619 0.458 RESID 14 (K): -1.277 0.080 0.150 -0.216 0.353 -0.191 RESID 15 (I): -0.974 0.073 -0.141 -0.157 0.414 0.247 RESID 16 (L): -0.816 -0.056 0.653 -0.558 -0.182 0.819 RESID 17 (D): 0.870 -0.133 -0.974 0.024 -0.240 0.127 RESID 18 (E): -0.394 -0.023 0.624 0.426 -0.443 -0.027 RESID 19 (V): -0.737 -0.009 0.106 -1.656 -0.005 0.370 RESID 20 (T): 0.933 -0.223 -0.972 -0.101 -0.103 0.297 RESID 21 (D): -1.817 -0.114 -0.456 0.022 0.037 0.117 RESID 22 (G): -0.032 ----- 0.069 0.419 ----- 0.146 RESID 23 (A): 0.935 -0.037 -1.898 0.425 -1.540 0.448 RESID 24 (P): ----- 0.252 1.370 -2.123 -0.217 ----- RESID 25 (D): 6.848 -0.362 0.864 3.459 0.141 0.934 RESID 26 (E): -4.041 -0.173 -0.657 1.429 -0.912 0.655 RESID 27 (A): -2.889 0.259 -0.692 -1.180 1.994 -0.920 RESID 28 (R): 0.236 -0.285 -0.496 0.878 -0.520 0.108 RESID 29 (E): -0.492 -0.202 0.028 0.753 0.251 0.776 RESID 30 (R): -0.933 0.084 0.466 -0.505 -0.157 0.299 RESID 31 (I): 0.894 -0.077 -0.908 -1.748 -0.996 0.112 RESID 32 (E): 1.248 -0.038 0.528 0.251 0.206 0.243 RESID 33 (K): -0.888 -0.062 -0.616 0.128 -0.615 0.050 RESID 34 (L): -0.674 -0.230 -0.176 0.049 -0.128 -0.029 RESID 35 (A): -1.262 -0.009 -0.076 -0.359 0.325 0.019 RESID 36 (K): -0.209 -0.072 -0.095 0.167 0.169 0.112 RESID 37 (D): 0.503 -0.223 0.372 -0.152 -0.549 0.432 RESID 38 (V): -1.667 -0.008 -0.771 -0.344 0.272 -0.121 RESID 39 (K): -0.285 -0.144 -0.393 -0.029 0.024 -0.060 RESID 40 (D): -1.931 0.068 -0.073 -0.803 0.128 0.083 RESID 41 (E): 1.077 0.029 -0.725 -0.621 0.306 0.132 RESID 42 (L): 1.970 0.051 0.605 -0.056 0.221 0.049 RESID 43 (E): -0.577 -0.155 -0.076 1.259 -0.915 0.326 RESID 44 (E): -2.083 0.124 -0.253 -0.551 0.877 0.027 RESID 45 (G): 1.163 ----- -0.159 1.361 ----- 0.675 RESID 46 (D): 0.756 0.200 -1.090 -2.810 -0.181 -0.222 RESID 47 (A): 4.704 0.323 0.047 -0.139 1.977 0.047 RESID 48 (K): -1.169 -0.179 -0.424 0.989 0.259 0.317 RESID 49 (N): 0.193 -0.277 0.084 0.058 0.222 -0.394 RESID 50 (M): -0.427 0.081 -0.255 -0.886 0.315 0.705 RESID 51 (I): 0.935 -0.038 -0.344 -0.011 -0.052 0.461 RESID 52 (E): 0.352 -0.207 -1.107 0.451 -0.074 0.460 RESID 53 (K): -0.400 -0.050 0.201 1.102 0.092 -0.289 RESID 54 (F): -1.118 -0.110 0.194 0.357 0.243 -0.225 RESID 55 (R): 0.841 -0.016 0.435 0.205 2.186 0.690 RESID 56 (D): 1.450 -0.010 0.944 0.178 -0.894 0.448 RESID 57 (E): 0.785 -0.045 0.960 0.291 -0.025 0.218 RESID 58 (M): 1.223 0.144 -0.030 -0.832 -0.353 0.357 RESID 59 (E): 0.063 -0.047 0.298 -0.651 -0.143 0.571 RESID 60 (Q): -1.189 -0.128 -0.593 -0.493 -0.348 0.019 RESID 61 (M): 0.741 -0.054 -0.077 0.158 -0.527 0.027 RESID 62 (Y): -2.227 -0.108 -0.174 -0.513 -0.238 0.131 RESID 63 (K): 0.776 0.010 1.303 1.151 -0.237 0.308 RESID 64 (D): -3.109 -0.010 0.665 0.433 -0.613 0.023 RESID 65 (A): -0.045 -0.079 5.706 0.527 -2.152 0.006 RESID 66 (P): ----- -0.381 ----- 1.224 0.006 ----- RESID 67 (N): ----- -0.350 ----- 4.086 2.135 ----- RESID 68 (A): ----- 0.341 1.165 0.294 1.219 ----- RESID 69 (V): -1.113 0.053 1.254 -0.078 -0.445 -0.159 RESID 70 (M): -0.004 0.425 0.453 -2.499 -0.558 0.671 RESID 71 (E): -0.129 0.344 0.209 0.581 0.315 0.383 RESID 72 (Q): 0.277 0.091 -0.062 0.267 -0.279 -0.061 RESID 73 (L): 1.281 0.036 -0.113 0.530 -0.081 0.307 RESID 74 (L): 0.125 0.090 0.306 -0.830 -0.253 0.894 RESID 75 (E): 0.672 0.123 0.891 -0.180 -0.699 0.104 RESID 76 (E): -0.302 0.004 0.793 0.261 0.244 -0.068 RESID 77 (I): 1.445 0.117 -0.849 -1.505 -0.556 1.079 RESID 78 (E): 2.023 0.003 0.814 -0.143 -0.254 0.130 RESID 79 (K): -0.627 -0.144 0.257 0.514 0.034 -0.044 RESID 80 (L): 0.215 -0.133 -0.064 0.802 0.450 -0.231 RESID 81 (L): -1.297 0.002 0.435 -0.400 0.516 0.125 RESID 82 (K): 0.690 0.122 0.554 0.040 0.123 0.039 RESID 83 (K): 2.286 0.100 -0.016 -0.200 -0.227 0.196 RESID 84 (A): 1.677 -0.139 1.389 0.778 -1.654 0.476 RESID 85 (G): 0.306 ----- 2.126 1.614 ----- 0.495 RESID 86 (S): 1.315 0.322 0.653 0.250 0.286 -0.338 RESID 87 (L): -3.087 0.054 0.158 0.302 1.020 -0.623 RESID 88 (V): -1.552 0.096 -1.075 0.282 0.750 0.083 RESID 89 (P): ----- 0.012 0.585 -0.118 -0.659 ----- RESID 90 (R): 0.215 0.166 -0.108 0.087 -0.021 0.126 RESID 91 (G): -3.019 ----- 0.478 -0.172 ----- -0.047 RESID 92 (S): -2.259 -0.073 1.799 0.260 -0.777 0.343 RESID 93 (Y): -2.963 -0.347 0.847 0.454 -1.614 0.016 RESID 94 (L): -2.916 -0.336 1.169 -0.466 -0.682 -0.447 RESID 95 (E): -4.691 -0.348 1.047 0.787 0.244 -0.162 RESID 96 (H): -2.698 -0.243 -1.180 0.410 -1.344 -0.371 RESID 97 (H): 0.865 ----- 4.780 1.797 1.925 -0.623 DATA CS_STAT_INFO N RMS: 1.792 ppm Count: 90 Average Difference: 0.112 +/- 1.799 ppm DATA CS_STAT_INFO HA RMS: 0.168 ppm Count: 99 Average Difference: 0.025 +/- 0.167 ppm DATA CS_STAT_INFO C RMS: 1.094 ppm Count: 94 Average Difference: -0.264 +/- 1.067 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 96 Average Difference: -0.151 +/- 1.005 ppm DATA CS_STAT_INFO CB RMS: 0.764 ppm Count: 92 Average Difference: 0.011 +/- 0.768 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 90 Average Difference: -0.171 +/- 0.383 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.316 4.316 4.441 -0.125 RESID 2 (Q): C 177.028 177.028 174.867 2.161 RESID 2 (Q): CA 56.800 56.800 56.486 0.314 RESID 2 (Q): CB 28.884 28.884 29.475 -0.591 RESID 3 (E): N 123.654 123.654 120.392 3.262 RESID 3 (E): HA 4.077 4.077 4.379 -0.302 RESID 3 (E): C 177.945 177.945 177.843 0.102 RESID 3 (E): CA 59.110 59.110 57.467 1.643 RESID 3 (E): CB 29.343 29.343 29.817 -0.474 RESID 3 (E): H 8.995 8.995 8.244 0.751 RESID 4 (E): N 119.237 119.237 120.743 -1.506 RESID 4 (E): HA 4.069 4.069 4.143 -0.074 RESID 4 (E): C 178.815 178.815 179.060 -0.245 RESID 4 (E): CA 59.152 59.152 59.378 -0.226 RESID 4 (E): CB 29.218 29.218 29.374 -0.156 RESID 4 (E): H 8.837 8.837 8.352 0.485 RESID 5 (R): N 120.052 120.052 119.139 0.913 RESID 5 (R): HA 3.951 3.951 4.105 -0.154 RESID 5 (R): C 177.324 177.324 178.508 -1.184 RESID 5 (R): CA 59.241 59.241 59.479 -0.238 RESID 5 (R): CB 29.981 29.981 29.824 0.157 RESID 5 (R): H 7.884 7.884 8.378 -0.494 RESID 6 (K): N 119.327 119.327 119.624 -0.297 RESID 6 (K): HA 3.980 3.980 4.049 -0.069 RESID 6 (K): C 178.939 178.939 178.971 -0.032 RESID 6 (K): CA 59.332 59.332 59.036 0.296 RESID 6 (K): CB 32.154 32.154 31.803 0.351 RESID 6 (K): H 7.998 7.998 8.171 -0.172 RESID 7 (K): N 117.908 117.908 120.114 -2.206 RESID 7 (K): HA 4.096 4.096 4.090 0.006 RESID 7 (K): C 179.332 179.332 178.880 0.452 RESID 7 (K): CA 58.767 58.767 58.665 0.102 RESID 7 (K): CB 32.297 32.297 32.251 0.046 RESID 7 (K): H 7.917 7.917 7.777 0.140 RESID 8 (L): N 120.724 120.724 121.015 -0.291 RESID 8 (L): HA 4.049 4.049 4.058 -0.009 RESID 8 (L): C 178.490 178.490 179.026 -0.536 RESID 8 (L): CA 57.689 57.689 58.144 -0.455 RESID 8 (L): CB 41.605 41.605 41.444 0.161 RESID 8 (L): H 7.686 7.686 7.779 -0.093 RESID 9 (L): N 118.886 118.886 117.270 1.616 RESID 9 (L): HA 3.938 3.938 3.928 0.010 RESID 9 (L): C 178.981 178.981 178.951 0.030 RESID 9 (L): CA 57.958 57.958 57.431 0.527 RESID 9 (L): CB 40.842 40.842 41.299 -0.457 RESID 9 (L): H 8.158 8.158 8.047 0.111 RESID 10 (E): N 119.000 119.000 120.474 -1.474 RESID 10 (E): HA 4.052 4.052 3.925 0.127 RESID 10 (E): C 179.601 179.601 178.660 0.941 RESID 10 (E): CA 59.278 59.278 59.663 -0.385 RESID 10 (E): CB 29.286 29.286 29.552 -0.266 RESID 10 (E): H 8.069 8.069 7.952 0.117 RESID 11 (K): N 119.446 119.446 119.523 -0.077 RESID 11 (K): HA 4.083 4.083 4.056 0.027 RESID 11 (K): C 178.971 178.971 179.047 -0.076 RESID 11 (K): CA 58.772 58.772 58.342 0.430 RESID 11 (K): CB 31.996 31.996 31.956 0.040 RESID 11 (K): H 7.676 7.676 7.764 -0.088 RESID 12 (L): N 120.017 120.017 119.771 0.246 RESID 12 (L): HA 3.884 3.884 3.842 0.042 RESID 12 (L): C 177.977 177.977 178.350 -0.373 RESID 12 (L): CA 57.725 57.725 58.650 -0.925 RESID 12 (L): CB 41.577 41.577 41.709 -0.132 RESID 12 (L): H 8.378 8.378 7.602 0.776 RESID 13 (E): N 117.914 117.914 118.982 -1.068 RESID 13 (E): HA 3.696 3.696 3.727 -0.031 RESID 13 (E): C 177.934 177.934 178.564 -0.630 RESID 13 (E): CA 60.116 60.116 59.657 0.459 RESID 13 (E): CB 29.398 29.398 29.373 0.025 RESID 13 (E): H 8.458 8.458 7.644 0.814 RESID 14 (K): N 117.629 117.629 119.648 -2.019 RESID 14 (K): HA 4.135 4.135 4.052 0.083 RESID 14 (K): C 179.227 179.227 178.865 0.362 RESID 14 (K): CA 58.866 58.866 59.265 -0.399 RESID 14 (K): CB 32.127 32.127 32.242 -0.115 RESID 14 (K): H 7.365 7.365 7.254 0.111 RESID 15 (I): N 119.583 119.583 120.045 -0.462 RESID 15 (I): HA 3.777 3.777 3.678 0.099 RESID 15 (I): C 178.009 178.009 178.242 -0.233 RESID 15 (I): CA 64.889 64.889 64.702 0.187 RESID 15 (I): CB 38.200 38.200 37.753 0.447 RESID 15 (I): H 7.726 7.726 7.349 0.377 RESID 16 (L): N 118.601 118.601 119.878 -1.277 RESID 16 (L): HA 3.853 3.853 3.804 0.049 RESID 16 (L): C 179.729 179.729 178.730 0.999 RESID 16 (L): CA 57.842 57.842 58.841 -0.999 RESID 16 (L): CB 40.637 40.637 40.541 0.096 RESID 16 (L): H 8.372 8.372 8.142 0.230 RESID 17 (D): N 120.008 120.008 119.213 0.795 RESID 17 (D): HA 4.336 4.336 4.437 -0.101 RESID 17 (D): C 178.148 178.148 179.090 -0.942 RESID 17 (D): CA 57.289 57.289 57.371 -0.082 RESID 17 (D): CB 40.268 40.268 40.422 -0.154 RESID 17 (D): H 8.192 8.192 7.589 0.603 RESID 18 (E): N 119.362 119.362 119.954 -0.592 RESID 18 (E): HA 4.151 4.151 4.162 -0.011 RESID 18 (E): C 179.653 179.653 179.402 0.251 RESID 18 (E): CA 59.255 59.255 59.062 0.193 RESID 18 (E): CB 29.200 29.200 29.528 -0.328 RESID 18 (E): H 7.860 7.860 8.075 -0.215 RESID 19 (V): N 118.483 118.483 118.707 -0.224 RESID 19 (V): HA 3.826 3.826 3.914 -0.088 RESID 19 (V): C 177.496 177.496 178.147 -0.651 RESID 19 (V): CA 64.897 64.897 66.013 -1.116 RESID 19 (V): CB 31.809 31.809 31.291 0.518 RESID 19 (V): H 8.416 8.416 8.503 -0.087 RESID 20 (T): N 112.904 112.904 113.406 -0.502 RESID 20 (T): HA 3.856 3.856 4.013 -0.157 RESID 20 (T): C 175.894 175.894 176.258 -0.364 RESID 20 (T): CA 65.696 65.696 66.189 -0.493 RESID 20 (T): CB 68.587 68.587 68.508 0.078 RESID 20 (T): H 7.985 7.985 7.969 0.016 RESID 21 (D): N 120.510 120.510 120.759 -0.249 RESID 21 (D): HA 4.443 4.443 4.533 -0.090 RESID 21 (D): C 177.358 177.358 178.256 -0.898 RESID 21 (D): CA 56.368 56.368 56.760 -0.392 RESID 21 (D): CB 40.873 40.873 41.168 -0.295 RESID 21 (D): H 7.935 7.935 7.803 0.132 RESID 22 (G): N 106.730 106.730 106.774 -0.044 RESID 22 (G): C 174.004 174.004 174.261 -0.257 RESID 22 (G): CA 44.827 44.827 44.852 -0.025 RESID 22 (G): H 7.939 7.939 7.774 0.165 RESID 23 (A): N 124.286 124.286 124.556 -0.270 RESID 23 (A): HA 4.508 4.508 4.431 0.077 RESID 23 (A): C 174.921 174.921 175.799 -0.878 RESID 23 (A): CA 50.351 50.351 50.507 -0.156 RESID 23 (A): CB 17.504 17.504 18.542 -1.038 RESID 23 (A): H 7.531 7.531 7.439 0.092 RESID 24 (P): HA 4.563 4.563 4.490 0.073 RESID 24 (P): C 177.571 177.571 177.334 0.237 RESID 24 (P): CA 62.490 62.490 62.914 -0.424 RESID 24 (P): CB 32.098 32.098 32.223 -0.125 RESID 25 (D): N 122.828 122.828 122.351 0.477 RESID 25 (D): HA 4.255 4.255 4.193 0.062 RESID 25 (D): C 178.298 178.298 178.159 0.139 RESID 25 (D): CA 58.063 58.063 58.399 -0.336 RESID 25 (D): CB 40.517 40.517 40.740 -0.223 RESID 25 (D): H 8.779 8.779 8.749 0.030 RESID 26 (E): N 117.055 117.055 117.072 -0.017 RESID 26 (E): HA 4.135 4.135 4.125 0.010 RESID 26 (E): C 177.454 177.454 177.711 -0.257 RESID 26 (E): CA 59.224 59.224 58.256 0.968 RESID 26 (E): CB 28.554 28.554 29.410 -0.856 RESID 26 (E): H 9.324 9.324 8.515 0.809 RESID 27 (A): N 120.789 120.789 122.405 -1.616 RESID 27 (A): HA 4.411 4.411 4.242 0.169 RESID 27 (A): C 178.065 178.065 179.169 -1.104 RESID 27 (A): CA 52.879 52.879 53.774 -0.895 RESID 27 (A): CB 19.896 19.896 18.567 1.329 RESID 27 (A): H 7.474 7.474 7.716 -0.242 RESID 28 (R): N 118.872 118.872 119.395 -0.523 RESID 28 (R): HA 3.675 3.675 3.921 -0.246 RESID 28 (R): C 177.550 177.550 177.776 -0.226 RESID 28 (R): CA 60.602 60.602 59.886 0.716 RESID 28 (R): CB 29.544 29.544 30.193 -0.649 RESID 28 (R): H 7.803 7.803 8.054 -0.251 RESID 29 (E): N 117.512 117.512 117.716 -0.204 RESID 29 (E): HA 4.042 4.042 4.105 -0.063 RESID 29 (E): C 179.122 179.122 179.057 0.065 RESID 29 (E): CA 59.607 59.607 59.200 0.407 RESID 29 (E): CB 29.241 29.241 29.162 0.079 RESID 29 (E): H 8.490 8.490 8.120 0.370 RESID 30 (R): N 119.240 119.240 119.065 0.175 RESID 30 (R): HA 4.134 4.134 4.124 0.010 RESID 30 (R): C 179.248 179.248 178.675 0.573 RESID 30 (R): CA 58.829 58.829 58.697 0.132 RESID 30 (R): CB 29.865 29.865 29.693 0.172 RESID 30 (R): H 7.789 7.789 7.694 0.095 RESID 31 (I): N 120.920 120.920 118.469 2.451 RESID 31 (I): HA 3.738 3.738 3.807 -0.069 RESID 31 (I): C 177.089 177.089 178.158 -1.069 RESID 31 (I): CA 63.818 63.818 64.622 -0.804 RESID 31 (I): CB 37.085 37.085 37.701 -0.616 RESID 31 (I): H 8.256 8.256 7.343 0.913 RESID 32 (E): N 120.281 120.281 119.706 0.575 RESID 32 (E): HA 3.936 3.936 3.914 0.022 RESID 32 (E): C 179.429 179.429 178.829 0.600 RESID 32 (E): CA 59.559 59.559 59.628 -0.069 RESID 32 (E): CB 29.403 29.403 29.159 0.244 RESID 32 (E): H 8.697 8.697 8.238 0.459 RESID 33 (K): N 119.737 119.737 119.957 -0.220 RESID 33 (K): HA 4.058 4.058 4.096 -0.038 RESID 33 (K): C 178.159 178.159 178.966 -0.807 RESID 33 (K): CA 59.411 59.411 59.185 0.226 RESID 33 (K): CB 32.050 32.050 32.590 -0.540 RESID 33 (K): H 7.764 7.764 7.368 0.396 RESID 34 (L): N 120.133 120.133 120.499 -0.366 RESID 34 (L): HA 4.232 4.232 4.474 -0.242 RESID 34 (L): C 178.629 178.629 178.593 0.036 RESID 34 (L): CA 57.507 57.507 57.084 0.423 RESID 34 (L): CB 41.797 41.797 41.786 0.011 RESID 34 (L): H 7.790 7.790 7.543 0.246 RESID 35 (A): N 119.492 119.492 120.938 -1.446 RESID 35 (A): HA 3.768 3.768 3.929 -0.161 RESID 35 (A): C 179.297 179.297 179.316 -0.019 RESID 35 (A): CA 55.023 55.023 55.252 -0.229 RESID 35 (A): CB 18.191 18.191 18.042 0.149 RESID 35 (A): H 8.634 8.634 8.394 0.240 RESID 36 (K): N 118.470 118.470 119.103 -0.633 RESID 36 (K): HA 3.931 3.931 4.011 -0.080 RESID 36 (K): C 178.223 178.223 178.447 -0.224 RESID 36 (K): CA 59.195 59.195 59.481 -0.286 RESID 36 (K): CB 32.055 32.055 32.282 -0.227 RESID 36 (K): H 7.704 7.704 7.655 0.049 RESID 37 (D): N 120.075 120.075 119.347 0.728 RESID 37 (D): HA 4.403 4.403 4.543 -0.140 RESID 37 (D): C 179.334 179.334 178.910 0.424 RESID 37 (D): CA 57.181 57.181 57.435 -0.254 RESID 37 (D): CB 39.977 39.977 40.701 -0.724 RESID 37 (D): H 8.203 8.203 7.607 0.596 RESID 38 (V): N 118.202 118.202 119.346 -1.144 RESID 38 (V): HA 3.623 3.623 3.579 0.044 RESID 38 (V): C 177.017 177.017 177.590 -0.573 RESID 38 (V): CA 65.668 65.668 66.650 -0.982 RESID 38 (V): CB 31.237 31.237 31.511 -0.274 RESID 38 (V): H 8.215 8.215 7.979 0.236 RESID 39 (K): N 119.236 119.236 119.362 -0.126 RESID 39 (K): HA 3.810 3.810 3.958 -0.148 RESID 39 (K): C 178.575 178.575 178.889 -0.314 RESID 39 (K): CA 59.713 59.713 59.639 0.074 RESID 39 (K): CB 32.091 32.091 31.869 0.222 RESID 39 (K): H 7.780 7.780 7.398 0.382 RESID 40 (D): N 118.227 118.227 120.126 -1.899 RESID 40 (D): HA 4.452 4.452 4.361 0.091 RESID 40 (D): C 178.137 178.137 178.743 -0.606 RESID 40 (D): CA 56.423 56.423 57.663 -1.240 RESID 40 (D): CB 40.410 40.410 40.364 0.046 RESID 40 (D): H 8.273 8.273 8.146 0.127 RESID 41 (E): N 119.896 119.896 118.224 1.672 RESID 41 (E): HA 4.231 4.231 4.592 -0.361 RESID 41 (E): C 177.849 177.849 178.387 -0.538 RESID 41 (E): CA 57.385 57.385 57.146 0.239 RESID 41 (E): CB 29.731 29.731 29.453 0.278 RESID 41 (E): H 7.875 7.875 7.514 0.361 RESID 42 (L): N 119.906 119.906 118.883 1.023 RESID 42 (L): HA 4.124 4.124 4.082 0.042 RESID 42 (L): C 178.276 178.276 178.738 -0.462 RESID 42 (L): CA 56.713 56.713 56.990 -0.277 RESID 42 (L): CB 42.148 42.148 41.595 0.553 RESID 42 (L): H 7.952 7.952 7.867 0.085 RESID 43 (E): N 117.735 117.735 118.371 -0.636 RESID 43 (E): HA 4.135 4.135 4.262 -0.127 RESID 43 (E): C 177.582 177.582 176.775 0.807 RESID 43 (E): CA 58.804 58.804 57.897 0.907 RESID 43 (E): CB 29.571 29.571 30.428 -0.857 RESID 43 (E): H 8.020 8.020 7.850 0.170 RESID 44 (E): N 116.308 116.308 115.541 0.767 RESID 44 (E): HA 4.416 4.416 4.489 -0.073 RESID 44 (E): C 177.133 177.133 175.432 1.701 RESID 44 (E): CA 56.448 56.448 55.546 0.902 RESID 44 (E): CB 31.114 31.114 32.337 -1.223 RESID 44 (E): H 8.128 8.128 7.803 0.325 RESID 45 (G): N 109.450 109.450 110.175 -0.725 RESID 45 (G): C 173.685 173.685 173.436 0.249 RESID 45 (G): CA 45.374 45.374 44.939 0.435 RESID 45 (G): H 8.156 8.156 8.530 -0.374 RESID 46 (D): N 120.995 120.995 123.471 -2.476 RESID 46 (D): HA 4.688 4.688 4.900 -0.212 RESID 46 (D): C 176.375 176.375 175.241 1.134 RESID 46 (D): CA 53.625 53.625 53.869 -0.244 RESID 46 (D): CB 41.207 41.207 41.914 -0.707 RESID 46 (D): H 8.467 8.467 8.636 -0.169 RESID 47 (A): N 124.626 124.626 127.958 -3.332 RESID 47 (A): HA 4.123 4.123 4.173 -0.050 RESID 47 (A): C 178.084 178.084 178.542 -0.458 RESID 47 (A): CA 53.941 53.941 53.971 -0.030 RESID 47 (A): CB 18.984 18.984 19.344 -0.360 RESID 47 (A): H 8.483 8.483 8.511 -0.028 RESID 48 (K): N 118.214 118.214 119.968 -1.754 RESID 48 (K): HA 3.801 3.801 3.990 -0.189 RESID 48 (K): C 177.582 177.582 178.416 -0.834 RESID 48 (K): CA 60.112 60.112 59.131 0.981 RESID 48 (K): CB 32.160 32.160 32.243 -0.083 RESID 48 (K): H 8.349 8.349 8.119 0.230 RESID 49 (N): N 116.387 116.387 118.182 -1.795 RESID 49 (N): HA 4.508 4.508 4.698 -0.190 RESID 49 (N): C 177.753 177.753 177.692 0.061 RESID 49 (N): CA 55.981 55.981 56.117 -0.136 RESID 49 (N): CB 38.365 38.365 38.408 -0.043 RESID 49 (N): H 8.184 8.184 8.523 -0.339 RESID 50 (M): N 118.627 118.627 117.791 0.836 RESID 50 (M): HA 4.335 4.335 4.317 0.017 RESID 50 (M): C 178.683 178.683 178.705 -0.022 RESID 50 (M): CA 57.203 57.203 57.122 0.081 RESID 50 (M): CB 32.289 32.289 31.638 0.651 RESID 50 (M): H 8.189 8.189 7.545 0.644 RESID 51 (I): N 120.778 120.778 120.534 0.244 RESID 51 (I): HA 3.693 3.693 3.671 0.022 RESID 51 (I): C 177.667 177.667 178.138 -0.471 RESID 51 (I): CA 65.364 65.364 65.374 -0.010 RESID 51 (I): CB 37.284 37.284 37.118 0.166 RESID 51 (I): H 8.475 8.475 7.710 0.765 RESID 52 (E): N 120.715 120.715 120.113 0.602 RESID 52 (E): HA 3.839 3.839 3.954 -0.115 RESID 52 (E): C 178.201 178.201 179.174 -0.973 RESID 52 (E): CA 60.127 60.127 59.718 0.409 RESID 52 (E): CB 29.246 29.246 29.424 -0.178 RESID 52 (E): H 8.372 8.372 7.813 0.559 RESID 53 (K): N 118.426 118.426 118.864 -0.438 RESID 53 (K): HA 4.130 4.130 4.166 -0.036 RESID 53 (K): C 179.163 179.163 179.020 0.143 RESID 53 (K): CA 59.087 59.087 58.327 0.760 RESID 53 (K): CB 32.150 32.150 32.225 -0.075 RESID 53 (K): H 7.766 7.766 8.167 -0.401 RESID 54 (F): N 120.522 120.522 120.879 -0.357 RESID 54 (F): HA 4.102 4.102 4.268 -0.166 RESID 54 (F): C 176.920 176.920 177.129 -0.209 RESID 54 (F): CA 61.537 61.537 61.075 0.462 RESID 54 (F): CB 39.412 39.412 39.532 -0.120 RESID 54 (F): H 7.990 7.990 8.340 -0.350 RESID 55 (R): N 120.870 120.870 120.136 0.734 RESID 55 (R): HA 3.826 3.826 3.926 -0.100 RESID 55 (R): C 178.383 178.383 178.121 0.262 RESID 55 (R): CA 59.960 59.960 59.741 0.219 RESID 55 (R): CB 32.115 32.115 29.804 2.311 RESID 55 (R): H 8.774 8.774 8.019 0.755 RESID 56 (D): N 119.776 119.776 118.478 1.298 RESID 56 (D): HA 4.327 4.327 4.399 -0.072 RESID 56 (D): C 179.398 179.398 178.118 1.280 RESID 56 (D): CA 57.556 57.556 57.815 -0.258 RESID 56 (D): CB 39.817 39.817 40.827 -1.010 RESID 56 (D): H 8.491 8.491 8.111 0.380 RESID 57 (E): N 120.418 120.418 120.068 0.350 RESID 57 (E): HA 4.053 4.053 4.053 0.000 RESID 57 (E): C 179.708 179.708 178.768 0.940 RESID 57 (E): CA 58.894 58.894 58.794 0.100 RESID 57 (E): CB 29.376 29.376 29.339 0.037 RESID 57 (E): H 7.894 7.894 7.874 0.020 RESID 58 (M): N 119.674 119.674 118.242 1.432 RESID 58 (M): HA 4.090 4.090 3.945 0.145 RESID 58 (M): C 178.137 178.137 178.254 -0.117 RESID 58 (M): CA 58.568 58.568 59.534 -0.966 RESID 58 (M): CB 31.846 31.846 32.306 -0.460 RESID 58 (M): H 8.352 8.352 7.903 0.449 RESID 59 (E): N 119.770 119.770 119.766 0.004 RESID 59 (E): HA 3.950 3.950 3.931 0.019 RESID 59 (E): C 178.939 178.939 178.605 0.334 RESID 59 (E): CA 59.744 59.744 59.791 -0.047 RESID 59 (E): CB 29.177 29.177 29.358 -0.181 RESID 59 (E): H 8.717 8.717 7.961 0.756 RESID 60 (Q): N 117.895 117.895 119.248 -1.353 RESID 60 (Q): HA 3.971 3.971 4.024 -0.053 RESID 60 (Q): C 178.052 178.052 178.643 -0.591 RESID 60 (Q): CA 58.254 58.254 58.962 -0.707 RESID 60 (Q): CB 28.118 28.118 28.655 -0.537 RESID 60 (Q): H 7.613 7.613 7.680 -0.067 RESID 61 (M): N 118.464 118.464 116.974 1.490 RESID 61 (M): HA 4.080 4.080 4.410 -0.330 RESID 61 (M): C 178.545 178.545 178.862 -0.317 RESID 61 (M): CA 58.972 58.972 58.610 0.362 RESID 61 (M): CB 32.309 32.309 32.724 -0.415 RESID 61 (M): H 7.943 7.943 7.845 0.098 RESID 62 (Y): N 119.118 119.118 121.713 -2.595 RESID 62 (Y): HA 4.160 4.160 4.293 -0.133 RESID 62 (Y): C 176.118 176.118 176.902 -0.784 RESID 62 (Y): CA 60.251 60.251 60.984 -0.733 RESID 62 (Y): CB 38.389 38.389 38.615 -0.226 RESID 62 (Y): H 8.313 8.313 8.256 0.057 RESID 63 (K): N 117.899 117.899 118.550 -0.651 RESID 63 (K): HA 3.796 3.796 3.951 -0.155 RESID 63 (K): C 178.470 178.470 177.846 0.624 RESID 63 (K): CA 58.802 58.802 57.506 1.296 RESID 63 (K): CB 32.018 32.018 32.247 -0.229 RESID 63 (K): H 7.806 7.806 7.691 0.115 RESID 64 (D): N 116.931 116.931 119.014 -2.083 RESID 64 (D): HA 4.485 4.485 4.515 -0.030 RESID 64 (D): C 176.460 176.460 176.372 0.088 RESID 64 (D): CA 55.640 55.640 56.097 -0.458 RESID 64 (D): CB 41.196 41.196 41.333 -0.137 RESID 64 (D): H 7.771 7.771 7.786 -0.015 RESID 65 (A): N 121.417 121.417 121.525 -0.108 RESID 65 (A): HA 4.592 4.592 4.693 -0.101 RESID 65 (A): C 180.460 180.460 175.062 5.398 RESID 65 (A): CA 50.223 50.223 49.676 0.547 RESID 65 (A): CB 18.275 18.275 19.916 -1.641 RESID 65 (A): H 7.536 7.536 7.642 -0.106 RESID 66 (P): HA 3.972 3.972 4.329 -0.357 RESID 66 (P): CA 64.059 64.059 62.005 2.054 RESID 66 (P): CB 31.377 31.377 30.033 1.344 RESID 67 (N): HA 4.450 4.450 4.620 -0.170 RESID 67 (N): CA 56.342 56.342 51.489 4.853 RESID 67 (N): CB 40.583 40.583 36.471 4.112 RESID 68 (A): HA 4.287 4.287 3.892 0.395 RESID 68 (A): C 180.039 180.039 178.667 1.372 RESID 68 (A): CA 54.958 54.958 54.866 0.092 RESID 68 (A): CB 18.837 18.837 17.055 1.782 RESID 69 (V): N 119.699 119.699 120.957 -1.258 RESID 69 (V): HA 3.809 3.809 3.810 -0.001 RESID 69 (V): C 178.578 178.578 177.129 1.449 RESID 69 (V): CA 65.910 65.910 65.557 0.353 RESID 69 (V): CB 31.321 31.321 31.427 -0.106 RESID 69 (V): H 7.968 7.968 8.168 -0.200 RESID 70 (M): N 119.158 119.158 118.616 0.542 RESID 70 (M): HA 4.411 4.411 4.174 0.237 RESID 70 (M): C 177.858 177.858 177.797 0.061 RESID 70 (M): CA 56.540 56.540 58.072 -1.532 RESID 70 (M): CB 31.927 31.927 32.223 -0.296 RESID 70 (M): H 8.195 8.195 7.741 0.454 RESID 71 (E): N 119.109 119.109 119.291 -0.182 RESID 71 (E): HA 3.522 3.522 3.627 -0.105 RESID 71 (E): C 178.949 178.949 178.609 0.340 RESID 71 (E): CA 59.801 59.801 59.761 0.040 RESID 71 (E): CB 29.687 29.687 29.322 0.365 RESID 71 (E): H 8.122 8.122 7.843 0.279 RESID 72 (Q): N 118.471 118.471 119.605 -1.134 RESID 72 (Q): HA 4.122 4.122 4.080 0.042 RESID 72 (Q): C 178.597 178.597 178.706 -0.109 RESID 72 (Q): CA 58.515 58.515 58.637 -0.122 RESID 72 (Q): CB 28.111 28.111 28.152 -0.041 RESID 72 (Q): H 7.662 7.662 7.670 -0.008 RESID 73 (L): N 120.880 120.880 119.830 1.050 RESID 73 (L): HA 4.044 4.044 4.069 -0.025 RESID 73 (L): C 178.992 178.992 179.306 -0.314 RESID 73 (L): CA 58.047 58.047 57.619 0.428 RESID 73 (L): CB 41.377 41.377 41.623 -0.246 RESID 73 (L): H 8.170 8.170 8.264 -0.094 RESID 74 (L): N 119.628 119.628 120.372 -0.744 RESID 74 (L): HA 3.952 3.952 3.989 -0.037 RESID 74 (L): C 179.088 179.088 178.774 0.314 RESID 74 (L): CA 57.774 57.774 57.480 0.294 RESID 74 (L): CB 41.067 41.067 40.846 0.222 RESID 74 (L): H 8.396 8.396 7.616 0.780 RESID 75 (E): N 119.588 119.588 119.860 -0.272 RESID 75 (E): HA 4.045 4.045 3.910 0.135 RESID 75 (E): C 179.772 179.772 178.610 1.162 RESID 75 (E): CA 59.261 59.261 59.856 -0.595 RESID 75 (E): CB 28.867 28.867 29.488 -0.621 RESID 75 (E): H 7.622 7.622 8.129 -0.507 RESID 76 (E): N 118.750 118.750 118.531 0.219 RESID 76 (E): HA 4.089 4.089 4.075 0.014 RESID 76 (E): C 180.103 180.103 179.374 0.729 RESID 76 (E): CA 59.109 59.109 59.139 -0.030 RESID 76 (E): CB 29.365 29.365 29.423 -0.058 RESID 76 (E): H 8.127 8.127 8.016 0.111 RESID 77 (I): N 121.044 121.044 119.401 1.643 RESID 77 (I): HA 3.824 3.824 3.793 0.031 RESID 77 (I): C 177.219 177.219 177.735 -0.516 RESID 77 (I): CA 64.546 64.546 64.812 -0.266 RESID 77 (I): CB 37.147 37.147 37.997 -0.850 RESID 77 (I): H 8.715 8.715 7.616 1.099 RESID 78 (E): N 121.847 121.847 120.706 1.141 RESID 78 (E): HA 4.042 4.042 3.908 0.134 RESID 78 (E): C 179.644 179.644 178.814 0.830 RESID 78 (E): CA 59.486 59.486 60.132 -0.646 RESID 78 (E): CB 28.986 28.986 29.513 -0.527 RESID 78 (E): H 8.161 8.161 8.105 0.056 RESID 79 (K): N 118.842 118.842 118.229 0.613 RESID 79 (K): HA 3.962 3.962 4.084 -0.122 RESID 79 (K): C 179.729 179.729 179.292 0.437 RESID 79 (K): CA 59.741 59.741 59.343 0.399 RESID 79 (K): CB 32.430 32.430 31.954 0.476 RESID 79 (K): H 7.756 7.756 7.934 -0.178 RESID 80 (L): N 120.440 120.440 119.408 1.032 RESID 80 (L): HA 4.053 4.053 4.204 -0.151 RESID 80 (L): C 178.939 178.939 179.084 -0.145 RESID 80 (L): CA 57.955 57.955 56.985 0.970 RESID 80 (L): CB 41.676 41.676 41.678 -0.002 RESID 80 (L): H 7.805 7.805 7.335 0.470 RESID 81 (L): N 119.519 119.519 121.310 -1.791 RESID 81 (L): HA 3.955 3.955 4.070 -0.115 RESID 81 (L): C 179.366 179.366 178.274 1.092 RESID 81 (L): CA 57.776 57.776 57.897 -0.121 RESID 81 (L): CB 41.617 41.617 41.572 0.045 RESID 81 (L): H 8.423 8.423 8.334 0.089 RESID 82 (K): N 119.070 119.070 119.357 -0.287 RESID 82 (K): HA 4.131 4.131 3.986 0.145 RESID 82 (K): C 179.237 179.237 178.811 0.426 RESID 82 (K): CA 58.872 58.872 59.320 -0.448 RESID 82 (K): CB 32.212 32.212 32.312 -0.100 RESID 82 (K): H 7.804 7.804 7.995 -0.191 RESID 83 (K): N 119.647 119.647 118.068 1.579 RESID 83 (K): HA 4.241 4.241 4.124 0.117 RESID 83 (K): C 178.234 178.234 178.335 -0.101 RESID 83 (K): CA 57.328 57.328 58.373 -1.046 RESID 83 (K): CB 32.189 32.189 32.381 -0.192 RESID 83 (K): H 7.737 7.737 7.561 0.176 RESID 84 (A): N 122.121 122.121 119.314 2.807 RESID 84 (A): HA 4.070 4.070 4.296 -0.226 RESID 84 (A): C 179.003 179.003 177.801 1.202 RESID 84 (A): CA 53.922 53.922 52.700 1.222 RESID 84 (A): CB 18.175 18.175 19.890 -1.715 RESID 84 (A): H 8.259 8.259 7.851 0.408 RESID 85 (G): N 105.518 105.518 108.262 -2.744 RESID 85 (G): C 174.759 174.759 174.482 0.277 RESID 85 (G): CA 45.737 45.737 44.452 1.285 RESID 85 (G): H 8.191 8.191 7.902 0.289 RESID 86 (S): N 114.680 114.680 123.027 -8.347 RESID 86 (S): HA 4.512 4.512 4.496 0.016 RESID 86 (S): C 174.452 174.452 174.900 -0.448 RESID 86 (S): CA 58.641 58.641 58.987 -0.346 RESID 86 (S): CB 63.751 63.751 63.745 0.006 RESID 86 (S): H 7.884 7.884 8.628 -0.744 RESID 87 (L): N 122.300 122.300 125.149 -2.849 RESID 87 (L): HA 4.332 4.332 4.064 0.268 RESID 87 (L): C 176.845 176.845 174.983 1.862 RESID 87 (L): CA 54.992 54.992 55.345 -0.353 RESID 87 (L): CB 41.924 41.924 41.471 0.453 RESID 87 (L): H 7.806 7.806 8.837 -1.031 RESID 88 (V): N 120.869 120.869 114.848 6.021 RESID 88 (V): HA 4.387 4.387 3.854 0.533 RESID 88 (V): C 174.367 174.367 174.874 -0.507 RESID 88 (V): CA 59.756 59.756 62.755 -2.999 RESID 88 (V): CB 32.378 32.378 31.006 1.372 RESID 88 (V): H 7.849 7.849 7.715 0.134 RESID 89 (P): HA 4.412 4.412 4.296 0.116 RESID 89 (P): C 176.898 176.898 176.926 -0.028 RESID 89 (P): CA 62.929 62.929 64.616 -1.687 RESID 89 (P): CB 31.926 31.926 32.250 -0.324 RESID 90 (R): N 121.893 121.893 118.386 3.507 RESID 90 (R): HA 4.291 4.291 4.474 -0.183 RESID 90 (R): C 177.081 177.081 176.307 0.774 RESID 90 (R): CA 56.325 56.325 55.808 0.517 RESID 90 (R): CB 30.554 30.554 31.597 -1.043 RESID 90 (R): H 8.528 8.528 7.772 0.756 RESID 91 (G): N 109.932 109.932 109.034 0.898 RESID 91 (G): C 174.324 174.324 174.705 -0.381 RESID 91 (G): CA 45.293 45.293 45.233 0.060 RESID 91 (G): H 8.551 8.551 8.890 -0.339 RESID 92 (S): N 115.612 115.612 114.495 1.117 RESID 92 (S): HA 4.407 4.407 4.450 -0.043 RESID 92 (S): C 174.463 174.463 174.428 0.035 RESID 92 (S): CA 58.310 58.310 57.949 0.361 RESID 92 (S): CB 63.616 63.616 64.163 -0.547 RESID 92 (S): H 8.183 8.183 8.120 0.063 RESID 93 (Y): N 122.140 122.140 124.337 -2.197 RESID 93 (Y): HA 4.506 4.506 4.700 -0.194 RESID 93 (Y): C 175.659 175.659 174.164 1.495 RESID 93 (Y): CA 58.105 58.105 57.803 0.302 RESID 93 (Y): CB 38.291 38.291 38.539 -0.248 RESID 93 (Y): H 8.206 8.206 8.136 0.070 RESID 94 (L): N 123.025 123.025 128.779 -5.754 RESID 94 (L): HA 4.199 4.199 4.532 -0.333 RESID 94 (L): C 177.037 177.037 176.438 0.599 RESID 94 (L): CA 54.945 54.945 54.439 0.506 RESID 94 (L): CB 42.166 42.166 42.862 -0.696 RESID 94 (L): H 8.007 8.007 8.406 -0.399 RESID 95 (E): N 120.848 120.848 127.506 -6.658 RESID 95 (E): HA 4.116 4.116 4.395 -0.279 RESID 95 (E): C 176.268 176.268 175.642 0.626 RESID 95 (E): CA 56.713 56.713 56.764 -0.051 RESID 95 (E): CB 30.046 30.046 29.853 0.193 RESID 95 (E): H 8.141 8.141 8.845 -0.704 RESID 96 (H): N 119.288 119.288 125.943 -6.655 RESID 96 (H): HA 4.570 4.570 4.889 -0.319 RESID 96 (H): C 174.100 174.100 173.795 0.305 RESID 96 (H): CA 55.839 55.839 56.642 -0.802 RESID 96 (H): CB 30.404 30.404 30.185 0.219 RESID 96 (H): H 8.144 8.144 8.644 -0.500 RESID 97 (H): N 125.622 125.622 124.031 1.591 RESID 97 (H): C 179.480 179.480 173.517 5.963 RESID 97 (H): CA 57.447 57.447 56.115 1.332 RESID 97 (H): CB 30.754 30.754 30.942 -0.188 RESID 97 (H): H 8.017 8.017 8.437 -0.420 N HA C CA CB H RESID 3 (E): 3.262 -0.302 0.102 1.643 -0.474 0.751 RESID 4 (E): -1.506 -0.074 -0.245 -0.226 -0.156 0.485 RESID 5 (R): 0.913 -0.154 -1.184 -0.238 0.157 -0.494 RESID 6 (K): -0.297 -0.069 -0.032 0.296 0.351 -0.172 RESID 7 (K): -2.206 0.006 0.452 0.102 0.046 0.140 RESID 8 (L): -0.291 -0.009 -0.536 -0.455 0.161 -0.093 RESID 9 (L): 1.616 0.010 0.030 0.527 -0.457 0.111 RESID 10 (E): -1.474 0.127 0.941 -0.385 -0.266 0.117 RESID 11 (K): -0.077 0.027 -0.076 0.430 0.040 -0.088 RESID 12 (L): 0.246 0.042 -0.373 -0.925 -0.132 0.776 RESID 13 (E): -1.068 -0.031 -0.630 0.459 0.025 0.814 RESID 14 (K): -2.019 0.083 0.362 -0.399 -0.115 0.111 RESID 15 (I): -0.462 0.099 -0.233 0.187 0.447 0.377 RESID 16 (L): -1.277 0.049 0.999 -0.999 0.096 0.230 RESID 17 (D): 0.795 -0.101 -0.942 -0.082 -0.154 0.603 RESID 18 (E): -0.592 -0.011 0.251 0.193 -0.328 -0.215 RESID 19 (V): -0.224 -0.088 -0.651 -1.116 0.518 -0.087 RESID 20 (T): -0.502 -0.157 -0.364 -0.493 0.078 0.016 RESID 21 (D): -0.249 -0.090 -0.898 -0.392 -0.295 0.132 RESID 22 (G): -0.044 ----- -0.257 -0.025 ----- 0.165 RESID 23 (A): -0.270 0.077 -0.878 -0.156 -1.038 0.092 RESID 24 (P): ----- 0.073 0.237 -0.424 -0.125 ----- RESID 25 (D): 0.477 0.062 0.139 -0.336 -0.223 0.030 RESID 26 (E): -0.017 0.010 -0.257 0.968 -0.856 0.809 RESID 27 (A): -1.616 0.169 -1.104 -0.895 1.329 -0.242 RESID 28 (R): -0.523 -0.246 -0.226 0.716 -0.649 -0.251 RESID 29 (E): -0.204 -0.063 0.065 0.407 0.079 0.370 RESID 30 (R): 0.175 0.010 0.573 0.132 0.172 0.095 RESID 31 (I): 2.451 -0.069 -1.069 -0.804 -0.616 0.913 RESID 32 (E): 0.575 0.022 0.600 -0.069 0.244 0.459 RESID 33 (K): -0.220 -0.038 -0.807 0.226 -0.540 0.396 RESID 34 (L): -0.366 -0.242 0.036 0.423 0.011 0.246 RESID 35 (A): -1.446 -0.161 -0.019 -0.229 0.149 0.240 RESID 36 (K): -0.633 -0.080 -0.224 -0.286 -0.227 0.049 RESID 37 (D): 0.728 -0.140 0.424 -0.254 -0.724 0.596 RESID 38 (V): -1.144 0.044 -0.573 -0.982 -0.274 0.236 RESID 39 (K): -0.126 -0.148 -0.314 0.074 0.222 0.382 RESID 40 (D): -1.899 0.091 -0.606 -1.240 0.046 0.127 RESID 41 (E): 1.672 -0.361 -0.538 0.239 0.278 0.361 RESID 42 (L): 1.023 0.042 -0.462 -0.277 0.553 0.085 RESID 43 (E): -0.636 -0.127 0.807 0.907 -0.857 0.170 RESID 44 (E): 0.767 -0.073 1.701 0.902 -1.223 0.325 RESID 45 (G): -0.725 ----- 0.249 0.435 ----- -0.374 RESID 46 (D): -2.476 -0.212 1.134 -0.244 -0.707 -0.169 RESID 47 (A): -3.332 -0.050 -0.458 -0.030 -0.360 -0.028 RESID 48 (K): -1.754 -0.189 -0.834 0.981 -0.083 0.230 RESID 49 (N): -1.795 -0.190 0.061 -0.136 -0.043 -0.339 RESID 50 (M): 0.836 0.017 -0.022 0.081 0.651 0.644 RESID 51 (I): 0.244 0.022 -0.471 -0.010 0.166 0.765 RESID 52 (E): 0.602 -0.115 -0.973 0.409 -0.178 0.559 RESID 53 (K): -0.438 -0.036 0.143 0.760 -0.075 -0.401 RESID 54 (F): -0.357 -0.166 -0.209 0.462 -0.120 -0.350 RESID 55 (R): 0.734 -0.100 0.262 0.219 2.311 0.755 RESID 56 (D): 1.298 -0.072 1.280 -0.258 -1.010 0.380 RESID 57 (E): 0.350 0.000 0.940 0.100 0.037 0.020 RESID 58 (M): 1.432 0.145 -0.117 -0.966 -0.460 0.449 RESID 59 (E): 0.004 0.019 0.334 -0.047 -0.181 0.756 RESID 60 (Q): -1.353 -0.053 -0.591 -0.707 -0.537 -0.067 RESID 61 (M): 1.490 -0.330 -0.317 0.362 -0.415 0.098 RESID 62 (Y): -2.595 -0.133 -0.784 -0.733 -0.226 0.057 RESID 63 (K): -0.651 -0.155 0.624 1.296 -0.229 0.115 RESID 64 (D): -2.083 -0.030 0.088 -0.458 -0.137 -0.015 RESID 65 (A): -0.108 -0.101 5.398 0.547 -1.641 -0.106 RESID 66 (P): ----- -0.357 ----- 2.054 1.344 ----- RESID 67 (N): ----- -0.170 ----- 4.853 4.112 ----- RESID 68 (A): ----- 0.395 1.372 0.092 1.782 ----- RESID 69 (V): -1.258 -0.001 1.449 0.353 -0.106 -0.200 RESID 70 (M): 0.542 0.237 0.061 -1.532 -0.296 0.454 RESID 71 (E): -0.182 -0.105 0.340 0.040 0.365 0.279 RESID 72 (Q): -1.134 0.042 -0.109 -0.122 -0.041 -0.008 RESID 73 (L): 1.050 -0.025 -0.314 0.428 -0.246 -0.094 RESID 74 (L): -0.744 -0.037 0.314 0.294 0.222 0.780 RESID 75 (E): -0.272 0.135 1.162 -0.595 -0.621 -0.507 RESID 76 (E): 0.219 0.014 0.729 -0.030 -0.058 0.111 RESID 77 (I): 1.643 0.031 -0.516 -0.266 -0.850 1.099 RESID 78 (E): 1.141 0.134 0.830 -0.646 -0.527 0.056 RESID 79 (K): 0.613 -0.122 0.437 0.399 0.476 -0.178 RESID 80 (L): 1.032 -0.151 -0.145 0.970 -0.002 0.470 RESID 81 (L): -1.791 -0.115 1.092 -0.121 0.045 0.089 RESID 82 (K): -0.287 0.145 0.426 -0.448 -0.100 -0.191 RESID 83 (K): 1.579 0.117 -0.101 -1.046 -0.192 0.176 RESID 84 (A): 2.807 -0.226 1.202 1.222 -1.715 0.408 RESID 85 (G): -2.744 ----- 0.277 1.285 ----- 0.289 RESID 86 (S): -8.347 0.016 -0.448 -0.346 0.006 -0.744 RESID 87 (L): -2.849 0.268 1.862 -0.353 0.453 -1.031 RESID 88 (V): 6.021 0.533 -0.507 -2.999 1.372 0.134 RESID 89 (P): ----- 0.116 -0.028 -1.687 -0.324 ----- RESID 90 (R): 3.507 -0.183 0.774 0.517 -1.043 0.756 RESID 91 (G): 0.898 ----- -0.381 0.060 ----- -0.339 RESID 92 (S): 1.117 -0.043 0.035 0.361 -0.547 0.063 RESID 93 (Y): -2.197 -0.194 1.495 0.302 -0.248 0.070 RESID 94 (L): -5.754 -0.333 0.599 0.506 -0.696 -0.399 RESID 95 (E): -6.658 -0.279 0.626 -0.051 0.193 -0.704 RESID 96 (H): -6.655 -0.319 0.305 -0.802 0.219 -0.500 RESID 97 (H): 1.591 ----- 5.963 1.332 -0.188 -0.420 DATA CS_STAT_INFO N RMS: 2.079 ppm Count: 90 Average Difference: 0.383 +/- 2.055 ppm DATA CS_STAT_INFO HA RMS: 0.169 ppm Count: 99 Average Difference: 0.025 +/- 0.168 ppm DATA CS_STAT_INFO C RMS: 1.090 ppm Count: 94 Average Difference: -0.223 +/- 1.073 ppm DATA CS_STAT_INFO CA RMS: 0.882 ppm Count: 96 Average Difference: -0.037 +/- 0.886 ppm DATA CS_STAT_INFO CB RMS: 0.752 ppm Count: 92 Average Difference: 0.063 +/- 0.754 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 90 Average Difference: -0.134 +/- 0.403 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.316 4.316 4.352 -0.036 RESID 2 (Q): C 177.028 177.028 176.758 0.270 RESID 2 (Q): CA 56.800 56.800 56.031 0.769 RESID 2 (Q): CB 28.884 28.884 30.346 -1.462 RESID 3 (E): N 123.654 123.654 125.965 -2.311 RESID 3 (E): HA 4.077 4.077 3.935 0.142 RESID 3 (E): C 177.945 177.945 178.402 -0.457 RESID 3 (E): CA 59.110 59.110 59.777 -0.667 RESID 3 (E): CB 29.343 29.343 29.743 -0.400 RESID 3 (E): H 8.995 8.995 9.035 -0.040 RESID 4 (E): N 119.237 119.237 118.768 0.469 RESID 4 (E): HA 4.069 4.069 4.064 0.005 RESID 4 (E): C 178.815 178.815 178.964 -0.149 RESID 4 (E): CA 59.152 59.152 59.515 -0.363 RESID 4 (E): CB 29.218 29.218 29.019 0.199 RESID 4 (E): H 8.837 8.837 8.618 0.219 RESID 5 (R): N 120.052 120.052 118.964 1.088 RESID 5 (R): HA 3.951 3.951 4.109 -0.158 RESID 5 (R): C 177.324 177.324 178.874 -1.550 RESID 5 (R): CA 59.241 59.241 58.588 0.653 RESID 5 (R): CB 29.981 29.981 29.750 0.231 RESID 5 (R): H 7.884 7.884 8.173 -0.289 RESID 6 (K): N 119.327 119.327 118.862 0.465 RESID 6 (K): HA 3.980 3.980 4.107 -0.127 RESID 6 (K): C 178.939 178.939 178.823 0.116 RESID 6 (K): CA 59.332 59.332 58.354 0.978 RESID 6 (K): CB 32.154 32.154 31.914 0.240 RESID 6 (K): H 7.998 7.998 7.794 0.204 RESID 7 (K): N 117.908 117.908 119.459 -1.551 RESID 7 (K): HA 4.096 4.096 4.186 -0.090 RESID 7 (K): C 179.332 179.332 179.011 0.321 RESID 7 (K): CA 58.767 58.767 57.254 1.513 RESID 7 (K): CB 32.297 32.297 31.738 0.559 RESID 7 (K): H 7.917 7.917 7.695 0.222 RESID 8 (L): N 120.724 120.724 120.105 0.619 RESID 8 (L): HA 4.049 4.049 4.107 -0.058 RESID 8 (L): C 178.490 178.490 178.770 -0.280 RESID 8 (L): CA 57.689 57.689 57.458 0.231 RESID 8 (L): CB 41.605 41.605 40.976 0.629 RESID 8 (L): H 7.686 7.686 7.971 -0.285 RESID 9 (L): N 118.886 118.886 118.320 0.566 RESID 9 (L): HA 3.938 3.938 3.943 -0.005 RESID 9 (L): C 178.981 178.981 179.067 -0.086 RESID 9 (L): CA 57.958 57.958 57.765 0.193 RESID 9 (L): CB 40.842 40.842 41.251 -0.409 RESID 9 (L): H 8.158 8.158 7.425 0.733 RESID 10 (E): N 119.000 119.000 119.198 -0.198 RESID 10 (E): HA 4.052 4.052 4.332 -0.280 RESID 10 (E): C 179.601 179.601 178.874 0.727 RESID 10 (E): CA 59.278 59.278 58.625 0.653 RESID 10 (E): CB 29.286 29.286 29.327 -0.041 RESID 10 (E): H 8.069 8.069 7.720 0.349 RESID 11 (K): N 119.446 119.446 120.908 -1.462 RESID 11 (K): HA 4.083 4.083 4.076 0.007 RESID 11 (K): C 178.971 178.971 178.722 0.249 RESID 11 (K): CA 58.772 58.772 58.783 -0.011 RESID 11 (K): CB 31.996 31.996 31.961 0.035 RESID 11 (K): H 7.676 7.676 7.607 0.069 RESID 12 (L): N 120.017 120.017 119.632 0.385 RESID 12 (L): HA 3.884 3.884 3.884 0.000 RESID 12 (L): C 177.977 177.977 178.811 -0.834 RESID 12 (L): CA 57.725 57.725 58.220 -0.495 RESID 12 (L): CB 41.577 41.577 40.989 0.588 RESID 12 (L): H 8.378 8.378 7.679 0.699 RESID 13 (E): N 117.914 117.914 117.262 0.652 RESID 13 (E): HA 3.696 3.696 3.920 -0.224 RESID 13 (E): C 177.934 177.934 179.333 -1.399 RESID 13 (E): CA 60.116 60.116 59.184 0.932 RESID 13 (E): CB 29.398 29.398 29.146 0.252 RESID 13 (E): H 8.458 8.458 7.693 0.765 RESID 14 (K): N 117.629 117.629 119.497 -1.868 RESID 14 (K): HA 4.135 4.135 4.112 0.023 RESID 14 (K): C 179.227 179.227 178.544 0.683 RESID 14 (K): CA 58.866 58.866 58.583 0.283 RESID 14 (K): CB 32.127 32.127 32.645 -0.519 RESID 14 (K): H 7.365 7.365 7.813 -0.448 RESID 15 (I): N 119.583 119.583 120.303 -0.720 RESID 15 (I): HA 3.777 3.777 3.749 0.028 RESID 15 (I): C 178.009 178.009 178.363 -0.354 RESID 15 (I): CA 64.889 64.889 65.036 -0.147 RESID 15 (I): CB 38.200 38.200 38.189 0.011 RESID 15 (I): H 7.726 7.726 7.805 -0.079 RESID 16 (L): N 118.601 118.601 118.702 -0.101 RESID 16 (L): HA 3.853 3.853 3.906 -0.053 RESID 16 (L): C 179.729 179.729 178.692 1.037 RESID 16 (L): CA 57.842 57.842 57.899 -0.057 RESID 16 (L): CB 40.637 40.637 40.550 0.087 RESID 16 (L): H 8.372 8.372 8.164 0.208 RESID 17 (D): N 120.008 120.008 118.462 1.546 RESID 17 (D): HA 4.336 4.336 4.326 0.010 RESID 17 (D): C 178.148 178.148 178.230 -0.082 RESID 17 (D): CA 57.289 57.289 57.386 -0.097 RESID 17 (D): CB 40.268 40.268 40.906 -0.638 RESID 17 (D): H 8.192 8.192 7.852 0.340 RESID 18 (E): N 119.362 119.362 118.966 0.396 RESID 18 (E): HA 4.151 4.151 4.112 0.039 RESID 18 (E): C 179.653 179.653 179.183 0.470 RESID 18 (E): CA 59.255 59.255 58.990 0.265 RESID 18 (E): CB 29.200 29.200 29.321 -0.121 RESID 18 (E): H 7.860 7.860 7.654 0.206 RESID 19 (V): N 118.483 118.483 118.268 0.215 RESID 19 (V): HA 3.826 3.826 3.878 -0.052 RESID 19 (V): C 177.496 177.496 177.806 -0.310 RESID 19 (V): CA 64.897 64.897 65.802 -0.905 RESID 19 (V): CB 31.809 31.809 31.173 0.636 RESID 19 (V): H 8.416 8.416 7.671 0.745 RESID 20 (T): N 112.904 112.904 112.511 0.393 RESID 20 (T): HA 3.856 3.856 4.057 -0.201 RESID 20 (T): C 175.894 175.894 176.783 -0.889 RESID 20 (T): CA 65.696 65.696 65.646 0.050 RESID 20 (T): CB 68.587 68.587 68.708 -0.121 RESID 20 (T): H 7.985 7.985 7.827 0.158 RESID 21 (D): N 120.510 120.510 121.630 -1.120 RESID 21 (D): HA 4.443 4.443 4.577 -0.134 RESID 21 (D): C 177.358 177.358 177.952 -0.594 RESID 21 (D): CA 56.368 56.368 56.098 0.270 RESID 21 (D): CB 40.873 40.873 40.928 -0.055 RESID 21 (D): H 7.935 7.935 7.709 0.226 RESID 22 (G): N 106.730 106.730 107.438 -0.708 RESID 22 (G): C 174.004 174.004 173.714 0.290 RESID 22 (G): CA 44.827 44.827 44.536 0.291 RESID 22 (G): H 7.939 7.939 7.845 0.094 RESID 23 (A): N 124.286 124.286 123.727 0.559 RESID 23 (A): HA 4.508 4.508 4.494 0.014 RESID 23 (A): C 174.921 174.921 176.838 -1.917 RESID 23 (A): CA 50.351 50.351 50.364 -0.013 RESID 23 (A): CB 17.504 17.504 18.314 -0.810 RESID 23 (A): H 7.531 7.531 7.169 0.362 RESID 24 (P): HA 4.563 4.563 4.172 0.391 RESID 24 (P): C 177.571 177.571 176.689 0.882 RESID 24 (P): CA 62.490 62.490 65.548 -3.058 RESID 24 (P): CB 32.098 32.098 32.202 -0.104 RESID 25 (D): N 122.828 122.828 113.106 9.722 RESID 25 (D): HA 4.255 4.255 4.552 -0.297 RESID 25 (D): C 178.298 178.298 176.079 2.219 RESID 25 (D): CA 58.063 58.063 54.730 3.333 RESID 25 (D): CB 40.517 40.517 40.378 0.139 RESID 25 (D): H 8.779 8.779 8.043 0.736 RESID 26 (E): N 117.055 117.055 120.695 -3.640 RESID 26 (E): HA 4.135 4.135 4.416 -0.281 RESID 26 (E): C 177.454 177.454 175.378 2.076 RESID 26 (E): CA 59.224 59.224 56.063 3.161 RESID 26 (E): CB 28.554 28.554 29.482 -0.928 RESID 26 (E): H 9.324 9.324 8.629 0.695 RESID 27 (A): N 120.789 120.789 120.303 0.486 RESID 27 (A): HA 4.411 4.411 4.571 -0.160 RESID 27 (A): C 178.065 178.065 178.162 -0.097 RESID 27 (A): CA 52.879 52.879 52.496 0.383 RESID 27 (A): CB 19.896 19.896 19.718 0.178 RESID 27 (A): H 7.474 7.474 7.893 -0.419 RESID 28 (R): N 118.872 118.872 120.547 -1.675 RESID 28 (R): HA 3.675 3.675 3.979 -0.304 RESID 28 (R): C 177.550 177.550 177.439 0.111 RESID 28 (R): CA 60.602 60.602 60.145 0.457 RESID 28 (R): CB 29.544 29.544 30.205 -0.661 RESID 28 (R): H 7.803 7.803 7.586 0.217 RESID 29 (E): N 117.512 117.512 118.628 -1.116 RESID 29 (E): HA 4.042 4.042 4.065 -0.023 RESID 29 (E): C 179.122 179.122 178.964 0.158 RESID 29 (E): CA 59.607 59.607 59.202 0.405 RESID 29 (E): CB 29.241 29.241 28.099 1.142 RESID 29 (E): H 8.490 8.490 8.864 -0.374 RESID 30 (R): N 119.240 119.240 119.741 -0.501 RESID 30 (R): HA 4.134 4.134 4.151 -0.017 RESID 30 (R): C 179.248 179.248 179.034 0.214 RESID 30 (R): CA 58.829 58.829 58.354 0.475 RESID 30 (R): CB 29.865 29.865 29.364 0.501 RESID 30 (R): H 7.789 7.789 7.675 0.114 RESID 31 (I): N 120.920 120.920 120.286 0.634 RESID 31 (I): HA 3.738 3.738 3.881 -0.143 RESID 31 (I): C 177.089 177.089 178.318 -1.229 RESID 31 (I): CA 63.818 63.818 65.203 -1.385 RESID 31 (I): CB 37.085 37.085 37.703 -0.618 RESID 31 (I): H 8.256 8.256 7.708 0.548 RESID 32 (E): N 120.281 120.281 120.112 0.169 RESID 32 (E): HA 3.936 3.936 3.941 -0.005 RESID 32 (E): C 179.429 179.429 178.751 0.678 RESID 32 (E): CA 59.559 59.559 59.791 -0.233 RESID 32 (E): CB 29.403 29.403 29.326 0.077 RESID 32 (E): H 8.697 8.697 8.584 0.113 RESID 33 (K): N 119.737 119.737 120.256 -0.519 RESID 33 (K): HA 4.058 4.058 4.094 -0.036 RESID 33 (K): C 178.159 178.159 179.154 -0.995 RESID 33 (K): CA 59.411 59.411 59.219 0.192 RESID 33 (K): CB 32.050 32.050 32.604 -0.554 RESID 33 (K): H 7.764 7.764 7.711 0.053 RESID 34 (L): N 120.133 120.133 120.183 -0.050 RESID 34 (L): HA 4.232 4.232 4.119 0.113 RESID 34 (L): C 178.629 178.629 177.940 0.689 RESID 34 (L): CA 57.507 57.507 57.556 -0.049 RESID 34 (L): CB 41.797 41.797 41.856 -0.059 RESID 34 (L): H 7.790 7.790 7.979 -0.189 RESID 35 (A): N 119.492 119.492 121.411 -1.919 RESID 35 (A): HA 3.768 3.768 3.854 -0.086 RESID 35 (A): C 179.297 179.297 179.385 -0.088 RESID 35 (A): CA 55.023 55.023 55.254 -0.231 RESID 35 (A): CB 18.191 18.191 18.002 0.189 RESID 35 (A): H 8.634 8.634 8.213 0.421 RESID 36 (K): N 118.470 118.470 118.857 -0.387 RESID 36 (K): HA 3.931 3.931 3.949 -0.018 RESID 36 (K): C 178.223 178.223 178.301 -0.078 RESID 36 (K): CA 59.195 59.195 59.596 -0.401 RESID 36 (K): CB 32.055 32.055 32.281 -0.226 RESID 36 (K): H 7.704 7.704 7.809 -0.105 RESID 37 (D): N 120.075 120.075 119.722 0.353 RESID 37 (D): HA 4.403 4.403 4.672 -0.269 RESID 37 (D): C 179.334 179.334 178.801 0.533 RESID 37 (D): CA 57.181 57.181 57.283 -0.102 RESID 37 (D): CB 39.977 39.977 41.075 -1.098 RESID 37 (D): H 8.203 8.203 7.816 0.387 RESID 38 (V): N 118.202 118.202 119.477 -1.275 RESID 38 (V): HA 3.623 3.623 3.622 0.001 RESID 38 (V): C 177.017 177.017 178.023 -1.006 RESID 38 (V): CA 65.668 65.668 66.110 -0.442 RESID 38 (V): CB 31.237 31.237 30.997 0.240 RESID 38 (V): H 8.215 8.215 8.164 0.051 RESID 39 (K): N 119.236 119.236 119.415 -0.179 RESID 39 (K): HA 3.810 3.810 3.931 -0.121 RESID 39 (K): C 178.575 178.575 178.986 -0.411 RESID 39 (K): CA 59.713 59.713 60.059 -0.346 RESID 39 (K): CB 32.091 32.091 32.041 0.050 RESID 39 (K): H 7.780 7.780 7.576 0.204 RESID 40 (D): N 118.227 118.227 119.049 -0.822 RESID 40 (D): HA 4.452 4.452 4.468 -0.016 RESID 40 (D): C 178.137 178.137 178.171 -0.034 RESID 40 (D): CA 56.423 56.423 56.805 -0.382 RESID 40 (D): CB 40.410 40.410 40.562 -0.152 RESID 40 (D): H 8.273 8.273 7.729 0.544 RESID 41 (E): N 119.896 119.896 118.662 1.234 RESID 41 (E): HA 4.231 4.231 4.219 0.012 RESID 41 (E): C 177.849 177.849 179.207 -1.358 RESID 41 (E): CA 57.385 57.385 57.888 -0.503 RESID 41 (E): CB 29.731 29.731 29.632 0.099 RESID 41 (E): H 7.875 7.875 7.734 0.141 RESID 42 (L): N 119.906 119.906 119.502 0.404 RESID 42 (L): HA 4.124 4.124 4.070 0.054 RESID 42 (L): C 178.276 178.276 178.019 0.257 RESID 42 (L): CA 56.713 56.713 57.550 -0.837 RESID 42 (L): CB 42.148 42.148 41.823 0.325 RESID 42 (L): H 7.952 7.952 7.997 -0.045 RESID 43 (E): N 117.735 117.735 118.836 -1.101 RESID 43 (E): HA 4.135 4.135 4.263 -0.128 RESID 43 (E): C 177.582 177.582 175.549 2.033 RESID 43 (E): CA 58.804 58.804 56.220 2.584 RESID 43 (E): CB 29.571 29.571 27.610 1.960 RESID 43 (E): H 8.020 8.020 7.640 0.380 RESID 44 (E): N 116.308 116.308 119.274 -2.966 RESID 44 (E): HA 4.416 4.416 3.976 0.440 RESID 44 (E): C 177.133 177.133 175.754 1.379 RESID 44 (E): CA 56.448 56.448 56.840 -0.392 RESID 44 (E): CB 31.114 31.114 28.865 2.249 RESID 44 (E): H 8.128 8.128 8.094 0.034 RESID 45 (G): N 109.450 109.450 107.223 2.227 RESID 45 (G): C 173.685 173.685 173.297 0.388 RESID 45 (G): CA 45.374 45.374 45.439 -0.065 RESID 45 (G): H 8.156 8.156 7.656 0.500 RESID 46 (D): N 120.995 120.995 119.955 1.040 RESID 46 (D): HA 4.688 4.688 4.642 0.046 RESID 46 (D): C 176.375 176.375 175.237 1.138 RESID 46 (D): CA 53.625 53.625 54.244 -0.619 RESID 46 (D): CB 41.207 41.207 41.751 -0.544 RESID 46 (D): H 8.467 8.467 8.074 0.393 RESID 47 (A): N 124.626 124.626 127.680 -3.054 RESID 47 (A): HA 4.123 4.123 4.027 0.096 RESID 47 (A): C 178.084 178.084 178.113 -0.029 RESID 47 (A): CA 53.941 53.941 54.734 -0.793 RESID 47 (A): CB 18.984 18.984 19.108 -0.124 RESID 47 (A): H 8.483 8.483 8.569 -0.086 RESID 48 (K): N 118.214 118.214 119.164 -0.950 RESID 48 (K): HA 3.801 3.801 3.930 -0.129 RESID 48 (K): C 177.582 177.582 178.303 -0.721 RESID 48 (K): CA 60.112 60.112 59.671 0.441 RESID 48 (K): CB 32.160 32.160 32.108 0.052 RESID 48 (K): H 8.349 8.349 7.986 0.363 RESID 49 (N): N 116.387 116.387 117.986 -1.599 RESID 49 (N): HA 4.508 4.508 4.661 -0.153 RESID 49 (N): C 177.753 177.753 177.788 -0.035 RESID 49 (N): CA 55.981 55.981 56.110 -0.129 RESID 49 (N): CB 38.365 38.365 38.429 -0.064 RESID 49 (N): H 8.184 8.184 8.081 0.103 RESID 50 (M): N 118.627 118.627 117.977 0.650 RESID 50 (M): HA 4.335 4.335 4.264 0.071 RESID 50 (M): C 178.683 178.683 178.798 -0.115 RESID 50 (M): CA 57.203 57.203 57.752 -0.548 RESID 50 (M): CB 32.289 32.289 31.926 0.363 RESID 50 (M): H 8.189 8.189 7.514 0.674 RESID 51 (I): N 120.778 120.778 120.636 0.142 RESID 51 (I): HA 3.693 3.693 3.662 0.031 RESID 51 (I): C 177.667 177.667 177.964 -0.297 RESID 51 (I): CA 65.364 65.364 65.381 -0.017 RESID 51 (I): CB 37.284 37.284 37.317 -0.033 RESID 51 (I): H 8.475 8.475 7.851 0.624 RESID 52 (E): N 120.715 120.715 119.954 0.761 RESID 52 (E): HA 3.839 3.839 3.915 -0.076 RESID 52 (E): C 178.201 178.201 179.320 -1.119 RESID 52 (E): CA 60.127 60.127 59.879 0.248 RESID 52 (E): CB 29.246 29.246 29.427 -0.181 RESID 52 (E): H 8.372 8.372 8.121 0.251 RESID 53 (K): N 118.426 118.426 117.439 0.987 RESID 53 (K): HA 4.130 4.130 4.216 -0.086 RESID 53 (K): C 179.163 179.163 178.502 0.661 RESID 53 (K): CA 59.087 59.087 57.069 2.018 RESID 53 (K): CB 32.150 32.150 31.804 0.346 RESID 53 (K): H 7.766 7.766 8.093 -0.327 RESID 54 (F): N 120.522 120.522 121.939 -1.417 RESID 54 (F): HA 4.102 4.102 4.216 -0.114 RESID 54 (F): C 176.920 176.920 176.689 0.231 RESID 54 (F): CA 61.537 61.537 61.401 0.136 RESID 54 (F): CB 39.412 39.412 39.062 0.350 RESID 54 (F): H 7.990 7.990 7.932 0.058 RESID 55 (R): N 120.870 120.870 119.772 1.098 RESID 55 (R): HA 3.826 3.826 3.886 -0.060 RESID 55 (R): C 178.383 178.383 178.123 0.260 RESID 55 (R): CA 59.960 59.960 58.856 1.104 RESID 55 (R): CB 32.115 32.115 29.375 2.740 RESID 55 (R): H 8.774 8.774 7.885 0.889 RESID 56 (D): N 119.776 119.776 119.196 0.580 RESID 56 (D): HA 4.327 4.327 4.287 0.040 RESID 56 (D): C 179.398 179.398 178.610 0.788 RESID 56 (D): CA 57.556 57.556 57.549 0.007 RESID 56 (D): CB 39.817 39.817 40.109 -0.292 RESID 56 (D): H 8.491 8.491 7.763 0.728 RESID 57 (E): N 120.418 120.418 119.259 1.159 RESID 57 (E): HA 4.053 4.053 3.999 0.054 RESID 57 (E): C 179.708 179.708 178.948 0.760 RESID 57 (E): CA 58.894 58.894 58.731 0.163 RESID 57 (E): CB 29.376 29.376 29.271 0.105 RESID 57 (E): H 7.894 7.894 7.855 0.039 RESID 58 (M): N 119.674 119.674 117.723 1.951 RESID 58 (M): HA 4.090 4.090 4.022 0.068 RESID 58 (M): C 178.137 178.137 178.490 -0.353 RESID 58 (M): CA 58.568 58.568 57.002 1.566 RESID 58 (M): CB 31.846 31.846 31.295 0.551 RESID 58 (M): H 8.352 8.352 8.063 0.289 RESID 59 (E): N 119.770 119.770 120.135 -0.365 RESID 59 (E): HA 3.950 3.950 3.944 0.006 RESID 59 (E): C 178.939 178.939 178.864 0.075 RESID 59 (E): CA 59.744 59.744 59.673 0.071 RESID 59 (E): CB 29.177 29.177 29.370 -0.194 RESID 59 (E): H 8.717 8.717 8.031 0.686 RESID 60 (Q): N 117.895 117.895 118.679 -0.784 RESID 60 (Q): HA 3.971 3.971 4.015 -0.044 RESID 60 (Q): C 178.052 178.052 178.969 -0.917 RESID 60 (Q): CA 58.254 58.254 58.761 -0.507 RESID 60 (Q): CB 28.118 28.118 28.839 -0.721 RESID 60 (Q): H 7.613 7.613 7.573 0.040 RESID 61 (M): N 118.464 118.464 117.954 0.510 RESID 61 (M): HA 4.080 4.080 4.129 -0.049 RESID 61 (M): C 178.545 178.545 178.515 0.030 RESID 61 (M): CA 58.972 58.972 58.883 0.089 RESID 61 (M): CB 32.309 32.309 32.766 -0.457 RESID 61 (M): H 7.943 7.943 7.967 -0.024 RESID 62 (Y): N 119.118 119.118 120.530 -1.412 RESID 62 (Y): HA 4.160 4.160 4.217 -0.057 RESID 62 (Y): C 176.118 176.118 176.568 -0.450 RESID 62 (Y): CA 60.251 60.251 60.877 -0.626 RESID 62 (Y): CB 38.389 38.389 38.495 -0.106 RESID 62 (Y): H 8.313 8.313 8.030 0.283 RESID 63 (K): N 117.899 117.899 117.979 -0.080 RESID 63 (K): HA 3.796 3.796 3.782 0.014 RESID 63 (K): C 178.470 178.470 176.965 1.505 RESID 63 (K): CA 58.802 58.802 57.917 0.885 RESID 63 (K): CB 32.018 32.018 32.394 -0.376 RESID 63 (K): H 7.806 7.806 7.784 0.022 RESID 64 (D): N 116.931 116.931 118.835 -1.904 RESID 64 (D): HA 4.485 4.485 4.491 -0.006 RESID 64 (D): C 176.460 176.460 175.780 0.680 RESID 64 (D): CA 55.640 55.640 55.289 0.351 RESID 64 (D): CB 41.196 41.196 41.844 -0.648 RESID 64 (D): H 7.771 7.771 7.754 0.017 RESID 65 (A): N 121.417 121.417 121.155 0.262 RESID 65 (A): HA 4.592 4.592 4.657 -0.065 RESID 65 (A): C 180.460 180.460 174.604 5.856 RESID 65 (A): CA 50.223 50.223 49.978 0.245 RESID 65 (A): CB 18.275 18.275 20.232 -1.957 RESID 65 (A): H 7.536 7.536 7.527 0.009 RESID 66 (P): HA 3.972 3.972 4.616 -0.644 RESID 66 (P): CA 64.059 64.059 62.243 1.816 RESID 66 (P): CB 31.377 31.377 31.524 -0.147 RESID 67 (N): HA 4.450 4.450 4.689 -0.239 RESID 67 (N): CA 56.342 56.342 51.478 4.864 RESID 67 (N): CB 40.583 40.583 38.270 2.313 RESID 68 (A): HA 4.287 4.287 3.885 0.402 RESID 68 (A): C 180.039 180.039 177.803 2.236 RESID 68 (A): CA 54.958 54.958 54.137 0.821 RESID 68 (A): CB 18.837 18.837 17.359 1.478 RESID 69 (V): N 119.699 119.699 120.304 -0.605 RESID 69 (V): HA 3.809 3.809 3.655 0.154 RESID 69 (V): C 178.578 178.578 177.167 1.411 RESID 69 (V): CA 65.910 65.910 65.380 0.530 RESID 69 (V): CB 31.321 31.321 31.809 -0.489 RESID 69 (V): H 7.968 7.968 7.708 0.260 RESID 70 (M): N 119.158 119.158 119.366 -0.208 RESID 70 (M): HA 4.411 4.411 4.044 0.367 RESID 70 (M): C 177.858 177.858 177.532 0.326 RESID 70 (M): CA 56.540 56.540 58.408 -1.868 RESID 70 (M): CB 31.927 31.927 32.148 -0.221 RESID 70 (M): H 8.195 8.195 8.311 -0.116 RESID 71 (E): N 119.109 119.109 118.192 0.917 RESID 71 (E): HA 3.522 3.522 3.418 0.103 RESID 71 (E): C 178.949 178.949 178.521 0.428 RESID 71 (E): CA 59.801 59.801 59.390 0.411 RESID 71 (E): CB 29.687 29.687 29.010 0.677 RESID 71 (E): H 8.122 8.122 7.929 0.193 RESID 72 (Q): N 118.471 118.471 118.552 -0.081 RESID 72 (Q): HA 4.122 4.122 4.030 0.092 RESID 72 (Q): C 178.597 178.597 178.131 0.466 RESID 72 (Q): CA 58.515 58.515 58.919 -0.404 RESID 72 (Q): CB 28.111 28.111 28.503 -0.392 RESID 72 (Q): H 7.662 7.662 7.598 0.064 RESID 73 (L): N 120.880 120.880 119.460 1.420 RESID 73 (L): HA 4.044 4.044 4.181 -0.137 RESID 73 (L): C 178.992 178.992 179.352 -0.360 RESID 73 (L): CA 58.047 58.047 56.400 1.647 RESID 73 (L): CB 41.377 41.377 40.797 0.580 RESID 73 (L): H 8.170 8.170 7.490 0.680 RESID 74 (L): N 119.628 119.628 120.858 -1.230 RESID 74 (L): HA 3.952 3.952 3.777 0.175 RESID 74 (L): C 179.088 179.088 179.247 -0.159 RESID 74 (L): CA 57.774 57.774 58.454 -0.680 RESID 74 (L): CB 41.067 41.067 40.433 0.634 RESID 74 (L): H 8.396 8.396 7.510 0.886 RESID 75 (E): N 119.588 119.588 118.148 1.440 RESID 75 (E): HA 4.045 4.045 3.940 0.105 RESID 75 (E): C 179.772 179.772 178.712 1.060 RESID 75 (E): CA 59.261 59.261 59.394 -0.133 RESID 75 (E): CB 28.867 28.867 29.564 -0.697 RESID 75 (E): H 7.622 7.622 7.612 0.010 RESID 76 (E): N 118.750 118.750 118.449 0.301 RESID 76 (E): HA 4.089 4.089 4.156 -0.067 RESID 76 (E): C 180.103 180.103 179.168 0.935 RESID 76 (E): CA 59.109 59.109 58.238 0.871 RESID 76 (E): CB 29.365 29.365 29.318 0.047 RESID 76 (E): H 8.127 8.127 7.489 0.638 RESID 77 (I): N 121.044 121.044 120.414 0.630 RESID 77 (I): HA 3.824 3.824 3.754 0.070 RESID 77 (I): C 177.219 177.219 177.598 -0.379 RESID 77 (I): CA 64.546 64.546 65.335 -0.790 RESID 77 (I): CB 37.147 37.147 37.645 -0.499 RESID 77 (I): H 8.715 8.715 8.132 0.583 RESID 78 (E): N 121.847 121.847 121.138 0.709 RESID 78 (E): HA 4.042 4.042 3.923 0.119 RESID 78 (E): C 179.644 179.644 178.824 0.820 RESID 78 (E): CA 59.486 59.486 60.140 -0.654 RESID 78 (E): CB 28.986 28.986 29.439 -0.453 RESID 78 (E): H 8.161 8.161 7.740 0.421 RESID 79 (K): N 118.842 118.842 118.737 0.105 RESID 79 (K): HA 3.962 3.962 4.062 -0.100 RESID 79 (K): C 179.729 179.729 179.238 0.491 RESID 79 (K): CA 59.741 59.741 58.674 1.067 RESID 79 (K): CB 32.430 32.430 31.902 0.528 RESID 79 (K): H 7.756 7.756 7.624 0.132 RESID 80 (L): N 120.440 120.440 120.736 -0.296 RESID 80 (L): HA 4.053 4.053 4.034 0.019 RESID 80 (L): C 178.939 178.939 178.711 0.228 RESID 80 (L): CA 57.955 57.955 57.813 0.142 RESID 80 (L): CB 41.676 41.676 41.994 -0.318 RESID 80 (L): H 7.805 7.805 7.738 0.067 RESID 81 (L): N 119.519 119.519 119.120 0.399 RESID 81 (L): HA 3.955 3.955 3.845 0.110 RESID 81 (L): C 179.366 179.366 179.258 0.108 RESID 81 (L): CA 57.776 57.776 58.032 -0.256 RESID 81 (L): CB 41.617 41.617 41.600 0.017 RESID 81 (L): H 8.423 8.423 8.147 0.276 RESID 82 (K): N 119.070 119.070 118.504 0.566 RESID 82 (K): HA 4.131 4.131 4.028 0.103 RESID 82 (K): C 179.237 179.237 179.118 0.119 RESID 82 (K): CA 58.872 58.872 59.243 -0.371 RESID 82 (K): CB 32.212 32.212 32.130 0.082 RESID 82 (K): H 7.804 7.804 7.828 -0.024 RESID 83 (K): N 119.647 119.647 117.800 1.847 RESID 83 (K): HA 4.241 4.241 4.251 -0.010 RESID 83 (K): C 178.234 178.234 178.113 0.121 RESID 83 (K): CA 57.328 57.328 58.019 -0.691 RESID 83 (K): CB 32.189 32.189 32.812 -0.623 RESID 83 (K): H 7.737 7.737 7.574 0.163 RESID 84 (A): N 122.121 122.121 120.800 1.321 RESID 84 (A): HA 4.070 4.070 4.520 -0.450 RESID 84 (A): C 179.003 179.003 177.110 1.893 RESID 84 (A): CA 53.922 53.922 52.100 1.822 RESID 84 (A): CB 18.175 18.175 18.247 -0.072 RESID 84 (A): H 8.259 8.259 8.040 0.219 RESID 85 (G): N 105.518 105.518 107.467 -1.949 RESID 85 (G): C 174.759 174.759 173.959 0.800 RESID 85 (G): CA 45.737 45.737 45.081 0.656 RESID 85 (G): H 8.191 8.191 7.383 0.808 RESID 86 (S): N 114.680 114.680 115.201 -0.521 RESID 86 (S): HA 4.512 4.512 4.002 0.510 RESID 86 (S): C 174.452 174.452 174.655 -0.203 RESID 86 (S): CA 58.641 58.641 58.759 -0.118 RESID 86 (S): CB 63.751 63.751 63.463 0.288 RESID 86 (S): H 7.884 7.884 8.072 -0.188 RESID 87 (L): N 122.300 122.300 119.578 2.722 RESID 87 (L): HA 4.332 4.332 4.161 0.171 RESID 87 (L): C 176.845 176.845 175.180 1.665 RESID 87 (L): CA 54.992 54.992 55.368 -0.376 RESID 87 (L): CB 41.924 41.924 41.606 0.318 RESID 87 (L): H 7.806 7.806 8.328 -0.522 RESID 88 (V): N 120.869 120.869 113.478 7.391 RESID 88 (V): HA 4.387 4.387 4.231 0.156 RESID 88 (V): C 174.367 174.367 175.542 -1.175 RESID 88 (V): CA 59.756 59.756 60.879 -1.123 RESID 88 (V): CB 32.378 32.378 31.786 0.592 RESID 88 (V): H 7.849 7.849 7.667 0.182 RESID 89 (P): HA 4.412 4.412 4.435 -0.023 RESID 89 (P): C 176.898 176.898 176.714 0.184 RESID 89 (P): CA 62.929 62.929 63.913 -0.984 RESID 89 (P): CB 31.926 31.926 31.903 0.023 RESID 90 (R): N 121.893 121.893 120.450 1.443 RESID 90 (R): HA 4.291 4.291 4.550 -0.259 RESID 90 (R): C 177.081 177.081 174.947 2.134 RESID 90 (R): CA 56.325 56.325 55.978 0.346 RESID 90 (R): CB 30.554 30.554 30.640 -0.086 RESID 90 (R): H 8.528 8.528 7.851 0.677 RESID 91 (G): N 109.932 109.932 113.100 -3.168 RESID 91 (G): C 174.324 174.324 173.450 0.874 RESID 91 (G): CA 45.293 45.293 45.356 -0.063 RESID 91 (G): H 8.551 8.551 8.629 -0.078 RESID 92 (S): N 115.612 115.612 117.212 -1.600 RESID 92 (S): HA 4.407 4.407 4.930 -0.523 RESID 92 (S): C 174.463 174.463 173.229 1.234 RESID 92 (S): CA 58.310 58.310 58.120 0.190 RESID 92 (S): CB 63.616 63.616 64.103 -0.487 RESID 92 (S): H 8.183 8.183 8.138 0.045 RESID 93 (Y): N 122.140 122.140 126.531 -4.391 RESID 93 (Y): HA 4.506 4.506 4.567 -0.061 RESID 93 (Y): C 175.659 175.659 174.160 1.499 RESID 93 (Y): CA 58.105 58.105 58.860 -0.755 RESID 93 (Y): CB 38.291 38.291 39.181 -0.890 RESID 93 (Y): H 8.206 8.206 8.528 -0.322 RESID 94 (L): N 123.025 123.025 127.883 -4.858 RESID 94 (L): HA 4.199 4.199 4.729 -0.530 RESID 94 (L): C 177.037 177.037 175.665 1.372 RESID 94 (L): CA 54.945 54.945 54.837 0.109 RESID 94 (L): CB 42.166 42.166 42.464 -0.298 RESID 94 (L): H 8.007 8.007 8.244 -0.237 RESID 95 (E): N 120.848 120.848 126.317 -5.469 RESID 95 (E): HA 4.116 4.116 4.626 -0.510 RESID 95 (E): C 176.268 176.268 176.205 0.063 RESID 95 (E): CA 56.713 56.713 56.571 0.142 RESID 95 (E): CB 30.046 30.046 30.327 -0.281 RESID 95 (E): H 8.141 8.141 8.723 -0.582 RESID 96 (H): N 119.288 119.288 119.070 0.218 RESID 96 (H): HA 4.570 4.570 4.259 0.311 RESID 96 (H): C 174.100 174.100 174.536 -0.436 RESID 96 (H): CA 55.839 55.839 57.062 -1.223 RESID 96 (H): CB 30.404 30.404 29.194 1.210 RESID 96 (H): H 8.144 8.144 8.850 -0.706 RESID 97 (H): N 125.622 125.622 117.706 7.916 RESID 97 (H): C 179.480 179.480 175.400 4.080 RESID 97 (H): CA 57.447 57.447 55.173 2.274 RESID 97 (H): CB 30.754 30.754 29.880 0.874 RESID 97 (H): H 8.017 8.017 8.035 -0.018 N HA C CA CB H RESID 3 (E): -2.311 0.142 -0.457 -0.667 -0.400 -0.040 RESID 4 (E): 0.469 0.005 -0.149 -0.363 0.199 0.219 RESID 5 (R): 1.088 -0.158 -1.550 0.653 0.231 -0.289 RESID 6 (K): 0.465 -0.127 0.116 0.978 0.240 0.204 RESID 7 (K): -1.551 -0.090 0.321 1.513 0.559 0.222 RESID 8 (L): 0.619 -0.058 -0.280 0.231 0.629 -0.285 RESID 9 (L): 0.566 -0.005 -0.086 0.193 -0.409 0.733 RESID 10 (E): -0.198 -0.280 0.727 0.653 -0.041 0.349 RESID 11 (K): -1.462 0.007 0.249 -0.011 0.035 0.069 RESID 12 (L): 0.385 0.000 -0.834 -0.495 0.588 0.699 RESID 13 (E): 0.652 -0.224 -1.399 0.932 0.252 0.765 RESID 14 (K): -1.868 0.023 0.683 0.283 -0.519 -0.448 RESID 15 (I): -0.720 0.028 -0.354 -0.147 0.011 -0.079 RESID 16 (L): -0.101 -0.053 1.037 -0.057 0.087 0.208 RESID 17 (D): 1.546 0.010 -0.082 -0.097 -0.638 0.340 RESID 18 (E): 0.396 0.039 0.470 0.265 -0.121 0.206 RESID 19 (V): 0.215 -0.052 -0.310 -0.905 0.636 0.745 RESID 20 (T): 0.393 -0.201 -0.889 0.050 -0.121 0.158 RESID 21 (D): -1.120 -0.134 -0.594 0.270 -0.055 0.226 RESID 22 (G): -0.708 ----- 0.290 0.291 ----- 0.094 RESID 23 (A): 0.559 0.014 -1.917 -0.013 -0.810 0.362 RESID 24 (P): ----- 0.391 0.882 -3.058 -0.104 ----- RESID 25 (D): 9.722 -0.297 2.219 3.333 0.139 0.736 RESID 26 (E): -3.640 -0.281 2.076 3.161 -0.928 0.695 RESID 27 (A): 0.486 -0.160 -0.097 0.383 0.178 -0.419 RESID 28 (R): -1.675 -0.304 0.111 0.457 -0.661 0.217 RESID 29 (E): -1.116 -0.023 0.158 0.405 1.142 -0.374 RESID 30 (R): -0.501 -0.017 0.214 0.475 0.501 0.114 RESID 31 (I): 0.634 -0.143 -1.229 -1.385 -0.618 0.548 RESID 32 (E): 0.169 -0.005 0.678 -0.233 0.077 0.113 RESID 33 (K): -0.519 -0.036 -0.995 0.192 -0.554 0.053 RESID 34 (L): -0.050 0.113 0.689 -0.049 -0.059 -0.189 RESID 35 (A): -1.919 -0.086 -0.088 -0.231 0.189 0.421 RESID 36 (K): -0.387 -0.018 -0.078 -0.401 -0.226 -0.105 RESID 37 (D): 0.353 -0.269 0.533 -0.102 -1.098 0.387 RESID 38 (V): -1.275 0.001 -1.006 -0.442 0.240 0.051 RESID 39 (K): -0.179 -0.121 -0.411 -0.346 0.050 0.204 RESID 40 (D): -0.822 -0.016 -0.034 -0.382 -0.152 0.544 RESID 41 (E): 1.234 0.012 -1.358 -0.503 0.099 0.141 RESID 42 (L): 0.404 0.054 0.257 -0.837 0.325 -0.045 RESID 43 (E): -1.101 -0.128 2.033 2.584 1.960 0.380 RESID 44 (E): -2.966 0.440 1.379 -0.392 2.249 0.034 RESID 45 (G): 2.227 ----- 0.388 -0.065 ----- 0.500 RESID 46 (D): 1.040 0.046 1.138 -0.619 -0.544 0.393 RESID 47 (A): -3.054 0.096 -0.029 -0.793 -0.124 -0.086 RESID 48 (K): -0.950 -0.129 -0.721 0.441 0.052 0.363 RESID 49 (N): -1.599 -0.153 -0.035 -0.129 -0.064 0.103 RESID 50 (M): 0.650 0.071 -0.115 -0.548 0.363 0.674 RESID 51 (I): 0.142 0.031 -0.297 -0.017 -0.033 0.624 RESID 52 (E): 0.761 -0.076 -1.119 0.248 -0.181 0.251 RESID 53 (K): 0.987 -0.086 0.661 2.018 0.346 -0.327 RESID 54 (F): -1.417 -0.114 0.231 0.136 0.350 0.058 RESID 55 (R): 1.098 -0.060 0.260 1.104 2.740 0.889 RESID 56 (D): 0.580 0.040 0.788 0.007 -0.292 0.728 RESID 57 (E): 1.159 0.054 0.760 0.163 0.105 0.039 RESID 58 (M): 1.951 0.068 -0.353 1.566 0.551 0.289 RESID 59 (E): -0.365 0.006 0.075 0.071 -0.194 0.686 RESID 60 (Q): -0.784 -0.044 -0.917 -0.507 -0.721 0.040 RESID 61 (M): 0.510 -0.049 0.030 0.089 -0.457 -0.024 RESID 62 (Y): -1.412 -0.057 -0.450 -0.626 -0.106 0.283 RESID 63 (K): -0.080 0.014 1.505 0.885 -0.376 0.022 RESID 64 (D): -1.904 -0.006 0.680 0.351 -0.648 0.017 RESID 65 (A): 0.262 -0.065 5.856 0.245 -1.957 0.009 RESID 66 (P): ----- -0.644 ----- 1.816 -0.147 ----- RESID 67 (N): ----- -0.239 ----- 4.864 2.313 ----- RESID 68 (A): ----- 0.402 2.236 0.821 1.478 ----- RESID 69 (V): -0.605 0.154 1.411 0.530 -0.489 0.260 RESID 70 (M): -0.208 0.367 0.326 -1.868 -0.221 -0.116 RESID 71 (E): 0.917 0.103 0.428 0.411 0.677 0.193 RESID 72 (Q): -0.081 0.092 0.466 -0.404 -0.392 0.064 RESID 73 (L): 1.420 -0.137 -0.360 1.647 0.580 0.680 RESID 74 (L): -1.230 0.175 -0.159 -0.680 0.634 0.886 RESID 75 (E): 1.440 0.105 1.060 -0.133 -0.697 0.010 RESID 76 (E): 0.301 -0.067 0.935 0.871 0.047 0.638 RESID 77 (I): 0.630 0.070 -0.379 -0.790 -0.499 0.583 RESID 78 (E): 0.709 0.119 0.820 -0.654 -0.453 0.421 RESID 79 (K): 0.105 -0.100 0.491 1.067 0.528 0.132 RESID 80 (L): -0.296 0.019 0.228 0.142 -0.318 0.067 RESID 81 (L): 0.399 0.110 0.108 -0.256 0.017 0.276 RESID 82 (K): 0.566 0.103 0.119 -0.371 0.082 -0.024 RESID 83 (K): 1.847 -0.010 0.121 -0.691 -0.623 0.163 RESID 84 (A): 1.321 -0.450 1.893 1.822 -0.072 0.219 RESID 85 (G): -1.949 ----- 0.800 0.656 ----- 0.808 RESID 86 (S): -0.521 0.510 -0.203 -0.118 0.288 -0.188 RESID 87 (L): 2.722 0.171 1.665 -0.376 0.318 -0.522 RESID 88 (V): 7.391 0.156 -1.175 -1.123 0.592 0.182 RESID 89 (P): ----- -0.023 0.184 -0.984 0.023 ----- RESID 90 (R): 1.443 -0.259 2.134 0.346 -0.086 0.677 RESID 91 (G): -3.168 ----- 0.874 -0.063 ----- -0.078 RESID 92 (S): -1.600 -0.523 1.234 0.190 -0.487 0.045 RESID 93 (Y): -4.391 -0.061 1.499 -0.755 -0.890 -0.322 RESID 94 (L): -4.858 -0.530 1.372 0.109 -0.298 -0.237 RESID 95 (E): -5.469 -0.510 0.063 0.142 -0.281 -0.582 RESID 96 (H): 0.218 0.311 -0.436 -1.223 1.210 -0.706 RESID 97 (H): 7.916 ----- 4.080 2.274 0.874 -0.018 DATA CS_STAT_INFO N RMS: 2.157 ppm Count: 90 Average Difference: 0.012 +/- 2.169 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 99 Average Difference: 0.031 +/- 0.193 ppm DATA CS_STAT_INFO C RMS: 1.159 ppm Count: 94 Average Difference: -0.334 +/- 1.116 ppm DATA CS_STAT_INFO CA RMS: 1.082 ppm Count: 96 Average Difference: -0.190 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 0.724 ppm Count: 92 Average Difference: -0.045 +/- 0.726 ppm DATA CS_STAT_INFO HN RMS: 0.398 ppm Count: 90 Average Difference: -0.189 +/- 0.353 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.316 4.316 4.596 -0.280 RESID 2 (Q): C 177.028 177.028 175.874 1.154 RESID 2 (Q): CA 56.800 56.800 55.796 1.004 RESID 2 (Q): CB 28.884 28.884 30.260 -1.376 RESID 3 (E): N 123.654 123.654 123.986 -0.332 RESID 3 (E): HA 4.077 4.077 3.753 0.324 RESID 3 (E): C 177.945 177.945 177.416 0.529 RESID 3 (E): CA 59.110 59.110 58.737 0.373 RESID 3 (E): CB 29.343 29.343 28.533 0.810 RESID 3 (E): H 8.995 8.995 9.028 -0.033 RESID 4 (E): N 119.237 119.237 120.483 -1.246 RESID 4 (E): HA 4.069 4.069 4.089 -0.020 RESID 4 (E): C 178.815 178.815 178.709 0.106 RESID 4 (E): CA 59.152 59.152 58.640 0.512 RESID 4 (E): CB 29.218 29.218 29.565 -0.347 RESID 4 (E): H 8.837 8.837 8.082 0.755 RESID 5 (R): N 120.052 120.052 119.617 0.435 RESID 5 (R): HA 3.951 3.951 4.093 -0.142 RESID 5 (R): C 177.324 177.324 178.632 -1.308 RESID 5 (R): CA 59.241 59.241 59.643 -0.402 RESID 5 (R): CB 29.981 29.981 30.122 -0.141 RESID 5 (R): H 7.884 7.884 8.552 -0.668 RESID 6 (K): N 119.327 119.327 118.286 1.041 RESID 6 (K): HA 3.980 3.980 4.109 -0.129 RESID 6 (K): C 178.939 178.939 179.069 -0.130 RESID 6 (K): CA 59.332 59.332 58.912 0.420 RESID 6 (K): CB 32.154 32.154 31.701 0.453 RESID 6 (K): H 7.998 7.998 8.557 -0.559 RESID 7 (K): N 117.908 117.908 120.280 -2.372 RESID 7 (K): HA 4.096 4.096 4.115 -0.019 RESID 7 (K): C 179.332 179.332 179.021 0.311 RESID 7 (K): CA 58.767 58.767 58.908 -0.142 RESID 7 (K): CB 32.297 32.297 32.297 0.000 RESID 7 (K): H 7.917 7.917 7.517 0.400 RESID 8 (L): N 120.724 120.724 121.446 -0.722 RESID 8 (L): HA 4.049 4.049 4.111 -0.062 RESID 8 (L): C 178.490 178.490 178.631 -0.141 RESID 8 (L): CA 57.689 57.689 58.141 -0.452 RESID 8 (L): CB 41.605 41.605 41.658 -0.053 RESID 8 (L): H 7.686 7.686 7.976 -0.290 RESID 9 (L): N 118.886 118.886 115.232 3.654 RESID 9 (L): HA 3.938 3.938 4.168 -0.230 RESID 9 (L): C 178.981 178.981 178.931 0.050 RESID 9 (L): CA 57.958 57.958 57.733 0.225 RESID 9 (L): CB 40.842 40.842 40.921 -0.079 RESID 9 (L): H 8.158 8.158 7.733 0.425 RESID 10 (E): N 119.000 119.000 119.991 -0.991 RESID 10 (E): HA 4.052 4.052 4.003 0.049 RESID 10 (E): C 179.601 179.601 178.566 1.035 RESID 10 (E): CA 59.278 59.278 58.712 0.566 RESID 10 (E): CB 29.286 29.286 29.117 0.169 RESID 10 (E): H 8.069 8.069 8.024 0.045 RESID 11 (K): N 119.446 119.446 119.915 -0.469 RESID 11 (K): HA 4.083 4.083 4.084 -0.001 RESID 11 (K): C 178.971 178.971 178.676 0.295 RESID 11 (K): CA 58.772 58.772 59.128 -0.356 RESID 11 (K): CB 31.996 31.996 32.127 -0.131 RESID 11 (K): H 7.676 7.676 7.669 0.007 RESID 12 (L): N 120.017 120.017 119.977 0.040 RESID 12 (L): HA 3.884 3.884 3.934 -0.050 RESID 12 (L): C 177.977 177.977 179.043 -1.066 RESID 12 (L): CA 57.725 57.725 57.930 -0.205 RESID 12 (L): CB 41.577 41.577 40.666 0.911 RESID 12 (L): H 8.378 8.378 7.561 0.817 RESID 13 (E): N 117.914 117.914 117.384 0.530 RESID 13 (E): HA 3.696 3.696 3.909 -0.213 RESID 13 (E): C 177.934 177.934 179.490 -1.556 RESID 13 (E): CA 60.116 60.116 59.122 0.994 RESID 13 (E): CB 29.398 29.398 28.851 0.547 RESID 13 (E): H 8.458 8.458 7.767 0.691 RESID 14 (K): N 117.629 117.629 120.105 -2.476 RESID 14 (K): HA 4.135 4.135 4.151 -0.016 RESID 14 (K): C 179.227 179.227 179.164 0.063 RESID 14 (K): CA 58.866 58.866 58.349 0.517 RESID 14 (K): CB 32.127 32.127 32.369 -0.242 RESID 14 (K): H 7.365 7.365 7.630 -0.265 RESID 15 (I): N 119.583 119.583 120.679 -1.096 RESID 15 (I): HA 3.777 3.777 3.772 0.005 RESID 15 (I): C 178.009 178.009 178.515 -0.506 RESID 15 (I): CA 64.889 64.889 65.360 -0.471 RESID 15 (I): CB 38.200 38.200 38.047 0.153 RESID 15 (I): H 7.726 7.726 8.171 -0.445 RESID 16 (L): N 118.601 118.601 119.060 -0.459 RESID 16 (L): HA 3.853 3.853 3.944 -0.091 RESID 16 (L): C 179.729 