For BMRB entry 18322: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.201 4.201 3.766 0.435 RESID 2 (V): C 175.807 175.807 175.568 0.239 RESID 2 (V): CA 62.405 62.405 63.371 -0.966 RESID 2 (V): CB 32.771 32.771 29.873 2.898 RESID 3 (T): N 119.400 119.400 113.291 6.109 RESID 3 (T): HA 4.264 4.264 4.170 0.094 RESID 3 (T): C 173.768 173.768 174.980 -1.212 RESID 3 (T): CA 61.695 61.695 62.886 -1.191 RESID 3 (T): CB 69.866 69.866 68.876 0.990 RESID 3 (T): H 8.275 8.275 7.847 0.428 RESID 4 (A): N 126.744 126.744 123.755 2.989 RESID 4 (A): HA 4.186 4.186 4.482 -0.296 RESID 4 (A): C 177.004 177.004 176.215 0.789 RESID 4 (A): CA 52.136 52.136 50.850 1.286 RESID 4 (A): CB 19.538 19.538 18.038 1.500 RESID 4 (A): H 8.389 8.389 8.073 0.316 RESID 5 (A): N 123.625 123.625 125.637 -2.012 RESID 5 (A): HA 4.265 4.265 4.179 0.086 RESID 5 (A): C 176.349 176.349 176.069 0.280 RESID 5 (A): CA 52.924 52.924 54.259 -1.335 RESID 5 (A): CB 19.433 19.433 19.665 -0.232 RESID 5 (A): H 8.401 8.401 7.910 0.491 RESID 6 (L): N 116.180 116.180 110.181 5.999 RESID 6 (L): HA 4.619 4.619 5.420 -0.801 RESID 6 (L): C 175.053 175.053 174.752 0.301 RESID 6 (L): CA 54.302 54.302 53.070 1.232 RESID 6 (L): CB 44.422 44.422 45.364 -0.942 RESID 6 (L): H 7.503 7.503 7.443 0.060 RESID 7 (T): N 119.912 119.912 119.090 0.822 RESID 7 (T): HA 4.919 4.919 5.018 -0.099 RESID 7 (T): C 172.579 172.579 174.103 -1.524 RESID 7 (T): CA 61.651 61.651 61.754 -0.103 RESID 7 (T): CB 70.791 70.791 69.641 1.150 RESID 7 (T): H 8.274 8.274 8.841 -0.567 RESID 8 (I): N 124.516 124.516 127.515 -2.999 RESID 8 (I): HA 4.657 4.657 4.173 0.484 RESID 8 (I): C 172.580 172.580 174.560 -1.980 RESID 8 (I): CA 59.183 59.183 61.065 -1.882 RESID 8 (I): CB 39.991 39.991 38.656 1.335 RESID 8 (I): H 9.057 9.057 9.143 -0.086 RESID 9 (Y): N 128.834 128.834 128.810 0.024 RESID 9 (Y): HA 5.431 5.431 5.495 -0.064 RESID 9 (Y): C 176.588 176.588 175.357 1.231 RESID 9 (Y): CA 57.313 57.313 56.291 1.022 RESID 9 (Y): CB 39.309 39.309 39.544 -0.235 RESID 9 (Y): H 9.251 9.251 9.112 0.139 RESID 10 (T): N 112.113 112.113 116.779 -4.666 RESID 10 (T): HA 5.199 5.199 4.627 0.572 RESID 10 (T): C 175.024 175.024 172.499 2.525 RESID 10 (T): CA 59.817 59.817 60.318 -0.501 RESID 10 (T): CB 72.322 72.322 71.063 1.259 RESID 10 (T): H 8.775 8.775 8.141 0.634 RESID 11 (T): N 104.134 104.134 114.649 -10.515 RESID 11 (T): HA 4.571 4.571 5.103 -0.532 RESID 11 (T): C 176.138 176.138 175.553 0.585 RESID 11 (T): CA 60.910 60.910 59.977 0.933 RESID 11 (T): CB 72.028 72.028 69.962 2.066 RESID 11 (T): H 7.089 7.089 8.249 -1.161 RESID 12 (S): N 115.485 115.485 118.181 -2.696 RESID 12 (S): HA 4.072 4.072 4.394 -0.322 RESID 12 (S): C 175.207 175.207 175.940 -0.733 RESID 12 (S): CA 61.033 61.033 61.005 0.028 RESID 12 (S): CB 63.240 63.240 63.443 -0.202 RESID 12 (S): H 9.215 9.215 8.899 0.316 RESID 13 (W): N 116.393 116.393 117.102 -0.709 RESID 13 (W): HA 4.761 4.761 4.710 0.051 RESID 13 (W): C 175.922 175.922 175.365 0.557 RESID 13 (W): CA 54.108 54.108 55.334 -1.226 RESID 13 (W): CB 29.773 29.773 27.381 2.393 RESID 13 (W): H 6.934 6.934 7.916 -0.982 RESID 14 (C): N 125.897 125.897 120.839 5.058 RESID 14 (C): HA 4.230 4.230 4.258 -0.028 RESID 14 (C): C 178.318 178.318 176.257 2.061 RESID 14 (C): CA 60.580 60.580 59.384 1.196 RESID 14 (C): CB 30.472 30.472 29.998 0.474 RESID 14 (C): H 6.254 6.254 7.050 -0.796 RESID 15 (G): N 119.671 119.671 110.797 8.874 RESID 15 (G): C 176.991 176.991 175.242 1.749 RESID 15 (G): CA 47.401 47.401 46.343 1.058 RESID 15 (G): H 9.023 9.023 8.877 0.146 RESID 16 (Y): N 127.153 127.153 120.283 6.870 RESID 16 (Y): HA 4.251 4.251 4.414 -0.163 RESID 16 (Y): C 180.600 180.600 177.440 3.160 RESID 16 (Y): CA 61.912 61.912 59.159 2.753 RESID 16 (Y): CB 37.749 37.749 37.596 0.153 RESID 16 (Y): H 9.567 9.567 7.386 2.181 RESID 17 (C): N 127.724 127.724 118.750 8.974 RESID 17 (C): HA 3.796 3.796 4.063 -0.267 RESID 17 (C): C 176.170 176.170 176.648 -0.478 RESID 17 (C): CA 64.998 64.998 61.968 3.030 RESID 17 (C): CB 28.616 28.616 27.158 1.458 RESID 17 (C): H 9.819 9.819 8.041 1.778 RESID 18 (L): N 120.018 120.018 118.122 1.896 RESID 18 (L): HA 3.956 3.956 4.239 -0.283 RESID 18 (L): C 179.462 179.462 178.275 1.187 RESID 18 (L): CA 58.651 58.651 57.038 1.613 RESID 18 (L): CB 41.547 41.547 41.236 0.311 RESID 18 (L): H 7.780 7.780 7.989 -0.209 RESID 19 (R): N 119.445 119.445 119.620 -0.175 RESID 19 (R): HA 3.996 3.996 4.099 -0.103 RESID 19 (R): C 179.106 179.106 178.941 0.165 RESID 19 (R): CA 60.002 60.002 58.053 1.949 RESID 19 (R): CB 30.420 30.420 29.282 1.138 RESID 19 (R): H 8.115 8.115 7.863 0.252 RESID 20 (L): N 120.995 120.995 121.338 -0.343 RESID 20 (L): HA 4.304 4.304 4.109 0.195 RESID 20 (L): C 178.174 178.174 178.276 -0.102 RESID 20 (L): CA 57.978 57.978 57.289 0.689 RESID 20 (L): CB 40.945 40.945 41.577 -0.632 RESID 20 (L): H 7.999 7.999 8.382 -0.383 RESID 21 (K): N 118.260 118.260 118.801 -0.541 RESID 21 (K): HA 3.338 3.338 3.808 -0.470 RESID 21 (K): C 179.192 179.192 179.464 -0.272 RESID 21 (K): CA 61.415 61.415 59.545 1.870 RESID 21 (K): CB 31.791 31.791 31.515 0.276 RESID 21 (K): H 8.106 8.106 8.073 0.033 RESID 22 (T): N 115.320 115.320 115.787 -0.467 RESID 22 (T): HA 3.906 3.906 3.993 -0.087 RESID 22 (T): C 176.569 176.569 176.057 0.512 RESID 22 (T): CA 66.851 66.851 66.697 0.154 RESID 22 (T): CB 68.873 68.873 68.591 0.282 RESID 22 (T): H 8.157 8.157 7.612 0.545 RESID 23 (A): N 125.271 125.271 124.425 0.846 RESID 23 (A): HA 4.304 4.304 4.119 0.185 RESID 23 (A): C 181.072 181.072 179.607 1.465 RESID 23 (A): CA 55.083 55.083 54.981 0.102 RESID 23 (A): CB 19.095 19.095 18.229 0.866 RESID 23 (A): H 7.956 7.956 7.404 0.552 RESID 24 (L): N 120.236 120.236 117.819 2.417 RESID 24 (L): HA 4.028 4.028 3.942 0.086 RESID 24 (L): C 179.677 179.677 179.338 0.339 RESID 24 (L): CA 58.881 58.881 57.849 1.032 RESID 24 (L): CB 40.004 40.004 41.645 -1.641 RESID 24 (L): H 8.943 8.943 8.262 0.681 RESID 25 (T): N 118.461 118.461 115.953 2.508 RESID 25 (T): HA 4.211 4.211 4.069 0.142 RESID 25 (T): C 178.558 178.558 177.058 1.500 RESID 25 (T): CA 67.151 67.151 66.831 0.320 RESID 25 (T): CB 68.653 68.653 68.701 -0.048 RESID 25 (T): H 8.573 8.573 8.455 0.118 RESID 26 (A): N 126.132 126.132 122.085 4.047 RESID 26 (A): HA 4.189 4.189 4.229 -0.040 RESID 26 (A): C 178.576 178.576 178.014 0.562 RESID 26 (A): CA 55.161 55.161 54.175 0.986 RESID 26 (A): CB 17.902 17.902 18.317 -0.415 RESID 26 (A): H 8.356 8.356 7.977 0.379 RESID 27 (N): N 114.678 114.678 115.192 -0.514 RESID 27 (N): HA 4.685 4.685 4.844 -0.159 RESID 27 (N): C 172.743 172.743 174.795 -2.052 RESID 27 (N): CA 53.767 53.767 52.803 0.964 RESID 27 (N): CB 40.638 40.638 39.529 1.109 RESID 27 (N): H 7.473 7.473 7.575 -0.102 RESID 28 (R): N 115.726 115.726 115.840 -0.114 RESID 28 (R): HA 3.950 3.950 3.960 -0.010 RESID 28 (R): C 175.079 175.079 175.285 -0.206 RESID 28 (R): CA 57.092 57.092 57.143 -0.051 RESID 28 (R): CB 26.396 26.396 27.220 -0.824 RESID 28 (R): H 8.164 8.164 7.864 0.300 RESID 29 (I): N 121.060 121.060 119.432 1.628 RESID 29 (I): HA 4.104 4.104 4.097 0.007 RESID 29 (I): C 175.053 175.053 175.887 -0.834 RESID 29 (I): CA 60.615 60.615 61.532 -0.917 RESID 29 (I): CB 38.596 38.596 38.304 0.292 RESID 29 (I): H 8.026 8.026 8.038 -0.012 RESID 30 (A): N 131.170 131.170 132.002 -0.832 RESID 30 (A): HA 4.180 4.180 4.418 -0.238 RESID 30 (A): C 176.389 176.389 175.838 0.551 RESID 30 (A): CA 51.873 51.873 51.956 -0.083 RESID 30 (A): CB 19.603 19.603 19.544 0.059 RESID 30 (A): H 8.330 8.330 8.471 -0.141 RESID 31 (Y): N 114.343 114.343 119.376 -5.033 RESID 31 (Y): HA 5.083 5.083 5.073 0.010 RESID 31 (Y): C 173.462 173.462 173.575 -0.113 RESID 31 (Y): CA 55.514 55.514 55.009 0.505 RESID 31 (Y): CB 41.073 41.073 40.325 0.748 RESID 31 (Y): H 7.532 7.532 7.834 -0.302 RESID 32 (D): N 121.053 121.053 119.943 1.110 RESID 32 (D): HA 4.929 4.929 4.971 -0.042 RESID 32 (D): C 174.554 174.554 174.199 0.355 RESID 32 (D): CA 52.945 52.945 52.655 0.290 RESID 32 (D): CB 42.657 42.657 44.115 -1.458 RESID 32 (D): H 8.475 8.475 9.042 -0.567 RESID 33 (E): N 125.205 125.205 122.435 2.770 RESID 33 (E): HA 5.169 5.169 5.218 -0.049 RESID 33 (E): C 175.104 175.104 174.820 0.284 RESID 33 (E): CA 54.565 54.565 54.625 -0.060 RESID 33 (E): CB 32.354 32.354 33.200 -0.846 RESID 33 (E): H 8.856 8.856 8.565 0.291 RESID 34 (V): N 128.952 128.952 121.654 7.298 RESID 34 (V): HA 4.039 4.039 4.474 -0.435 RESID 34 (V): C 173.527 173.527 173.777 -0.250 RESID 34 (V): CA 61.477 61.477 60.395 1.082 RESID 34 (V): CB 34.258 34.258 36.463 -2.205 RESID 34 (V): H 8.765 8.765 8.622 0.143 RESID 35 (D): N 127.285 127.285 126.414 0.871 RESID 35 (D): HA 4.971 4.971 5.254 -0.283 RESID 35 (D): C 179.431 179.431 177.859 1.572 RESID 35 (D): CA 52.699 52.699 53.633 -0.934 RESID 35 (D): CB 41.969 41.969 42.076 -0.107 RESID 35 (D): H 8.406 8.406 8.400 0.006 RESID 36 (I): N 120.558 120.558 120.735 -0.177 RESID 36 (I): HA 4.344 4.344 4.282 0.062 RESID 36 (I): C 177.085 177.085 176.951 0.134 RESID 36 (I): CA 63.818 63.818 63.327 0.491 RESID 36 (I): CB 37.927 37.927 38.650 -0.723 RESID 36 (I): H 9.093 9.093 8.206 0.887 RESID 37 (E): N 121.671 121.671 117.872 3.799 RESID 37 (E): HA 4.150 4.150 4.178 -0.028 RESID 37 (E): C 177.162 177.162 177.092 0.070 RESID 37 (E): CA 58.350 58.350 58.222 0.128 RESID 37 (E): CB 29.170 29.170 29.486 -0.316 RESID 37 (E): H 8.803 8.803 8.374 0.429 RESID 38 (H): N 114.690 114.690 119.255 -4.565 RESID 38 (H): HA 4.873 4.873 4.588 0.285 RESID 38 (H): C 174.121 174.121 175.404 -1.283 RESID 38 (H): CA 55.160 55.160 58.538 -3.378 RESID 38 (H): CB 30.938 30.938 31.155 -0.217 RESID 38 (H): H 7.718 7.718 7.981 -0.263 RESID 39 (N): N 118.085 118.085 118.988 -0.903 RESID 39 (N): HA 4.904 4.904 4.848 0.056 RESID 39 (N): C 173.612 173.612 174.935 -1.323 RESID 39 (N): CA 52.688 52.688 52.213 0.475 RESID 39 (N): CB 39.540 39.540 37.893 1.647 RESID 39 (N): H 7.100 7.100 7.924 -0.824 RESID 40 (R): N 126.810 126.810 127.088 -0.278 RESID 40 (R): HA 4.150 4.150 3.874 0.276 RESID 40 (R): C 178.335 178.335 177.533 0.802 RESID 40 (R): CA 59.428 59.428 60.545 -1.117 RESID 40 (R): CB 29.936 29.936 30.351 -0.415 RESID 40 (R): H 8.781 8.781 7.825 0.956 RESID 41 (A): N 122.220 122.220 120.577 1.643 RESID 41 (A): HA 4.215 4.215 4.182 0.033 RESID 41 (A): C 181.210 181.210 179.269 1.941 RESID 41 (A): CA 55.061 55.061 54.499 0.562 RESID 41 (A): CB 17.757 17.757 17.874 -0.117 RESID 41 (A): H 8.463 8.463 8.391 0.072 RESID 42 (A): N 122.574 122.574 121.654 0.920 RESID 42 (A): HA 4.237 4.237 3.784 0.453 RESID 42 (A): C 178.954 178.954 178.933 0.021 RESID 42 (A): CA 54.451 54.451 54.347 0.104 RESID 42 (A): CB 19.739 19.739 18.141 1.598 RESID 42 (A): H 7.991 7.991 7.329 0.662 RESID 43 (A): N 121.066 121.066 121.478 -0.412 RESID 43 (A): HA 3.808 3.808 3.920 -0.112 RESID 43 (A): C 180.048 180.048 179.689 0.359 RESID 43 (A): CA 56.153 56.153 55.229 0.924 RESID 43 (A): CB 17.981 17.981 18.166 -0.185 RESID 43 (A): H 8.138 8.138 8.586 -0.448 RESID 44 (E): N 117.302 117.302 119.359 -2.057 RESID 44 (E): HA 3.957 3.957 4.056 -0.099 RESID 44 (E): C 179.671 179.671 178.511 1.160 RESID 44 (E): CA 58.957 58.957 58.977 -0.020 RESID 44 (E): CB 29.128 29.128 29.472 -0.344 RESID 44 (E): H 8.232 8.232 8.145 0.087 RESID 45 (F): N 122.365 122.365 120.894 1.471 RESID 45 (F): HA 4.232 4.232 4.130 0.102 RESID 45 (F): C 178.049 178.049 177.267 0.782 RESID 45 (F): CA 61.160 61.160 61.596 -0.436 RESID 45 (F): CB 38.182 38.182 39.111 -0.929 RESID 45 (F): H 8.084 8.084 7.822 0.262 RESID 46 (V): N 120.108 120.108 118.607 1.501 RESID 46 (V): HA 2.938 2.938 3.426 -0.488 RESID 46 (V): C 178.854 178.854 177.807 1.047 RESID 46 (V): CA 67.122 67.122 65.476 1.646 RESID 46 (V): CB 31.127 31.127 31.835 -0.708 RESID 46 (V): H 8.324 8.324 8.518 -0.194 RESID 47 (G): N 106.139 106.139 105.026 1.113 RESID 47 (G): C 176.669 176.669 175.650 1.019 RESID 47 (G): CA 46.679 46.679 47.041 -0.362 RESID 47 (G): H 8.135 8.135 8.389 -0.254 RESID 48 (S): N 118.815 118.815 116.530 2.285 RESID 48 (S): HA 4.197 4.197 4.242 -0.045 RESID 48 (S): C 176.535 176.535 175.609 0.926 RESID 48 (S): CA 61.406 61.406 61.187 0.219 RESID 48 (S): CB 62.702 62.702 63.578 -0.876 RESID 48 (S): H 8.007 8.007 7.456 0.551 RESID 49 (V): N 115.282 115.282 114.929 0.353 RESID 49 (V): HA 4.318 4.318 4.099 0.219 RESID 49 (V): C 175.840 175.840 174.755 1.085 RESID 49 (V): CA 62.180 62.180 61.397 0.784 RESID 49 (V): CB 31.266 31.266 31.417 -0.151 RESID 49 (V): H 7.032 7.032 7.247 -0.215 RESID 50 (N): N 119.756 119.756 119.458 0.298 RESID 50 (N): HA 5.109 5.109 4.798 0.311 RESID 50 (N): C 176.413 176.413 176.078 0.335 RESID 50 (N): CA 53.474 53.474 52.921 0.553 RESID 50 (N): CB 40.662 40.662 40.463 0.199 RESID 50 (N): H 7.365 7.365 7.399 -0.034 RESID 51 (G): N 110.461 110.461 107.139 3.322 RESID 51 (G): C 174.958 174.958 175.034 -0.076 RESID 51 (G): CA 47.509 47.509 45.329 2.180 RESID 51 (G): H 8.534 8.534 8.817 -0.283 RESID 52 (G): N 106.648 106.648 115.184 -8.536 RESID 52 (G): C 174.101 174.101 173.549 0.552 RESID 52 (G): CA 44.416 44.416 45.579 -1.163 RESID 52 (G): H 8.819 8.819 8.408 0.411 RESID 53 (N): N 119.237 119.237 118.704 0.533 RESID 53 (N): HA 4.730 4.730 4.903 -0.173 RESID 53 (N): C 174.758 174.758 173.746 1.012 RESID 53 (N): CA 52.637 52.637 51.466 1.171 RESID 53 (N): CB 40.147 40.147 40.641 -0.494 RESID 53 (N): H 7.337 7.337 7.938 -0.601 RESID 54 (R): N 124.880 124.880 118.637 6.243 RESID 54 (R): HA 4.113 4.113 4.192 -0.079 RESID 54 (R): C 174.761 174.761 175.596 -0.835 RESID 54 (R): CA 55.176 55.176 57.345 -2.169 RESID 54 (R): CB 27.519 27.519 28.961 -1.442 RESID 54 (R): H 8.773 8.773 8.671 0.102 RESID 55 (T): N 117.868 117.868 117.741 0.127 RESID 55 (T): HA 4.000 4.000 4.477 -0.477 RESID 55 (T): C 172.262 172.262 172.911 -0.649 RESID 55 (T): CA 63.305 63.305 62.894 0.411 RESID 55 (T): CB 69.241 69.241 70.963 -1.722 RESID 55 (T): H 6.979 6.979 9.504 -2.525 RESID 56 (V): N 117.571 117.571 120.120 -2.549 RESID 56 (V): HA 4.650 4.650 4.996 -0.346 RESID 56 (V): C 172.088 172.088 173.976 -1.888 RESID 56 (V): CA 57.163 57.163 57.802 -0.639 RESID 56 (V): CB 33.933 33.933 32.471 1.462 RESID 56 (V): H 8.042 8.042 8.291 -0.249 RESID 57 (P): HA 5.318 5.318 5.014 0.304 RESID 57 (P): C 177.528 177.528 176.406 1.122 RESID 57 (P): CA 61.782 61.782 62.705 -0.923 RESID 57 (P): CB 34.335 34.335 32.857 1.478 RESID 58 (T): N 121.164 121.164 115.591 5.573 RESID 58 (T): HA 5.042 5.042 4.891 0.151 RESID 58 (T): C 172.430 172.430 173.059 -0.629 RESID 58 (T): CA 63.593 63.593 61.888 1.705 RESID 58 (T): CB 71.690 71.690 72.508 -0.818 RESID 58 (T): H 8.288 8.288 8.722 -0.434 RESID 59 (V): N 127.110 127.110 120.944 6.166 RESID 59 (V): HA 4.928 4.928 5.032 -0.104 RESID 59 (V): C 173.138 173.138 174.093 -0.955 RESID 59 (V): CA 60.487 60.487 59.197 1.290 RESID 59 (V): CB 33.914 33.914 32.859 1.055 RESID 59 (V): H 9.379 9.379 8.613 0.766 RESID 60 (K): N 126.644 126.644 126.406 0.238 RESID 60 (K): HA 5.361 5.361 5.000 0.361 RESID 60 (K): C 175.442 175.442 175.555 -0.113 RESID 60 (K): CA 54.646 54.646 54.750 -0.104 RESID 60 (K): CB 37.493 37.493 34.549 2.944 RESID 60 (K): H 9.285 9.285 8.492 0.793 RESID 61 (F): N 126.808 126.808 124.286 2.522 RESID 61 (F): HA 4.732 4.732 5.038 -0.306 RESID 61 (F): C 178.125 178.125 177.556 0.569 RESID 61 (F): CA 58.056 58.056 57.671 0.385 RESID 61 (F): CB 41.219 41.219 40.389 0.830 RESID 61 (F): H 9.044 9.044 9.447 -0.403 RESID 62 (A): N 123.447 123.447 122.741 0.706 RESID 62 (A): HA 4.147 4.147 4.143 0.004 RESID 62 (A): C 177.730 177.730 177.457 0.273 RESID 62 (A): CA 54.923 54.923 54.288 0.635 RESID 62 (A): CB 19.249 19.249 18.809 0.440 RESID 62 (A): H 9.788 9.788 8.394 1.394 RESID 63 (D): N 113.469 113.469 113.998 -0.529 RESID 63 (D): HA 4.580 4.580 4.623 -0.043 RESID 63 (D): C 177.033 177.033 177.598 -0.565 RESID 63 (D): CA 53.116 53.116 53.748 -0.632 RESID 63 (D): CB 40.037 40.037 41.308 -1.271 RESID 63 (D): H 7.663 7.663 7.975 -0.312 RESID 64 (G): N 109.384 109.384 107.710 1.674 RESID 64 (G): C 173.663 173.663 174.791 -1.128 RESID 64 (G): CA 45.324 45.324 44.979 0.345 RESID 64 (G): H 8.362 8.362 8.165 0.197 RESID 65 (S): N 117.882 117.882 117.510 0.372 RESID 65 (S): HA 4.562 4.562 4.835 -0.273 RESID 65 (S): C 173.569 173.569 173.958 -0.389 RESID 65 (S): CA 58.949 58.949 58.477 0.472 RESID 65 (S): CB 64.638 64.638 64.727 -0.089 RESID 65 (S): H 8.283 8.283 8.691 -0.408 RESID 66 (T): N 106.791 106.791 113.230 -6.439 RESID 66 (T): HA 6.288 6.288 5.723 0.565 RESID 66 (T): C 175.785 175.785 174.363 1.422 RESID 66 (T): CA 59.427 59.427 60.140 -0.713 RESID 66 (T): CB 72.988 72.988 71.998 0.990 RESID 66 (T): H 8.226 8.226 8.259 -0.033 RESID 67 (L): N 117.788 117.788 121.943 -4.155 RESID 67 (L): HA 4.849 4.849 4.814 0.035 RESID 67 (L): C 175.963 175.963 176.162 -0.199 RESID 67 (L): CA 54.683 54.683 54.434 0.249 RESID 67 (L): CB 47.334 47.334 45.314 2.020 RESID 67 (L): H 8.773 8.773 8.864 -0.091 RESID 68 (T): N 120.907 120.907 119.865 1.042 RESID 68 (T): HA 4.564 4.564 4.060 0.504 RESID 68 (T): C 173.237 173.237 174.815 -1.578 RESID 68 (T): CA 62.985 62.985 63.285 -0.300 RESID 68 (T): CB 69.060 69.060 69.320 -0.260 RESID 68 (T): H 9.171 9.171 8.477 0.694 RESID 69 (N): N 123.642 123.642 124.525 -0.883 RESID 69 (N): HA 4.260 4.260 4.330 -0.070 RESID 69 (N): C 173.221 173.221 173.616 -0.395 RESID 69 (N): CA 53.660 53.660 53.261 0.399 RESID 69 (N): CB 38.251 38.251 38.194 0.057 RESID 69 (N): H 9.288 9.288 8.254 1.034 RESID 70 (P): HA 4.814 4.814 4.734 0.080 RESID 70 (P): C 176.468 176.468 175.693 0.775 RESID 70 (P): CA 62.766 62.766 61.958 0.808 RESID 70 (P): CB 32.409 32.409 33.419 -1.010 RESID 71 (S): N 114.367 114.367 114.842 -0.475 RESID 71 (S): HA 4.623 4.623 4.510 0.113 RESID 71 (S): C 176.365 176.365 175.860 0.505 RESID 71 (S): CA 56.490 56.490 57.257 -0.767 RESID 71 (S): CB 65.746 65.746 64.148 1.598 RESID 71 (S): H 8.746 8.746 9.010 -0.264 RESID 72 (A): N 123.713 123.713 124.953 -1.240 RESID 72 (A): HA 3.761 3.761 4.004 -0.243 RESID 72 (A): C 179.541 179.541 179.165 0.376 RESID 72 (A): CA 55.904 55.904 55.559 0.345 RESID 72 (A): CB 17.982 17.982 17.942 0.040 RESID 72 (A): H 9.318 9.318 8.771 0.547 RESID 73 (D): N 116.546 116.546 118.393 -1.847 RESID 73 (D): HA 4.334 4.334 4.300 0.034 RESID 73 (D): C 179.269 179.269 178.661 0.608 RESID 73 (D): CA 57.578 57.578 58.591 -1.013 RESID 73 (D): CB 40.305 40.305 40.115 0.190 RESID 73 (D): H 8.247 8.247 8.774 -0.527 RESID 74 (E): N 122.270 122.270 119.056 3.214 RESID 74 (E): HA 4.015 4.015 4.082 -0.067 RESID 74 (E): C 180.037 180.037 179.103 0.934 RESID 74 (E): CA 59.188 59.188 59.169 0.019 RESID 74 (E): CB 30.031 30.031 29.512 0.519 RESID 74 (E): H 7.879 7.879 8.471 -0.592 RESID 75 (V): N 120.570 120.570 116.772 3.798 RESID 75 (V): HA 3.677 3.677 4.055 -0.378 RESID 75 (V): C 177.019 177.019 177.694 -0.675 RESID 75 (V): CA 67.228 67.228 65.881 1.347 RESID 75 (V): CB 31.233 31.233 30.874 0.359 RESID 75 (V): H 7.954 7.954 8.127 -0.173 RESID 76 (K): N 118.912 118.912 121.599 -2.687 RESID 76 (K): HA 3.836 3.836 3.975 -0.139 RESID 76 (K): C 178.149 178.149 178.905 -0.756 RESID 76 (K): CA 60.418 60.418 60.058 0.360 RESID 76 (K): CB 32.404 32.404 31.992 0.412 RESID 76 (K): H 8.363 8.363 8.527 -0.164 RESID 77 (A): N 119.071 119.071 119.997 -0.926 RESID 77 (A): HA 4.072 4.072 4.015 0.057 RESID 77 (A): C 180.429 180.429 179.005 1.424 RESID 77 (A): CA 54.838 54.838 55.398 -0.560 RESID 77 (A): CB 18.161 18.161 18.470 -0.309 RESID 77 (A): H 7.942 7.942 8.097 -0.155 RESID 78 (K): N 120.160 120.160 118.252 1.908 RESID 78 (K): HA 3.981 3.981 4.113 -0.132 RESID 78 (K): C 177.947 177.947 178.660 -0.713 RESID 78 (K): CA 58.049 58.049 58.316 -0.267 RESID 78 (K): CB 31.330 31.330 32.426 -1.096 RESID 78 (K): H 7.489 7.489 7.217 0.272 RESID 79 (L): N 118.876 118.876 121.897 -3.021 RESID 79 (L): HA 4.040 4.040 4.114 -0.074 RESID 79 (L): C 180.288 180.288 178.286 2.002 RESID 79 (L): CA 58.127 58.127 57.864 0.263 RESID 79 (L): CB 41.742 41.742 41.859 -0.117 RESID 79 (L): H 8.132 8.132 8.543 -0.411 RESID 80 (V): N 118.811 118.811 118.582 0.229 RESID 80 (V): HA 3.729 3.729 3.640 0.089 RESID 80 (V): C 178.410 178.410 177.451 0.959 RESID 80 (V): CA 65.941 65.941 66.629 -0.688 RESID 80 (V): CB 31.971 31.971 31.312 0.659 RESID 80 (V): H 7.879 7.879 8.178 -0.299 RESID 81 (K): N 121.302 121.302 117.752 3.550 RESID 81 (K): HA 4.080 4.080 4.138 -0.058 RESID 81 (K): C 179.478 179.478 178.864 0.614 RESID 81 (K): CA 58.974 58.974 59.041 -0.067 RESID 81 (K): CB 32.512 32.512 32.205 0.307 RESID 81 (K): H 7.572 7.572 7.469 0.103 RESID 82 (I): N 117.470 117.470 118.745 -1.275 RESID 82 (I): HA 3.941 3.941 3.874 0.067 RESID 82 (I): C 177.493 177.493 177.237 0.256 RESID 82 (I): CA 63.654 63.654 63.233 0.421 RESID 82 (I): CB 38.346 38.346 37.900 0.446 RESID 82 (I): H 8.151 8.151 7.174 0.977 RESID 83 (A): N 123.344 123.344 120.301 3.043 RESID 83 (A): HA 4.272 4.272 4.336 -0.064 RESID 83 (A): C 179.129 179.129 178.325 0.804 RESID 83 (A): CA 53.934 53.934 53.330 0.604 RESID 83 (A): CB 18.724 18.724 19.985 -1.261 RESID 83 (A): H 7.857 7.857 7.950 -0.093 RESID 84 (G): N 105.945 105.945 106.006 -0.061 RESID 84 (G): C 174.789 174.789 174.572 0.217 RESID 84 (G): CA 45.851 45.851 44.914 0.937 RESID 84 (G): H 8.013 8.013 7.988 0.025 RESID 85 (L): N 120.804 120.804 119.416 1.388 RESID 85 (L): HA 4.267 4.267 3.745 0.522 RESID 85 (L): C 177.621 177.621 176.149 1.472 RESID 85 (L): CA 55.529 55.529 57.295 -1.766 RESID 85 (L): CB 42.407 42.407 40.584 1.823 RESID 85 (L): H 7.715 7.715 8.307 -0.592 RESID 86 (E): N 120.463 120.463 121.288 -0.825 RESID 86 (E): HA 4.150 4.150 4.253 -0.103 RESID 86 (E): C 176.358 176.358 175.948 0.410 RESID 86 (E): CA 56.941 56.941 56.529 0.412 RESID 86 (E): CB 30.177 30.177 28.625 