179.729 178.805 0.924 RESID 16 (L): CA 57.842 57.842 58.444 -0.602 RESID 16 (L): CB 40.637 40.637 40.736 -0.099 RESID 16 (L): H 8.372 8.372 8.436 -0.064 RESID 17 (D): N 120.008 120.008 118.925 1.083 RESID 17 (D): HA 4.336 4.336 4.351 -0.015 RESID 17 (D): C 178.148 178.148 178.629 -0.481 RESID 17 (D): CA 57.289 57.289 57.301 -0.012 RESID 17 (D): CB 40.268 40.268 41.040 -0.772 RESID 17 (D): H 8.192 8.192 7.769 0.423 RESID 18 (E): N 119.362 119.362 119.363 -0.001 RESID 18 (E): HA 4.151 4.151 4.198 -0.047 RESID 18 (E): C 179.653 179.653 179.253 0.400 RESID 18 (E): CA 59.255 59.255 58.483 0.772 RESID 18 (E): CB 29.200 29.200 29.816 -0.616 RESID 18 (E): H 7.860 7.860 7.752 0.108 RESID 19 (V): N 118.483 118.483 119.447 -0.964 RESID 19 (V): HA 3.826 3.826 3.830 -0.004 RESID 19 (V): C 177.496 177.496 177.452 0.044 RESID 19 (V): CA 64.897 64.897 66.161 -1.264 RESID 19 (V): CB 31.809 31.809 32.184 -0.375 RESID 19 (V): H 8.416 8.416 8.131 0.285 RESID 20 (T): N 112.904 112.904 109.371 3.533 RESID 20 (T): HA 3.856 3.856 4.172 -0.316 RESID 20 (T): C 175.894 175.894 175.596 0.298 RESID 20 (T): CA 65.696 65.696 64.167 1.529 RESID 20 (T): CB 68.587 68.587 69.271 -0.684 RESID 20 (T): H 7.985 7.985 7.683 0.302 RESID 21 (D): N 120.510 120.510 122.409 -1.899 RESID 21 (D): HA 4.443 4.443 4.522 -0.079 RESID 21 (D): C 177.358 177.358 177.714 -0.356 RESID 21 (D): CA 56.368 56.368 55.684 0.684 RESID 21 (D): CB 40.873 40.873 41.190 -0.317 RESID 21 (D): H 7.935 7.935 7.937 -0.002 RESID 22 (G): N 106.730 106.730 107.735 -1.005 RESID 22 (G): C 174.004 174.004 173.414 0.590 RESID 22 (G): CA 44.827 44.827 44.836 -0.009 RESID 22 (G): H 7.939 7.939 7.803 0.136 RESID 23 (A): N 124.286 124.286 122.911 1.375 RESID 23 (A): HA 4.508 4.508 4.057 0.451 RESID 23 (A): C 174.921 174.921 174.880 0.041 RESID 23 (A): CA 50.351 50.351 51.938 -1.587 RESID 23 (A): CB 17.504 17.504 17.571 -0.067 RESID 23 (A): H 7.531 7.531 8.341 -0.810 RESID 24 (P): HA 4.563 4.563 4.645 -0.082 RESID 24 (P): C 177.571 177.571 177.109 0.462 RESID 24 (P): CA 62.490 62.490 61.892 0.598 RESID 24 (P): CB 32.098 32.098 32.179 -0.081 RESID 25 (D): N 122.828 122.828 121.242 1.586 RESID 25 (D): HA 4.255 4.255 4.266 -0.011 RESID 25 (D): C 178.298 178.298 178.036 0.262 RESID 25 (D): CA 58.063 58.063 57.606 0.457 RESID 25 (D): CB 40.517 40.517 40.523 -0.006 RESID 25 (D): H 8.779 8.779 8.667 0.112 RESID 26 (E): N 117.055 117.055 119.288 -2.233 RESID 26 (E): HA 4.135 4.135 4.213 -0.078 RESID 26 (E): C 177.454 177.454 178.377 -0.923 RESID 26 (E): CA 59.224 59.224 58.320 0.904 RESID 26 (E): CB 28.554 28.554 29.239 -0.685 RESID 26 (E): H 9.324 9.324 8.632 0.692 RESID 27 (A): N 120.789 120.789 121.266 -0.477 RESID 27 (A): HA 4.411 4.411 4.112 0.299 RESID 27 (A): C 178.065 178.065 178.879 -0.814 RESID 27 (A): CA 52.879 52.879 53.930 -1.051 RESID 27 (A): CB 19.896 19.896 18.332 1.564 RESID 27 (A): H 7.474 7.474 8.262 -0.788 RESID 28 (R): N 118.872 118.872 119.109 -0.237 RESID 28 (R): HA 3.675 3.675 3.975 -0.300 RESID 28 (R): C 177.550 177.550 177.779 -0.229 RESID 28 (R): CA 60.602 60.602 59.732 0.870 RESID 28 (R): CB 29.544 29.544 30.350 -0.806 RESID 28 (R): H 7.803 7.803 7.893 -0.090 RESID 29 (E): N 117.512 117.512 117.766 -0.254 RESID 29 (E): HA 4.042 4.042 4.056 -0.014 RESID 29 (E): C 179.122 179.122 178.963 0.159 RESID 29 (E): CA 59.607 59.607 59.201 0.406 RESID 29 (E): CB 29.241 29.241 28.677 0.564 RESID 29 (E): H 8.490 8.490 8.059 0.431 RESID 30 (R): N 119.240 119.240 120.297 -1.057 RESID 30 (R): HA 4.134 4.134 4.132 0.002 RESID 30 (R): C 179.248 179.248 178.467 0.781 RESID 30 (R): CA 58.829 58.829 58.996 -0.167 RESID 30 (R): CB 29.865 29.865 30.048 -0.183 RESID 30 (R): H 7.789 7.789 7.460 0.329 RESID 31 (I): N 120.920 120.920 119.793 1.127 RESID 31 (I): HA 3.738 3.738 3.784 -0.046 RESID 31 (I): C 177.089 177.089 178.112 -1.023 RESID 31 (I): CA 63.818 63.818 65.169 -1.351 RESID 31 (I): CB 37.085 37.085 37.462 -0.377 RESID 31 (I): H 8.256 8.256 7.456 0.800 RESID 32 (E): N 120.281 120.281 118.977 1.304 RESID 32 (E): HA 3.936 3.936 3.965 -0.029 RESID 32 (E): C 179.429 179.429 179.101 0.328 RESID 32 (E): CA 59.559 59.559 59.463 0.096 RESID 32 (E): CB 29.403 29.403 28.941 0.462 RESID 32 (E): H 8.697 8.697 8.283 0.414 RESID 33 (K): N 119.737 119.737 119.350 0.387 RESID 33 (K): HA 4.058 4.058 4.173 -0.115 RESID 33 (K): C 178.159 178.159 179.029 -0.870 RESID 33 (K): CA 59.411 59.411 58.415 0.996 RESID 33 (K): CB 32.050 32.050 32.185 -0.135 RESID 33 (K): H 7.764 7.764 7.517 0.247 RESID 34 (L): N 120.133 120.133 121.224 -1.091 RESID 34 (L): HA 4.232 4.232 4.175 0.057 RESID 34 (L): C 178.629 178.629 178.549 0.080 RESID 34 (L): CA 57.507 57.507 57.484 0.023 RESID 34 (L): CB 41.797 41.797 41.827 -0.030 RESID 34 (L): H 7.790 7.790 7.755 0.035 RESID 35 (A): N 119.492 119.492 120.562 -1.070 RESID 35 (A): HA 3.768 3.768 3.792 -0.024 RESID 35 (A): C 179.297 179.297 179.287 0.010 RESID 35 (A): CA 55.023 55.023 55.314 -0.291 RESID 35 (A): CB 18.191 18.191 17.973 0.218 RESID 35 (A): H 8.634 8.634 8.392 0.242 RESID 36 (K): N 118.470 118.470 119.034 -0.564 RESID 36 (K): HA 3.931 3.931 3.997 -0.066 RESID 36 (K): C 178.223 178.223 178.671 -0.448 RESID 36 (K): CA 59.195 59.195 59.479 -0.284 RESID 36 (K): CB 32.055 32.055 32.273 -0.218 RESID 36 (K): H 7.704 7.704 7.725 -0.021 RESID 37 (D): N 120.075 120.075 119.629 0.446 RESID 37 (D): HA 4.403 4.403 4.423 -0.020 RESID 37 (D): C 179.334 179.334 178.577 0.757 RESID 37 (D): CA 57.181 57.181 57.709 -0.528 RESID 37 (D): CB 39.977 39.977 40.923 -0.946 RESID 37 (D): H 8.203 8.203 7.636 0.567 RESID 38 (V): N 118.202 118.202 119.473 -1.271 RESID 38 (V): HA 3.623 3.623 3.637 -0.014 RESID 38 (V): C 177.017 177.017 177.666 -0.649 RESID 38 (V): CA 65.668 65.668 66.201 -0.533 RESID 38 (V): CB 31.237 31.237 31.075 0.162 RESID 38 (V): H 8.215 8.215 8.243 -0.028 RESID 39 (K): N 119.236 119.236 117.595 1.641 RESID 39 (K): HA 3.810 3.810 3.923 -0.113 RESID 39 (K): C 178.575 178.575 178.527 0.048 RESID 39 (K): CA 59.713 59.713 59.388 0.325 RESID 39 (K): CB 32.091 32.091 31.816 0.275 RESID 39 (K): H 7.780 7.780 7.784 -0.004 RESID 40 (D): N 118.227 118.227 120.481 -2.254 RESID 40 (D): HA 4.452 4.452 4.419 0.033 RESID 40 (D): C 178.137 178.137 178.397 -0.260 RESID 40 (D): CA 56.423 56.423 57.083 -0.660 RESID 40 (D): CB 40.410 40.410 40.923 -0.513 RESID 40 (D): H 8.273 8.273 7.858 0.415 RESID 41 (E): N 119.896 119.896 119.005 0.891 RESID 41 (E): HA 4.231 4.231 4.085 0.146 RESID 41 (E): C 177.849 177.849 179.429 -1.580 RESID 41 (E): CA 57.385 57.385 58.731 -1.346 RESID 41 (E): CB 29.731 29.731 29.427 0.304 RESID 41 (E): H 7.875 7.875 7.857 0.018 RESID 42 (L): N 119.906 119.906 117.270 2.636 RESID 42 (L): HA 4.124 4.124 4.029 0.095 RESID 42 (L): C 178.276 178.276 178.171 0.105 RESID 42 (L): CA 56.713 56.713 57.362 -0.649 RESID 42 (L): CB 42.148 42.148 41.974 0.174 RESID 42 (L): H 7.952 7.952 7.776 0.176 RESID 43 (E): N 117.735 117.735 114.044 3.691 RESID 43 (E): HA 4.135 4.135 4.316 -0.181 RESID 43 (E): C 177.582 177.582 177.541 0.041 RESID 43 (E): CA 58.804 58.804 56.563 2.241 RESID 43 (E): CB 29.571 29.571 30.299 -0.728 RESID 43 (E): H 8.020 8.020 7.667 0.353 RESID 44 (E): N 116.308 116.308 120.584 -4.276 RESID 44 (E): HA 4.416 4.416 4.216 0.200 RESID 44 (E): C 177.133 177.133 176.586 0.547 RESID 44 (E): CA 56.448 56.448 57.856 -1.408 RESID 44 (E): CB 31.114 31.114 30.883 0.231 RESID 44 (E): H 8.128 8.128 7.977 0.151 RESID 45 (G): N 109.450 109.450 107.099 2.351 RESID 45 (G): C 173.685 173.685 173.265 0.420 RESID 45 (G): CA 45.374 45.374 45.579 -0.205 RESID 45 (G): H 8.156 8.156 7.644 0.512 RESID 46 (D): N 120.995 120.995 123.873 -2.878 RESID 46 (D): HA 4.688 4.688 4.673 0.015 RESID 46 (D): C 176.375 176.375 176.128 0.247 RESID 46 (D): CA 53.625 53.625 54.120 -0.495 RESID 46 (D): CB 41.207 41.207 40.232 0.975 RESID 46 (D): H 8.467 8.467 8.504 -0.037 RESID 47 (A): N 124.626 124.626 128.031 -3.405 RESID 47 (A): HA 4.123 4.123 4.288 -0.165 RESID 47 (A): C 178.084 178.084 178.275 -0.191 RESID 47 (A): CA 53.941 53.941 53.800 0.141 RESID 47 (A): CB 18.984 18.984 19.888 -0.904 RESID 47 (A): H 8.483 8.483 7.866 0.617 RESID 48 (K): N 118.214 118.214 119.701 -1.487 RESID 48 (K): HA 3.801 3.801 3.961 -0.160 RESID 48 (K): C 177.582 177.582 178.369 -0.787 RESID 48 (K): CA 60.112 60.112 59.189 0.923 RESID 48 (K): CB 32.160 32.160 31.961 0.199 RESID 48 (K): H 8.349 8.349 8.435 -0.086 RESID 49 (N): N 116.387 116.387 116.477 -0.090 RESID 49 (N): HA 4.508 4.508 4.735 -0.227 RESID 49 (N): C 177.753 177.753 177.680 0.073 RESID 49 (N): CA 55.981 55.981 56.153 -0.172 RESID 49 (N): CB 38.365 38.365 38.164 0.201 RESID 49 (N): H 8.184 8.184 8.544 -0.360 RESID 50 (M): N 118.627 118.627 118.077 0.550 RESID 50 (M): HA 4.335 4.335 4.253 0.082 RESID 50 (M): C 178.683 178.683 178.824 -0.141 RESID 50 (M): CA 57.203 57.203 57.860 -0.657 RESID 50 (M): CB 32.289 32.289 31.766 0.523 RESID 50 (M): H 8.189 8.189 7.846 0.343 RESID 51 (I): N 120.778 120.778 120.589 0.189 RESID 51 (I): HA 3.693 3.693 3.675 0.018 RESID 51 (I): C 177.667 177.667 177.955 -0.288 RESID 51 (I): CA 65.364 65.364 65.583 -0.219 RESID 51 (I): CB 37.284 37.284 37.318 -0.034 RESID 51 (I): H 8.475 8.475 8.045 0.430 RESID 52 (E): N 120.715 120.715 119.977 0.738 RESID 52 (E): HA 3.839 3.839 4.009 -0.170 RESID 52 (E): C 178.201 178.201 179.370 -1.169 RESID 52 (E): CA 60.127 60.127 59.732 0.395 RESID 52 (E): CB 29.246 29.246 29.320 -0.074 RESID 52 (E): H 8.372 8.372 7.839 0.533 RESID 53 (K): N 118.426 118.426 118.888 -0.462 RESID 53 (K): HA 4.130 4.130 4.203 -0.073 RESID 53 (K): C 179.163 179.163 178.944 0.219 RESID 53 (K): CA 59.087 59.087 58.107 0.980 RESID 53 (K): CB 32.150 32.150 32.189 -0.039 RESID 53 (K): H 7.766 7.766 8.253 -0.487 RESID 54 (F): N 120.522 120.522 121.162 -0.640 RESID 54 (F): HA 4.102 4.102 4.259 -0.157 RESID 54 (F): C 176.920 176.920 176.844 0.076 RESID 54 (F): CA 61.537 61.537 61.410 0.127 RESID 54 (F): CB 39.412 39.412 39.286 0.126 RESID 54 (F): H 7.990 7.990 8.317 -0.327 RESID 55 (R): N 120.870 120.870 120.152 0.718 RESID 55 (R): HA 3.826 3.826 3.930 -0.104 RESID 55 (R): C 178.383 178.383 178.020 0.363 RESID 55 (R): CA 59.960 59.960 58.771 1.189 RESID 55 (R): CB 32.115 32.115 29.425 2.690 RESID 55 (R): H 8.774 8.774 8.160 0.614 RESID 56 (D): N 119.776 119.776 118.134 1.642 RESID 56 (D): HA 4.327 4.327 4.337 -0.010 RESID 56 (D): C 179.398 179.398 178.459 0.939 RESID 56 (D): CA 57.556 57.556 57.460 0.096 RESID 56 (D): CB 39.817 39.817 40.776 -0.959 RESID 56 (D): H 8.491 8.491 8.055 0.436 RESID 57 (E): N 120.418 120.418 119.823 0.595 RESID 57 (E): HA 4.053 4.053 4.042 0.011 RESID 57 (E): C 179.708 179.708 178.874 0.834 RESID 57 (E): CA 58.894 58.894 58.765 0.129 RESID 57 (E): CB 29.376 29.376 29.311 0.065 RESID 57 (E): H 7.894 7.894 7.929 -0.035 RESID 58 (M): N 119.674 119.674 117.762 1.912 RESID 58 (M): HA 4.090 4.090 3.976 0.114 RESID 58 (M): C 178.137 178.137 178.348 -0.211 RESID 58 (M): CA 58.568 58.568 59.374 -0.806 RESID 58 (M): CB 31.846 31.846 32.187 -0.341 RESID 58 (M): H 8.352 8.352 8.041 0.311 RESID 59 (E): N 119.770 119.770 119.662 0.108 RESID 59 (E): HA 3.950 3.950 4.022 -0.072 RESID 59 (E): C 178.939 178.939 178.886 0.053 RESID 59 (E): CA 59.744 59.744 59.265 0.479 RESID 59 (E): CB 29.177 29.177 29.428 -0.251 RESID 59 (E): H 8.717 8.717 7.941 0.776 RESID 60 (Q): N 117.895 117.895 119.493 -1.598 RESID 60 (Q): HA 3.971 3.971 4.128 -0.157 RESID 60 (Q): C 178.052 178.052 178.446 -0.394 RESID 60 (Q): CA 58.254 58.254 58.755 -0.500 RESID 60 (Q): CB 28.118 28.118 28.846 -0.728 RESID 60 (Q): H 7.613 7.613 7.591 0.022 RESID 61 (M): N 118.464 118.464 117.754 0.710 RESID 61 (M): HA 4.080 4.080 4.432 -0.352 RESID 61 (M): C 178.545 178.545 178.715 -0.170 RESID 61 (M): CA 58.972 58.972 58.481 0.491 RESID 61 (M): CB 32.309 32.309 32.702 -0.393 RESID 61 (M): H 7.943 7.943 8.146 -0.203 RESID 62 (Y): N 119.118 119.118 120.840 -1.722 RESID 62 (Y): HA 4.160 4.160 4.185 -0.025 RESID 62 (Y): C 176.118 176.118 176.246 -0.128 RESID 62 (Y): CA 60.251 60.251 61.273 -1.022 RESID 62 (Y): CB 38.389 38.389 38.275 0.114 RESID 62 (Y): H 8.313 8.313 8.136 0.177 RESID 63 (K): N 117.899 117.899 116.956 0.943 RESID 63 (K): HA 3.796 3.796 3.852 -0.056 RESID 63 (K): C 178.470 178.470 178.384 0.086 RESID 63 (K): CA 58.802 58.802 58.187 0.615 RESID 63 (K): CB 32.018 32.018 32.177 -0.159 RESID 63 (K): H 7.806 7.806 7.585 0.221 RESID 64 (D): N 116.931 116.931 119.900 -2.969 RESID 64 (D): HA 4.485 4.485 4.408 0.077 RESID 64 (D): C 176.460 176.460 176.263 0.197 RESID 64 (D): CA 55.640 55.640 56.778 -1.138 RESID 64 (D): CB 41.196 41.196 41.275 -0.079 RESID 64 (D): H 7.771 7.771 7.637 0.134 RESID 65 (A): N 121.417 121.417 119.598 1.819 RESID 65 (A): HA 4.592 4.592 4.621 -0.029 RESID 65 (A): C 180.460 180.460 174.390 6.070 RESID 65 (A): CA 50.223 50.223 50.152 0.071 RESID 65 (A): CB 18.275 18.275 20.038 -1.763 RESID 65 (A): H 7.536 7.536 7.362 0.174 RESID 66 (P): HA 3.972 3.972 4.145 -0.173 RESID 66 (P): CA 64.059 64.059 62.361 1.698 RESID 66 (P): CB 31.377 31.377 30.221 1.156 RESID 67 (N): HA 4.450 4.450 4.708 -0.258 RESID 67 (N): CA 56.342 56.342 52.643 3.699 RESID 67 (N): CB 40.583 40.583 38.345 2.238 RESID 68 (A): HA 4.287 4.287 3.951 0.336 RESID 68 (A): C 180.039 180.039 178.469 1.570 RESID 68 (A): CA 54.958 54.958 54.387 0.571 RESID 68 (A): CB 18.837 18.837 17.631 1.206 RESID 69 (V): N 119.699 119.699 116.998 2.701 RESID 69 (V): HA 3.809 3.809 4.053 -0.244 RESID 69 (V): C 178.578 178.578 177.779 0.799 RESID 69 (V): CA 65.910 65.910 64.623 1.287 RESID 69 (V): CB 31.321 31.321 31.459 -0.138 RESID 69 (V): H 7.968 7.968 8.165 -0.197 RESID 70 (M): N 119.158 119.158 119.748 -0.590 RESID 70 (M): HA 4.411 4.411 4.230 0.181 RESID 70 (M): C 177.858 177.858 177.619 0.239 RESID 70 (M): CA 56.540 56.540 58.096 -1.556 RESID 70 (M): CB 31.927 31.927 31.736 0.191 RESID 70 (M): H 8.195 8.195 8.314 -0.119 RESID 71 (E): N 119.109 119.109 118.943 0.166 RESID 71 (E): HA 3.522 3.522 3.709 -0.187 RESID 71 (E): C 178.949 178.949 178.742 0.207 RESID 71 (E): CA 59.801 59.801 59.282 0.519 RESID 71 (E): CB 29.687 29.687 29.011 0.676 RESID 71 (E): H 8.122 8.122 7.874 0.248 RESID 72 (Q): N 118.471 118.471 118.992 -0.521 RESID 72 (Q): HA 4.122 4.122 4.030 0.092 RESID 72 (Q): C 178.597 178.597 178.602 -0.005 RESID 72 (Q): CA 58.515 58.515 58.668 -0.153 RESID 72 (Q): CB 28.111 28.111 28.720 -0.609 RESID 72 (Q): H 7.662 7.662 7.556 0.106 RESID 73 (L): N 120.880 120.880 119.845 1.035 RESID 73 (L): HA 4.044 4.044 4.051 -0.007 RESID 73 (L): C 178.992 178.992 179.280 -0.288 RESID 73 (L): CA 58.047 58.047 57.663 0.384 RESID 73 (L): CB 41.377 41.377 41.630 -0.253 RESID 73 (L): H 8.170 8.170 7.517 0.653 RESID 74 (L): N 119.628 119.628 118.521 1.107 RESID 74 (L): HA 3.952 3.952 3.837 0.115 RESID 74 (L): C 179.088 179.088 179.290 -0.202 RESID 74 (L): CA 57.774 57.774 58.452 -0.678 RESID 74 (L): CB 41.067 41.067 41.264 -0.196 RESID 74 (L): H 8.396 8.396 7.598 0.798 RESID 75 (E): N 119.588 119.588 119.733 -0.145 RESID 75 (E): HA 4.045 4.045 3.812 0.233 RESID 75 (E): C 179.772 179.772 178.712 1.060 RESID 75 (E): CA 59.261 59.261 59.848 -0.587 RESID 75 (E): CB 28.867 28.867 29.552 -0.685 RESID 75 (E): H 7.622 7.622 8.285 -0.663 RESID 76 (E): N 118.750 118.750 118.528 0.222 RESID 76 (E): HA 4.089 4.089 4.103 -0.014 RESID 76 (E): C 180.103 180.103 179.534 0.569 RESID 76 (E): CA 59.109 59.109 59.081 0.028 RESID 76 (E): CB 29.365 29.365 29.630 -0.265 RESID 76 (E): H 8.127 8.127 7.957 0.170 RESID 77 (I): N 121.044 121.044 119.123 1.921 RESID 77 (I): HA 3.824 3.824 3.717 0.107 RESID 77 (I): C 177.219 177.219 177.619 -0.400 RESID 77 (I): CA 64.546 64.546 65.254 -0.708 RESID 77 (I): CB 37.147 37.147 37.784 -0.637 RESID 77 (I): H 8.715 8.715 7.587 1.128 RESID 78 (E): N 121.847 121.847 121.534 0.313 RESID 78 (E): HA 4.042 4.042 4.059 -0.017 RESID 78 (E): C 179.644 179.644 178.895 0.749 RESID 78 (E): CA 59.486 59.486 59.853 -0.367 RESID 78 (E): CB 28.986 28.986 29.376 -0.390 RESID 78 (E): H 8.161 8.161 7.822 0.339 RESID 79 (K): N 118.842 118.842 119.782 -0.940 RESID 79 (K): HA 3.962 3.962 4.051 -0.089 RESID 79 (K): C 179.729 179.729 179.277 0.452 RESID 79 (K): CA 59.741 59.741 58.835 0.906 RESID 79 (K): CB 32.430 32.430 32.036 0.394 RESID 79 (K): H 7.756 7.756 7.954 -0.198 RESID 80 (L): N 120.440 120.440 120.339 0.101 RESID 80 (L): HA 4.053 4.053 4.077 -0.024 RESID 80 (L): C 178.939 178.939 178.411 0.528 RESID 80 (L): CA 57.955 57.955 57.669 0.286 RESID 80 (L): CB 41.676 41.676 42.054 -0.378 RESID 80 (L): H 7.805 7.805 7.614 0.191 RESID 81 (L): N 119.519 119.519 118.840 0.679 RESID 81 (L): HA 3.955 3.955 3.992 -0.037 RESID 81 (L): C 179.366 179.366 177.643 1.723 RESID 81 (L): CA 57.776 57.776 57.241 0.535 RESID 81 (L): CB 41.617 41.617 41.484 0.133 RESID 81 (L): H 8.423 8.423 7.899 0.523 RESID 82 (K): N 119.070 119.070 117.293 1.777 RESID 82 (K): HA 4.131 4.131 4.011 0.120 RESID 82 (K): C 179.237 179.237 178.376 0.861 RESID 82 (K): CA 58.872 58.872 58.237 0.635 RESID 82 (K): CB 32.212 32.212 32.160 0.052 RESID 82 (K): H 7.804 7.804 7.563 0.241 RESID 83 (K): N 119.647 119.647 117.196 2.451 RESID 83 (K): HA 4.241 4.241 4.174 0.067 RESID 83 (K): C 178.234 178.234 177.015 1.219 RESID 83 (K): CA 57.328 57.328 57.234 0.094 RESID 83 (K): CB 32.189 32.189 32.663 -0.474 RESID 83 (K): H 7.737 7.737 7.570 0.167 RESID 84 (A): N 122.121 122.121 122.843 -0.722 RESID 84 (A): HA 4.070 4.070 4.248 -0.178 RESID 84 (A): C 179.003 179.003 176.845 2.158 RESID 84 (A): CA 53.922 53.922 52.678 1.244 RESID 84 (A): CB 18.175 18.175 17.885 0.290 RESID 84 (A): H 8.259 8.259 7.617 0.642 RESID 85 (G): N 105.518 105.518 110.916 -5.398 RESID 85 (G): C 174.759 174.759 172.410 2.349 RESID 85 (G): CA 45.737 45.737 45.127 0.610 RESID 85 (G): H 8.191 8.191 7.611 0.580 RESID 86 (S): N 114.680 114.680 114.416 0.264 RESID 86 (S): HA 4.512 4.512 4.532 -0.020 RESID 86 (S): C 174.452 174.452 173.709 0.743 RESID 86 (S): CA 58.641 58.641 57.661 0.980 RESID 86 (S): CB 63.751 63.751 65.146 -1.395 RESID 86 (S): H 7.884 7.884 8.150 -0.266 RESID 87 (L): N 122.300 122.300 121.941 0.359 RESID 87 (L): HA 4.332 4.332 4.038 0.294 RESID 87 (L): C 176.845 176.845 175.018 1.827 RESID 87 (L): CA 54.992 54.992 56.229 -1.237 RESID 87 (L): CB 41.924 41.924 41.667 0.257 RESID 87 (L): H 7.806 7.806 8.792 -0.986 RESID 88 (V): N 120.869 120.869 116.034 4.835 RESID 88 (V): HA 4.387 4.387 4.420 -0.033 RESID 88 (V): C 174.367 174.367 174.660 -0.293 RESID 88 (V): CA 59.756 59.756 58.600 1.156 RESID 88 (V): CB 32.378 32.378 32.257 0.121 RESID 88 (V): H 7.849 7.849 7.561 0.288 RESID 89 (P): HA 4.412 4.412 4.636 -0.224 RESID 89 (P): C 176.898 176.898 176.737 0.161 RESID 89 (P): CA 62.929 62.929 62.716 0.213 RESID 89 (P): CB 31.926 31.926 31.988 -0.062 RESID 90 (R): N 121.893 121.893 124.387 -2.494 RESID 90 (R): HA 4.291 4.291 4.155 0.136 RESID 90 (R): C 177.081 177.081 177.030 0.051 RESID 90 (R): CA 56.325 56.325 56.267 0.059 RESID 90 (R): CB 30.554 30.554 30.296 0.258 RESID 90 (R): H 8.528 8.528 8.448 0.080 RESID 91 (G): N 109.932 109.932 106.729 3.203 RESID 91 (G): C 174.324 174.324 174.314 0.010 RESID 91 (G): CA 45.293 45.293 44.661 0.632 RESID 91 (G): H 8.551 8.551 8.705 -0.154 RESID 92 (S): N 115.612 115.612 116.403 -0.791 RESID 92 (S): HA 4.407 4.407 4.520 -0.113 RESID 92 (S): C 174.463 174.463 173.703 0.760 RESID 92 (S): CA 58.310 58.310 58.283 0.027 RESID 92 (S): CB 63.616 63.616 62.564 1.052 RESID 92 (S): H 8.183 8.183 7.839 0.344 RESID 93 (Y): N 122.140 122.140 123.571 -1.431 RESID 93 (Y): HA 4.506 4.506 4.427 0.079 RESID 93 (Y): C 175.659 175.659 177.251 -1.592 RESID 93 (Y): CA 58.105 58.105 59.846 -1.740 RESID 93 (Y): CB 38.291 38.291 39.134 -0.843 RESID 93 (Y): H 8.206 8.206 7.774 0.432 RESID 94 (L): N 123.025 123.025 114.310 8.715 RESID 94 (L): HA 4.199 4.199 4.711 -0.512 RESID 94 (L): C 177.037 177.037 176.103 0.934 RESID 94 (L): CA 54.945 54.945 54.712 0.232 RESID 94 (L): CB 42.166 42.166 42.857 -0.691 RESID 94 (L): H 8.007 8.007 7.960 0.047 RESID 95 (E): N 120.848 120.848 122.420 -1.572 RESID 95 (E): HA 4.116 4.116 4.521 -0.405 RESID 95 (E): C 176.268 176.268 175.083 1.185 RESID 95 (E): CA 56.713 56.713 56.507 0.206 RESID 95 (E): CB 30.046 30.046 30.306 -0.260 RESID 95 (E): H 8.141 8.141 7.973 0.168 RESID 96 (H): N 119.288 119.288 124.746 -5.458 RESID 96 (H): HA 4.570 4.570 4.918 -0.348 RESID 96 (H): C 174.100 174.100 173.937 0.163 RESID 96 (H): CA 55.839 55.839 56.079 -0.240 RESID 96 (H): CB 30.404 30.404 30.385 0.019 RESID 96 (H): H 8.144 8.144 8.590 -0.446 RESID 97 (H): N 125.622 125.622 126.472 -0.850 RESID 97 (H): C 179.480 179.480 174.331 5.149 RESID 97 (H): CA 57.447 57.447 55.325 2.122 RESID 97 (H): CB 30.754 30.754 30.654 0.100 RESID 97 (H): H 8.017 8.017 8.476 -0.459 N HA C CA CB H RESID 3 (E): -0.332 0.324 0.529 0.373 0.810 -0.033 RESID 4 (E): -1.246 -0.020 0.106 0.512 -0.347 0.755 RESID 5 (R): 0.435 -0.142 -1.308 -0.402 -0.141 -0.668 RESID 6 (K): 1.041 -0.129 -0.130 0.420 0.453 -0.559 RESID 7 (K): -2.372 -0.019 0.311 -0.142 0.000 0.400 RESID 8 (L): -0.722 -0.062 -0.141 -0.452 -0.053 -0.290 RESID 9 (L): 3.654 -0.230 0.050 0.225 -0.079 0.425 RESID 10 (E): -0.991 0.049 1.035 0.566 0.169 0.045 RESID 11 (K): -0.469 -0.001 0.295 -0.356 -0.131 0.007 RESID 12 (L): 0.040 -0.050 -1.066 -0.205 0.911 0.817 RESID 13 (E): 0.530 -0.213 -1.556 0.994 0.547 0.691 RESID 14 (K): -2.476 -0.016 0.063 0.517 -0.242 -0.265 RESID 15 (I): -1.096 0.005 -0.506 -0.471 0.153 -0.445 RESID 16 (L): -0.459 -0.091 0.924 -0.602 -0.099 -0.064 RESID 17 (D): 1.083 -0.015 -0.481 -0.012 -0.772 0.423 RESID 18 (E): -0.001 -0.047 0.400 0.772 -0.616 0.108 RESID 19 (V): -0.964 -0.004 0.044 -1.264 -0.375 0.285 RESID 20 (T): 3.533 -0.316 0.298 1.529 -0.684 0.302 RESID 21 (D): -1.899 -0.079 -0.356 0.684 -0.317 -0.002 RESID 22 (G): -1.005 ----- 0.590 -0.009 ----- 0.136 RESID 23 (A): 1.375 0.451 0.041 -1.587 -0.067 -0.810 RESID 24 (P): ----- -0.082 0.462 0.598 -0.081 ----- RESID 25 (D): 1.586 -0.011 0.262 0.457 -0.006 0.112 RESID 26 (E): -2.233 -0.078 -0.923 0.904 -0.685 0.692 RESID 27 (A): -0.477 0.299 -0.814 -1.051 1.564 -0.788 RESID 28 (R): -0.237 -0.300 -0.229 0.870 -0.806 -0.090 RESID 29 (E): -0.254 -0.014 0.159 0.406 0.564 0.431 RESID 30 (R): -1.057 0.002 0.781 -0.167 -0.183 0.329 RESID 31 (I): 1.127 -0.046 -1.023 -1.351 -0.377 0.800 RESID 32 (E): 1.304 -0.029 0.328 0.096 0.462 0.414 RESID 33 (K): 0.387 -0.115 -0.870 0.996 -0.135 0.247 RESID 34 (L): -1.091 0.057 0.080 0.023 -0.030 0.035 RESID 35 (A): -1.070 -0.024 0.010 -0.291 0.218 0.242 RESID 36 (K): -0.564 -0.066 -0.448 -0.284 -0.218 -0.021 RESID 37 (D): 0.446 -0.020 0.757 -0.528 -0.946 0.567 RESID 38 (V): -1.271 -0.014 -0.649 -0.533 0.162 -0.028 RESID 39 (K): 1.641 -0.113 0.048 0.325 0.275 -0.004 RESID 40 (D): -2.254 0.033 -0.260 -0.660 -0.513 0.415 RESID 41 (E): 0.891 0.146 -1.580 -1.346 0.304 0.018 RESID 42 (L): 2.636 0.095 0.105 -0.649 0.174 0.176 RESID 43 (E): 3.691 -0.181 0.041 2.241 -0.728 0.353 RESID 44 (E): -4.276 0.200 0.547 -1.408 0.231 0.151 RESID 45 (G): 2.351 ----- 0.420 -0.205 ----- 0.512 RESID 46 (D): -2.878 0.015 0.247 -0.495 0.975 -0.037 RESID 47 (A): -3.405 -0.165 -0.191 0.141 -0.904 0.617 RESID 48 (K): -1.487 -0.160 -0.787 0.923 0.199 -0.086 RESID 49 (N): -0.090 -0.227 0.073 -0.172 0.201 -0.360 RESID 50 (M): 0.550 0.082 -0.141 -0.657 0.523 0.343 RESID 51 (I): 0.189 0.018 -0.288 -0.219 -0.034 0.430 RESID 52 (E): 0.738 -0.170 -1.169 0.395 -0.074 0.533 RESID 53 (K): -0.462 -0.073 0.219 0.980 -0.039 -0.487 RESID 54 (F): -0.640 -0.157 0.076 0.127 0.126 -0.327 RESID 55 (R): 0.718 -0.104 0.363 1.189 2.690 0.614 RESID 56 (D): 1.642 -0.010 0.939 0.096 -0.959 0.436 RESID 57 (E): 0.595 0.011 0.834 0.129 0.065 -0.035 RESID 58 (M): 1.912 0.114 -0.211 -0.806 -0.341 0.311 RESID 59 (E): 0.108 -0.072 0.053 0.479 -0.251 0.776 RESID 60 (Q): -1.598 -0.157 -0.394 -0.500 -0.728 0.022 RESID 61 (M): 0.710 -0.352 -0.170 0.491 -0.393 -0.203 RESID 62 (Y): -1.722 -0.025 -0.128 -1.022 0.114 0.177 RESID 63 (K): 0.943 -0.056 0.086 0.615 -0.159 0.221 RESID 64 (D): -2.969 0.077 0.197 -1.138 -0.079 0.134 RESID 65 (A): 1.819 -0.029 6.070 0.071 -1.763 0.174 RESID 66 (P): ----- -0.173 ----- 1.698 1.156 ----- RESID 67 (N): ----- -0.258 ----- 3.699 2.238 ----- RESID 68 (A): ----- 0.336 1.570 0.571 1.206 ----- RESID 69 (V): 2.701 -0.244 0.799 1.287 -0.138 -0.197 RESID 70 (M): -0.590 0.181 0.239 -1.556 0.191 -0.119 RESID 71 (E): 0.166 -0.187 0.207 0.519 0.676 0.248 RESID 72 (Q): -0.521 0.092 -0.005 -0.153 -0.609 0.106 RESID 73 (L): 1.035 -0.007 -0.288 0.384 -0.253 0.653 RESID 74 (L): 1.107 0.115 -0.202 -0.678 -0.196 0.798 RESID 75 (E): -0.145 0.233 1.060 -0.587 -0.685 -0.663 RESID 76 (E): 0.222 -0.014 0.569 0.028 -0.265 0.170 RESID 77 (I): 1.921 0.107 -0.400 -0.708 -0.637 1.128 RESID 78 (E): 0.313 -0.017 0.749 -0.367 -0.390 0.339 RESID 79 (K): -0.940 -0.089 0.452 0.906 0.394 -0.198 RESID 80 (L): 0.101 -0.024 0.528 0.286 -0.378 0.191 RESID 81 (L): 0.679 -0.037 1.723 0.535 0.133 0.523 RESID 82 (K): 1.777 0.120 0.861 0.635 0.052 0.241 RESID 83 (K): 2.451 0.067 1.219 0.094 -0.474 0.167 RESID 84 (A): -0.722 -0.178 2.158 1.244 0.290 0.642 RESID 85 (G): -5.398 ----- 2.349 0.610 ----- 0.580 RESID 86 (S): 0.264 -0.020 0.743 0.980 -1.395 -0.266 RESID 87 (L): 0.359 0.294 1.827 -1.237 0.257 -0.986 RESID 88 (V): 4.835 -0.033 -0.293 1.156 0.121 0.288 RESID 89 (P): ----- -0.224 0.161 0.213 -0.062 ----- RESID 90 (R): -2.494 0.136 0.051 0.059 0.258 0.080 RESID 91 (G): 3.203 ----- 0.010 0.632 ----- -0.154 RESID 92 (S): -0.791 -0.113 0.760 0.027 1.052 0.344 RESID 93 (Y): -1.431 0.079 -1.592 -1.740 -0.843 0.432 RESID 94 (L): 8.715 -0.512 0.934 0.232 -0.691 0.047 RESID 95 (E): -1.572 -0.405 1.185 0.206 -0.260 0.168 RESID 96 (H): -5.458 -0.348 0.163 -0.240 0.019 -0.446 RESID 97 (H): -0.850 ----- 5.149 2.122 0.100 -0.459 DATA CS_STAT_INFO N RMS: 2.049 ppm Count: 90 Average Difference: -0.028 +/- 2.060 ppm DATA CS_STAT_INFO HA RMS: 0.173 ppm Count: 99 Average Difference: 0.030 +/- 0.172 ppm DATA CS_STAT_INFO C RMS: 1.117 ppm Count: 94 Average Difference: -0.275 +/- 1.088 ppm DATA CS_STAT_INFO CA RMS: 0.886 ppm Count: 96 Average Difference: -0.125 +/- 0.881 ppm DATA CS_STAT_INFO CB RMS: 0.672 ppm Count: 92 Average Difference: 0.032 +/- 0.675 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 90 Average Difference: -0.141 +/- 0.407 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.316 4.316 4.545 -0.229 RESID 2 (Q): C 177.028 177.028 175.529 1.499 RESID 2 (Q): CA 56.800 56.800 56.068 0.732 RESID 2 (Q): CB 28.884 28.884 29.731 -0.847 RESID 3 (E): N 123.654 123.654 123.017 0.637 RESID 3 (E): HA 4.077 4.077 4.323 -0.246 RESID 3 (E): C 177.945 177.945 175.602 2.343 RESID 3 (E): CA 59.110 59.110 55.699 3.411 RESID 3 (E): CB 29.343 29.343 28.157 1.186 RESID 3 (E): H 8.995 8.995 8.323 0.672 RESID 4 (E): N 119.237 119.237 119.797 -0.560 RESID 4 (E): HA 4.069 4.069 3.885 0.184 RESID 4 (E): C 178.815 178.815 176.905 1.910 RESID 4 (E): CA 59.152 59.152 57.900 1.252 RESID 4 (E): CB 29.218 29.218 29.562 -0.344 RESID 4 (E): H 8.837 8.837 8.019 0.818 RESID 5 (R): N 120.052 120.052 117.470 2.582 RESID 5 (R): HA 3.951 3.951 4.022 -0.071 RESID 5 (R): C 177.324 177.324 177.844 -0.520 RESID 5 (R): CA 59.241 59.241 58.291 0.950 RESID 5 (R): CB 29.981 29.981 29.479 0.502 RESID 5 (R): H 7.884 7.884 8.448 -0.564 RESID 6 (K): N 119.327 119.327 118.703 0.624 RESID 6 (K): HA 3.980 3.980 4.041 -0.061 RESID 6 (K): C 178.939 178.939 179.010 -0.071 RESID 6 (K): CA 59.332 59.332 59.353 -0.021 RESID 6 (K): CB 32.154 32.154 31.615 0.539 RESID 6 (K): H 7.998 7.998 8.448 -0.450 RESID 7 (K): N 117.908 117.908 119.170 -1.262 RESID 7 (K): HA 4.096 4.096 4.069 0.027 RESID 7 (K): C 179.332 179.332 179.378 -0.046 RESID 7 (K): CA 58.767 58.767 58.699 0.068 RESID 7 (K): CB 32.297 32.297 31.798 0.499 RESID 7 (K): H 7.917 7.917 7.613 0.304 RESID 8 (L): N 120.724 120.724 118.940 1.784 RESID 8 (L): HA 4.049 4.049 4.068 -0.019 RESID 8 (L): C 178.490 178.490 178.802 -0.312 RESID 8 (L): CA 57.689 57.689 58.092 -0.403 RESID 8 (L): CB 41.605 41.605 40.720 0.885 RESID 8 (L): H 7.686 7.686 7.519 0.167 RESID 9 (L): N 118.886 118.886 116.908 1.978 RESID 9 (L): HA 3.938 3.938 4.098 -0.160 RESID 9 (L): C 178.981 178.981 178.792 0.189 RESID 9 (L): CA 57.958 57.958 57.955 0.003 RESID 9 (L): CB 40.842 40.842 40.880 -0.038 RESID 9 (L): H 8.158 8.158 7.381 0.777 RESID 10 (E): N 119.000 119.000 120.416 -1.416 RESID 10 (E): HA 4.052 4.052 3.891 0.161 RESID 10 (E): C 179.601 179.601 179.091 0.510 RESID 10 (E): CA 59.278 59.278 59.573 -0.295 RESID 10 (E): CB 29.286 29.286 29.323 -0.037 RESID 10 (E): H 8.069 8.069 8.695 -0.626 RESID 11 (K): N 119.446 119.446 119.317 0.129 RESID 11 (K): HA 4.083 4.083 4.022 0.061 RESID 11 (K): C 178.971 178.971 178.502 0.469 RESID 11 (K): CA 58.772 58.772 59.271 -0.499 RESID 11 (K): CB 31.996 31.996 32.378 -0.382 RESID 11 (K): H 7.676 7.676 7.410 0.266 RESID 12 (L): N 120.017 120.017 121.050 -1.033 RESID 12 (L): HA 3.884 3.884 3.890 -0.006 RESID 12 (L): C 177.977 177.977 178.428 -0.451 RESID 12 (L): CA 57.725 57.725 58.114 -0.390 RESID 12 (L): CB 41.577 41.577 41.886 -0.310 RESID 12 (L): H 8.378 8.378 7.698 0.680 RESID 13 (E): N 117.914 117.914 117.882 0.032 RESID 13 (E): HA 3.696 3.696 3.801 -0.105 RESID 13 (E): C 177.934 177.934 178.991 -1.057 RESID 13 (E): CA 60.116 60.116 59.560 0.556 RESID 13 (E): CB 29.398 29.398 29.130 0.268 RESID 13 (E): H 8.458 8.458 8.376 0.082 RESID 14 (K): N 117.629 117.629 120.767 -3.138 RESID 14 (K): HA 4.135 4.135 4.030 0.105 RESID 14 (K): C 179.227 179.227 178.908 0.319 RESID 14 (K): CA 58.866 58.866 59.340 -0.474 RESID 14 (K): CB 32.127 32.127 32.348 -0.221 RESID 14 (K): H 7.365 7.365 7.569 -0.204 RESID 15 (I): N 119.583 119.583 120.452 -0.869 RESID 15 (I): HA 3.777 3.777 3.666 0.111 RESID 15 (I): C 178.009 178.009 178.200 -0.191 RESID 15 (I): CA 64.889 64.889 65.148 -0.259 RESID 15 (I): CB 38.200 38.200 37.853 0.347 RESID 15 (I): H 7.726 7.726 7.872 -0.146 RESID 16 (L): N 118.601 118.601 119.361 -0.760 RESID 16 (L): HA 3.853 3.853 3.790 0.063 RESID 16 (L): C 179.729 179.729 179.006 0.723 RESID 16 (L): CA 57.842 57.842 58.174 -0.332 RESID 16 (L): CB 40.637 40.637 40.727 -0.090 RESID 16 (L): H 8.372 8.372 8.086 0.286 RESID 17 (D): N 120.008 120.008 119.399 0.609 RESID 17 (D): HA 4.336 4.336 4.379 -0.043 RESID 17 (D): C 178.148 178.148 178.743 -0.595 RESID 17 (D): CA 57.289 57.289 57.250 0.039 RESID 17 (D): CB 40.268 40.268 41.123 -0.855 RESID 17 (D): H 8.192 8.192 8.013 0.179 RESID 18 (E): N 119.362 119.362 119.169 0.193 RESID 18 (E): HA 4.151 4.151 4.108 0.043 RESID 18 (E): C 179.653 179.653 179.195 0.458 RESID 18 (E): CA 59.255 59.255 58.802 0.453 RESID 18 (E): CB 29.200 29.200 29.804 -0.604 RESID 18 (E): H 7.860 7.860 7.774 0.086 RESID 19 (V): N 118.483 118.483 119.368 -0.885 RESID 19 (V): HA 3.826 3.826 3.796 0.030 RESID 19 (V): C 177.496 177.496 176.994 0.502 RESID 19 (V): CA 64.897 64.897 66.253 -1.356 RESID 19 (V): CB 31.809 31.809 32.129 -0.320 RESID 19 (V): H 8.416 8.416 8.172 0.244 RESID 20 (T): N 112.904 112.904 110.887 2.017 RESID 20 (T): HA 3.856 3.856 4.099 -0.243 RESID 20 (T): C 175.894 175.894 177.237 -1.343 RESID 20 (T): CA 65.696 65.696 65.335 0.361 RESID 20 (T): CB 68.587 68.587 68.828 -0.241 RESID 20 (T): H 7.985 7.985 7.689 0.296 RESID 21 (D): N 120.510 120.510 122.321 -1.811 RESID 21 (D): HA 4.443 4.443 4.462 -0.019 RESID 21 (D): C 177.358 177.358 177.455 -0.097 RESID 21 (D): CA 56.368 56.368 56.295 0.073 RESID 21 (D): CB 40.873 40.873 40.923 -0.050 RESID 21 (D): H 7.935 7.935 8.122 -0.187 RESID 22 (G): N 106.730 106.730 107.345 -0.615 RESID 22 (G): C 174.004 174.004 173.913 0.091 RESID 22 (G): CA 44.827 44.827 44.403 0.424 RESID 22 (G): H 7.939 7.939 7.797 0.142 RESID 23 (A): N 124.286 124.286 123.886 0.400 RESID 23 (A): HA 4.508 4.508 4.598 -0.090 RESID 23 (A): C 174.921 174.921 176.812 -1.891 RESID 23 (A): CA 50.351 50.351 49.779 0.572 RESID 23 (A): CB 17.504 17.504 18.781 -1.277 RESID 23 (A): H 7.531 7.531 7.076 0.455 RESID 24 (P): HA 4.563 4.563 4.499 0.064 RESID 24 (P): C 177.571 177.571 176.327 1.244 RESID 24 (P): CA 62.490 62.490 62.747 -0.257 RESID 24 (P): CB 32.098 32.098 29.654 2.444 RESID 25 (D): N 122.828 122.828 120.125 2.703 RESID 25 (D): HA 4.255 4.255 4.104 0.151 RESID 25 (D): C 178.298 178.298 177.630 0.668 RESID 25 (D): CA 58.063 58.063 57.849 0.214 RESID 25 (D): CB 40.517 40.517 39.614 0.903 RESID 25 (D): H 8.779 8.779 8.371 0.408 RESID 26 (E): N 117.055 117.055 121.269 -4.214 RESID 26 (E): HA 4.135 4.135 4.038 0.097 RESID 26 (E): C 177.454 177.454 178.151 -0.697 RESID 26 (E): CA 59.224 59.224 58.603 0.621 RESID 26 (E): CB 28.554 28.554 29.478 -0.924 RESID 26 (E): H 9.324 9.324 8.353 0.971 RESID 27 (A): N 120.789 120.789 121.657 -0.868 RESID 27 (A): HA 4.411 4.411 4.229 0.182 RESID 27 (A): C 178.065 178.065 178.857 -0.792 RESID 27 (A): CA 52.879 52.879 53.491 -0.612 RESID 27 (A): CB 19.896 19.896 18.567 1.329 RESID 27 (A): H 7.474 7.474 7.802 -0.328 RESID 28 (R): N 118.872 118.872 118.896 -0.024 RESID 28 (R): HA 3.675 3.675 4.004 -0.329 RESID 28 (R): C 177.550 177.550 177.821 -0.271 RESID 28 (R): CA 60.602 60.602 59.470 1.132 RESID 28 (R): CB 29.544 29.544 30.354 -0.810 RESID 28 (R): H 7.803 7.803 7.753 0.050 RESID 29 (E): N 117.512 117.512 118.745 -1.233 RESID 29 (E): HA 4.042 4.042 4.022 0.020 RESID 29 (E): C 179.122 179.122 179.157 -0.035 RESID 29 (E): CA 59.607 59.607 59.321 0.286 RESID 29 (E): CB 29.241 29.241 29.029 0.212 RESID 29 (E): H 8.490 8.490 7.855 0.635 RESID 30 (R): N 119.240 119.240 118.411 0.829 RESID 30 (R): HA 4.134 4.134 4.117 0.017 RESID 30 (R): C 179.248 179.248 178.613 0.635 RESID 30 (R): CA 58.829 58.829 58.112 0.717 RESID 30 (R): CB 29.865 29.865 29.683 0.182 RESID 30 (R): H 7.789 7.789 7.525 0.264 RESID 31 (I): N 120.920 120.920 120.241 0.679 RESID 31 (I): HA 3.738 3.738 3.803 -0.065 RESID 31 (I): C 177.089 177.089 178.355 -1.266 RESID 31 (I): CA 63.818 63.818 65.185 -1.367 RESID 31 (I): CB 37.085 37.085 37.535 -0.450 RESID 31 (I): H 8.256 8.256 7.418 0.838 RESID 32 (E): N 120.281 120.281 119.765 0.516 RESID 32 (E): HA 3.936 3.936 4.025 -0.089 RESID 32 (E): C 179.429 179.429 179.235 0.194 RESID 32 (E): CA 59.559 59.559 59.380 0.179 RESID 32 (E): CB 29.403 29.403 28.929 0.474 RESID 32 (E): H 8.697 8.697 8.316 0.381 RESID 33 (K): N 119.737 119.737 119.847 -0.110 RESID 33 (K): HA 4.058 4.058 4.158 -0.100 RESID 33 (K): C 178.159 178.159 179.071 -0.912 RESID 33 (K): CA 59.411 59.411 