1.552 RESID 86 (E): H 8.207 8.207 8.307 -0.100 RESID 87 (H): N 119.416 119.416 121.168 -1.752 RESID 87 (H): HA 4.611 4.611 4.754 -0.143 RESID 87 (H): C 174.995 174.995 173.188 1.807 RESID 87 (H): CA 56.093 56.093 55.671 0.422 RESID 87 (H): CB 30.318 30.318 29.963 0.355 RESID 87 (H): H 8.203 8.203 7.867 0.336 N HA C CA CB H RESID 3 (T): 6.109 0.094 -1.212 -1.191 0.990 0.428 RESID 4 (A): 2.989 -0.296 0.789 1.286 1.500 0.316 RESID 5 (A): -2.012 0.086 0.280 -1.335 -0.232 0.491 RESID 6 (L): 5.999 -0.801 0.301 1.232 -0.942 0.060 RESID 7 (T): 0.822 -0.099 -1.524 -0.103 1.150 -0.567 RESID 8 (I): -2.999 0.484 -1.980 -1.882 1.335 -0.086 RESID 9 (Y): 0.024 -0.064 1.231 1.022 -0.235 0.139 RESID 10 (T): -4.666 0.572 2.525 -0.501 1.259 0.634 RESID 11 (T): -10.515 -0.532 0.585 0.933 2.066 -1.161 RESID 12 (S): -2.696 -0.322 -0.733 0.028 -0.202 0.316 RESID 13 (W): -0.709 0.051 0.557 -1.226 2.393 -0.982 RESID 14 (C): 5.058 -0.028 2.061 1.196 0.474 -0.796 RESID 15 (G): 8.874 ----- 1.749 1.058 ----- 0.146 RESID 16 (Y): 6.870 -0.163 3.160 2.753 0.153 2.181 RESID 17 (C): 8.974 -0.267 -0.478 3.030 1.458 1.778 RESID 18 (L): 1.896 -0.283 1.187 1.613 0.311 -0.209 RESID 19 (R): -0.175 -0.103 0.165 1.949 1.138 0.252 RESID 20 (L): -0.343 0.195 -0.102 0.689 -0.632 -0.383 RESID 21 (K): -0.541 -0.470 -0.272 1.870 0.276 0.033 RESID 22 (T): -0.467 -0.087 0.512 0.154 0.282 0.545 RESID 23 (A): 0.846 0.185 1.465 0.102 0.866 0.552 RESID 24 (L): 2.417 0.086 0.339 1.032 -1.641 0.681 RESID 25 (T): 2.508 0.142 1.500 0.320 -0.048 0.118 RESID 26 (A): 4.047 -0.040 0.562 0.986 -0.415 0.379 RESID 27 (N): -0.514 -0.159 -2.052 0.964 1.109 -0.102 RESID 28 (R): -0.114 -0.010 -0.206 -0.051 -0.824 0.300 RESID 29 (I): 1.628 0.007 -0.834 -0.917 0.292 -0.012 RESID 30 (A): -0.832 -0.238 0.551 -0.083 0.059 -0.141 RESID 31 (Y): -5.033 0.010 -0.113 0.505 0.748 -0.302 RESID 32 (D): 1.110 -0.042 0.355 0.290 -1.458 -0.567 RESID 33 (E): 2.770 -0.049 0.284 -0.060 -0.846 0.291 RESID 34 (V): 7.298 -0.435 -0.250 1.082 -2.205 0.143 RESID 35 (D): 0.871 -0.283 1.572 -0.934 -0.107 0.006 RESID 36 (I): -0.177 0.062 0.134 0.491 -0.723 0.887 RESID 37 (E): 3.799 -0.028 0.070 0.128 -0.316 0.429 RESID 38 (H): -4.565 0.285 -1.283 -3.378 -0.217 -0.263 RESID 39 (N): -0.903 0.056 -1.323 0.475 1.647 -0.824 RESID 40 (R): -0.278 0.276 0.802 -1.117 -0.415 0.956 RESID 41 (A): 1.643 0.033 1.941 0.562 -0.117 0.072 RESID 42 (A): 0.920 0.453 0.021 0.104 1.598 0.662 RESID 43 (A): -0.412 -0.112 0.359 0.924 -0.185 -0.448 RESID 44 (E): -2.057 -0.099 1.160 -0.020 -0.344 0.087 RESID 45 (F): 1.471 0.102 0.782 -0.436 -0.929 0.262 RESID 46 (V): 1.501 -0.488 1.047 1.646 -0.708 -0.194 RESID 47 (G): 1.113 ----- 1.019 -0.362 ----- -0.254 RESID 48 (S): 2.285 -0.045 0.926 0.219 -0.876 0.551 RESID 49 (V): 0.353 0.219 1.085 0.784 -0.151 -0.215 RESID 50 (N): 0.298 0.311 0.335 0.553 0.199 -0.034 RESID 51 (G): 3.322 ----- -0.076 2.180 ----- -0.283 RESID 52 (G): -8.536 ----- 0.552 -1.163 ----- 0.411 RESID 53 (N): 0.533 -0.173 1.012 1.171 -0.494 -0.601 RESID 54 (R): 6.243 -0.079 -0.835 -2.169 -1.442 0.102 RESID 55 (T): 0.127 -0.477 -0.649 0.411 -1.722 -2.525 RESID 56 (V): -2.549 -0.346 -1.888 -0.639 1.462 -0.249 RESID 57 (P): ----- 0.304 1.122 -0.923 1.478 ----- RESID 58 (T): 5.573 0.151 -0.629 1.705 -0.818 -0.434 RESID 59 (V): 6.166 -0.104 -0.955 1.290 1.055 0.766 RESID 60 (K): 0.238 0.361 -0.113 -0.104 2.944 0.793 RESID 61 (F): 2.522 -0.306 0.569 0.385 0.830 -0.403 RESID 62 (A): 0.706 0.004 0.273 0.635 0.440 1.394 RESID 63 (D): -0.529 -0.043 -0.565 -0.632 -1.271 -0.312 RESID 64 (G): 1.674 ----- -1.128 0.345 ----- 0.197 RESID 65 (S): 0.372 -0.273 -0.389 0.472 -0.089 -0.408 RESID 66 (T): -6.439 0.565 1.422 -0.713 0.990 -0.033 RESID 67 (L): -4.155 0.035 -0.199 0.249 2.020 -0.091 RESID 68 (T): 1.042 0.504 -1.578 -0.300 -0.260 0.694 RESID 69 (N): -0.883 -0.070 -0.395 0.399 0.057 1.034 RESID 70 (P): ----- 0.080 0.775 0.808 -1.010 ----- RESID 71 (S): -0.475 0.113 0.505 -0.767 1.598 -0.264 RESID 72 (A): -1.240 -0.243 0.376 0.345 0.040 0.547 RESID 73 (D): -1.847 0.034 0.608 -1.013 0.190 -0.527 RESID 74 (E): 3.214 -0.067 0.934 0.019 0.519 -0.592 RESID 75 (V): 3.798 -0.378 -0.675 1.347 0.359 -0.173 RESID 76 (K): -2.687 -0.139 -0.756 0.360 0.412 -0.164 RESID 77 (A): -0.926 0.057 1.424 -0.560 -0.309 -0.155 RESID 78 (K): 1.908 -0.132 -0.713 -0.267 -1.096 0.272 RESID 79 (L): -3.021 -0.074 2.002 0.263 -0.117 -0.411 RESID 80 (V): 0.229 0.089 0.959 -0.688 0.659 -0.299 RESID 81 (K): 3.550 -0.058 0.614 -0.067 0.307 0.103 RESID 82 (I): -1.275 0.067 0.256 0.421 0.446 0.977 RESID 83 (A): 3.043 -0.064 0.804 0.604 -1.261 -0.093 RESID 84 (G): -0.061 ----- 0.217 0.937 ----- 0.025 RESID 85 (L): 1.388 0.522 1.472 -1.766 1.823 -0.592 RESID 86 (E): -0.825 -0.103 0.410 0.412 1.552 -0.100 RESID 87 (H): -1.752 -0.143 1.807 0.422 0.355 0.336 DATA CS_STAT_INFO N RMS: 3.468 ppm Count: 83 Average Difference: -0.638 +/- 3.429 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 92 Average Difference: 0.005 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 1.061 ppm Count: 86 Average Difference: -0.301 +/- 1.024 ppm DATA CS_STAT_INFO CA RMS: 1.075 ppm Count: 86 Average Difference: -0.219 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 1.092 ppm Count: 80 Average Difference: -0.239 +/- 1.072 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 83 Average Difference: -0.061 +/- 0.636 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.201 4.201 3.947 0.254 RESID 2 (V): C 175.807 175.807 175.836 -0.029 RESID 2 (V): CA 62.405 62.405 62.602 -0.197 RESID 2 (V): CB 32.771 32.771 31.924 0.847 RESID 3 (T): N 119.400 119.400 117.844 1.556 RESID 3 (T): HA 4.264 4.264 4.206 0.058 RESID 3 (T): C 173.768 173.768 175.175 -1.407 RESID 3 (T): CA 61.695 61.695 63.832 -2.137 RESID 3 (T): CB 69.866 69.866 69.181 0.685 RESID 3 (T): H 8.275 8.275 8.140 0.135 RESID 4 (A): N 126.744 126.744 124.421 2.323 RESID 4 (A): HA 4.186 4.186 4.436 -0.250 RESID 4 (A): C 177.004 177.004 176.237 0.767 RESID 4 (A): CA 52.136 52.136 50.720 1.416 RESID 4 (A): CB 19.538 19.538 17.425 2.113 RESID 4 (A): H 8.389 8.389 7.948 0.441 RESID 5 (A): N 123.625 123.625 124.243 -0.618 RESID 5 (A): HA 4.265 4.265 4.170 0.095 RESID 5 (A): C 176.349 176.349 176.191 0.158 RESID 5 (A): CA 52.924 52.924 54.176 -1.252 RESID 5 (A): CB 19.433 19.433 19.785 -0.352 RESID 5 (A): H 8.401 8.401 7.795 0.606 RESID 6 (L): N 116.180 116.180 109.855 6.325 RESID 6 (L): HA 4.619 4.619 5.327 -0.708 RESID 6 (L): C 175.053 175.053 174.691 0.362 RESID 6 (L): CA 54.302 54.302 52.687 1.615 RESID 6 (L): CB 44.422 44.422 45.435 -1.013 RESID 6 (L): H 7.503 7.503 7.380 0.123 RESID 7 (T): N 119.912 119.912 118.201 1.711 RESID 7 (T): HA 4.919 4.919 5.119 -0.200 RESID 7 (T): C 172.579 172.579 174.174 -1.595 RESID 7 (T): CA 61.651 61.651 61.707 -0.056 RESID 7 (T): CB 70.791 70.791 69.685 1.106 RESID 7 (T): H 8.274 8.274 8.882 -0.608 RESID 8 (I): N 124.516 124.516 127.151 -2.635 RESID 8 (I): HA 4.657 4.657 4.143 0.514 RESID 8 (I): C 172.580 172.580 174.443 -1.863 RESID 8 (I): CA 59.183 59.183 61.064 -1.881 RESID 8 (I): CB 39.991 39.991 38.715 1.276 RESID 8 (I): H 9.057 9.057 9.070 -0.013 RESID 9 (Y): N 128.834 128.834 128.373 0.461 RESID 9 (Y): HA 5.431 5.431 5.318 0.113 RESID 9 (Y): C 176.588 176.588 175.231 1.357 RESID 9 (Y): CA 57.313 57.313 56.982 0.331 RESID 9 (Y): CB 39.309 39.309 38.948 0.361 RESID 9 (Y): H 9.251 9.251 9.056 0.195 RESID 10 (T): N 112.113 112.113 117.088 -4.975 RESID 10 (T): HA 5.199 5.199 4.678 0.521 RESID 10 (T): C 175.024 175.024 172.804 2.220 RESID 10 (T): CA 59.817 59.817 60.258 -0.441 RESID 10 (T): CB 72.322 72.322 70.813 1.509 RESID 10 (T): H 8.775 8.775 8.253 0.522 RESID 11 (T): N 104.134 104.134 115.330 -11.196 RESID 11 (T): HA 4.571 4.571 5.145 -0.574 RESID 11 (T): C 176.138 176.138 174.795 1.343 RESID 11 (T): CA 60.910 60.910 59.824 1.086 RESID 11 (T): CB 72.028 72.028 70.683 1.345 RESID 11 (T): H 7.089 7.089 7.754 -0.665 RESID 12 (S): N 115.485 115.485 118.138 -2.653 RESID 12 (S): HA 4.072 4.072 4.254 -0.182 RESID 12 (S): C 175.207 175.207 174.888 0.319 RESID 12 (S): CA 61.033 61.033 59.780 1.253 RESID 12 (S): CB 63.240 63.240 63.226 0.014 RESID 12 (S): H 9.215 9.215 8.802 0.413 RESID 13 (W): N 116.393 116.393 115.985 0.408 RESID 13 (W): HA 4.761 4.761 4.830 -0.069 RESID 13 (W): C 175.922 175.922 175.420 0.502 RESID 13 (W): CA 54.108 54.108 54.075 0.033 RESID 13 (W): CB 29.773 29.773 28.802 0.971 RESID 13 (W): H 6.934 6.934 6.953 -0.019 RESID 14 (C): N 125.897 125.897 122.237 3.660 RESID 14 (C): HA 4.230 4.230 4.659 -0.429 RESID 14 (C): C 178.318 178.318 176.991 1.327 RESID 14 (C): CA 60.580 60.580 59.551 1.029 RESID 14 (C): CB 30.472 30.472 26.498 3.974 RESID 14 (C): H 6.254 6.254 7.572 -1.318 RESID 15 (G): N 119.671 119.671 113.679 5.992 RESID 15 (G): C 176.991 176.991 174.996 1.995 RESID 15 (G): CA 47.401 47.401 46.640 0.761 RESID 15 (G): H 9.023 9.023 8.803 0.220 RESID 16 (Y): N 127.153 127.153 118.831 8.322 RESID 16 (Y): HA 4.251 4.251 4.518 -0.267 RESID 16 (Y): C 180.600 180.600 176.818 3.782 RESID 16 (Y): CA 61.912 61.912 58.146 3.766 RESID 16 (Y): CB 37.749 37.749 37.718 0.032 RESID 16 (Y): H 9.567 9.567 7.766 1.801 RESID 17 (C): N 127.724 127.724 119.934 7.790 RESID 17 (C): HA 3.796 3.796 4.077 -0.281 RESID 17 (C): C 176.170 176.170 176.168 0.002 RESID 17 (C): CA 64.998 64.998 63.306 1.692 RESID 17 (C): CB 28.616 28.616 27.549 1.067 RESID 17 (C): H 9.819 9.819 7.622 2.197 RESID 18 (L): N 120.018 120.018 118.792 1.226 RESID 18 (L): HA 3.956 3.956 4.110 -0.154 RESID 18 (L): C 179.462 179.462 178.413 1.049 RESID 18 (L): CA 58.651 58.651 57.361 1.290 RESID 18 (L): CB 41.547 41.547 40.469 1.078 RESID 18 (L): H 7.780 7.780 8.017 -0.237 RESID 19 (R): N 119.445 119.445 119.920 -0.475 RESID 19 (R): HA 3.996 3.996 4.083 -0.087 RESID 19 (R): C 179.106 179.106 178.542 0.564 RESID 19 (R): CA 60.002 60.002 58.586 1.416 RESID 19 (R): CB 30.420 30.420 29.885 0.535 RESID 19 (R): H 8.115 8.115 7.581 0.534 RESID 20 (L): N 120.995 120.995 120.013 0.982 RESID 20 (L): HA 4.304 4.304 4.295 0.009 RESID 20 (L): C 178.174 178.174 178.070 0.104 RESID 20 (L): CA 57.978 57.978 56.658 1.320 RESID 20 (L): CB 40.945 40.945 41.859 -0.914 RESID 20 (L): H 7.999 7.999 7.760 0.239 RESID 21 (K): N 118.260 118.260 119.335 -1.075 RESID 21 (K): HA 3.338 3.338 3.741 -0.403 RESID 21 (K): C 179.192 179.192 179.089 0.103 RESID 21 (K): CA 61.415 61.415 59.395 2.020 RESID 21 (K): CB 31.791 31.791 31.526 0.265 RESID 21 (K): H 8.106 8.106 8.375 -0.269 RESID 22 (T): N 115.320 115.320 111.252 4.068 RESID 22 (T): HA 3.906 3.906 4.012 -0.106 RESID 22 (T): C 176.569 176.569 176.200 0.369 RESID 22 (T): CA 66.851 66.851 65.938 0.913 RESID 22 (T): CB 68.873 68.873 68.436 0.437 RESID 22 (T): H 8.157 8.157 7.525 0.632 RESID 23 (A): N 125.271 125.271 124.276 0.995 RESID 23 (A): HA 4.304 4.304 4.118 0.186 RESID 23 (A): C 181.072 181.072 179.322 1.750 RESID 23 (A): CA 55.083 55.083 54.669 0.414 RESID 23 (A): CB 19.095 19.095 18.315 0.780 RESID 23 (A): H 7.956 7.956 7.598 0.358 RESID 24 (L): N 120.236 120.236 117.784 2.452 RESID 24 (L): HA 4.028 4.028 3.993 0.035 RESID 24 (L): C 179.677 179.677 179.390 0.287 RESID 24 (L): CA 58.881 58.881 57.842 1.039 RESID 24 (L): CB 40.004 40.004 41.823 -1.819 RESID 24 (L): H 8.943 8.943 7.832 1.111 RESID 25 (T): N 118.461 118.461 115.680 2.781 RESID 25 (T): HA 4.211 4.211 4.084 0.127 RESID 25 (T): C 178.558 178.558 176.965 1.593 RESID 25 (T): CA 67.151 67.151 66.586 0.565 RESID 25 (T): CB 68.653 68.653 68.805 -0.152 RESID 25 (T): H 8.573 8.573 7.996 0.577 RESID 26 (A): N 126.132 126.132 122.652 3.480 RESID 26 (A): HA 4.189 4.189 4.284 -0.095 RESID 26 (A): C 178.576 178.576 177.783 0.793 RESID 26 (A): CA 55.161 55.161 53.950 1.211 RESID 26 (A): CB 17.902 17.902 18.249 -0.347 RESID 26 (A): H 8.356 8.356 8.109 0.247 RESID 27 (N): N 114.678 114.678 115.940 -1.262 RESID 27 (N): HA 4.685 4.685 4.999 -0.314 RESID 27 (N): C 172.743 172.743 174.001 -1.258 RESID 27 (N): CA 53.767 53.767 52.623 1.144 RESID 27 (N): CB 40.638 40.638 39.445 1.193 RESID 27 (N): H 7.473 7.473 7.626 -0.153 RESID 28 (R): N 115.726 115.726 115.111 0.615 RESID 28 (R): HA 3.950 3.950 3.891 0.059 RESID 28 (R): C 175.079 175.079 174.780 0.299 RESID 28 (R): CA 57.092 57.092 57.520 -0.428 RESID 28 (R): CB 26.396 26.396 27.125 -0.730 RESID 28 (R): H 8.164 8.164 7.630 0.534 RESID 29 (I): N 121.060 121.060 120.531 0.529 RESID 29 (I): HA 4.104 4.104 4.223 -0.119 RESID 29 (I): C 175.053 175.053 175.271 -0.218 RESID 29 (I): CA 60.615 60.615 60.942 -0.327 RESID 29 (I): CB 38.596 38.596 38.680 -0.084 RESID 29 (I): H 8.026 8.026 8.114 -0.088 RESID 30 (A): N 131.170 131.170 130.563 0.607 RESID 30 (A): HA 4.180 4.180 4.430 -0.250 RESID 30 (A): C 176.389 176.389 175.726 0.663 RESID 30 (A): CA 51.873 51.873 51.719 0.154 RESID 30 (A): CB 19.603 19.603 20.028 -0.425 RESID 30 (A): H 8.330 8.330 8.521 -0.191 RESID 31 (Y): N 114.343 114.343 116.875 -2.532 RESID 31 (Y): HA 5.083 5.083 4.850 0.233 RESID 31 (Y): C 173.462 173.462 173.390 0.072 RESID 31 (Y): CA 55.514 55.514 56.247 -0.733 RESID 31 (Y): CB 41.073 41.073 40.726 0.347 RESID 31 (Y): H 7.532 7.532 7.536 -0.004 RESID 32 (D): N 121.053 121.053 119.796 1.257 RESID 32 (D): HA 4.929 4.929 4.948 -0.019 RESID 32 (D): C 174.554 174.554 174.074 0.480 RESID 32 (D): CA 52.945 52.945 52.744 0.201 RESID 32 (D): CB 42.657 42.657 44.290 -1.633 RESID 32 (D): H 8.475 8.475 8.936 -0.461 RESID 33 (E): N 125.205 125.205 122.845 2.360 RESID 33 (E): HA 5.169 5.169 5.130 0.039 RESID 33 (E): C 175.104 175.104 174.843 0.261 RESID 33 (E): CA 54.565 54.565 54.571 -0.006 RESID 33 (E): CB 32.354 32.354 33.288 -0.933 RESID 33 (E): H 8.856 8.856 8.623 0.233 RESID 34 (V): N 128.952 128.952 121.399 7.553 RESID 34 (V): HA 4.039 4.039 4.478 -0.439 RESID 34 (V): C 173.527 173.527 173.722 -0.195 RESID 34 (V): CA 61.477 61.477 60.201 1.276 RESID 34 (V): CB 34.258 34.258 35.126 -0.868 RESID 34 (V): H 8.765 8.765 8.511 0.254 RESID 35 (D): N 127.285 127.285 126.706 0.579 RESID 35 (D): HA 4.971 4.971 5.256 -0.285 RESID 35 (D): C 179.431 179.431 177.483 1.948 RESID 35 (D): CA 52.699 52.699 53.193 -0.494 RESID 35 (D): CB 41.969 41.969 43.023 -1.054 RESID 35 (D): H 8.406 8.406 8.686 -0.280 RESID 36 (I): N 120.558 120.558 118.941 1.617 RESID 36 (I): HA 4.344 4.344 4.330 0.014 RESID 36 (I): C 177.085 177.085 176.661 0.424 RESID 36 (I): CA 63.818 63.818 62.293 1.525 RESID 36 (I): CB 37.927 37.927 38.195 -0.268 RESID 36 (I): H 9.093 9.093 8.613 0.480 RESID 37 (E): N 121.671 121.671 120.630 1.041 RESID 37 (E): HA 4.150 4.150 4.218 -0.068 RESID 37 (E): C 177.162 177.162 178.405 -1.243 RESID 37 (E): CA 58.350 58.350 58.911 -0.561 RESID 37 (E): CB 29.170 29.170 29.940 -0.770 RESID 37 (E): H 8.803 8.803 8.686 0.117 RESID 38 (H): N 114.690 114.690 114.807 -0.117 RESID 38 (H): HA 4.873 4.873 4.732 0.141 RESID 38 (H): C 174.121 174.121 176.114 -1.993 RESID 38 (H): CA 55.160 55.160 56.361 -1.201 RESID 38 (H): CB 30.938 30.938 30.258 0.680 RESID 38 (H): H 7.718 7.718 7.910 -0.192 RESID 39 (N): N 118.085 118.085 120.143 -2.058 RESID 39 (N): HA 4.904 4.904 4.641 0.263 RESID 39 (N): C 173.612 173.612 175.140 -1.528 RESID 39 (N): CA 52.688 52.688 52.977 -0.289 RESID 39 (N): CB 39.540 39.540 38.413 1.127 RESID 39 (N): H 7.100 7.100 7.433 -0.333 RESID 40 (R): N 126.810 126.810 126.738 0.072 RESID 40 (R): HA 4.150 4.150 4.025 0.125 RESID 40 (R): C 178.335 178.335 177.443 0.892 RESID 40 (R): CA 59.428 59.428 60.169 -0.741 RESID 40 (R): CB 29.936 29.936 30.387 -0.451 RESID 40 (R): H 8.781 8.781 8.012 0.769 RESID 41 (A): N 122.220 122.220 121.289 0.931 RESID 41 (A): HA 4.215 4.215 4.105 0.110 RESID 41 (A): C 181.210 181.210 179.050 2.160 RESID 41 (A): CA 55.061 55.061 54.680 0.381 RESID 41 (A): CB 17.757 17.757 17.675 0.082 RESID 41 (A): H 8.463 8.463 8.529 -0.066 RESID 42 (A): N 122.574 122.574 121.205 1.369 RESID 42 (A): HA 4.237 4.237 3.926 0.311 RESID 42 (A): C 178.954 178.954 179.206 -0.252 RESID 42 (A): CA 54.451 54.451 53.913 0.539 RESID 42 (A): CB 19.739 19.739 18.071 1.668 RESID 42 (A): H 7.991 7.991 7.828 0.163 RESID 43 (A): N 121.066 121.066 121.668 -0.602 RESID 43 (A): HA 3.808 3.808 3.879 -0.071 RESID 43 (A): C 180.048 180.048 179.349 0.699 RESID 43 (A): CA 56.153 56.153 55.175 0.978 RESID 43 (A): CB 17.981 17.981 18.264 -0.283 RESID 43 (A): H 8.138 8.138 8.289 -0.151 RESID 44 (E): N 117.302 117.302 119.666 -2.364 RESID 44 (E): HA 3.957 3.957 4.045 -0.088 RESID 44 (E): C 179.671 179.671 178.454 1.217 RESID 44 (E): CA 58.957 58.957 59.212 -0.255 RESID 44 (E): CB 29.128 29.128 29.375 -0.247 RESID 44 (E): H 8.232 8.232 8.620 -0.388 RESID 45 (F): N 122.365 122.365 120.594 1.771 RESID 45 (F): HA 4.232 4.232 4.164 0.068 RESID 45 (F): C 178.049 178.049 177.477 0.572 RESID 45 (F): CA 61.160 61.160 61.298 -0.138 RESID 45 (F): CB 38.182 38.182 39.046 -0.864 RESID 45 (F): H 8.084 8.084 7.744 0.340 RESID 46 (V): N 120.108 120.108 118.772 1.336 RESID 46 (V): HA 2.938 2.938 3.459 -0.521 RESID 46 (V): C 178.854 178.854 177.631 1.223 RESID 46 (V): CA 67.122 67.122 65.643 1.479 RESID 46 (V): CB 31.127 31.127 31.552 -0.425 RESID 46 (V): H 8.324 8.324 8.375 -0.051 RESID 47 (G): N 106.139 106.139 106.128 0.011 RESID 47 (G): C 176.669 176.669 177.006 -0.337 RESID 47 (G): CA 46.679 46.679 46.916 -0.237 RESID 47 (G): H 8.135 8.135 8.322 -0.187 RESID 48 (S): N 118.815 118.815 117.806 1.009 RESID 48 (S): HA 4.197 4.197 4.199 -0.002 RESID 48 (S): C 176.535 176.535 175.802 0.733 RESID 48 (S): CA 61.406 61.406 61.535 -0.129 RESID 48 (S): CB 62.702 62.702 63.512 -0.810 RESID 48 (S): H 8.007 8.007 7.768 0.239 RESID 49 (V): N 115.282 115.282 114.211 1.071 RESID 49 (V): HA 4.318 4.318 4.061 0.257 RESID 49 (V): C 175.840 175.840 174.373 1.467 RESID 49 (V): CA 62.180 62.180 61.147 1.033 RESID 49 (V): CB 31.266 31.266 30.932 0.334 RESID 49 (V): H 7.032 7.032 7.197 -0.165 RESID 50 (N): N 119.756 119.756 118.440 1.316 RESID 50 (N): HA 5.109 5.109 4.729 0.380 RESID 50 (N): C 176.413 176.413 175.678 0.735 RESID 50 (N): CA 53.474 53.474 53.026 0.448 RESID 50 (N): CB 40.662 40.662 40.279 0.383 RESID 50 (N): H 7.365 7.365 7.251 0.114 RESID 51 (G): N 110.461 110.461 107.347 3.114 RESID 51 (G): C 174.958 174.958 174.938 0.020 RESID 51 (G): CA 47.509 47.509 44.929 2.580 RESID 51 (G): H 8.534 8.534 8.805 -0.271 RESID 52 (G): N 106.648 106.648 115.340 -8.692 RESID 52 (G): C 174.101 174.101 173.581 0.520 RESID 52 (G): CA 44.416 44.416 45.519 -1.103 RESID 52 (G): H 8.819 8.819 8.122 0.697 RESID 53 (N): N 119.237 119.237 118.524 0.713 RESID 53 (N): HA 4.730 4.730 4.882 -0.152 RESID 53 (N): C 174.758 174.758 173.808 0.950 RESID 53 (N): CA 52.637 52.637 51.646 0.991 RESID 53 (N): CB 40.147 40.147 40.570 -0.423 RESID 53 (N): H 7.337 7.337 7.896 -0.559 RESID 54 (R): N 124.880 124.880 118.860 6.020 RESID 54 (R): HA 4.113 4.113 4.245 -0.132 RESID 54 (R): C 174.761 174.761 176.033 -1.272 RESID 54 (R): CA 55.176 55.176 57.406 -2.229 RESID 54 (R): CB 27.519 27.519 28.817 -1.298 RESID 54 (R): H 8.773 8.773 8.733 0.040 RESID 55 (T): N 117.868 117.868 118.435 -0.567 RESID 55 (T): HA 4.000 4.000 4.915 -0.915 RESID 55 (T): C 172.262 172.262 173.146 -0.884 RESID 55 (T): CA 63.305 63.305 62.394 0.911 RESID 55 (T): CB 69.241 69.241 71.812 -2.571 RESID 55 (T): H 6.979 6.979 9.734 -2.755 RESID 56 (V): N 117.571 117.571 118.682 -1.111 RESID 56 (V): HA 4.650 4.650 4.860 -0.210 RESID 56 (V): C 172.088 172.088 173.370 -1.282 RESID 56 (V): CA 57.163 57.163 57.656 -0.493 RESID 56 (V): CB 33.933 33.933 33.001 0.932 RESID 56 (V): H 8.042 8.042 8.410 -0.368 RESID 57 (P): HA 5.318 5.318 5.243 0.075 RESID 57 (P): C 177.528 177.528 176.514 1.014 RESID 57 (P): CA 61.782 61.782 62.518 -0.736 RESID 57 (P): CB 34.335 34.335 32.279 2.057 RESID 58 (T): N 121.164 121.164 118.079 3.085 RESID 58 (T): HA 5.042 5.042 5.074 -0.032 RESID 58 (T): C 172.430 172.430 173.893 -1.463 RESID 58 (T): CA 63.593 63.593 61.450 2.143 RESID 58 (T): CB 71.690 71.690 72.002 -0.312 RESID 58 (T): H 8.288 8.288 8.443 -0.155 RESID 59 (V): N 127.110 127.110 120.440 6.670 RESID 59 (V): HA 4.928 4.928 4.888 0.040 RESID 59 (V): C 173.138 173.138 174.170 -1.032 RESID 59 (V): CA 60.487 60.487 59.793 0.694 RESID 59 (V): CB 33.914 33.914 32.791 1.123 RESID 59 (V): H 9.379 9.379 8.598 0.781 RESID 60 (K): N 126.644 126.644 126.673 -0.029 RESID 60 (K): HA 5.361 5.361 5.120 0.241 RESID 60 (K): C 175.442 175.442 175.616 -0.174 RESID 60 (K): CA 54.646 54.646 54.693 -0.047 RESID 60 (K): CB 37.493 37.493 35.188 2.305 RESID 60 (K): H 9.285 9.285 8.674 0.611 RESID 61 (F): N 126.808 126.808 124.383 2.425 RESID 61 (F): HA 4.732 4.732 4.844 -0.112 RESID 61 (F): C 178.125 178.125 177.506 0.619 RESID 61 (F): CA 58.056 58.056 58.332 -0.276 RESID 61 (F): CB 41.219 41.219 40.348 0.871 RESID 61 (F): H 9.044 9.044 9.358 -0.314 RESID 62 (A): N 123.447 123.447 124.109 -0.662 RESID 62 (A): HA 4.147 4.147 4.092 0.055 RESID 62 (A): C 177.730 177.730 177.742 -0.012 RESID 62 (A): CA 54.923 54.923 54.526 0.397 RESID 62 (A): CB 19.249 19.249 18.546 0.703 RESID 62 (A): H 9.788 9.788 8.905 0.883 RESID 63 (D): N 113.469 113.469 115.057 -1.588 RESID 63 (D): HA 4.580 4.580 4.594 -0.014 RESID 63 (D): C 177.033 177.033 177.603 -0.570 RESID 63 (D): CA 53.116 53.116 53.658 -0.542 RESID 63 (D): CB 40.037 40.037 40.646 -0.609 RESID 63 (D): H 7.663 7.663 8.238 -0.575 RESID 64 (G): N 109.384 109.384 107.230 2.154 RESID 64 (G): C 173.663 173.663 174.472 -0.809 RESID 64 (G): CA 45.324 45.324 44.953 0.371 RESID 64 (G): H 8.362 8.362 8.115 0.247 RESID 65 (S): N 117.882 117.882 117.248 0.634 RESID 65 (S): HA 4.562 4.562 4.635 -0.073 RESID 65 (S): C 173.569 173.569 173.573 -0.004 RESID 65 (S): CA 58.949 58.949 58.044 0.905 RESID 65 (S): CB 64.638 64.638 63.951 0.687 RESID 65 (S): H 8.283 8.283 8.163 0.120 