58.319 1.091 RESID 33 (K): CB 32.050 32.050 32.255 -0.205 RESID 33 (K): H 7.764 7.764 7.409 0.355 RESID 34 (L): N 120.133 120.133 120.598 -0.465 RESID 34 (L): HA 4.232 4.232 4.512 -0.280 RESID 34 (L): C 178.629 178.629 178.783 -0.154 RESID 34 (L): CA 57.507 57.507 57.450 0.057 RESID 34 (L): CB 41.797 41.797 41.725 0.072 RESID 34 (L): H 7.790 7.790 7.930 -0.140 RESID 35 (A): N 119.492 119.492 121.275 -1.783 RESID 35 (A): HA 3.768 3.768 4.011 -0.243 RESID 35 (A): C 179.297 179.297 179.383 -0.086 RESID 35 (A): CA 55.023 55.023 55.500 -0.477 RESID 35 (A): CB 18.191 18.191 18.114 0.077 RESID 35 (A): H 8.634 8.634 8.178 0.456 RESID 36 (K): N 118.470 118.470 118.231 0.239 RESID 36 (K): HA 3.931 3.931 4.066 -0.135 RESID 36 (K): C 178.223 178.223 178.521 -0.298 RESID 36 (K): CA 59.195 59.195 59.281 -0.085 RESID 36 (K): CB 32.055 32.055 32.169 -0.114 RESID 36 (K): H 7.704 7.704 7.591 0.113 RESID 37 (D): N 120.075 120.075 119.778 0.297 RESID 37 (D): HA 4.403 4.403 4.423 -0.020 RESID 37 (D): C 179.334 179.334 178.543 0.791 RESID 37 (D): CA 57.181 57.181 57.658 -0.478 RESID 37 (D): CB 39.977 39.977 40.891 -0.914 RESID 37 (D): H 8.203 8.203 7.912 0.291 RESID 38 (V): N 118.202 118.202 119.603 -1.401 RESID 38 (V): HA 3.623 3.623 3.624 -0.001 RESID 38 (V): C 177.017 177.017 177.745 -0.728 RESID 38 (V): CA 65.668 65.668 66.062 -0.394 RESID 38 (V): CB 31.237 31.237 31.000 0.237 RESID 38 (V): H 8.215 8.215 8.097 0.118 RESID 39 (K): N 119.236 119.236 120.021 -0.785 RESID 39 (K): HA 3.810 3.810 3.995 -0.185 RESID 39 (K): C 178.575 178.575 179.350 -0.775 RESID 39 (K): CA 59.713 59.713 59.489 0.224 RESID 39 (K): CB 32.091 32.091 31.755 0.336 RESID 39 (K): H 7.780 7.780 7.621 0.159 RESID 40 (D): N 118.227 118.227 118.269 -0.042 RESID 40 (D): HA 4.452 4.452 4.450 0.002 RESID 40 (D): C 178.137 178.137 178.378 -0.241 RESID 40 (D): CA 56.423 56.423 57.752 -1.329 RESID 40 (D): CB 40.410 40.410 40.502 -0.092 RESID 40 (D): H 8.273 8.273 7.689 0.584 RESID 41 (E): N 119.896 119.896 119.551 0.345 RESID 41 (E): HA 4.231 4.231 4.224 0.007 RESID 41 (E): C 177.849 177.849 178.847 -0.998 RESID 41 (E): CA 57.385 57.385 58.559 -1.174 RESID 41 (E): CB 29.731 29.731 29.492 0.239 RESID 41 (E): H 7.875 7.875 7.639 0.236 RESID 42 (L): N 119.906 119.906 119.243 0.663 RESID 42 (L): HA 4.124 4.124 4.097 0.027 RESID 42 (L): C 178.276 178.276 178.616 -0.340 RESID 42 (L): CA 56.713 56.713 57.210 -0.497 RESID 42 (L): CB 42.148 42.148 41.868 0.280 RESID 42 (L): H 7.952 7.952 8.042 -0.090 RESID 43 (E): N 117.735 117.735 117.100 0.635 RESID 43 (E): HA 4.135 4.135 4.273 -0.138 RESID 43 (E): C 177.582 177.582 177.345 0.237 RESID 43 (E): CA 58.804 58.804 58.496 0.308 RESID 43 (E): CB 29.571 29.571 30.599 -1.028 RESID 43 (E): H 8.020 8.020 7.741 0.279 RESID 44 (E): N 116.308 116.308 114.431 1.877 RESID 44 (E): HA 4.416 4.416 4.513 -0.097 RESID 44 (E): C 177.133 177.133 176.987 0.146 RESID 44 (E): CA 56.448 56.448 56.350 0.098 RESID 44 (E): CB 31.114 31.114 31.448 -0.334 RESID 44 (E): H 8.128 8.128 8.169 -0.041 RESID 45 (G): N 109.450 109.450 110.315 -0.865 RESID 45 (G): C 173.685 173.685 172.927 0.758 RESID 45 (G): CA 45.374 45.374 44.366 1.008 RESID 45 (G): H 8.156 8.156 7.530 0.626 RESID 46 (D): N 120.995 120.995 120.461 0.534 RESID 46 (D): HA 4.688 4.688 4.760 -0.072 RESID 46 (D): C 176.375 176.375 175.909 0.466 RESID 46 (D): CA 53.625 53.625 53.173 0.452 RESID 46 (D): CB 41.207 41.207 41.773 -0.566 RESID 46 (D): H 8.467 8.467 8.298 0.169 RESID 47 (A): N 124.626 124.626 129.057 -4.431 RESID 47 (A): HA 4.123 4.123 4.049 0.074 RESID 47 (A): C 178.084 178.084 178.337 -0.253 RESID 47 (A): CA 53.941 53.941 54.550 -0.609 RESID 47 (A): CB 18.984 18.984 19.044 -0.060 RESID 47 (A): H 8.483 8.483 8.654 -0.171 RESID 48 (K): N 118.214 118.214 119.663 -1.449 RESID 48 (K): HA 3.801 3.801 3.936 -0.135 RESID 48 (K): C 177.582 177.582 177.998 -0.416 RESID 48 (K): CA 60.112 60.112 59.479 0.633 RESID 48 (K): CB 32.160 32.160 31.958 0.202 RESID 48 (K): H 8.349 8.349 8.089 0.260 RESID 49 (N): N 116.387 116.387 117.406 -1.019 RESID 49 (N): HA 4.508 4.508 4.742 -0.234 RESID 49 (N): C 177.753 177.753 177.638 0.115 RESID 49 (N): CA 55.981 55.981 55.714 0.267 RESID 49 (N): CB 38.365 38.365 38.595 -0.230 RESID 49 (N): H 8.184 8.184 8.178 0.006 RESID 50 (M): N 118.627 118.627 118.260 0.367 RESID 50 (M): HA 4.335 4.335 4.310 0.025 RESID 50 (M): C 178.683 178.683 178.891 -0.208 RESID 50 (M): CA 57.203 57.203 57.373 -0.170 RESID 50 (M): CB 32.289 32.289 31.738 0.551 RESID 50 (M): H 8.189 8.189 7.476 0.713 RESID 51 (I): N 120.778 120.778 120.030 0.748 RESID 51 (I): HA 3.693 3.693 3.714 -0.021 RESID 51 (I): C 177.667 177.667 177.755 -0.088 RESID 51 (I): CA 65.364 65.364 65.592 -0.228 RESID 51 (I): CB 37.284 37.284 37.282 0.002 RESID 51 (I): H 8.475 8.475 7.865 0.610 RESID 52 (E): N 120.715 120.715 119.757 0.958 RESID 52 (E): HA 3.839 3.839 4.087 -0.248 RESID 52 (E): C 178.201 178.201 179.122 -0.921 RESID 52 (E): CA 60.127 60.127 59.265 0.862 RESID 52 (E): CB 29.246 29.246 29.159 0.087 RESID 52 (E): H 8.372 8.372 7.840 0.532 RESID 53 (K): N 118.426 118.426 119.662 -1.236 RESID 53 (K): HA 4.130 4.130 4.151 -0.021 RESID 53 (K): C 179.163 179.163 178.713 0.450 RESID 53 (K): CA 59.087 59.087 58.299 0.788 RESID 53 (K): CB 32.150 32.150 32.124 0.026 RESID 53 (K): H 7.766 7.766 8.129 -0.363 RESID 54 (F): N 120.522 120.522 121.151 -0.629 RESID 54 (F): HA 4.102 4.102 4.205 -0.103 RESID 54 (F): C 176.920 176.920 176.896 0.024 RESID 54 (F): CA 61.537 61.537 61.828 -0.291 RESID 54 (F): CB 39.412 39.412 39.288 0.124 RESID 54 (F): H 7.990 7.990 8.370 -0.380 RESID 55 (R): N 120.870 120.870 119.193 1.677 RESID 55 (R): HA 3.826 3.826 3.937 -0.111 RESID 55 (R): C 178.383 178.383 178.220 0.163 RESID 55 (R): CA 59.960 59.960 58.759 1.201 RESID 55 (R): CB 32.115 32.115 29.430 2.685 RESID 55 (R): H 8.774 8.774 8.260 0.514 RESID 56 (D): N 119.776 119.776 118.405 1.371 RESID 56 (D): HA 4.327 4.327 4.382 -0.055 RESID 56 (D): C 179.398 179.398 178.115 1.283 RESID 56 (D): CA 57.556 57.556 57.791 -0.235 RESID 56 (D): CB 39.817 39.817 40.784 -0.967 RESID 56 (D): H 8.491 8.491 7.815 0.676 RESID 57 (E): N 120.418 120.418 119.987 0.431 RESID 57 (E): HA 4.053 4.053 3.987 0.066 RESID 57 (E): C 179.708 179.708 178.585 1.123 RESID 57 (E): CA 58.894 58.894 58.900 -0.006 RESID 57 (E): CB 29.376 29.376 29.391 -0.015 RESID 57 (E): H 7.894 7.894 7.651 0.243 RESID 58 (M): N 119.674 119.674 119.001 0.673 RESID 58 (M): HA 4.090 4.090 3.966 0.124 RESID 58 (M): C 178.137 178.137 178.339 -0.202 RESID 58 (M): CA 58.568 58.568 57.958 0.610 RESID 58 (M): CB 31.846 31.846 32.212 -0.366 RESID 58 (M): H 8.352 8.352 7.966 0.386 RESID 59 (E): N 119.770 119.770 118.375 1.395 RESID 59 (E): HA 3.950 3.950 4.073 -0.123 RESID 59 (E): C 178.939 178.939 178.735 0.204 RESID 59 (E): CA 59.744 59.744 59.163 0.581 RESID 59 (E): CB 29.177 29.177 29.510 -0.333 RESID 59 (E): H 8.717 8.717 8.127 0.590 RESID 60 (Q): N 117.895 117.895 120.202 -2.307 RESID 60 (Q): HA 3.971 3.971 4.053 -0.082 RESID 60 (Q): C 178.052 178.052 178.687 -0.635 RESID 60 (Q): CA 58.254 58.254 59.120 -0.865 RESID 60 (Q): CB 28.118 28.118 28.762 -0.644 RESID 60 (Q): H 7.613 7.613 7.784 -0.171 RESID 61 (M): N 118.464 118.464 116.138 2.326 RESID 61 (M): HA 4.080 4.080 4.269 -0.189 RESID 61 (M): C 178.545 178.545 178.421 0.124 RESID 61 (M): CA 58.972 58.972 58.285 0.687 RESID 61 (M): CB 32.309 32.309 32.539 -0.230 RESID 61 (M): H 7.943 7.943 7.970 -0.027 RESID 62 (Y): N 119.118 119.118 123.275 -4.157 RESID 62 (Y): HA 4.160 4.160 4.434 -0.274 RESID 62 (Y): C 176.118 176.118 176.877 -0.759 RESID 62 (Y): CA 60.251 60.251 61.179 -0.928 RESID 62 (Y): CB 38.389 38.389 38.593 -0.204 RESID 62 (Y): H 8.313 8.313 7.864 0.449 RESID 63 (K): N 117.899 117.899 117.919 -0.020 RESID 63 (K): HA 3.796 3.796 3.829 -0.033 RESID 63 (K): C 178.470 178.470 177.705 0.765 RESID 63 (K): CA 58.802 58.802 58.634 0.168 RESID 63 (K): CB 32.018 32.018 32.247 -0.229 RESID 63 (K): H 7.806 7.806 7.983 -0.177 RESID 64 (D): N 116.931 116.931 118.150 -1.219 RESID 64 (D): HA 4.485 4.485 4.530 -0.045 RESID 64 (D): C 176.460 176.460 175.674 0.786 RESID 64 (D): CA 55.640 55.640 54.793 0.847 RESID 64 (D): CB 41.196 41.196 41.876 -0.680 RESID 64 (D): H 7.771 7.771 7.756 0.015 RESID 65 (A): N 121.417 121.417 121.748 -0.331 RESID 65 (A): HA 4.592 4.592 4.688 -0.096 RESID 65 (A): C 180.460 180.460 174.598 5.862 RESID 65 (A): CA 50.223 50.223 49.493 0.730 RESID 65 (A): CB 18.275 18.275 19.457 -1.182 RESID 65 (A): H 7.536 7.536 7.307 0.229 RESID 66 (P): HA 3.972 3.972 3.859 0.113 RESID 66 (P): CA 64.059 64.059 62.372 1.687 RESID 66 (P): CB 31.377 31.377 30.684 0.693 RESID 67 (N): HA 4.450 4.450 4.943 -0.493 RESID 67 (N): CA 56.342 56.342 52.302 4.040 RESID 67 (N): CB 40.583 40.583 41.745 -1.162 RESID 68 (A): HA 4.287 4.287 4.138 0.149 RESID 68 (A): C 180.039 180.039 179.142 0.897 RESID 68 (A): CA 54.958 54.958 55.145 -0.187 RESID 68 (A): CB 18.837 18.837 18.649 0.188 RESID 69 (V): N 119.699 119.699 118.555 1.144 RESID 69 (V): HA 3.809 3.809 4.132 -0.323 RESID 69 (V): C 178.578 178.578 178.754 -0.176 RESID 69 (V): CA 65.910 65.910 65.438 0.472 RESID 69 (V): CB 31.321 31.321 31.575 -0.254 RESID 69 (V): H 7.968 7.968 8.165 -0.197 RESID 70 (M): N 119.158 119.158 118.658 0.500 RESID 70 (M): HA 4.411 4.411 4.108 0.303 RESID 70 (M): C 177.858 177.858 177.671 0.187 RESID 70 (M): CA 56.540 56.540 58.364 -1.824 RESID 70 (M): CB 31.927 31.927 32.238 -0.311 RESID 70 (M): H 8.195 8.195 8.047 0.148 RESID 71 (E): N 119.109 119.109 119.160 -0.051 RESID 71 (E): HA 3.522 3.522 3.452 0.070 RESID 71 (E): C 178.949 178.949 178.367 0.582 RESID 71 (E): CA 59.801 59.801 59.079 0.722 RESID 71 (E): CB 29.687 29.687 29.173 0.514 RESID 71 (E): H 8.122 8.122 7.997 0.126 RESID 72 (Q): N 118.471 118.471 118.659 -0.188 RESID 72 (Q): HA 4.122 4.122 3.961 0.161 RESID 72 (Q): C 178.597 178.597 178.322 0.275 RESID 72 (Q): CA 58.515 58.515 58.687 -0.172 RESID 72 (Q): CB 28.111 28.111 28.477 -0.366 RESID 72 (Q): H 7.662 7.662 7.458 0.204 RESID 73 (L): N 120.880 120.880 119.454 1.426 RESID 73 (L): HA 4.044 4.044 4.105 -0.061 RESID 73 (L): C 178.992 178.992 179.042 -0.050 RESID 73 (L): CA 58.047 58.047 57.209 0.838 RESID 73 (L): CB 41.377 41.377 40.677 0.700 RESID 73 (L): H 8.170 8.170 7.455 0.715 RESID 74 (L): N 119.628 119.628 119.859 -0.231 RESID 74 (L): HA 3.952 3.952 3.821 0.131 RESID 74 (L): C 179.088 179.088 178.972 0.116 RESID 74 (L): CA 57.774 57.774 58.792 -1.018 RESID 74 (L): CB 41.067 41.067 41.153 -0.086 RESID 74 (L): H 8.396 8.396 7.543 0.853 RESID 75 (E): N 119.588 119.588 118.327 1.261 RESID 75 (E): HA 4.045 4.045 3.943 0.102 RESID 75 (E): C 179.772 179.772 179.426 0.346 RESID 75 (E): CA 59.261 59.261 59.385 -0.124 RESID 75 (E): CB 28.867 28.867 29.246 -0.379 RESID 75 (E): H 7.622 7.622 8.005 -0.383 RESID 76 (E): N 118.750 118.750 119.090 -0.340 RESID 76 (E): HA 4.089 4.089 4.091 -0.002 RESID 76 (E): C 180.103 180.103 179.051 1.052 RESID 76 (E): CA 59.109 59.109 59.001 0.109 RESID 76 (E): CB 29.365 29.365 29.585 -0.221 RESID 76 (E): H 8.127 8.127 7.582 0.545 RESID 77 (I): N 121.044 121.044 119.784 1.260 RESID 77 (I): HA 3.824 3.824 3.607 0.217 RESID 77 (I): C 177.219 177.219 177.911 -0.692 RESID 77 (I): CA 64.546 64.546 65.557 -1.011 RESID 77 (I): CB 37.147 37.147 37.609 -0.462 RESID 77 (I): H 8.715 8.715 7.962 0.753 RESID 78 (E): N 121.847 121.847 120.409 1.438 RESID 78 (E): HA 4.042 4.042 3.908 0.134 RESID 78 (E): C 179.644 179.644 178.729 0.915 RESID 78 (E): CA 59.486 59.486 60.143 -0.657 RESID 78 (E): CB 28.986 28.986 29.345 -0.359 RESID 78 (E): H 8.161 8.161 8.201 -0.040 RESID 79 (K): N 118.842 118.842 118.962 -0.120 RESID 79 (K): HA 3.962 3.962 4.115 -0.153 RESID 79 (K): C 179.729 179.729 179.319 0.410 RESID 79 (K): CA 59.741 59.741 58.960 0.781 RESID 79 (K): CB 32.430 32.430 32.403 0.027 RESID 79 (K): H 7.756 7.756 7.523 0.233 RESID 80 (L): N 120.440 120.440 120.024 0.416 RESID 80 (L): HA 4.053 4.053 4.115 -0.062 RESID 80 (L): C 178.939 178.939 179.265 -0.326 RESID 80 (L): CA 57.955 57.955 57.596 0.359 RESID 80 (L): CB 41.676 41.676 40.813 0.863 RESID 80 (L): H 7.805 7.805 7.723 0.082 RESID 81 (L): N 119.519 119.519 120.706 -1.187 RESID 81 (L): HA 3.955 3.955 4.108 -0.153 RESID 81 (L): C 179.366 179.366 178.512 0.854 RESID 81 (L): CA 57.776 57.776 57.759 0.017 RESID 81 (L): CB 41.617 41.617 41.982 -0.365 RESID 81 (L): H 8.423 8.423 8.080 0.343 RESID 82 (K): N 119.070 119.070 118.064 1.006 RESID 82 (K): HA 4.131 4.131 4.063 0.068 RESID 82 (K): C 179.237 179.237 178.277 0.960 RESID 82 (K): CA 58.872 58.872 58.810 0.062 RESID 82 (K): CB 32.212 32.212 32.604 -0.392 RESID 82 (K): H 7.804 7.804 7.601 0.203 RESID 83 (K): N 119.647 119.647 117.333 2.314 RESID 83 (K): HA 4.241 4.241 4.162 0.079 RESID 83 (K): C 178.234 178.234 177.033 1.201 RESID 83 (K): CA 57.328 57.328 57.732 -0.404 RESID 83 (K): CB 32.189 32.189 32.761 -0.572 RESID 83 (K): H 7.737 7.737 7.875 -0.138 RESID 84 (A): N 122.121 122.121 120.968 1.153 RESID 84 (A): HA 4.070 4.070 4.548 -0.478 RESID 84 (A): C 179.003 179.003 177.465 1.538 RESID 84 (A): CA 53.922 53.922 51.209 2.713 RESID 84 (A): CB 18.175 18.175 18.877 -0.702 RESID 84 (A): H 8.259 8.259 7.463 0.796 RESID 85 (G): N 105.518 105.518 113.288 -7.770 RESID 85 (G): C 174.759 174.759 174.835 -0.076 RESID 85 (G): CA 45.737 45.737 45.744 -0.007 RESID 85 (G): H 8.191 8.191 8.677 -0.486 RESID 86 (S): N 114.680 114.680 117.094 -2.414 RESID 86 (S): HA 4.512 4.512 4.106 0.406 RESID 86 (S): C 174.452 174.452 175.454 -1.002 RESID 86 (S): CA 58.641 58.641 59.702 -1.061 RESID 86 (S): CB 63.751 63.751 63.126 0.625 RESID 86 (S): H 7.884 7.884 8.202 -0.318 RESID 87 (L): N 122.300 122.300 119.092 3.208 RESID 87 (L): HA 4.332 4.332 4.046 0.286 RESID 87 (L): C 176.845 176.845 175.615 1.230 RESID 87 (L): CA 54.992 54.992 56.340 -1.348 RESID 87 (L): CB 41.924 41.924 41.199 0.725 RESID 87 (L): H 7.806 7.806 8.615 -0.809 RESID 88 (V): N 120.869 120.869 121.334 -0.465 RESID 88 (V): HA 4.387 4.387 4.407 -0.020 RESID 88 (V): C 174.367 174.367 174.524 -0.157 RESID 88 (V): CA 59.756 59.756 60.082 -0.326 RESID 88 (V): CB 32.378 32.378 32.554 -0.176 RESID 88 (V): H 7.849 7.849 7.619 0.230 RESID 89 (P): HA 4.412 4.412 4.538 -0.126 RESID 89 (P): C 176.898 176.898 176.321 0.577 RESID 89 (P): CA 62.929 62.929 63.116 -0.187 RESID 89 (P): CB 31.926 31.926 30.770 1.156 RESID 90 (R): N 121.893 121.893 124.537 -2.644 RESID 90 (R): HA 4.291 4.291 4.497 -0.206 RESID 90 (R): C 177.081 177.081 176.373 0.708 RESID 90 (R): CA 56.325 56.325 56.147 0.178 RESID 90 (R): CB 30.554 30.554 30.277 0.277 RESID 90 (R): H 8.528 8.528 8.396 0.132 RESID 91 (G): N 109.932 109.932 110.918 -0.986 RESID 91 (G): C 174.324 174.324 174.272 0.052 RESID 91 (G): CA 45.293 45.293 44.965 0.328 RESID 91 (G): H 8.551 8.551 8.279 0.272 RESID 92 (S): N 115.612 115.612 113.455 2.157 RESID 92 (S): HA 4.407 4.407 4.228 0.179 RESID 92 (S): C 174.463 174.463 173.358 1.105 RESID 92 (S): CA 58.310 58.310 58.776 -0.466 RESID 92 (S): CB 63.616 63.616 62.941 0.675 RESID 92 (S): H 8.183 8.183 8.410 -0.227 RESID 93 (Y): N 122.140 122.140 121.559 0.581 RESID 93 (Y): HA 4.506 4.506 4.540 -0.034 RESID 93 (Y): C 175.659 175.659 174.872 0.787 RESID 93 (Y): CA 58.105 58.105 57.886 0.219 RESID 93 (Y): CB 38.291 38.291 39.111 -0.820 RESID 93 (Y): H 8.206 8.206 7.600 0.606 RESID 94 (L): N 123.025 123.025 128.883 -5.858 RESID 94 (L): HA 4.199 4.199 4.473 -0.274 RESID 94 (L): C 177.037 177.037 175.367 1.670 RESID 94 (L): CA 54.945 54.945 54.265 0.680 RESID 94 (L): CB 42.166 42.166 44.060 -1.894 RESID 94 (L): H 8.007 8.007 7.936 0.071 RESID 95 (E): N 120.848 120.848 127.131 -6.283 RESID 95 (E): HA 4.116 4.116 4.187 -0.071 RESID 95 (E): C 176.268 176.268 175.613 0.655 RESID 95 (E): CA 56.713 56.713 55.902 0.811 RESID 95 (E): CB 30.046 30.046 28.729 1.317 RESID 95 (E): H 8.141 8.141 8.653 -0.512 RESID 96 (H): N 119.288 119.288 124.076 -4.788 RESID 96 (H): HA 4.570 4.570 4.556 0.014 RESID 96 (H): C 174.100 174.100 174.803 -0.703 RESID 96 (H): CA 55.839 55.839 56.125 -0.286 RESID 96 (H): CB 30.404 30.404 29.708 0.696 RESID 96 (H): H 8.144 8.144 8.414 -0.270 RESID 97 (H): N 125.622 125.622 127.972 -2.350 RESID 97 (H): C 179.480 179.480 173.897 5.583 RESID 97 (H): CA 57.447 57.447 55.305 2.142 RESID 97 (H): CB 30.754 30.754 29.270 1.484 RESID 97 (H): H 8.017 8.017 8.682 -0.665 N HA C CA CB H RESID 3 (E): 0.637 -0.246 2.343 3.411 1.186 0.672 RESID 4 (E): -0.560 0.184 1.910 1.252 -0.344 0.818 RESID 5 (R): 2.582 -0.071 -0.520 0.950 0.502 -0.564 RESID 6 (K): 0.624 -0.061 -0.071 -0.021 0.539 -0.450 RESID 7 (K): -1.262 0.027 -0.046 0.068 0.499 0.304 RESID 8 (L): 1.784 -0.019 -0.312 -0.403 0.885 0.167 RESID 9 (L): 1.978 -0.160 0.189 0.003 -0.038 0.777 RESID 10 (E): -1.416 0.161 0.510 -0.295 -0.037 -0.626 RESID 11 (K): 0.129 0.061 0.469 -0.499 -0.382 0.266 RESID 12 (L): -1.033 -0.006 -0.451 -0.390 -0.310 0.680 RESID 13 (E): 0.032 -0.105 -1.057 0.556 0.268 0.082 RESID 14 (K): -3.138 0.105 0.319 -0.474 -0.221 -0.204 RESID 15 (I): -0.869 0.111 -0.191 -0.259 0.347 -0.146 RESID 16 (L): -0.760 0.063 0.723 -0.332 -0.090 0.286 RESID 17 (D): 0.609 -0.043 -0.595 0.039 -0.855 0.179 RESID 18 (E): 0.193 0.043 0.458 0.453 -0.604 0.086 RESID 19 (V): -0.885 0.030 0.502 -1.356 -0.320 0.244 RESID 20 (T): 2.017 -0.243 -1.343 0.361 -0.241 0.296 RESID 21 (D): -1.811 -0.019 -0.097 0.073 -0.050 -0.187 RESID 22 (G): -0.615 ----- 0.091 0.424 ----- 0.142 RESID 23 (A): 0.400 -0.090 -1.891 0.572 -1.277 0.455 RESID 24 (P): ----- 0.064 1.244 -0.257 2.444 ----- RESID 25 (D): 2.703 0.151 0.668 0.214 0.903 0.408 RESID 26 (E): -4.214 0.097 -0.697 0.621 -0.924 0.971 RESID 27 (A): -0.868 0.182 -0.792 -0.612 1.329 -0.328 RESID 28 (R): -0.024 -0.329 -0.271 1.132 -0.810 0.050 RESID 29 (E): -1.233 0.020 -0.035 0.286 0.212 0.635 RESID 30 (R): 0.829 0.017 0.635 0.717 0.182 0.264 RESID 31 (I): 0.679 -0.065 -1.266 -1.367 -0.450 0.838 RESID 32 (E): 0.516 -0.089 0.194 0.179 0.474 0.381 RESID 33 (K): -0.110 -0.100 -0.912 1.091 -0.205 0.355 RESID 34 (L): -0.465 -0.280 -0.154 0.057 0.072 -0.140 RESID 35 (A): -1.783 -0.243 -0.086 -0.477 0.077 0.456 RESID 36 (K): 0.239 -0.135 -0.298 -0.085 -0.114 0.113 RESID 37 (D): 0.297 -0.020 0.791 -0.478 -0.914 0.291 RESID 38 (V): -1.401 -0.001 -0.728 -0.394 0.237 0.118 RESID 39 (K): -0.785 -0.185 -0.775 0.224 0.336 0.159 RESID 40 (D): -0.042 0.002 -0.241 -1.329 -0.092 0.584 RESID 41 (E): 0.345 0.007 -0.998 -1.174 0.239 0.236 RESID 42 (L): 0.663 0.027 -0.340 -0.497 0.280 -0.090 RESID 43 (E): 0.635 -0.138 0.237 0.308 -1.028 0.279 RESID 44 (E): 1.877 -0.097 0.146 0.098 -0.334 -0.041 RESID 45 (G): -0.865 ----- 0.758 1.008 ----- 0.626 RESID 46 (D): 0.534 -0.072 0.466 0.452 -0.566 0.169 RESID 47 (A): -4.431 0.074 -0.253 -0.609 -0.060 -0.171 RESID 48 (K): -1.449 -0.135 -0.416 0.633 0.202 0.260 RESID 49 (N): -1.019 -0.234 0.115 0.267 -0.230 0.006 RESID 50 (M): 0.367 0.025 -0.208 -0.170 0.551 0.713 RESID 51 (I): 0.748 -0.021 -0.088 -0.228 0.002 0.610 RESID 52 (E): 0.958 -0.248 -0.921 0.862 0.087 0.532 RESID 53 (K): -1.236 -0.021 0.450 0.788 0.026 -0.363 RESID 54 (F): -0.629 -0.103 0.024 -0.291 0.124 -0.380 RESID 55 (R): 1.677 -0.111 0.163 1.201 2.685 0.514 RESID 56 (D): 1.371 -0.055 1.283 -0.235 -0.967 0.676 RESID 57 (E): 0.431 0.066 1.123 -0.006 -0.015 0.243 RESID 58 (M): 0.673 0.124 -0.202 0.610 -0.366 0.386 RESID 59 (E): 1.395 -0.123 0.204 0.581 -0.333 0.590 RESID 60 (Q): -2.307 -0.082 -0.635 -0.865 -0.644 -0.171 RESID 61 (M): 2.326 -0.189 0.124 0.687 -0.230 -0.027 RESID 62 (Y): -4.157 -0.274 -0.759 -0.928 -0.204 0.449 RESID 63 (K): -0.020 -0.033 0.765 0.168 -0.229 -0.177 RESID 64 (D): -1.219 -0.045 0.786 0.847 -0.680 0.015 RESID 65 (A): -0.331 -0.096 5.862 0.730 -1.182 0.229 RESID 66 (P): ----- 0.113 ----- 1.687 0.693 ----- RESID 67 (N): ----- -0.493 ----- 4.040 -1.162 ----- RESID 68 (A): ----- 0.149 0.897 -0.187 0.188 ----- RESID 69 (V): 1.144 -0.323 -0.176 0.472 -0.254 -0.197 RESID 70 (M): 0.500 0.303 0.187 -1.824 -0.311 0.148 RESID 71 (E): -0.051 0.070 0.582 0.722 0.514 0.126 RESID 72 (Q): -0.188 0.161 0.275 -0.172 -0.366 0.204 RESID 73 (L): 1.426 -0.061 -0.050 0.838 0.700 0.715 RESID 74 (L): -0.231 0.131 0.116 -1.018 -0.086 0.853 RESID 75 (E): 1.261 0.102 0.346 -0.124 -0.379 -0.383 RESID 76 (E): -0.340 -0.002 1.052 0.109 -0.221 0.545 RESID 77 (I): 1.260 0.217 -0.692 -1.011 -0.462 0.753 RESID 78 (E): 1.438 0.134 0.915 -0.657 -0.359 -0.040 RESID 79 (K): -0.120 -0.153 0.410 0.781 0.027 0.233 RESID 80 (L): 0.416 -0.062 -0.326 0.359 0.863 0.082 RESID 81 (L): -1.187 -0.153 0.854 0.017 -0.365 0.343 RESID 82 (K): 1.006 0.068 0.960 0.062 -0.392 0.203 RESID 83 (K): 2.314 0.079 1.201 -0.404 -0.572 -0.138 RESID 84 (A): 1.153 -0.478 1.538 2.713 -0.702 0.796 RESID 85 (G): -7.770 ----- -0.076 -0.007 ----- -0.486 RESID 86 (S): -2.414 0.406 -1.002 -1.061 0.625 -0.318 RESID 87 (L): 3.208 0.286 1.230 -1.348 0.725 -0.809 RESID 88 (V): -0.465 -0.020 -0.157 -0.326 -0.176 0.230 RESID 89 (P): ----- -0.126 0.577 -0.187 1.156 ----- RESID 90 (R): -2.644 -0.206 0.708 0.178 0.277 0.132 RESID 91 (G): -0.986 ----- 0.052 0.328 ----- 0.272 RESID 92 (S): 2.157 0.179 1.105 -0.466 0.675 -0.227 RESID 93 (Y): 0.581 -0.034 0.787 0.219 -0.820 0.606 RESID 94 (L): -5.858 -0.274 1.670 0.680 -1.894 0.071 RESID 95 (E): -6.283 -0.071 0.655 0.811 1.317 -0.512 RESID 96 (H): -4.788 0.014 -0.703 -0.286 0.696 -0.270 RESID 97 (H): -2.350 ----- 5.583 2.142 1.484 -0.665 DATA CS_STAT_INFO N RMS: 1.982 ppm Count: 90 Average Difference: 0.317 +/- 1.968 ppm DATA CS_STAT_INFO HA RMS: 0.178 ppm Count: 99 Average Difference: 0.033 +/- 0.176 ppm DATA CS_STAT_INFO C RMS: 1.135 ppm Count: 94 Average Difference: -0.276 +/- 1.107 ppm DATA CS_STAT_INFO CA RMS: 0.924 ppm Count: 96 Average Difference: -0.164 +/- 0.914 ppm DATA CS_STAT_INFO CB RMS: 0.726 ppm Count: 92 Average Difference: 0.001 +/- 0.730 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 90 Average Difference: -0.176 +/- 0.393 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.316 4.316 4.549 -0.233 RESID 2 (Q): C 177.028 177.028 175.964 1.064 RESID 2 (Q): CA 56.800 56.800 55.166 1.634 RESID 2 (Q): CB 28.884 28.884 29.992 -1.108 RESID 3 (E): N 123.654 123.654 121.135 2.519 RESID 3 (E): HA 4.077 4.077 4.002 0.075 RESID 3 (E): C 177.945 177.945 178.506 -0.561 RESID 3 (E): CA 59.110 59.110 58.481 0.629 RESID 3 (E): CB 29.343 29.343 29.641 -0.298 RESID 3 (E): H 8.995 8.995 9.024 -0.029 RESID 4 (E): N 119.237 119.237 119.112 0.125 RESID 4 (E): HA 4.069 4.069 4.018 0.051 RESID 4 (E): C 178.815 178.815 178.990 -0.175 RESID 4 (E): CA 59.152 59.152 59.373 -0.221 RESID 4 (E): CB 29.218 29.218 29.169 0.049 RESID 4 (E): H 8.837 8.837 8.703 0.134 RESID 5 (R): N 120.052 120.052 119.619 0.433 RESID 5 (R): HA 3.951 3.951 4.126 -0.175 RESID 5 (R): C 177.324 177.324 178.399 -1.075 RESID 5 (R): CA 59.241 59.241 58.564 0.677 RESID 5 (R): CB 29.981 29.981 30.307 -0.326 RESID 5 (R): H 7.884 7.884 7.789 0.095 RESID 6 (K): N 119.327 119.327 119.962 -0.635 RESID 6 (K): HA 3.980 3.980 4.104 -0.124 RESID 6 (K): C 178.939 178.939 179.093 -0.154 RESID 6 (K): CA 59.332 59.332 58.674 0.658 RESID 6 (K): CB 32.154 32.154 31.995 0.159 RESID 6 (K): H 7.998 7.998 7.600 0.398 RESID 7 (K): N 117.908 117.908 118.894 -0.986 RESID 7 (K): HA 4.096 4.096 4.105 -0.009 RESID 7 (K): C 179.332 179.332 178.678 0.654 RESID 7 (K): CA 58.767 58.767 59.178 -0.411 RESID 7 (K): CB 32.297 32.297 32.408 -0.111 RESID 7 (K): H 7.917 7.917 7.897 0.020 RESID 8 (L): N 120.724 120.724 121.489 -0.765 RESID 8 (L): HA 4.049 4.049 4.062 -0.013 RESID 8 (L): C 178.490 178.490 178.312 0.178 RESID 8 (L): CA 57.689 57.689 57.614 0.075 RESID 8 (L): CB 41.605 41.605 41.902 -0.297 RESID 8 (L): H 7.686 7.686 7.363 0.323 RESID 9 (L): N 118.886 118.886 117.274 1.612 RESID 9 (L): HA 3.938 3.938 3.938 0.000 RESID 9 (L): C 178.981 178.981 178.886 0.095 RESID 9 (L): CA 57.958 57.958 57.196 0.762 RESID 9 (L): CB 40.842 40.842 41.399 -0.557 RESID 9 (L): H 8.158 8.158 8.024 0.134 RESID 10 (E): N 119.000 119.000 120.270 -1.270 RESID 10 (E): HA 4.052 4.052 4.266 -0.214 RESID 10 (E): C 179.601 179.601 178.642 0.959 RESID 10 (E): CA 59.278 59.278 59.005 0.272 RESID 10 (E): CB 29.286 29.286 29.487 -0.201 RESID 10 (E): H 8.069 8.069 7.873 0.196 RESID 11 (K): N 119.446 119.446 119.173 0.273 RESID 11 (K): HA 4.083 4.083 4.067 0.016 RESID 11 (K): C 178.971 178.971 178.639 0.332 RESID 11 (K): CA 58.772 58.772 59.119 -0.347 RESID 11 (K): CB 31.996 31.996 32.248 -0.253 RESID 11 (K): H 7.676 7.676 7.593 0.083 RESID 12 (L): N 120.017 120.017 118.561 1.456 RESID 12 (L): HA 3.884 3.884 3.921 -0.037 RESID 12 (L): C 177.977 177.977 179.210 -1.233 RESID 12 (L): CA 57.725 57.725 57.851 -0.126 RESID 12 (L): CB 41.577 41.577 40.687 0.890 RESID 12 (L): H 8.378 8.378 7.514 0.864 RESID 13 (E): N 117.914 117.914 118.568 -0.654 RESID 13 (E): HA 3.696 3.696 3.945 -0.249 RESID 13 (E): C 177.934 177.934 178.883 -0.949 RESID 13 (E): CA 60.116 60.116 59.681 0.435 RESID 13 (E): CB 29.398 29.398 28.866 0.532 RESID 13 (E): H 8.458 8.458 7.815 0.643 RESID 14 (K): N 117.629 117.629 120.192 -2.563 RESID 14 (K): HA 4.135 4.135 4.054 0.081 RESID 14 (K): C 179.227 179.227 179.054 0.173 RESID 14 (K): CA 58.866 58.866 59.338 -0.472 RESID 14 (K): CB 32.127 32.127 32.437 -0.310 RESID 14 (K): H 7.365 7.365 7.315 0.050 RESID 15 (I): N 119.583 119.583 120.377 -0.794 RESID 15 (I): HA 3.777 3.777 3.684 0.093 RESID 15 (I): C 178.009 178.009 178.043 -0.034 RESID 15 (I): CA 64.889 64.889 65.209 -0.320 RESID 15 (I): CB 38.200 38.200 37.962 0.239 RESID 15 (I): H 7.726 7.726 8.011 -0.285 RESID 16 (L): N 118.601 118.601 118.671 -0.070 RESID 16 (L): HA 3.853 3.853 3.884 -0.031 RESID 16 (L): C 179.729 179.729 179.155 0.574 RESID 16 (L): CA 57.842 57.842 57.716 0.126 RESID 16 (L): CB 40.637 40.637 40.797 -0.160 RESID 16 (L): H 8.372 8.372 7.792 0.581 RESID 17 (D): N 120.008 120.008 119.443 0.565 RESID 17 (D): HA 4.336 4.336 4.453 -0.117 RESID 17 (D): C 178.148 178.148 178.285 -0.137 RESID 17 (D): CA 57.289 57.289 57.349 -0.060 RESID 17 (D): CB 40.268 40.268 41.446 -1.178 RESID 17 (D): H 8.192 8.192 8.009 0.183 RESID 18 (E): N 119.362 119.362 119.754 -0.392 RESID 18 (E): HA 4.151 4.151 4.416 -0.265 RESID 18 (E): C 179.653 179.653 179.177 0.476 RESID 18 (E): CA 59.255 59.255 58.369 0.886 RESID 18 (E): CB 29.200 29.200 30.127 -0.927 RESID 18 (E): H 7.860 7.860 7.776 0.084 RESID 19 (V): N 118.483 118.483 119.592 -1.109 RESID 19 (V): HA 3.826 3.826 3.890 -0.064 RESID 19 (V): C 177.496 177.496 176.574 0.922 RESID 19 (V): CA 64.897 64.897 65.834 -0.937 RESID 19 (V): CB 31.809 31.809 32.049 -0.240 RESID 19 (V): H 8.416 8.416 8.263 0.153 RESID 20 (T): N 112.904 112.904 111.293 1.611 RESID 20 (T): HA 3.856 3.856 4.073 -0.217 RESID 20 (T): C 175.894 175.894 176.053 -0.159 RESID 20 (T): CA 65.696 65.696 65.790 -0.094 RESID 20 (T): CB 68.587 68.587 68.339 0.248 RESID 20 (T): H 7.985 7.985 7.892 0.093 RESID 21 (D): N 120.510 120.510 121.332 -0.822 RESID 21 (D): HA 4.443 4.443 4.440 0.003 RESID 21 (D): C 177.358 177.358 177.837 -0.479 RESID 21 (D): CA 56.368 56.368 57.596 -1.228 RESID 21 (D): CB 40.873 40.873 40.464 0.409 RESID 21 (D): H 7.935 7.935 8.060 -0.125 RESID 22 (G): N 106.730 106.730 105.310 1.420 RESID 22 (G): C 174.004 174.004 174.335 -0.331 RESID 22 (G): CA 44.827 44.827 45.270 -0.443 RESID 22 (G): H 7.939 7.939 7.676 0.263 RESID 23 (A): N 124.286 124.286 124.640 -0.354 RESID 23 (A): HA 4.508 4.508 4.724 -0.216 RESID 23 (A): C 174.921 174.921 175.208 -0.287 RESID 23 (A): CA 50.351 50.351 48.801 1.550 RESID 23 (A): CB 17.504 17.504 19.262 -1.758 RESID 23 (A): H 7.531 7.531 7.494 0.037 RESID 24 (P): HA 4.563 4.563 4.436 0.127 RESID 24 (P): C 177.571 177.571 176.830 0.741 RESID 24 (P): CA 62.490 62.490 63.299 -0.809 RESID 24 (P): CB 32.098 32.098 30.785 1.313 RESID 25 (D): N 122.828 122.828 124.544 -1.716 RESID 25 (D): HA 4.255 4.255 4.054 0.201 RESID 25 (D): C 178.298 178.298 177.394 0.904 RESID 25 (D): CA 58.063 58.063 58.531 -0.468 RESID 25 (D): CB 40.517 40.517 39.379 1.138 RESID 25 (D): H 8.779 8.779 8.431 0.348 RESID 26 (E): N 117.055 117.055 120.866 -3.811 RESID 26 (E): HA 4.135 4.135 4.206 -0.071 RESID 26 (E): C 177.454 177.454 178.363 -0.909 RESID 26 (E): CA 59.224 59.224 58.418 0.806 RESID 26 (E): CB 28.554 28.554 29.576 -1.022 RESID 26 (E): H 9.324 9.324 8.250 1.074 RESID 27 (A): N 120.789 120.789 122.012 -1.223 RESID 27 (A): HA 4.411 4.411 4.157 0.254 RESID 27 (A): C 178.065 178.065 178.909 -0.844 RESID 27 (A): CA 52.879 52.879 54.491 -1.612 RESID 27 (A): CB 19.896 19.896 18.783 1.113 RESID 27 (A): H 7.474 7.474 7.810 -0.336 RESID 28 (R): N 118.872 118.872 120.515 -1.643 RESID 28 (R): HA 3.675 3.675 4.032 -0.357 RESID 28 (R): C 177.550 177.550 178.082 -0.532 RESID 28 (R): CA 60.602 60.602 59.558 1.044 RESID 28 (R): CB 29.544 29.544 29.918 -0.374 RESID 28 (R): H 7.803 7.803 8.252 -0.449 RESID 29 (E): N 117.512 117.512 117.362 0.150 RESID 29 (E): HA 4.042 4.042 4.241 -0.199 RESID 29 (E): C 179.122 179.122 178.797 0.325 RESID 29 (E): CA 59.607 59.607 58.700 0.907 RESID 29 (E): CB 29.241 29.241 28.862 0.379 RESID 29 (E): H 8.490 8.490 8.078 0.412 RESID 30 (R): N 119.240 119.240 120.766 -1.526 RESID 30 (R): HA 4.134 4.134 4.079 0.055 RESID 30 (R): C 179.248 179.248 178.543 0.705 RESID 30 (R): CA 58.829 58.829 59.156 -0.327 RESID 30 (R): CB 29.865 29.865 30.169 -0.304 RESID 30 (R): H 7.789 7.789 7.433 0.356 RESID 31 (I): N 120.920 120.920 119.708 1.212 RESID 31 (I): HA 3.738 3.738 3.779 -0.041 RESID 31 (I): C 177.089 177.089 178.031 -0.942 RESID 31 (I): CA 63.818 63.818 65.150 -1.332 RESID 31 (I): CB 37.085 37.085 37.904 -0.819 RESID 31 (I): H 8.256 8.256 7.840 0.416 RESID 32 (E): N 120.281 120.281 119.379 0.902 RESID 32 (E): HA 3.936 3.936 3.916 0.020 RESID 32 (E): C 179.429 179.429 179.023 0.406 RESID 32 (E): CA 59.559 59.559 59.604 -0.045 RESID 32 (E): CB 29.403 29.403 29.205 0.198 RESID 32 (E): H 8.697 8.697 8.362 0.335 RESID 33 (K): N 119.737 119.737 119.762 -0.025 RESID 33 (K): HA 4.058 4.058 4.133 -0.075 RESID 33 (K): C 178.159 178.159 178.959 -0.800 RESID 33 (K): CA 59.411 59.411 59.077 0.334 RESID 33 (K): CB 32.050 32.050 32.655 -0.605 RESID 33 (K): H 7.764 7.764 7.507 0.257 RESID 34 (L): N 120.133 120.133 120.464 -0.331 RESID 34 (L): HA 4.232 4.232 4.062 0.170 RESID 34 (L): C 178.629 178.629 178.197 0.432 RESID 34 (L): CA 57.507 57.507 57.696 -0.189 RESID 34 (L): CB 41.797 41.797 41.931 -0.134 RESID 34 (L): H 7.790 7.790 7.696 0.094 RESID 35 (A): N 119.492 119.492 121.289 -1.797 RESID 35 (A): HA 3.768 3.768 3.892 -0.124 RESID 35 (A): C 179.297 179.297 179.289 0.008 RESID 35 (A): CA 55.023 55.023 55.560 -0.537 RESID 35 (A): CB 18.191 18.191 17.963 0.228 RESID 35 (A): H 8.634 8.634 8.464 0.170 RESID 36 (K): N 118.470 118.470 118.740 -0.270 RESID 36 (K): HA 3.931 3.931 3.967 -0.036 RESID 36 (K): C 178.223 178.223 178.724 -0.501 RESID 36 (K): CA 59.195 59.195 59.597 -0.402 RESID 36 (K): CB 32.055 32.055 32.205 -0.150 RESID 36 (K): H 7.704 7.704 7.910 -0.206 RESID 37 (D): N 120.075 120.075 119.415 0.660 RESID 37 (D): HA 4.403 4.403 4.533 -0.130 RESID 37 (D): C 179.334 179.334 178.896 0.438 RESID 37 (D): CA 57.181 57.181 57.846 -0.665 RESID 37 (D): CB 39.977 39.977 40.567 -0.590 RESID 37 (D): H 8.203 8.203 7.669 0.534 RESID 38 (V): N 118.202 118.202 119.297 -1.095 RESID 38 (V): HA 3.623 3.623 3.605 0.018 RESID 38 (V): C 177.017 177.017 177.744 -0.727 RESID 38 (V): CA 65.668 65.668 66.125 -0.457 RESID 38 (V): CB 31.237 31.237 30.947 0.290 RESID 38 (V): H 8.215 8.215 7.842 0.373 RESID 39 (K): N 119.236 119.236 119.816 -0.580 RESID 39 (K): HA 3.810 3.810 4.031 -0.221 RESID 39 (K): C 178.575 178.575 179.230 -0.655 RESID 39 (K): CA 59.713 59.713 58.832 0.881 RESID 39 (K): CB 32.091 32.091 31.528 0.563 RESID 39 (K): H 7.780 7.780 7.800 -0.020 RESID 40 (D): N 118.227 118.227 119.821 -1.594 RESID 40 (D): HA 4.452 4.452 4.409 0.043 RESID 40 (D): C 178.137 178.137 178.627 -0.490 RESID 40 (D): CA 56.423 56.423 57.692 -1.269 RESID 40 (D): CB 40.410 40.410 40.483 -0.073 RESID 40 (D): H 8.273 8.273 7.913 0.360 RESID 41 (E): N 119.896 119.896 119.435 0.461 RESID 41 (E): HA 4.231 4.231 4.440 -0.209 RESID 41 (E): C 177.849 177.849 179.164 -1.315 RESID 41 (E): CA 57.385 57.385 57.541 -0.156 RESID 41 (E): CB 29.731 29.731 29.444 0.287 RESID 41 (E): H 7.875 7.875 7.709 0.166 RESID 42 (L): N 119.906 119.906 119.654 0.252 RESID 42 (L): HA 4.124 4.124 4.063 0.061 RESID 42 (L): C 178.276 178.276 178.702 -0.426 RESID 42 (L): CA 56.713 56.713 57.127 -0.414 RESID 42 (L): CB 42.148 42.148 41.864 0.284 RESID 42 (L): H 7.952 7.952 8.126 -0.174 RESID 43 (E): N 117.735 117.735 117.832 -0.097 RESID 43 (E): HA 4.135 4.135 4.198 -0.063 RESID 43 (E): C 177.582 177.582 176.879 0.703 RESID 43 (E): CA 58.804 58.804 57.976 0.828 RESID 43 (E): CB 29.571 29.571 31.045 -1.474 RESID 43 (E): H 8.020 8.020 7.548 0.472 RESID 44 (E): N 116.308 116.308 116.593 -0.285 RESID 44 (E): HA 4.416 4.416 4.454 -0.038 RESID 44 (E): C 177.133 177.133 175.659 1.474 RESID 44 (E): CA 56.448 56.448 56.030 0.418 RESID 44 (E): CB 31.114 31.114 32.811 -1.697 RESID 44 (E): H 8.128 8.128 8.147 -0.019 RESID 45 (G): N 109.450 109.450 115.082 -5.632 RESID 45 (G): C 173.685 173.685 172.808 0.877 RESID 45 (G): CA 45.374 45.374 45.231 0.143 RESID 45 (G): H 8.156 8.156 8.408 -0.252 RESID 46 (D): N 120.995 120.995 122.722 -1.727 RESID 46 (D): HA 4.688 4.688 4.824 -0.136 RESID 46 (D): C 176.375 176.375 175.586 0.789 RESID 46 (D): CA 53.625 53.625 54.008 -0.383 RESID 46 (D): CB 41.207 41.207 42.131 -0.924 RESID 46 (D): H 8.467 8.467 8.420 0.047 RESID 47 (A): N 124.626 124.626 129.362 -4.736 RESID 47 (A): HA 4.123 4.123 4.062 0.061 RESID 47 (A): C 178.084 178.084 178.562 -0.478 RESID 47 (A): CA 53.941 53.941 55.008 -1.067 RESID 47 (A): CB 18.984 18.984 19.120 -0.136 RESID 47 (A): H 8.483 8.483 8.687 -0.204 RESID 48 (K): N 118.214 118.214 118.974 -0.760 RESID 48 (K): HA 3.801 3.801 3.925 -0.123 RESID 48 (K): C 177.582 177.582 178.565 -0.983 RESID 48 (K): CA 60.112 60.112 59.575 0.537 RESID 48 (K): CB 32.160 32.160 32.203 -0.043 RESID 48 (K): H 8.349 8.349 8.110 0.239 RESID 49 (N): N 116.387 116.387 117.909 -1.522 RESID 49 (N): HA 4.508 4.508 4.452 0.056 RESID 49 (N): C 177.753 177.753 177.709 0.044 RESID 49 (N): CA 55.981 55.981 56.089 -0.108 RESID 49 (N): CB 38.365 38.365 38.119 0.246 RESID 49 (N): H 8.184 8.184 8.344 -0.160 RESID 50 (M): N 118.627 118.627 117.706 0.921 RESID 50 (M): HA 4.335 4.335 4.282 0.053 RESID 50 (M): C 178.683 