RESID 66 (T): N 106.791 106.791 118.923 -12.132 RESID 66 (T): HA 6.288 6.288 5.834 0.454 RESID 66 (T): C 175.785 175.785 174.344 1.441 RESID 66 (T): CA 59.427 59.427 60.499 -1.072 RESID 66 (T): CB 72.988 72.988 70.986 2.002 RESID 66 (T): H 8.226 8.226 8.192 0.034 RESID 67 (L): N 117.788 117.788 125.882 -8.094 RESID 67 (L): HA 4.849 4.849 4.780 0.069 RESID 67 (L): C 175.963 175.963 176.456 -0.493 RESID 67 (L): CA 54.683 54.683 53.569 1.114 RESID 67 (L): CB 47.334 47.334 45.084 2.250 RESID 67 (L): H 8.773 8.773 8.662 0.111 RESID 68 (T): N 120.907 120.907 118.721 2.186 RESID 68 (T): HA 4.564 4.564 4.173 0.391 RESID 68 (T): C 173.237 173.237 174.863 -1.626 RESID 68 (T): CA 62.985 62.985 63.181 -0.196 RESID 68 (T): CB 69.060 69.060 69.230 -0.170 RESID 68 (T): H 9.171 9.171 8.651 0.520 RESID 69 (N): N 123.642 123.642 122.993 0.649 RESID 69 (N): HA 4.260 4.260 4.335 -0.075 RESID 69 (N): C 173.221 173.221 173.880 -0.659 RESID 69 (N): CA 53.660 53.660 53.087 0.573 RESID 69 (N): CB 38.251 38.251 37.231 1.020 RESID 69 (N): H 9.288 9.288 8.088 1.200 RESID 70 (P): HA 4.814 4.814 4.673 0.141 RESID 70 (P): C 176.468 176.468 175.600 0.868 RESID 70 (P): CA 62.766 62.766 62.148 0.618 RESID 70 (P): CB 32.409 32.409 33.965 -1.556 RESID 71 (S): N 114.367 114.367 114.348 0.019 RESID 71 (S): HA 4.623 4.623 4.625 -0.002 RESID 71 (S): C 176.365 176.365 176.326 0.039 RESID 71 (S): CA 56.490 56.490 56.274 0.216 RESID 71 (S): CB 65.746 65.746 64.999 0.747 RESID 71 (S): H 8.746 8.746 9.006 -0.260 RESID 72 (A): N 123.713 123.713 125.202 -1.489 RESID 72 (A): HA 3.761 3.761 4.193 -0.432 RESID 72 (A): C 179.541 179.541 179.255 0.286 RESID 72 (A): CA 55.904 55.904 55.138 0.766 RESID 72 (A): CB 17.982 17.982 18.599 -0.617 RESID 72 (A): H 9.318 9.318 8.809 0.509 RESID 73 (D): N 116.546 116.546 118.177 -1.631 RESID 73 (D): HA 4.334 4.334 4.267 0.067 RESID 73 (D): C 179.269 179.269 178.144 1.125 RESID 73 (D): CA 57.578 57.578 57.539 0.039 RESID 73 (D): CB 40.305 40.305 40.775 -0.470 RESID 73 (D): H 8.247 8.247 8.344 -0.097 RESID 74 (E): N 122.270 122.270 119.134 3.136 RESID 74 (E): HA 4.015 4.015 4.058 -0.043 RESID 74 (E): C 180.037 180.037 179.221 0.816 RESID 74 (E): CA 59.188 59.188 59.025 0.163 RESID 74 (E): CB 30.031 30.031 29.768 0.263 RESID 74 (E): H 7.879 7.879 7.570 0.309 RESID 75 (V): N 120.570 120.570 116.735 3.835 RESID 75 (V): HA 3.677 3.677 3.885 -0.208 RESID 75 (V): C 177.019 177.019 177.881 -0.862 RESID 75 (V): CA 67.228 67.228 66.375 0.853 RESID 75 (V): CB 31.233 31.233 31.480 -0.247 RESID 75 (V): H 7.954 7.954 8.054 -0.100 RESID 76 (K): N 118.912 118.912 120.519 -1.607 RESID 76 (K): HA 3.836 3.836 4.049 -0.213 RESID 76 (K): C 178.149 178.149 178.806 -0.657 RESID 76 (K): CA 60.418 60.418 59.625 0.793 RESID 76 (K): CB 32.404 32.404 32.038 0.365 RESID 76 (K): H 8.363 8.363 8.168 0.195 RESID 77 (A): N 119.071 119.071 121.758 -2.687 RESID 77 (A): HA 4.072 4.072 3.902 0.170 RESID 77 (A): C 180.429 180.429 178.964 1.465 RESID 77 (A): CA 54.838 54.838 55.251 -0.413 RESID 77 (A): CB 18.161 18.161 18.303 -0.142 RESID 77 (A): H 7.942 7.942 7.679 0.263 RESID 78 (K): N 120.160 120.160 117.878 2.282 RESID 78 (K): HA 3.981 3.981 3.979 0.002 RESID 78 (K): C 177.947 177.947 178.781 -0.834 RESID 78 (K): CA 58.049 58.049 58.597 -0.548 RESID 78 (K): CB 31.330 31.330 32.102 -0.772 RESID 78 (K): H 7.489 7.489 7.281 0.208 RESID 79 (L): N 118.876 118.876 122.490 -3.614 RESID 79 (L): HA 4.040 4.040 4.147 -0.107 RESID 79 (L): C 180.288 180.288 178.063 2.225 RESID 79 (L): CA 58.127 58.127 57.988 0.139 RESID 79 (L): CB 41.742 41.742 41.994 -0.252 RESID 79 (L): H 8.132 8.132 8.389 -0.257 RESID 80 (V): N 118.811 118.811 117.969 0.842 RESID 80 (V): HA 3.729 3.729 3.561 0.168 RESID 80 (V): C 178.410 178.410 176.957 1.453 RESID 80 (V): CA 65.941 65.941 66.281 -0.340 RESID 80 (V): CB 31.971 31.971 31.550 0.421 RESID 80 (V): H 7.879 7.879 8.446 -0.567 RESID 81 (K): N 121.302 121.302 117.689 3.613 RESID 81 (K): HA 4.080 4.080 4.105 -0.025 RESID 81 (K): C 179.478 179.478 178.434 1.044 RESID 81 (K): CA 58.974 58.974 58.467 0.507 RESID 81 (K): CB 32.512 32.512 32.605 -0.093 RESID 81 (K): H 7.572 7.572 7.485 0.087 RESID 82 (I): N 117.470 117.470 119.318 -1.848 RESID 82 (I): HA 3.941 3.941 3.850 0.091 RESID 82 (I): C 177.493 177.493 177.658 -0.165 RESID 82 (I): CA 63.654 63.654 63.924 -0.270 RESID 82 (I): CB 38.346 38.346 38.320 0.026 RESID 82 (I): H 8.151 8.151 7.503 0.647 RESID 83 (A): N 123.344 123.344 119.396 3.948 RESID 83 (A): HA 4.272 4.272 4.287 -0.015 RESID 83 (A): C 179.129 179.129 178.526 0.603 RESID 83 (A): CA 53.934 53.934 52.598 1.336 RESID 83 (A): CB 18.724 18.724 19.512 -0.787 RESID 83 (A): H 7.857 7.857 7.912 -0.055 RESID 84 (G): N 105.945 105.945 107.213 -1.268 RESID 84 (G): C 174.789 174.789 175.212 -0.423 RESID 84 (G): CA 45.851 45.851 46.000 -0.149 RESID 84 (G): H 8.013 8.013 7.765 0.248 RESID 85 (L): N 120.804 120.804 118.363 2.441 RESID 85 (L): HA 4.267 4.267 4.204 0.063 RESID 85 (L): C 177.621 177.621 177.631 -0.010 RESID 85 (L): CA 55.529 55.529 56.774 -1.245 RESID 85 (L): CB 42.407 42.407 42.572 -0.165 RESID 85 (L): H 7.715 7.715 7.668 0.047 RESID 86 (E): N 120.463 120.463 116.078 4.385 RESID 86 (E): HA 4.150 4.150 4.548 -0.398 RESID 86 (E): C 176.358 176.358 175.417 0.941 RESID 86 (E): CA 56.941 56.941 55.737 1.204 RESID 86 (E): CB 30.177 30.177 31.889 -1.712 RESID 86 (E): H 8.207 8.207 8.141 0.066 RESID 87 (H): N 119.416 119.416 122.096 -2.680 RESID 87 (H): HA 4.611 4.611 4.650 -0.039 RESID 87 (H): C 174.995 174.995 174.790 0.205 RESID 87 (H): CA 56.093 56.093 57.438 -1.345 RESID 87 (H): CB 30.318 30.318 31.071 -0.753 RESID 87 (H): H 8.203 8.203 8.699 -0.496 N HA C CA CB H RESID 3 (T): 1.556 0.058 -1.407 -2.137 0.685 0.135 RESID 4 (A): 2.323 -0.250 0.767 1.416 2.113 0.441 RESID 5 (A): -0.618 0.095 0.158 -1.252 -0.352 0.606 RESID 6 (L): 6.325 -0.708 0.362 1.615 -1.013 0.123 RESID 7 (T): 1.711 -0.200 -1.595 -0.056 1.106 -0.608 RESID 8 (I): -2.635 0.514 -1.863 -1.881 1.276 -0.013 RESID 9 (Y): 0.461 0.113 1.357 0.331 0.361 0.195 RESID 10 (T): -4.975 0.521 2.220 -0.441 1.509 0.522 RESID 11 (T): -11.196 -0.574 1.343 1.086 1.345 -0.665 RESID 12 (S): -2.653 -0.182 0.319 1.253 0.014 0.413 RESID 13 (W): 0.408 -0.069 0.502 0.033 0.971 -0.019 RESID 14 (C): 3.660 -0.429 1.327 1.029 3.974 -1.318 RESID 15 (G): 5.992 ----- 1.995 0.761 ----- 0.220 RESID 16 (Y): 8.322 -0.267 3.782 3.766 0.032 1.801 RESID 17 (C): 7.790 -0.281 0.002 1.692 1.067 2.197 RESID 18 (L): 1.226 -0.154 1.049 1.290 1.078 -0.237 RESID 19 (R): -0.475 -0.087 0.564 1.416 0.535 0.534 RESID 20 (L): 0.982 0.009 0.104 1.320 -0.914 0.239 RESID 21 (K): -1.075 -0.403 0.103 2.020 0.265 -0.269 RESID 22 (T): 4.068 -0.106 0.369 0.913 0.437 0.632 RESID 23 (A): 0.995 0.186 1.750 0.414 0.780 0.358 RESID 24 (L): 2.452 0.035 0.287 1.039 -1.819 1.111 RESID 25 (T): 2.781 0.127 1.593 0.565 -0.152 0.577 RESID 26 (A): 3.480 -0.095 0.793 1.211 -0.347 0.247 RESID 27 (N): -1.262 -0.314 -1.258 1.144 1.193 -0.153 RESID 28 (R): 0.615 0.059 0.299 -0.428 -0.730 0.534 RESID 29 (I): 0.529 -0.119 -0.218 -0.327 -0.084 -0.088 RESID 30 (A): 0.607 -0.250 0.663 0.154 -0.425 -0.191 RESID 31 (Y): -2.532 0.233 0.072 -0.733 0.347 -0.004 RESID 32 (D): 1.257 -0.019 0.480 0.201 -1.633 -0.461 RESID 33 (E): 2.360 0.039 0.261 -0.006 -0.933 0.233 RESID 34 (V): 7.553 -0.439 -0.195 1.276 -0.868 0.254 RESID 35 (D): 0.579 -0.285 1.948 -0.494 -1.054 -0.280 RESID 36 (I): 1.617 0.014 0.424 1.525 -0.268 0.480 RESID 37 (E): 1.041 -0.068 -1.243 -0.561 -0.770 0.117 RESID 38 (H): -0.117 0.141 -1.993 -1.201 0.680 -0.192 RESID 39 (N): -2.058 0.263 -1.528 -0.289 1.127 -0.333 RESID 40 (R): 0.072 0.125 0.892 -0.741 -0.451 0.769 RESID 41 (A): 0.931 0.110 2.160 0.381 0.082 -0.066 RESID 42 (A): 1.369 0.311 -0.252 0.539 1.668 0.163 RESID 43 (A): -0.602 -0.071 0.699 0.978 -0.283 -0.151 RESID 44 (E): -2.364 -0.088 1.217 -0.255 -0.247 -0.388 RESID 45 (F): 1.771 0.068 0.572 -0.138 -0.864 0.340 RESID 46 (V): 1.336 -0.521 1.223 1.479 -0.425 -0.051 RESID 47 (G): 0.011 ----- -0.337 -0.237 ----- -0.187 RESID 48 (S): 1.009 -0.002 0.733 -0.129 -0.810 0.239 RESID 49 (V): 1.071 0.257 1.467 1.033 0.334 -0.165 RESID 50 (N): 1.316 0.380 0.735 0.448 0.383 0.114 RESID 51 (G): 3.114 ----- 0.020 2.580 ----- -0.271 RESID 52 (G): -8.692 ----- 0.520 -1.103 ----- 0.697 RESID 53 (N): 0.713 -0.152 0.950 0.991 -0.423 -0.559 RESID 54 (R): 6.020 -0.132 -1.272 -2.229 -1.298 0.040 RESID 55 (T): -0.567 -0.915 -0.884 0.911 -2.571 -2.755 RESID 56 (V): -1.111 -0.210 -1.282 -0.493 0.932 -0.368 RESID 57 (P): ----- 0.075 1.014 -0.736 2.057 ----- RESID 58 (T): 3.085 -0.032 -1.463 2.143 -0.312 -0.155 RESID 59 (V): 6.670 0.040 -1.032 0.694 1.123 0.781 RESID 60 (K): -0.029 0.241 -0.174 -0.047 2.305 0.611 RESID 61 (F): 2.425 -0.112 0.619 -0.276 0.871 -0.314 RESID 62 (A): -0.662 0.055 -0.012 0.397 0.703 0.883 RESID 63 (D): -1.588 -0.014 -0.570 -0.542 -0.609 -0.575 RESID 64 (G): 2.154 ----- -0.809 0.371 ----- 0.247 RESID 65 (S): 0.634 -0.073 -0.004 0.905 0.687 0.120 RESID 66 (T): -12.132 0.454 1.441 -1.072 2.002 0.034 RESID 67 (L): -8.094 0.069 -0.493 1.114 2.250 0.111 RESID 68 (T): 2.186 0.391 -1.626 -0.196 -0.170 0.520 RESID 69 (N): 0.649 -0.075 -0.659 0.573 1.020 1.200 RESID 70 (P): ----- 0.141 0.868 0.618 -1.556 ----- RESID 71 (S): 0.019 -0.002 0.039 0.216 0.747 -0.260 RESID 72 (A): -1.489 -0.432 0.286 0.766 -0.617 0.509 RESID 73 (D): -1.631 0.067 1.125 0.039 -0.470 -0.097 RESID 74 (E): 3.136 -0.043 0.816 0.163 0.263 0.309 RESID 75 (V): 3.835 -0.208 -0.862 0.853 -0.247 -0.100 RESID 76 (K): -1.607 -0.213 -0.657 0.793 0.365 0.195 RESID 77 (A): -2.687 0.170 1.465 -0.413 -0.142 0.263 RESID 78 (K): 2.282 0.002 -0.834 -0.548 -0.772 0.208 RESID 79 (L): -3.614 -0.107 2.225 0.139 -0.252 -0.257 RESID 80 (V): 0.842 0.168 1.453 -0.340 0.421 -0.567 RESID 81 (K): 3.613 -0.025 1.044 0.507 -0.093 0.087 RESID 82 (I): -1.848 0.091 -0.165 -0.270 0.026 0.647 RESID 83 (A): 3.948 -0.015 0.603 1.336 -0.787 -0.055 RESID 84 (G): -1.268 ----- -0.423 -0.149 ----- 0.248 RESID 85 (L): 2.441 0.063 -0.010 -1.245 -0.165 0.047 RESID 86 (E): 4.385 -0.398 0.941 1.204 -1.712 0.066 RESID 87 (H): -2.680 -0.039 0.205 -1.345 -0.753 -0.496 DATA CS_STAT_INFO N RMS: 3.598 ppm Count: 83 Average Difference: -0.596 +/- 3.570 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 92 Average Difference: 0.015 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 1.106 ppm Count: 86 Average Difference: -0.292 +/- 1.073 ppm DATA CS_STAT_INFO CA RMS: 1.067 ppm Count: 86 Average Difference: -0.315 +/- 1.025 ppm DATA CS_STAT_INFO CB RMS: 1.088 ppm Count: 80 Average Difference: -0.157 +/- 1.083 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 83 Average Difference: -0.105 +/- 0.605 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.201 4.201 4.357 -0.156 RESID 2 (V): C 175.807 175.807 175.735 0.072 RESID 2 (V): CA 62.405 62.405 62.657 -0.252 RESID 2 (V): CB 32.771 32.771 31.450 1.321 RESID 3 (T): N 119.400 119.400 122.674 -3.274 RESID 3 (T): HA 4.264 4.264 4.184 0.080 RESID 3 (T): C 173.768 173.768 174.683 -0.915 RESID 3 (T): CA 61.695 61.695 64.309 -2.614 RESID 3 (T): CB 69.866 69.866 68.991 0.875 RESID 3 (T): H 8.275 8.275 8.219 0.056 RESID 4 (A): N 126.744 126.744 122.793 3.951 RESID 4 (A): HA 4.186 4.186 4.787 -0.601 RESID 4 (A): C 177.004 177.004 176.202 0.802 RESID 4 (A): CA 52.136 52.136 50.660 1.476 RESID 4 (A): CB 19.538 19.538 19.527 0.011 RESID 4 (A): H 8.389 8.389 7.521 0.868 RESID 5 (A): N 123.625 123.625 127.576 -3.951 RESID 5 (A): HA 4.265 4.265 4.388 -0.123 RESID 5 (A): C 176.349 176.349 175.757 0.592 RESID 5 (A): CA 52.924 52.924 53.373 -0.449 RESID 5 (A): CB 19.433 19.433 20.564 -1.131 RESID 5 (A): H 8.401 8.401 8.934 -0.533 RESID 6 (L): N 116.180 116.180 111.522 4.658 RESID 6 (L): HA 4.619 4.619 5.268 -0.649 RESID 6 (L): C 175.053 175.053 174.568 0.485 RESID 6 (L): CA 54.302 54.302 53.113 1.189 RESID 6 (L): CB 44.422 44.422 43.594 0.828 RESID 6 (L): H 7.503 7.503 7.505 -0.002 RESID 7 (T): N 119.912 119.912 119.386 0.526 RESID 7 (T): HA 4.919 4.919 4.792 0.128 RESID 7 (T): C 172.579 172.579 174.073 -1.494 RESID 7 (T): CA 61.651 61.651 61.739 -0.088 RESID 7 (T): CB 70.791 70.791 69.460 1.331 RESID 7 (T): H 8.274 8.274 8.950 -0.676 RESID 8 (I): N 124.516 124.516 127.868 -3.352 RESID 8 (I): HA 4.657 4.657 4.228 0.429 RESID 8 (I): C 172.580 172.580 174.610 -2.030 RESID 8 (I): CA 59.183 59.183 61.005 -1.822 RESID 8 (I): CB 39.991 39.991 38.705 1.286 RESID 8 (I): H 9.057 9.057 9.149 -0.092 RESID 9 (Y): N 128.834 128.834 128.812 0.022 RESID 9 (Y): HA 5.431 5.431 5.317 0.114 RESID 9 (Y): C 176.588 176.588 175.148 1.440 RESID 9 (Y): CA 57.313 57.313 56.975 0.338 RESID 9 (Y): CB 39.309 39.309 39.074 0.235 RESID 9 (Y): H 9.251 9.251 9.015 0.236 RESID 10 (T): N 112.113 112.113 118.084 -5.971 RESID 10 (T): HA 5.199 5.199 4.428 0.771 RESID 10 (T): C 175.024 175.024 172.127 2.897 RESID 10 (T): CA 59.817 59.817 61.083 -1.266 RESID 10 (T): CB 72.322 72.322 70.879 1.443 RESID 10 (T): H 8.775 8.775 8.197 0.578 RESID 11 (T): N 104.134 104.134 116.226 -12.092 RESID 11 (T): HA 4.571 4.571 4.790 -0.219 RESID 11 (T): C 176.138 176.138 175.255 0.883 RESID 11 (T): CA 60.910 60.910 61.243 -0.333 RESID 11 (T): CB 72.028 72.028 71.915 0.113 RESID 11 (T): H 7.089 7.089 7.718 -0.629 RESID 12 (S): N 115.485 115.485 119.894 -4.409 RESID 12 (S): HA 4.072 4.072 4.097 -0.025 RESID 12 (S): C 175.207 175.207 175.193 0.014 RESID 12 (S): CA 61.033 61.033 61.673 -0.640 RESID 12 (S): CB 63.240 63.240 62.984 0.256 RESID 12 (S): H 9.215 9.215 9.229 -0.014 RESID 13 (W): N 116.393 116.393 116.084 0.309 RESID 13 (W): HA 4.761 4.761 4.705 0.056 RESID 13 (W): C 175.922 175.922 175.967 -0.045 RESID 13 (W): CA 54.108 54.108 54.586 -0.478 RESID 13 (W): CB 29.773 29.773 29.037 0.736 RESID 13 (W): H 6.934 6.934 7.203 -0.269 RESID 14 (C): N 125.897 125.897 121.582 4.315 RESID 14 (C): HA 4.230 4.230 4.574 -0.344 RESID 14 (C): C 178.318 178.318 176.647 1.671 RESID 14 (C): CA 60.580 60.580 58.961 1.619 RESID 14 (C): CB 30.472 30.472 28.544 1.928 RESID 14 (C): H 6.254 6.254 7.655 -1.401 RESID 15 (G): N 119.671 119.671 115.605 4.066 RESID 15 (G): C 176.991 176.991 175.242 1.749 RESID 15 (G): CA 47.401 47.401 46.688 0.713 RESID 15 (G): H 9.023 9.023 8.894 0.129 RESID 16 (Y): N 127.153 127.153 120.018 7.135 RESID 16 (Y): HA 4.251 4.251 4.476 -0.225 RESID 16 (Y): C 180.600 180.600 177.134 3.466 RESID 16 (Y): CA 61.912 61.912 57.687 4.225 RESID 16 (Y): CB 37.749 37.749 37.339 0.410 RESID 16 (Y): H 9.567 9.567 7.495 2.072 RESID 17 (C): N 127.724 127.724 119.473 8.251 RESID 17 (C): HA 3.796 3.796 4.020 -0.224 RESID 17 (C): C 176.170 176.170 176.080 0.090 RESID 17 (C): CA 64.998 64.998 63.012 1.986 RESID 17 (C): CB 28.616 28.616 27.272 1.344 RESID 17 (C): H 9.819 9.819 7.551 2.268 RESID 18 (L): N 120.018 120.018 117.065 2.953 RESID 18 (L): HA 3.956 3.956 4.250 -0.294 RESID 18 (L): C 179.462 179.462 178.449 1.013 RESID 18 (L): CA 58.651 58.651 57.304 1.347 RESID 18 (L): CB 41.547 41.547 40.371 1.176 RESID 18 (L): H 7.780 7.780 7.679 0.101 RESID 19 (R): N 119.445 119.445 119.601 -0.156 RESID 19 (R): HA 3.996 3.996 4.119 -0.123 RESID 19 (R): C 179.106 179.106 178.719 0.387 RESID 19 (R): CA 60.002 60.002 57.704 2.298 RESID 19 (R): CB 30.420 30.420 29.396 1.024 RESID 19 (R): H 8.115 8.115 7.561 0.554 RESID 20 (L): N 120.995 120.995 122.429 -1.434 RESID 20 (L): HA 4.304 4.304 4.019 0.285 RESID 20 (L): C 178.174 178.174 178.265 -0.091 RESID 20 (L): CA 57.978 57.978 57.784 0.194 RESID 20 (L): CB 40.945 40.945 41.519 -0.574 RESID 20 (L): H 7.999 7.999 8.473 -0.474 RESID 21 (K): N 118.260 118.260 118.080 0.180 RESID 21 (K): HA 3.338 3.338 3.683 -0.345 RESID 21 (K): C 179.192 179.192 179.198 -0.006 RESID 21 (K): CA 61.415 61.415 59.274 2.141 RESID 21 (K): CB 31.791 31.791 31.302 0.489 RESID 21 (K): H 8.106 8.106 8.356 -0.250 RESID 22 (T): N 115.320 115.320 116.240 -0.920 RESID 22 (T): HA 3.906 3.906 3.989 -0.083 RESID 22 (T): C 176.569 176.569 176.545 0.024 RESID 22 (T): CA 66.851 66.851 66.744 0.107 RESID 22 (T): CB 68.873 68.873 68.330 0.543 RESID 22 (T): H 8.157 8.157 7.898 0.259 RESID 23 (A): N 125.271 125.271 123.868 1.403 RESID 23 (A): HA 4.304 4.304 4.124 0.180 RESID 23 (A): C 181.072 181.072 179.679 1.393 RESID 23 (A): CA 55.083 55.083 55.005 0.078 RESID 23 (A): CB 19.095 19.095 18.154 0.942 RESID 23 (A): H 7.956 7.956 7.872 0.084 RESID 24 (L): N 120.236 120.236 118.126 2.110 RESID 24 (L): HA 4.028 4.028 3.968 0.060 RESID 24 (L): C 179.677 179.677 179.454 0.223 RESID 24 (L): CA 58.881 58.881 57.856 1.025 RESID 24 (L): CB 40.004 40.004 41.695 -1.691 RESID 24 (L): H 8.943 8.943 8.328 0.615 RESID 25 (T): N 118.461 118.461 115.877 2.584 RESID 25 (T): HA 4.211 4.211 4.054 0.157 RESID 25 (T): C 178.558 178.558 176.470 2.088 RESID 25 (T): CA 67.151 67.151 67.115 0.036 RESID 25 (T): CB 68.653 68.653 68.411 0.242 RESID 25 (T): H 8.573 8.573 8.549 0.024 RESID 26 (A): N 126.132 126.132 122.798 3.334 RESID 26 (A): HA 4.189 4.189 4.168 0.021 RESID 26 (A): C 178.576 178.576 178.119 0.457 RESID 26 (A): CA 55.161 55.161 54.697 0.464 RESID 26 (A): CB 17.902 17.902 18.447 -0.545 RESID 26 (A): H 8.356 8.356 7.945 0.411 RESID 27 (N): N 114.678 114.678 114.385 0.293 RESID 27 (N): HA 4.685 4.685 4.717 -0.032 RESID 27 (N): C 172.743 172.743 174.453 -1.710 RESID 27 (N): CA 53.767 53.767 52.865 0.902 RESID 27 (N): CB 40.638 40.638 39.127 1.511 RESID 27 (N): H 7.473 7.473 7.538 -0.065 RESID 28 (R): N 115.726 115.726 114.545 1.181 RESID 28 (R): HA 3.950 3.950 4.000 -0.050 RESID 28 (R): C 175.079 175.079 175.055 0.024 RESID 28 (R): CA 57.092 57.092 56.213 0.879 RESID 28 (R): CB 26.396 26.396 26.828 -0.432 RESID 28 (R): H 8.164 8.164 7.669 0.495 RESID 29 (I): N 121.060 121.060 120.634 0.426 RESID 29 (I): HA 4.104 4.104 4.029 0.075 RESID 29 (I): C 175.053 175.053 175.537 -0.484 RESID 29 (I): CA 60.615 60.615 60.917 -0.302 RESID 29 (I): CB 38.596 38.596 37.924 0.672 RESID 29 (I): H 8.026 8.026 8.187 -0.161 RESID 30 (A): N 131.170 131.170 131.806 -0.636 RESID 30 (A): HA 4.180 4.180 4.313 -0.133 RESID 30 (A): C 176.389 176.389 175.730 0.659 RESID 30 (A): CA 51.873 51.873 52.247 -0.374 RESID 30 (A): CB 19.603 19.603 19.424 0.179 RESID 30 (A): H 8.330 8.330 8.365 -0.035 RESID 31 (Y): N 114.343 114.343 120.269 -5.926 RESID 31 (Y): HA 5.083 5.083 4.732 0.351 RESID 31 (Y): C 173.462 173.462 174.123 -0.661 RESID 31 (Y): CA 55.514 55.514 55.414 0.100 RESID 31 (Y): CB 41.073 41.073 40.604 0.469 RESID 31 (Y): H 7.532 7.532 7.860 -0.328 RESID 32 (D): N 121.053 121.053 120.879 0.174 RESID 32 (D): HA 4.929 4.929 4.951 -0.022 RESID 32 (D): C 174.554 174.554 174.418 0.136 RESID 32 (D): CA 52.945 52.945 53.599 -0.653 RESID 32 (D): CB 42.657 42.657 44.019 -1.362 RESID 32 (D): H 8.475 8.475 8.983 -0.508 RESID 33 (E): N 125.205 125.205 121.239 3.966 RESID 33 (E): HA 5.169 5.169 5.289 -0.120 RESID 33 (E): C 175.104 175.104 174.857 0.247 RESID 33 (E): CA 54.565 54.565 54.834 -0.269 RESID 33 (E): CB 32.354 32.354 33.389 -1.035 RESID 33 (E): H 8.856 8.856 8.529 0.327 RESID 34 (V): N 128.952 128.952 122.213 6.739 RESID 34 (V): HA 4.039 4.039 4.412 -0.373 RESID 34 (V): C 173.527 173.527 173.861 -0.334 RESID 34 (V): CA 61.477 61.477 60.405 1.072 RESID 34 (V): CB 34.258 34.258 36.304 -2.046 RESID 34 (V): H 8.765 8.765 8.598 0.167 RESID 35 (D): N 127.285 127.285 125.536 1.749 RESID 35 (D): HA 4.971 4.971 5.435 -0.464 RESID 35 (D): C 179.431 179.431 177.990 1.441 RESID 35 (D): CA 52.699 52.699 53.503 -0.804 RESID 35 (D): CB 41.969 41.969 42.393 -0.424 RESID 35 (D): H 8.406 8.406 8.513 -0.107 RESID 36 (I): N 120.558 120.558 120.952 -0.394 RESID 36 (I): HA 4.344 4.344 4.343 0.001 RESID 36 (I): C 177.085 177.085 177.008 0.077 RESID 36 (I): CA 63.818 63.818 63.393 0.425 RESID 36 (I): CB 37.927 37.927 38.617 -0.690 RESID 36 (I): H 9.093 9.093 8.121 0.972 RESID 37 (E): N 121.671 121.671 119.453 2.218 RESID 37 (E): HA 4.150 4.150 4.173 -0.023 RESID 37 (E): C 177.162 177.162 177.819 -0.657 RESID 37 (E): CA 58.350 58.350 58.213 0.137 RESID 37 (E): CB 29.170 29.170 29.353 -0.183 RESID 37 (E): H 8.803 8.803 8.222 0.581 RESID 38 (H): N 114.690 114.690 117.538 -2.848 RESID 38 (H): HA 4.873 4.873 4.443 0.430 RESID 38 (H): C 174.121 174.121 175.798 -1.677 RESID 38 (H): CA 55.160 55.160 58.646 -3.486 RESID 38 (H): CB 30.938 30.938 30.632 0.306 RESID 38 (H): H 7.718 7.718 8.378 -0.660 RESID 39 (N): N 118.085 118.085 118.482 -0.397 RESID 39 (N): HA 4.904 4.904 4.799 0.105 RESID 39 (N): C 173.612 173.612 174.990 -1.378 RESID 39 (N): CA 52.688 52.688 51.990 0.698 RESID 39 (N): CB 39.540 39.540 38.194 1.346 RESID 39 (N): H 7.100 7.100 7.886 -0.786 RESID 40 (R): N 126.810 126.810 126.607 0.203 RESID 40 (R): HA 4.150 4.150 3.927 0.223 RESID 40 (R): C 178.335 178.335 177.646 0.689 RESID 40 (R): CA 59.428 59.428 59.783 -0.355 RESID 40 (R): CB 29.936 29.936 30.133 -0.197 RESID 40 (R): H 8.781 8.781 8.104 0.677 RESID 41 (A): N 122.220 122.220 120.601 1.619 RESID 41 (A): HA 4.215 4.215 4.193 0.022 RESID 41 (A): C 181.210 181.210 179.171 2.039 RESID 41 (A): CA 55.061 55.061 54.402 0.659 RESID 41 (A): CB 17.757 17.757 17.863 -0.106 RESID 41 (A): H 8.463 8.463 8.258 0.205 RESID 42 (A): N 122.574 122.574 121.682 0.892 RESID 42 (A): HA 4.237 4.237 3.907 0.330 RESID 42 (A): C 178.954 178.954 179.003 -0.049 RESID 42 (A): CA 54.451 54.451 54.527 -0.076 RESID 42 (A): CB 19.739 19.739 18.143 1.596 RESID 42 (A): H 7.991 7.991 7.517 0.474 RESID 43 (A): N 121.066 121.066 120.501 0.565 RESID 43 (A): HA 3.808 3.808 4.096 -0.288 RESID 43 (A): C 180.048 180.048 180.043 0.005 RESID 43 (A): CA 56.153 56.153 54.981 1.172 RESID 43 (A): CB 17.981 17.981 18.276 -0.295 RESID 43 (A): H 8.138 8.138 8.482 -0.344 RESID 44 (E): N 117.302 117.302 120.888 -3.586 RESID 44 (E): HA 3.957 