178.683 178.979 -0.296 RESID 50 (M): CA 57.203 57.203 58.000 -0.797 RESID 50 (M): CB 32.289 32.289 31.969 0.320 RESID 50 (M): H 8.189 8.189 7.450 0.739 RESID 51 (I): N 120.778 120.778 120.540 0.238 RESID 51 (I): HA 3.693 3.693 3.741 -0.048 RESID 51 (I): C 177.667 177.667 178.117 -0.450 RESID 51 (I): CA 65.364 65.364 65.389 -0.025 RESID 51 (I): CB 37.284 37.284 37.434 -0.150 RESID 51 (I): H 8.475 8.475 8.191 0.284 RESID 52 (E): N 120.715 120.715 120.016 0.699 RESID 52 (E): HA 3.839 3.839 4.055 -0.216 RESID 52 (E): C 178.201 178.201 179.305 -1.104 RESID 52 (E): CA 60.127 60.127 59.542 0.585 RESID 52 (E): CB 29.246 29.246 29.368 -0.122 RESID 52 (E): H 8.372 8.372 8.034 0.338 RESID 53 (K): N 118.426 118.426 119.222 -0.796 RESID 53 (K): HA 4.130 4.130 4.175 -0.045 RESID 53 (K): C 179.163 179.163 178.309 0.854 RESID 53 (K): CA 59.087 59.087 57.870 1.218 RESID 53 (K): CB 32.150 32.150 32.075 0.075 RESID 53 (K): H 7.766 7.766 8.205 -0.439 RESID 54 (F): N 120.522 120.522 120.874 -0.352 RESID 54 (F): HA 4.102 4.102 4.162 -0.060 RESID 54 (F): C 176.920 176.920 176.943 -0.023 RESID 54 (F): CA 61.537 61.537 61.544 -0.007 RESID 54 (F): CB 39.412 39.412 39.130 0.282 RESID 54 (F): H 7.990 7.990 8.149 -0.159 RESID 55 (R): N 120.870 120.870 119.650 1.220 RESID 55 (R): HA 3.826 3.826 3.832 -0.006 RESID 55 (R): C 178.383 178.383 177.914 0.469 RESID 55 (R): CA 59.960 59.960 60.057 -0.097 RESID 55 (R): CB 32.115 32.115 29.880 2.235 RESID 55 (R): H 8.774 8.774 7.893 0.881 RESID 56 (D): N 119.776 119.776 119.084 0.692 RESID 56 (D): HA 4.327 4.327 4.377 -0.050 RESID 56 (D): C 179.398 179.398 178.567 0.831 RESID 56 (D): CA 57.556 57.556 57.508 0.048 RESID 56 (D): CB 39.817 39.817 40.667 -0.850 RESID 56 (D): H 8.491 8.491 7.738 0.753 RESID 57 (E): N 120.418 120.418 119.005 1.413 RESID 57 (E): HA 4.053 4.053 3.970 0.083 RESID 57 (E): C 179.708 179.708 179.149 0.559 RESID 57 (E): CA 58.894 58.894 58.833 0.061 RESID 57 (E): CB 29.376 29.376 29.193 0.183 RESID 57 (E): H 7.894 7.894 8.073 -0.179 RESID 58 (M): N 119.674 119.674 118.563 1.111 RESID 58 (M): HA 4.090 4.090 3.944 0.146 RESID 58 (M): C 178.137 178.137 178.239 -0.102 RESID 58 (M): CA 58.568 58.568 59.467 -0.899 RESID 58 (M): CB 31.846 31.846 32.319 -0.472 RESID 58 (M): H 8.352 8.352 7.824 0.528 RESID 59 (E): N 119.770 119.770 119.151 0.619 RESID 59 (E): HA 3.950 3.950 4.005 -0.055 RESID 59 (E): C 178.939 178.939 178.996 -0.057 RESID 59 (E): CA 59.744 59.744 59.425 0.319 RESID 59 (E): CB 29.177 29.177 29.393 -0.216 RESID 59 (E): H 8.717 8.717 8.076 0.641 RESID 60 (Q): N 117.895 117.895 119.596 -1.701 RESID 60 (Q): HA 3.971 3.971 4.067 -0.096 RESID 60 (Q): C 178.052 178.052 178.573 -0.521 RESID 60 (Q): CA 58.254 58.254 59.129 -0.875 RESID 60 (Q): CB 28.118 28.118 28.793 -0.675 RESID 60 (Q): H 7.613 7.613 7.573 0.040 RESID 61 (M): N 118.464 118.464 116.590 1.874 RESID 61 (M): HA 4.080 4.080 4.267 -0.187 RESID 61 (M): C 178.545 178.545 178.566 -0.021 RESID 61 (M): CA 58.972 58.972 58.418 0.554 RESID 61 (M): CB 32.309 32.309 32.589 -0.280 RESID 61 (M): H 7.943 7.943 7.537 0.406 RESID 62 (Y): N 119.118 119.118 122.112 -2.994 RESID 62 (Y): HA 4.160 4.160 4.401 -0.241 RESID 62 (Y): C 176.118 176.118 176.391 -0.273 RESID 62 (Y): CA 60.251 60.251 60.814 -0.563 RESID 62 (Y): CB 38.389 38.389 38.713 -0.324 RESID 62 (Y): H 8.313 8.313 8.278 0.035 RESID 63 (K): N 117.899 117.899 118.225 -0.326 RESID 63 (K): HA 3.796 3.796 3.894 -0.098 RESID 63 (K): C 178.470 178.470 177.850 0.620 RESID 63 (K): CA 58.802 58.802 58.097 0.704 RESID 63 (K): CB 32.018 32.018 32.389 -0.370 RESID 63 (K): H 7.806 7.806 7.621 0.185 RESID 64 (D): N 116.931 116.931 118.288 -1.357 RESID 64 (D): HA 4.485 4.485 4.456 0.029 RESID 64 (D): C 176.460 176.460 175.644 0.816 RESID 64 (D): CA 55.640 55.640 55.619 0.021 RESID 64 (D): CB 41.196 41.196 41.743 -0.547 RESID 64 (D): H 7.771 7.771 7.861 -0.090 RESID 65 (A): N 121.417 121.417 120.858 0.559 RESID 65 (A): HA 4.592 4.592 4.629 -0.037 RESID 65 (A): C 180.460 180.460 174.537 5.923 RESID 65 (A): CA 50.223 50.223 49.942 0.281 RESID 65 (A): CB 18.275 18.275 19.933 -1.658 RESID 65 (A): H 7.536 7.536 7.402 0.134 RESID 66 (P): HA 3.972 3.972 4.178 -0.206 RESID 66 (P): CA 64.059 64.059 62.151 1.908 RESID 66 (P): CB 31.377 31.377 30.695 0.682 RESID 67 (N): HA 4.450 4.450 4.575 -0.125 RESID 67 (N): CA 56.342 56.342 55.116 1.226 RESID 67 (N): CB 40.583 40.583 38.698 1.885 RESID 68 (A): HA 4.287 4.287 4.406 -0.119 RESID 68 (A): C 180.039 180.039 178.504 1.535 RESID 68 (A): CA 54.958 54.958 52.252 2.706 RESID 68 (A): CB 18.837 18.837 18.663 0.174 RESID 69 (V): N 119.699 119.699 122.037 -2.338 RESID 69 (V): HA 3.809 3.809 3.881 -0.072 RESID 69 (V): C 178.578 178.578 176.696 1.882 RESID 69 (V): CA 65.910 65.910 65.200 0.710 RESID 69 (V): CB 31.321 31.321 31.675 -0.354 RESID 69 (V): H 7.968 7.968 8.493 -0.525 RESID 70 (M): N 119.158 119.158 118.220 0.938 RESID 70 (M): HA 4.411 4.411 4.104 0.307 RESID 70 (M): C 177.858 177.858 177.463 0.395 RESID 70 (M): CA 56.540 56.540 58.428 -1.889 RESID 70 (M): CB 31.927 31.927 32.198 -0.271 RESID 70 (M): H 8.195 8.195 8.329 -0.134 RESID 71 (E): N 119.109 119.109 120.285 -1.176 RESID 71 (E): HA 3.522 3.522 3.560 -0.038 RESID 71 (E): C 178.949 178.949 178.621 0.328 RESID 71 (E): CA 59.801 59.801 59.920 -0.119 RESID 71 (E): CB 29.687 29.687 28.936 0.751 RESID 71 (E): H 8.122 8.122 7.780 0.342 RESID 72 (Q): N 118.471 118.471 117.771 0.700 RESID 72 (Q): HA 4.122 4.122 4.097 0.025 RESID 72 (Q): C 178.597 178.597 178.939 -0.342 RESID 72 (Q): CA 58.515 58.515 58.236 0.279 RESID 72 (Q): CB 28.111 28.111 28.129 -0.018 RESID 72 (Q): H 7.662 7.662 7.879 -0.217 RESID 73 (L): N 120.880 120.880 120.514 0.366 RESID 73 (L): HA 4.044 4.044 4.030 0.014 RESID 73 (L): C 178.992 178.992 179.200 -0.208 RESID 73 (L): CA 58.047 58.047 57.520 0.527 RESID 73 (L): CB 41.377 41.377 41.547 -0.170 RESID 73 (L): H 8.170 8.170 7.912 0.258 RESID 74 (L): N 119.628 119.628 120.004 -0.376 RESID 74 (L): HA 3.952 3.952 3.934 0.018 RESID 74 (L): C 179.088 179.088 179.041 0.047 RESID 74 (L): CA 57.774 57.774 57.405 0.369 RESID 74 (L): CB 41.067 41.067 40.390 0.677 RESID 74 (L): H 8.396 8.396 7.780 0.616 RESID 75 (E): N 119.588 119.588 119.726 -0.138 RESID 75 (E): HA 4.045 4.045 3.854 0.191 RESID 75 (E): C 179.772 179.772 178.585 1.187 RESID 75 (E): CA 59.261 59.261 59.923 -0.662 RESID 75 (E): CB 28.867 28.867 29.462 -0.595 RESID 75 (E): H 7.622 7.622 8.077 -0.455 RESID 76 (E): N 118.750 118.750 119.152 -0.402 RESID 76 (E): HA 4.089 4.089 4.119 -0.030 RESID 76 (E): C 180.103 180.103 179.233 0.870 RESID 76 (E): CA 59.109 59.109 58.899 0.210 RESID 76 (E): CB 29.365 29.365 29.272 0.093 RESID 76 (E): H 8.127 8.127 7.967 0.160 RESID 77 (I): N 121.044 121.044 120.010 1.034 RESID 77 (I): HA 3.824 3.824 3.729 0.095 RESID 77 (I): C 177.219 177.219 177.514 -0.295 RESID 77 (I): CA 64.546 64.546 65.209 -0.663 RESID 77 (I): CB 37.147 37.147 37.883 -0.736 RESID 77 (I): H 8.715 8.715 7.426 1.289 RESID 78 (E): N 121.847 121.847 120.585 1.262 RESID 78 (E): HA 4.042 4.042 3.940 0.102 RESID 78 (E): C 179.644 179.644 178.972 0.672 RESID 78 (E): CA 59.486 59.486 60.051 -0.565 RESID 78 (E): CB 28.986 28.986 29.599 -0.612 RESID 78 (E): H 8.161 8.161 7.903 0.258 RESID 79 (K): N 118.842 118.842 117.584 1.258 RESID 79 (K): HA 3.962 3.962 4.110 -0.148 RESID 79 (K): C 179.729 179.729 178.887 0.842 RESID 79 (K): CA 59.741 59.741 58.830 0.911 RESID 79 (K): CB 32.430 32.430 32.023 0.407 RESID 79 (K): H 7.756 7.756 7.995 -0.239 RESID 80 (L): N 120.440 120.440 121.935 -1.495 RESID 80 (L): HA 4.053 4.053 4.034 0.019 RESID 80 (L): C 178.939 178.939 178.895 0.044 RESID 80 (L): CA 57.955 57.955 57.677 0.278 RESID 80 (L): CB 41.676 41.676 42.150 -0.474 RESID 80 (L): H 7.805 7.805 7.365 0.440 RESID 81 (L): N 119.519 119.519 118.206 1.313 RESID 81 (L): HA 3.955 3.955 3.913 0.042 RESID 81 (L): C 179.366 179.366 178.416 0.950 RESID 81 (L): CA 57.776 57.776 57.488 0.288 RESID 81 (L): CB 41.617 41.617 41.318 0.299 RESID 81 (L): H 8.423 8.423 8.167 0.256 RESID 82 (K): N 119.070 119.070 117.073 1.997 RESID 82 (K): HA 4.131 4.131 4.041 0.090 RESID 82 (K): C 179.237 179.237 178.385 0.852 RESID 82 (K): CA 58.872 58.872 58.342 0.530 RESID 82 (K): CB 32.212 32.212 32.339 -0.126 RESID 82 (K): H 7.804 7.804 7.916 -0.112 RESID 83 (K): N 119.647 119.647 116.959 2.688 RESID 83 (K): HA 4.241 4.241 4.225 0.016 RESID 83 (K): C 178.234 178.234 177.216 1.018 RESID 83 (K): CA 57.328 57.328 56.906 0.422 RESID 83 (K): CB 32.189 32.189 32.869 -0.680 RESID 83 (K): H 7.737 7.737 7.544 0.193 RESID 84 (A): N 122.121 122.121 122.843 -0.722 RESID 84 (A): HA 4.070 4.070 4.230 -0.160 RESID 84 (A): C 179.003 179.003 177.244 1.759 RESID 84 (A): CA 53.922 53.922 52.870 1.052 RESID 84 (A): CB 18.175 18.175 17.514 0.661 RESID 84 (A): H 8.259 8.259 7.566 0.693 RESID 85 (G): N 105.518 105.518 110.439 -4.921 RESID 85 (G): C 174.759 174.759 172.361 2.398 RESID 85 (G): CA 45.737 45.737 44.780 0.957 RESID 85 (G): H 8.191 8.191 7.787 0.404 RESID 86 (S): N 114.680 114.680 115.029 -0.349 RESID 86 (S): HA 4.512 4.512 4.688 -0.176 RESID 86 (S): C 174.452 174.452 173.805 0.647 RESID 86 (S): CA 58.641 58.641 57.540 1.101 RESID 86 (S): CB 63.751 63.751 64.630 -0.879 RESID 86 (S): H 7.884 7.884 8.314 -0.430 RESID 87 (L): N 122.300 122.300 123.175 -0.875 RESID 87 (L): HA 4.332 4.332 4.210 0.122 RESID 87 (L): C 176.845 176.845 175.298 1.547 RESID 87 (L): CA 54.992 54.992 55.628 -0.636 RESID 87 (L): CB 41.924 41.924 42.036 -0.112 RESID 87 (L): H 7.806 7.806 8.510 -0.704 RESID 88 (V): N 120.869 120.869 121.157 -0.288 RESID 88 (V): HA 4.387 4.387 4.270 0.117 RESID 88 (V): C 174.367 174.367 174.591 -0.224 RESID 88 (V): CA 59.756 59.756 60.811 -1.055 RESID 88 (V): CB 32.378 32.378 32.403 -0.025 RESID 88 (V): H 7.849 7.849 7.976 -0.127 RESID 89 (P): HA 4.412 4.412 4.754 -0.342 RESID 89 (P): C 176.898 176.898 176.032 0.866 RESID 89 (P): CA 62.929 62.929 62.031 0.898 RESID 89 (P): CB 31.926 31.926 32.671 -0.745 RESID 90 (R): N 121.893 121.893 116.039 5.854 RESID 90 (R): HA 4.291 4.291 3.909 0.382 RESID 90 (R): C 177.081 177.081 176.699 0.382 RESID 90 (R): CA 56.325 56.325 56.390 -0.065 RESID 90 (R): CB 30.554 30.554 28.524 2.030 RESID 90 (R): H 8.528 8.528 8.510 0.018 RESID 91 (G): N 109.932 109.932 107.769 2.163 RESID 91 (G): C 174.324 174.324 173.864 0.460 RESID 91 (G): CA 45.293 45.293 44.610 0.683 RESID 91 (G): H 8.551 8.551 8.378 0.173 RESID 92 (S): N 115.612 115.612 115.779 -0.167 RESID 92 (S): HA 4.407 4.407 4.168 0.239 RESID 92 (S): C 174.463 174.463 173.518 0.945 RESID 92 (S): CA 58.310 58.310 58.694 -0.384 RESID 92 (S): CB 63.616 63.616 63.559 0.057 RESID 92 (S): H 8.183 8.183 7.737 0.446 RESID 93 (Y): N 122.140 122.140 120.629 1.511 RESID 93 (Y): HA 4.506 4.506 4.517 -0.011 RESID 93 (Y): C 175.659 175.659 175.438 0.221 RESID 93 (Y): CA 58.105 58.105 57.475 0.630 RESID 93 (Y): CB 38.291 38.291 38.024 0.267 RESID 93 (Y): H 8.206 8.206 8.664 -0.458 RESID 94 (L): N 123.025 123.025 128.631 -5.606 RESID 94 (L): HA 4.199 4.199 4.352 -0.153 RESID 94 (L): C 177.037 177.037 177.222 -0.185 RESID 94 (L): CA 54.945 54.945 54.645 0.300 RESID 94 (L): CB 42.166 42.166 41.775 0.391 RESID 94 (L): H 8.007 8.007 8.750 -0.743 RESID 95 (E): N 120.848 120.848 124.129 -3.281 RESID 95 (E): HA 4.116 4.116 4.145 -0.029 RESID 95 (E): C 176.268 176.268 177.255 -0.987 RESID 95 (E): CA 56.713 56.713 58.627 -1.914 RESID 95 (E): CB 30.046 30.046 29.661 0.385 RESID 95 (E): H 8.141 8.141 8.146 -0.005 RESID 96 (H): N 119.288 119.288 116.594 2.694 RESID 96 (H): HA 4.570 4.570 4.457 0.113 RESID 96 (H): C 174.100 174.100 175.196 -1.096 RESID 96 (H): CA 55.839 55.839 56.034 -0.195 RESID 96 (H): CB 30.404 30.404 27.688 2.716 RESID 96 (H): H 8.144 8.144 8.145 -0.001 RESID 97 (H): N 125.622 125.622 118.323 7.299 RESID 97 (H): C 179.480 179.480 175.331 4.149 RESID 97 (H): CA 57.447 57.447 56.715 0.731 RESID 97 (H): CB 30.754 30.754 31.085 -0.331 RESID 97 (H): H 8.017 8.017 7.982 0.035 N HA C CA CB H RESID 3 (E): 2.519 0.075 -0.561 0.629 -0.298 -0.029 RESID 4 (E): 0.125 0.051 -0.175 -0.221 0.049 0.134 RESID 5 (R): 0.433 -0.175 -1.075 0.677 -0.326 0.095 RESID 6 (K): -0.635 -0.124 -0.154 0.658 0.159 0.398 RESID 7 (K): -0.986 -0.009 0.654 -0.411 -0.111 0.020 RESID 8 (L): -0.765 -0.013 0.178 0.075 -0.297 0.323 RESID 9 (L): 1.612 0.000 0.095 0.762 -0.557 0.134 RESID 10 (E): -1.270 -0.214 0.959 0.272 -0.201 0.196 RESID 11 (K): 0.273 0.016 0.332 -0.347 -0.253 0.083 RESID 12 (L): 1.456 -0.037 -1.233 -0.126 0.890 0.864 RESID 13 (E): -0.654 -0.249 -0.949 0.435 0.532 0.643 RESID 14 (K): -2.563 0.081 0.173 -0.472 -0.310 0.050 RESID 15 (I): -0.794 0.093 -0.034 -0.320 0.239 -0.285 RESID 16 (L): -0.070 -0.031 0.574 0.126 -0.160 0.581 RESID 17 (D): 0.565 -0.117 -0.137 -0.060 -1.178 0.183 RESID 18 (E): -0.392 -0.265 0.476 0.886 -0.927 0.084 RESID 19 (V): -1.109 -0.064 0.922 -0.937 -0.240 0.153 RESID 20 (T): 1.611 -0.217 -0.159 -0.094 0.248 0.093 RESID 21 (D): -0.822 0.003 -0.479 -1.228 0.409 -0.125 RESID 22 (G): 1.420 ----- -0.331 -0.443 ----- 0.263 RESID 23 (A): -0.354 -0.216 -0.287 1.550 -1.758 0.037 RESID 24 (P): ----- 0.127 0.741 -0.809 1.313 ----- RESID 25 (D): -1.716 0.201 0.904 -0.468 1.138 0.348 RESID 26 (E): -3.811 -0.071 -0.909 0.806 -1.022 1.074 RESID 27 (A): -1.223 0.254 -0.844 -1.612 1.113 -0.336 RESID 28 (R): -1.643 -0.357 -0.532 1.044 -0.374 -0.449 RESID 29 (E): 0.150 -0.199 0.325 0.907 0.379 0.412 RESID 30 (R): -1.526 0.055 0.705 -0.327 -0.304 0.356 RESID 31 (I): 1.212 -0.041 -0.942 -1.332 -0.819 0.416 RESID 32 (E): 0.902 0.020 0.406 -0.045 0.198 0.335 RESID 33 (K): -0.025 -0.075 -0.800 0.334 -0.605 0.257 RESID 34 (L): -0.331 0.170 0.432 -0.189 -0.134 0.094 RESID 35 (A): -1.797 -0.124 0.008 -0.537 0.228 0.170 RESID 36 (K): -0.270 -0.036 -0.501 -0.402 -0.150 -0.206 RESID 37 (D): 0.660 -0.130 0.438 -0.665 -0.590 0.534 RESID 38 (V): -1.095 0.018 -0.727 -0.457 0.290 0.373 RESID 39 (K): -0.580 -0.221 -0.655 0.881 0.563 -0.020 RESID 40 (D): -1.594 0.043 -0.490 -1.269 -0.073 0.360 RESID 41 (E): 0.461 -0.209 -1.315 -0.156 0.287 0.166 RESID 42 (L): 0.252 0.061 -0.426 -0.414 0.284 -0.174 RESID 43 (E): -0.097 -0.063 0.703 0.828 -1.474 0.472 RESID 44 (E): -0.285 -0.038 1.474 0.418 -1.697 -0.019 RESID 45 (G): -5.632 ----- 0.877 0.143 ----- -0.252 RESID 46 (D): -1.727 -0.136 0.789 -0.383 -0.924 0.047 RESID 47 (A): -4.736 0.061 -0.478 -1.067 -0.136 -0.204 RESID 48 (K): -0.760 -0.123 -0.983 0.537 -0.043 0.239 RESID 49 (N): -1.522 0.056 0.044 -0.108 0.246 -0.160 RESID 50 (M): 0.921 0.053 -0.296 -0.797 0.320 0.739 RESID 51 (I): 0.238 -0.048 -0.450 -0.025 -0.150 0.284 RESID 52 (E): 0.699 -0.216 -1.104 0.585 -0.122 0.338 RESID 53 (K): -0.796 -0.045 0.854 1.218 0.075 -0.439 RESID 54 (F): -0.352 -0.060 -0.023 -0.007 0.282 -0.159 RESID 55 (R): 1.220 -0.006 0.469 -0.097 2.235 0.881 RESID 56 (D): 0.692 -0.050 0.831 0.048 -0.850 0.753 RESID 57 (E): 1.413 0.083 0.559 0.061 0.183 -0.179 RESID 58 (M): 1.111 0.146 -0.102 -0.899 -0.472 0.528 RESID 59 (E): 0.619 -0.055 -0.057 0.319 -0.216 0.641 RESID 60 (Q): -1.701 -0.096 -0.521 -0.875 -0.675 0.040 RESID 61 (M): 1.874 -0.187 -0.021 0.554 -0.280 0.406 RESID 62 (Y): -2.994 -0.241 -0.273 -0.563 -0.324 0.035 RESID 63 (K): -0.326 -0.098 0.620 0.704 -0.370 0.185 RESID 64 (D): -1.357 0.029 0.816 0.021 -0.547 -0.090 RESID 65 (A): 0.559 -0.037 5.923 0.281 -1.658 0.134 RESID 66 (P): ----- -0.206 ----- 1.908 0.682 ----- RESID 67 (N): ----- -0.125 ----- 1.226 1.885 ----- RESID 68 (A): ----- -0.119 1.535 2.706 0.174 ----- RESID 69 (V): -2.338 -0.072 1.882 0.710 -0.354 -0.525 RESID 70 (M): 0.938 0.307 0.395 -1.889 -0.271 -0.134 RESID 71 (E): -1.176 -0.038 0.328 -0.119 0.751 0.342 RESID 72 (Q): 0.700 0.025 -0.342 0.279 -0.018 -0.217 RESID 73 (L): 0.366 0.014 -0.208 0.527 -0.170 0.258 RESID 74 (L): -0.376 0.018 0.047 0.369 0.677 0.616 RESID 75 (E): -0.138 0.191 1.187 -0.662 -0.595 -0.455 RESID 76 (E): -0.402 -0.030 0.870 0.210 0.093 0.160 RESID 77 (I): 1.034 0.095 -0.295 -0.663 -0.736 1.289 RESID 78 (E): 1.262 0.102 0.672 -0.565 -0.612 0.258 RESID 79 (K): 1.258 -0.148 0.842 0.911 0.407 -0.239 RESID 80 (L): -1.495 0.019 0.044 0.278 -0.474 0.440 RESID 81 (L): 1.313 0.042 0.950 0.288 0.299 0.256 RESID 82 (K): 1.997 0.090 0.852 0.530 -0.126 -0.112 RESID 83 (K): 2.688 0.016 1.018 0.422 -0.680 0.193 RESID 84 (A): -0.722 -0.160 1.759 1.052 0.661 0.693 RESID 85 (G): -4.921 ----- 2.398 0.957 ----- 0.404 RESID 86 (S): -0.349 -0.176 0.647 1.101 -0.879 -0.430 RESID 87 (L): -0.875 0.122 1.547 -0.636 -0.112 -0.704 RESID 88 (V): -0.288 0.117 -0.224 -1.055 -0.025 -0.127 RESID 89 (P): ----- -0.342 0.866 0.898 -0.745 ----- RESID 90 (R): 5.854 0.382 0.382 -0.065 2.030 0.018 RESID 91 (G): 2.163 ----- 0.460 0.683 ----- 0.173 RESID 92 (S): -0.167 0.239 0.945 -0.384 0.057 0.446 RESID 93 (Y): 1.511 -0.011 0.221 0.630 0.267 -0.458 RESID 94 (L): -5.606 -0.153 -0.185 0.300 0.391 -0.743 RESID 95 (E): -3.281 -0.029 -0.987 -1.914 0.385 -0.005 RESID 96 (H): 2.694 0.113 -1.096 -0.195 2.716 -0.001 RESID 97 (H): 7.299 ----- 4.149 0.731 -0.331 0.035 DATA CS_STAT_INFO N RMS: 1.965 ppm Count: 90 Average Difference: 0.182 +/- 1.967 ppm DATA CS_STAT_INFO HA RMS: 0.143 ppm Count: 99 Average Difference: 0.025 +/- 0.142 ppm DATA CS_STAT_INFO C RMS: 1.074 ppm Count: 94 Average Difference: -0.276 +/- 1.044 ppm DATA CS_STAT_INFO CA RMS: 0.800 ppm Count: 96 Average Difference: -0.081 +/- 0.800 ppm DATA CS_STAT_INFO CB RMS: 0.766 ppm Count: 92 Average Difference: 0.051 +/- 0.768 ppm DATA CS_STAT_INFO HN RMS: 0.398 ppm Count: 90 Average Difference: -0.147 +/- 0.372 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.316 4.316 4.374 -0.058 RESID 2 (Q): C 177.028 177.028 176.410 0.618 RESID 2 (Q): CA 56.800 56.800 56.109 0.691 RESID 2 (Q): CB 28.884 28.884 29.252 -0.368 RESID 3 (E): N 123.654 123.654 124.841 -1.187 RESID 3 (E): HA 4.077 4.077 3.734 0.343 RESID 3 (E): C 177.945 177.945 177.458 0.487 RESID 3 (E): CA 59.110 59.110 59.214 -0.104 RESID 3 (E): CB 29.343 29.343 28.174 1.169 RESID 3 (E): H 8.995 8.995 8.886 0.109 RESID 4 (E): N 119.237 119.237 120.675 -1.438 RESID 4 (E): HA 4.069 4.069 3.953 0.116 RESID 4 (E): C 178.815 178.815 178.672 0.143 RESID 4 (E): CA 59.152 59.152 58.930 0.222 RESID 4 (E): CB 29.218 29.218 29.475 -0.257 RESID 4 (E): H 8.837 8.837 8.190 0.647 RESID 5 (R): N 120.052 120.052 117.587 2.465 RESID 5 (R): HA 3.951 3.951 4.099 -0.148 RESID 5 (R): C 177.324 177.324 178.252 -0.928 RESID 5 (R): CA 59.241 59.241 58.541 0.700 RESID 5 (R): CB 29.981 29.981 29.973 0.008 RESID 5 (R): H 7.884 7.884 7.988 -0.104 RESID 6 (K): N 119.327 119.327 118.973 0.354 RESID 6 (K): HA 3.980 3.980 4.138 -0.158 RESID 6 (K): C 178.939 178.939 178.681 0.258 RESID 6 (K): CA 59.332 59.332 58.236 1.096 RESID 6 (K): CB 32.154 32.154 31.979 0.175 RESID 6 (K): H 7.998 7.998 7.726 0.272 RESID 7 (K): N 117.908 117.908 120.711 -2.803 RESID 7 (K): HA 4.096 4.096 4.301 -0.205 RESID 7 (K): C 179.332 179.332 178.756 0.576 RESID 7 (K): CA 58.767 58.767 59.032 -0.265 RESID 7 (K): CB 32.297 32.297 32.139 0.158 RESID 7 (K): H 7.917 7.917 7.961 -0.044 RESID 8 (L): N 120.724 120.724 120.565 0.159 RESID 8 (L): HA 4.049 4.049 3.949 0.100 RESID 8 (L): C 178.490 178.490 178.223 0.267 RESID 8 (L): CA 57.689 57.689 57.848 -0.159 RESID 8 (L): CB 41.605 41.605 42.082 -0.477 RESID 8 (L): H 7.686 7.686 7.621 0.065 RESID 9 (L): N 118.886 118.886 117.109 1.777 RESID 9 (L): HA 3.938 3.938 3.966 -0.028 RESID 9 (L): C 178.981 178.981 179.051 -0.070 RESID 9 (L): CA 57.958 57.958 57.227 0.731 RESID 9 (L): CB 40.842 40.842 41.319 -0.477 RESID 9 (L): H 8.158 8.158 7.474 0.684 RESID 10 (E): N 119.000 119.000 119.728 -0.728 RESID 10 (E): HA 4.052 4.052 3.982 0.070 RESID 10 (E): C 179.601 179.601 178.900 0.701 RESID 10 (E): CA 59.278 59.278 59.546 -0.268 RESID 10 (E): CB 29.286 29.286 28.904 0.382 RESID 10 (E): H 8.069 8.069 7.715 0.354 RESID 11 (K): N 119.446 119.446 120.054 -0.608 RESID 11 (K): HA 4.083 4.083 4.027 0.056 RESID 11 (K): C 178.971 178.971 178.235 0.736 RESID 11 (K): CA 58.772 58.772 58.734 0.038 RESID 11 (K): CB 31.996 31.996 31.998 -0.003 RESID 11 (K): H 7.676 7.676 7.593 0.083 RESID 12 (L): N 120.017 120.017 121.209 -1.192 RESID 12 (L): HA 3.884 3.884 3.918 -0.034 RESID 12 (L): C 177.977 177.977 178.196 -0.219 RESID 12 (L): CA 57.725 57.725 58.661 -0.936 RESID 12 (L): CB 41.577 41.577 41.406 0.171 RESID 12 (L): H 8.378 8.378 8.014 0.364 RESID 13 (E): N 117.914 117.914 117.442 0.472 RESID 13 (E): HA 3.696 3.696 3.836 -0.140 RESID 13 (E): C 177.934 177.934 178.940 -1.006 RESID 13 (E): CA 60.116 60.116 59.411 0.705 RESID 13 (E): CB 29.398 29.398 29.150 0.248 RESID 13 (E): H 8.458 8.458 7.904 0.554 RESID 14 (K): N 117.629 117.629 120.397 -2.768 RESID 14 (K): HA 4.135 4.135 4.083 0.052 RESID 14 (K): C 179.227 179.227 179.024 0.203 RESID 14 (K): CA 58.866 58.866 59.113 -0.247 RESID 14 (K): CB 32.127 32.127 32.325 -0.198 RESID 14 (K): H 7.365 7.365 7.312 0.053 RESID 15 (I): N 119.583 119.583 120.459 -0.876 RESID 15 (I): HA 3.777 3.777 3.708 0.069 RESID 15 (I): C 178.009 178.009 177.571 0.438 RESID 15 (I): CA 64.889 64.889 65.250 -0.361 RESID 15 (I): CB 38.200 38.200 37.941 0.260 RESID 15 (I): H 7.726 7.726 7.918 -0.192 RESID 16 (L): N 118.601 118.601 119.428 -0.827 RESID 16 (L): HA 3.853 3.853 3.814 0.039 RESID 16 (L): C 179.729 179.729 179.035 0.694 RESID 16 (L): CA 57.842 57.842 58.086 -0.244 RESID 16 (L): CB 40.637 40.637 40.580 0.057 RESID 16 (L): H 8.372 8.372 7.870 0.502 RESID 17 (D): N 120.008 120.008 120.004 0.004 RESID 17 (D): HA 4.336 4.336 4.418 -0.082 RESID 17 (D): C 178.148 178.148 178.765 -0.617 RESID 17 (D): CA 57.289 57.289 57.179 0.110 RESID 17 (D): CB 40.268 40.268 41.114 -0.846 RESID 17 (D): H 8.192 8.192 8.117 0.075 RESID 18 (E): N 119.362 119.362 119.525 -0.163 RESID 18 (E): HA 4.151 4.151 4.174 -0.023 RESID 18 (E): C 179.653 179.653 179.312 0.341 RESID 18 (E): CA 59.255 59.255 58.699 0.556 RESID 18 (E): CB 29.200 29.200 29.907 -0.707 RESID 18 (E): H 7.860 7.860 7.792 0.068 RESID 19 (V): N 118.483 118.483 119.492 -1.009 RESID 19 (V): HA 3.826 3.826 3.799 0.027 RESID 19 (V): C 177.496 177.496 176.937 0.559 RESID 19 (V): CA 64.897 64.897 66.431 -1.534 RESID 19 (V): CB 31.809 31.809 32.238 -0.429 RESID 19 (V): H 8.416 8.416 8.368 0.048 RESID 20 (T): N 112.904 112.904 110.308 2.596 RESID 20 (T): HA 3.856 3.856 4.123 -0.267 RESID 20 (T): C 175.894 175.894 176.539 -0.645 RESID 20 (T): CA 65.696 65.696 64.899 0.797 RESID 20 (T): CB 68.587 68.587 68.726 -0.139 RESID 20 (T): H 7.985 7.985 7.828 0.157 RESID 21 (D): N 120.510 120.510 122.738 -2.228 RESID 21 (D): HA 4.443 4.443 4.563 -0.120 RESID 21 (D): C 177.358 177.358 177.688 -0.330 RESID 21 (D): CA 56.368 56.368 56.313 0.055 RESID 21 (D): CB 40.873 40.873 41.150 -0.277 RESID 21 (D): H 7.935 7.935 7.890 0.045 RESID 22 (G): N 106.730 106.730 107.307 -0.577 RESID 22 (G): C 174.004 174.004 173.568 0.436 RESID 22 (G): CA 44.827 44.827 44.262 0.565 RESID 22 (G): H 7.939 7.939 7.795 0.144 RESID 23 (A): N 124.286 124.286 123.683 0.603 RESID 23 (A): HA 4.508 4.508 4.570 -0.062 RESID 23 (A): C 174.921 174.921 175.980 -1.059 RESID 23 (A): CA 50.351 50.351 50.256 0.095 RESID 23 (A): CB 17.504 17.504 18.806 -1.302 RESID 23 (A): H 7.531 7.531 7.274 0.257 RESID 24 (P): HA 4.563 4.563 4.502 0.061 RESID 24 (P): C 177.571 177.571 177.199 0.372 RESID 24 (P): CA 62.490 62.490 62.009 0.481 RESID 24 (P): CB 32.098 32.098 32.142 -0.044 RESID 25 (D): N 122.828 122.828 119.915 2.913 RESID 25 (D): HA 4.255 4.255 4.286 -0.031 RESID 25 (D): C 178.298 178.298 177.841 0.457 RESID 25 (D): CA 58.063 58.063 57.415 0.648 RESID 25 (D): CB 40.517 40.517 40.584 -0.067 RESID 25 (D): H 8.779 8.779 8.902 -0.123 RESID 26 (E): N 117.055 117.055 118.963 -1.908 RESID 26 (E): HA 4.135 4.135 4.194 -0.059 RESID 26 (E): C 177.454 177.454 177.821 -0.367 RESID 26 (E): CA 59.224 59.224 58.299 0.925 RESID 26 (E): CB 28.554 28.554 28.952 -0.398 RESID 26 (E): H 9.324 9.324 8.666 0.658 RESID 27 (A): N 120.789 120.789 123.912 -3.123 RESID 27 (A): HA 4.411 4.411 4.140 0.271 RESID 27 (A): C 178.065 178.065 179.013 -0.948 RESID 27 (A): CA 52.879 52.879 53.929 -1.050 RESID 27 (A): CB 19.896 19.896 18.077 1.819 RESID 27 (A): H 7.474 7.474 8.052 -0.578 RESID 28 (R): N 118.872 118.872 118.307 0.565 RESID 28 (R): HA 3.675 3.675 3.965 -0.290 RESID 28 (R): C 177.550 177.550 177.871 -0.321 RESID 28 (R): CA 60.602 60.602 59.392 1.210 RESID 28 (R): CB 29.544 29.544 30.187 -0.643 RESID 28 (R): H 7.803 7.803 7.836 -0.033 RESID 29 (E): N 117.512 117.512 118.135 -0.623 RESID 29 (E): HA 4.042 4.042 4.040 0.002 RESID 29 (E): C 179.122 179.122 179.281 -0.159 RESID 29 (E): CA 59.607 59.607 59.190 0.417 RESID 29 (E): CB 29.241 29.241 28.782 0.459 RESID 29 (E): H 8.490 8.490 7.738 0.752 RESID 30 (R): N 119.240 119.240 118.611 0.629 RESID 30 (R): HA 4.134 4.134 4.090 0.044 RESID 30 (R): C 179.248 179.248 178.641 0.607 RESID 30 (R): CA 58.829 58.829 58.297 0.532 RESID 30 (R): CB 29.865 29.865 29.862 0.003 RESID 30 (R): H 7.789 7.789 7.426 0.363 RESID 31 (I): N 120.920 120.920 119.932 0.988 RESID 31 (I): HA 3.738 3.738 3.798 -0.060 RESID 31 (I): C 177.089 177.089 178.410 -1.321 RESID 31 (I): CA 63.818 63.818 65.093 -1.275 RESID 31 (I): CB 37.085 37.085 37.523 -0.438 RESID 31 (I): H 8.256 8.256 7.400 0.856 RESID 32 (E): N 120.281 120.281 119.601 0.680 RESID 32 (E): HA 3.936 3.936 4.012 -0.076 RESID 32 (E): C 179.429 179.429 179.175 0.254 RESID 32 (E): CA 59.559 59.559 59.612 -0.053 RESID 32 (E): CB 29.403 29.403 28.924 0.479 RESID 32 (E): H 8.697 8.697 8.397 0.300 RESID 33 (K): N 119.737 119.737 119.505 0.232 RESID 33 (K): HA 4.058 4.058 4.152 -0.094 RESID 33 (K): C 178.159 178.159 179.215 -1.056 RESID 33 (K): CA 59.411 59.411 58.961 0.450 RESID 33 (K): CB 32.050 32.050 32.633 -0.583 RESID 33 (K): H 7.764 7.764 7.369 0.395 RESID 34 (L): N 120.133 120.133 120.287 -0.154 RESID 34 (L): HA 4.232 4.232 4.111 0.121 RESID 34 (L): C 178.629 178.629 177.979 0.650 RESID 34 (L): CA 57.507 57.507 57.679 -0.172 RESID 34 (L): CB 41.797 41.797 41.889 -0.092 RESID 34 (L): H 7.790 7.790 7.703 0.087 RESID 35 (A): N 119.492 119.492 121.113 -1.621 RESID 35 (A): HA 3.768 3.768 3.797 -0.029 RESID 35 (A): C 179.297 179.297 179.242 0.055 RESID 35 (A): CA 55.023 55.023 55.636 -0.613 RESID 35 (A): CB 18.191 18.191 18.074 0.117 RESID 35 (A): H 8.634 8.634 8.429 0.205 RESID 36 (K): N 118.470 118.470 118.323 0.147 RESID 36 (K): HA 3.931 3.931 3.987 -0.056 RESID 36 (K): C 178.223 178.223 178.313 -0.090 RESID 36 (K): CA 59.195 59.195 59.138 0.057 RESID 36 (K): CB 32.055 32.055 32.077 -0.022 RESID 36 (K): H 7.704 7.704 7.625 0.079 RESID 37 (D): N 120.075 120.075 119.435 0.640 RESID 37 (D): HA 4.403 4.403 4.675 -0.272 RESID 37 (D): C 179.334 179.334 178.901 0.433 RESID 37 (D): CA 57.181 57.181 57.175 0.006 RESID 37 (D): CB 39.977 39.977 40.823 -0.846 RESID 37 (D): H 8.203 8.203 7.843 0.360 RESID 38 (V): N 118.202 118.202 119.627 -1.425 RESID 38 (V): HA 3.623 3.623 3.615 0.008 RESID 38 (V): C 177.017 177.017 177.974 -0.957 RESID 38 (V): CA 65.668 65.668 66.285 -0.617 RESID 38 (V): CB 31.237 31.237 31.210 0.027 RESID 38 (V): H 8.215 8.215 8.164 0.051 RESID 39 (K): N 119.236 119.236 119.829 -0.593 RESID 39 (K): HA 3.810 3.810 3.948 -0.138 RESID 39 (K): C 178.575 178.575 178.898 -0.323 RESID 39 (K): CA 59.713 59.713 60.053 -0.340 RESID 39 (K): CB 32.091 32.091 32.016 0.075 RESID 39 (K): H 7.780 7.780 7.405 0.375 RESID 40 (D): N 118.227 118.227 119.693 -1.466 RESID 40 (D): HA 4.452 4.452 4.381 0.071 RESID 40 (D): C 178.137 178.137 178.428 -0.291 RESID 40 (D): CA 56.423 56.423 57.398 -0.975 RESID 40 (D): CB 40.410 40.410 40.350 0.060 RESID 40 (D): H 8.273 8.273 7.834 0.439 RESID 41 (E): N 119.896 119.896 119.704 0.192 RESID 41 (E): HA 4.231 4.231 4.096 0.135 RESID 41 (E): C 177.849 177.849 179.126 -1.277 RESID 41 (E): CA 57.385 57.385 58.701 -1.316 RESID 41 (E): CB 29.731 29.731 29.442 0.289 RESID 41 (E): H 7.875 7.875 7.722 0.153 RESID 42 (L): N 119.906 119.906 120.332 -0.426 RESID 42 (L): HA 4.124 4.124 4.092 0.032 RESID 42 (L): C 178.276 178.276 178.209 0.067 RESID 42 (L): CA 56.713 56.713 57.297 -0.584 RESID 42 (L): CB 42.148 42.148 42.170 -0.022 RESID 42 (L): H 7.952 7.952 8.101 -0.149 RESID 43 (E): N 117.735 117.735 117.726 0.009 RESID 43 (E): HA 4.135 4.135 3.988 0.147 RESID 43 (E): C 177.582 177.582 178.632 -1.050 RESID 43 (E): CA 58.804 58.804 58.636 0.168 RESID 43 (E): CB 29.571 29.571 29.724 -0.153 RESID 43 (E): H 8.020 8.020 7.679 0.341 RESID 44 (E): N 116.308 116.308 117.382 -1.074 RESID 44 (E): HA 4.416 4.416 4.117 0.299 RESID 44 (E): C 177.133 177.133 177.467 -0.334 RESID 44 (E): CA 56.448 56.448 58.094 -1.646 RESID 44 (E): CB 31.114 31.114 30.401 0.713 RESID 44 (E): H 8.128 8.128 7.730 0.398 RESID 45 (G): N 109.450 109.450 107.746 1.704 RESID 45 (G): C 173.685 173.685 172.711 0.974 RESID 45 (G): CA 45.374 45.374 44.946 0.428 RESID 45 (G): H 8.156 8.156 7.828 0.328 RESID 46 (D): N 120.995 120.995 120.733 0.262 RESID 46 (D): HA 4.688 4.688 4.576 0.112 RESID 46 (D): C 176.375 176.375 174.934 1.441 RESID 46 (D): CA 53.625 53.625 53.757 -0.132 RESID 46 (D): CB 41.207 41.207 41.722 -0.515 RESID 46 (D): H 8.467 8.467 8.361 0.106 RESID 47 (A): N 124.626 124.626 122.924 1.702 RESID 47 (A): HA 4.123 4.123 4.448 -0.325 RESID 47 (A): C 178.084 178.084 177.717 0.367 RESID 47 (A): CA 53.941 53.941 52.134 1.807 RESID 47 (A): CB 18.984 18.984 20.008 -1.024 RESID 47 (A): H 8.483 8.483 8.444 0.039 RESID 48 (K): N 118.214 118.214 121.411 -3.197 RESID 48 (K): HA 3.801 3.801 3.952 -0.151 RESID 48 (K): C 177.582 177.582 178.044 -0.462 RESID 48 (K): CA 60.112 60.112 59.799 0.313 RESID 48 (K): CB 32.160 32.160 32.027 0.133 RESID 48 (K): H 8.349 8.349 8.252 0.097 RESID 49 (N): N 116.387 116.387 116.992 -0.605 RESID 49 (N): HA 4.508 4.508 4.615 -0.107 RESID 49 (N): C 177.753 177.753 177.374 0.379 RESID 49 (N): CA 55.981 55.981 56.070 -0.089 RESID 49 (N): CB 38.365 38.365 37.868 0.497 RESID 49 (N): H 8.184 8.184 8.601 -0.417 RESID 50 (M): N 118.627 118.627 117.759 0.868 RESID 50 (M): HA 4.335 4.335 4.299 0.036 RESID 50 (M): C 178.683 178.683 178.713 -0.030 RESID 50 (M): CA 57.203 57.203 57.797 -0.594 RESID 50 (M): CB 32.289 32.289 31.443 0.846 RESID 50 (M): H 8.189 8.189 8.024 0.165 RESID 51 (I): N 120.778 120.778 120.746 0.032 RESID 51 (I): HA 3.693 3.693 3.726 -0.033 RESID 51 (I): C 177.667 177.667 178.079 -0.412 RESID 51 (I): CA 65.364 65.364 65.441 -0.077 RESID 51 (I): CB 37.284 37.284 37.446 -0.162 RESID 51 (I): H 8.475 8.475 8.418 0.057 RESID 52 (E): N 120.715 120.715 120.196 0.519 RESID 52 (E): HA 3.839 3.839 3.997 -0.158 RESID 52 (E): C 178.201 178.201 179.047 -0.846 RESID 52 (E): CA 60.127 60.127 59.548 0.579 RESID 52 (E): CB 29.246 29.246 29.384 -0.138 RESID 52 (E): H 8.372 8.372 8.018 0.354 RESID 53 (K): N 118.426 118.426 118.978 -0.552 RESID 53 (K): HA 4.130 4.130 4.174 -0.044 RESID 53 (K): C 179.163 179.163 178.590 0.573 RESID 53 (K): CA 59.087 59.087 57.939 1.148 RESID 53 (K): CB 32.150 32.150 32.121 0.029 RESID 53 (K): H 7.766 7.766 8.178 -0.412 RESID 54 (F): N 120.522 120.522 121.328 -0.806 RESID 54 (F): HA 4.102 4.102 4.205 -0.103 RESID 54 (F): C 176.920 176.920 177.298 -0.378 RESID 54 (F): CA 61.537 61.537 61.346 0.191 RESID 54 (F): CB 39.412 39.412 39.395 0.016 RESID 54 (F): H 7.990 7.990 8.235 -0.245 RESID 55 (R): N 120.870 120.870 119.574 1.296 RESID 55 (R): HA 3.826 3.826 3.952 -0.126 RESID 55 (R): C 178.383 178.383 178.224 0.159 RESID 55 (R): CA 59.960 59.960 59.183 0.777 RESID 55 (R): CB 32.115 32.115 29.464 2.651 RESID 55 (R): H 8.774 8.774 8.132 0.642 RESID 56 (D): N 119.776 119.776 118.770 1.006 RESID 56 (D): HA 4.327 4.327 4.385 -0.058 RESID 56 (D): C 179.398 179.398 178.439 0.959 RESID 56 (D): CA 57.556 57.556 57.661 -0.105 RESID 56 (D): CB 39.817 39.817 40.763 -0.946 RESID 56 (D): H 8.491 8.491 7.889 0.602 RESID 57 (E): N 120.418 120.418 118.964 1.454 RESID 57 (E): HA 4.053 4.053 3.987 0.066 RESID 57 (E): C 179.708 179.708 178.802 0.906 RESID 57 (E): CA 58.894 58.894 58.668 0.226 RESID 57 (E): CB 29.376 29.376 29.321 0.055 RESID 57 (E): H 7.894 7.894 7.539 0.355 RESID 58 (M): N 119.674 119.674 119.994 -0.320 RESID 58 (M): HA 4.090 4.090 4.009 0.081 RESID 58 (M): C 178.137 178.137 177.901 0.236 RESID 58 (M): CA 58.568 58.568 57.369 1.199 RESID 58 (M): CB 31.846 31.846 32.039 -0.193 RESID 58 (M): H 8.352 8.352 8.109 0.243 RESID 59 (E): N 119.770 119.770 118.725 1.045 RESID 59 (E): HA 3.950 3.950 4.015 -0.065 RESID 59 (E): C 178.939 178.939 178.811 0.128 RESID 59 (E): CA 59.744 59.744 59.543 0.201 RESID 59 (E): CB 29.177 29.177 29.486 -0.309 RESID 59 (E): H 8.717 8.717 8.199 0.518 RESID 60 (Q): N 117.895 117.895 119.596 -1.701 RESID 60 (Q): HA 3.971 3.971 4.097 -0.126 RESID 60 (Q): C 178.052 178.052 178.631 -0.579 RESID 60 (Q): CA 58.254 58.254 58.533 -0.279 RESID 60 (Q): CB 28.118 28.118 28.454 -0.336 RESID 60 (Q): H 7.613 7.613 7.530 0.083 RESID 61 (M): N 118.464 118.464 118.954 -0.490 RESID 61 (M): HA 4.080 4.080 4.145 -0.065 RESID 61 (M): C 178.545 178.545 178.416 0.129 RESID 61 (M): CA 58.972 58.972 59.130 -0.158 RESID 61 (M): CB 32.309 32.309 32.828 -0.519 RESID 61 (M): H 7.943 7.943 7.963 -0.020 RESID 62 (Y): N 119.118 119.118 121.138 -2.020 RESID 62 (Y): HA 4.160 4.160 4.201 -0.041 RESID 62 (Y): C 176.118 176.118 176.456 -0.338 RESID 62 (Y): CA 60.251 60.251 60.743 -0.492 RESID 62 (Y): CB 38.389 38.389 38.458 -0.069 RESID 62 (Y): H 8.313 8.313 8.010 0.303 RESID 63 (K): N 117.899 117.899 118.069 -0.170 RESID 63 (K): HA 3.796 3.796 3.743 0.053 RESID 63 (K): C 178.470 178.470 177.937 0.533 RESID 63 (K): CA 58.802 58.802 58.506 0.296 RESID 63 (K): CB 32.018 32.018 32.304 -0.286 RESID 63 (K): H 7.806 7.806 7.812 -0.006 RESID 64 (D): N 116.931 116.931 118.226 -1.295 RESID 64 (D): HA 4.485 4.485 4.444 0.041 RESID 64 (D): C 176.460 176.460 175.923 0.537 RESID 64 (D): CA 55.640 55.640 55.752 -0.112 RESID 64 (D): CB 41.196 41.196 41.705 -0.509 RESID 64 (D): H 7.771 7.771 7.767 0.004 RESID 65 (A): N 121.417 121.417 120.939 0.478 RESID 65 (A): HA 4.592 4.592 4.676 -0.084 RESID 65 (A): C 180.460 180.460 174.603 5.857 RESID 65 (A): CA 50.223 50.223 49.638 0.585 RESID 65 (A): CB 18.275 18.275 19.819 -1.544 RESID 65 (A): H 7.536 7.536 7.517 0.019 RESID 66 (P): HA 3.972 3.972 4.374 -0.402 RESID 66 (P): CA 64.059 64.059 62.850 1.209 RESID 66 (P): CB 31.377 31.377 31.169 0.208 RESID 67 (N): HA 4.450 4.450 4.775 -0.325 RESID 67 (N): CA 56.342 56.342 51.858 4.484 RESID 67 (N): CB 40.583 40.583 38.636 