3.957 4.098 -0.141 RESID 44 (E): C 179.671 179.671 178.183 1.488 RESID 44 (E): CA 58.957 58.957 58.848 0.109 RESID 44 (E): CB 29.128 29.128 29.487 -0.359 RESID 44 (E): H 8.232 8.232 7.775 0.457 RESID 45 (F): N 122.365 122.365 120.947 1.418 RESID 45 (F): HA 4.232 4.232 4.105 0.127 RESID 45 (F): C 178.049 178.049 177.397 0.652 RESID 45 (F): CA 61.160 61.160 61.586 -0.426 RESID 45 (F): CB 38.182 38.182 39.193 -1.011 RESID 45 (F): H 8.084 8.084 8.355 -0.271 RESID 46 (V): N 120.108 120.108 116.904 3.204 RESID 46 (V): HA 2.938 2.938 3.475 -0.537 RESID 46 (V): C 178.854 178.854 177.935 0.919 RESID 46 (V): CA 67.122 67.122 65.246 1.876 RESID 46 (V): CB 31.127 31.127 31.580 -0.453 RESID 46 (V): H 8.324 8.324 8.379 -0.055 RESID 47 (G): N 106.139 106.139 107.102 -0.963 RESID 47 (G): C 176.669 176.669 176.079 0.590 RESID 47 (G): CA 46.679 46.679 46.857 -0.178 RESID 47 (G): H 8.135 8.135 7.484 0.651 RESID 48 (S): N 118.815 118.815 117.198 1.617 RESID 48 (S): HA 4.197 4.197 4.265 -0.068 RESID 48 (S): C 176.535 176.535 175.945 0.590 RESID 48 (S): CA 61.406 61.406 60.803 0.603 RESID 48 (S): CB 62.702 62.702 63.421 -0.719 RESID 48 (S): H 8.007 8.007 7.918 0.089 RESID 49 (V): N 115.282 115.282 115.102 0.180 RESID 49 (V): HA 4.318 4.318 4.035 0.283 RESID 49 (V): C 175.840 175.840 174.570 1.270 RESID 49 (V): CA 62.180 62.180 61.361 0.819 RESID 49 (V): CB 31.266 31.266 30.651 0.615 RESID 49 (V): H 7.032 7.032 7.483 -0.451 RESID 50 (N): N 119.756 119.756 118.355 1.401 RESID 50 (N): HA 5.109 5.109 4.765 0.344 RESID 50 (N): C 176.413 176.413 176.162 0.251 RESID 50 (N): CA 53.474 53.474 52.701 0.773 RESID 50 (N): CB 40.662 40.662 40.437 0.225 RESID 50 (N): H 7.365 7.365 7.257 0.108 RESID 51 (G): N 110.461 110.461 107.508 2.953 RESID 51 (G): C 174.958 174.958 174.942 0.016 RESID 51 (G): CA 47.509 47.509 45.220 2.289 RESID 51 (G): H 8.534 8.534 8.874 -0.340 RESID 52 (G): N 106.648 106.648 113.808 -7.160 RESID 52 (G): C 174.101 174.101 173.573 0.528 RESID 52 (G): CA 44.416 44.416 45.362 -0.946 RESID 52 (G): H 8.819 8.819 8.357 0.462 RESID 53 (N): N 119.237 119.237 119.154 0.083 RESID 53 (N): HA 4.730 4.730 5.027 -0.297 RESID 53 (N): C 174.758 174.758 173.719 1.039 RESID 53 (N): CA 52.637 52.637 51.242 1.395 RESID 53 (N): CB 40.147 40.147 40.937 -0.790 RESID 53 (N): H 7.337 7.337 7.876 -0.539 RESID 54 (R): N 124.880 124.880 121.262 3.618 RESID 54 (R): HA 4.113 4.113 4.555 -0.442 RESID 54 (R): C 174.761 174.761 175.392 -0.631 RESID 54 (R): CA 55.176 55.176 56.488 -1.312 RESID 54 (R): CB 27.519 27.519 28.520 -1.000 RESID 54 (R): H 8.773 8.773 8.568 0.205 RESID 55 (T): N 117.868 117.868 118.065 -0.197 RESID 55 (T): HA 4.000 4.000 4.946 -0.946 RESID 55 (T): C 172.262 172.262 173.571 -1.309 RESID 55 (T): CA 63.305 63.305 62.836 0.469 RESID 55 (T): CB 69.241 69.241 70.319 -1.078 RESID 55 (T): H 6.979 6.979 9.922 -2.943 RESID 56 (V): N 117.571 117.571 119.275 -1.704 RESID 56 (V): HA 4.650 4.650 5.146 -0.496 RESID 56 (V): C 172.088 172.088 173.716 -1.628 RESID 56 (V): CA 57.163 57.163 58.090 -0.927 RESID 56 (V): CB 33.933 33.933 33.787 0.146 RESID 56 (V): H 8.042 8.042 8.696 -0.654 RESID 57 (P): HA 5.318 5.318 5.016 0.302 RESID 57 (P): C 177.528 177.528 176.574 0.954 RESID 57 (P): CA 61.782 61.782 62.762 -0.980 RESID 57 (P): CB 34.335 34.335 32.228 2.107 RESID 58 (T): N 121.164 121.164 117.946 3.218 RESID 58 (T): HA 5.042 5.042 5.069 -0.027 RESID 58 (T): C 172.430 172.430 173.705 -1.275 RESID 58 (T): CA 63.593 63.593 61.377 2.216 RESID 58 (T): CB 71.690 71.690 72.378 -0.688 RESID 58 (T): H 8.288 8.288 8.084 0.204 RESID 59 (V): N 127.110 127.110 120.557 6.553 RESID 59 (V): HA 4.928 4.928 4.953 -0.025 RESID 59 (V): C 173.138 173.138 174.021 -0.883 RESID 59 (V): CA 60.487 60.487 59.333 1.154 RESID 59 (V): CB 33.914 33.914 33.003 0.911 RESID 59 (V): H 9.379 9.379 8.582 0.797 RESID 60 (K): N 126.644 126.644 126.608 0.036 RESID 60 (K): HA 5.361 5.361 5.279 0.082 RESID 60 (K): C 175.442 175.442 175.820 -0.378 RESID 60 (K): CA 54.646 54.646 54.403 0.243 RESID 60 (K): CB 37.493 37.493 34.828 2.665 RESID 60 (K): H 9.285 9.285 8.671 0.614 RESID 61 (F): N 126.808 126.808 124.394 2.414 RESID 61 (F): HA 4.732 4.732 4.835 -0.103 RESID 61 (F): C 178.125 178.125 177.467 0.658 RESID 61 (F): CA 58.056 58.056 58.271 -0.215 RESID 61 (F): CB 41.219 41.219 40.050 1.169 RESID 61 (F): H 9.044 9.044 9.504 -0.460 RESID 62 (A): N 123.447 123.447 124.352 -0.905 RESID 62 (A): HA 4.147 4.147 4.067 0.080 RESID 62 (A): C 177.730 177.730 177.728 0.002 RESID 62 (A): CA 54.923 54.923 54.747 0.176 RESID 62 (A): CB 19.249 19.249 18.265 0.984 RESID 62 (A): H 9.788 9.788 8.732 1.056 RESID 63 (D): N 113.469 113.469 115.672 -2.203 RESID 63 (D): HA 4.580 4.580 4.570 0.010 RESID 63 (D): C 177.033 177.033 177.608 -0.575 RESID 63 (D): CA 53.116 53.116 54.042 -0.926 RESID 63 (D): CB 40.037 40.037 40.859 -0.823 RESID 63 (D): H 7.663 7.663 8.154 -0.491 RESID 64 (G): N 109.384 109.384 108.520 0.864 RESID 64 (G): C 173.663 173.663 173.900 -0.237 RESID 64 (G): CA 45.324 45.324 44.996 0.328 RESID 64 (G): H 8.362 8.362 8.169 0.193 RESID 65 (S): N 117.882 117.882 115.658 2.224 RESID 65 (S): HA 4.562 4.562 4.718 -0.156 RESID 65 (S): C 173.569 173.569 173.636 -0.067 RESID 65 (S): CA 58.949 58.949 58.138 0.811 RESID 65 (S): CB 64.638 64.638 64.105 0.533 RESID 65 (S): H 8.283 8.283 8.405 -0.122 RESID 66 (T): N 106.791 106.791 117.333 -10.542 RESID 66 (T): HA 6.288 6.288 5.891 0.397 RESID 66 (T): C 175.785 175.785 173.940 1.845 RESID 66 (T): CA 59.427 59.427 59.607 -0.180 RESID 66 (T): CB 72.988 72.988 71.771 1.217 RESID 66 (T): H 8.226 8.226 8.262 -0.036 RESID 67 (L): N 117.788 117.788 124.844 -7.056 RESID 67 (L): HA 4.849 4.849 4.942 -0.093 RESID 67 (L): C 175.963 175.963 176.049 -0.086 RESID 67 (L): CA 54.683 54.683 53.407 1.276 RESID 67 (L): CB 47.334 47.334 46.418 0.916 RESID 67 (L): H 8.773 8.773 8.525 0.248 RESID 68 (T): N 120.907 120.907 117.627 3.280 RESID 68 (T): HA 4.564 4.564 4.190 0.374 RESID 68 (T): C 173.237 173.237 174.525 -1.288 RESID 68 (T): CA 62.985 62.985 62.623 0.362 RESID 68 (T): CB 69.060 69.060 69.269 -0.209 RESID 68 (T): H 9.171 9.171 8.477 0.694 RESID 69 (N): N 123.642 123.642 122.216 1.426 RESID 69 (N): HA 4.260 4.260 4.353 -0.093 RESID 69 (N): C 173.221 173.221 173.518 -0.297 RESID 69 (N): CA 53.660 53.660 52.798 0.862 RESID 69 (N): CB 38.251 38.251 37.486 0.765 RESID 69 (N): H 9.288 9.288 8.133 1.155 RESID 70 (P): HA 4.814 4.814 4.685 0.129 RESID 70 (P): C 176.468 176.468 176.022 0.446 RESID 70 (P): CA 62.766 62.766 62.123 0.643 RESID 70 (P): CB 32.409 32.409 33.157 -0.748 RESID 71 (S): N 114.367 114.367 116.056 -1.689 RESID 71 (S): HA 4.623 4.623 4.512 0.111 RESID 71 (S): C 176.365 176.365 175.990 0.375 RESID 71 (S): CA 56.490 56.490 57.573 -1.083 RESID 71 (S): CB 65.746 65.746 64.133 1.613 RESID 71 (S): H 8.746 8.746 8.719 0.027 RESID 72 (A): N 123.713 123.713 124.223 -0.510 RESID 72 (A): HA 3.761 3.761 4.058 -0.297 RESID 72 (A): C 179.541 179.541 179.000 0.541 RESID 72 (A): CA 55.904 55.904 55.239 0.665 RESID 72 (A): CB 17.982 17.982 17.818 0.164 RESID 72 (A): H 9.318 9.318 8.679 0.639 RESID 73 (D): N 116.546 116.546 116.956 -0.410 RESID 73 (D): HA 4.334 4.334 4.415 -0.081 RESID 73 (D): C 179.269 179.269 178.215 1.054 RESID 73 (D): CA 57.578 57.578 56.914 0.664 RESID 73 (D): CB 40.305 40.305 39.837 0.469 RESID 73 (D): H 8.247 8.247 8.908 -0.661 RESID 74 (E): N 122.270 122.270 119.694 2.576 RESID 74 (E): HA 4.015 4.015 4.167 -0.152 RESID 74 (E): C 180.037 180.037 179.166 0.871 RESID 74 (E): CA 59.188 59.188 58.845 0.343 RESID 74 (E): CB 30.031 30.031 29.711 0.320 RESID 74 (E): H 7.879 7.879 8.228 -0.349 RESID 75 (V): N 120.570 120.570 116.682 3.888 RESID 75 (V): HA 3.677 3.677 4.167 -0.490 RESID 75 (V): C 177.019 177.019 177.600 -0.581 RESID 75 (V): CA 67.228 67.228 65.841 1.387 RESID 75 (V): CB 31.233 31.233 30.962 0.271 RESID 75 (V): H 7.954 7.954 8.213 -0.259 RESID 76 (K): N 118.912 118.912 121.274 -2.362 RESID 76 (K): HA 3.836 3.836 3.998 -0.162 RESID 76 (K): C 178.149 178.149 178.783 -0.634 RESID 76 (K): CA 60.418 60.418 59.918 0.500 RESID 76 (K): CB 32.404 32.404 31.901 0.503 RESID 76 (K): H 8.363 8.363 8.382 -0.019 RESID 77 (A): N 119.071 119.071 120.505 -1.434 RESID 77 (A): HA 4.072 4.072 3.957 0.115 RESID 77 (A): C 180.429 180.429 179.337 1.092 RESID 77 (A): CA 54.838 54.838 55.381 -0.543 RESID 77 (A): CB 18.161 18.161 18.343 -0.182 RESID 77 (A): H 7.942 7.942 7.854 0.088 RESID 78 (K): N 120.160 120.160 118.239 1.921 RESID 78 (K): HA 3.981 3.981 4.021 -0.040 RESID 78 (K): C 177.947 177.947 178.679 -0.732 RESID 78 (K): CA 58.049 58.049 58.255 -0.206 RESID 78 (K): CB 31.330 31.330 31.999 -0.669 RESID 78 (K): H 7.489 7.489 7.364 0.125 RESID 79 (L): N 118.876 118.876 121.939 -3.063 RESID 79 (L): HA 4.040 4.040 4.079 -0.039 RESID 79 (L): C 180.288 180.288 178.456 1.832 RESID 79 (L): CA 58.127 58.127 57.822 0.305 RESID 79 (L): CB 41.742 41.742 41.827 -0.085 RESID 79 (L): H 8.132 8.132 8.283 -0.151 RESID 80 (V): N 118.811 118.811 118.686 0.125 RESID 80 (V): HA 3.729 3.729 3.606 0.123 RESID 80 (V): C 178.410 178.410 177.011 1.399 RESID 80 (V): CA 65.941 65.941 66.764 -0.824 RESID 80 (V): CB 31.971 31.971 31.808 0.163 RESID 80 (V): H 7.879 7.879 8.402 -0.523 RESID 81 (K): N 121.302 121.302 117.755 3.547 RESID 81 (K): HA 4.080 4.080 3.951 0.129 RESID 81 (K): C 179.478 179.478 178.295 1.183 RESID 81 (K): CA 58.974 58.974 58.632 0.342 RESID 81 (K): CB 32.512 32.512 32.302 0.210 RESID 81 (K): H 7.572 7.572 7.452 0.120 RESID 82 (I): N 117.470 117.470 118.541 -1.071 RESID 82 (I): HA 3.941 3.941 3.843 0.098 RESID 82 (I): C 177.493 177.493 177.038 0.455 RESID 82 (I): CA 63.654 63.654 63.672 -0.018 RESID 82 (I): CB 38.346 38.346 38.108 0.238 RESID 82 (I): H 8.151 8.151 7.454 0.697 RESID 83 (A): N 123.344 123.344 120.626 2.718 RESID 83 (A): HA 4.272 4.272 4.427 -0.155 RESID 83 (A): C 179.129 179.129 177.780 1.349 RESID 83 (A): CA 53.934 53.934 52.299 1.635 RESID 83 (A): CB 18.724 18.724 20.208 -1.484 RESID 83 (A): H 7.857 7.857 7.589 0.268 RESID 84 (G): N 105.945 105.945 107.369 -1.424 RESID 84 (G): C 174.789 174.789 173.521 1.268 RESID 84 (G): CA 45.851 45.851 45.305 0.546 RESID 84 (G): H 8.013 8.013 8.046 -0.033 RESID 85 (L): N 120.804 120.804 123.329 -2.525 RESID 85 (L): HA 4.267 4.267 4.506 -0.239 RESID 85 (L): C 177.621 177.621 178.153 -0.532 RESID 85 (L): CA 55.529 55.529 54.566 0.963 RESID 85 (L): CB 42.407 42.407 42.675 -0.268 RESID 85 (L): H 7.715 7.715 7.941 -0.226 RESID 86 (E): N 120.463 120.463 118.948 1.515 RESID 86 (E): HA 4.150 4.150 4.049 0.101 RESID 86 (E): C 176.358 176.358 177.205 -0.847 RESID 86 (E): CA 56.941 56.941 58.446 -1.505 RESID 86 (E): CB 30.177 30.177 29.981 0.196 RESID 86 (E): H 8.207 8.207 8.557 -0.350 RESID 87 (H): N 119.416 119.416 112.711 6.705 RESID 87 (H): HA 4.611 4.611 4.687 -0.076 RESID 87 (H): C 174.995 174.995 174.383 0.612 RESID 87 (H): CA 56.093 56.093 56.512 -0.419 RESID 87 (H): CB 30.318 30.318 32.025 -1.707 RESID 87 (H): H 8.203 8.203 7.954 0.249 N HA C CA CB H RESID 3 (T): -3.274 0.080 -0.915 -2.614 0.875 0.056 RESID 4 (A): 3.951 -0.601 0.802 1.476 0.011 0.868 RESID 5 (A): -3.951 -0.123 0.592 -0.449 -1.131 -0.533 RESID 6 (L): 4.658 -0.649 0.485 1.189 0.828 -0.002 RESID 7 (T): 0.526 0.128 -1.494 -0.088 1.331 -0.676 RESID 8 (I): -3.352 0.429 -2.030 -1.822 1.286 -0.092 RESID 9 (Y): 0.022 0.114 1.440 0.338 0.235 0.236 RESID 10 (T): -5.971 0.771 2.897 -1.266 1.443 0.578 RESID 11 (T): -12.092 -0.219 0.883 -0.333 0.113 -0.629 RESID 12 (S): -4.409 -0.025 0.014 -0.640 0.256 -0.014 RESID 13 (W): 0.309 0.056 -0.045 -0.478 0.736 -0.269 RESID 14 (C): 4.315 -0.344 1.671 1.619 1.928 -1.401 RESID 15 (G): 4.066 ----- 1.749 0.713 ----- 0.129 RESID 16 (Y): 7.135 -0.225 3.466 4.225 0.410 2.072 RESID 17 (C): 8.251 -0.224 0.090 1.986 1.344 2.268 RESID 18 (L): 2.953 -0.294 1.013 1.347 1.176 0.101 RESID 19 (R): -0.156 -0.123 0.387 2.298 1.024 0.554 RESID 20 (L): -1.434 0.285 -0.091 0.194 -0.574 -0.474 RESID 21 (K): 0.180 -0.345 -0.006 2.141 0.489 -0.250 RESID 22 (T): -0.920 -0.083 0.024 0.107 0.543 0.259 RESID 23 (A): 1.403 0.180 1.393 0.078 0.942 0.084 RESID 24 (L): 2.110 0.060 0.223 1.025 -1.691 0.615 RESID 25 (T): 2.584 0.157 2.088 0.036 0.242 0.024 RESID 26 (A): 3.334 0.021 0.457 0.464 -0.545 0.411 RESID 27 (N): 0.293 -0.032 -1.710 0.902 1.511 -0.065 RESID 28 (R): 1.181 -0.050 0.024 0.879 -0.432 0.495 RESID 29 (I): 0.426 0.075 -0.484 -0.302 0.672 -0.161 RESID 30 (A): -0.636 -0.133 0.659 -0.374 0.179 -0.035 RESID 31 (Y): -5.926 0.351 -0.661 0.100 0.469 -0.328 RESID 32 (D): 0.174 -0.022 0.136 -0.653 -1.362 -0.508 RESID 33 (E): 3.966 -0.120 0.247 -0.269 -1.035 0.327 RESID 34 (V): 6.739 -0.373 -0.334 1.072 -2.046 0.167 RESID 35 (D): 1.749 -0.464 1.441 -0.804 -0.424 -0.107 RESID 36 (I): -0.394 0.001 0.077 0.425 -0.690 0.972 RESID 37 (E): 2.218 -0.023 -0.657 0.137 -0.183 0.581 RESID 38 (H): -2.848 0.430 -1.677 -3.486 0.306 -0.660 RESID 39 (N): -0.397 0.105 -1.378 0.698 1.346 -0.786 RESID 40 (R): 0.203 0.223 0.689 -0.355 -0.197 0.677 RESID 41 (A): 1.619 0.022 2.039 0.659 -0.106 0.205 RESID 42 (A): 0.892 0.330 -0.049 -0.076 1.596 0.474 RESID 43 (A): 0.565 -0.288 0.005 1.172 -0.295 -0.344 RESID 44 (E): -3.586 -0.141 1.488 0.109 -0.359 0.457 RESID 45 (F): 1.418 0.127 0.652 -0.426 -1.011 -0.271 RESID 46 (V): 3.204 -0.537 0.919 1.876 -0.453 -0.055 RESID 47 (G): -0.963 ----- 0.590 -0.178 ----- 0.651 RESID 48 (S): 1.617 -0.068 0.590 0.603 -0.719 0.089 RESID 49 (V): 0.180 0.283 1.270 0.819 0.615 -0.451 RESID 50 (N): 1.401 0.344 0.251 0.773 0.225 0.108 RESID 51 (G): 2.953 ----- 0.016 2.289 ----- -0.340 RESID 52 (G): -7.160 ----- 0.528 -0.946 ----- 0.462 RESID 53 (N): 0.083 -0.297 1.039 1.395 -0.790 -0.539 RESID 54 (R): 3.618 -0.442 -0.631 -1.312 -1.000 0.205 RESID 55 (T): -0.197 -0.946 -1.309 0.469 -1.078 -2.943 RESID 56 (V): -1.704 -0.496 -1.628 -0.927 0.146 -0.654 RESID 57 (P): ----- 0.302 0.954 -0.980 2.107 ----- RESID 58 (T): 3.218 -0.027 -1.275 2.216 -0.688 0.204 RESID 59 (V): 6.553 -0.025 -0.883 1.154 0.911 0.797 RESID 60 (K): 0.036 0.082 -0.378 0.243 2.665 0.614 RESID 61 (F): 2.414 -0.103 0.658 -0.215 1.169 -0.460 RESID 62 (A): -0.905 0.080 0.002 0.176 0.984 1.056 RESID 63 (D): -2.203 0.010 -0.575 -0.926 -0.823 -0.491 RESID 64 (G): 0.864 ----- -0.237 0.328 ----- 0.193 RESID 65 (S): 2.224 -0.156 -0.067 0.811 0.533 -0.122 RESID 66 (T): -10.542 0.397 1.845 -0.180 1.217 -0.036 RESID 67 (L): -7.056 -0.093 -0.086 1.276 0.916 0.248 RESID 68 (T): 3.280 0.374 -1.288 0.362 -0.209 0.694 RESID 69 (N): 1.426 -0.093 -0.297 0.862 0.765 1.155 RESID 70 (P): ----- 0.129 0.446 0.643 -0.748 ----- RESID 71 (S): -1.689 0.111 0.375 -1.083 1.613 0.027 RESID 72 (A): -0.510 -0.297 0.541 0.665 0.164 0.639 RESID 73 (D): -0.410 -0.081 1.054 0.664 0.469 -0.661 RESID 74 (E): 2.576 -0.152 0.871 0.343 0.320 -0.349 RESID 75 (V): 3.888 -0.490 -0.581 1.387 0.271 -0.259 RESID 76 (K): -2.362 -0.162 -0.634 0.500 0.503 -0.019 RESID 77 (A): -1.434 0.115 1.092 -0.543 -0.182 0.088 RESID 78 (K): 1.921 -0.040 -0.732 -0.206 -0.669 0.125 RESID 79 (L): -3.063 -0.039 1.832 0.305 -0.085 -0.151 RESID 80 (V): 0.125 0.123 1.399 -0.824 0.163 -0.523 RESID 81 (K): 3.547 0.129 1.183 0.342 0.210 0.120 RESID 82 (I): -1.071 0.098 0.455 -0.018 0.238 0.697 RESID 83 (A): 2.718 -0.155 1.349 1.635 -1.484 0.268 RESID 84 (G): -1.424 ----- 1.268 0.546 ----- -0.033 RESID 85 (L): -2.525 -0.239 -0.532 0.963 -0.268 -0.226 RESID 86 (E): 1.515 0.101 -0.847 -1.505 0.196 -0.350 RESID 87 (H): 6.705 -0.076 0.612 -0.419 -1.707 0.249 DATA CS_STAT_INFO N RMS: 3.571 ppm Count: 83 Average Difference: -0.346 +/- 3.576 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 92 Average Difference: 0.015 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 1.076 ppm Count: 86 Average Difference: -0.289 +/- 1.042 ppm DATA CS_STAT_INFO CA RMS: 1.148 ppm Count: 86 Average Difference: -0.280 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 0.956 ppm Count: 80 Average Difference: -0.200 +/- 0.941 ppm DATA CS_STAT_INFO HN RMS: 0.662 ppm Count: 83 Average Difference: -0.061 +/- 0.663 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.201 4.201 4.112 0.089 RESID 2 (V): C 175.807 175.807 175.902 -0.095 RESID 2 (V): CA 62.405 62.405 62.680 -0.275 RESID 2 (V): CB 32.771 32.771 32.013 0.758 RESID 3 (T): N 119.400 119.400 121.845 -2.445 RESID 3 (T): HA 4.264 4.264 4.305 -0.041 RESID 3 (T): C 173.768 173.768 174.164 -0.396 RESID 3 (T): CA 61.695 61.695 63.466 -1.771 RESID 3 (T): CB 69.866 69.866 69.306 0.560 RESID 3 (T): H 8.275 8.275 8.448 -0.173 RESID 4 (A): N 126.744 126.744 124.145 2.599 RESID 4 (A): HA 4.186 4.186 4.537 -0.351 RESID 4 (A): C 177.004 177.004 175.917 1.087 RESID 4 (A): CA 52.136 52.136 51.321 0.815 RESID 4 (A): CB 19.538 19.538 19.239 0.299 RESID 4 (A): H 8.389 8.389 7.660 0.729 RESID 5 (A): N 123.625 123.625 126.062 -2.437 RESID 5 (A): HA 4.265 4.265 4.177 0.088 RESID 5 (A): C 176.349 176.349 176.481 -0.132 RESID 5 (A): CA 52.924 52.924 53.793 -0.869 RESID 5 (A): CB 19.433 19.433 19.465 -0.032 RESID 5 (A): H 8.401 8.401 8.557 -0.156 RESID 6 (L): N 116.180 116.180 110.422 5.758 RESID 6 (L): HA 4.619 4.619 5.260 -0.641 RESID 6 (L): C 175.053 175.053 174.944 0.109 RESID 6 (L): CA 54.302 54.302 52.994 1.308 RESID 6 (L): CB 44.422 44.422 45.037 -0.615 RESID 6 (L): H 7.503 7.503 7.401 0.102 RESID 7 (T): N 119.912 119.912 119.383 0.529 RESID 7 (T): HA 4.919 4.919 5.218 -0.299 RESID 7 (T): C 172.579 172.579 174.201 -1.622 RESID 7 (T): CA 61.651 61.651 61.634 0.017 RESID 7 (T): CB 70.791 70.791 69.861 0.930 RESID 7 (T): H 8.274 8.274 8.932 -0.658 RESID 8 (I): N 124.516 124.516 127.291 -2.775 RESID 8 (I): HA 4.657 4.657 4.222 0.435 RESID 8 (I): C 172.580 172.580 174.480 -1.900 RESID 8 (I): CA 59.183 59.183 61.028 -1.845 RESID 8 (I): CB 39.991 39.991 38.592 1.399 RESID 8 (I): H 9.057 9.057 9.029 0.028 RESID 9 (Y): N 128.834 128.834 128.712 0.122 RESID 9 (Y): HA 5.431 5.431 5.015 0.416 RESID 9 (Y): C 176.588 176.588 175.118 1.470 RESID 9 (Y): CA 57.313 57.313 57.207 0.106 RESID 9 (Y): CB 39.309 39.309 39.465 -0.156 RESID 9 (Y): H 9.251 9.251 9.210 0.041 RESID 10 (T): N 112.113 112.113 117.490 -5.377 RESID 10 (T): HA 5.199 5.199 4.586 0.613 RESID 10 (T): C 175.024 175.024 172.444 2.580 RESID 10 (T): CA 59.817 59.817 61.032 -1.215 RESID 10 (T): CB 72.322 72.322 70.590 1.732 RESID 10 (T): H 8.775 8.775 8.397 0.378 RESID 11 (T): N 104.134 104.134 113.811 -9.677 RESID 11 (T): HA 4.571 4.571 4.703 -0.132 RESID 11 (T): C 176.138 176.138 175.010 1.128 RESID 11 (T): CA 60.910 60.910 60.129 0.781 RESID 11 (T): CB 72.028 72.028 71.482 0.546 RESID 11 (T): H 7.089 7.089 7.679 -0.590 RESID 12 (S): N 115.485 115.485 119.154 -3.669 RESID 12 (S): HA 4.072 4.072 4.152 -0.080 RESID 12 (S): C 175.207 175.207 175.115 0.092 RESID 12 (S): CA 61.033 61.033 61.230 -0.197 RESID 12 (S): CB 63.240 63.240 63.152 0.088 RESID 12 (S): H 9.215 9.215 9.261 -0.046 RESID 13 (W): N 116.393 116.393 115.619 0.774 RESID 13 (W): HA 4.761 4.761 4.696 0.065 RESID 13 (W): C 175.922 175.922 175.785 0.137 RESID 13 (W): CA 54.108 54.108 54.874 -0.766 RESID 13 (W): CB 29.773 29.773 28.961 0.812 RESID 13 (W): H 6.934 6.934 7.469 -0.535 RESID 14 (C): N 125.897 125.897 122.165 3.732 RESID 14 (C): HA 4.230 4.230 4.310 -0.080 RESID 14 (C): C 178.318 178.318 177.175 1.143 RESID 14 (C): CA 60.580 60.580 60.773 -0.193 RESID 14 (C): CB 30.472 30.472 26.919 3.553 RESID 14 (C): H 6.254 6.254 7.592 -1.338 RESID 15 (G): N 119.671 119.671 114.029 5.642 RESID 15 (G): C 176.991 176.991 175.271 1.720 RESID 15 (G): CA 47.401 47.401 47.038 0.363 RESID 15 (G): H 9.023 9.023 8.867 0.156 RESID 16 (Y): N 127.153 127.153 119.073 8.080 RESID 16 (Y): HA 4.251 4.251 4.477 -0.226 RESID 16 (Y): C 180.600 180.600 177.088 3.512 RESID 16 (Y): CA 61.912 61.912 57.794 4.118 RESID 16 (Y): CB 37.749 37.749 37.355 0.394 RESID 16 (Y): H 9.567 9.567 7.727 1.840 RESID 17 (C): N 127.724 127.724 120.065 7.659 RESID 17 (C): HA 3.796 3.796 4.034 -0.238 RESID 17 (C): C 176.170 176.170 176.175 -0.005 RESID 17 (C): CA 64.998 64.998 63.434 1.564 RESID 17 (C): CB 28.616 28.616 27.682 0.934 RESID 17 (C): H 9.819 9.819 7.658 2.161 RESID 18 (L): N 120.018 120.018 116.863 3.155 RESID 18 (L): HA 3.956 3.956 4.270 -0.314 RESID 18 (L): C 179.462 179.462 178.595 0.867 RESID 18 (L): CA 58.651 58.651 57.073 1.578 RESID 18 (L): CB 41.547 41.547 40.341 1.206 RESID 18 (L): H 7.780 7.780 7.680 0.100 RESID 19 (R): N 119.445 119.445 119.778 -0.333 RESID 19 (R): HA 3.996 3.996 4.139 -0.143 RESID 19 (R): C 179.106 179.106 178.424 0.682 RESID 19 (R): CA 60.002 60.002 58.122 1.880 RESID 19 (R): CB 30.420 30.420 30.042 0.378 RESID 19 (R): H 8.115 8.115 7.453 0.662 RESID 20 (L): N 120.995 120.995 119.883 1.112 RESID 20 (L): HA 4.304 4.304 4.287 0.017 RESID 20 (L): C 178.174 178.174 177.881 0.293 RESID 20 (L): CA 57.978 57.978 56.227 1.751 RESID 20 (L): CB 40.945 40.945 41.871 -0.926 RESID 20 (L): H 7.999 7.999 7.912 0.087 RESID 21 (K): N 118.260 118.260 119.174 -0.914 RESID 21 (K): HA 3.338 3.338 3.889 -0.551 RESID 21 (K): C 179.192 179.192 178.993 0.199 RESID 21 (K): CA 61.415 61.415 59.496 1.919 RESID 21 (K): CB 31.791 31.791 31.631 0.160 RESID 21 (K): H 8.106 8.106 7.907 0.199 RESID 22 (T): N 115.320 115.320 111.704 3.616 RESID 22 (T): HA 3.906 3.906 4.056 -0.150 RESID 22 (T): C 176.569 176.569 175.925 0.644 RESID 22 (T): CA 66.851 66.851 66.018 0.833 RESID 22 (T): CB 68.873 68.873 68.067 0.806 RESID 22 (T): H 8.157 8.157 7.864 0.293 RESID 23 (A): N 125.271 125.271 124.454 0.817 RESID 23 (A): HA 4.304 4.304 4.198 0.106 RESID 23 (A): C 181.072 181.072 179.713 1.359 RESID 23 (A): CA 55.083 55.083 54.716 0.367 RESID 23 (A): CB 19.095 19.095 18.056 1.039 RESID 23 (A): H 7.956 7.956 7.304 0.652 RESID 24 (L): N 120.236 120.236 118.134 2.102 RESID 24 (L): HA 4.028 4.028 3.927 0.101 RESID 24 (L): C 179.677 179.677 179.405 0.272 RESID 24 (L): CA 58.881 58.881 57.957 0.924 RESID 24 (L): CB 40.004 40.004 41.537 -1.533 RESID 24 (L): H 8.943 8.943 8.222 0.721 RESID 25 (T): N 118.461 118.461 115.952 2.509 RESID 25 (T): HA 4.211 4.211 4.097 0.114 RESID 25 (T): C 178.558 178.558 177.221 1.337 RESID 25 (T): CA 67.151 67.151 66.538 0.613 RESID 25 (T): CB 68.653 68.653 68.447 0.206 RESID 25 (T): H 8.573 8.573 8.039 0.534 RESID 26 (A): N 126.132 126.132 124.501 1.631 RESID 26 (A): HA 4.189 4.189 4.158 0.031 RESID 26 (A): C 178.576 178.576 178.831 -0.255 RESID 26 (A): CA 55.161 55.161 54.724 0.437 RESID 26 (A): CB 17.902 17.902 18.275 -0.373 RESID 26 (A): H 8.356 8.356 8.440 -0.084 RESID 27 (N): N 114.678 114.678 114.596 0.082 RESID 27 (N): HA 4.685 4.685 4.866 -0.181 RESID 27 (N): C 172.743 172.743 174.442 -1.699 RESID 27 (N): CA 53.767 53.767 53.191 0.576 RESID 27 (N): CB 40.638 40.638 39.033 1.605 RESID 27 (N): H 7.473 7.473 7.633 -0.160 RESID 28 (R): N 115.726 115.726 114.790 0.936 RESID 28 (R): HA 3.950 3.950 3.931 0.019 RESID 28 (R): C 175.079 175.079 174.982 0.097 RESID 28 (R): CA 57.092 57.092 57.179 -0.087 RESID 28 (R): CB 26.396 26.396 27.379 -0.983 RESID 28 (R): H 8.164 8.164 7.843 0.321 RESID 29 (I): N 121.060 121.060 119.392 1.668 RESID 29 (I): HA 4.104 4.104 4.161 -0.057 RESID 29 (I): C 175.053 175.053 175.473 -0.420 RESID 29 (I): CA 60.615 60.615 61.118 -0.503 RESID 29 (I): CB 38.596 38.596 38.499 0.097 RESID 29 (I): H 8.026 8.026 8.208 -0.182 RESID 30 (A): N 131.170 131.170 131.535 -0.365 RESID 30 (A): HA 4.180 4.180 4.529 -0.349 RESID 30 (A): C 176.389 176.389 175.690 0.699 RESID 30 (A): CA 51.873 51.873 51.475 0.398 RESID 30 (A): CB 19.603 19.603 19.839 -0.236 RESID 30 (A): H 8.330 8.330 8.507 -0.177 RESID 31 (Y): N 114.343 114.343 119.935 -5.592 RESID 31 (Y): HA 5.083 5.083 5.108 -0.025 RESID 31 (Y): C 173.462 173.462 173.426 0.036 RESID 31 (Y): CA 55.514 55.514 55.594 -0.080 RESID 31 (Y): CB 41.073 41.073 40.524 0.549 RESID 31 (Y): H 7.532 7.532 7.871 -0.339 RESID 32 (D): N 121.053 121.053 121.348 -0.295 RESID 32 (D): HA 4.929 4.929 4.929 0.000 RESID 32 (D): C 174.554 174.554 174.716 -0.162 RESID 32 (D): CA 52.945 52.945 52.382 0.563 RESID 32 (D): CB 42.657 42.657 44.129 -1.472 RESID 32 (D): H 8.475 8.475 8.891 -0.416 RESID 33 (E): N 125.205 125.205 122.557 2.648 RESID 33 (E): HA 5.169 5.169 4.896 0.273 RESID 33 (E): C 175.104 175.104 174.851 0.253 RESID 33 (E): CA 54.565 54.565 54.545 0.020 RESID 33 (E): CB 32.354 32.354 32.026 0.328 RESID 33 (E): H 8.856 8.856 8.546 0.310 RESID 34 (V): N 128.952 128.952 122.288 6.664 RESID 34 (V): HA 4.039 4.039 4.454 -0.415 RESID 34 (V): C 173.527 173.527 173.655 -0.128 RESID 34 (V): CA 61.477 61.477 60.043 1.434 RESID 34 (V): CB 34.258 34.258 35.137 -0.879 RESID 34 (V): H 8.765 8.765 7.853 0.912 RESID 35 (D): N 127.285 127.285 124.739 2.546 RESID 35 (D): HA 4.971 4.971 4.855 0.116 RESID 35 (D): C 179.431 179.431 177.261 2.170 RESID 35 (D): CA 52.699 52.699 53.659 -0.960 RESID 35 (D): CB 41.969 41.969 42.127 -0.158 RESID 35 (D): H 8.406 8.406 8.438 -0.032 RESID 36 (I): N 120.558 120.558 119.547 1.011 RESID 36 (I): HA 4.344 4.344 4.312 0.032 RESID 36 (I): C 177.085 177.085 176.900 0.185 RESID 36 (I): CA 63.818 63.818 62.983 0.835 RESID 36 (I): CB 37.927 37.927 38.745 -0.818 RESID 36 (I): H 9.093 9.093 7.784 1.309 RESID 37 (E): N 121.671 121.671 119.831 1.840 RESID 37 (E): HA 4.150 4.150 4.131 0.019 RESID 37 (E): C 177.162 177.162 177.975 -0.813 RESID 37 (E): CA 58.350 58.350 59.090 -0.740 RESID 37 (E): CB 29.170 29.170 29.470 -0.300 RESID 37 (E): H 8.803 8.803 8.680 0.123 RESID 38 (H): N 114.690 114.690 117.120 -2.430 RESID 38 (H): HA 4.873 4.873 4.494 0.379 RESID 38 (H): C 174.121 174.121 175.358 -1.237 RESID 38 (H): CA 55.160 55.160 58.570 -3.410 RESID 38 (H): CB 30.938 30.938 30.524 0.414 RESID 38 (H): H 7.718 7.718 8.830 -1.112 RESID 39 (N): N 118.085 118.085 117.735 0.350 RESID 39 (N): HA 4.904 4.904 4.926 -0.022 RESID 39 (N): C 173.612 173.612 175.198 -1.586 RESID 39 (N): CA 52.688 52.688 52.338 0.350 RESID 39 (N): CB 39.540 39.540 38.191 1.349 RESID 39 (N): H 7.100 7.100 8.207 -1.107 RESID 40 (R): N 126.810 126.810 126.504 0.306 RESID 40 (R): HA 4.150 4.150 3.876 0.274 RESID 40 (R): C 178.335 178.335 177.568 0.767 RESID 40 (R): CA 59.428 59.428 60.779 -1.351 RESID 40 (R): CB 29.936 29.936 30.357 -0.420 RESID 40 (R): H 8.781 8.781 8.049 0.732 RESID 41 (A): N 122.220 122.220 120.692 1.528 RESID 41 (A): HA 4.215 4.215 4.224 -0.009 RESID 41 (A): C 181.210 181.210 179.301 1.909 RESID 41 (A): CA 55.061 55.061 54.438 0.624 RESID 41 (A): CB 17.757 17.757 17.884 -0.127 RESID 41 (A): H 8.463 8.463 8.392 0.071 RESID 42 (A): N 122.574 122.574 121.810 0.764 RESID 42 (A): HA 4.237 4.237 4.048 0.189 RESID 42 (A): C 178.954 178.954 179.394 -0.440 RESID 42 (A): CA 54.451 54.451 54.602 -0.151 RESID 42 (A): CB 19.739 19.739 18.293 1.446 RESID 42 (A): H 7.991 7.991 7.477 0.514 RESID 43 (A): N 121.066 121.066 121.100 -0.034 RESID 43 (A): HA 3.808 3.808 4.061 -0.253 RESID 43 (A): C 180.048 180.048 179.809 0.239 RESID 43 (A): CA 56.153 56.153 55.092 1.062 RESID 43 (A): CB 17.981 17.981 18.286 -0.305 RESID 43 (A): H 8.138 8.138 8.506 -0.368 RESID 44 (E): N 117.302 117.302 119.836 -2.534 RESID 44 (E): HA 3.957 3.957 4.089 -0.132 RESID 44 (E): C 179.671 179.671 178.669 1.002 RESID 44 (E): CA 58.957 58.957 58.918 0.039 RESID 44 (E): CB 29.128 29.128 29.506 -0.379 RESID 44 (E): H 8.232 8.232 8.076 0.156 RESID 45 (F): N 122.365 122.365 122.169 0.196 RESID 45 (F): HA 4.232 4.232 4.202 0.030 RESID 45 (F): C 178.049 178.049 177.717 0.332 RESID 45 (F): CA 61.160 61.160 61.237 -0.077 RESID 45 (F): CB 38.182 38.182 39.140 -0.958 RESID 45 (F): H 8.084 8.084 8.267 -0.183 RESID 46 (V): N 120.108 120.108 118.349 1.759 RESID 46 (V): HA 2.938 2.938 3.468 -0.530 RESID 46 (V): C 178.854 178.854 178.104 0.750 RESID 46 (V): CA 67.122 67.122 65.691 1.431 RESID 46 (V): CB 31.127 31.127 31.442 -0.315 RESID 46 (V): H 8.324 8.324 8.553 -0.229 RESID 47 (G): N 106.139 106.139 106.280 -0.141 RESID 47 (G): C 176.669 176.669 176.065 0.604 RESID 47 (G): CA 46.679 46.679 47.091 -0.412 RESID 47 (G): H 8.135 8.135 8.203 -0.068 RESID 48 (S): N 118.815 118.815 117.019 1.796 RESID 48 (S): HA 4.197 4.197 4.311 -0.114 RESID 48 (S): C 176.535 176.535 176.210 0.325 RESID 48 (S): CA 61.406 61.406 60.472 0.934 RESID 48 (S): CB 62.702 62.702 63.889 -1.187 RESID 48 (S): H 8.007 8.007 7.903 0.104 RESID 49 (V): N 115.282 115.282 117.061 -1.779 RESID 49 (V): HA 4.318 4.318 4.108 0.210 RESID 49 (V): C 175.840 175.840 175.884 -0.044 RESID 49 (V): CA 62.180 62.180 62.552 -0.372 RESID 49 (V): CB 31.266 31.266 31.660 -0.394 RESID 49 (V): H 7.032 7.032 7.514 -0.482 RESID 50 (N): N 119.756 119.756 119.461 0.295 RESID 50 (N): HA 5.109 5.109 4.643 0.466 RESID 50 (N): C 176.413 176.413 176.397 0.016 RESID 50 (N): CA 53.474 53.474 53.921 -0.447 RESID 50 (N): CB 40.662 40.662 39.862 0.800 RESID 50 (N): H 7.365 7.365 7.329 0.036 RESID 51 (G): N 110.461 110.461 107.809 2.652 RESID 51 (G): C 174.958 174.958 174.297 0.661 RESID 51 (G): CA 47.509 47.509 44.976 2.533 RESID 51 (G): H 8.534 8.534 8.805 -0.271 RESID 52 (G): N 106.648 106.648 112.815 -6.167 RESID 52 (G): C 174.101 174.101 173.070 1.031 RESID 52 (G): CA 44.416 44.416 45.013 -0.597 RESID 52 (G): H 8.819 8.819 8.233 0.586 RESID 53 (N): N 119.237 119.237 119.817 -0.580 RESID 53 (N): HA 4.730 4.730 5.007 -0.277 RESID 53 (N): C 174.758 174.758 175.719 -0.961 RESID 53 (N): CA 52.637 52.637 51.333 1.304 RESID 53 (N): CB 40.147 40.147 40.394 -0.247 RESID 53 (N): H 7.337 7.337 8.357 -1.020 RESID 54 (R): N 124.880 124.880 117.362 7.518 RESID 54 (R): HA 4.113 4.113 4.174 -0.061 RESID 54 (R): C 174.761 174.761 175.847 -1.086 RESID 54 (R): CA 55.176 55.176 57.104 -1.928 RESID 54 (R): CB 27.519 27.519 27.918 -0.399 RESID 54 (R): H 8.773 8.773 8.841 -0.068 RESID 55 (T): N 117.868 117.868 114.941 2.927 RESID 55 (T): HA 4.000 4.000 4.394 -0.394 RESID 55 (T): C 172.262 172.262 174.148 -1.886 RESID 55 (T): CA 63.305 63.305 64.227 -0.922 RESID 55 (T): CB 69.241 69.241 69.915 -0.674 RESID 55 (T): H 6.979 6.979 8.605 -1.626 RESID 56 (V): N 117.571 117.571 117.432 0.139 RESID 56 (V): HA 4.650 4.650 4.721 -0.071 RESID 56 (V): C 172.088 172.088 173.644 -1.556 RESID 56 (V): CA 57.163 57.163 57.521 -0.358 RESID 56 (V): CB 33.933 33.933 32.591 1.342 RESID 56 (V): H 8.042 8.042 7.822 0.220 RESID 57 (P): HA 5.318 5.318 4.953 0.365 RESID 57 (P): C 177.528 177.528 176.336 1.192 RESID 57 (P): CA 61.782 61.782 62.861 -1.079 RESID 57 (P): CB 34.335 34.335 31.448 2.887 RESID 58 (T): N 121.164 121.164 121.183 -0.019 RESID 58 (T): HA 5.042 5.042 4.732 0.310 RESID 58 (T): C 172.430 172.430 174.063 -1.633 RESID 58 (T): CA 63.593 63.593 62.286 1.307 RESID 58 (T): CB 71.690 71.690 71.022 0.668 RESID 58 (T): H 8.288 8.288 8.830 -0.542 RESID 59 (V): N 127.110 127.110 122.366 4.744 RESID 59 (V): HA 4.928 4.928 5.061 -0.133 RESID 59 (V): C 173.138 173.138 174.528 -1.390 RESID 59 (V): CA 60.487 60.487 59.853 0.634 RESID 59 (V): CB 33.914 33.914 32.599 1.315 RESID 59 (V): H 9.379 9.379 8.276 1.103 RESID 60 (K): N 126.644 126.644 127.065 -0.421 RESID 60 (K): HA 5.361 5.361 5.348 0.013 RESID 60 (K): C 175.442 175.442 175.639 -0.197 RESID 60 (K): CA 54.646 54.646 54.670 -0.024 RESID 60 (K): CB 37.493 37.493 35.446 2.047 RESID 60 (K): H 9.285 9.285 8.706 0.579 RESID 61 (F): N 126.808 126.808 123.761 3.047 RESID 61 (F): HA 4.732 4.732 5.229 -0.497 RESID 61 (F): C 178.125 178.125 177.694 0.431 RESID 61 (F): CA 58.056 58.056 57.312 0.744 RESID 61 (F): CB 41.219 41.219 40.626 0.593 RESID 61 (F): H 9.044 9.044 9.377 -0.333 RESID 62 (A): N 123.447 123.447 122.763 0.684 RESID 62 (A): HA 4.147 4.147 4.198 -0.051 RESID 62 (A): C 177.730 177.730 177.576 0.154 RESID 62 (A): CA 54.923 54.923 54.399 0.524 RESID 62 (A): CB 19.249 19.249 18.684 0.565 RESID 62 (A): H 9.788 9.788 8.464 1.324 RESID 63 (D): N 113.469 113.469 115.634 -2.165 RESID 63 (D): HA 4.580 4.580 4.589 -0.009 RESID 63 (D): C 177.033 177.033 177.334 -0.301 RESID 63 (D): CA 53.116 53.116 53.510 -0.394 RESID 63 (D): CB 40.037 40.037 40.214 -0.177 RESID 63 (D): H 7.663 7.663 7.800 -0.137 RESID 64 (G): N 109.384 109.384 108.661 0.723 RESID 64 (G): C 173.663 173.663 174.107 -0.444 RESID 64 (G): CA 45.324 45.324 45.301 0.023 RESID 64 (G): H 8.362 8.362 8.025 0.337 RESID 65 (S): N 117.882 117.882 116.206 1.676 RESID 65 (S): HA 4.562 4.562 4.877 -0.315 RESID 65 (S): C 173.569 173.569 173.524 0.045 RESID 65 (S): CA 58.949 58.949 56.876 2.073 RESID 65 (S): CB 64.638 64.638 65.016 -0.378 RESID 65 (S): H 8.283 8.283 8.507 -0.224 RESID 66 (T): N 106.791 106.791 115.481 -8.690 RESID 66 (T): HA 6.288 6.288 5.746 0.542 RESID 66 (T): C 175.785 175.785 174.241 1.544 RESID 66 (T): CA 59.427 59.427 59.698 -0.271 RESID 66 (T): CB 72.988 72.988 71.558 1.429 RESID 66 (T): H 8.226 8.226 8.229 -0.003 RESID 67 (L): N 117.788 117.788 124.647 -6.859 RESID 67 (L): HA 4.849 4.849 4.785 0.064 RESID 67 (L): C 175.963 175.963 176.543 -0.580 RESID 67 (L): CA 54.683 54.683 53.515 1.168 RESID 67 (L): CB 47.334 47.334 44.875 2.459 RESID 67 (L): H 8.773 8.773 8.688 0.085 RESID 68 (T): N 120.907 120.907 118.292 2.615 RESID 68 (T): HA 4.564 4.564 4.168 0.396 RESID 68 (T): C 173.237 173.237 174.800 -1.563 RESID 68 (T): CA 62.985 62.985 62.824 0.161 RESID 68 (T): CB 69.060 69.060 69.457 -0.397 RESID 68 (T): H 9.171 9.171 8.501 0.670 RESID 69 (N): N 123.642 123.642 123.025 0.617 RESID 69 (N): HA 4.260 4.260 4.320 -0.060 RESID 69 (N): C 173.221 173.221 173.743 -0.522 RESID 69 (N): CA 53.660 53.660 53.387 0.273 RESID 69 (N): CB 38.251 38.251 38.322 -0.071 RESID 69 (N): H 9.288 9.288 8.471 0.817 RESID 70 (P): HA 4.814 4.814 4.784 0.030 RESID 70 (P): C 176.468 176.468 175.997 0.471 RESID 70 (P): CA 62.766 62.766 61.832 0.934 RESID 70 (P): CB 32.409 32.409 33.756 -1.347 RESID 71 (S): N 114.367 114.367 115.326 -0.959 RESID 71 (S): HA 4.623 4.623 4.433 0.190 RESID 71 (S): C 176.365 176.365 175.786 0.579 RESID 71 (S): CA 56.490 56.490 57.060 -0.570 RESID 71 (S): CB 65.746 65.746 64.554 1.192 RESID 71 (S): H 8.746 8.746 9.235 -0.489 RESID 72 (A): N 123.713 123.713 123.769 -0.056 RESID 72 (A): HA 3.761 3.761 4.066 -0.305 RESID 72 (A): C 179.541 179.541 179.585 -0.044 RESID 72 (A): CA 55.904 55.904 55.467 0.437 RESID 72 (A): CB 17.982 17.982 18.255 -0.273 RESID 72 (A): H 9.318 9.318 8.776 0.542 RESID 73 (D): N 116.546 116.546 116.968 -0.422 RESID 73 (D): HA 4.334 4.334 4.361 -0.027 RESID 73 (D): C 179.269 179.269 178.212 1.057 RESID 73 (D): CA 57.578 57.578 57.448 0.130 RESID 73 (D): CB 40.305 40.305 40.863 -0.558 RESID 73 (D): H 8.247 8.247 8.778 -0.531 RESID 74 (E): N 122.270 122.270 119.644 2.626 RESID 74 (E): HA 4.015 4.015 4.079 -0.064 RESID 74 (E): C 180.037 180.037 179.195 0.842 RESID 74 (E): CA 59.188 59.188 59.048 0.140 RESID 74 (E): CB 30.031 30.031 29.915 0.116 RESID 74 (E): H 7.879 7.879 7.688 0.191 RESID 75 (V): N 120.570 120.570 116.864 3.706 RESID 75 (V): HA 3.677 3.677 3.878 -0.201 RESID 75 (V): C 177.019 177.019 177.888 -0.869 RESID 75 (V): CA 67.228 67.228 66.386 0.842 RESID 75 (V): CB 31.233 31.233 31.439 -0.207 RESID 75 (V): H 7.954 7.954 8.281 -0.327 RESID 76 (K): N 118.912 118.912 120.417 -1.505 RESID 76 (K): HA 3.836 3.836 4.055 -0.219 RESID 76 (K): C 178.149 178.149 178.822 -0.673 RESID 76 (K): CA 60.418 60.418 59.614 0.804 RESID 76 (K): CB 32.404 32.404 32.045 0.359 RESID 76 (K): H 8.363 8.363 7.960 0.403 RESID 77 (A): N 119.071 119.071 121.944 -2.873 RESID 77 (A): HA 4.072 4.072 4.007 0.065 RESID 77 (A): C 180.429 180.429 179.078 1.351 RESID 77 (A): CA 54.838 54.838 55.289 -0.451 RESID 77 (A): CB 18.161 18.161 18.374 -0.213 RESID 77 (A): H 7.942 7.942 7.691 0.252 RESID 78 (K): N 120.160 120.160 118.648 1.512 RESID 78 (K): HA 3.981 3.981 3.991 -0.010 RESID 78 (K): C 177.947 177.947 178.517 -0.570 RESID 78 (K): CA 58.049 58.049 58.564 -0.515 RESID 78 (K): CB 31.330 31.330 32.410 -1.080 RESID 78 (K): H 7.489 7.489 7.499 -0.010 RESID 79 (L): N 118.876 118.876 121.519 -2.643 RESID 79 (L): HA 4.040 4.040 4.202 -0.162 RESID 79 (L): C 180.288 180.288 177.902 2.386 RESID 79 (L): CA 58.127 58.127 57.766 0.361 RESID 79 (L): CB 41.742 41.742 42.070 -0.328 RESID 79 (L): H 8.132 8.132 8.196 -0.064 RESID 80 (V): N 118.811 118.811 116.869 1.942 RESID 80 (V): HA 3.729 3.729 3.703 0.026 RESID 80 (V): C 178.410 178.410 177.311 1.099 RESID 80 (V): CA 65.941 65.941 65.370 0.571 RESID 80 (V): CB 31.971 31.971 31.572 0.399 RESID 80 (V): H 7.879 7.879 8.318 -0.439 RESID 81 (K): N 121.302 121.302 119.713 1.589 RESID 81 (K): HA 4.080 4.080 4.095 -0.015 RESID 81 (K): C 179.478 179.478 177.937 1.541 RESID 81 (K): CA 58.974 58.974 58.860 0.114 RESID 81 (K): CB 32.512 32.512 32.534 -0.022 RESID 81 (K): H 7.572 7.572 7.402 0.170 RESID 82 (I): N 117.470 117.470 118.865 -1.395 RESID 82 (I): HA 3.941 3.941 3.954 -0.013 RESID 82 (I): C 177.493 177.493 177.458 0.035 RESID 82 (I): CA 63.654 63.654 63.718 -0.064 RESID 82 (I): CB 38.346 38.346 38.483 -0.137 RESID 82 (I): H 8.151 8.151 7.428 0.723 RESID 83 (A): N 123.344 123.344 120.139 3.205 RESID 83 (A): HA 4.272 4.272 4.513 -0.241 RESID 83 (A): C 179.129 179.129 177.867 1.262 RESID 83 (A): CA 53.934 53.934 52.391 1.543 RESID 83 (A): CB 18.724 18.724 20.404 -1.680 RESID 83 (A): H 7.857 7.857 8.252 -0.395 RESID 84 (G): N 105.945 105.945 107.907 -1.962 RESID 84 (G): C 174.789 174.789 175.096 -0.307 RESID 84 (G): CA 45.851 45.851 45.325 0.526 RESID 84 (G): H 8.013 8.013 7.791 0.222 RESID 85 (L): N 120.804 120.804 115.088 5.716 RESID 85 (L): HA 4.267 4.267 4.366 -0.099 RESID 85 (L): C 177.621 177.621 176.638 0.983 RESID 85 (L): CA 55.529 55.529 56.497 -0.968 RESID 85 (L): CB 42.407 42.407 41.529 0.878 RESID 85 (L): H 7.715 7.715 8.298 -0.583 RESID 86 (E): N 120.463 120.463 116.765 3.698 RESID 86 (E): HA 4.150 4.150 4.282 -0.132 RESID 86 (E): C 176.358 176.358 175.131 1.227 RESID 86 (E): CA 56.941 56.941 55.457 1.484 RESID 86 (E): CB 30.177 30.177 32.423 -2.246 RESID 86 (E): H 8.207 8.207 7.323 0.884 RESID 87 (H): N 119.416 119.416 118.106 1.310 RESID 87 (H): HA 4.611 4.611 4.544 0.067 RESID 87 (H): C 174.995 174.995 175.673 -0.678 RESID 87 (H): CA 56.093 56.093 58.049 -1.956 RESID 87 (H): CB 30.318 30.318 30.979 -0.661 RESID 87 (H): H 8.203 8.203 8.417 -0.214 N HA C CA CB H RESID 3 (T): -2.445 -0.041 -0.396 -1.771 0.560 -0.173 RESID 4 (A): 2.599 -0.351 1.087 0.815 0.299 0.729 RESID 5 (A): -2.437 0.088 -0.132 -0.869 -0.032 -0.156 RESID 6 (L): 5.758 -0.641 0.109 1.308 -0.615 0.102 RESID 7 (T): 0.529 -0.299 -1.622 0.017 0.930 -0.658 RESID 8 (I): -2.775 0.435 -1.900 -1.845 1.399 0.028 RESID 9 (Y): 0.122 0.416 1.470 0.106 -0.156 0.041 RESID 10 (T): -5.377 0.613 2.580 -1.215 1.732 0.378 RESID 11 (T): -9.677 -0.132 1.128 0.781 0.546 -0.590 RESID 12 (S): -3.669 -0.080 0.092 -0.197 0.088 -0.046 RESID 13 (W): 0.774 0.065 0.137 -0.766 0.812 -0.535 RESID 14 (C): 3.732 -0.080 1.143 -0.193 3.553 -1.338 RESID 15 (G): 5.642 ----- 1.720 0.363 ----- 0.156 RESID 16 (Y): 8.080 -0.226 3.512 4.118 0.394 1.840 RESID 17 (C): 7.659 -0.238 -0.005 1.564 0.934 2.161 RESID 18 (L): 3.155 -0.314 0.867 1.578 1.206 0.100 RESID 19 (R): -0.333 -0.143 0.682 1.880 0.378 0.662 RESID 20 (L): 1.112 0.017 0.293 1.751 -0.926 0.087 RESID 21 (K): -0.914 -0.551 0.199 1.919 0.160 0.199 RESID 22 (T): 3.616 -0.150 0.644 0.833 0.806 0.293 RESID 23 (A): 0.817 0.106 1.359 0.367 1.039 0.652 RESID 24 (L): 2.102 0.101 0.272 0.924 -1.533 0.721 RESID 25 (T): 2.509 0.114 1.337 0.613 0.206 0.534 RESID 26 (A): 1.631 0.031 -0.255 0.437 -0.373 -0.084 RESID 27 (N): 0.082 -0.181 -1.699 0.576 1.605 -0.160 RESID 28 (R): 0.936 0.019 0.097 -0.087 -0.983 0.321 RESID 29 (I): 1.668 -0.057 -0.420 -0.503 0.097 -0.182 RESID 30 (A): -0.365 -0.349 0.699 0.398 -0.236 -0.177 RESID 31 (Y): -5.592 -0.025 0.036 -0.080 0.549 -0.339 RESID 32 (D): -0.295 0.000 -0.162 0.563 -1.472 -0.416 RESID 33 (E): 2.648 0.273 0.253 0.020 0.328 0.310 RESID 34 (V): 6.664 -0.415 -0.128 1.434 -0.879 0.912 RESID 35 (D): 2.546 0.116 2.170 -0.960 -0.158 -0.032 RESID 36 (I): 1.011 0.032 0.185 0.835 -0.818 1.309 RESID 37 (E): 1.840 0.019 -0.813 -0.740 -0.300 0.123 RESID 38 (H): -2.430 0.379 -1.237 -3.410 0.414 -1.112 RESID 39 (N): 0.350 -0.022 -1.586 0.350 1.349 -1.107 RESID 40 (R): 0.306 0.274 0.767 -1.351 -0.420 0.732 RESID 41 (A): 1.528 -0.009 1.909 0.624 -0.127 0.071 RESID 42 (A): 0.764 0.189 -0.440 -0.151 1.446 0.514 RESID 43 (A): -0.034 -0.253 0.239 1.062 -0.305 -0.368 RESID 44 (E): -2.534 -0.132 1.002 0.039 -0.379 0.156 RESID 45 (F): 0.196 0.030 0.332 -0.077 -0.958 -0.183 RESID 46 (V): 1.759 -0.530 0.750 1.431 -0.315 -0.229 RESID 47 (G): -0.141 ----- 0.604 -0.412 ----- -0.068 RESID 48 (S): 1.796 -0.114 0.325 0.934 -1.187 0.104 RESID 49 (V): -1.779 0.210 -0.044 -0.372 -0.394 -0.482 RESID 50 (N): 0.295 0.466 0.016 -0.447 0.800 0.036 RESID 51 (G): 2.652 ----- 0.661 2.533 ----- -0.271 RESID 52 (G): -6.167 ----- 1.031 -0.597 ----- 0.586 RESID 53 (N): -0.580 -0.277 -0.961 1.304 -0.247 -1.020 RESID 54 (R): 7.518 -0.061 -1.086 -1.928 -0.399 -0.068 RESID 55 (T): 2.927 -0.394 -1.886 -0.922 -0.674 -1.626 RESID 56 (V): 0.139 -0.071 -1.556 -0.358 1.342 0.220 RESID 57 (P): ----- 0.365 1.192 -1.079 2.887 ----- RESID 58 (T): -0.019 0.310 -1.633 1.307 0.668 -0.542 RESID 59 (V): 4.744 -0.133 -1.390 0.634 1.315 1.103 RESID 60 (K): -0.421 0.013 -0.197 -0.024 2.047 0.579 RESID 61 (F): 3.047 -0.497 0.431 0.744 0.593 -0.333 RESID 62 (A): 0.684 -0.051 0.154 0.524 0.565 1.324 RESID 63 (D): -2.165 -0.009 -0.301 -0.394 -0.177 -0.137 RESID 64 (G): 0.723 ----- -0.444 0.023 ----- 0.337 RESID 65 (S): 1.676 -0.315 0.045 2.073 -0.378 -0.224 RESID 66 (T): -8.690 0.542 1.544 -0.271 1.429 -0.003 RESID 67 (L): -6.859 0.064 -0.580 1.168 2.459 0.085 RESID 68 (T): 2.615 0.396 -1.563 0.161 -0.397 0.670 RESID 69 (N): 0.617 -0.060 -0.522 0.273 -0.071 0.817 RESID 70 (P): ----- 0.030 0.471 0.934 -1.347 ----- RESID 71 (S): -0.959 0.190 0.579 -0.570 1.192 -0.489 RESID 72 (A): -0.056 -0.305 -0.044 0.437 -0.273 0.542 RESID 73 (D): -0.422 -0.027 1.057 0.130 -0.558 -0.531 RESID 74 (E): 2.626 -0.064 0.842 0.140 0.116 0.191 RESID 75 (V): 3.706 -0.201 -0.869 0.842 -0.207 -0.327 RESID 76 (K): -1.505 -0.219 -0.673 0.804 0.359 0.403 RESID 77 (A): -2.873 0.065 1.351 -0.451 -0.213 0.252 RESID 78 (K): 1.512 -0.010 -0.570 -0.515 -1.080 -0.010 RESID 79 (L): -2.643 -0.162 2.386 0.361 -0.328 -0.064 RESID 80 (V): 1.942 0.026 1.099 0.571 0.399 -0.439 RESID 81 (K): 1.589 -0.015 1.541 0.114 -0.022 0.170 RESID 82 (I): -1.395 -0.013 0.035 -0.064 -0.137 0.723 RESID 83 (A): 3.205 -0.241 1.262 1.543 -1.680 -0.395 RESID 84 (G): -1.962 ----- -0.307 0.526 ----- 0.222 RESID 85 (L): 5.716 -0.099 0.983 -0.968 0.878 -0.583 RESID 86 (E): 3.698 -0.132 1.227 1.484 -2.246 0.884 RESID 87 (H): 1.310 0.067 -0.678 -1.956 -0.661 -0.214 DATA CS_STAT_INFO N RMS: 3.330 ppm Count: 83 Average Difference: -0.595 +/- 3.297 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 92 Average Difference: 0.007 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 1.083 ppm Count: 86 Average Difference: -0.229 +/- 1.064 ppm DATA CS_STAT_INFO CA RMS: 1.118 ppm Count: 86 Average Difference: -0.238 +/- 1.099 ppm DATA CS_STAT_INFO CB RMS: 1.029 ppm Count: 80 Average Difference: -0.187 +/- 1.018 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 83 Average Difference: -0.080 +/- 0.628 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.201 4.201 4.137 0.064 RESID 2 (V): C 175.807 175.807 175.935 -0.128 RESID 2 (V): CA 62.405 62.405 63.259 -0.854 RESID 2 (V): CB 32.771 32.771 30.123 2.647 RESID 3 (T): N 119.400 119.400 121.532 -2.132 RESID 3 (T): HA 4.264 4.264 4.311 -0.047 RESID 3 (T): C 173.768 173.768 174.425 -0.657 RESID 3 (T): CA 61.695 61.695 61.921 -0.226 RESID 3 (T): CB 69.866 69.866 69.179 0.687 RESID 3 (T): H 8.275 8.275 8.488 -0.213 RESID 4 (A): N 126.744 126.744 123.881 2.863 RESID 4 (A): HA 4.186 4.186 4.758 -0.572 RESID 4 (A): C 177.004 177.004 176.300 0.704 RESID 4 (A): CA 52.136 52.136 51.607 0.529 RESID 4 (A): CB 19.538 19.538 20.811 -1.273 RESID 4 (A): H 8.389 8.389 7.509 0.880 RESID 5 (A): N 123.625 123.625 127.593 -3.968 RESID 5 (A): HA 4.265 4.265 4.211 0.054 RESID 5 (A): C 176.349 176.349 175.990 0.359 RESID 5 (A): CA 52.924 52.924 54.264 -1.340 RESID 5 (A): CB 19.433 19.433 19.783 -0.350 RESID 5 (A): H 8.401 8.401 8.790 -0.389 RESID 6 (L): N 116.180 116.180 110.275 5.905 RESID 6 (L): HA 4.619 4.619 5.340 -0.721 RESID 6 (L): C 175.053 175.053 174.818 0.235 RESID 6 (L): CA 54.302 54.302 53.005 1.296 RESID 6 (L): CB 44.422 44.422 45.572 -1.150 RESID 6 (L): H 7.503 7.503 7.569 -0.066 RESID 7 (T): N 119.912 119.912 119.049 0.863 RESID 7 (T): HA 4.919 4.919 4.852 0.067 RESID 7 (T): C 172.579 172.579 173.917 -1.338 RESID 7 (T): CA 61.651 61.651 62.126 -0.474 RESID 7 (T): CB 70.791 70.791 69.001 1.790 RESID 7 (T): H 8.274 8.274 9.082 -0.808 RESID 8 (I): N 124.516 124.516 127.255 -2.739 RESID 8 (I): HA 4.657 4.657 4.176 0.481 RESID 8 (I): C 172.580 172.580 174.359 -1.779 RESID 8 (I): CA 59.183 59.183 61.081 -1.899 RESID 8 (I): CB 39.991 39.991 39.380 0.611 RESID 8 (I): H 9.057 9.057 9.040 0.017 RESID 9 (Y): N 128.834 128.834 127.708 1.126 RESID 9 (Y): HA 5.431 5.431 5.395 0.036 RESID 9 (Y): C 176.588 176.588 175.045 1.543 RESID 9 (Y): CA 57.313 57.313 56.108 1.205 RESID 9 (Y): CB 39.309 39.309 39.361 -0.052 RESID 9 (Y): H 9.251 9.251 9.221 0.030 RESID 10 (T): N 112.113 112.113 118.021 -5.908 RESID 10 (T): HA 5.199 5.199 4.583 0.616 RESID 10 (T): C 175.024 175.024 173.083 1.941 RESID 10 (T): CA 59.817 59.817 61.632 -1.815 RESID 10 (T): CB 72.322 72.322 70.017 2.305 RESID 10 (T): H 8.775 8.775 8.217 0.558 RESID 11 (T): N 104.134 104.134 121.130 -16.996 RESID 11 (T): HA 4.571 4.571 4.753 -0.182 RESID 11 (T): C 176.138 176.138 175.235 0.903 RESID 11 (T): CA 60.910 60.910 60.565 0.345 RESID 11 (T): CB 72.028 72.028 70.668 1.360 RESID 11 (T): H 7.089 7.089 8.302 -1.213 RESID 12 (S): N 115.485 115.485 118.346 -2.861 RESID 12 (S): HA 4.072 4.072 4.261 -0.189 RESID 12 (S): C 175.207 175.207 175.827 -0.620 RESID 12 (S): CA 61.033 61.033 60.042 0.991 RESID 12 (S): CB 63.240 63.240 62.890 0.350 RESID 12 (S): H 9.215 9.215 9.089 0.126 RESID 13 (W): N 116.393 116.393 117.915 -1.522 RESID 13 (W): HA 4.761 4.761 4.532 0.229 RESID 13 (W): C 175.922 175.922 175.393 0.529 RESID 13 (W): CA 54.108 54.108 56.230 -2.122 RESID 13 (W): CB 29.773 29.773 28.301 1.472 RESID 13 (W): H 6.934 6.934 7.475 -0.541 RESID 14 (C): N 125.897 125.897 120.641 5.256 RESID 14 (C): HA 4.230 4.230 4.494 -0.264 RESID 14 (C): C 178.318 178.318 176.710 1.608 RESID 14 (C): CA 60.580 60.580 60.081 0.499 RESID 14 (C): CB 30.472 30.472 29.032 1.440 RESID 14 (C): H 6.254 6.254 7.306 -1.052 RESID 15 (G): N 119.671 119.671 111.358 8.313 RESID 15 (G): C 176.991 176.991 175.560 1.431 RESID 15 (G): CA 47.401 47.401 46.513 0.888 RESID 15 (G): H 9.023 9.023 8.926 0.097 RESID 16 (Y): N 127.153 127.153 119.143 8.010 RESID 16 (Y): HA 4.251 4.251 4.540 -0.289 RESID 16 (Y): C 180.600 180.600 177.030 3.570 RESID 16 (Y): CA 61.912 61.912 57.281 4.631 RESID 16 (Y): CB 37.749 37.749 37.278 0.471 RESID 16 (Y): H 9.567 9.567 7.717 1.850 RESID 17 (C): N 127.724 127.724 118.887 8.837 RESID 17 (C): HA 3.796 3.796 3.980 -0.184 RESID 17 (C): C 176.170 176.170 176.468 -0.298 RESID 17 (C): CA 64.998 64.998 62.637 2.361 RESID 17 (C): CB 28.616 28.616 27.166 1.450 RESID 17 (C): H 9.819 9.819 7.608 2.211 RESID 18 (L): N 120.018 120.018 118.552 1.466 RESID 18 (L): HA 3.956 3.956 4.277 -0.321 RESID 18 (L): C 179.462 179.462 178.395 1.067 RESID 18 (L): CA 58.651 58.651 56.870 1.781 RESID 18 (L): CB 41.547 41.547 40.885 0.662 RESID 18 (L): H 7.780 7.780 7.955 -0.175 RESID 19 (R): N 119.445 119.445 120.878 -1.433 RESID 19 (R): HA 3.996 3.996 4.019 -0.023 RESID 19 (R): C 179.106 179.106 178.322 0.784 RESID 19 (R): CA 60.002 60.002 58.498 1.504 RESID 19 (R): CB 30.420 30.420 29.653 0.767 RESID 19 (R): H 8.115 8.115 7.797 0.318 RESID 20 (L): N 120.995 120.995 120.541 0.454 RESID 20 (L): HA 4.304 4.304 4.103 0.201 RESID 20 (L): C 178.174 178.174 178.376 -0.202 RESID 20 (L): CA 57.978 57.978 57.649 0.329 RESID 20 (L): CB 40.945 40.945 41.560 -0.615 RESID 20 (L): H 7.999 7.999 8.595 -0.596 RESID 21 (K): N 118.260 118.260 118.894 -0.634 RESID 21 (K): HA 3.338 3.338 3.659 -0.321 RESID 21 (K): C 179.192 179.192 179.649 -0.457 RESID 21 (K): CA 61.415 61.415 59.297 2.118 RESID 21 (K): CB 31.791 31.791 31.495 0.296 RESID 21 (K): H 8.106 8.106 7.960 0.146 RESID 22 (T): N 115.320 115.320 116.339 -1.019 RESID 22 (T): HA 3.906 3.906 3.965 -0.059 RESID 22 (T): C 176.569 176.569 176.211 0.358 RESID 22 (T): CA 66.851 66.851 66.718 0.133 RESID 22 (T): CB 68.873 68.873 68.630 0.243 RESID 22 (T): H 8.157 8.157 8.373 -0.216 RESID 23 (A): N 125.271 125.271 124.503 0.768 RESID 23 (A): HA 4.304 4.304 4.069 0.235 RESID 23 (A): C 181.072 181.072 179.592 1.480 RESID 23 (A): CA 55.083 55.083 55.155 -0.072 RESID 23 (A): CB 19.095 19.095 18.109 0.986 RESID 23 (A): H 7.956 7.956 7.686 0.270 RESID 24 (L): N 120.236 120.236 117.698 2.538 RESID 24 (L): HA 4.028 4.028 3.954 0.074 RESID 24 (L): C 179.677 179.677 179.588 0.089 RESID 24 (L): CA 58.881 58.881 57.820 1.061 RESID 24 (L): CB 40.004 40.004 41.495 -1.491 RESID 24 (L): H 8.943 8.943 8.126 0.817 RESID 25 (T): N 118.461 118.461 115.762 2.699 RESID 25 (T): HA 4.211 4.211 4.165 0.046 RESID 25 (T): C 178.558 178.558 177.237 1.321 RESID 25 (T): CA 67.151 67.151 66.500 0.651 RESID 25 (T): CB 68.653 68.653 68.441 0.212 RESID 25 (T): H 8.573 8.573 8.592 -0.019 RESID 26 (A): N 126.132 126.132 124.939 1.193 RESID 26 (A): HA 4.189 4.189 4.199 -0.010 RESID 26 (A): C 178.576 178.576 178.650 -0.074 RESID 26 (A): CA 55.161 55.161 54.685 0.476 RESID 26 (A): CB 17.902 17.902 18.313 -0.411 RESID 26 (A): H 8.356 8.356 8.407 -0.051 RESID 27 (N): N 114.678 114.678 113.982 0.696 RESID 27 (N): HA 4.685 4.685 4.785 -0.100 RESID 27 (N): C 172.743 172.743 174.325 -1.582 RESID 27 (N): CA 53.767 53.767 52.943 0.824 RESID 27 (N): CB 40.638 40.638 39.120 1.518 RESID 27 (N): H 7.473 7.473 7.581 -0.108 RESID 28 (R): N 115.726 115.726 116.264 -0.538 RESID 28 (R): HA 3.950 3.950 3.900 0.050 RESID 28 (R): C 175.079 175.079 174.844 0.235 RESID 28 (R): CA 57.092 57.092 56.926 0.166 RESID 28 (R): CB 26.396 26.396 27.298 -0.902 RESID 28 (R): H 8.164 8.164 7.549 0.615 RESID 29 (I): N 121.060 121.060 119.594 1.466 RESID 29 (I): HA 4.104 4.104 4.231 -0.127 RESID 29 (I): C 175.053 175.053 175.159 -0.106 RESID 29 (I): CA 60.615 60.615 60.495 0.120 RESID 29 (I): CB 38.596 38.596 38.511 0.085 RESID 29 (I): H 8.026 8.026 8.268 -0.242 RESID 30 (A): N 131.170 131.170 132.050 -0.880 RESID 30 (A): HA 4.180 4.180 4.318 -0.138 RESID 30 (A): C 176.389 176.389 175.906 0.483 RESID 30 (A): CA 51.873 51.873 52.228 -0.355 RESID 30 (A): CB 19.603 19.603 19.131 0.472 RESID 30 (A): H 8.330 8.330 8.583 -0.253 RESID 31 (Y): N 114.343 114.343 121.235 -6.892 RESID 31 (Y): HA 5.083 5.083 4.908 0.175 RESID 31 (Y): C 173.462 173.462 173.923 -0.461 RESID 31 (Y): CA 55.514 55.514 55.315 0.199 RESID 31 (Y): CB 41.073 41.073 40.566 0.506 RESID 31 (Y): H 7.532 7.532 7.739 -0.207 RESID 32 (D): N 121.053 121.053 122.286 -1.233 RESID 32 (D): HA 4.929 4.929 4.977 -0.048 RESID 32 (D): C 174.554 174.554 174.680 -0.126 RESID 32 (D): CA 52.945 52.945 53.433 -0.488 RESID 32 (D): CB 42.657 42.657 43.939 -1.282 RESID 32 (D): H 8.475 8.475 8.980 -0.505 RESID 33 (E): N 125.205 125.205 120.877 4.328 RESID 33 (E): HA 5.169 5.169 5.086 0.083 RESID 33 (E): C 175.104 175.104 174.671 0.433 RESID 33 (E): CA 54.565 54.565 54.911 -0.346 RESID 33 (E): CB 32.354 32.354 32.989 -0.635 RESID 33 (E): H 8.856 8.856 8.503 0.353 RESID 34 (V): N 128.952 128.952 121.954 6.998 RESID 34 (V): HA 4.039 4.039 4.497 -0.458 RESID 34 (V): C 173.527 173.527 173.764 -0.237 RESID 34 (V): CA 61.477 61.477 60.124 1.353 RESID 34 (V): CB 34.258 34.258 35.682 -1.424 RESID 34 (V): H 8.765 8.765 8.710 0.055 RESID 35 (D): N 127.285 127.285 125.454 1.831 RESID 35 (D): HA 4.971 4.971 4.861 0.110 RESID 35 (D): C 179.431 179.431 176.929 2.502 RESID 35 (D): CA 52.699 52.699 53.462 -0.763 RESID 35 (D): CB 41.969 41.969 42.691 -0.721 RESID 35 (D): H 8.406 8.406 8.465 -0.059 RESID 36 (I): N 120.558 120.558 119.126 1.432 RESID 36 (I): HA 4.344 4.344 4.266 0.078 RESID 36 (I): C 177.085 177.085 176.943 0.142 RESID 36 (I): CA 63.818 63.818 62.631 1.187 RESID 36 (I): CB 37.927 37.927 38.755 -0.828 RESID 36 (I): H 9.093 9.093 8.275 0.818 RESID 37 (E): N 121.671 121.671 120.554 1.117 RESID 37 (E): HA 4.150 4.150 4.151 -0.001 RESID 37 (E): C 177.162 177.162 178.084 -0.922 RESID 37 (E): CA 58.350 58.350 58.614 -0.265 RESID 37 (E): CB 29.170 29.170 29.884 -0.714 RESID 37 (E): H 8.803 8.803 8.631 0.172 RESID 38 (H): N 114.690 114.690 115.565 -0.875 RESID 38 (H): HA 4.873 4.873 4.655 0.218 RESID 38 (H): C 174.121 174.121 174.171 -0.050 RESID 38 (H): CA 55.160 55.160 56.769 -1.609 RESID 38 (H): CB 30.938 30.938 30.236 0.702 RESID 38 (H): H 7.718 7.718 8.273 -0.555 RESID 39 (N): N 118.085 118.085 118.537 -0.452 RESID 39 (N): HA 4.904 4.904 4.979 -0.075 RESID 39 (N): C 173.612 173.612 174.754 -1.142 RESID 39 (N): CA 52.688 52.688 52.872 -0.184 RESID 39 (N): CB 39.540 39.540 39.871 -0.331 RESID 39 (N): H 7.100 7.100 7.425 -0.325 RESID 40 (R): N 126.810 126.810 126.219 0.591 RESID 40 (R): HA 4.150 4.150 3.939 0.211 RESID 40 (R): C 178.335 178.335 177.596 0.739 RESID 40 (R): CA 59.428 59.428 60.591 -1.163 RESID 40 (R): CB 29.936 29.936 30.343 -0.407 RESID 40 (R): H 8.781 8.781 8.693 0.088 RESID 41 (A): N 122.220 122.220 121.483 0.737 RESID 41 (A): HA 4.215 4.215 4.146 0.069 RESID 41 (A): C 181.210 181.210 179.148 2.062 RESID 41 (A): CA 55.061 55.061 54.591 0.470 RESID 41 (A): CB 17.757 17.757 17.795 -0.038 RESID 41 (A): H 8.463 8.463 8.430 0.033 RESID 42 (A): N 122.574 122.574 121.425 1.149 RESID 42 (A): HA 4.237 4.237 3.887 0.350 RESID 42 (A): C 178.954 178.954 178.908 0.046 RESID 42 (A): CA 54.451 54.451 54.202 0.249 RESID 42 (A): CB 19.739 19.739 18.068 1.671 RESID 42 (A): H 7.991 7.991 7.867 0.124 RESID 43 (A): N 121.066 121.066 121.177 -0.111 RESID 43 (A): HA 3.808 3.808 4.030 -0.222 RESID 43 (A): C 180.048 180.048 179.809 0.239 RESID 43 (A): CA 56.153 56.153 55.011 1.142 RESID 43 (A): CB 17.981 17.981 18.282 -0.301 RESID 43 (A): H 8.138 8.138 8.247 -0.109 RESID 44 (E): N 117.302 117.302 119.529 -2.227 RESID 44 (E): HA 3.957 3.957 4.065 -0.108 RESID 44 (E): C 179.671 179.671 178.560 1.111 RESID 44 (E): CA 58.957 58.957 58.826 0.131 RESID 44 (E): CB 29.128 29.128 29.515 -0.387 RESID 44 (E): H 8.232 8.232 8.231 0.001 RESID 45 (F): N 122.365 122.365 120.131 2.234 RESID 45 (F): HA 4.232 4.232 4.239 -0.007 RESID 45 (F): C 178.049 178.049 177.431 0.618 RESID 45 (F): CA 61.160 61.160 61.025 0.135 RESID 45 (F): CB 38.182 38.182 39.298 -1.116 RESID 45 (F): H 8.084 8.084 7.843 0.241 RESID 46 (V): N 120.108 120.108 117.859 2.249 RESID 46 (V): HA 2.938 2.938 3.469 -0.531 RESID 46 (V): C 178.854 178.854 177.863 0.991 RESID 46 (V): CA 67.122 67.122 65.340 1.782 RESID 46 (V): CB 31.127 31.127 31.337 -0.210 RESID 46 (V): H 8.324 8.324 8.365 -0.041 RESID 47 (G): N 106.139 106.139 106.894 -0.755 RESID 47 (G): C 176.669 176.669 176.643 0.026 RESID 47 (G): CA 46.679 46.679 46.819 -0.140 RESID 47 (G): H 8.135 8.135 7.752 0.383 RESID 48 (S): N 118.815 118.815 117.397 1.418 RESID 48 (S): HA 4.197 4.197 4.270 -0.073 RESID 48 (S): C 176.535 176.535 175.900 0.635 RESID 48 (S): CA 61.406 61.406 60.524 0.882 RESID 48 (S): CB 62.702 62.702 63.421 -0.719 RESID 48 (S): H 8.007 8.007 7.689 0.318 RESID 49 (V): N 115.282 115.282 114.379 0.903 RESID 49 (V): HA 4.318 4.318 4.088 0.230 RESID 49 (V): C 175.840 175.840 174.397 1.443 RESID 49 (V): CA 62.180 62.180 61.145 1.035 RESID 49 (V): CB 31.266 31.266 30.670 0.596 RESID 49 (V): H 7.032 7.032 7.137 -0.105 RESID 50 (N): N 119.756 119.756 119.297 0.459 RESID 50 (N): HA 5.109 5.109 4.803 0.306 RESID 50 (N): C 176.413 176.413 175.651 0.762 RESID 50 (N): CA 53.474 53.474 53.072 0.402 RESID 50 (N): CB 40.662 40.662 40.619 0.043 RESID 50 (N): H 7.365 7.365 7.265 0.100 RESID 51 (G): N 110.461 110.461 107.259 3.202 RESID 51 (G): C 174.958 174.958 174.531 0.427 RESID 51 (G): CA 47.509 47.509 44.884 2.625 RESID 51 (G): H 8.534 8.534 8.757 -0.223 RESID 52 (G): N 106.648 106.648 116.276 -9.628 RESID 52 (G): C 174.101 174.101 173.835 0.266 RESID 52 (G): CA 44.416 44.416 45.061 -0.645 RESID 52 (G): H 8.819 8.819 7.961 0.858 RESID 53 (N): N 119.237 119.237 119.339 -0.102 RESID 53 (N): HA 4.730 4.730 5.036 -0.306 RESID 53 (N): C 174.758 174.758 173.713 1.045 RESID 53 (N): CA 52.637 52.637 51.526 1.111 RESID 53 (N): CB 40.147 40.147 41.200 -1.053 RESID 53 (N): H 7.337 7.337 8.196 -0.859 RESID 54 (R): N 124.880 124.880 120.662 4.218 RESID 54 (R): HA 4.113 4.113 4.559 -0.446 RESID 54 (R): C 174.761 174.761 175.771 -1.010 RESID 54 (R): CA 55.176 55.176 56.839 -1.663 RESID 54 (R): CB 27.519 27.519 28.747 -1.228 RESID 54 (R): H 8.773 8.773 8.678 0.095 RESID 55 (T): N 117.868 117.868 119.187 -1.319 RESID 55 (T): HA 4.000 4.000 4.905 -0.905 RESID 55 (T): C 172.262 172.262 173.330 -1.068 RESID 55 (T): CA 63.305 63.305 62.355 0.950 RESID 55 (T): CB 69.241 69.241 70.662 -1.421 RESID 55 (T): H 6.979 6.979 10.029 -3.050 RESID 56 (V): N 117.571 117.571 120.415 -2.844 RESID 56 (V): HA 4.650 4.650 4.772 -0.122 RESID 56 (V): C 172.088 172.088 173.760 -1.672 RESID 56 (V): CA 57.163 57.163 57.922 -0.759 RESID 56 (V): CB 33.933 33.933 32.068 1.865 RESID 56 (V): H 8.042 8.042 8.765 -0.723 RESID 57 (P): HA 5.318 5.318 4.996 0.322 RESID 57 (P): C 177.528 177.528 176.396 1.132 RESID 57 (P): CA 61.782 61.782 62.821 -1.039 RESID 57 (P): CB 34.335 34.335 32.298 2.037 RESID 58 (T): N 121.164 121.164 117.592 3.572 RESID 58 (T): HA 5.042 5.042 4.980 0.062 RESID 58 (T): C 172.430 172.430 172.840 -0.410 RESID 58 (T): CA 63.593 63.593 61.671 1.922 RESID 58 (T): CB 71.690 71.690 72.795 -1.105 RESID 58 (T): H 8.288 8.288 8.645 -0.357 RESID 59 (V): N 127.110 127.110 123.371 3.739 RESID 59 (V): HA 4.928 4.928 4.913 0.015 RESID 59 (V): C 173.138 173.138 173.531 -0.393 RESID 59 (V): CA 60.487 60.487 59.636 0.851 RESID 59 (V): CB 33.914 33.914 34.957 -1.043 RESID 59 (V): H 9.379 9.379 8.321 1.058 RESID 60 (K): N 126.644 126.644 128.143 -1.499 RESID 60 (K): HA 5.361 5.361 5.160 0.201 RESID 60 (K): C 175.442 175.442 176.180 -0.738 RESID 60 (K): CA 54.646 54.646 54.945 -0.299 RESID 60 (K): CB 37.493 37.493 34.736 2.757 RESID 60 (K): H 9.285 9.285 8.731 0.554 RESID 61 (F): N 126.808 126.808 121.013 5.795 RESID 61 (F): HA 4.732 4.732 4.971 -0.239 RESID 61 (F): C 178.125 178.125 177.886 0.239 RESID 61 (F): CA 58.056 58.056 57.694 0.362 RESID 61 (F): CB 41.219 41.219 40.479 0.740 RESID 61 (F): H 9.044 9.044 8.904 0.140 RESID 62 (A): N 123.447 123.447 123.332 0.115 RESID 62 (A): HA 4.147 4.147 4.125 0.022 RESID 62 (A): C 177.730 177.730 178.193 -0.463 RESID 62 (A): CA 54.923 54.923 54.443 0.480 RESID 62 (A): CB 19.249 19.249 18.594 0.655 RESID 62 (A): H 9.788 9.788 8.822 0.966 RESID 63 (D): N 113.469 113.469 117.581 -4.112 RESID 63 (D): HA 4.580 4.580 4.535 0.045 RESID 63 (D): C 177.033 177.033 177.572 -0.539 RESID 63 (D): CA 53.116 53.116 54.216 -1.100 RESID 63 (D): CB 40.037 40.037 40.992 -0.955 RESID 63 (D): H 7.663 7.663 8.270 -0.607 RESID 64 (G): N 109.384 109.384 106.553 2.831 RESID 64 (G): C 173.663 173.663 174.935 -1.272 RESID 64 (G): CA 45.324 45.324 45.197 0.127 RESID 64 (G): H 8.362 8.362 8.082 0.280 RESID 65 (S): N 117.882 117.882 118.094 -0.212 RESID 65 (S): HA 4.562 4.562 4.772 -0.210 RESID 65 (S): C 173.569 173.569 173.857 -0.288 RESID 65 (S): CA 58.949 58.949 59.390 -0.441 RESID 65 (S): CB 64.638 64.638 64.007 0.631 RESID 65 (S): H 8.283 8.283 8.014 0.269 RESID 66 (T): N 106.791 106.791 114.988 -8.197 RESID 66 (T): HA 6.288 6.288 5.704 0.584 RESID 66 (T): C 175.785 175.785 174.257 1.528 RESID 66 (T): CA 59.427 59.427 60.532 -1.105 RESID 66 (T): CB 72.988 72.988 71.720 1.268 RESID 66 (T): H 8.226 8.226 8.234 -0.008 RESID 67 (L): N 117.788 117.788 122.642 -4.854 RESID 67 (L): HA 4.849 4.849 4.798 0.051 RESID 67 (L): C 175.963 175.963 176.562 -0.599 RESID 67 (L): CA 54.683 54.683 53.627 1.056 RESID 67 (L): CB 47.334 47.334 45.791 1.543 RESID 67 (L): H 8.773 8.773 8.524 0.249 RESID 68 (T): N 120.907 120.907 118.610 2.297 RESID 68 (T): HA 4.564 4.564 4.236 0.328 RESID 68 (T): C 173.237 173.237 175.135 -1.898 RESID 68 (T): CA 62.985 62.985 62.858 0.127 RESID 68 (T): CB 69.060 69.060 69.119 -0.059 RESID 68 (T): H 9.171 9.171 8.349 0.822 RESID 69 (N): N 123.642 123.642 123.033 0.609 RESID 69 (N): HA 4.260 4.260 4.272 -0.012 RESID 69 (N): C 173.221 173.221 173.534 -0.313 RESID 69 (N): CA 53.660 53.660 53.368 0.292 RESID 69 (N): CB 38.251 38.251 37.231 1.020 RESID 69 (N): H 9.288 9.288 8.339 0.949 RESID 70 (P): HA 4.814 4.814 4.645 0.169 RESID 70 (P): C 176.468 176.468 175.742 0.726 RESID 70 (P): CA 62.766 62.766 61.764 1.002 RESID 70 (P): CB 32.409 32.409 32.939 -0.530 RESID 71 (S): N 114.367 114.367 112.640 1.727 RESID 71 (S): HA 4.623 4.623 4.648 -0.025 RESID 71 (S): C 176.365 176.365 176.026 0.339 RESID 71 (S): CA 56.490 56.490 56.293 0.197 RESID 71 (S): CB 65.746 65.746 65.376 0.370 RESID 71 (S): H 8.746 8.746 8.196 0.550 RESID 72 (A): N 123.713 123.713 125.012 -1.299 RESID 72 (A): HA 3.761 3.761 3.924 -0.163 RESID 72 (A): C 179.541 179.541 179.172 0.369 RESID 72 (A): CA 55.904 55.904 55.499 0.405 RESID 72 (A): CB 17.982 17.982 18.380 -0.398 RESID 72 (A): H 9.318 9.318 8.849 0.469 RESID 73 (D): N 116.546 116.546 118.311 -1.765 RESID 73 (D): HA 4.334 4.334 4.253 0.081 RESID 73 (D): C 179.269 179.269 178.568 0.701 RESID 73 (D): CA 57.578 57.578 58.716 -1.138 RESID 73 (D): CB 40.305 40.305 40.253 0.052 RESID 73 (D): H 8.247 8.247 8.680 -0.433 RESID 74 (E): N 122.270 122.270 117.548 4.722 RESID 74 (E): HA 4.015 4.015 4.140 -0.125 RESID 74 (E): C 180.037 180.037 179.069 0.968 RESID 74 (E): CA 59.188 59.188 59.017 0.170 RESID 74 (E): CB 30.031 30.031 29.267 0.764 RESID 74 (E): H 7.879 7.879 8.067 -0.188 RESID 75 (V): N 120.570 120.570 116.399 4.171 RESID 75 (V): HA 3.677 3.677 4.175 -0.498 RESID 75 (V): C 177.019 177.019 177.700 -0.681 RESID 75 (V): CA 67.228 67.228 65.409 1.819 RESID 75 (V): CB 31.233 31.233 31.251 -0.018 RESID 75 (V): H 7.954 7.954 7.826 0.128 RESID 76 (K): N 118.912 118.912 121.298 -2.386 RESID 76 (K): HA 3.836 3.836 3.975 -0.139 RESID 76 (K): C 178.149 178.149 178.668 -0.519 RESID 76 (K): CA 60.418 60.418 59.930 0.488 RESID 76 (K): CB 32.404 32.404 31.814 0.591 RESID 76 (K): H 8.363 8.363 8.650 -0.287 RESID 77 (A): N 119.071 119.071 120.066 -0.995 RESID 77 (A): HA 4.072 4.072 4.002 0.070 RESID 77 (A): C 180.429 180.429 178.868 1.561 RESID 77 (A): CA 54.838 54.838 55.042 -0.204 RESID 77 (A): CB 18.161 18.161 18.301 -0.140 RESID 77 (A): H 7.942 7.942 7.677 0.265 RESID 78 (K): N 120.160 120.160 117.149 3.011 RESID 78 (K): HA 3.981 3.981 3.986 -0.005 RESID 78 (K): C 177.947 177.947 178.291 -0.344 RESID 78 (K): CA 58.049 58.049 58.359 -0.310 RESID 78 (K): CB 31.330 31.330 32.230 -0.900 RESID 78 (K): H 7.489 7.489 7.281 0.208 RESID 79 (L): N 118.876 118.876 122.764 -3.888 RESID 79 (L): HA 4.040 4.040 4.014 0.026 RESID 79 (L): C 180.288 180.288 178.091 2.197 RESID 79 (L): CA 58.127 58.127 57.943 0.184 RESID 79 (L): CB 41.742 41.742 41.853 -0.111 RESID 79 (L): H 8.132 8.132 8.249 -0.117 RESID 80 (V): N 118.811 118.811 117.912 0.899 RESID 80 (V): HA 3.729 3.729 3.608 0.121 RESID 80 (V): C 178.410 178.410 177.529 0.881 RESID 80 (V): CA 65.941 65.941 66.209 -0.268 RESID 80 (V): CB 31.971 31.971 31.354 0.617 RESID 80 (V): H 7.879 7.879 8.390 -0.511 RESID 81 (K): N 121.302 121.302 118.631 2.671 RESID 81 (K): HA 4.080 4.080 4.443 -0.363 RESID 81 (K): C 179.478 179.478 179.738 -0.260 RESID 81 (K): CA 58.974 58.974 58.883 0.091 RESID 81 (K): CB 32.512 32.512 32.563 -0.051 RESID 81 (K): H 7.572 7.572 7.504 0.068 RESID 82 (I): N 117.470 117.470 119.892 -2.422 RESID 82 (I): HA 3.941 3.941 3.746 0.195 RESID 82 (I): C 177.493 177.493 177.214 0.279 RESID 82 (I): CA 63.654 63.654 64.533 -0.879 RESID 82 (I): CB 38.346 38.346 37.820 0.526 RESID 82 (I): H 8.151 8.151 7.639 0.512 RESID 83 (A): N 123.344 123.344 119.325 4.019 RESID 83 (A): HA 4.272 4.272 4.198 0.074 RESID 83 (A): C 179.129 179.129 177.884 1.245 RESID 83 (A): CA 53.934 53.934 52.492 1.442 RESID 83 (A): CB 18.724 18.724 19.337 -0.613 RESID 83 (A): H 7.857 7.857 7.661 0.196 RESID 84 (G): N 105.945 105.945 105.989 -0.044 RESID 84 (G): C 174.789 174.789 173.771 1.018 RESID 84 (G): CA 45.851 45.851 45.120 0.731 RESID 84 (G): H 8.013 8.013 7.875 0.138 RESID 85 (L): N 120.804 120.804 120.009 0.795 RESID 85 (L): HA 4.267 4.267 4.636 -0.369 RESID 85 (L): C 177.621 177.621 175.936 1.685 RESID 85 (L): CA 55.529 55.529 52.857 2.672 RESID 85 (L): CB 42.407 42.407 44.816 -2.409 RESID 85 (L): H 7.715 7.715 7.303 0.412 RESID 86 (E): N 120.463 120.463 118.153 2.310 RESID 86 (E): HA 4.150 4.150 4.043 0.107 RESID 86 (E): C 176.358 176.358 174.974 1.384 RESID 86 (E): CA 56.941 56.941 56.437 0.504 RESID 86 (E): CB 30.177 30.177 30.113 0.064 RESID 86 (E): H 8.207 8.207 8.650 -0.443 RESID 87 (H): N 119.416 119.416 123.730 -4.314 RESID 87 (H): HA 4.611 4.611 4.829 -0.218 RESID 87 (H): C 174.995 174.995 175.032 -0.037 RESID 87 (H): CA 56.093 56.093 56.081 0.012 RESID 87 (H): CB 30.318 30.318 29.352 0.966 RESID 87 (H): H 8.203 8.203 8.770 -0.567 N HA C CA CB H RESID 3 (T): -2.132 -0.047 -0.657 -0.226 0.687 -0.213 RESID 4 (A): 2.863 -0.572 0.704 0.529 -1.273 0.880 RESID 5 (A): -3.968 0.054 0.359 -1.340 -0.350 -0.389 RESID 6 (L): 5.905 -0.721 0.235 1.296 -1.150 -0.066 RESID 7 (T): 0.863 0.067 -1.338 -0.474 1.790 -0.808 RESID 8 (I): -2.739 0.481 -1.779 -1.899 0.611 0.017 RESID 9 (Y): 1.126 0.036 1.543 1.205 -0.052 0.030 RESID 10 (T): -5.908 0.616 1.941 -1.815 2.305 0.558 RESID 11 (T): -16.996 -0.182 0.903 0.345 1.360 -1.213 RESID 12 (S): -2.861 -0.189 -0.620 0.991 0.350 0.126 RESID 13 (W): -1.522 0.229 0.529 -2.122 1.472 -0.541 RESID 14 (C): 5.256 -0.264 1.608 0.499 1.440 -1.052 RESID 15 (G): 8.313 ----- 1.431 0.888 ----- 0.097 RESID 16 (Y): 8.010 -0.289 3.570 4.631 0.471 1.850 RESID 17 (C): 8.837 -0.184 -0.298 2.361 1.450 2.211 RESID 18 (L): 1.466 -0.321 1.067 1.781 0.662 -0.175 RESID 19 (R): -1.433 -0.023 0.784 1.504 0.767 0.318 RESID 20 (L): 0.454 0.201 -0.202 0.329 -0.615 -0.596 RESID 21 (K): -0.634 -0.321 -0.457 2.118 0.296 0.146 RESID 22 (T): -1.019 -0.059 0.358 0.133 0.243 -0.216 RESID 23 (A): 0.768 0.235 1.480 -0.072 0.986 0.270 RESID 24 (L): 2.538 0.074 0.089 1.061 -1.491 0.817 RESID 25 (T): 2.699 0.046 1.321 0.651 0.212 -0.019 RESID 26 (A): 1.193 -0.010 -0.074 0.476 -0.411 -0.051 RESID 27 (N): 0.696 -0.100 -1.582 0.824 1.518 -0.108 RESID 28 (R): -0.538 0.050 0.235 0.166 -0.902 0.615 RESID 29 (I): 1.466 -0.127 -0.106 0.120 0.085 -0.242 RESID 30 (A): -0.880 -0.138 0.483 -0.355 0.472 -0.253 RESID 31 (Y): -6.892 0.175 -0.461 0.199 0.506 -0.207 RESID 32 (D): -1.233 -0.048 -0.126 -0.488 -1.282 -0.505 RESID 33 (E): 4.328 0.083 0.433 -0.346 -0.635 0.353 RESID 34 (V): 6.998 -0.458 -0.237 1.353 -1.424 0.055 RESID 35 (D): 1.831 0.110 2.502 -0.763 -0.721 -0.059 RESID 36 (I): 1.432 0.078 0.142 1.187 -0.828 0.818 RESID 37 (E): 1.117 -0.001 -0.922 -0.265 -0.714 0.172 RESID 38 (H): -0.875 0.218 -0.050 -1.609 0.702 -0.555 RESID 39 (N): -0.452 -0.075 -1.142 -0.184 -0.331 -0.325 RESID 40 (R): 0.591 0.211 0.739 -1.163 -0.407 0.088 RESID 41 (A): 0.737 0.069 2.062 0.470 -0.038 0.033 RESID 42 (A): 1.149 0.350 0.046 0.249 1.671 0.124 RESID 43 (A): -0.111 -0.222 0.239 1.142 -0.301 -0.109 RESID 44 (E): -2.227 -0.108 1.111 0.131 -0.387 0.001 RESID 45 (F): 2.234 -0.007 0.618 0.135 -1.116 0.241 RESID 46 (V): 2.249 -0.531 0.991 1.782 -0.210 -0.041 RESID 47 (G): -0.755 ----- 0.026 -0.140 ----- 0.383 RESID 48 (S): 1.418 -0.073 0.635 0.882 -0.719 0.318 RESID 49 (V): 0.903 0.230 1.443 1.035 0.596 -0.105 RESID 50 (N): 0.459 0.306 0.762 0.402 0.043 0.100 RESID 51 (G): 3.202 ----- 0.427 2.625 ----- -0.223 RESID 52 (G): -9.628 ----- 0.266 -0.645 ----- 0.858 RESID 53 (N): -0.102 -0.306 1.045 1.111 -1.053 -0.859 RESID 54 (R): 4.218 -0.446 -1.010 -1.663 -1.228 0.095 RESID 55 (T): -1.319 -0.905 -1.068 0.950 -1.421 -3.050 RESID 56 (V): -2.844 -0.122 -1.672 -0.759 1.865 -0.723 RESID 57 (P): ----- 0.322 1.132 -1.039 2.037 ----- RESID 58 (T): 3.572 0.062 -0.410 1.922 -1.105 -0.357 RESID 59 (V): 3.739 0.015 -0.393 0.851 -1.043 1.058 RESID 60 (K): -1.499 0.201 -0.738 -0.299 2.757 0.554 RESID 61 (F): 5.795 -0.239 0.239 0.362 0.740 0.140 RESID 62 (A): 0.115 0.022 -0.463 0.480 0.655 0.966 RESID 63 (D): -4.112 0.045 -0.539 -1.100 -0.955 -0.607 RESID 64 (G): 2.831 ----- -1.272 0.127 ----- 0.280 RESID 65 (S): -0.212 -0.210 -0.288 -0.441 0.631 0.269 RESID 66 (T): -8.197 0.584 1.528 -1.105 1.268 -0.008 RESID 67 (L): -4.854 0.051 -0.599 1.056 1.543 0.249 RESID 68 (T): 2.297 0.328 -1.898 0.127 -0.059 0.822 RESID 69 (N): 0.609 -0.012 -0.313 0.292 1.020 0.949 RESID 70 (P): ----- 0.169 0.726 1.002 -0.530 ----- RESID 71 (S): 1.727 -0.025 0.339 0.197 0.370 0.550 RESID 72 (A): -1.299 -0.163 0.369 0.405 -0.398 0.469 RESID 73 (D): -1.765 0.081 0.701 -1.138 0.052 -0.433 RESID 74 (E): 4.722 -0.125 0.968 0.170 0.764 -0.188 RESID 75 (V): 4.171 -0.498 -0.681 1.819 -0.018 0.128 RESID 76 (K): -2.386 -0.139 -0.519 0.488 0.591 -0.287 RESID 77 (A): -0.995 0.070 1.561 -0.204 -0.140 0.265 RESID 78 (K): 3.011 -0.005 -0.344 -0.310 -0.900 0.208 RESID 79 (L): -3.888 0.026 2.197 0.184 -0.111 -0.117 RESID 80 (V): 0.899 0.121 0.881 -0.268 0.617 -0.511 RESID 81 (K): 2.671 -0.363 -0.260 0.091 -0.051 0.068 RESID 82 (I): -2.422 0.195 0.279 -0.879 0.526 0.512 RESID 83 (A): 4.019 0.074 1.245 1.442 -0.613 0.196 RESID 84 (G): -0.044 ----- 1.018 0.731 ----- 0.138 RESID 85 (L): 0.795 -0.369 1.685 2.672 -2.409 0.412 RESID 86 (E): 2.310 0.107 1.384 0.504 0.064 -0.443 RESID 87 (H): -4.314 -0.218 -0.037 0.012 0.966 -0.567 DATA CS_STAT_INFO N RMS: 3.902 ppm Count: 83 Average Difference: -0.308 +/- 3.914 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 92 Average Difference: 0.006 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 1.052 ppm Count: 86 Average Difference: -0.299 +/- 1.015 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 86 Average Difference: -0.309 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 1.048 ppm Count: 80 Average Difference: -0.155 +/- 1.043 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 83 Average Difference: -0.043 +/- 0.653 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.201 4.201 4.308 -0.107 RESID 2 (V): C 175.807 175.807 176.043 -0.236 RESID 2 (V): CA 62.405 62.405 62.727 -0.322 RESID 2 (V): CB 32.771 32.771 32.142 0.629 RESID 3 (T): N 119.400 119.400 119.855 -0.455 RESID 3 (T): HA 4.264 4.264 4.219 0.045 RESID 3 (T): C 173.768 173.768 174.689 -0.921 RESID 3 (T): CA 61.695 61.695 63.756 -2.061 RESID 3 (T): CB 69.866 69.866 69.126 0.740 RESID 3 (T): H 8.275 8.275 8.522 -0.247 RESID 4 (A): N 126.744 126.744 124.067 2.677 RESID 4 (A): HA 4.186 4.186 4.549 -0.363 RESID 4 (A): C 177.004 177.004 175.704 1.300 RESID 4 (A): CA 52.136 52.136 50.837 1.300 RESID 4 (A): CB 19.538 19.538 19.824 -0.286 RESID 4 (A): H 8.389 8.389 7.555 0.834 RESID 5 (A): N 123.625 123.625 126.773 -3.148 RESID 5 (A): HA 4.265 4.265 4.256 0.009 RESID 5 (A): C 176.349 176.349 176.038 0.311 RESID 5 (A): CA 52.924 52.924 53.425 -0.501 RESID 5 (A): CB 19.433 19.433 19.887 -0.454 RESID 5 (A): H 8.401 8.401 8.601 -0.200 RESID 6 (L): N 116.180 116.180 110.471 5.709 RESID 6 (L): HA 4.619 4.619 5.418 -0.799 RESID 6 (L): C 175.053 175.053 174.747 0.306 RESID 6 (L): CA 54.302 54.302 53.054 1.248 RESID 6 (L): CB 44.422 44.422 45.637 -1.215 RESID 6 (L): H 7.503 7.503 7.389 0.114 RESID 7 (T): N 119.912 119.912 118.195 1.717 RESID 7 (T): HA 4.919 4.919 4.915 0.004 RESID 7 (T): C 172.579 172.579 174.111 -1.532 RESID 7 (T): CA 61.651 61.651 61.885 -0.234 RESID 7 (T): CB 70.791 70.791 69.631 1.160 RESID 7 (T): H 8.274 8.274 8.867 -0.593 RESID 8 (I): N 124.516 124.516 127.492 -2.976 RESID 8 (I): HA 4.657 4.657 4.148 0.509 RESID 8 (I): C 172.580 172.580 174.437 -1.857 RESID 8 (I): CA 59.183 59.183 60.934 -1.750 RESID 8 (I): CB 39.991 39.991 38.229 1.762 RESID 8 (I): H 9.057 9.057 9.103 -0.046 RESID 9 (Y): N 128.834 128.834 128.706 0.128 RESID 9 (Y): HA 5.431 5.431 5.224 0.207 RESID 9 (Y): C 176.588 176.588 175.257 1.331 RESID 9 (Y): CA 57.313 57.313 56.666 0.647 RESID 9 (Y): CB 39.309 39.309 39.382 -0.073 RESID 9 (Y): H 9.251 9.251 8.977 0.274 RESID 10 (T): N 112.113 112.113 118.485 -6.372 RESID 10 (T): HA 5.199 5.199 4.571 0.628 RESID 10 (T): C 175.024 175.024 172.739 2.285 RESID 10 (T): CA 59.817 59.817 60.975 -1.158 RESID 10 (T): CB 72.322 72.322 70.020 2.302 RESID 10 (T): H 8.775 8.775 8.304 0.471 RESID 11 (T): N 104.134 104.134 119.298 -15.164 RESID 11 (T): HA 4.571 4.571 4.911 -0.340 RESID 11 (T): C 176.138 176.138 175.847 0.291 RESID 11 (T): CA 60.910 60.910 60.674 0.236 RESID 11 (T): CB 72.028 72.028 69.042 2.986 RESID 11 (T): H 7.089 7.089 8.070 -0.981 RESID 12 (S): N 115.485 115.485 118.114 -2.629 RESID 12 (S): HA 4.072 4.072 4.285 -0.213 RESID 12 (S): C 175.207 175.207 175.449 -0.242 RESID 12 (S): CA 61.033 61.033 61.298 -0.265 RESID 12 (S): CB 63.240 63.240 63.051 0.189 RESID 12 (S): H 9.215 9.215 8.650 0.565 RESID 13 (W): N 116.393 116.393 116.368 0.025 RESID 13 (W): HA 4.761 4.761 4.605 0.156 RESID 13 (W): C 175.922 175.922 175.344 0.578 RESID 13 (W): CA 54.108 54.108 55.893 -1.785 RESID 13 (W): CB 29.773 29.773 27.878 1.895 RESID 13 (W): H 6.934 6.934 7.431 -0.497 RESID 14 (C): N 125.897 125.897 120.809 5.088 RESID 14 (C): HA 4.230 4.230 4.512 -0.282 RESID 14 (C): C 178.318 178.318 176.608 1.710 RESID 14 (C): CA 60.580 60.580 60.376 0.204 RESID 14 (C): CB 30.472 30.472 29.873 0.599 RESID 14 (C): H 6.254 6.254 7.329 -1.075 RESID 15 (G): N 119.671 119.671 111.102 8.569 RESID 15 (G): C 176.991 176.991 175.463 1.528 RESID 15 (G): CA 47.401 47.401 46.392 1.009 RESID 15 (G): H 9.023 9.023 9.015 0.008 RESID 16 (Y): N 127.153 127.153 118.989 8.164 RESID 16 (Y): HA 4.251 4.251 4.540 -0.289 RESID 16 (Y): C 180.600 180.600 177.150 3.450 RESID 16 (Y): CA 61.912 61.912 57.838 4.074 RESID 16 (Y): CB 37.749 37.749 37.707 0.042 RESID 16 (Y): H 9.567 9.567 8.002 1.565 RESID 17 (C): N 127.724 127.724 118.742 8.982 RESID 17 (C): HA 3.796 3.796 4.108 -0.312 RESID 17 (C): C 176.170 176.170 176.554 -0.384 RESID 17 (C): CA 64.998 64.998 62.377 2.621 RESID 17 (C): CB 28.616 28.616 27.514 1.102 RESID 17 (C): H 9.819 9.819 7.901 1.918 RESID 18 (L): N 120.018 120.018 117.449 2.569 RESID 18 (L): HA 3.956 3.956 4.435 -0.479 RESID 18 (L): C 179.462 179.462 178.441 1.021 RESID 18 (L): CA 58.651 58.651 55.774 2.877 RESID 18 (L): CB 41.547 41.547 40.114 1.433 RESID 18 (L): H 7.780 7.780 7.837 -0.057 RESID 19 (R): N 119.445 119.445 120.880 -1.435 RESID 19 (R): HA 3.996 3.996 4.075 -0.079 RESID 19 (R): C 179.106 179.106 178.781 0.325 RESID 19 (R): CA 60.002 60.002 58.458 1.544 RESID 19 (R): CB 30.420 30.420 29.757 0.663 RESID 19 (R): H 8.115 8.115 7.702 0.413 RESID 20 (L): N 120.995 120.995 119.046 1.949 RESID 20 (L): HA 4.304 4.304 4.205 0.099 RESID 20 (L): C 178.174 178.174 177.685 0.489 RESID 20 (L): CA 57.978 57.978 56.991 0.987 RESID 20 (L): CB 40.945 40.945 41.929 -0.984 RESID 20 (L): H 7.999 7.999 8.475 -0.476 RESID 21 (K): N 118.260 118.260 118.789 -0.529 RESID 21 (K): HA 3.338 3.338 3.922 -0.584 RESID 21 (K): C 179.192 179.192 179.202 -0.010 RESID 21 (K): CA 61.415 61.415 59.108 2.307 RESID 21 (K): CB 31.791 31.791 31.280 0.511 RESID 21 (K): H 8.106 8.106 7.813 0.293 RESID 22 (T): N 115.320 115.320 115.964 -0.644 RESID 22 (T): HA 3.906 3.906 3.997 -0.091 RESID 22 (T): C 176.569 176.569 176.183 0.386 RESID 22 (T): CA 66.851 66.851 66.834 0.017 RESID 22 (T): CB 68.873 68.873 68.201 0.673 RESID 22 (T): H 8.157 8.157 7.789 0.368 RESID 23 (A): N 125.271 125.271 123.322 1.949 RESID 23 (A): HA 4.304 4.304 4.228 0.076 RESID 23 (A): C 181.072 181.072 179.653 1.419 RESID 23 (A): CA 55.083 55.083 54.668 0.415 RESID 23 (A): CB 19.095 19.095 18.135 0.960 RESID 23 (A): H 7.956 7.956 7.540 0.416 RESID 24 (L): N 120.236 120.236 118.298 1.938 RESID 24 (L): HA 4.028 4.028 3.950 0.078 RESID 24 (L): C 179.677 179.677 179.377 0.300 RESID 24 (L): CA 58.881 58.881 57.992 0.889 RESID 24 (L): CB 40.004 40.004 41.811 -1.807 RESID 24 (L): H 8.943 8.943 7.952 0.991 RESID 25 (T): N 118.461 118.461 115.583 2.878 RESID 25 (T): HA 4.211 4.211 4.084 0.127 RESID 25 (T): C 178.558 178.558 177.081 1.477 RESID 25 (T): CA 67.151 67.151 66.741 0.410 RESID 25 (T): CB 68.653 68.653 68.670 -0.017 RESID 25 (T): H 8.573 8.573 8.574 -0.001 RESID 26 (A): N 126.132 126.132 122.545 3.587 RESID 26 (A): HA 4.189 4.189 4.179 0.010 RESID 26 (A): C 178.576 178.576 178.255 0.321 RESID 26 (A): CA 55.161 55.161 54.458 0.703 RESID 26 (A): CB 17.902 17.902 18.298 -0.396 RESID 26 (A): H 8.356 8.356 7.911 0.445 RESID 27 (N): N 114.678 114.678 115.219 -0.541 RESID 27 (N): HA 4.685 4.685 4.789 -0.104 RESID 27 (N): C 172.743 172.743 174.681 -1.938 RESID 27 (N): CA 53.767 53.767 52.773 0.994 RESID 27 (N): CB 40.638 40.638 39.537 1.101 RESID 27 (N): H 7.473 7.473 7.547 -0.074 RESID 28 (R): N 115.726 115.726 116.705 -0.979 RESID 28 (R): HA 3.950 3.950 3.966 -0.016 RESID 28 (R): C 175.079 175.079 175.079 0.000 RESID 28 (R): CA 57.092 57.092 56.695 0.397 RESID 28 (R): CB 26.396 26.396 26.902 -0.506 RESID 28 (R): H 8.164 8.164 7.995 0.169 RESID 29 (I): N 121.060 121.060 119.250 1.810 RESID 29 (I): HA 4.104 4.104 4.066 0.038 RESID 29 (I): C 175.053 175.053 175.664 -0.611 RESID 29 (I): CA 60.615 60.615 61.470 -0.855 RESID 29 (I): CB 38.596 38.596 38.185 0.411 RESID 29 (I): H 8.026 8.026 8.187 -0.161 RESID 30 (A): N 131.170 131.170 131.611 -0.441 RESID 30 (A): HA 4.180 4.180 4.216 -0.036 RESID 30 (A): C 176.389 176.389 175.634 0.755 RESID 30 (A): CA 51.873 51.873 52.133 -0.260 RESID 30 (A): CB 19.603 19.603 19.823 -0.220 RESID 30 (A): H 8.330 8.330 8.464 -0.134 RESID 31 (Y): N 114.343 114.343 118.650 -4.307 RESID 31 (Y): HA 5.083 5.083 4.995 0.088 RESID 31 (Y): C 173.462 173.462 173.351 0.111 RESID 31 (Y): CA 55.514 55.514 55.457 0.057 RESID 31 (Y): CB 41.073 41.073 40.328 0.745 RESID 31 (Y): H 7.532 7.532 7.493 0.039 RESID 32 (D): N 121.053 121.053 120.891 0.162 RESID 32 (D): HA 4.929 4.929 4.929 0.000 RESID 32 (D): C 174.554 174.554 174.874 -0.320 RESID 32 (D): CA 52.945 52.945 52.321 0.624 RESID 32 (D): CB 42.657 42.657 44.233 -1.576 RESID 32 (D): H 8.475 8.475 9.006 -0.531 RESID 33 (E): N 125.205 125.205 122.797 2.408 RESID 33 (E): HA 5.169 5.169 4.901 0.268 RESID 33 (E): C 175.104 175.104 175.111 -0.007 RESID 33 (E): CA 54.565 54.565 54.959 -0.394 RESID 33 (E): CB 32.354 32.354 32.456 -0.103 RESID 33 (E): H 8.856 8.856 8.613 0.243 RESID 34 (V): N 128.952 128.952 123.388 5.564 RESID 34 (V): HA 4.039 4.039 4.396 -0.357 RESID 34 (V): C 173.527 173.527 173.553 -0.026 RESID 34 (V): CA 61.477 61.477 60.422 1.055 RESID 34 (V): CB 34.258 34.258 34.697 -0.439 RESID 34 (V): H 8.765 8.765 8.096 0.669 RESID 35 (D): N 127.285 127.285 127.629 -0.344 RESID 35 (D): HA 4.971 4.971 5.166 -0.195 RESID 35 (D): C 179.431 179.431 177.486 1.945 RESID 35 (D): CA 52.699 52.699 53.270 -0.571 RESID 35 (D): CB 41.969 41.969 42.134 -0.165 RESID 35 (D): H 8.406 8.406 8.397 0.009 RESID 36 (I): N 120.558 120.558 119.329 1.229 RESID 36 (I): HA 4.344 4.344 4.510 -0.166 RESID 36 (I): C 177.085 177.085 177.022 0.063 RESID 36 (I): CA 63.818 63.818 62.288 1.530 RESID 36 (I): CB 37.927 37.927 38.268 -0.341 RESID 36 (I): H 9.093 9.093 8.005 1.088 RESID 37 (E): N 121.671 121.671 121.375 0.296 RESID 37 (E): HA 4.150 4.150 4.072 0.078 RESID 37 (E): C 177.162 177.162 177.885 -0.723 RESID 37 (E): CA 58.350 58.350 59.474 -1.123 RESID 37 (E): CB 29.170 29.170 29.614 -0.444 RESID 37 (E): H 8.803 8.803 8.834 -0.031 RESID 38 (H): N 114.690 114.690 113.376 1.314 RESID 38 (H): HA 4.873 4.873 4.674 0.199 RESID 38 (H): C 174.121 174.121 175.778 -1.657 RESID 38 (H): CA 55.160 55.160 56.999 -1.839 RESID 38 (H): CB 30.938 30.938 30.722 0.216 RESID 38 (H): H 7.718 7.718 8.275 -0.557 RESID 39 (N): N 118.085 118.085 119.085 -1.000 RESID 39 (N): HA 4.904 4.904 4.949 -0.045 RESID 39 (N): C 173.612 173.612 174.445 -0.833 RESID 39 (N): CA 52.688 52.688 52.439 0.249 RESID 39 (N): CB 39.540 39.540 37.869 1.671 RESID 39 (N): H 7.100 7.100 7.835 -0.735 RESID 40 (R): N 126.810 126.810 126.257 0.553 RESID 40 (R): HA 4.150 4.150 4.139 0.011 RESID 40 (R): C 178.335 178.335 177.340 0.995 RESID 40 (R): CA 59.428 59.428 59.620 -0.192 RESID 40 (R): CB 29.936 29.936 30.425 -0.489 RESID 40 (R): H 8.781 8.781 7.928 0.853 RESID 41 (A): N 122.220 122.220 121.453 0.767 RESID 41 (A): HA 4.215 4.215 4.155 0.060 RESID 41 (A): C 181.210 181.210 178.882 2.328 RESID 41 (A): CA 55.061 55.061 54.675 0.386 RESID 41 (A): CB 17.757 17.757 17.783 -0.026 RESID 41 (A): H 8.463 8.463 8.544 -0.081 RESID 42 (A): N 122.574 122.574 121.445 1.129 RESID 42 (A): HA 4.237 4.237 4.018 0.219 RESID 42 (A): C 178.954 178.954 179.271 -0.317 RESID 42 (A): CA 54.451 54.451 54.065 0.386 RESID 42 (A): CB 19.739 19.739 18.112 1.627 RESID 42 (A): H 7.991 7.991 7.893 0.098 RESID 43 (A): N 121.066 121.066 121.248 -0.182 RESID 43 (A): HA 3.808 3.808 3.920 -0.112 RESID 43 (A): C 180.048 180.048 179.427 0.621 RESID 43 (A): CA 56.153 56.153 55.084 1.069 RESID 43 (A): CB 17.981 17.981 18.259 -0.278 RESID 43 (A): H 8.138 8.138 8.234 -0.096 RESID 44 (E): N 117.302 117.302 119.879 -2.577 RESID 44 (E): HA 3.957 3.957 4.049 -0.092 RESID 44 (E): C 179.671 179.671 178.476 1.195 RESID 44 (E): CA 58.957 58.957 58.967 -0.010 RESID 44 (E): CB 29.128 29.128 29.465 -0.337 RESID 44 (E): H 8.232 8.232 8.189 0.043 RESID 45 (F): N 122.365 122.365 120.734 1.631 RESID 45 (F): HA 4.232 4.232 4.128 0.104 RESID 45 (F): C 178.049 178.049 178.100 -0.051 RESID 45 (F): CA 61.160 61.160 61.370 -0.210 RESID 45 (F): CB 38.182 38.182 39.099 -0.917 RESID 45 (F): H 8.084 8.084 7.977 0.107 RESID 46 (V): N 120.108 120.108 117.553 2.555 RESID 46 (V): HA 2.938 2.938 3.492 -0.554 RESID 46 (V): C 178.854 178.854 177.737 1.117 RESID 46 (V): CA 67.122 67.122 65.293 1.829 RESID 46 (V): CB 31.127 31.127 31.680 -0.552 RESID 46 (V): H 8.324 8.324 8.472 -0.148 RESID 47 (G): N 106.139 106.139 106.715 -0.576 RESID 47 (G): C 176.669 176.669 176.136 0.533 RESID 47 (G): CA 46.679 46.679 46.843 -0.164 RESID 47 (G): H 8.135 8.135 8.033 0.102 RESID 48 (S): N 118.815 118.815 116.102 2.713 RESID 48 (S): HA 4.197 4.197 4.300 -0.103 RESID 48 (S): C 176.535 176.535 175.697 0.838 RESID 48 (S): CA 61.406 61.406 59.673 1.732 RESID 48 (S): CB 62.702 62.702 63.544 -0.842 RESID 48 (S): H 8.007 8.007 7.768 0.239 RESID 49 (V): N 115.282 115.282 114.488 0.794 RESID 49 (V): HA 4.318 4.318 4.286 0.032 RESID 49 (V): C 175.840 175.840 174.549 1.291 RESID 49 (V): CA 62.180 62.180 60.547 1.633 RESID 49 (V): CB 31.266 31.266 31.488 -0.222 RESID 49 (V): H 7.032 7.032 7.060 -0.028 RESID 50 (N): N 119.756 119.756 119.645 0.111 RESID 50 (N): HA 5.109 5.109 4.863 0.246 RESID 50 (N): C 176.413 176.413 175.846 0.567 RESID 50 (N): CA 53.474 53.474 52.996 0.478 RESID 50 (N): CB 40.662 40.662 40.646 0.016 RESID 50 (N): H 7.365 7.365 7.262 0.103 RESID 51 (G): N 110.461 110.461 107.587 2.874 RESID 51 (G): C 174.958 174.958 174.953 0.005 RESID 51 (G): CA 47.509 47.509 44.962 2.547 RESID 51 (G): H 8.534 8.534 8.848 -0.314 RESID 52 (G): N 106.648 106.648 114.490 -7.842 RESID 52 (G): C 174.101 174.101 174.119 -0.018 RESID 52 (G): CA 44.416 44.416 45.474 -1.058 RESID 52 (G): H 8.819 8.819 8.072 0.747 RESID 53 (N): N 119.237 119.237 120.966 -1.729 RESID 53 (N): HA 4.730 4.730 4.945 -0.215 RESID 53 (N): C 174.758 174.758 174.134 0.624 RESID 53 (N): CA 52.637 52.637 51.552 1.085 RESID 53 (N): CB 40.147 40.147 40.915 -0.768 RESID 53 (N): H 7.337 7.337 8.039 -0.702 RESID 54 (R): N 124.880 124.880 122.273 2.607 RESID 54 (R): HA 4.113 4.113 4.601 -0.488 RESID 54 (R): C 174.761 174.761 175.570 -0.809 RESID 54 (R): CA 55.176 55.176 56.613 -1.437 RESID 54 (R): CB 27.519 27.519 29.157 -1.638 RESID 54 (R): H 8.773 8.773 8.592 0.181 RESID 55 (T): N 117.868 117.868 119.238 -1.370 RESID 55 (T): HA 4.000 4.000 4.477 -0.477 RESID 55 (T): C 172.262 172.262 173.544 -1.282 RESID 55 (T): CA 63.305 63.305 62.537 0.768 RESID 55 (T): CB 69.241 69.241 70.422 -1.181 RESID 55 (T): H 6.979 6.979 9.902 -2.923 RESID 56 (V): N 117.571 117.571 121.179 -3.608 RESID 56 (V): HA 4.650 4.650 4.888 -0.238 RESID 56 (V): C 172.088 172.088 173.666 -1.578 RESID 56 (V): CA 57.163 57.163 58.126 -0.963 RESID 56 (V): CB 33.933 33.933 31.968 1.965 RESID 56 (V): H 8.042 8.042 8.570 -0.528 RESID 57 (P): HA 5.318 5.318 5.194 0.124 RESID 57 (P): C 177.528 177.528 176.440 1.088 RESID 57 (P): CA 61.782 61.782 62.550 -0.768 RESID 57 (P): CB 34.335 34.335 32.020 2.315 RESID 58 (T): N 121.164 121.164 119.310 1.854 RESID 58 (T): HA 5.042 5.042 4.766 0.276 RESID 58 (T): C 172.430 172.430 173.906 -1.476 RESID 58 (T): CA 63.593 63.593 61.781 1.812 RESID 58 (T): CB 71.690 71.690 71.717 -0.027 RESID 58 (T): H 8.288 8.288 8.526 -0.238 RESID 59 (V): N 127.110 127.110 119.872 7.238 RESID 59 (V): HA 4.928 4.928 5.237 -0.309 RESID 59 (V): C 173.138 173.138 174.321 -1.183 RESID 59 (V): CA 60.487 60.487 59.333 1.154 RESID 59 (V): CB 33.914 33.914 33.043 0.871 RESID 59 (V): H 9.379 9.379 8.266 1.113 RESID 60 (K): N 126.644 126.644 126.713 -0.069 RESID 60 (K): HA 5.361 5.361 5.126 0.235 RESID 60 (K): C 175.442 175.442 175.954 -0.512 RESID 60 (K): CA 54.646 54.646 54.806 -0.160 RESID 60 (K): CB 37.493 37.493 35.048 2.445 RESID 60 (K): H 9.285 9.285 8.534 0.751 RESID 61 (F): N 126.808 126.808 124.221 2.587 RESID 61 (F): HA 4.732 4.732 5.006 -0.274 RESID 61 (F): C 178.125 178.125 177.789 0.336 RESID 61 (F): CA 58.056 58.056 58.057 -0.001 RESID 61 (F): CB 41.219 41.219 39.998 1.221 RESID 61 (F): H 9.044 9.044 9.231 -0.187 RESID 62 (A): N 123.447 123.447 123.992 -0.545 RESID 62 (A): HA 4.147 4.147 4.054 0.093 RESID 62 (A): C 177.730 177.730 177.948 -0.218 RESID 62 (A): CA 54.923 54.923 54.927 -0.004 RESID 62 (A): CB 19.249 19.249 18.249 1.000 RESID 62 (A): H 9.788 9.788 8.647 1.141 RESID 63 (D): N 113.469 113.469 115.817 -2.348 RESID 63 (D): HA 4.580 4.580 4.540 0.040 RESID 63 (D): C 177.033 177.033 177.574 -0.541 RESID 63 (D): CA 53.116 53.116 54.161 -1.045 RESID 63 (D): CB 40.037 40.037 40.788 -0.751 RESID 63 (D): H 7.663 7.663 8.221 -0.558 RESID 64 (G): N 109.384 109.384 109.152 0.232 RESID 64 (G): C 173.663 173.663 174.598 -0.935 RESID 64 (G): CA 45.324 45.324 44.990 0.334 RESID 64 (G): H 8.362 8.362 8.115 0.247 RESID 65 (S): N 117.882 117.882 117.255 0.627 RESID 65 (S): HA 4.562 4.562 4.833 -0.271 RESID 65 (S): C 173.569 173.569 173.639 -0.070 RESID 65 (S): CA 58.949 58.949 58.832 0.117 RESID 65 (S): CB 64.638 64.638 64.112 0.526 RESID 65 (S): H 8.283 8.283 8.255 0.028 RESID 66 (T): N 106.791 106.791 113.960 -7.169 RESID 66 (T): HA 6.288 6.288 5.731 0.557 RESID 66 (T): C 175.785 175.785 174.031 1.754 RESID 66 (T): CA 59.427 59.427 60.398 -0.972 RESID 66 (T): CB 72.988 72.988 72.002 0.986 RESID 66 (T): H 8.226 8.226 8.234 -0.008 RESID 67 (L): N 117.788 117.788 123.361 -5.573 RESID 67 (L): HA 4.849 4.849 