1.947 RESID 68 (A): HA 4.287 4.287 3.912 0.375 RESID 68 (A): C 180.039 180.039 178.286 1.753 RESID 68 (A): CA 54.958 54.958 54.193 0.765 RESID 68 (A): CB 18.837 18.837 17.505 1.332 RESID 69 (V): N 119.699 119.699 120.494 -0.795 RESID 69 (V): HA 3.809 3.809 3.659 0.150 RESID 69 (V): C 178.578 178.578 177.454 1.124 RESID 69 (V): CA 65.910 65.910 66.423 -0.513 RESID 69 (V): CB 31.321 31.321 31.766 -0.445 RESID 69 (V): H 7.968 7.968 8.016 -0.048 RESID 70 (M): N 119.158 119.158 118.444 0.714 RESID 70 (M): HA 4.411 4.411 4.006 0.405 RESID 70 (M): C 177.858 177.858 177.406 0.452 RESID 70 (M): CA 56.540 56.540 59.064 -2.524 RESID 70 (M): CB 31.927 31.927 32.355 -0.428 RESID 70 (M): H 8.195 8.195 7.921 0.274 RESID 71 (E): N 119.109 119.109 119.033 0.076 RESID 71 (E): HA 3.522 3.522 3.208 0.314 RESID 71 (E): C 178.949 178.949 178.243 0.706 RESID 71 (E): CA 59.801 59.801 59.541 0.260 RESID 71 (E): CB 29.687 29.687 28.956 0.731 RESID 71 (E): H 8.122 8.122 7.618 0.504 RESID 72 (Q): N 118.471 118.471 119.212 -0.741 RESID 72 (Q): HA 4.122 4.122 4.039 0.083 RESID 72 (Q): C 178.597 178.597 178.505 0.092 RESID 72 (Q): CA 58.515 58.515 58.640 -0.125 RESID 72 (Q): CB 28.111 28.111 28.372 -0.261 RESID 72 (Q): H 7.662 7.662 7.731 -0.069 RESID 73 (L): N 120.880 120.880 119.410 1.470 RESID 73 (L): HA 4.044 4.044 3.978 0.066 RESID 73 (L): C 178.992 178.992 179.381 -0.389 RESID 73 (L): CA 58.047 58.047 57.398 0.649 RESID 73 (L): CB 41.377 41.377 41.643 -0.266 RESID 73 (L): H 8.170 8.170 7.503 0.667 RESID 74 (L): N 119.628 119.628 119.672 -0.044 RESID 74 (L): HA 3.952 3.952 3.874 0.078 RESID 74 (L): C 179.088 179.088 179.000 0.088 RESID 74 (L): CA 57.774 57.774 58.501 -0.727 RESID 74 (L): CB 41.067 41.067 41.347 -0.280 RESID 74 (L): H 8.396 8.396 7.391 1.005 RESID 75 (E): N 119.588 119.588 118.426 1.162 RESID 75 (E): HA 4.045 4.045 4.093 -0.048 RESID 75 (E): C 179.772 179.772 179.256 0.516 RESID 75 (E): CA 59.261 59.261 59.114 0.147 RESID 75 (E): CB 28.867 28.867 29.314 -0.446 RESID 75 (E): H 7.622 7.622 7.609 0.013 RESID 76 (E): N 118.750 118.750 118.359 0.391 RESID 76 (E): HA 4.089 4.089 4.112 -0.023 RESID 76 (E): C 180.103 180.103 179.028 1.075 RESID 76 (E): CA 59.109 59.109 58.662 0.447 RESID 76 (E): CB 29.365 29.365 28.979 0.386 RESID 76 (E): H 8.127 8.127 8.147 -0.020 RESID 77 (I): N 121.044 121.044 119.805 1.239 RESID 77 (I): HA 3.824 3.824 3.759 0.065 RESID 77 (I): C 177.219 177.219 178.078 -0.859 RESID 77 (I): CA 64.546 64.546 64.773 -0.227 RESID 77 (I): CB 37.147 37.147 37.921 -0.774 RESID 77 (I): H 8.715 8.715 7.417 1.298 RESID 78 (E): N 121.847 121.847 119.834 2.013 RESID 78 (E): HA 4.042 4.042 3.949 0.093 RESID 78 (E): C 179.644 179.644 179.124 0.520 RESID 78 (E): CA 59.486 59.486 59.584 -0.098 RESID 78 (E): CB 28.986 28.986 28.732 0.254 RESID 78 (E): H 8.161 8.161 7.818 0.343 RESID 79 (K): N 118.842 118.842 119.516 -0.674 RESID 79 (K): HA 3.962 3.962 4.072 -0.110 RESID 79 (K): C 179.729 179.729 178.998 0.731 RESID 79 (K): CA 59.741 59.741 58.767 0.974 RESID 79 (K): CB 32.430 32.430 31.770 0.660 RESID 79 (K): H 7.756 7.756 8.033 -0.277 RESID 80 (L): N 120.440 120.440 119.549 0.891 RESID 80 (L): HA 4.053 4.053 4.196 -0.143 RESID 80 (L): C 178.939 178.939 179.011 -0.072 RESID 80 (L): CA 57.955 57.955 57.125 0.830 RESID 80 (L): CB 41.676 41.676 41.654 0.022 RESID 80 (L): H 7.805 7.805 7.301 0.504 RESID 81 (L): N 119.519 119.519 120.324 -0.805 RESID 81 (L): HA 3.955 3.955 3.894 0.060 RESID 81 (L): C 179.366 179.366 179.539 -0.173 RESID 81 (L): CA 57.776 57.776 58.188 -0.412 RESID 81 (L): CB 41.617 41.617 41.255 0.362 RESID 81 (L): H 8.423 8.423 8.294 0.129 RESID 82 (K): N 119.070 119.070 119.430 -0.360 RESID 82 (K): HA 4.131 4.131 4.007 0.124 RESID 82 (K): C 179.237 179.237 178.512 0.725 RESID 82 (K): CA 58.872 58.872 59.305 -0.433 RESID 82 (K): CB 32.212 32.212 32.301 -0.089 RESID 82 (K): H 7.804 7.804 7.903 -0.099 RESID 83 (K): N 119.647 119.647 118.041 1.606 RESID 83 (K): HA 4.241 4.241 4.119 0.122 RESID 83 (K): C 178.234 178.234 177.570 0.664 RESID 83 (K): CA 57.328 57.328 58.361 -1.033 RESID 83 (K): CB 32.189 32.189 32.657 -0.468 RESID 83 (K): H 7.737 7.737 7.700 0.037 RESID 84 (A): N 122.121 122.121 119.509 2.612 RESID 84 (A): HA 4.070 4.070 4.324 -0.254 RESID 84 (A): C 179.003 179.003 177.694 1.309 RESID 84 (A): CA 53.922 53.922 53.326 0.596 RESID 84 (A): CB 18.175 18.175 19.981 -1.806 RESID 84 (A): H 8.259 8.259 7.784 0.475 RESID 85 (G): N 105.518 105.518 106.691 -1.173 RESID 85 (G): C 174.759 174.759 174.352 0.407 RESID 85 (G): CA 45.737 45.737 44.592 1.145 RESID 85 (G): H 8.191 8.191 7.693 0.498 RESID 86 (S): N 114.680 114.680 120.214 -5.534 RESID 86 (S): HA 4.512 4.512 4.436 0.076 RESID 86 (S): C 174.452 174.452 175.055 -0.603 RESID 86 (S): CA 58.641 58.641 58.379 0.262 RESID 86 (S): CB 63.751 63.751 62.244 1.507 RESID 86 (S): H 7.884 7.884 8.396 -0.512 RESID 87 (L): N 122.300 122.300 120.176 2.124 RESID 87 (L): HA 4.332 4.332 3.909 0.423 RESID 87 (L): C 176.845 176.845 175.920 0.925 RESID 87 (L): CA 54.992 54.992 56.237 -1.245 RESID 87 (L): CB 41.924 41.924 40.322 1.602 RESID 87 (L): H 7.806 7.806 7.894 -0.088 RESID 88 (V): N 120.869 120.869 116.238 4.631 RESID 88 (V): HA 4.387 4.387 4.444 -0.057 RESID 88 (V): C 174.367 174.367 175.367 -1.000 RESID 88 (V): CA 59.756 59.756 59.549 0.207 RESID 88 (V): CB 32.378 32.378 31.700 0.678 RESID 88 (V): H 7.849 7.849 7.690 0.159 RESID 89 (P): HA 4.412 4.412 4.631 -0.219 RESID 89 (P): C 176.898 176.898 176.205 0.693 RESID 89 (P): CA 62.929 62.929 61.972 0.957 RESID 89 (P): CB 31.926 31.926 32.442 -0.516 RESID 90 (R): N 121.893 121.893 120.771 1.122 RESID 90 (R): HA 4.291 4.291 4.196 0.095 RESID 90 (R): C 177.081 177.081 176.598 0.483 RESID 90 (R): CA 56.325 56.325 56.122 0.203 RESID 90 (R): CB 30.554 30.554 29.967 0.587 RESID 90 (R): H 8.528 8.528 8.486 0.042 RESID 91 (G): N 109.932 109.932 114.456 -4.524 RESID 91 (G): C 174.324 174.324 173.493 0.831 RESID 91 (G): CA 45.293 45.293 44.679 0.614 RESID 91 (G): H 8.551 8.551 8.375 0.176 RESID 92 (S): N 115.612 115.612 114.969 0.643 RESID 92 (S): HA 4.407 4.407 4.061 0.346 RESID 92 (S): C 174.463 174.463 173.692 0.771 RESID 92 (S): CA 58.310 58.310 58.650 -0.340 RESID 92 (S): CB 63.616 63.616 63.468 0.148 RESID 92 (S): H 8.183 8.183 7.952 0.231 RESID 93 (Y): N 122.140 122.140 123.397 -1.257 RESID 93 (Y): HA 4.506 4.506 4.513 -0.007 RESID 93 (Y): C 175.659 175.659 175.514 0.145 RESID 93 (Y): CA 58.105 58.105 57.602 0.503 RESID 93 (Y): CB 38.291 38.291 38.267 0.024 RESID 93 (Y): H 8.206 8.206 8.382 -0.176 RESID 94 (L): N 123.025 123.025 129.068 -6.043 RESID 94 (L): HA 4.199 4.199 4.544 -0.345 RESID 94 (L): C 177.037 177.037 176.514 0.523 RESID 94 (L): CA 54.945 54.945 54.268 0.677 RESID 94 (L): CB 42.166 42.166 42.079 0.087 RESID 94 (L): H 8.007 8.007 8.512 -0.505 RESID 95 (E): N 120.848 120.848 125.064 -4.216 RESID 95 (E): HA 4.116 4.116 4.340 -0.224 RESID 95 (E): C 176.268 176.268 175.699 0.569 RESID 95 (E): CA 56.713 56.713 56.416 0.297 RESID 95 (E): CB 30.046 30.046 28.426 1.620 RESID 95 (E): H 8.141 8.141 9.011 -0.870 RESID 96 (H): N 119.288 119.288 123.286 -3.998 RESID 96 (H): HA 4.570 4.570 4.623 -0.053 RESID 96 (H): C 174.100 174.100 174.985 -0.885 RESID 96 (H): CA 55.839 55.839 55.951 -0.112 RESID 96 (H): CB 30.404 30.404 30.523 -0.119 RESID 96 (H): H 8.144 8.144 8.524 -0.380 RESID 97 (H): N 125.622 125.622 119.149 6.473 RESID 97 (H): C 179.480 179.480 174.236 5.244 RESID 97 (H): CA 57.447 57.447 54.624 2.822 RESID 97 (H): CB 30.754 30.754 27.043 3.711 RESID 97 (H): H 8.017 8.017 7.917 0.100 N HA C CA CB H RESID 3 (E): -1.187 0.343 0.487 -0.104 1.169 0.109 RESID 4 (E): -1.438 0.116 0.143 0.222 -0.257 0.647 RESID 5 (R): 2.465 -0.148 -0.928 0.700 0.008 -0.104 RESID 6 (K): 0.354 -0.158 0.258 1.096 0.175 0.272 RESID 7 (K): -2.803 -0.205 0.576 -0.265 0.158 -0.044 RESID 8 (L): 0.159 0.100 0.267 -0.159 -0.477 0.065 RESID 9 (L): 1.777 -0.028 -0.070 0.731 -0.477 0.684 RESID 10 (E): -0.728 0.070 0.701 -0.268 0.382 0.354 RESID 11 (K): -0.608 0.056 0.736 0.038 -0.003 0.083 RESID 12 (L): -1.192 -0.034 -0.219 -0.936 0.171 0.364 RESID 13 (E): 0.472 -0.140 -1.006 0.705 0.248 0.554 RESID 14 (K): -2.768 0.052 0.203 -0.247 -0.198 0.053 RESID 15 (I): -0.876 0.069 0.438 -0.361 0.260 -0.192 RESID 16 (L): -0.827 0.039 0.694 -0.244 0.057 0.502 RESID 17 (D): 0.004 -0.082 -0.617 0.110 -0.846 0.075 RESID 18 (E): -0.163 -0.023 0.341 0.556 -0.707 0.068 RESID 19 (V): -1.009 0.027 0.559 -1.534 -0.429 0.048 RESID 20 (T): 2.596 -0.267 -0.645 0.797 -0.139 0.157 RESID 21 (D): -2.228 -0.120 -0.330 0.055 -0.277 0.045 RESID 22 (G): -0.577 ----- 0.436 0.565 ----- 0.144 RESID 23 (A): 0.603 -0.062 -1.059 0.095 -1.302 0.257 RESID 24 (P): ----- 0.061 0.372 0.481 -0.044 ----- RESID 25 (D): 2.913 -0.031 0.457 0.648 -0.067 -0.123 RESID 26 (E): -1.908 -0.059 -0.367 0.925 -0.398 0.658 RESID 27 (A): -3.123 0.271 -0.948 -1.050 1.819 -0.578 RESID 28 (R): 0.565 -0.290 -0.321 1.210 -0.643 -0.033 RESID 29 (E): -0.623 0.002 -0.159 0.417 0.459 0.752 RESID 30 (R): 0.629 0.044 0.607 0.532 0.003 0.363 RESID 31 (I): 0.988 -0.060 -1.321 -1.275 -0.438 0.856 RESID 32 (E): 0.680 -0.076 0.254 -0.053 0.479 0.300 RESID 33 (K): 0.232 -0.094 -1.056 0.450 -0.583 0.395 RESID 34 (L): -0.154 0.121 0.650 -0.172 -0.092 0.087 RESID 35 (A): -1.621 -0.029 0.055 -0.613 0.117 0.205 RESID 36 (K): 0.147 -0.056 -0.090 0.057 -0.022 0.079 RESID 37 (D): 0.640 -0.272 0.433 0.006 -0.846 0.360 RESID 38 (V): -1.425 0.008 -0.957 -0.617 0.027 0.051 RESID 39 (K): -0.593 -0.138 -0.323 -0.340 0.075 0.375 RESID 40 (D): -1.466 0.071 -0.291 -0.975 0.060 0.439 RESID 41 (E): 0.192 0.135 -1.277 -1.316 0.289 0.153 RESID 42 (L): -0.426 0.032 0.067 -0.584 -0.022 -0.149 RESID 43 (E): 0.009 0.147 -1.050 0.168 -0.153 0.341 RESID 44 (E): -1.074 0.299 -0.334 -1.646 0.713 0.398 RESID 45 (G): 1.704 ----- 0.974 0.428 ----- 0.328 RESID 46 (D): 0.262 0.112 1.441 -0.132 -0.515 0.106 RESID 47 (A): 1.702 -0.325 0.367 1.807 -1.024 0.039 RESID 48 (K): -3.197 -0.151 -0.462 0.313 0.133 0.097 RESID 49 (N): -0.605 -0.107 0.379 -0.089 0.497 -0.417 RESID 50 (M): 0.868 0.036 -0.030 -0.594 0.846 0.165 RESID 51 (I): 0.032 -0.033 -0.412 -0.077 -0.162 0.057 RESID 52 (E): 0.519 -0.158 -0.846 0.579 -0.138 0.354 RESID 53 (K): -0.552 -0.044 0.573 1.148 0.029 -0.412 RESID 54 (F): -0.806 -0.103 -0.378 0.191 0.016 -0.245 RESID 55 (R): 1.296 -0.126 0.159 0.777 2.651 0.642 RESID 56 (D): 1.006 -0.058 0.959 -0.105 -0.946 0.602 RESID 57 (E): 1.454 0.066 0.906 0.226 0.055 0.355 RESID 58 (M): -0.320 0.081 0.236 1.199 -0.193 0.243 RESID 59 (E): 1.045 -0.065 0.128 0.201 -0.309 0.518 RESID 60 (Q): -1.701 -0.126 -0.579 -0.279 -0.336 0.083 RESID 61 (M): -0.490 -0.065 0.129 -0.158 -0.519 -0.020 RESID 62 (Y): -2.020 -0.041 -0.338 -0.492 -0.069 0.303 RESID 63 (K): -0.170 0.053 0.533 0.296 -0.286 -0.006 RESID 64 (D): -1.295 0.041 0.537 -0.112 -0.509 0.004 RESID 65 (A): 0.478 -0.084 5.857 0.585 -1.544 0.019 RESID 66 (P): ----- -0.402 ----- 1.209 0.208 ----- RESID 67 (N): ----- -0.325 ----- 4.484 1.947 ----- RESID 68 (A): ----- 0.375 1.753 0.765 1.332 ----- RESID 69 (V): -0.795 0.150 1.124 -0.513 -0.445 -0.048 RESID 70 (M): 0.714 0.405 0.452 -2.524 -0.428 0.274 RESID 71 (E): 0.076 0.314 0.706 0.260 0.731 0.504 RESID 72 (Q): -0.741 0.083 0.092 -0.125 -0.261 -0.069 RESID 73 (L): 1.470 0.066 -0.389 0.649 -0.266 0.667 RESID 74 (L): -0.044 0.078 0.088 -0.727 -0.280 1.005 RESID 75 (E): 1.162 -0.048 0.516 0.147 -0.446 0.013 RESID 76 (E): 0.391 -0.023 1.075 0.447 0.386 -0.020 RESID 77 (I): 1.239 0.065 -0.859 -0.227 -0.774 1.298 RESID 78 (E): 2.013 0.093 0.520 -0.098 0.254 0.343 RESID 79 (K): -0.674 -0.110 0.731 0.974 0.660 -0.277 RESID 80 (L): 0.891 -0.143 -0.072 0.830 0.022 0.504 RESID 81 (L): -0.805 0.060 -0.173 -0.412 0.362 0.129 RESID 82 (K): -0.360 0.124 0.725 -0.433 -0.089 -0.099 RESID 83 (K): 1.606 0.122 0.664 -1.033 -0.468 0.037 RESID 84 (A): 2.612 -0.254 1.309 0.596 -1.806 0.475 RESID 85 (G): -1.173 ----- 0.407 1.145 ----- 0.498 RESID 86 (S): -5.534 0.076 -0.603 0.262 1.507 -0.512 RESID 87 (L): 2.124 0.423 0.925 -1.245 1.602 -0.088 RESID 88 (V): 4.631 -0.057 -1.000 0.207 0.678 0.159 RESID 89 (P): ----- -0.219 0.693 0.957 -0.516 ----- RESID 90 (R): 1.122 0.095 0.483 0.203 0.587 0.042 RESID 91 (G): -4.524 ----- 0.831 0.614 ----- 0.176 RESID 92 (S): 0.643 0.346 0.771 -0.340 0.148 0.231 RESID 93 (Y): -1.257 -0.007 0.145 0.503 0.024 -0.176 RESID 94 (L): -6.043 -0.345 0.523 0.677 0.087 -0.505 RESID 95 (E): -4.216 -0.224 0.569 0.297 1.620 -0.870 RESID 96 (H): -3.998 -0.053 -0.885 -0.112 -0.119 -0.380 RESID 97 (H): 6.473 ----- 5.244 2.822 3.711 0.100 DATA CS_STAT_INFO N RMS: 1.912 ppm Count: 90 Average Difference: 0.191 +/- 1.913 ppm DATA CS_STAT_INFO HA RMS: 0.168 ppm Count: 99 Average Difference: 0.005 +/- 0.169 ppm DATA CS_STAT_INFO C RMS: 1.047 ppm Count: 94 Average Difference: -0.239 +/- 1.025 ppm DATA CS_STAT_INFO CA RMS: 0.893 ppm Count: 96 Average Difference: -0.151 +/- 0.884 ppm DATA CS_STAT_INFO CB RMS: 0.804 ppm Count: 92 Average Difference: -0.060 +/- 0.806 ppm DATA CS_STAT_INFO HN RMS: 0.384 ppm Count: 90 Average Difference: -0.170 +/- 0.347 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.316 4.316 4.554 -0.238 RESID 2 (Q): C 177.028 177.028 175.109 1.919 RESID 2 (Q): CA 56.800 56.800 56.482 0.318 RESID 2 (Q): CB 28.884 28.884 29.711 -0.827 RESID 3 (E): N 123.654 123.654 124.549 -0.895 RESID 3 (E): HA 4.077 4.077 4.075 0.002 RESID 3 (E): C 177.945 177.945 175.750 2.195 RESID 3 (E): CA 59.110 59.110 56.781 2.329 RESID 3 (E): CB 29.343 29.343 30.227 -0.884 RESID 3 (E): H 8.995 8.995 8.672 0.323 RESID 4 (E): N 119.237 119.237 119.749 -0.512 RESID 4 (E): HA 4.069 4.069 4.057 0.012 RESID 4 (E): C 178.815 178.815 176.068 2.747 RESID 4 (E): CA 59.152 59.152 57.418 1.734 RESID 4 (E): CB 29.218 29.218 29.084 0.134 RESID 4 (E): H 8.837 8.837 8.551 0.286 RESID 5 (R): N 120.052 120.052 117.723 2.329 RESID 5 (R): HA 3.951 3.951 4.068 -0.117 RESID 5 (R): C 177.324 177.324 177.930 -0.606 RESID 5 (R): CA 59.241 59.241 58.524 0.717 RESID 5 (R): CB 29.981 29.981 30.031 -0.050 RESID 5 (R): H 7.884 7.884 8.155 -0.271 RESID 6 (K): N 119.327 119.327 119.069 0.258 RESID 6 (K): HA 3.980 3.980 4.174 -0.194 RESID 6 (K): C 178.939 178.939 178.832 0.107 RESID 6 (K): CA 59.332 59.332 58.550 0.782 RESID 6 (K): CB 32.154 32.154 31.683 0.471 RESID 6 (K): H 7.998 7.998 8.389 -0.391 RESID 7 (K): N 117.908 117.908 120.454 -2.546 RESID 7 (K): HA 4.096 4.096 4.071 0.025 RESID 7 (K): C 179.332 179.332 178.943 0.389 RESID 7 (K): CA 58.767 58.767 58.528 0.239 RESID 7 (K): CB 32.297 32.297 31.598 0.699 RESID 7 (K): H 7.917 7.917 8.045 -0.128 RESID 8 (L): N 120.724 120.724 120.430 0.294 RESID 8 (L): HA 4.049 4.049 4.013 0.036 RESID 8 (L): C 178.490 178.490 178.051 0.439 RESID 8 (L): CA 57.689 57.689 58.144 -0.455 RESID 8 (L): CB 41.605 41.605 41.970 -0.365 RESID 8 (L): H 7.686 7.686 7.841 -0.155 RESID 9 (L): N 118.886 118.886 115.232 3.654 RESID 9 (L): HA 3.938 3.938 4.116 -0.178 RESID 9 (L): C 178.981 178.981 178.714 0.267 RESID 9 (L): CA 57.958 57.958 57.622 0.336 RESID 9 (L): CB 40.842 40.842 40.883 -0.041 RESID 9 (L): H 8.158 8.158 7.618 0.540 RESID 10 (E): N 119.000 119.000 120.917 -1.917 RESID 10 (E): HA 4.052 4.052 3.926 0.126 RESID 10 (E): C 179.601 179.601 178.296 1.305 RESID 10 (E): CA 59.278 59.278 59.461 -0.182 RESID 10 (E): CB 29.286 29.286 29.602 -0.316 RESID 10 (E): H 8.069 8.069 8.357 -0.288 RESID 11 (K): N 119.446 119.446 119.818 -0.372 RESID 11 (K): HA 4.083 4.083 4.123 -0.040 RESID 11 (K): C 178.971 178.971 178.736 0.235 RESID 11 (K): CA 58.772 58.772 58.563 0.209 RESID 11 (K): CB 31.996 31.996 32.203 -0.207 RESID 11 (K): H 7.676 7.676 7.760 -0.084 RESID 12 (L): N 120.017 120.017 120.578 -0.561 RESID 12 (L): HA 3.884 3.884 3.904 -0.020 RESID 12 (L): C 177.977 177.977 178.464 -0.487 RESID 12 (L): CA 57.725 57.725 58.294 -0.569 RESID 12 (L): CB 41.577 41.577 41.831 -0.254 RESID 12 (L): H 8.378 8.378 7.831 0.547 RESID 13 (E): N 117.914 117.914 117.993 -0.079 RESID 13 (E): HA 3.696 3.696 3.797 -0.101 RESID 13 (E): C 177.934 177.934 178.970 -1.036 RESID 13 (E): CA 60.116 60.116 59.798 0.318 RESID 13 (E): CB 29.398 29.398 29.144 0.254 RESID 13 (E): H 8.458 8.458 8.143 0.315 RESID 14 (K): N 117.629 117.629 118.297 -0.668 RESID 14 (K): HA 4.135 4.135 4.057 0.078 RESID 14 (K): C 179.227 179.227 179.216 0.011 RESID 14 (K): CA 58.866 58.866 58.657 0.209 RESID 14 (K): CB 32.127 32.127 31.841 0.286 RESID 14 (K): H 7.365 7.365 7.930 -0.565 RESID 15 (I): N 119.583 119.583 120.140 -0.557 RESID 15 (I): HA 3.777 3.777 3.902 -0.125 RESID 15 (I): C 178.009 178.009 178.517 -0.508 RESID 15 (I): CA 64.889 64.889 64.966 -0.077 RESID 15 (I): CB 38.200 38.200 37.805 0.395 RESID 15 (I): H 7.726 7.726 7.529 0.198 RESID 16 (L): N 118.601 118.601 119.900 -1.299 RESID 16 (L): HA 3.853 3.853 3.893 -0.040 RESID 16 (L): C 179.729 179.729 178.879 0.850 RESID 16 (L): CA 57.842 57.842 58.403 -0.561 RESID 16 (L): CB 40.637 40.637 40.744 -0.107 RESID 16 (L): H 8.372 8.372 7.912 0.460 RESID 17 (D): N 120.008 120.008 120.316 -0.308 RESID 17 (D): HA 4.336 4.336 4.432 -0.096 RESID 17 (D): C 178.148 178.148 179.138 -0.990 RESID 17 (D): CA 57.289 57.289 57.813 -0.524 RESID 17 (D): CB 40.268 40.268 40.650 -0.382 RESID 17 (D): H 8.192 8.192 8.202 -0.010 RESID 18 (E): N 119.362 119.362 119.738 -0.376 RESID 18 (E): HA 4.151 4.151 4.205 -0.054 RESID 18 (E): C 179.653 179.653 178.834 0.819 RESID 18 (E): CA 59.255 59.255 58.654 0.601 RESID 18 (E): CB 29.200 29.200 29.808 -0.608 RESID 18 (E): H 7.860 7.860 7.789 0.071 RESID 19 (V): N 118.483 118.483 118.691 -0.208 RESID 19 (V): HA 3.826 3.826 3.742 0.084 RESID 19 (V): C 177.496 177.496 177.895 -0.399 RESID 19 (V): CA 64.897 64.897 66.483 -1.586 RESID 19 (V): CB 31.809 31.809 32.030 -0.221 RESID 19 (V): H 8.416 8.416 7.884 0.532 RESID 20 (T): N 112.904 112.904 113.725 -0.821 RESID 20 (T): HA 3.856 3.856 4.059 -0.203 RESID 20 (T): C 175.894 175.894 175.885 0.009 RESID 20 (T): CA 65.696 65.696 65.418 0.278 RESID 20 (T): CB 68.587 68.587 68.826 -0.239 RESID 20 (T): H 7.985 7.985 7.898 0.087 RESID 21 (D): N 120.510 120.510 121.870 -1.360 RESID 21 (D): HA 4.443 4.443 4.607 -0.164 RESID 21 (D): C 177.358 177.358 175.673 1.685 RESID 21 (D): CA 56.368 56.368 54.363 2.005 RESID 21 (D): CB 40.873 40.873 39.867 1.006 RESID 21 (D): H 7.935 7.935 7.936 -0.001 RESID 22 (G): N 106.730 106.730 109.958 -3.228 RESID 22 (G): C 174.004 174.004 173.345 0.659 RESID 22 (G): CA 44.827 44.827 45.068 -0.241 RESID 22 (G): H 7.939 7.939 7.676 0.263 RESID 23 (A): N 124.286 124.286 124.289 -0.003 RESID 23 (A): HA 4.508 4.508 4.500 0.008 RESID 23 (A): C 174.921 174.921 175.868 -0.947 RESID 23 (A): CA 50.351 50.351 50.594 -0.243 RESID 23 (A): CB 17.504 17.504 18.563 -1.059 RESID 23 (A): H 7.531 7.531 7.580 -0.049 RESID 24 (P): HA 4.563 4.563 4.549 0.014 RESID 24 (P): C 177.571 177.571 176.631 0.940 RESID 24 (P): CA 62.490 62.490 63.044 -0.554 RESID 24 (P): CB 32.098 32.098 31.660 0.438 RESID 25 (D): N 122.828 122.828 118.174 4.654 RESID 25 (D): HA 4.255 4.255 4.151 0.104 RESID 25 (D): C 178.298 178.298 177.832 0.466 RESID 25 (D): CA 58.063 58.063 57.946 0.117 RESID 25 (D): CB 40.517 40.517 39.611 0.906 RESID 25 (D): H 8.779 8.779 8.609 0.170 RESID 26 (E): N 117.055 117.055 120.240 -3.185 RESID 26 (E): HA 4.135 4.135 3.956 0.179 RESID 26 (E): C 177.454 177.454 178.109 -0.655 RESID 26 (E): CA 59.224 59.224 58.875 0.349 RESID 26 (E): CB 28.554 28.554 29.439 -0.885 RESID 26 (E): H 9.324 9.324 8.308 1.016 RESID 27 (A): N 120.789 120.789 119.080 1.709 RESID 27 (A): HA 4.411 4.411 4.553 -0.142 RESID 27 (A): C 178.065 178.065 178.326 -0.261 RESID 27 (A): CA 52.879 52.879 51.914 0.965 RESID 27 (A): CB 19.896 19.896 18.718 1.178 RESID 27 (A): H 7.474 7.474 8.216 -0.742 RESID 28 (R): N 118.872 118.872 120.861 -1.989 RESID 28 (R): HA 3.675 3.675 3.982 -0.307 RESID 28 (R): C 177.550 177.550 177.700 -0.150 RESID 28 (R): CA 60.602 60.602 59.898 0.704 RESID 28 (R): CB 29.544 29.544 30.232 -0.688 RESID 28 (R): H 7.803 7.803 7.768 0.035 RESID 29 (E): N 117.512 117.512 118.021 -0.509 RESID 29 (E): HA 4.042 4.042 4.181 -0.139 RESID 29 (E): C 179.122 179.122 179.203 -0.081 RESID 29 (E): CA 59.607 59.607 59.092 0.515 RESID 29 (E): CB 29.241 29.241 28.672 0.569 RESID 29 (E): H 8.490 8.490 8.421 0.069 RESID 30 (R): N 119.240 119.240 119.061 0.179 RESID 30 (R): HA 4.134 4.134 4.185 -0.051 RESID 30 (R): C 179.248 179.248 178.924 0.324 RESID 30 (R): CA 58.829 58.829 57.951 0.878 RESID 30 (R): CB 29.865 29.865 29.510 0.355 RESID 30 (R): H 7.789 7.789 7.389 0.400 RESID 31 (I): N 120.920 120.920 121.150 -0.230 RESID 31 (I): HA 3.738 3.738 3.869 -0.131 RESID 31 (I): C 177.089 177.089 178.361 -1.272 RESID 31 (I): CA 63.818 63.818 65.633 -1.815 RESID 31 (I): CB 37.085 37.085 37.890 -0.805 RESID 31 (I): H 8.256 8.256 7.805 0.451 RESID 32 (E): N 120.281 120.281 119.637 0.644 RESID 32 (E): HA 3.936 3.936 3.989 -0.053 RESID 32 (E): C 179.429 179.429 178.950 0.479 RESID 32 (E): CA 59.559 59.559 59.637 -0.078 RESID 32 (E): CB 29.403 29.403 29.373 0.030 RESID 32 (E): H 8.697 8.697 8.397 0.300 RESID 33 (K): N 119.737 119.737 120.282 -0.545 RESID 33 (K): HA 4.058 4.058 4.107 -0.049 RESID 33 (K): C 178.159 178.159 178.915 -0.756 RESID 33 (K): CA 59.411 59.411 58.691 0.720 RESID 33 (K): CB 32.050 32.050 32.171 -0.121 RESID 33 (K): H 7.764 7.764 7.827 -0.063 RESID 34 (L): N 120.133 120.133 120.219 -0.086 RESID 34 (L): HA 4.232 4.232 4.423 -0.191 RESID 34 (L): C 178.629 178.629 178.753 -0.124 RESID 34 (L): CA 57.507 57.507 57.472 0.035 RESID 34 (L): CB 41.797 41.797 41.730 0.067 RESID 34 (L): H 7.790 7.790 7.989 -0.199 RESID 35 (A): N 119.492 119.492 121.588 -2.096 RESID 35 (A): HA 3.768 3.768 3.800 -0.032 RESID 35 (A): C 179.297 179.297 179.600 -0.303 RESID 35 (A): CA 55.023 55.023 55.286 -0.263 RESID 35 (A): CB 18.191 18.191 18.067 0.124 RESID 35 (A): H 8.634 8.634 8.292 0.342 RESID 36 (K): N 118.470 118.470 118.896 -0.426 RESID 36 (K): HA 3.931 3.931 3.940 -0.009 RESID 36 (K): C 178.223 178.223 178.967 -0.744 RESID 36 (K): CA 59.195 59.195 59.880 -0.685 RESID 36 (K): CB 32.055 32.055 32.211 -0.155 RESID 36 (K): H 7.704 7.704 7.659 0.045 RESID 37 (D): N 120.075 120.075 119.266 0.809 RESID 37 (D): HA 4.403 4.403 4.420 -0.017 RESID 37 (D): C 179.334 179.334 178.499 0.835 RESID 37 (D): CA 57.181 57.181 57.318 -0.137 RESID 37 (D): CB 39.977 39.977 40.747 -0.770 RESID 37 (D): H 8.203 8.203 7.707 0.496 RESID 38 (V): N 118.202 118.202 120.063 -1.861 RESID 38 (V): HA 3.623 3.623 3.618 0.005 RESID 38 (V): C 177.017 177.017 177.680 -0.663 RESID 38 (V): CA 65.668 65.668 66.049 -0.381 RESID 38 (V): CB 31.237 31.237 30.983 0.254 RESID 38 (V): H 8.215 8.215 8.096 0.119 RESID 39 (K): N 119.236 119.236 119.215 0.021 RESID 39 (K): HA 3.810 3.810 3.944 -0.134 RESID 39 (K): C 178.575 178.575 179.189 -0.614 RESID 39 (K): CA 59.713 59.713 59.096 0.617 RESID 39 (K): CB 32.091 32.091 31.490 0.601 RESID 39 (K): H 7.780 7.780 7.799 -0.019 RESID 40 (D): N 118.227 118.227 119.017 -0.790 RESID 40 (D): HA 4.452 4.452 4.370 0.082 RESID 40 (D): C 178.137 178.137 178.237 -0.100 RESID 40 (D): CA 56.423 56.423 57.472 -1.050 RESID 40 (D): CB 40.410 40.410 41.066 -0.656 RESID 40 (D): H 8.273 8.273 7.745 0.528 RESID 41 (E): N 119.896 119.896 118.108 1.788 RESID 41 (E): HA 4.231 4.231 4.194 0.037 RESID 41 (E): C 177.849 177.849 178.761 -0.912 RESID 41 (E): CA 57.385 57.385 57.981 -0.596 RESID 41 (E): CB 29.731 29.731 29.663 0.068 RESID 41 (E): H 7.875 7.875 7.610 0.265 RESID 42 (L): N 119.906 119.906 118.587 1.319 RESID 42 (L): HA 4.124 4.124 4.005 0.119 RESID 42 (L): C 178.276 178.276 177.890 0.386 RESID 42 (L): CA 56.713 56.713 56.732 -0.019 RESID 42 (L): CB 42.148 42.148 41.816 0.332 RESID 42 (L): H 7.952 7.952 8.026 -0.074 RESID 43 (E): N 117.735 117.735 118.364 -0.629 RESID 43 (E): HA 4.135 4.135 4.017 0.118 RESID 43 (E): C 177.582 177.582 177.346 0.236 RESID 43 (E): CA 58.804 58.804 58.808 -0.004 RESID 43 (E): CB 29.571 29.571 30.263 -0.692 RESID 43 (E): H 8.020 8.020 7.515 0.505 RESID 44 (E): N 116.308 116.308 115.724 0.584 RESID 44 (E): HA 4.416 4.416 4.521 -0.105 RESID 44 (E): C 177.133 177.133 176.371 0.762 RESID 44 (E): CA 56.448 56.448 55.844 0.604 RESID 44 (E): CB 31.114 31.114 31.099 0.015 RESID 44 (E): H 8.128 8.128 8.090 0.038 RESID 45 (G): N 109.450 109.450 109.556 -0.106 RESID 45 (G): C 173.685 173.685 173.366 0.319 RESID 45 (G): CA 45.374 45.374 44.212 1.162 RESID 45 (G): H 8.156 8.156 7.495 0.661 RESID 46 (D): N 120.995 120.995 120.403 0.592 RESID 46 (D): HA 4.688 4.688 4.649 0.039 RESID 46 (D): C 176.375 176.375 175.672 0.703 RESID 46 (D): CA 53.625 53.625 53.607 0.018 RESID 46 (D): CB 41.207 41.207 41.292 -0.085 RESID 46 (D): H 8.467 8.467 8.208 0.259 RESID 47 (A): N 124.626 124.626 129.097 -4.471 RESID 47 (A): HA 4.123 4.123 4.111 0.012 RESID 47 (A): C 178.084 178.084 178.578 -0.494 RESID 47 (A): CA 53.941 53.941 54.622 -0.681 RESID 47 (A): CB 18.984 18.984 19.113 -0.129 RESID 47 (A): H 8.483 8.483 8.519 -0.036 RESID 48 (K): N 118.214 118.214 119.587 -1.373 RESID 48 (K): HA 3.801 3.801 4.003 -0.202 RESID 48 (K): C 177.582 177.582 178.299 -0.717 RESID 48 (K): CA 60.112 60.112 58.977 1.135 RESID 48 (K): CB 32.160 32.160 32.116 0.044 RESID 48 (K): H 8.349 8.349 8.025 0.324 RESID 49 (N): N 116.387 116.387 117.912 -1.525 RESID 49 (N): HA 4.508 4.508 4.746 -0.238 RESID 49 (N): C 177.753 177.753 177.542 0.211 RESID 49 (N): CA 55.981 55.981 55.867 0.114 RESID 49 (N): CB 38.365 38.365 38.547 -0.182 RESID 49 (N): H 8.184 8.184 8.344 -0.160 RESID 50 (M): N 118.627 118.627 117.966 0.661 RESID 50 (M): HA 4.335 4.335 4.359 -0.024 RESID 50 (M): C 178.683 178.683 178.677 0.006 RESID 50 (M): CA 57.203 57.203 57.054 0.149 RESID 50 (M): CB 32.289 32.289 31.914 0.375 RESID 50 (M): H 8.189 8.189 7.506 0.683 RESID 51 (I): N 120.778 120.778 120.951 -0.173 RESID 51 (I): HA 3.693 3.693 3.699 -0.006 RESID 51 (I): C 177.667 177.667 177.855 -0.188 RESID 51 (I): CA 65.364 65.364 65.576 -0.213 RESID 51 (I): CB 37.284 37.284 37.463 -0.179 RESID 51 (I): H 8.475 8.475 7.841 0.634 RESID 52 (E): N 120.715 120.715 119.686 1.029 RESID 52 (E): HA 3.839 3.839 4.022 -0.183 RESID 52 (E): C 178.201 178.201 179.236 -1.035 RESID 52 (E): CA 60.127 60.127 59.558 0.569 RESID 52 (E): CB 29.246 29.246 29.087 0.159 RESID 52 (E): H 8.372 8.372 8.432 -0.060 RESID 53 (K): N 118.426 118.426 118.791 -0.365 RESID 53 (K): HA 4.130 4.130 4.240 -0.110 RESID 53 (K): C 179.163 179.163 178.889 0.274 RESID 53 (K): CA 59.087 59.087 57.536 1.551 RESID 53 (K): CB 32.150 32.150 32.052 0.098 RESID 53 (K): H 7.766 7.766 7.615 0.151 RESID 54 (F): N 120.522 120.522 122.064 -1.542 RESID 54 (F): HA 4.102 4.102 4.216 -0.114 RESID 54 (F): C 176.920 176.920 176.996 -0.076 RESID 54 (F): CA 61.537 61.537 61.544 -0.007 RESID 54 (F): CB 39.412 39.412 39.164 0.248 RESID 54 (F): H 7.990 7.990 8.261 -0.271 RESID 55 (R): N 120.870 120.870 119.520 1.350 RESID 55 (R): HA 3.826 3.826 3.968 -0.142 RESID 55 (R): C 178.383 178.383 178.187 0.196 RESID 55 (R): CA 59.960 59.960 58.351 1.609 RESID 55 (R): CB 32.115 32.115 29.439 2.676 RESID 55 (R): H 8.774 8.774 8.348 0.426 RESID 56 (D): N 119.776 119.776 119.207 0.569 RESID 56 (D): HA 4.327 4.327 4.381 -0.054 RESID 56 (D): C 179.398 179.398 178.184 1.214 RESID 56 (D): CA 57.556 57.556 57.659 -0.103 RESID 56 (D): CB 39.817 39.817 40.888 -1.071 RESID 56 (D): H 8.491 8.491 8.057 0.434 RESID 57 (E): N 120.418 120.418 119.688 0.730 RESID 57 (E): HA 4.053 4.053 3.990 0.063 RESID 57 (E): C 179.708 179.708 178.843 0.865 RESID 57 (E): CA 58.894 58.894 59.122 -0.228 RESID 57 (E): CB 29.376 29.376 29.679 -0.303 RESID 57 (E): H 7.894 7.894 7.751 0.143 RESID 58 (M): N 119.674 119.674 118.149 1.525 RESID 58 (M): HA 4.090 4.090 3.953 0.137 RESID 58 (M): C 178.137 178.137 178.753 -0.616 RESID 58 (M): CA 58.568 58.568 59.310 -0.742 RESID 58 (M): CB 31.846 31.846 32.462 -0.616 RESID 58 (M): H 8.352 8.352 7.920 0.432 RESID 59 (E): N 119.770 119.770 118.988 0.782 RESID 59 (E): HA 3.950 3.950 3.979 -0.029 RESID 59 (E): C 178.939 178.939 178.772 0.167 RESID 59 (E): CA 59.744 59.744 59.704 0.040 RESID 59 (E): CB 29.177 29.177 29.444 -0.267 RESID 59 (E): H 8.717 8.717 7.802 0.915 RESID 60 (Q): N 117.895 117.895 119.679 -1.784 RESID 60 (Q): HA 3.971 3.971 4.081 -0.110 RESID 60 (Q): C 178.052 178.052 178.765 -0.713 RESID 60 (Q): CA 58.254 58.254 58.775 -0.521 RESID 60 (Q): CB 28.118 28.118 28.599 -0.482 RESID 60 (Q): H 7.613 7.613 7.491 0.122 RESID 61 (M): N 118.464 118.464 116.471 1.993 RESID 61 (M): HA 4.080 4.080 4.356 -0.276 RESID 61 (M): C 178.545 178.545 178.138 0.407 RESID 61 (M): CA 58.972 58.972 57.534 1.438 RESID 61 (M): CB 32.309 32.309 31.731 0.578 RESID 61 (M): H 7.943 7.943 7.767 0.176 RESID 62 (Y): N 119.118 119.118 124.317 -5.199 RESID 62 (Y): HA 4.160 4.160 4.326 -0.166 RESID 62 (Y): C 176.118 176.118 177.191 -1.073 RESID 62 (Y): CA 60.251 60.251 61.709 -1.458 RESID 62 (Y): CB 38.389 38.389 38.223 0.166 RESID 62 (Y): H 8.313 8.313 8.071 0.242 RESID 63 (K): N 117.899 117.899 117.655 0.244 RESID 63 (K): HA 3.796 3.796 3.840 -0.044 RESID 63 (K): C 178.470 178.470 177.943 0.527 RESID 63 (K): CA 58.802 58.802 58.173 0.629 RESID 63 (K): CB 32.018 32.018 31.808 0.210 RESID 63 (K): H 7.806 7.806 7.869 -0.063 RESID 64 (D): N 116.931 116.931 119.187 -2.256 RESID 64 (D): HA 4.485 4.485 4.496 -0.011 RESID 64 (D): C 176.460 176.460 176.055 0.405 RESID 64 (D): CA 55.640 55.640 55.463 0.177 RESID 64 (D): CB 41.196 41.196 41.721 -0.525 RESID 64 (D): H 7.771 7.771 7.643 0.128 RESID 65 (A): N 121.417 121.417 121.759 -0.342 RESID 65 (A): HA 4.592 4.592 4.705 -0.113 RESID 65 (A): C 180.460 180.460 174.634 5.826 RESID 65 (A): CA 50.223 50.223 49.348 0.875 RESID 65 (A): CB 18.275 18.275 19.475 -1.200 RESID 65 (A): H 7.536 7.536 7.652 -0.116 RESID 66 (P): HA 3.972 3.972 3.842 0.130 RESID 66 (P): CA 64.059 64.059 62.254 1.805 RESID 66 (P): CB 31.377 31.377 31.317 0.061 RESID 67 (N): HA 4.450 4.450 4.921 -0.471 RESID 67 (N): CA 56.342 56.342 52.395 3.947 RESID 67 (N): CB 40.583 40.583 42.001 -1.418 RESID 68 (A): HA 4.287 4.287 4.133 0.154 RESID 68 (A): C 180.039 180.039 178.545 1.494 RESID 68 (A): CA 54.958 54.958 54.979 -0.021 RESID 68 (A): CB 18.837 18.837 18.792 0.045 RESID 69 (V): N 119.699 119.699 118.976 0.723 RESID 69 (V): HA 3.809 3.809 3.707 0.102 RESID 69 (V): C 178.578 178.578 178.242 0.336 RESID 69 (V): CA 65.910 65.910 65.920 -0.010 RESID 69 (V): CB 31.321 31.321 31.051 0.270 RESID 69 (V): H 7.968 7.968 7.915 0.053 RESID 70 (M): N 119.158 119.158 118.970 0.188 RESID 70 (M): HA 4.411 4.411 3.989 0.422 RESID 70 (M): C 177.858 177.858 177.830 0.028 RESID 70 (M): CA 56.540 56.540 58.989 -2.449 RESID 70 (M): CB 31.927 31.927 32.274 -0.347 RESID 70 (M): H 8.195 8.195 8.292 -0.097 RESID 71 (E): N 119.109 119.109 118.952 0.157 RESID 71 (E): HA 3.522 3.522 3.362 0.160 RESID 71 (E): C 178.949 178.949 178.719 0.230 RESID 71 (E): CA 59.801 59.801 59.984 -0.183 RESID 71 (E): CB 29.687 29.687 29.102 0.585 RESID 71 (E): H 8.122 8.122 8.126 -0.004 RESID 72 (Q): N 118.471 118.471 118.087 0.384 RESID 72 (Q): HA 4.122 4.122 4.024 0.098 RESID 72 (Q): C 178.597 178.597 178.596 0.001 RESID 72 (Q): CA 58.515 58.515 58.434 0.081 RESID 72 (Q): CB 28.111 28.111 28.437 -0.326 RESID 72 (Q): H 7.662 7.662 7.622 0.040 RESID 73 (L): N 120.880 120.880 119.607 1.273 RESID 73 (L): HA 4.044 4.044 4.155 -0.111 RESID 73 (L): C 178.992 178.992 178.883 0.109 RESID 73 (L): CA 58.047 58.047 56.485 1.562 RESID 73 (L): CB 41.377 41.377 40.632 0.745 RESID 73 (L): H 8.170 8.170 7.478 0.692 RESID 74 (L): N 119.628 119.628 120.187 -0.559 RESID 74 (L): HA 3.952 3.952 3.845 0.107 RESID 74 (L): C 179.088 179.088 178.769 0.319 RESID 74 (L): CA 57.774 57.774 59.121 -1.347 RESID 74 (L): CB 41.067 41.067 41.282 -0.215 RESID 74 (L): H 8.396 8.396 7.861 0.535 RESID 75 (E): N 119.588 119.588 117.298 2.290 RESID 75 (E): HA 4.045 4.045 4.004 0.041 RESID 75 (E): C 179.772 179.772 178.911 0.861 RESID 75 (E): CA 59.261 59.261 58.891 0.370 RESID 75 (E): CB 28.867 28.867 28.617 0.250 RESID 75 (E): H 7.622 7.622 7.691 -0.069 RESID 76 (E): N 118.750 118.750 119.841 -1.091 RESID 76 (E): HA 4.089 4.089 4.066 0.023 RESID 76 (E): C 180.103 180.103 179.103 1.000 RESID 76 (E): CA 59.109 59.109 58.974 0.135 RESID 76 (E): CB 29.365 29.365 29.382 -0.017 RESID 76 (E): H 8.127 8.127 7.591 0.536 RESID 77 (I): N 121.044 121.044 119.523 1.521 RESID 77 (I): HA 3.824 3.824 3.760 0.064 RESID 77 (I): C 177.219 177.219 178.063 -0.844 RESID 77 (I): CA 64.546 64.546 65.024 -0.478 RESID 77 (I): CB 37.147 37.147 38.024 -0.877 RESID 77 (I): H 8.715 8.715 7.822 0.893 RESID 78 (E): N 121.847 121.847 119.995 1.852 RESID 78 (E): HA 4.042 4.042 3.961 0.081 RESID 78 (E): C 179.644 179.644 178.712 0.932 RESID 78 (E): CA 59.486 59.486 59.453 0.033 RESID 78 (E): CB 28.986 28.986 29.339 -0.353 RESID 78 (E): H 8.161 8.161 7.997 0.164 RESID 79 (K): N 118.842 118.842 119.049 -0.207 RESID 79 (K): HA 3.962 3.962 4.040 -0.078 RESID 79 (K): C 179.729 179.729 178.870 0.859 RESID 79 (K): CA 59.741 59.741 59.343 0.398 RESID 79 (K): CB 32.430 32.430 32.169 0.261 RESID 79 (K): H 7.756 7.756 7.548 0.208 RESID 80 (L): N 120.440 120.440 119.394 1.046 RESID 80 (L): HA 4.053 4.053 4.108 -0.055 RESID 80 (L): C 178.939 178.939 179.418 -0.479 RESID 80 (L): CA 57.955 57.955 57.378 0.577 RESID 80 (L): CB 41.676 41.676 40.786 0.890 RESID 80 (L): H 7.805 7.805 7.593 0.212 RESID 81 (L): N 119.519 119.519 120.002 -0.483 RESID 81 (L): HA 3.955 3.955 3.898 0.057 RESID 81 (L): C 179.366 179.366 178.840 0.526 RESID 81 (L): CA 57.776 57.776 58.284 -0.508 RESID 81 (L): CB 41.617 41.617 41.080 0.538 RESID 81 (L): H 8.423 8.423 7.519 0.904 RESID 82 (K): N 119.070 119.070 118.335 0.735 RESID 82 (K): HA 4.131 4.131 4.079 0.052 RESID 82 (K): C 179.237 179.237 178.926 0.311 RESID 82 (K): CA 58.872 58.872 58.392 0.480 RESID 82 (K): CB 32.212 32.212 32.300 -0.088 RESID 82 (K): H 7.804 7.804 7.461 0.343 RESID 83 (K): N 119.647 119.647 116.889 2.758 RESID 83 (K): HA 4.241 4.241 4.158 0.083 RESID 83 (K): C 178.234 178.234 177.113 1.121 RESID 83 (K): CA 57.328 57.328 57.928 -0.600 RESID 83 (K): CB 32.189 32.189 33.118 -0.929 RESID 83 (K): H 7.737 7.737 8.053 -0.316 RESID 84 (A): N 122.121 122.121 122.882 -0.761 RESID 84 (A): HA 4.070 4.070 4.336 -0.266 RESID 84 (A): C 179.003 179.003 176.545 2.458 RESID 84 (A): CA 53.922 53.922 52.394 1.528 RESID 84 (A): CB 18.175 18.175 18.908 -0.733 RESID 84 (A): H 8.259 8.259 7.593 0.666 RESID 85 (G): N 105.518 105.518 110.700 -5.182 RESID 85 (G): C 174.759 174.759 173.180 1.579 RESID 85 (G): CA 45.737 45.737 44.574 1.163 RESID 85 (G): H 8.191 8.191 8.196 -0.005 RESID 86 (S): N 114.680 114.680 116.581 -1.901 RESID 86 (S): HA 4.512 4.512 4.702 -0.190 RESID 86 (S): C 174.452 174.452 175.456 -1.004 RESID 86 (S): CA 58.641 58.641 57.590 1.051 RESID 86 (S): CB 63.751 63.751 64.161 -0.410 RESID 86 (S): H 7.884 7.884 8.347 -0.463 RESID 87 (L): N 122.300 122.300 121.735 0.565 RESID 87 (L): HA 4.332 4.332 4.487 -0.155 RESID 87 (L): C 176.845 176.845 176.804 0.041 RESID 87 (L): CA 54.992 54.992 54.566 0.426 RESID 87 (L): CB 41.924 41.924 41.710 0.214 RESID 87 (L): H 7.806 7.806 8.226 -0.420 RESID 88 (V): N 120.869 120.869 117.316 3.553 RESID 88 (V): HA 4.387 4.387 4.152 0.235 RESID 88 (V): C 174.367 174.367 175.112 -0.745 RESID 88 (V): CA 59.756 59.756 60.267 -0.511 RESID 88 (V): CB 32.378 32.378 31.126 1.252 RESID 88 (V): H 7.849 7.849 7.570 0.279 RESID 89 (P): HA 4.412 4.412 4.545 -0.133 RESID 89 (P): C 176.898 176.898 176.608 0.290 RESID 89 (P): CA 62.929 62.929 62.984 -0.055 RESID 89 (P): CB 31.926 31.926 31.924 0.002 RESID 90 (R): N 121.893 121.893 120.699 1.194 RESID 90 (R): HA 4.291 4.291 4.055 0.236 RESID 90 (R): C 177.081 177.081 176.341 0.740 RESID 90 (R): CA 56.325 56.325 56.201 0.124 RESID 90 (R): CB 30.554 30.554 29.327 1.227 RESID 90 (R): H 8.528 8.528 8.606 -0.078 RESID 91 (G): N 109.932 109.932 107.875 2.057 RESID 91 (G): C 174.324 174.324 174.546 -0.222 RESID 91 (G): CA 45.293 45.293 44.529 0.764 RESID 91 (G): H 8.551 8.551 8.336 0.215 RESID 92 (S): N 115.612 115.612 114.783 0.829 RESID 92 (S): HA 4.407 4.407 4.317 0.090 RESID 92 (S): C 174.463 174.463 174.760 -0.297 RESID 92 (S): CA 58.310 58.310 58.972 -0.662 RESID 92 (S): CB 63.616 63.616 63.381 0.235 RESID 92 (S): H 8.183 8.183 8.279 -0.096 RESID 93 (Y): N 122.140 122.140 121.665 0.475 RESID 93 (Y): HA 4.506 4.506 4.400 0.106 RESID 93 (Y): C 175.659 175.659 174.836 0.823 RESID 93 (Y): CA 58.105 58.105 57.432 0.673 RESID 93 (Y): CB 38.291 38.291 38.483 -0.193 RESID 93 (Y): H 8.206 8.206 7.812 0.394 RESID 94 (L): N 123.025 123.025 127.051 -4.026 RESID 94 (L): HA 4.199 4.199 4.196 0.003 RESID 94 (L): C 177.037 177.037 176.997 0.040 RESID 94 (L): CA 54.945 54.945 54.470 0.475 RESID 94 (L): CB 42.166 42.166 41.817 0.349 RESID 94 (L): H 8.007 8.007 8.487 -0.480 RESID 95 (E): N 120.848 120.848 123.956 -3.108 RESID 95 (E): HA 4.116 4.116 4.088 0.028 RESID 95 (E): C 176.268 176.268 176.544 -0.276 RESID 95 (E): CA 56.713 56.713 56.427 0.286 RESID 95 (E): CB 30.046 30.046 29.924 0.122 RESID 95 (E): H 8.141 8.141 8.577 -0.436 RESID 96 (H): N 119.288 119.288 121.052 -1.764 RESID 96 (H): HA 4.570 4.570 4.309 0.261 RESID 96 (H): C 174.100 174.100 175.759 -1.659 RESID 96 (H): CA 55.839 55.839 56.755 -0.916 RESID 96 (H): CB 30.404 30.404 29.841 0.563 RESID 96 (H): H 8.144 8.144 8.487 -0.343 RESID 97 (H): N 125.622 125.622 115.961 9.661 RESID 97 (H): C 179.480 179.480 175.045 4.435 RESID 97 (H): CA 57.447 57.447 58.797 -1.350 RESID 97 (H): CB 30.754 30.754 28.425 2.329 RESID 97 (H): H 8.017 8.017 8.111 -0.094 N HA C CA CB H RESID 3 (E): -0.895 0.002 2.195 2.329 -0.884 0.323 RESID 4 (E): -0.512 0.012 2.747 1.734 0.134 0.286 RESID 5 (R): 2.329 -0.117 -0.606 0.717 -0.050 -0.271 RESID 6 (K): 0.258 -0.194 0.107 0.782 0.471 -0.391 RESID 7 (K): -2.546 0.025 0.389 0.239 0.699 -0.128 RESID 8 (L): 0.294 0.036 0.439 -0.455 -0.365 -0.155 RESID 9 (L): 3.654 -0.178 0.267 0.336 -0.041 0.540 RESID 10 (E): -1.917 0.126 1.305 -0.182 -0.316 -0.288 RESID 11 (K): -0.372 -0.040 0.235 0.209 -0.207 -0.084 RESID 12 (L): -0.561 -0.020 -0.487 -0.569 -0.254 0.547 RESID 13 (E): -0.079 -0.101 -1.036 0.318 0.254 0.315 RESID 14 (K): -0.668 0.078 0.011 0.209 0.286 -0.565 RESID 15 (I): -0.557 -0.125 -0.508 -0.077 0.395 0.198 RESID 16 (L): -1.299 -0.040 0.850 -0.561 -0.107 0.460 RESID 17 (D): -0.308 -0.096 -0.990 -0.524 -0.382 -0.010 RESID 18 (E): -0.376 -0.054 0.819 0.601 -0.608 0.071 RESID 19 (V): -0.208 0.084 -0.399 -1.586 -0.221 0.532 RESID 20 (T): -0.821 -0.203 0.009 0.278 -0.239 0.087 RESID 21 (D): -1.360 -0.164 1.685 2.005 1.006 -0.001 RESID 22 (G): -3.228 ----- 0.659 -0.241 ----- 0.263 RESID 23 (A): -0.003 0.008 -0.947 -0.243 -1.059 -0.049 RESID 24 (P): ----- 0.014 0.940 -0.554 0.438 ----- RESID 25 (D): 4.654 0.104 0.466 0.117 0.906 0.170 RESID 26 (E): -3.185 0.179 -0.655 0.349 -0.885 1.016 RESID 27 (A): 1.709 -0.142 -0.261 0.965 1.178 -0.742 RESID 28 (R): -1.989 -0.307 -0.150 0.704 -0.688 0.035 RESID 29 (E): -0.509 -0.139 -0.081 0.515 0.569 0.069 RESID 30 (R): 0.179 -0.051 0.324 0.878 0.355 0.400 RESID 31 (I): -0.230 -0.131 -1.272 -1.815 -0.805 0.451 RESID 32 (E): 0.644 -0.053 0.479 -0.078 0.030 0.300 RESID 33 (K): -0.545 -0.049 -0.756 0.720 -0.121 -0.063 RESID 34 (L): -0.086 -0.191 -0.124 0.035 0.067 -0.199 RESID 35 (A): -2.096 -0.032 -0.303 -0.263 0.124 0.342 RESID 36 (K): -0.426 -0.009 -0.744 -0.685 -0.155 0.045 RESID 37 (D): 0.809 -0.017 0.835 -0.137 -0.770 0.496 RESID 38 (V): -1.861 0.005 -0.663 -0.381 0.254 0.119 RESID 39 (K): 0.021 -0.134 -0.614 0.617 0.601 -0.019 RESID 40 (D): -0.790 0.082 -0.100 -1.050 -0.656 0.528 RESID 41 (E): 1.788 0.037 -0.912 -0.596 0.068 0.265 RESID 42 (L): 1.319 0.119 0.386 -0.019 0.332 -0.074 RESID 43 (E): -0.629 0.118 0.236 -0.004 -0.692 0.505 RESID 44 (E): 0.584 -0.105 0.762 0.604 0.015 0.038 RESID 45 (G): -0.106 ----- 0.319 1.162 ----- 0.661 RESID 46 (D): 0.592 0.039 0.703 0.018 -0.085 0.259 RESID 47 (A): -4.471 0.012 -0.494 -0.681 -0.129 -0.036 RESID 48 (K): -1.373 -0.202 -0.717 1.135 0.044 0.324 RESID 49 (N): -1.525 -0.238 0.211 0.114 -0.182 -0.160 RESID 50 (M): 0.661 -0.024 0.006 0.149 0.375 0.683 RESID 51 (I): -0.173 -0.006 -0.188 -0.213 -0.179 0.634 RESID 52 (E): 1.029 -0.183 -1.035 0.569 0.159 -0.060 RESID 53 (K): -0.365 -0.110 0.274 1.551 0.098 0.151 RESID 54 (F): -1.542 -0.114 -0.076 -0.007 0.248 -0.271 RESID 55 (R): 1.350 -0.142 0.196 1.609 2.676 0.426 RESID 56 (D): 0.569 -0.054 1.214 -0.103 -1.071 0.434 RESID 57 (E): 0.730 0.063 0.865 -0.228 -0.303 0.143 RESID 58 (M): 1.525 0.137 -0.616 -0.742 -0.616 0.432 RESID 59 (E): 0.782 -0.029 0.167 0.040 -0.267 0.915 RESID 60 (Q): -1.784 -0.110 -0.713 -0.521 -0.482 0.122 RESID 61 (M): 1.993 -0.276 0.407 1.438 0.578 0.176 RESID 62 (Y): -5.199 -0.166 -1.073 -1.458 0.166 0.242 RESID 63 (K): 0.244 -0.044 0.527 0.629 0.210 -0.063 RESID 64 (D): -2.256 -0.011 0.405 0.177 -0.525 0.128 RESID 65 (A): -0.342 -0.113 5.826 0.875 -1.200 -0.116 RESID 66 (P): ----- 0.130 ----- 1.805 0.061 ----- RESID 67 (N): ----- -0.471 ----- 3.947 -1.418 ----- RESID 68 (A): ----- 0.154 1.494 -0.021 0.045 ----- RESID 69 (V): 0.723 0.102 0.336 -0.010 0.270 0.053 RESID 70 (M): 0.188 0.422 0.028 -2.449 -0.347 -0.097 RESID 71 (E): 0.157 0.160 0.230 -0.183 0.585 -0.004 RESID 72 (Q): 0.384 0.098 0.001 0.081 -0.326 0.040 RESID 73 (L): 1.273 -0.111 0.109 1.562 0.745 0.692 RESID 74 (L): -0.559 0.107 0.319 -1.347 -0.215 0.535 RESID 75 (E): 2.290 0.041 0.861 0.370 0.250 -0.069 RESID 76 (E): -1.091 0.023 1.000 0.135 -0.017 0.536 RESID 77 (I): 1.521 0.064 -0.844 -0.478 -0.877 0.893 RESID 78 (E): 1.852 0.081 0.932 0.033 -0.353 0.164 RESID 79 (K): -0.207 -0.078 0.859 0.398 0.261 0.208 RESID 80 (L): 1.046 -0.055 -0.479 0.577 0.890 0.212 RESID 81 (L): -0.483 0.057 0.526 -0.508 0.538 0.904 RESID 82 (K): 0.735 0.052 0.311 0.480 -0.088 0.343 RESID 83 (K): 2.758 0.083 1.121 -0.600 -0.929 -0.316 RESID 84 (A): -0.761 -0.266 2.458 1.528 -0.733 0.666 RESID 85 (G): -5.182 ----- 1.579 1.163 ----- -0.005 RESID 86 (S): -1.901 -0.190 -1.004 1.051 -0.410 -0.463 RESID 87 (L): 0.565 -0.155 0.041 0.426 0.214 -0.420 RESID 88 (V): 3.553 0.235 -0.745 -0.511 1.252 0.279 RESID 89 (P): ----- -0.133 0.290 -0.055 0.002 ----- RESID 90 (R): 1.194 0.236 0.740 0.124 1.227 -0.078 RESID 91 (G): 2.057 ----- -0.222 0.764 ----- 0.215 RESID 92 (S): 0.829 0.090 -0.297 -0.662 0.235 -0.096 RESID 93 (Y): 0.475 0.106 0.823 0.673 -0.193 0.394 RESID 94 (L): -4.026 0.003 0.040 0.475 0.349 -0.480 RESID 95 (E): -3.108 0.028 -0.276 0.286 0.122 -0.436 RESID 96 (H): -1.764 0.261 -1.659 -0.916 0.563 -0.343 RESID 97 (H): 9.661 ----- 4.435 -1.350 2.329 -0.094 DATA CS_STAT_INFO N RMS: 2.033 ppm Count: 90 Average Difference: 0.081 +/- 2.043 ppm DATA CS_STAT_INFO HA RMS: 0.145 ppm Count: 99 Average Difference: 0.025 +/- 0.144 ppm DATA CS_STAT_INFO C RMS: 1.124 ppm Count: 94 Average Difference: -0.273 +/- 1.096 ppm DATA CS_STAT_INFO CA RMS: 0.931 ppm Count: 96 Average Difference: -0.186 +/- 0.917 ppm DATA CS_STAT_INFO CB RMS: 0.660 ppm Count: 92 Average Difference: -0.015 +/- 0.663 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 90 Average Difference: -0.151 +/- 0.353 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.316 4.316 4.556 -0.240 RESID 2 (Q): C 177.028 177.028 174.793 2.235 RESID 2 (Q): CA 56.800 56.800 55.711 1.089 RESID 2 (Q): CB 28.884 28.884 31.677 -2.792 RESID 3 (E): N 123.654 123.654 118.982 4.672 RESID 3 (E): HA 4.077 4.077 3.978 0.099 RESID 3 (E): C 177.945 177.945 175.228 2.717 RESID 3 (E): CA 59.110 59.110 57.259 1.851 RESID 3 (E): CB 29.343 29.343 29.374 -0.031 RESID 3 (E): H 8.995 8.995 8.843 0.152 RESID 4 (E): N 119.237 119.237 113.535 5.702 RESID 4 (E): HA 4.069 4.069 3.910 0.159 RESID 4 (E): C 178.815 178.815 176.920 1.895 RESID 4 (E): CA 59.152 59.152 57.489 1.663 RESID 4 (E): CB 29.218 29.218 28.303 0.915 RESID 4 (E): H 8.837 8.837 8.656 0.181 RESID 5 (R): N 120.052 120.052 118.014 2.038 RESID 5 (R): HA 3.951 3.951 3.936 0.015 RESID 5 (R): C 177.324 177.324 177.909 -0.585 RESID 5 (R): CA 59.241 59.241 59.234 0.007 RESID 5 (R): CB 29.981 29.981 30.221 -0.240 RESID 5 (R): H 7.884 7.884 7.525 0.359 RESID 6 (K): N 119.327 119.327 119.464 -0.137 RESID 6 (K): HA 3.980 3.980 3.997 -0.017 RESID 6 (K): C 178.939 178.939 178.781 0.158 RESID 6 (K): CA 59.332 59.332 59.199 0.133 RESID 6 (K): CB 32.154 32.154 31.584 0.570 RESID 6 (K): H 7.998 7.998 8.386 -0.388 RESID 7 (K): N 117.908 117.908 119.032 -1.124 RESID 7 (K): HA 4.096 4.096 4.102 -0.006 RESID 7 (K): C 179.332 179.332 179.125 0.207 RESID 7 (K): CA 58.767 58.767 58.635 0.132 RESID 7 (K): CB 32.297 32.297 32.015 0.282 RESID 7 (K): H 7.917 7.917 7.598 0.319 RESID 8 (L): N 120.724 120.724 120.710 0.014 RESID 8 (L): HA 4.049 4.049 4.063 -0.014 RESID 8 (L): C 178.490 178.490 179.074 -0.584 RESID 8 (L): CA 57.689 57.689 57.763 -0.074 RESID 8 (L): CB 41.605 41.605 40.956 0.649 RESID 8 (L): H 7.686 7.686 7.443 0.243 RESID 9 (L): N 118.886 118.886 118.852 0.034 RESID 9 (L): HA 3.938 3.938 3.846 0.092 RESID 9 (L): C 178.981 178.981 179.212 -0.231 RESID 9 (L): CA 57.958 57.958 58.067 -0.109 RESID 9 (L): CB 40.842 40.842 41.123 -0.281 RESID 9 (L): H 8.158 8.158 8.221 -0.063 RESID 10 (E): N 119.000 119.000 119.757 -0.757 RESID 10 (E): HA 4.052 4.052 3.976 0.076 RESID 10 (E): C 179.601 179.601 178.643 0.958 RESID 10 (E): CA 59.278 59.278 59.326 -0.048 RESID 10 (E): CB 29.286 29.286 29.014 0.272 RESID 10 (E): H 8.069 8.069 8.187 -0.118 RESID 11 (K): N 119.446 119.446 119.690 -0.244 RESID 11 (K): HA 4.083 4.083 4.098 -0.015 RESID 11 (K): C 178.971 178.971 178.877 0.094 RESID 11 (K): CA 58.772 58.772 58.312 0.460 RESID 11 (K): CB 31.996 31.996 31.882 0.114 RESID 11 (K): H 7.676 7.676 7.653 0.023 RESID 12 (L): N 120.017 120.017 120.591 -0.574 RESID 12 (L): HA 3.884 3.884 3.862 0.022 RESID 12 (L): C 177.977 177.977 178.297 -0.320 RESID 12 (L): CA 57.725 57.725 58.964 -1.239 RESID 12 (L): CB 41.577 41.577 41.800 -0.223 RESID 12 (L): H 8.378 8.378 8.255 0.123 RESID 13 (E): N 117.914 117.914 118.840 -0.926 RESID 13 (E): HA 3.696 3.696 3.862 -0.166 RESID 13 (E): C 177.934 177.934 179.222 -1.288 RESID 13 (E): CA 60.116 60.116 59.634 0.482 RESID 13 (E): CB 29.398 29.398 29.441 -0.043 RESID 13 (E): H 8.458 8.458 8.153 0.305 RESID 14 (K): N 117.629 117.629 118.954 -1.325 RESID 14 (K): HA 4.135 4.135 4.058 0.077 RESID 14 (K): C 179.227 179.227 179.190 0.037 RESID 14 (K): CA 58.866 58.866 59.132 -0.266 RESID 14 (K): CB 32.127 32.127 32.312 -0.185 RESID 14 (K): H 7.365 7.365 7.598 -0.233 RESID 15 (I): N 119.583 119.583 120.588 -1.005 RESID 15 (I): HA 3.777 3.777 3.670 0.107 RESID 15 (I): C 178.009 178.009 178.104 -0.095 RESID 15 (I): CA 64.889 64.889 65.537 -0.648 RESID 15 (I): CB 38.200 38.200 37.843 0.357 RESID 15 (I): H 7.726 7.726 7.652 0.074 RESID 16 (L): N 118.601 118.601 119.096 -0.495 RESID 16 (L): HA 3.853 3.853 3.868 -0.015 RESID 16 (L): C 179.729 179.729 179.040 0.689 RESID 16 (L): CA 57.842 57.842 58.307 -0.465 RESID 16 (L): CB 40.637 40.637 40.711 -0.074 RESID 16 (L): H 8.372 8.372 8.335 0.037 RESID 17 (D): N 120.008 120.008 119.601 0.407 RESID 17 (D): HA 4.336 4.336 4.352 -0.016 RESID 17 (D): C 178.148 178.148 178.808 -0.660 RESID 17 (D): CA 57.289 57.289 57.362 -0.073 RESID 17 (D): CB 40.268 40.268 41.097 -0.829 RESID 17 (D): H 8.192 8.192 7.953 0.239 RESID 18 (E): N 119.362 119.362 119.091 0.271 RESID 18 (E): HA 4.151 4.151 4.139 0.012 RESID 18 (E): C 179.653 179.653 179.268 0.385 RESID 18 (E): CA 59.255 59.255 58.786 0.469 RESID 18 (E): CB 29.200 29.200 29.930 -0.730 RESID 18 (E): H 7.860 7.860 7.780 0.080 RESID 19 (V): N 118.483 118.483 119.162 -0.679 RESID 19 (V): HA 3.826 3.826 3.850 -0.024 RESID 19 (V): C 177.496 177.496 177.418 0.078 RESID 19 (V): CA 64.897 64.897 66.009 -1.112 RESID 19 (V): CB 31.809 31.809 32.189 -0.380 RESID 19 (V): H 8.416 8.416 8.378 0.038 RESID 20 (T): N 112.904 112.904 110.809 2.095 RESID 20 (T): HA 3.856 3.856 4.134 -0.278 RESID 20 (T): C 175.894 175.894 176.490 -0.596 RESID 20 (T): CA 65.696 65.696 64.766 0.929 RESID 20 (T): CB 68.587 68.587 69.007 -0.420 RESID 20 (T): H 7.985 7.985 7.805 0.180 RESID 21 (D): N 120.510 120.510 123.098 -2.588 RESID 21 (D): HA 4.443 4.443 4.489 -0.046 RESID 21 (D): C 177.358 177.358 177.741 -0.383 RESID 21 (D): CA 56.368 56.368 56.888 -0.520 RESID 21 (D): CB 40.873 40.873 40.968 -0.095 RESID 21 (D): H 7.935 7.935 8.157 -0.222 RESID 22 (G): N 106.730 106.730 106.917 -0.187 RESID 22 (G): C 174.004 174.004 173.495 0.509 RESID 22 (G): CA 44.827 44.827 44.344 0.483 RESID 22 (G): H 7.939 7.939 7.825 0.114 RESID 23 (A): N 124.286 124.286 123.713 0.573 RESID 23 (A): HA 4.508 4.508 4.635 -0.127 RESID 23 (A): C 174.921 174.921 175.776 -0.855 RESID 23 (A): CA 50.351 50.351 49.909 0.442 RESID 23 (A): CB 17.504 17.504 18.679 -1.175 RESID 23 (A): H 7.531 7.531 7.246 0.285 RESID 24 (P): HA 4.563 4.563 4.476 0.087 RESID 24 (P): C 177.571 177.571 176.920 0.651 RESID 24 (P): CA 62.490 62.490 63.005 -0.515 RESID 24 (P): CB 32.098 32.098 32.299 -0.201 RESID 25 (D): N 122.828 122.828 123.791 -0.963 RESID 25 (D): HA 4.255 4.255 4.242 0.013 RESID 25 (D): C 178.298 178.298 178.043 0.255 RESID 25 (D): CA 58.063 58.063 57.667 0.396 RESID 25 (D): CB 40.517 40.517 40.550 -0.033 RESID 25 (D): H 8.779 8.779 8.756 0.023 RESID 26 (E): N 117.055 117.055 118.833 -1.778 RESID 26 (E): HA 4.135 4.135 4.190 -0.055 RESID 26 (E): C 177.454 177.454 177.525 -0.071 RESID 26 (E): CA 59.224 59.224 58.087 1.137 RESID 26 (E): CB 28.554 28.554 28.502 0.052 RESID 26 (E): H 9.324 9.324 8.808 0.516 RESID 27 (A): N 120.789 120.789 121.933 -1.144 RESID 27 (A): HA 4.411 4.411 4.360 0.051 RESID 27 (A): C 178.065 178.065 179.005 -0.940 RESID 27 (A): CA 52.879 52.879 52.896 -0.017 RESID 27 (A): CB 19.896 19.896 18.456 1.440 RESID 27 (A): H 7.474 7.474 7.662 -0.188 RESID 28 (R): N 118.872 118.872 120.188 -1.316 RESID 28 (R): HA 3.675 3.675 3.954 -0.279 RESID 28 (R): C 177.550 177.550 177.437 0.113 RESID 28 (R): CA 60.602 60.602 59.597 1.005 RESID 28 (R): CB 29.544 29.544 30.220 -0.676 RESID 28 (R): H 7.803 7.803 7.936 -0.133 RESID 29 (E): N 117.512 117.512 118.004 -0.492 RESID 29 (E): HA 4.042 4.042 4.087 -0.045 RESID 29 (E): C 179.122 179.122 178.621 0.501 RESID 29 (E): CA 59.607 59.607 58.988 0.619 RESID 29 (E): CB 29.241 29.241 28.714 0.527 RESID 29 (E): H 8.490 8.490 8.306 0.184 RESID 30 (R): N 119.240 119.240 119.730 -0.490 RESID 30 (R): HA 4.134 4.134 4.093 0.041 RESID 30 (R): C 179.248 179.248 178.609 0.639 RESID 30 (R): CA 58.829 58.829 58.450 0.379 RESID 30 (R): CB 29.865 29.865 29.680 0.185 RESID 30 (R): H 7.789 7.789 7.684 0.105 RESID 31 (I): N 120.920 120.920 119.020 1.900 RESID 31 (I): HA 3.738 3.738 3.828 -0.090 RESID 31 (I): C 177.089 177.089 178.208 -1.119 RESID 31 (I): CA 63.818 63.818 64.822 -1.004 RESID 31 (I): CB 37.085 37.085 37.778 -0.693 RESID 31 (I): H 8.256 8.256 7.550 0.706 RESID 32 (E): N 120.281 120.281 120.783 -0.502 RESID 32 (E): HA 3.936 3.936 3.946 -0.010 RESID 32 (E): C 179.429 179.429 179.268 0.161 RESID 32 (E): CA 59.559 59.559 59.963 -0.404 RESID 32 (E): CB 29.403 29.403 29.404 -0.001 RESID 32 (E): H 8.697 8.697 8.246 0.451 RESID 33 (K): N 119.737 119.737 119.323 0.414 RESID 33 (K): HA 4.058 4.058 4.081 -0.023 RESID 33 (K): C 178.159 178.159 179.239 -1.080 RESID 33 (K): CA 59.411 59.411 59.260 0.151 RESID 33 (K): CB 32.050 32.050 32.506 -0.456 RESID 33 (K): H 7.764 7.764 7.885 -0.121 RESID 34 (L): N 120.133 120.133 121.112 -0.979 RESID 34 (L): HA 4.232 4.232 4.369 -0.137 RESID 34 (L): C 178.629 178.629 178.682 -0.053 RESID 34 (L): CA 57.507 57.507 57.523 -0.016 RESID 34 (L): CB 41.797 41.797 41.881 -0.084 RESID 34 (L): H 7.790 7.790 7.823 -0.033 RESID 35 (A): N 119.492 119.492 120.991 -1.499 RESID 35 (A): HA 3.768 3.768 3.875 -0.107 RESID 35 (A): C 179.297 179.297 179.387 -0.090 RESID 35 (A): CA 55.023 55.023 55.205 -0.182 RESID 35 (A): CB 18.191 18.191 18.019 0.172 RESID 35 (A): H 8.634 8.634 8.391 0.243 RESID 36 (K): N 118.470 118.470 118.968 -0.498 RESID 36 (K): HA 3.931 3.931 3.962 -0.031 RESID 36 (K): C 178.223 178.223 178.578 -0.355 RESID 36 (K): CA 59.195 59.195 59.621 -0.426 RESID 36 (K): CB 32.055 32.055 32.309 -0.254 RESID 36 (K): H 7.704 7.704 7.730 -0.026 RESID 37 (D): N 120.075 120.075 119.437 0.638 RESID 37 (D): HA 4.403 4.403 4.599 -0.196 RESID 37 (D): C 179.334 179.334 178.879 0.455 RESID 37 (D): CA 57.181 57.181 57.427 -0.246 RESID 37 (D): CB 39.977 39.977 40.694 -0.717 RESID 37 (D): H 8.203 8.203 7.867 0.336 RESID 38 (V): N 118.202 118.202 119.529 -1.327 RESID 38 (V): HA 3.623 3.623 3.659 -0.036 RESID 38 (V): C 177.017 177.017 177.709 -0.692 RESID 38 (V): CA 65.668 65.668 65.526 0.142 RESID 38 (V): CB 31.237 31.237 30.885 0.352 RESID 38 (V): H 8.215 8.215 8.041 0.174 RESID 39 (K): N 119.236 119.236 120.099 -0.863 RESID 39 (K): HA 3.810 3.810 3.958 -0.148 RESID 39 (K): C 178.575 178.575 179.070 -0.495 RESID 39 (K): CA 59.713 59.713 59.757 -0.044 RESID 39 (K): CB 32.091 32.091 31.920 0.171 RESID 39 (K): H 7.780 7.780 7.850 -0.070 RESID 40 (D): N 118.227 118.227 119.564 -1.337 RESID 40 (D): HA 4.452 4.452 4.410 0.042 RESID 40 (D): C 178.137 178.137 178.298 -0.161 RESID 40 (D): CA 56.423 56.423 57.878 -1.455 RESID 40 (D): CB 40.410 40.410 40.627 -0.217 RESID 40 (D): H 8.273 8.273 7.820 0.453 RESID 41 (E): N 119.896 119.896 119.236 0.660 RESID 41 (E): HA 4.231 4.231 4.358 -0.127 RESID 41 (E): C 177.849 177.849 178.802 -0.953 RESID 41 (E): CA 57.385 57.385 57.323 0.062 RESID 41 (E): CB 29.731 29.731 29.009 0.722 RESID 41 (E): H 7.875 7.875 7.504 0.371 RESID 42 (L): N 119.906 119.906 119.103 0.803 RESID 42 (L): HA 4.124 4.124 3.973 0.151 RESID 42 (L): C 178.276 178.276 178.685 -0.409 RESID 42 (L): CA 56.713 56.713 57.580 -0.867 RESID 42 (L): CB 42.148 42.148 41.595 0.553 RESID 42 (L): H 7.952 7.952 7.937 0.015 RESID 43 (E): N 117.735 117.735 117.579 0.156 RESID 43 (E): HA 4.135 4.135 4.198 -0.063 RESID 43 (E): C 177.582 177.582 176.300 1.282 RESID 43 (E): CA 58.804 58.804 58.106 0.698 RESID 43 (E): CB 29.571 29.571 30.605 -1.034 RESID 43 (E): H 8.020 8.020 7.882 0.138 RESID 44 (E): N 116.308 116.308 115.751 0.557 RESID 44 (E): HA 4.416 4.416 4.453 -0.037 RESID 44 (E): C 177.133 177.133 175.516 1.617 RESID 44 (E): CA 56.448 56.448 56.487 -0.039 RESID 44 (E): CB 31.114 31.114 31.864 -0.750 RESID 44 (E): H 8.128 8.128 7.877 0.251 RESID 45 (G): N 109.450 109.450 112.992 -3.542 RESID 45 (G): C 173.685 173.685 173.578 0.107 RESID 45 (G): CA 45.374 45.374 44.920 0.454 RESID 45 (G): H 8.156 8.156 8.807 -0.651 RESID 46 (D): N 120.995 120.995 118.627 2.368 RESID 46 (D): HA 4.688 4.688 4.224 0.464 RESID 46 (D): C 176.375 176.375 176.012 0.363 RESID 46 (D): CA 53.625 53.625 54.619 -0.994 RESID 46 (D): CB 41.207 41.207 41.132 0.075 RESID 46 (D): H 8.467 8.467 8.117 0.350 RESID 47 (A): N 124.626 124.626 127.853 -3.227 RESID 47 (A): HA 4.123 4.123 4.007 0.116 RESID 47 (A): C 178.084 178.084 178.577 -0.493 RESID 47 (A): CA 53.941 53.941 54.191 -0.250 RESID 47 (A): CB 18.984 18.984 19.148 -0.164 RESID 47 (A): H 8.483 8.483 8.646 -0.163 RESID 48 (K): N 118.214 118.214 119.054 -0.840 RESID 48 (K): HA 3.801 3.801 3.994 -0.193 RESID 48 (K): C 177.582 177.582 177.753 -0.171 RESID 48 (K): CA 60.112 60.112 59.398 0.714 RESID 48 (K): CB 32.160 32.160 32.122 0.038 RESID 48 (K): H 8.349 8.349 8.036 0.313 RESID 49 (N): N 116.387 116.387 117.278 -0.891 RESID 49 (N): HA 4.508 4.508 4.769 -0.261 RESID 49 (N): C 177.753 177.753 177.795 -0.042 RESID 49 (N): CA 55.981 55.981 55.686 0.295 RESID 49 (N): CB 38.365 38.365 38.478 -0.113 RESID 49 (N): H 8.184 8.184 8.300 -0.116 RESID 50 (M): N 118.627 118.627 118.538 0.089 RESID 50 (M): HA 4.335 4.335 4.350 -0.015 RESID 50 (M): C 178.683 178.683 178.498 0.185 RESID 50 (M): CA 57.203 57.203 57.145 0.058 RESID 50 (M): CB 32.289 32.289 31.979 0.310 RESID 50 (M): H 8.189 8.189 7.471 0.718 RESID 51 (I): N 120.778 120.778 121.316 -0.538 RESID 51 (I): HA 3.693 3.693 3.627 0.066 RESID 51 (I): C 177.667 177.667 177.828 -0.161 RESID 51 (I): CA 65.364 65.364 65.840 -0.476 RESID 51 (I): CB 37.284 37.284 37.493 -0.209 RESID 51 (I): H 8.475 8.475 8.162 0.313 RESID 52 (E): N 120.715 120.715 118.933 1.782 RESID 52 (E): HA 3.839 3.839 4.001 -0.162 RESID 52 (E): C 178.201 178.201 179.216 -1.015 RESID 52 (E): CA 60.127 60.127 59.473 0.654 RESID 52 (E): CB 29.246 29.246 29.008 0.238 RESID 52 (E): H 8.372 8.372 8.156 0.216 RESID 53 (K): N 118.426 118.426 118.883 -0.457 RESID 53 (K): HA 4.130 4.130 4.220 -0.090 RESID 53 (K): C 179.163 179.163 178.530 0.633 RESID 53 (K): CA 59.087 59.087 57.498 1.589 RESID 53 (K): CB 32.150 32.150 32.031 0.119 RESID 53 (K): H 7.766 7.766 7.452 0.314 RESID 54 (F): N 120.522 120.522 121.767 -1.245 RESID 54 (F): HA 4.102 4.102 4.210 -0.108 RESID 54 (F): C 176.920 176.920 177.211 -0.291 RESID 54 (F): CA 61.537 61.537 61.172 0.364 RESID 54 (F): CB 39.412 39.412 39.383 0.029 RESID 54 (F): H 7.990 7.990 8.487 -0.497 RESID 55 (R): N 120.870 120.870 119.870 1.000 RESID 55 (R): HA 3.826 3.826 3.880 -0.054 RESID 55 (R): C 178.383 178.383 178.058 0.325 RESID 55 (R): CA 59.960 59.960 59.453 0.507 RESID 55 (R): CB 32.115 32.115 29.479 2.636 RESID 55 (R): H 8.774 8.774 8.406 0.368 RESID 56 (D): N 119.776 119.776 119.072 0.704 RESID 56 (D): HA 4.327 4.327 4.396 -0.069 RESID 56 (D): C 179.398 179.398 178.367 1.031 RESID 56 (D): CA 57.556 57.556 57.635 -0.078 RESID 56 (D): CB 39.817 39.817 40.865 -1.048 RESID 56 (D): H 8.491 8.491 7.636 0.855 RESID 57 (E): N 120.418 120.418 119.165 1.253 RESID 57 (E): HA 4.053 4.053 4.200 -0.147 RESID 57 (E): C 179.708 179.708 179.125 0.583 RESID 57 (E): CA 58.894 58.894 58.808 0.086 RESID 57 (E): CB 29.376 29.376 29.293 0.083 RESID 57 (E): H 7.894 7.894 7.931 -0.037 RESID 58 (M): N 119.674 119.674 118.247 1.427 RESID 58 (M): HA 4.090 4.090 3.955 0.135 RESID 58 (M): C 178.137 178.137 178.275 -0.138 RESID 58 (M): CA 58.568 58.568 59.258 -0.690 RESID 58 (M): CB 31.846 31.846 32.371 -0.525 RESID 58 (M): H 8.352 8.352 7.972 0.380 RESID 59 (E): N 119.770 119.770 119.801 -0.031 RESID 59 (E): HA 3.950 3.950 3.977 -0.027 RESID 59 (E): C 178.939 178.939 178.852 0.087 RESID 59 (E): CA 59.744 59.744 59.871 -0.127 RESID 59 (E): CB 29.177 29.177 29.401 -0.223 RESID 59 (E): H 8.717 8.717 7.908 0.809 RESID 60 (Q): N 117.895 117.895 117.984 -0.089 RESID 60 (Q): HA 3.971 3.971 4.001 -0.030 RESID 60 (Q): C 178.052 178.052 179.060 -1.008 RESID 60 (Q): CA 58.254 58.254 58.650 -0.396 RESID 60 (Q): CB 28.118 28.118 28.695 -0.577 RESID 60 (Q): H 7.613 7.613 7.801 -0.188 RESID 61 (M): N 118.464 118.464 117.274 1.190 RESID 61 (M): HA 4.080 4.080 4.225 -0.145 RESID 61 (M): C 178.545 178.545 178.441 0.104 RESID 61 (M): CA 58.972 58.972 58.690 0.282 RESID 61 (M): CB 32.309 32.309 33.102 -0.793 RESID 61 (M): H 7.943 7.943 7.481 0.462 RESID 62 (Y): N 119.118 119.118 121.881 -2.763 RESID 62 (Y): HA 4.160 4.160 4.469 -0.309 RESID 62 (Y): C 176.118 176.118 177.152 -1.034 RESID 62 (Y): CA 60.251 60.251 60.718 -0.467 RESID 62 (Y): CB 38.389 38.389 38.380 0.009 RESID 62 (Y): H 8.313 8.313 8.208 0.105 RESID 63 (K): N 117.899 117.899 118.816 -0.917 RESID 63 (K): HA 3.796 3.796 3.808 -0.012 RESID 63 (K): C 178.470 178.470 177.401 1.069 RESID 63 (K): CA 58.802 58.802 58.568 0.234 RESID 63 (K): CB 32.018 32.018 32.385 -0.367 RESID 63 (K): H 7.806 7.806 8.053 -0.246 RESID 64 (D): N 116.931 116.931 117.439 -0.508 RESID 64 (D): HA 4.485 4.485 4.568 -0.083 RESID 64 (D): C 176.460 176.460 176.093 0.367 RESID 64 (D): CA 55.640 55.640 55.169 0.471 RESID 64 (D): CB 41.196 41.196 41.492 -0.296 RESID 64 (D): H 7.771 7.771 7.628 0.143 RESID 65 (A): N 121.417 121.417 122.482 -1.065 RESID 65 (A): HA 4.592 4.592 4.715 -0.123 RESID 65 (A): C 180.460 180.460 175.178 5.282 RESID 65 (A): CA 50.223 50.223 49.674 0.549 RESID 65 (A): CB 18.275 18.275 19.522 -1.247 RESID 65 (A): H 7.536 7.536 7.672 -0.136 RESID 66 (P): HA 3.972 3.972 4.499 -0.527 RESID 66 (P): CA 64.059 64.059 61.840 2.219 RESID 66 (P): CB 31.377 31.377 29.224 2.153 RESID 67 (N): HA 4.450 4.450 4.578 -0.128 RESID 67 (N): CA 56.342 56.342 52.341 4.001 RESID 67 (N): CB 40.583 40.583 36.761 3.821 RESID 68 (A): HA 4.287 4.287 3.845 0.442 RESID 68 (A): C 180.039 180.039 178.308 1.731 RESID 68 (A): CA 54.958 54.958 54.972 -0.014 RESID 68 (A): CB 18.837 18.837 17.153 1.684 RESID 69 (V): N 119.699 119.699 119.719 -0.020 RESID 69 (V): HA 3.809 3.809 3.713 0.096 RESID 69 (V): C 178.578 178.578 177.804 0.774 RESID 69 (V): CA 65.910 65.910 65.923 -0.013 RESID 69 (V): CB 31.321 31.321 31.204 0.117 RESID 69 (V): H 7.968 7.968 8.182 -0.214 RESID 70 (M): N 119.158 119.158 117.906 1.252 RESID 70 (M): HA 4.411 4.411 4.157 0.254 RESID 70 (M): C 177.858 177.858 177.904 -0.046 RESID 70 (M): CA 56.540 56.540 58.267 -1.727 RESID 70 (M): CB 31.927 31.927 32.178 -0.251 RESID 70 (M): H 8.195 8.195 7.636 0.559 RESID 71 (E): N 119.109 119.109 118.935 0.174 RESID 71 (E): HA 3.522 3.522 3.682 -0.160 RESID 71 (E): C 178.949 178.949 178.783 0.166 RESID 71 (E): CA 59.801 59.801 59.474 0.327 RESID 71 (E): CB 29.687 29.687 29.450 0.238 RESID 71 (E): H 8.122 8.122 7.773 0.349 RESID 72 (Q): N 118.471 118.471 119.212 -0.741 RESID 72 (Q): HA 4.122 4.122 4.044 0.078 RESID 72 (Q): C 178.597 178.597 179.066 -0.469 RESID 72 (Q): CA 58.515 58.515 58.871 -0.356 RESID 72 (Q): CB 28.111 28.111 28.813 -0.702 RESID 72 (Q): H 7.662 7.662 7.713 -0.051 RESID 73 (L): N 120.880 120.880 118.942 1.938 RESID 73 (L): HA 4.044 4.044 4.126 -0.082 RESID 73 (L): C 178.992 178.992 178.687 0.305 RESID 73 (L): CA 58.047 58.047 57.045 1.002 RESID 73 (L): CB 41.377 41.377 41.765 -0.388 RESID 73 (L): H 8.170 8.170 8.090 0.080 RESID 74 (L): N 119.628 119.628 121.530 -1.902 RESID 74 (L): HA 3.952 3.952 3.883 0.069 RESID 74 (L): C 179.088 179.088 178.674 0.414 RESID 74 (L): CA 57.774 57.774 57.673 0.101 RESID 74 (L): CB 41.067 41.067 41.750 -0.683 RESID 74 (L): H 8.396 8.396 7.453 0.943 RESID 75 (E): N 119.588 119.588 119.016 0.572 RESID 75 (E): HA 4.045 4.045 3.909 0.136 RESID 75 (E): C 179.772 179.772 178.767 1.005 RESID 75 (E): CA 59.261 59.261 59.625 -0.364 RESID 75 (E): CB 28.867 28.867 29.444 -0.577 RESID 75 (E): H 7.622 7.622 7.876 -0.254 RESID 76 (E): N 118.750 118.750 118.951 -0.201 RESID 76 (E): HA 4.089 4.089 4.044 0.045 RESID 76 (E): C 180.103 180.103 179.287 0.816 RESID 76 (E): CA 59.109 59.109 59.341 -0.232 RESID 76 (E): CB 29.365 29.365 29.356 0.009 RESID 76 (E): H 8.127 8.127 7.626 0.501 RESID 77 (I): N 121.044 121.044 119.448 1.596 RESID 77 (I): HA 3.824 3.824 3.750 0.074 RESID 77 (I): C 177.219 177.219 178.107 -0.888 RESID 77 (I): CA 64.546 64.546 65.179 -0.633 RESID 77 (I): CB 37.147 37.147 37.722 -0.575 RESID 77 (I): H 8.715 8.715 7.847 0.868 RESID 78 (E): N 121.847 121.847 120.347 1.500 RESID 78 (E): HA 4.042 4.042 4.012 0.030 RESID 78 (E): C 179.644 179.644 178.894 0.750 RESID 78 (E): CA 59.486 59.486 59.617 -0.131 RESID 78 (E): CB 28.986 28.986 29.175 -0.189 RESID 78 (E): H 8.161 8.161 7.655 0.506 RESID 79 (K): N 118.842 118.842 119.078 -0.236 RESID 79 (K): HA 3.962 3.962 4.038 -0.076 RESID 79 (K): C 179.729 179.729 179.540 0.189 RESID 79 (K): CA 59.741 59.741 59.374 0.367 RESID 79 (K): CB 32.430 32.430 32.297 0.133 RESID 79 (K): H 7.756 7.756 7.694 0.062 RESID 80 (L): N 120.440 120.440 119.663 0.777 RESID 80 (L): HA 4.053 4.053 4.173 -0.120 RESID 80 (L): C 178.939 178.939 178.743 0.196 RESID 80 (L): CA 57.955 57.955 57.326 0.629 RESID 80 (L): CB 41.676 41.676 41.664 0.012 RESID 80 (L): H 7.805 7.805 7.578 0.227 RESID 81 (L): N 119.519 119.519 121.026 -1.507 RESID 81 (L): HA 3.955 3.955 3.935 0.020 RESID 81 (L): C 179.366 179.366 178.287 1.079 RESID 81 (L): CA 57.776 57.776 57.834 -0.058 RESID 81 (L): CB 41.617 41.617 41.838 -0.221 RESID 81 (L): H 8.423 8.423 8.118 0.305 RESID 82 (K): N 119.070 119.070 116.370 2.700 RESID 82 (K): HA 4.131 4.131 4.070 0.061 RESID 82 (K): C 179.237 179.237 178.236 1.001 RESID 82 (K): CA 58.872 58.872 58.449 0.423 RESID 82 (K): CB 32.212 32.212 32.407 -0.195 RESID 82 (K): H 7.804 7.804 7.903 -0.099 RESID 83 (K): N 119.647 119.647 117.404 2.243 RESID 83 (K): HA 4.241 4.241 4.189 0.052 RESID 83 (K): C 178.234 178.234 177.329 0.905 RESID 83 (K): CA 57.328 57.328 57.254 0.074 RESID 83 (K): CB 32.189 32.189 33.154 -0.965 RESID 83 (K): H 7.737 7.737 7.658 0.079 RESID 84 (A): N 122.121 122.121 121.447 0.674 RESID 84 (A): HA 4.070 4.070 4.350 -0.280 RESID 84 (A): C 179.003 179.003 177.611 1.392 RESID 84 (A): CA 53.922 53.922 52.435 1.487 RESID 84 (A): CB 18.175 18.175 19.761 -1.586 RESID 84 (A): H 8.259 8.259 7.825 0.434 RESID 85 (G): N 105.518 105.518 110.376 -4.858 RESID 85 (G): C 174.759 174.759 174.197 0.562 RESID 85 (G): CA 45.737 45.737 45.850 -0.113 RESID 85 (G): H 8.191 8.191 8.620 -0.429 RESID 86 (S): N 114.680 114.680 116.486 -1.806 RESID 86 (S): HA 4.512 4.512 4.604 -0.092 RESID 86 (S): C 174.452 174.452 174.380 0.072 RESID 86 (S): CA 58.641 58.641 57.340 1.301 RESID 86 (S): CB 63.751 63.751 64.573 -0.823 RESID 86 (S): H 7.884 7.884 8.218 -0.334 RESID 87 (L): N 122.300 122.300 126.313 -4.013 RESID 87 (L): HA 4.332 4.332 4.442 -0.110 RESID 87 (L): C 176.845 176.845 176.508 0.337 RESID 87 (L): CA 54.992 54.992 54.949 0.043 RESID 87 (L): CB 41.924 41.924 40.048 1.876 RESID 87 (L): H 7.806 7.806 8.710 -0.904 RESID 88 (V): N 120.869 120.869 126.718 -5.849 RESID 88 (V): HA 4.387 4.387 4.580 -0.193 RESID 88 (V): C 174.367 174.367 174.696 -0.329 RESID 88 (V): CA 59.756 59.756 59.557 0.199 RESID 88 (V): CB 32.378 32.378 34.749 -2.371 RESID 88 (V): H 7.849 7.849 8.098 -0.249 RESID 89 (P): HA 4.412 4.412 4.594 -0.182 RESID 89 (P): C 176.898 176.898 175.996 0.902 RESID 89 (P): CA 62.929 62.929 62.258 0.672 RESID 89 (P): CB 31.926 31.926 30.376 1.550 RESID 90 (R): N 121.893 121.893 121.369 0.524 RESID 90 (R): HA 4.291 4.291 4.223 0.068 RESID 90 (R): C 177.081 177.081 176.060 1.021 RESID 90 (R): CA 56.325 56.325 56.705 -0.380 RESID 90 (R): CB 30.554 30.554 30.429 0.125 RESID 90 (R): H 8.528 8.528 7.738 0.790 RESID 91 (G): N 109.932 109.932 113.251 -3.319 RESID 91 (G): C 174.324 174.324 172.760 1.564 RESID 91 (G): CA 45.293 45.293 44.171 1.122 RESID 91 (G): H 8.551 8.551 8.433 0.118 RESID 92 (S): N 115.612 115.612 115.474 0.138 RESID 92 (S): HA 4.407 4.407 4.454 -0.047 RESID 92 (S): C 174.463 174.463 173.480 0.983 RESID 92 (S): CA 58.310 58.310 57.638 0.672 RESID 92 (S): CB 63.616 63.616 64.801 -1.185 RESID 92 (S): H 8.183 8.183 8.101 0.082 RESID 93 (Y): N 122.140 122.140 121.647 0.493 RESID 93 (Y): HA 4.506 4.506 4.613 -0.107 RESID 93 (Y): C 175.659 175.659 175.170 0.489 RESID 93 (Y): CA 58.105 58.105 57.137 0.968 RESID 93 (Y): CB 38.291 38.291 38.499 -0.208 RESID 93 (Y): H 8.206 8.206 8.641 -0.435 RESID 94 (L): N 123.025 123.025 129.119 -6.094 RESID 94 (L): HA 4.199 4.199 4.378 -0.179 RESID 94 (L): C 177.037 177.037 176.377 0.660 RESID 94 (L): CA 54.945 54.945 54.958 -0.013 RESID 94 (L): CB 42.166 42.166 41.592 0.574 RESID 94 (L): H 8.007 8.007 8.569 -0.562 RESID 95 (E): N 120.848 120.848 124.299 -3.451 RESID 95 (E): HA 4.116 4.116 4.414 -0.298 RESID 95 (E): C 176.268 176.268 174.988 1.280 RESID 95 (E): CA 56.713 56.713 55.574 1.139 RESID 95 (E): CB 30.046 30.046 31.737 -1.691 RESID 95 (E): H 8.141 8.141 8.358 -0.217 RESID 96 (H): N 119.288 119.288 117.763 1.525 RESID 96 (H): HA 4.570 4.570 4.961 -0.391 RESID 96 (H): C 174.100 174.100 174.783 -0.683 RESID 96 (H): CA 55.839 55.839 55.779 0.060 RESID 96 (H): CB 30.404 30.404 29.577 0.827 RESID 96 (H): H 8.144 8.144 8.167 -0.023 RESID 97 (H): N 125.622 125.622 122.512 3.110 RESID 97 (H): C 179.480 179.480 175.273 4.207 RESID 97 (H): CA 57.447 57.447 56.932 0.515 RESID 97 (H): CB 30.754 30.754 30.260 0.494 RESID 97 (H): H 8.017 8.017 8.832 -0.815 N HA C CA CB H RESID 3 (E): 4.672 0.099 2.717 1.851 -0.031 0.152 RESID 4 (E): 5.702 0.159 1.895 1.663 0.915 0.181 RESID 5 (R): 2.038 0.015 -0.585 0.007 -0.240 0.359 RESID 6 (K): -0.137 -0.017 0.158 0.133 0.570 -0.388 RESID 7 (K): -1.124 -0.006 0.207 0.132 0.282 0.319 RESID 8 (L): 0.014 -0.014 -0.584 -0.074 0.649 0.243 RESID 9 (L): 0.034 0.092 -0.231 -0.109 -0.281 -0.063 RESID 10 (E): -0.757 0.076 0.958 -0.048 0.272 -0.118 RESID 11 (K): -0.244 -0.015 0.094 0.460 0.114 0.023 RESID 12 (L): -0.574 0.022 -0.320 -1.239 -0.223 0.123 RESID 13 (E): -0.926 -0.166 -1.288 0.482 -0.043 0.305 RESID 14 (K): -1.325 0.077 0.037 -0.266 -0.185 -0.233 RESID 15 (I): -1.005 0.107 -0.095 -0.648 0.357 0.074 RESID 16 (L): -0.495 -0.015 0.689 -0.465 -0.074 0.037 RESID 17 (D): 0.407 -0.016 -0.660 -0.073 -0.829 0.239 RESID 18 (E): 0.271 0.012 0.385 0.469 -0.730 0.080 RESID 19 (V): -0.679 -0.024 0.078 -1.112 -0.380 0.038 RESID 20 (T): 2.095 -0.278 -0.596 0.929 -0.420 0.180 RESID 21 (D): -2.588 -0.046 -0.383 -0.520 -0.095 -0.222 RESID 22 (G): -0.187 ----- 0.509 0.483 ----- 0.114 RESID 23 (A): 0.573 -0.127 -0.855 0.442 -1.175 0.285 RESID 24 (P): ----- 0.087 0.651 -0.515 -0.201 ----- RESID 25 (D): -0.963 0.013 0.255 0.396 -0.033 0.023 RESID 26 (E): -1.778 -0.055 -0.071 1.137 0.052 0.516 RESID 27 (A): -1.144 0.051 -0.940 -0.017 1.440 -0.188 RESID 28 (R): -1.316 -0.279 0.113 1.005 -0.676 -0.133 RESID 29 (E): -0.492 -0.045 0.501 0.619 0.527 0.184 RESID 30 (R): -0.490 0.041 0.639 0.379 0.185 0.105 RESID 31 (I): 1.900 -0.090 -1.119 -1.004 -0.693 0.706 RESID 32 (E): -0.502 -0.010 0.161 -0.404 -0.001 0.451 RESID 33 (K): 0.414 -0.023 -1.080 0.151 -0.456 -0.121 RESID 34 (L): -0.979 -0.137 -0.053 -0.016 -0.084 -0.033 RESID 35 (A): -1.499 -0.107 -0.090 -0.182 0.172 0.243 RESID 36 (K): -0.498 -0.031 -0.355 -0.426 -0.254 -0.026 RESID 37 (D): 0.638 -0.196 0.455 -0.246 -0.717 0.336 RESID 38 (V): -1.327 -0.036 -0.692 0.142 0.352 0.174 RESID 39 (K): -0.863 -0.148 -0.495 -0.044 0.171 -0.070 RESID 40 (D): -1.337 0.042 -0.161 -1.455 -0.217 0.453 RESID 41 (E): 0.660 -0.127 -0.953 0.062 0.722 0.371 RESID 42 (L): 0.803 0.151 -0.409 -0.867 0.553 0.015 RESID 43 (E): 0.156 -0.063 1.282 0.698 -1.034 0.138 RESID 44 (E): 0.557 -0.037 1.617 -0.039 -0.750 0.251 RESID 45 (G): -3.542 ----- 0.107 0.454 ----- -0.651 RESID 46 (D): 2.368 0.464 0.363 -0.994 0.075 0.350 RESID 47 (A): -3.227 0.116 -0.493 -0.250 -0.164 -0.163 RESID 48 (K): -0.840 -0.193 -0.171 0.714 0.038 0.313 RESID 49 (N): -0.891 -0.261 -0.042 0.295 -0.113 -0.116 RESID 50 (M): 0.089 -0.015 0.185 0.058 0.310 0.718 RESID 51 (I): -0.538 0.066 -0.161 -0.476 -0.209 0.313 RESID 52 (E): 1.782 -0.162 -1.015 0.654 0.238 0.216 RESID 53 (K): -0.457 -0.090 0.633 1.589 0.119 0.314 RESID 54 (F): -1.245 -0.108 -0.291 0.364 0.029 -0.497 RESID 55 (R): 1.000 -0.054 0.325 0.507 2.636 0.368 RESID 56 (D): 0.704 -0.069 1.031 -0.078 -1.048 0.855 RESID 57 (E): 1.253 -0.147 0.583 0.086 0.083 -0.037 RESID 58 (M): 1.427 0.135 -0.138 -0.690 -0.525 0.380 RESID 59 (E): -0.031 -0.027 0.087 -0.127 -0.223 0.809 RESID 60 (Q): -0.089 -0.030 -1.008 -0.396 -0.577 -0.188 RESID 61 (M): 1.190 -0.145 0.104 0.282 -0.793 0.462 RESID 62 (Y): -2.763 -0.309 -1.034 -0.467 0.009 0.105 RESID 63 (K): -0.917 -0.012 1.069 0.234 -0.367 -0.246 RESID 64 (D): -0.508 -0.083 0.367 0.471 -0.296 0.143 RESID 65 (A): -1.065 -0.123 5.282 0.549 -1.247 -0.136 RESID 66 (P): ----- -0.527 ----- 2.219 2.153 ----- RESID 67 (N): ----- -0.128 ----- 4.001 3.821 ----- RESID 68 (A): ----- 0.442 1.731 -0.014 1.684 ----- RESID 69 (V): -0.020 0.096 0.774 -0.013 0.117 -0.214 RESID 70 (M): 1.252 0.254 -0.046 -1.727 -0.251 0.559 RESID 71 (E): 0.174 -0.160 0.166 0.327 0.238 0.349 RESID 72 (Q): -0.741 0.078 -0.469 -0.356 -0.702 -0.051 RESID 73 (L): 1.938 -0.082 0.305 1.002 -0.388 0.080 RESID 74 (L): -1.902 0.069 0.414 0.101 -0.683 0.943 RESID 75 (E): 0.572 0.136 1.005 -0.364 -0.577 -0.254 RESID 76 (E): -0.201 0.045 0.816 -0.232 0.009 0.501 RESID 77 (I): 1.596 0.074 -0.888 -0.633 -0.575 0.868 RESID 78 (E): 1.500 0.030 0.750 -0.131 -0.189 0.506 RESID 79 (K): -0.236 -0.076 0.189 0.367 0.133 0.062 RESID 80 (L): 0.777 -0.120 0.196 0.629 0.012 0.227 RESID 81 (L): -1.507 0.020 1.079 -0.058 -0.221 0.305 RESID 82 (K): 2.700 0.061 1.001 0.423 -0.195 -0.099 RESID 83 (K): 2.243 0.052 0.905 0.074 -0.965 0.079 RESID 84 (A): 0.674 -0.280 1.392 1.487 -1.586 0.434 RESID 85 (G): -4.858 ----- 0.562 -0.113 ----- -0.429 RESID 86 (S): -1.806 -0.092 0.072 1.301 -0.823 -0.334 RESID 87 (L): -4.013 -0.110 0.337 0.043 1.876 -0.904 RESID 88 (V): -5.849 -0.193 -0.329 0.199 -2.371 -0.249 RESID 89 (P): ----- -0.182 0.902 0.672 1.550 ----- RESID 90 (R): 0.524 0.068 1.021 -0.380 0.125 0.790 RESID 91 (G): -3.319 ----- 1.564 1.122 ----- 0.118 RESID 92 (S): 0.138 -0.047 0.983 0.672 -1.185 0.082 RESID 93 (Y): 0.493 -0.107 0.489 0.968 -0.208 -0.435 RESID 94 (L): -6.094 -0.179 0.660 -0.013 0.574 -0.562 RESID 95 (E): -3.451 -0.298 1.280 1.139 -1.691 -0.217 RESID 96 (H): 1.525 -0.391 -0.683 0.060 0.827 -0.023 RESID 97 (H): 3.110 ----- 4.207 0.515 0.494 -0.815 DATA CS_STAT_INFO N RMS: 1.914 ppm Count: 90 Average Difference: 0.260 +/- 1.907 ppm DATA CS_STAT_INFO HA RMS: 0.162 ppm Count: 99 Average Difference: 0.028 +/- 0.160 ppm DATA CS_STAT_INFO C RMS: 1.063 ppm Count: 94 Average Difference: -0.317 +/- 1.020 ppm DATA CS_STAT_INFO CA RMS: 0.813 ppm Count: 96 Average Difference: -0.198 +/- 0.793 ppm DATA CS_STAT_INFO CB RMS: 0.911 ppm Count: 92 Average Difference: 0.069 +/- 0.914 ppm DATA CS_STAT_INFO HN RMS: 0.372 ppm Count: 90 Average Difference: -0.108 +/- 0.358 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.316 4.316 4.183 0.133 RESID 2 (Q): C 177.028 177.028 175.554 1.474 RESID 2 (Q): CA 56.800 56.800 57.745 -0.945 RESID 2 (Q): CB 28.884 28.884 28.362 0.522 RESID 3 (E): N 123.654 123.654 124.948 -1.294 RESID 3 (E): HA 4.077 4.077 4.350 -0.273 RESID 3 (E): C 177.945 177.945 176.206 1.739 RESID 3 (E): CA 59.110 59.110 57.025 2.085 RESID 3 (E): CB 29.343 29.343 30.352 -1.009 RESID 3 (E): H 8.995 8.995 8.623 0.372 RESID 4 (E): N 119.237 119.237 117.505 1.732 RESID 4 (E): HA 4.069 4.069 4.601 -0.532 RESID 4 (E): C 178.815 178.815 177.972 0.843 RESID 4 (E): CA 59.152 59.152 57.070 2.082 RESID 4 (E): CB 29.218 29.218 30.081 -0.863 RESID 4 (E): H 8.837 8.837 8.017 0.820 RESID 5 (R): N 120.052 120.052 121.893 -1.841 RESID 5 (R): HA 3.951 3.951 4.188 -0.237 RESID 5 (R): C 177.324 177.324 178.142 -0.818 RESID 5 (R): CA 59.241 59.241 58.834 0.407 RESID 5 (R): CB 29.981 29.981 30.552 -0.571 RESID 5 (R): H 7.884 7.884 8.029 -0.145 RESID 6 (K): N 119.327 119.327 119.318 0.009 RESID 6 (K): HA 3.980 3.980 4.076 -0.096 RESID 6 (K): C 178.939 178.939 178.580 0.359 RESID 6 (K): CA 59.332 59.332 58.650 0.682 RESID 6 (K): CB 32.154 32.154 31.960 0.193 RESID 6 (K): H 7.998 7.998 7.735 0.263 RESID 7 (K): N 117.908 117.908 119.739 -1.831 RESID 7 (K): HA 4.096 4.096 4.088 0.008 RESID 7 (K): C 179.332 179.332 178.913 0.419 RESID 7 (K): CA 58.767 58.767 58.722 0.045 RESID 7 (K): CB 32.297 32.297 31.916 0.381 RESID 7 (K): H 7.917 7.917 7.957 -0.040 RESID 8 (L): N 120.724 120.724 120.600 0.124 RESID 8 (L): HA 4.049 4.049 4.048 0.001 RESID 8 (L): C 178.490 178.490 178.762 -0.272 RESID 8 (L): CA 57.689 57.689 57.895 -0.206 RESID 8 (L): CB 41.605 41.605 42.039 -0.434 RESID 8 (L): H 7.686 7.686 7.711 -0.025 RESID 9 (L): N 118.886 118.886 117.290 1.596 RESID 9 (L): HA 3.938 3.938 3.912 0.026 RESID 9 (L): C 178.981 178.981 179.109 -0.128 RESID 9 (L): CA 57.958 57.958 57.514 0.444 RESID 9 (L): CB 40.842 40.842 41.056 -0.214 RESID 9 (L): H 8.158 8.158 7.744 0.414 RESID 10 (E): N 119.000 119.000 119.741 -0.741 RESID 10 (E): HA 4.052 4.052 4.005 0.047 RESID 10 (E): C 179.601 179.601 178.874 0.727 RESID 10 (E): CA 59.278 59.278 59.438 -0.160 RESID 10 (E): CB 29.286 29.286 28.958 0.328 RESID 10 (E): H 8.069 8.069 8.239 -0.170 RESID 11 (K): N 119.446 119.446 120.139 -0.693 RESID 11 (K): HA 4.083 4.083 4.079 0.004 RESID 11 (K): C 178.971 178.971 179.142 -0.171 RESID 11 (K): CA 58.772 58.772 59.135 -0.363 RESID 11 (K): CB 31.996 31.996 32.496 -0.500 RESID 11 (K): H 7.676 7.676 7.704 -0.028 RESID 12 (L): N 120.017 120.017 120.438 -0.421 RESID 12 (L): HA 3.884 3.884 4.042 -0.158 RESID 12 (L): C 177.977 177.977 178.560 -0.583 RESID 12 (L): CA 57.725 57.725 58.032 -0.307 RESID 12 (L): CB 41.577 41.577 41.240 0.337 RESID 12 (L): H 8.378 8.378 8.097 0.281 RESID 13 (E): N 117.914 117.914 118.920 -1.006 RESID 13 (E): HA 3.696 3.696 3.884 -0.188 RESID 13 (E): C 177.934 177.934 179.231 -1.297 RESID 13 (E): CA 60.116 60.116 59.730 0.386 RESID 13 (E): CB 29.398 29.398 29.128 0.270 RESID 13 (E): H 8.458 8.458 8.023 0.435 RESID 14 (K): N 117.629 117.629 118.656 -1.027 RESID 14 (K): HA 4.135 4.135 4.106 0.029 RESID 14 (K): C 179.227 179.227 179.225 0.002 RESID 14 (K): CA 58.866 58.866 59.158 -0.292 RESID 14 (K): CB 32.127 32.127 32.330 -0.203 RESID 14 (K): H 7.365 7.365 7.647 -0.282 RESID 15 (I): N 119.583 119.583 120.817 -1.234 RESID 15 (I): HA 3.777 3.777 3.667 0.110 RESID 15 (I): C 178.009 178.009 177.907 0.102 RESID 15 (I): CA 64.889 64.889 65.036 -0.147 RESID 15 (I): CB 38.200 38.200 37.682 0.518 RESID 15 (I): H 7.726 7.726 7.633 0.093 RESID 16 (L): N 118.601 118.601 119.668 -1.067 RESID 16 (L): HA 3.853 3.853 3.878 -0.025 RESID 16 (L): C 179.729 179.729 178.792 0.937 RESID 16 (L): CA 57.842 57.842 58.549 -0.707 RESID 16 (L): CB 40.637 40.637 41.019 -0.382 RESID 16 (L): H 8.372 8.372 7.597 0.775 RESID 17 (D): N 120.008 120.008 118.916 1.092 RESID 17 (D): HA 4.336 4.336 4.420 -0.084 RESID 17 (D): C 178.148 178.148 178.768 -0.620 RESID 17 (D): CA 57.289 57.289 57.196 0.093 RESID 17 (D): CB 40.268 40.268 41.131 -0.863 RESID 17 (D): H 8.192 8.192 8.150 0.042 RESID 18 (E): N 119.362 119.362 119.341 0.021 RESID 18 (E): HA 4.151 4.151 4.181 -0.030 RESID 18 (E): C 179.653 179.653 179.257 0.396 RESID 18 (E): CA 59.255 59.255 58.821 0.434 RESID 18 (E): CB 29.200 29.200 29.694 -0.494 RESID 18 (E): H 7.860 7.860 8.006 -0.146 RESID 19 (V): N 118.483 118.483 119.696 -1.213 RESID 19 (V): HA 3.826 3.826 3.993 -0.167 RESID 19 (V): C 177.496 177.496 177.861 -0.365 RESID 19 (V): CA 64.897 64.897 65.088 -0.191 RESID 19 (V): CB 31.809 31.809 31.733 0.076 RESID 19 (V): H 8.416 8.416 8.021 0.395 RESID 20 (T): N 112.904 112.904 115.114 -2.210 RESID 20 (T): HA 3.856 3.856 4.136 -0.280 RESID 20 (T): C 175.894 175.894 176.595 -0.701 RESID 20 (T): CA 65.696 65.696 66.265 -0.569 RESID 20 (T): CB 68.587 68.587 68.439 0.148 RESID 20 (T): H 7.985 7.985 8.134 -0.149 RESID 21 (D): N 120.510 120.510 121.359 -0.849 RESID 21 (D): HA 4.443 4.443 4.533 -0.090 RESID 21 (D): C 177.358 177.358 177.906 -0.548 RESID 21 (D): CA 56.368 56.368 56.461 -0.093 RESID 21 (D): CB 40.873 40.873 40.886 -0.013 RESID 21 (D): H 7.935 7.935 7.719 0.216 RESID 22 (G): N 106.730 106.730 106.685 0.045 RESID 22 (G): C 174.004 174.004 174.395 -0.391 RESID 22 (G): CA 44.827 44.827 44.921 -0.094 RESID 22 (G): H 7.939 7.939 7.755 0.184 RESID 23 (A): N 124.286 124.286 124.972 -0.686 RESID 23 (A): HA 4.508 4.508 4.349 0.159 RESID 23 (A): C 174.921 174.921 176.013 -1.092 RESID 23 (A): CA 50.351 50.351 51.065 -0.714 RESID 23 (A): CB 17.504 17.504 18.386 -0.882 RESID 23 (A): H 7.531 7.531 7.375 0.156 RESID 24 (P): HA 4.563 4.563 4.253 0.310 RESID 24 (P): C 177.571 177.571 176.424 1.147 RESID 24 (P): CA 62.490 62.490 64.403 -1.913 RESID 24 (P): CB 32.098 32.098 32.242 -0.144 RESID 25 (D): N 122.828 122.828 116.017 6.811 RESID 25 (D): HA 4.255 4.255 4.732 -0.477 RESID 25 (D): C 178.298 178.298 177.027 1.271 RESID 25 (D): CA 58.063 58.063 53.941 4.122 RESID 25 (D): CB 40.517 40.517 41.627 -1.110 RESID 25 (D): H 8.779 8.779 7.990 0.789 RESID 26 (E): N 117.055 117.055 120.755 -3.700 RESID 26 (E): HA 4.135 4.135 4.154 -0.019 RESID 26 (E): C 177.454 177.454 177.714 -0.260 RESID 26 (E): CA 59.224 59.224 58.394 0.830 RESID 26 (E): CB 28.554 28.554 29.226 -0.672 RESID 26 (E): H 9.324 9.324 8.837 0.487 RESID 27 (A): N 120.789 120.789 123.111 -2.322 RESID 27 (A): HA 4.411 4.411 4.008 0.403 RESID 27 (A): C 178.065 178.065 178.688 -0.623 RESID 27 (A): CA 52.879 52.879 54.450 -1.571 RESID 27 (A): CB 19.896 19.896 18.257 1.639 RESID 27 (A): H 7.474 7.474 8.456 -0.982 RESID 28 (R): N 118.872 118.872 117.801 1.071 RESID 28 (R): HA 3.675 3.675 4.050 -0.375 RESID 28 (R): C 177.550 177.550 177.706 -0.156 RESID 28 (R): CA 60.602 60.602 59.514 1.088 RESID 28 (R): CB 29.544 29.544 30.335 -0.791 RESID 28 (R): H 7.803 7.803 7.884 -0.081 RESID 29 (E): N 117.512 117.512 119.414 -1.902 RESID 29 (E): HA 4.042 4.042 4.060 -0.018 RESID 29 (E): C 179.122 179.122 178.908 0.214 RESID 29 (E): CA 59.607 59.607 59.480 0.127 RESID 29 (E): CB 29.241 29.241 29.197 0.044 RESID 29 (E): H 8.490 8.490 7.636 0.854 RESID 30 (R): N 119.240 119.240 119.703 -0.463 RESID 30 (R): HA 4.134 4.134 4.129 0.005 RESID 30 (R): C 179.248 179.248 178.998 0.250 RESID 30 (R): CA 58.829 58.829 58.617 0.212 RESID 30 (R): CB 29.865 29.865 29.789 0.076 RESID 30 (R): H 7.789 7.789 7.525 0.264 RESID 31 (I): N 120.920 120.920 119.320 1.600 RESID 31 (I): HA 3.738 3.738 3.922 -0.184 RESID 31 (I): C 177.089 177.089 178.238 -1.149 RESID 31 (I): CA 63.818 63.818 64.943 -1.125 RESID 31 (I): CB 37.085 37.085 37.552 -0.467 RESID 31 (I): H 8.256 8.256 7.591 0.665 RESID 32 (E): N 120.281 120.281 119.856 0.425 RESID 32 (E): HA 3.936 3.936 4.002 -0.066 RESID 32 (E): C 179.429 179.429 179.083 0.346 RESID 32 (E): CA 59.559 59.559 59.740 -0.181 RESID 32 (E): CB 29.403 29.403 29.045 0.358 RESID 32 (E): H 8.697 8.697 8.474 0.223 RESID 33 (K): N 119.737 119.737 119.900 -0.163 RESID 33 (K): HA 4.058 4.058 4.088 -0.030 RESID 33 (K): C 178.159 178.159 179.175 -1.016 RESID 33 (K): CA 59.411 59.411 59.310 0.101 RESID 33 (K): CB 32.050 32.050 32.580 -0.530 RESID 33 (K): H 7.764 7.764 7.517 0.247 RESID 34 (L): N 120.133 120.133 119.426 0.707 RESID 34 (L): HA 4.232 4.232 4.201 0.031 RESID 34 (L): C 178.629 178.629 177.987 0.642 RESID 34 (L): CA 57.507 57.507 56.697 0.810 RESID 34 (L): CB 41.797 41.797 41.862 -0.065 RESID 34 (L): H 7.790 7.790 7.737 0.053 RESID 35 (A): N 119.492 119.492 122.856 -3.364 RESID 35 (A): HA 3.768 3.768 3.796 -0.028 RESID 35 (A): C 179.297 179.297 178.995 0.302 RESID 35 (A): CA 55.023 55.023 55.639 -0.616 RESID 35 (A): CB 18.191 18.191 18.227 -0.036 RESID 35 (A): H 8.634 8.634 8.544 0.090 RESID 36 (K): N 118.470 118.470 118.523 -0.053 RESID 36 (K): HA 3.931 3.931 3.976 -0.045 RESID 36 (K): C 178.223 178.223 178.363 -0.140 RESID 36 (K): CA 59.195 59.195 59.394 -0.199 RESID 36 (K): CB 32.055 32.055 32.382 -0.327 RESID 36 (K): H 7.704 7.704 7.585 0.119 RESID 37 (D): N 120.075 120.075 119.584 0.491 RESID 37 (D): HA 4.403 4.403 4.429 -0.026 RESID 37 (D): C 179.334 179.334 178.400 0.934 RESID 37 (D): CA 57.181 57.181 56.954 0.227 RESID 37 (D): CB 39.977 39.977 40.629 -0.652 RESID 37 (D): H 8.203 8.203 7.612 0.591 RESID 38 (V): N 118.202 118.202 119.261 -1.059 RESID 38 (V): HA 3.623 3.623 3.632 -0.009 RESID 38 (V): C 177.017 177.017 177.866 -0.849 RESID 38 (V): CA 65.668 65.668 65.836 -0.168 RESID 38 (V): CB 31.237 31.237 31.169 0.068 RESID 38 (V): H 8.215 8.215 7.597 0.618 RESID 39 (K): N 119.236 119.236 119.251 -0.015 RESID 39 (K): HA 3.810 3.810 3.934 -0.124 RESID 39 (K): C 178.575 178.575 179.046 -0.471 RESID 39 (K): CA 59.713 59.713 59.178 0.535 RESID 39 (K): CB 32.091 32.091 31.392 0.699 RESID 39 (K): H 7.780 7.780 7.886 -0.106 RESID 40 (D): N 118.227 118.227 118.677 -0.450 RESID 40 (D): HA 4.452 4.452 4.540 -0.088 RESID 40 (D): C 178.137 178.137 178.427 -0.290 RESID 40 (D): CA 56.423 56.423 57.285 -0.862 RESID 40 (D): CB 40.410 40.410 41.008 -0.598 RESID 40 (D): H 8.273 8.273 7.544 0.729 RESID 41 (E): N 119.896 119.896 118.331 1.565 RESID 41 (E): HA 4.231 4.231 4.271 -0.040 RESID 41 (E): C 177.849 177.849 178.494 -0.645 RESID 41 (E): CA 57.385 57.385 57.915 -0.530 RESID 41 (E): CB 29.731 29.731 29.287 0.444 RESID 41 (E): H 7.875 7.875 7.594 0.281 RESID 42 (L): N 119.906 119.906 118.294 1.612 RESID 42 (L): HA 4.124 4.124 4.030 0.094 RESID 42 (L): C 178.276 178.276 178.954 -0.678 RESID 42 (L): CA 56.713 56.713 56.810 -0.097 RESID 42 (L): CB 42.148 42.148 41.879 0.269 RESID 42 (L): H 7.952 7.952 7.510 0.442 RESID 43 (E): N 117.735 117.735 117.549 0.186 RESID 43 (E): HA 4.135 4.135 4.196 -0.061 RESID 43 (E): C 177.582 177.582 176.858 0.724 RESID 43 (E): CA 58.804 58.804 58.416 0.389 RESID 43 (E): CB 29.571 29.571 30.261 -0.690 RESID 43 (E): H 8.020 8.020 7.831 0.189 RESID 44 (E): N 116.308 116.308 115.340 0.968 RESID 44 (E): HA 4.416 4.416 4.449 -0.033 RESID 44 (E): C 177.133 177.133 175.476 1.657 RESID 44 (E): CA 56.448 56.448 56.064 0.384 RESID 44 (E): CB 31.114 31.114 31.513 -0.399 RESID 44 (E): H 8.128 8.128 7.715 0.413 RESID 45 (G): N 109.450 109.450 113.145 -3.695 RESID 45 (G): C 173.685 173.685 172.972 0.713 RESID 45 (G): CA 45.374 45.374 45.181 0.193 RESID 45 (G): H 8.156 8.156 8.421 -0.265 RESID 46 (D): N 120.995 120.995 122.891 -1.896 RESID 46 (D): HA 4.688 4.688 4.853 -0.165 RESID 46 (D): C 176.375 176.375 175.563 0.812 RESID 46 (D): CA 53.625 53.625 54.268 -0.643 RESID 46 (D): CB 41.207 41.207 42.235 -1.028 RESID 46 (D): H 8.467 8.467 8.270 0.197 RESID 47 (A): N 124.626 124.626 128.107 -3.481 RESID 47 (A): HA 4.123 4.123 3.974 0.149 RESID 47 (A): C 178.084 178.084 178.527 -0.443 RESID 47 (A): CA 53.941 53.941 54.788 -0.848 RESID 47 (A): CB 18.984 18.984 18.830 0.154 RESID 47 (A): H 8.483 8.483 8.588 -0.105 RESID 48 (K): N 118.214 118.214 119.646 -1.432 RESID 48 (K): HA 3.801 3.801 3.908 -0.107 RESID 48 (K): C 177.582 177.582 177.965 -0.383 RESID 48 (K): CA 60.112 60.112 59.315 0.797 RESID 48 (K): CB 32.160 32.160 31.840 0.320 RESID 48 (K): H 8.349 8.349 8.218 0.131 RESID 49 (N): N 116.387 116.387 118.127 -1.740 RESID 49 (N): HA 4.508 4.508 4.503 0.005 RESID 49 (N): C 177.753 177.753 177.825 -0.072 RESID 49 (N): CA 55.981 55.981 56.220 -0.239 RESID 49 (N): CB 38.365 38.365 38.505 -0.140 RESID 49 (N): H 8.184 8.184 8.316 -0.132 RESID 50 (M): N 118.627 118.627 117.913 0.714 RESID 50 (M): HA 4.335 4.335 4.374 -0.039 RESID 50 (M): C 178.683 178.683 178.559 0.124 RESID 50 (M): CA 57.203 57.203 56.838 0.365 RESID 50 (M): CB 32.289 32.289 31.681 0.608 RESID 50 (M): H 8.189 8.189 7.523 0.666 RESID 51 (I): N 120.778 120.778 120.725 0.053 RESID 51 (I): HA 3.693 3.693 3.663 0.030 RESID 51 (I): C 177.667 177.667 177.868 -0.201 RESID 51 (I): CA 65.364 65.364 65.669 -0.306 RESID 51 (I): CB 37.284 37.284 37.489 -0.205 RESID 51 (I): H 8.475 8.475 8.057 0.418 RESID 52 (E): N 120.715 120.715 119.189 1.526 RESID 52 (E): HA 3.839 3.839 4.011 -0.172 RESID 52 (E): C 178.201 178.201 178.907 -0.706 RESID 52 (E): CA 60.127 60.127 59.361 0.766 RESID 52 (E): CB 29.246 29.246 29.262 -0.016 RESID 52 (E): H 8.372 8.372 7.972 0.400 RESID 53 (K): N 118.426 118.426 118.321 0.105 RESID 53 (K): HA 4.130 4.130 4.189 -0.059 RESID 53 (K): C 179.163 179.163 178.348 0.815 RESID 53 (K): CA 59.087 59.087 58.472 0.615 RESID 53 (K): CB 32.150 32.150 31.825 0.325 RESID 53 (K): H 7.766 7.766 7.702 0.064 RESID 54 (F): N 120.522 120.522 122.401 -1.879 RESID 54 (F): HA 4.102 4.102 4.245 -0.143 RESID 54 (F): C 176.920 176.920 177.252 -0.332 RESID 54 (F): CA 61.537 61.537 60.883 0.654 RESID 54 (F): CB 39.412 39.412 39.543 -0.131 RESID 54 (F): H 7.990 7.990 8.161 -0.171 RESID 55 (R): N 120.870 120.870 119.371 1.499 RESID 55 (R): HA 3.826 3.826 3.899 -0.073 RESID 55 (R): C 178.383 178.383 178.219 0.164 RESID 55 (R): CA 59.960 59.960 59.037 0.923 RESID 55 (R): CB 32.115 32.115 29.481 2.634 RESID 55 (R): H 8.774 8.774 7.834 0.940 RESID 56 (D): N 119.776 119.776 119.775 0.001 RESID 56 (D): HA 4.327 4.327 4.402 -0.075 RESID 56 (D): C 179.398 179.398 178.456 0.942 RESID 56 (D): CA 57.556 57.556 57.392 0.164 RESID 56 (D): CB 39.817 39.817 40.668 -0.851 RESID 56 (D): H 8.491 8.491 7.677 0.814 RESID 57 (E): N 120.418 120.418 119.278 1.140 RESID 57 (E): HA 4.053 4.053 4.035 0.018 RESID 57 (E): C 179.708 179.708 178.749 0.959 RESID 57 (E): CA 58.894 58.894 58.880 0.014 RESID 57 (E): CB 29.376 29.376 29.295 0.081 RESID 57 (E): H 7.894 7.894 7.644 0.250 RESID 58 (M): N 119.674 119.674 120.115 -0.441 RESID 58 (M): HA 4.090 4.090 3.891 0.199 RESID 58 (M): C 178.137 178.137 177.771 0.366 RESID 58 (M): CA 58.568 58.568 57.853 0.715 RESID 58 (M): CB 31.846 31.846 31.933 -0.087 RESID 58 (M): H 8.352 8.352 8.053 0.299 RESID 59 (E): N 119.770 119.770 118.857 0.913 RESID 59 (E): HA 3.950 3.950 3.952 -0.002 RESID 59 (E): C 178.939 178.939 178.752 0.187 RESID 59 (E): CA 59.744 59.744 59.658 0.086 RESID 59 (E): CB 29.177 29.177 29.391 -0.214 RESID 59 (E): H 8.717 8.717 7.909 0.808 RESID 60 (Q): N 117.895 117.895 119.625 -1.730 RESID 60 (Q): HA 3.971 3.971 4.069 -0.098 RESID 60 (Q): C 178.052 178.052 178.663 -0.611 RESID 60 (Q): CA 58.254 58.254 58.839 -0.585 RESID 60 (Q): CB 28.118 28.118 28.693 -0.575 RESID 60 (Q): H 7.613 7.613 7.480 0.133 RESID 61 (M): N 118.464 118.464 116.024 2.440 RESID 61 (M): HA 4.080 4.080 4.269 -0.189 RESID 61 (M): C 178.545 178.545 178.296 0.249 RESID 61 (M): CA 58.972 58.972 58.398 0.574 RESID 61 (M): CB 32.309 32.309 32.382 -0.073 RESID 61 (M): H 7.943 7.943 7.969 -0.026 RESID 62 (Y): N 119.118 119.118 123.268 -4.150 RESID 62 (Y): HA 4.160 4.160 4.274 -0.114 RESID 62 (Y): C 176.118 176.118 177.122 -1.004 RESID 62 (Y): CA 60.251 60.251 60.998 -0.748 RESID 62 (Y): CB 38.389 38.389 38.531 -0.142 RESID 62 (Y): H 8.313 8.313 8.191 0.122 RESID 63 (K): N 117.899 117.899 116.939 0.960 RESID 63 (K): HA 3.796 3.796 3.860 -0.064 RESID 63 (K): C 178.470 178.470 178.202 0.268 RESID 63 (K): CA 58.802 58.802 57.075 1.727 RESID 63 (K): CB 32.018 32.018 32.066 -0.048 RESID 63 (K): H 7.806 7.806 7.849 -0.043 RESID 64 (D): N 116.931 116.931 119.725 -2.794 RESID 64 (D): HA 4.485 4.485 4.451 0.034 RESID 64 (D): C 176.460 176.460 176.057 0.403 RESID 64 (D): CA 55.640 55.640 56.132 -0.492 RESID 64 (D): CB 41.196 41.196 42.197 -1.001 RESID 64 (D): H 7.771 7.771 7.663 0.108 RESID 65 (A): N 121.417 121.417 120.353 1.064 RESID 65 (A): HA 4.592 4.592 4.690 -0.098 RESID 65 (A): C 180.460 180.460 174.623 5.837 RESID 65 (A): CA 50.223 50.223 50.030 0.193 RESID 65 (A): CB 18.275 18.275 20.507 -2.232 RESID 65 (A): H 7.536 7.536 7.664 -0.128 RESID 66 (P): HA 3.972 3.972 4.808 -0.836 RESID 66 (P): CA 64.059 64.059 62.105 1.954 RESID 66 (P): CB 31.377 31.377 32.283 -0.906 RESID 67 (N): HA 4.450 4.450 4.580 -0.130 RESID 67 (N): CA 56.342 56.342 53.649 2.693 RESID 67 (N): CB 40.583 40.583 38.429 2.154 RESID 68 (A): HA 4.287 4.287 4.517 -0.230 RESID 68 (A): C 180.039 180.039 178.339 1.700 RESID 68 (A): CA 54.958 54.958 52.300 2.658 RESID 68 (A): CB 18.837 18.837 19.169 -0.332 RESID 69 (V): N 119.699 119.699 120.484 -0.785 RESID 69 (V): HA 3.809 3.809 4.035 -0.226 RESID 69 (V): C 178.578 178.578 177.392 1.186 RESID 69 (V): CA 65.910 65.910 64.301 1.609 RESID 69 (V): CB 31.321 31.321 31.153 0.168 RESID 69 (V): H 7.968 7.968 8.199 -0.231 RESID 70 (M): N 119.158 119.158 120.387 -1.229 RESID 70 (M): HA 4.411 4.411 4.034 0.377 RESID 70 (M): C 177.858 177.858 177.660 0.198 RESID 70 (M): CA 56.540 56.540 59.491 -2.951 RESID 70 (M): CB 31.927 31.927 32.269 -0.342 RESID 70 (M): H 8.195 8.195 8.130 0.065 RESID 71 (E): N 119.109 119.109 119.180 -0.071 RESID 71 (E): HA 3.522 3.522 3.586 -0.064 RESID 71 (E): C 178.949 178.949 178.781 0.168 RESID 71 (E): CA 59.801 59.801 59.490 0.311 RESID 71 (E): CB 29.687 29.687 29.344 0.343 RESID 71 (E): H 8.122 8.122 7.875 0.247 RESID 72 (Q): N 118.471 118.471 118.369 0.102 RESID 72 (Q): HA 4.122 4.122 4.088 0.034 RESID 72 (Q): C 178.597 178.597 178.934 -0.337 RESID 72 (Q): CA 58.515 58.515 58.492 0.022 RESID 72 (Q): CB 28.111 28.111 28.884 -0.773 RESID 72 (Q): H 7.662 7.662 7.791 -0.129 RESID 73 (L): N 120.880 120.880 120.455 0.425 RESID 73 (L): HA 4.044 4.044 4.072 -0.028 RESID 73 (L): C 178.992 178.992 178.754 0.238 RESID 73 (L): CA 58.047 58.047 57.537 0.510 RESID 73 (L): CB 41.377 41.377 41.780 -0.403 RESID 73 (L): H 8.170 8.170 8.189 -0.019 RESID 74 (L): N 119.628 119.628 120.255 -0.627 RESID 74 (L): HA 3.952 3.952 3.857 0.095 RESID 74 (L): C 179.088 179.088 178.429 0.659 RESID 74 (L): CA 57.774 57.774 57.954 -0.180 RESID 74 (L): CB 41.067 41.067 41.708 -0.641 RESID 74 (L): H 8.396 8.396 7.835 0.561 RESID 75 (E): N 119.588 119.588 118.537 1.051 RESID 75 (E): HA 4.045 4.045 3.883 0.162 RESID 75 (E): C 179.772 179.772 178.760 1.012 RESID 75 (E): CA 59.261 59.261 59.538 -0.277 RESID 75 (E): CB 28.867 28.867 29.518 -0.651 RESID 75 (E): H 7.622 7.622 7.998 -0.376 RESID 76 (E): N 118.750 118.750 119.594 -0.844 RESID 76 (E): HA 4.089 4.089 4.109 -0.020 RESID 76 (E): C 180.103 180.103 178.861 1.242 RESID 76 (E): CA 59.109 59.109 58.745 0.364 RESID 76 (E): CB 29.365 29.365 29.165 0.200 RESID 76 (E): H 8.127 8.127 7.747 0.380 RESID 77 (I): N 121.044 121.044 119.498 1.546 RESID 77 (I): HA 3.824 3.824 3.676 0.148 RESID 77 (I): C 177.219 177.219 177.794 -0.575 RESID 77 (I): CA 64.546 64.546 65.829 -1.283 RESID 77 (I): CB 37.147 37.147 37.682 -0.535 RESID 77 (I): H 8.715 8.715 7.550 1.165 RESID 78 (E): N 121.847 121.847 119.709 2.138 RESID 78 (E): HA 4.042 4.042 3.849 0.193 RESID 78 (E): C 179.644 179.644 178.675 0.969 RESID 78 (E): CA 59.486 59.486 59.837 -0.351 RESID 78 (E): CB 28.986 28.986 29.243 -0.257 RESID 78 (E): H 8.161 8.161 8.285 -0.124 RESID 79 (K): N 118.842 118.842 118.897 -0.055 RESID 79 (K): HA 3.962 3.962 4.102 -0.140 RESID 79 (K): C 179.729 179.729 179.463 0.266 RESID 79 (K): CA 59.741 59.741 58.547 1.194 RESID 79 (K): CB 32.430 32.430 31.900 0.530 RESID 79 (K): H 7.756 7.756 7.443 0.313 RESID 80 (L): N 120.440 120.440 119.587 0.853 RESID 80 (L): HA 4.053 4.053 4.242 -0.189 RESID 80 (L): C 178.939 178.939 179.405 -0.466 RESID 80 (L): CA 57.955 57.955 56.900 1.055 RESID 80 (L): CB 41.676 41.676 40.925 0.751 RESID 80 (L): H 7.805 7.805 7.828 -0.023 RESID 81 (L): N 119.519 119.519 121.720 -2.201 RESID 81 (L): HA 3.955 3.955 3.998 -0.043 RESID 81 (L): C 179.366 179.366 178.527 0.839 RESID 81 (L): CA 57.776 57.776 58.333 -0.557 RESID 81 (L): CB 41.617 41.617 41.743 -0.126 RESID 81 (L): H 8.423 8.423 8.234 0.189 RESID 82 (K): N 119.070 119.070 117.650 1.420 RESID 82 (K): HA 4.131 4.131 4.001 0.130 RESID 82 (K): C 179.237 179.237 178.125 1.112 RESID 82 (K): CA 58.872 58.872 58.765 0.107 RESID 82 (K): CB 32.212 32.212 32.492 -0.280 RESID 82 (K): H 7.804 7.804 7.888 -0.084 RESID 83 (K): N 119.647 119.647 117.489 2.158 RESID 83 (K): HA 4.241 4.241 4.118 0.123 RESID 83 (K): C 178.234 178.234 178.413 -0.179 RESID 83 (K): CA 57.328 57.328 57.911 -0.583 RESID 83 (K): CB 32.189 32.189 32.252 -0.063 RESID 83 (K): H 7.737 7.737 7.813 -0.076 RESID 84 (A): N 122.121 122.121 119.614 2.507 RESID 84 (A): HA 4.070 4.070 4.227 -0.157 RESID 84 (A): C 179.003 179.003 177.596 1.407 RESID 84 (A): CA 53.922 53.922 53.888 0.034 RESID 84 (A): CB 18.175 18.175 19.608 -1.433 RESID 84 (A): H 8.259 8.259 7.769 0.490 RESID 85 (G): N 105.518 105.518 104.706 0.812 RESID 85 (G): C 174.759 174.759 172.628 2.131 RESID 85 (G): CA 45.737 45.737 45.045 0.692 RESID 85 (G): H 8.191 8.191 7.755 0.436 RESID 86 (S): N 114.680 114.680 114.306 0.374 RESID 86 (S): HA 4.512 4.512 4.082 0.430 RESID 86 (S): C 174.452 174.452 174.246 0.206 RESID 86 (S): CA 58.641 58.641 59.546 -0.905 RESID 86 (S): CB 63.751 63.751 63.543 0.208 RESID 86 (S): H 7.884 7.884 8.262 -0.378 RESID 87 (L): N 122.300 122.300 116.654 5.646 RESID 87 (L): HA 4.332 4.332 4.136 0.196 RESID 87 (L): C 176.845 176.845 176.348 0.497 RESID 87 (L): CA 54.992 54.992 55.499 -0.507 RESID 87 (L): CB 41.924 41.924 40.522 1.402 RESID 87 (L): H 7.806 7.806 7.968 -0.162 RESID 88 (V): N 120.869 120.869 115.877 4.992 RESID 88 (V): HA 4.387 4.387 4.364 0.023 RESID 88 (V): C 174.367 174.367 175.376 -1.009 RESID 88 (V): CA 59.756 59.756 60.589 -0.833 RESID 88 (V): CB 32.378 32.378 32.315 0.063 RESID 88 (V): H 7.849 7.849 7.579 0.270 RESID 89 (P): HA 4.412 4.412 4.489 -0.077 RESID 89 (P): C 176.898 176.898 175.920 0.978 RESID 89 (P): CA 62.929 62.929 62.636 0.293 RESID 89 (P): CB 31.926 31.926 29.971 1.955 RESID 90 (R): N 121.893 121.893 122.746 -0.853 RESID 90 (R): HA 4.291 4.291 4.426 -0.135 RESID 90 (R): C 177.081 177.081 177.062 0.019 RESID 90 (R): CA 56.325 56.325 55.759 0.566 RESID 90 (R): CB 30.554 30.554 30.669 -0.115 RESID 90 (R): H 8.528 8.528 7.939 0.589 RESID 91 (G): N 109.932 109.932 114.097 -4.165 RESID 91 (G): C 174.324 174.324 174.555 -0.231 RESID 91 (G): CA 45.293 45.293 44.990 0.303 RESID 91 (G): H 8.551 8.551 8.933 -0.382 RESID 92 (S): N 115.612 115.612 118.153 -2.541 RESID 92 (S): HA 4.407 4.407 4.437 -0.030 RESID 92 (S): C 174.463 174.463 175.089 -0.626 RESID 92 (S): CA 58.310 58.310 58.450 -0.140 RESID 92 (S): CB 63.616 63.616 64.347 -0.731 RESID 92 (S): H 8.183 8.183 7.785 0.398 RESID 93 (Y): N 122.140 122.140 123.058 -0.918 RESID 93 (Y): HA 4.506 4.506 4.481 0.025 RESID 93 (Y): C 175.659 175.659 176.303 -0.644 RESID 93 (Y): CA 58.105 58.105 58.602 -0.497 RESID 93 (Y): CB 38.291 38.291 38.874 -0.584 RESID 93 (Y): H 8.206 8.206 8.084 0.122 RESID 94 (L): N 123.025 123.025 123.895 -0.870 RESID 94 (L): HA 4.199 4.199 4.292 -0.093 RESID 94 (L): C 177.037 177.037 177.360 -0.323 RESID 94 (L): CA 54.945 54.945 55.918 -0.973 RESID 94 (L): CB 42.166 42.166 42.181 -0.014 RESID 94 (L): H 8.007 8.007 8.453 -0.446 RESID 95 (E): N 120.848 120.848 118.630 2.218 RESID 95 (E): HA 4.116 4.116 4.777 -0.661 RESID 95 (E): C 176.268 176.268 175.468 0.800 RESID 95 (E): CA 56.713 56.713 56.175 0.538 RESID 95 (E): CB 30.046 30.046 31.142 -1.096 RESID 95 (E): H 8.141 8.141 8.152 -0.011 RESID 96 (H): N 119.288 119.288 123.161 -3.873 RESID 96 (H): HA 4.570 4.570 4.850 -0.280 RESID 96 (H): C 174.100 174.100 173.865 0.235 RESID 96 (H): CA 55.839 55.839 56.260 -0.421 RESID 96 (H): CB 30.404 30.404 30.617 -0.213 RESID 96 (H): H 8.144 8.144 8.708 -0.564 RESID 97 (H): N 125.622 125.622 119.462 6.160 RESID 97 (H): C 179.480 179.480 174.823 4.657 RESID 97 (H): CA 57.447 57.447 55.615 1.832 RESID 97 (H): CB 30.754 30.754 28.479 2.275 RESID 97 (H): H 8.017 8.017 8.008 0.009 N HA C CA CB H RESID 3 (E): -1.294 -0.273 1.739 2.085 -1.009 0.372 RESID 4 (E): 1.732 -0.532 0.843 2.082 -0.863 0.820 RESID 5 (R): -1.841 -0.237 -0.818 0.407 -0.571 -0.145 RESID 6 (K): 0.009 -0.096 0.359 0.682 0.193 0.263 RESID 7 (K): -1.831 0.008 0.419 0.045 0.381 -0.040 RESID 8 (L): 0.124 0.001 -0.272 -0.206 -0.434 -0.025 RESID 9 (L): 1.596 0.026 -0.128 0.444 -0.214 0.414 RESID 10 (E): -0.741 0.047 0.727 -0.160 0.328 -0.170 RESID 11 (K): -0.693 0.004 -0.171 -0.363 -0.500 -0.028 RESID 12 (L): -0.421 -0.158 -0.583 -0.307 0.337 0.281 RESID 13 (E): -1.006 -0.188 -1.297 0.386 0.270 0.435 RESID 14 (K): -1.027 0.029 0.002 -0.292 -0.203 -0.282 RESID 15 (I): -1.234 0.110 0.102 -0.147 0.518 0.093 RESID 16 (L): -1.067 -0.025 0.937 -0.707 -0.382 0.775 RESID 17 (D): 1.092 -0.084 -0.620 0.093 -0.863 0.042 RESID 18 (E): 0.021 -0.030 0.396 0.434 -0.494 -0.146 RESID 19 (V): -1.213 -0.167 -0.365 -0.191 0.076 0.395 RESID 20 (T): -2.210 -0.280 -0.701 -0.569 0.148 -0.149 RESID 21 (D): -0.849 -0.090 -0.548 -0.093 -0.013 0.216 RESID 22 (G): 0.045 ----- -0.391 -0.094 ----- 0.184 RESID 23 (A): -0.686 0.159 -1.092 -0.714 -0.882 0.156 RESID 24 (P): ----- 0.310 1.147 -1.913 -0.144 ----- RESID 25 (D): 6.811 -0.477 1.271 4.122 -1.110 0.789 RESID 26 (E): -3.700 -0.019 -0.260 0.830 -0.672 0.487 RESID 27 (A): -2.322 0.403 -0.623 -1.571 1.639 -0.982 RESID 28 (R): 1.071 -0.375 -0.156 1.088 -0.791 -0.081 RESID 29 (E): -1.902 -0.018 0.214 0.127 0.044 0.854 RESID 30 (R): -0.463 0.005 0.250 0.212 0.076 0.264 RESID 31 (I): 1.600 -0.184 -1.149 -1.125 -0.467 0.665 RESID 32 (E): 0.425 -0.066 0.346 -0.181 0.358 0.223 RESID 33 (K): -0.163 -0.030 -1.016 0.101 -0.530 0.247 RESID 34 (L): 0.707 0.031 0.642 0.810 -0.065 0.053 RESID 35 (A): -3.364 -0.028 0.302 -0.616 -0.036 0.090 RESID 36 (K): -0.053 -0.045 -0.140 -0.199 -0.327 0.119 RESID 37 (D): 0.491 -0.026 0.934 0.227 -0.652 0.591 RESID 38 (V): -1.059 -0.009 -0.849 -0.168 0.068 0.618 RESID 39 (K): -0.015 -0.124 -0.471 0.535 0.699 -0.106 RESID 40 (D): -0.450 -0.088 -0.290 -0.862 -0.598 0.729 RESID 41 (E): 1.565 -0.040 -0.645 -0.530 0.444 0.281 RESID 42 (L): 1.612 0.094 -0.678 -0.097 0.269 0.442 RESID 43 (E): 0.186 -0.061 0.724 0.389 -0.690 0.189 RESID 44 (E): 0.968 -0.033 1.657 0.384 -0.399 0.413 RESID 45 (G): -3.695 ----- 0.713 0.193 ----- -0.265 RESID 46 (D): -1.896 -0.165 0.812 -0.643 -1.028 0.197 RESID 47 (A): -3.481 0.149 -0.443 -0.848 0.154 -0.105 RESID 48 (K): -1.432 -0.107 -0.383 0.797 0.320 0.131 RESID 49 (N): -1.740 0.005 -0.072 -0.239 -0.140 -0.132 RESID 50 (M): 0.714 -0.039 0.124 0.365 0.608 0.666 RESID 51 (I): 0.053 0.030 -0.201 -0.306 -0.205 0.418 RESID 52 (E): 1.526 -0.172 -0.706 0.766 -0.016 0.400 RESID 53 (K): 0.105 -0.059 0.815 0.615 0.325 0.064 RESID 54 (F): -1.879 -0.143 -0.332 0.654 -0.131 -0.171 RESID 55 (R): 1.499 -0.073 0.164 0.923 2.634 0.940 RESID 56 (D): 0.001 -0.075 0.942 0.164 -0.851 0.814 RESID 57 (E): 1.140 0.018 0.959 0.014 0.081 0.250 RESID 58 (M): -0.441 0.199 0.366 0.715 -0.087 0.299 RESID 59 (E): 0.913 -0.002 0.187 0.086 -0.214 0.808 RESID 60 (Q): -1.730 -0.098 -0.611 -0.585 -0.575 0.133 RESID 61 (M): 2.440 -0.189 0.249 0.574 -0.073 -0.026 RESID 62 (Y): -4.150 -0.114 -1.004 -0.748 -0.142 0.122 RESID 63 (K): 0.960 -0.064 0.268 1.727 -0.048 -0.043 RESID 64 (D): -2.794 0.034 0.403 -0.492 -1.001 0.108 RESID 65 (A): 1.064 -0.098 5.837 0.193 -2.232 -0.128 RESID 66 (P): ----- -0.836 ----- 1.954 -0.906 ----- RESID 67 (N): ----- -0.130 ----- 2.693 2.154 ----- RESID 68 (A): ----- -0.230 1.700 2.658 -0.332 ----- RESID 69 (V): -0.785 -0.226 1.186 1.609 0.168 -0.231 RESID 70 (M): -1.229 0.377 0.198 -2.951 -0.342 0.065 RESID 71 (E): -0.071 -0.064 0.168 0.311 0.343 0.247 RESID 72 (Q): 0.102 0.034 -0.337 0.022 -0.773 -0.129 RESID 73 (L): 0.425 -0.028 0.238 0.510 -0.403 -0.019 RESID 74 (L): -0.627 0.095 0.659 -0.180 -0.641 0.561 RESID 75 (E): 1.051 0.162 1.012 -0.277 -0.651 -0.376 RESID 76 (E): -0.844 -0.020 1.242 0.364 0.200 0.380 RESID 77 (I): 1.546 0.148 -0.575 -1.283 -0.535 1.165 RESID 78 (E): 2.138 0.193 0.969 -0.351 -0.257 -0.124 RESID 79 (K): -0.055 -0.140 0.266 1.194 0.530 0.313 RESID 80 (L): 0.853 -0.189 -0.466 1.055 0.751 -0.023 RESID 81 (L): -2.201 -0.043 0.839 -0.557 -0.126 0.189 RESID 82 (K): 1.420 0.130 1.112 0.107 -0.280 -0.084 RESID 83 (K): 2.158 0.123 -0.179 -0.583 -0.063 -0.076 RESID 84 (A): 2.507 -0.157 1.407 0.034 -1.433 0.490 RESID 85 (G): 0.812 ----- 2.131 0.692 ----- 0.436 RESID 86 (S): 0.374 0.430 0.206 -0.905 0.208 -0.378 RESID 87 (L): 5.646 0.196 0.497 -0.507 1.402 -0.162 RESID 88 (V): 4.992 0.023 -1.009 -0.833 0.063 0.270 RESID 89 (P): ----- -0.077 0.978 0.293 1.955 ----- RESID 90 (R): -0.853 -0.135 0.019 0.566 -0.115 0.589 RESID 91 (G): -4.165 ----- -0.231 0.303 ----- -0.382 RESID 92 (S): -2.541 -0.030 -0.626 -0.140 -0.731 0.398 RESID 93 (Y): -0.918 0.025 -0.644 -0.497 -0.584 0.122 RESID 94 (L): -0.870 -0.093 -0.323 -0.973 -0.014 -0.446 RESID 95 (E): 2.218 -0.661 0.800 0.538 -1.096 -0.011 RESID 96 (H): -3.873 -0.280 0.235 -0.421 -0.213 -0.564 RESID 97 (H): 6.160 ----- 4.657 1.832 2.275 0.009 DATA CS_STAT_INFO N RMS: 2.039 ppm Count: 90 Average Difference: 0.100 +/- 2.048 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 99 Average Difference: 0.052 +/- 0.187 ppm DATA CS_STAT_INFO C RMS: 1.080 ppm Count: 94 Average Difference: -0.271 +/- 1.051 ppm DATA CS_STAT_INFO CA RMS: 0.989 ppm Count: 96 Average Difference: -0.142 +/- 0.984 ppm DATA CS_STAT_INFO CB RMS: 0.761 ppm Count: 92 Average Difference: 0.094 +/- 0.759 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 90 Average Difference: -0.178 +/- 0.367 ppm