4.809 0.040 RESID 67 (L): C 175.963 175.963 176.167 -0.204 RESID 67 (L): CA 54.683 54.683 54.070 0.613 RESID 67 (L): CB 47.334 47.334 45.610 1.724 RESID 67 (L): H 8.773 8.773 8.542 0.231 RESID 68 (T): N 120.907 120.907 118.779 2.128 RESID 68 (T): HA 4.564 4.564 4.166 0.398 RESID 68 (T): C 173.237 173.237 174.799 -1.562 RESID 68 (T): CA 62.985 62.985 63.230 -0.244 RESID 68 (T): CB 69.060 69.060 69.136 -0.076 RESID 68 (T): H 9.171 9.171 8.497 0.674 RESID 69 (N): N 123.642 123.642 122.805 0.837 RESID 69 (N): HA 4.260 4.260 4.316 -0.056 RESID 69 (N): C 173.221 173.221 173.522 -0.301 RESID 69 (N): CA 53.660 53.660 52.745 0.915 RESID 69 (N): CB 38.251 38.251 37.392 0.859 RESID 69 (N): H 9.288 9.288 8.194 1.094 RESID 70 (P): HA 4.814 4.814 4.658 0.156 RESID 70 (P): C 176.468 176.468 175.851 0.617 RESID 70 (P): CA 62.766 62.766 61.974 0.792 RESID 70 (P): CB 32.409 32.409 33.319 -0.910 RESID 71 (S): N 114.367 114.367 116.694 -2.327 RESID 71 (S): HA 4.623 4.623 4.410 0.213 RESID 71 (S): C 176.365 176.365 176.363 0.002 RESID 71 (S): CA 56.490 56.490 56.906 -0.416 RESID 71 (S): CB 65.746 65.746 64.582 1.165 RESID 71 (S): H 8.746 8.746 8.917 -0.171 RESID 72 (A): N 123.713 123.713 124.492 -0.779 RESID 72 (A): HA 3.761 3.761 4.046 -0.285 RESID 72 (A): C 179.541 179.541 179.438 0.103 RESID 72 (A): CA 55.904 55.904 55.663 0.241 RESID 72 (A): CB 17.982 17.982 18.581 -0.599 RESID 72 (A): H 9.318 9.318 8.743 0.575 RESID 73 (D): N 116.546 116.546 117.305 -0.759 RESID 73 (D): HA 4.334 4.334 4.313 0.021 RESID 73 (D): C 179.269 179.269 178.171 1.098 RESID 73 (D): CA 57.578 57.578 57.527 0.051 RESID 73 (D): CB 40.305 40.305 40.718 -0.413 RESID 73 (D): H 8.247 8.247 8.801 -0.554 RESID 74 (E): N 122.270 122.270 119.221 3.049 RESID 74 (E): HA 4.015 4.015 4.084 -0.069 RESID 74 (E): C 180.037 180.037 179.247 0.790 RESID 74 (E): CA 59.188 59.188 59.109 0.079 RESID 74 (E): CB 30.031 30.031 29.761 0.270 RESID 74 (E): H 7.879 7.879 7.585 0.294 RESID 75 (V): N 120.570 120.570 117.270 3.300 RESID 75 (V): HA 3.677 3.677 3.943 -0.266 RESID 75 (V): C 177.019 177.019 177.772 -0.753 RESID 75 (V): CA 67.228 67.228 66.322 0.906 RESID 75 (V): CB 31.233 31.233 31.490 -0.257 RESID 75 (V): H 7.954 7.954 8.285 -0.331 RESID 76 (K): N 118.912 118.912 120.869 -1.957 RESID 76 (K): HA 3.836 3.836 3.964 -0.128 RESID 76 (K): C 178.149 178.149 178.900 -0.751 RESID 76 (K): CA 60.418 60.418 59.886 0.532 RESID 76 (K): CB 32.404 32.404 32.036 0.368 RESID 76 (K): H 8.363 8.363 8.569 -0.206 RESID 77 (A): N 119.071 119.071 119.580 -0.509 RESID 77 (A): HA 4.072 4.072 4.033 0.039 RESID 77 (A): C 180.429 180.429 179.012 1.417 RESID 77 (A): CA 54.838 54.838 55.301 -0.463 RESID 77 (A): CB 18.161 18.161 18.313 -0.152 RESID 77 (A): H 7.942 7.942 8.018 -0.076 RESID 78 (K): N 120.160 120.160 117.606 2.554 RESID 78 (K): HA 3.981 3.981 4.054 -0.073 RESID 78 (K): C 177.947 177.947 178.467 -0.520 RESID 78 (K): CA 58.049 58.049 58.600 -0.551 RESID 78 (K): CB 31.330 31.330 32.441 -1.111 RESID 78 (K): H 7.489 7.489 7.326 0.163 RESID 79 (L): N 118.876 118.876 122.298 -3.422 RESID 79 (L): HA 4.040 4.040 4.147 -0.107 RESID 79 (L): C 180.288 180.288 178.136 2.152 RESID 79 (L): CA 58.127 58.127 57.824 0.303 RESID 79 (L): CB 41.742 41.742 41.975 -0.233 RESID 79 (L): H 8.132 8.132 8.432 -0.300 RESID 80 (V): N 118.811 118.811 118.313 0.498 RESID 80 (V): HA 3.729 3.729 3.545 0.184 RESID 80 (V): C 178.410 178.410 176.817 1.593 RESID 80 (V): CA 65.941 65.941 66.635 -0.694 RESID 80 (V): CB 31.971 31.971 31.454 0.517 RESID 80 (V): H 7.879 7.879 8.599 -0.720 RESID 81 (K): N 121.302 121.302 118.757 2.545 RESID 81 (K): HA 4.080 4.080 4.159 -0.079 RESID 81 (K): C 179.478 179.478 179.272 0.206 RESID 81 (K): CA 58.974 58.974 59.036 -0.062 RESID 81 (K): CB 32.512 32.512 32.555 -0.043 RESID 81 (K): H 7.572 7.572 7.418 0.154 RESID 82 (I): N 117.470 117.470 120.243 -2.773 RESID 82 (I): HA 3.941 3.941 3.802 0.139 RESID 82 (I): C 177.493 177.493 177.849 -0.356 RESID 82 (I): CA 63.654 63.654 64.112 -0.458 RESID 82 (I): CB 38.346 38.346 38.048 0.298 RESID 82 (I): H 8.151 8.151 7.578 0.573 RESID 83 (A): N 123.344 123.344 119.707 3.637 RESID 83 (A): HA 4.272 4.272 4.242 0.030 RESID 83 (A): C 179.129 179.129 178.454 0.675 RESID 83 (A): CA 53.934 53.934 52.760 1.174 RESID 83 (A): CB 18.724 18.724 19.130 -0.406 RESID 83 (A): H 7.857 7.857 8.168 -0.311 RESID 84 (G): N 105.945 105.945 106.843 -0.898 RESID 84 (G): C 174.789 174.789 175.456 -0.667 RESID 84 (G): CA 45.851 45.851 45.909 -0.058 RESID 84 (G): H 8.013 8.013 7.450 0.563 RESID 85 (L): N 120.804 120.804 118.444 2.360 RESID 85 (L): HA 4.267 4.267 4.299 -0.032 RESID 85 (L): C 177.621 177.621 177.046 0.575 RESID 85 (L): CA 55.529 55.529 55.516 0.013 RESID 85 (L): CB 42.407 42.407 41.915 0.492 RESID 85 (L): H 7.715 7.715 7.762 -0.047 RESID 86 (E): N 120.463 120.463 118.080 2.383 RESID 86 (E): HA 4.150 4.150 4.397 -0.247 RESID 86 (E): C 176.358 176.358 175.906 0.452 RESID 86 (E): CA 56.941 56.941 54.627 2.314 RESID 86 (E): CB 30.177 30.177 31.102 -0.925 RESID 86 (E): H 8.207 8.207 7.688 0.519 RESID 87 (H): N 119.416 119.416 117.251 2.165 RESID 87 (H): HA 4.611 4.611 4.449 0.162 RESID 87 (H): C 174.995 174.995 175.973 -0.978 RESID 87 (H): CA 56.093 56.093 58.323 -2.230 RESID 87 (H): CB 30.318 30.318 30.525 -0.207 RESID 87 (H): H 8.203 8.203 8.297 -0.094 N HA C CA CB H RESID 3 (T): -0.455 0.045 -0.921 -2.061 0.740 -0.247 RESID 4 (A): 2.677 -0.363 1.300 1.300 -0.286 0.834 RESID 5 (A): -3.148 0.009 0.311 -0.501 -0.454 -0.200 RESID 6 (L): 5.709 -0.799 0.306 1.248 -1.215 0.114 RESID 7 (T): 1.717 0.004 -1.532 -0.234 1.160 -0.593 RESID 8 (I): -2.976 0.509 -1.857 -1.750 1.762 -0.046 RESID 9 (Y): 0.128 0.207 1.331 0.647 -0.073 0.274 RESID 10 (T): -6.372 0.628 2.285 -1.158 2.302 0.471 RESID 11 (T): -15.164 -0.340 0.291 0.236 2.986 -0.981 RESID 12 (S): -2.629 -0.213 -0.242 -0.265 0.189 0.565 RESID 13 (W): 0.025 0.156 0.578 -1.785 1.895 -0.497 RESID 14 (C): 5.088 -0.282 1.710 0.204 0.599 -1.075 RESID 15 (G): 8.569 ----- 1.528 1.009 ----- 0.008 RESID 16 (Y): 8.164 -0.289 3.450 4.074 0.042 1.565 RESID 17 (C): 8.982 -0.312 -0.384 2.621 1.102 1.918 RESID 18 (L): 2.569 -0.479 1.021 2.877 1.433 -0.057 RESID 19 (R): -1.435 -0.079 0.325 1.544 0.663 0.413 RESID 20 (L): 1.949 0.099 0.489 0.987 -0.984 -0.476 RESID 21 (K): -0.529 -0.584 -0.010 2.307 0.511 0.293 RESID 22 (T): -0.644 -0.091 0.386 0.017 0.673 0.368 RESID 23 (A): 1.949 0.076 1.419 0.415 0.960 0.416 RESID 24 (L): 1.938 0.078 0.300 0.889 -1.807 0.991 RESID 25 (T): 2.878 0.127 1.477 0.410 -0.017 -0.001 RESID 26 (A): 3.587 0.010 0.321 0.703 -0.396 0.445 RESID 27 (N): -0.541 -0.104 -1.938 0.994 1.101 -0.074 RESID 28 (R): -0.979 -0.016 0.000 0.397 -0.506 0.169 RESID 29 (I): 1.810 0.038 -0.611 -0.855 0.411 -0.161 RESID 30 (A): -0.441 -0.036 0.755 -0.260 -0.220 -0.134 RESID 31 (Y): -4.307 0.088 0.111 0.057 0.745 0.039 RESID 32 (D): 0.162 0.000 -0.320 0.624 -1.576 -0.531 RESID 33 (E): 2.408 0.268 -0.007 -0.394 -0.103 0.243 RESID 34 (V): 5.564 -0.357 -0.026 1.055 -0.439 0.669 RESID 35 (D): -0.344 -0.195 1.945 -0.571 -0.165 0.009 RESID 36 (I): 1.229 -0.166 0.063 1.530 -0.341 1.088 RESID 37 (E): 0.296 0.078 -0.723 -1.123 -0.444 -0.031 RESID 38 (H): 1.314 0.199 -1.657 -1.839 0.216 -0.557 RESID 39 (N): -1.000 -0.045 -0.833 0.249 1.671 -0.735 RESID 40 (R): 0.553 0.011 0.995 -0.192 -0.489 0.853 RESID 41 (A): 0.767 0.060 2.328 0.386 -0.026 -0.081 RESID 42 (A): 1.129 0.219 -0.317 0.386 1.627 0.098 RESID 43 (A): -0.182 -0.112 0.621 1.069 -0.278 -0.096 RESID 44 (E): -2.577 -0.092 1.195 -0.010 -0.337 0.043 RESID 45 (F): 1.631 0.104 -0.051 -0.210 -0.917 0.107 RESID 46 (V): 2.555 -0.554 1.117 1.829 -0.552 -0.148 RESID 47 (G): -0.576 ----- 0.533 -0.164 ----- 0.102 RESID 48 (S): 2.713 -0.103 0.838 1.732 -0.842 0.239 RESID 49 (V): 0.794 0.032 1.291 1.633 -0.222 -0.028 RESID 50 (N): 0.111 0.246 0.567 0.478 0.016 0.103 RESID 51 (G): 2.874 ----- 0.005 2.547 ----- -0.314 RESID 52 (G): -7.842 ----- -0.018 -1.058 ----- 0.747 RESID 53 (N): -1.729 -0.215 0.624 1.085 -0.768 -0.702 RESID 54 (R): 2.607 -0.488 -0.809 -1.437 -1.638 0.181 RESID 55 (T): -1.370 -0.477 -1.282 0.768 -1.181 -2.923 RESID 56 (V): -3.608 -0.238 -1.578 -0.963 1.965 -0.528 RESID 57 (P): ----- 0.124 1.088 -0.768 2.315 ----- RESID 58 (T): 1.854 0.276 -1.476 1.812 -0.027 -0.238 RESID 59 (V): 7.238 -0.309 -1.183 1.154 0.871 1.113 RESID 60 (K): -0.069 0.235 -0.512 -0.160 2.445 0.751 RESID 61 (F): 2.587 -0.274 0.336 -0.001 1.221 -0.187 RESID 62 (A): -0.545 0.093 -0.218 -0.004 1.000 1.141 RESID 63 (D): -2.348 0.040 -0.541 -1.045 -0.751 -0.558 RESID 64 (G): 0.232 ----- -0.935 0.334 ----- 0.247 RESID 65 (S): 0.627 -0.271 -0.070 0.117 0.526 0.028 RESID 66 (T): -7.169 0.557 1.754 -0.972 0.986 -0.008 RESID 67 (L): -5.573 0.040 -0.204 0.613 1.724 0.231 RESID 68 (T): 2.128 0.398 -1.562 -0.244 -0.076 0.674 RESID 69 (N): 0.837 -0.056 -0.301 0.915 0.859 1.094 RESID 70 (P): ----- 0.156 0.617 0.792 -0.910 ----- RESID 71 (S): -2.327 0.213 0.002 -0.416 1.165 -0.171 RESID 72 (A): -0.779 -0.285 0.103 0.241 -0.599 0.575 RESID 73 (D): -0.759 0.021 1.098 0.051 -0.413 -0.554 RESID 74 (E): 3.049 -0.069 0.790 0.079 0.270 0.294 RESID 75 (V): 3.300 -0.266 -0.753 0.906 -0.257 -0.331 RESID 76 (K): -1.957 -0.128 -0.751 0.532 0.368 -0.206 RESID 77 (A): -0.509 0.039 1.417 -0.463 -0.152 -0.076 RESID 78 (K): 2.554 -0.073 -0.520 -0.551 -1.111 0.163 RESID 79 (L): -3.422 -0.107 2.152 0.303 -0.233 -0.300 RESID 80 (V): 0.498 0.184 1.593 -0.694 0.517 -0.720 RESID 81 (K): 2.545 -0.079 0.206 -0.062 -0.043 0.154 RESID 82 (I): -2.773 0.139 -0.356 -0.458 0.298 0.573 RESID 83 (A): 3.637 0.030 0.675 1.174 -0.406 -0.311 RESID 84 (G): -0.898 ----- -0.667 -0.058 ----- 0.563 RESID 85 (L): 2.360 -0.032 0.575 0.013 0.492 -0.047 RESID 86 (E): 2.383 -0.247 0.452 2.314 -0.925 0.519 RESID 87 (H): 2.165 0.162 -0.978 -2.230 -0.207 -0.094 DATA CS_STAT_INFO N RMS: 3.579 ppm Count: 83 Average Difference: -0.415 +/- 3.576 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 92 Average Difference: 0.020 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 1.062 ppm Count: 86 Average Difference: -0.213 +/- 1.046 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 86 Average Difference: -0.283 +/- 1.138 ppm DATA CS_STAT_INFO CB RMS: 1.017 ppm Count: 80 Average Difference: -0.226 +/- 0.998 ppm DATA CS_STAT_INFO HN RMS: 0.639 ppm Count: 83 Average Difference: -0.078 +/- 0.638 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.201 4.201 4.450 -0.249 RESID 2 (V): C 175.807 175.807 175.759 0.048 RESID 2 (V): CA 62.405 62.405 61.829 0.576 RESID 2 (V): CB 32.771 32.771 33.709 -0.938 RESID 3 (T): N 119.400 119.400 121.317 -1.917 RESID 3 (T): HA 4.264 4.264 4.299 -0.035 RESID 3 (T): C 173.768 173.768 174.081 -0.313 RESID 3 (T): CA 61.695 61.695 63.075 -1.380 RESID 3 (T): CB 69.866 69.866 69.097 0.770 RESID 3 (T): H 8.275 8.275 8.899 -0.624 RESID 4 (A): N 126.744 126.744 121.758 4.986 RESID 4 (A): HA 4.186 4.186 4.607 -0.421 RESID 4 (A): C 177.004 177.004 175.598 1.406 RESID 4 (A): CA 52.136 52.136 51.447 0.689 RESID 4 (A): CB 19.538 19.538 21.916 -2.377 RESID 4 (A): H 8.389 8.389 7.141 1.248 RESID 5 (A): N 123.625 123.625 124.643 -1.018 RESID 5 (A): HA 4.265 4.265 4.435 -0.170 RESID 5 (A): C 176.349 176.349 175.533 0.816 RESID 5 (A): CA 52.924 52.924 53.060 -0.136 RESID 5 (A): CB 19.433 19.433 20.946 -1.513 RESID 5 (A): H 8.401 8.401 9.670 -1.269 RESID 6 (L): N 116.180 116.180 111.952 4.228 RESID 6 (L): HA 4.619 4.619 5.258 -0.639 RESID 6 (L): C 175.053 175.053 174.467 0.586 RESID 6 (L): CA 54.302 54.302 53.271 1.031 RESID 6 (L): CB 44.422 44.422 43.430 0.992 RESID 6 (L): H 7.503 7.503 7.522 -0.019 RESID 7 (T): N 119.912 119.912 119.866 0.046 RESID 7 (T): HA 4.919 4.919 5.043 -0.124 RESID 7 (T): C 172.579 172.579 174.269 -1.690 RESID 7 (T): CA 61.651 61.651 61.822 -0.171 RESID 7 (T): CB 70.791 70.791 69.287 1.504 RESID 7 (T): H 8.274 8.274 8.960 -0.686 RESID 8 (I): N 124.516 124.516 128.534 -4.018 RESID 8 (I): HA 4.657 4.657 4.298 0.359 RESID 8 (I): C 172.580 172.580 174.478 -1.898 RESID 8 (I): CA 59.183 59.183 60.941 -1.758 RESID 8 (I): CB 39.991 39.991 38.370 1.621 RESID 8 (I): H 9.057 9.057 9.100 -0.043 RESID 9 (Y): N 128.834 128.834 127.961 0.873 RESID 9 (Y): HA 5.431 5.431 5.455 -0.024 RESID 9 (Y): C 176.588 176.588 175.573 1.015 RESID 9 (Y): CA 57.313 57.313 56.614 0.699 RESID 9 (Y): CB 39.309 39.309 39.883 -0.575 RESID 9 (Y): H 9.251 9.251 9.111 0.140 RESID 10 (T): N 112.113 112.113 115.339 -3.226 RESID 10 (T): HA 5.199 5.199 4.522 0.677 RESID 10 (T): C 175.024 175.024 172.685 2.339 RESID 10 (T): CA 59.817 59.817 61.028 -1.211 RESID 10 (T): CB 72.322 72.322 70.698 1.624 RESID 10 (T): H 8.775 8.775 8.315 0.460 RESID 11 (T): N 104.134 104.134 112.981 -8.847 RESID 11 (T): HA 4.571 4.571 4.904 -0.333 RESID 11 (T): C 176.138 176.138 175.455 0.683 RESID 11 (T): CA 60.910 60.910 60.071 0.839 RESID 11 (T): CB 72.028 72.028 70.029 1.999 RESID 11 (T): H 7.089 7.089 7.843 -0.754 RESID 12 (S): N 115.485 115.485 117.522 -2.037 RESID 12 (S): HA 4.072 4.072 4.422 -0.350 RESID 12 (S): C 175.207 175.207 175.231 -0.024 RESID 12 (S): CA 61.033 61.033 60.168 0.865 RESID 12 (S): CB 63.240 63.240 63.279 -0.039 RESID 12 (S): H 9.215 9.215 8.522 0.693 RESID 13 (W): N 116.393 116.393 117.444 -1.051 RESID 13 (W): HA 4.761 4.761 4.762 -0.001 RESID 13 (W): C 175.922 175.922 175.733 0.189 RESID 13 (W): CA 54.108 54.108 54.633 -0.525 RESID 13 (W): CB 29.773 29.773 28.603 1.170 RESID 13 (W): H 6.934 6.934 7.196 -0.262 RESID 14 (C): N 125.897 125.897 121.985 3.912 RESID 14 (C): HA 4.230 4.230 4.592 -0.362 RESID 14 (C): C 178.318 178.318 176.267 2.051 RESID 14 (C): CA 60.580 60.580 59.384 1.196 RESID 14 (C): CB 30.472 30.472 29.778 0.694 RESID 14 (C): H 6.254 6.254 7.150 -0.896 RESID 15 (G): N 119.671 119.671 114.468 5.203 RESID 15 (G): C 176.991 176.991 175.512 1.479 RESID 15 (G): CA 47.401 47.401 46.789 0.612 RESID 15 (G): H 9.023 9.023 8.918 0.105 RESID 16 (Y): N 127.153 127.153 120.074 7.079 RESID 16 (Y): HA 4.251 4.251 4.300 -0.049 RESID 16 (Y): C 180.600 180.600 177.464 3.136 RESID 16 (Y): CA 61.912 61.912 60.249 1.663 RESID 16 (Y): CB 37.749 37.749 37.818 -0.069 RESID 16 (Y): H 9.567 9.567 7.481 2.086 RESID 17 (C): N 127.724 127.724 119.166 8.558 RESID 17 (C): HA 3.796 3.796 4.061 -0.265 RESID 17 (C): C 176.170 176.170 176.553 -0.383 RESID 17 (C): CA 64.998 64.998 62.423 2.575 RESID 17 (C): CB 28.616 28.616 27.080 1.536 RESID 17 (C): H 9.819 9.819 7.852 1.967 RESID 18 (L): N 120.018 120.018 117.703 2.315 RESID 18 (L): HA 3.956 3.956 4.149 -0.193 RESID 18 (L): C 179.462 179.462 178.546 0.916 RESID 18 (L): CA 58.651 58.651 57.638 1.013 RESID 18 (L): CB 41.547 41.547 40.202 1.345 RESID 18 (L): H 7.780 7.780 7.719 0.061 RESID 19 (R): N 119.445 119.445 119.811 -0.366 RESID 19 (R): HA 3.996 3.996 4.017 -0.021 RESID 19 (R): C 179.106 179.106 178.429 0.677 RESID 19 (R): CA 60.002 60.002 58.708 1.294 RESID 19 (R): CB 30.420 30.420 29.720 0.701 RESID 19 (R): H 8.115 8.115 7.437 0.678 RESID 20 (L): N 120.995 120.995 120.510 0.485 RESID 20 (L): HA 4.304 4.304 4.085 0.219 RESID 20 (L): C 178.174 178.174 178.230 -0.056 RESID 20 (L): CA 57.978 57.978 57.785 0.193 RESID 20 (L): CB 40.945 40.945 41.687 -0.742 RESID 20 (L): H 7.999 7.999 8.370 -0.371 RESID 21 (K): N 118.260 118.260 118.713 -0.453 RESID 21 (K): HA 3.338 3.338 3.693 -0.355 RESID 21 (K): C 179.192 179.192 179.331 -0.139 RESID 21 (K): CA 61.415 61.415 59.261 2.154 RESID 21 (K): CB 31.791 31.791 31.352 0.440 RESID 21 (K): H 8.106 8.106 8.337 -0.231 RESID 22 (T): N 115.320 115.320 116.197 -0.877 RESID 22 (T): HA 3.906 3.906 3.948 -0.042 RESID 22 (T): C 176.569 176.569 175.955 0.614 RESID 22 (T): CA 66.851 66.851 67.086 -0.235 RESID 22 (T): CB 68.873 68.873 68.313 0.560 RESID 22 (T): H 8.157 8.157 8.021 0.136 RESID 23 (A): N 125.271 125.271 123.695 1.576 RESID 23 (A): HA 4.304 4.304 4.110 0.194 RESID 23 (A): C 181.072 181.072 179.736 1.336 RESID 23 (A): CA 55.083 55.083 54.996 0.087 RESID 23 (A): CB 19.095 19.095 18.167 0.928 RESID 23 (A): H 7.956 7.956 7.508 0.448 RESID 24 (L): N 120.236 120.236 117.232 3.004 RESID 24 (L): HA 4.028 4.028 4.001 0.027 RESID 24 (L): C 179.677 179.677 179.356 0.321 RESID 24 (L): CA 58.881 58.881 57.524 1.357 RESID 24 (L): CB 40.004 40.004 41.411 -1.407 RESID 24 (L): H 8.943 8.943 8.054 0.889 RESID 25 (T): N 118.461 118.461 116.133 2.328 RESID 25 (T): HA 4.211 4.211 4.170 0.041 RESID 25 (T): C 178.558 178.558 177.200 1.358 RESID 25 (T): CA 67.151 67.151 66.612 0.539 RESID 25 (T): CB 68.653 68.653 68.448 0.205 RESID 25 (T): H 8.573 8.573 8.284 0.289 RESID 26 (A): N 126.132 126.132 124.447 1.685 RESID 26 (A): HA 4.189 4.189 4.190 -0.001 RESID 26 (A): C 178.576 178.576 178.726 -0.150 RESID 26 (A): CA 55.161 55.161 54.712 0.449 RESID 26 (A): CB 17.902 17.902 18.337 -0.435 RESID 26 (A): H 8.356 8.356 8.343 0.013 RESID 27 (N): N 114.678 114.678 113.712 0.966 RESID 27 (N): HA 4.685 4.685 4.851 -0.166 RESID 27 (N): C 172.743 172.743 174.433 -1.690 RESID 27 (N): CA 53.767 53.767 53.209 0.558 RESID 27 (N): CB 40.638 40.638 39.392 1.246 RESID 27 (N): H 7.473 7.473 7.542 -0.069 RESID 28 (R): N 115.726 115.726 116.469 -0.743 RESID 28 (R): HA 3.950 3.950 3.957 -0.007 RESID 28 (R): C 175.079 175.079 174.949 0.130 RESID 28 (R): CA 57.092 57.092 56.738 0.354 RESID 28 (R): CB 26.396 26.396 27.549 -1.153 RESID 28 (R): H 8.164 8.164 7.474 0.690 RESID 29 (I): N 121.060 121.060 119.177 1.883 RESID 29 (I): HA 4.104 4.104 4.229 -0.125 RESID 29 (I): C 175.053 175.053 175.764 -0.711 RESID 29 (I): CA 60.615 60.615 60.665 -0.050 RESID 29 (I): CB 38.596 38.596 39.181 -0.585 RESID 29 (I): H 8.026 8.026 8.110 -0.084 RESID 30 (A): N 131.170 131.170 130.685 0.485 RESID 30 (A): HA 4.180 4.180 4.334 -0.154 RESID 30 (A): C 176.389 176.389 175.898 0.491 RESID 30 (A): CA 51.873 51.873 51.995 -0.122 RESID 30 (A): CB 19.603 19.603 19.174 0.429 RESID 30 (A): H 8.330 8.330 8.395 -0.065 RESID 31 (Y): N 114.343 114.343 121.173 -6.830 RESID 31 (Y): HA 5.083 5.083 4.738 0.345 RESID 31 (Y): C 173.462 173.462 174.060 -0.598 RESID 31 (Y): CA 55.514 55.514 55.600 -0.086 RESID 31 (Y): CB 41.073 41.073 40.722 0.351 RESID 31 (Y): H 7.532 7.532 7.606 -0.074 RESID 32 (D): N 121.053 121.053 123.433 -2.380 RESID 32 (D): HA 4.929 4.929 4.891 0.038 RESID 32 (D): C 174.554 174.554 174.610 -0.056 RESID 32 (D): CA 52.945 52.945 53.568 -0.623 RESID 32 (D): CB 42.657 42.657 42.910 -0.253 RESID 32 (D): H 8.475 8.475 8.972 -0.497 RESID 33 (E): N 125.205 125.205 123.169 2.036 RESID 33 (E): HA 5.169 5.169 4.945 0.224 RESID 33 (E): C 175.104 175.104 175.150 -0.046 RESID 33 (E): CA 54.565 54.565 54.943 -0.378 RESID 33 (E): CB 32.354 32.354 31.938 0.416 RESID 33 (E): H 8.856 8.856 8.690 0.166 RESID 34 (V): N 128.952 128.952 123.668 5.284 RESID 34 (V): HA 4.039 4.039 4.371 -0.332 RESID 34 (V): C 173.527 173.527 173.673 -0.146 RESID 34 (V): CA 61.477 61.477 60.440 1.037 RESID 34 (V): CB 34.258 34.258 35.424 -1.166 RESID 34 (V): H 8.765 8.765 8.479 0.286 RESID 35 (D): N 127.285 127.285 128.017 -0.732 RESID 35 (D): HA 4.971 4.971 5.227 -0.256 RESID 35 (D): C 179.431 179.431 177.938 1.493 RESID 35 (D): CA 52.699 52.699 53.279 -0.580 RESID 35 (D): CB 41.969 41.969 42.544 -0.575 RESID 35 (D): H 8.406 8.406 8.446 -0.040 RESID 36 (I): N 120.558 120.558 119.687 0.871 RESID 36 (I): HA 4.344 4.344 4.315 0.029 RESID 36 (I): C 177.085 177.085 177.799 -0.714 RESID 36 (I): CA 63.818 63.818 62.706 1.112 RESID 36 (I): CB 37.927 37.927 37.993 -0.066 RESID 36 (I): H 9.093 9.093 8.551 0.542 RESID 37 (E): N 121.671 121.671 120.993 0.678 RESID 37 (E): HA 4.150 4.150 4.060 0.090 RESID 37 (E): C 177.162 177.162 177.488 -0.326 RESID 37 (E): CA 58.350 58.350 58.577 -0.227 RESID 37 (E): CB 29.170 29.170 29.019 0.151 RESID 37 (E): H 8.803 8.803 9.008 -0.205 RESID 38 (H): N 114.690 114.690 114.446 0.244 RESID 38 (H): HA 4.873 4.873 4.711 0.162 RESID 38 (H): C 174.121 174.121 174.721 -0.600 RESID 38 (H): CA 55.160 55.160 56.337 -1.177 RESID 38 (H): CB 30.938 30.938 30.649 0.289 RESID 38 (H): H 7.718 7.718 7.817 -0.099 RESID 39 (N): N 118.085 118.085 119.416 -1.331 RESID 39 (N): HA 4.904 4.904 4.990 -0.086 RESID 39 (N): C 173.612 173.612 174.447 -0.835 RESID 39 (N): CA 52.688 52.688 52.390 0.298 RESID 39 (N): CB 39.540 39.540 38.720 0.820 RESID 39 (N): H 7.100 7.100 7.956 -0.856 RESID 40 (R): N 126.810 126.810 125.185 1.625 RESID 40 (R): HA 4.150 4.150 3.986 0.164 RESID 40 (R): C 178.335 178.335 177.387 0.948 RESID 40 (R): CA 59.428 59.428 60.109 -0.681 RESID 40 (R): CB 29.936 29.936 30.436 -0.500 RESID 40 (R): H 8.781 8.781 8.520 0.261 RESID 41 (A): N 122.220 122.220 121.686 0.534 RESID 41 (A): HA 4.215 4.215 4.162 0.053 RESID 41 (A): C 181.210 181.210 179.023 2.187 RESID 41 (A): CA 55.061 55.061 54.475 0.586 RESID 41 (A): CB 17.757 17.757 17.889 -0.132 RESID 41 (A): H 8.463 8.463 8.358 0.105 RESID 42 (A): N 122.574 122.574 121.442 1.132 RESID 42 (A): HA 4.237 4.237 3.922 0.315 RESID 42 (A): C 178.954 178.954 179.251 -0.297 RESID 42 (A): CA 54.451 54.451 54.111 0.340 RESID 42 (A): CB 19.739 19.739 17.838 1.901 RESID 42 (A): H 7.991 7.991 8.016 -0.025 RESID 43 (A): N 121.066 121.066 121.226 -0.160 RESID 43 (A): HA 3.808 3.808 4.002 -0.194 RESID 43 (A): C 180.048 180.048 179.793 0.255 RESID 43 (A): CA 56.153 56.153 55.132 1.021 RESID 43 (A): CB 17.981 17.981 18.217 -0.236 RESID 43 (A): H 8.138 8.138 8.247 -0.109 RESID 44 (E): N 117.302 117.302 119.865 -2.563 RESID 44 (E): HA 3.957 3.957 4.072 -0.115 RESID 44 (E): C 179.671 179.671 178.503 1.168 RESID 44 (E): CA 58.957 58.957 58.818 0.139 RESID 44 (E): CB 29.128 29.128 29.467 -0.339 RESID 44 (E): H 8.232 8.232 7.858 0.374 RESID 45 (F): N 122.365 122.365 120.918 1.447 RESID 45 (F): HA 4.232 4.232 4.113 0.119 RESID 45 (F): C 178.049 178.049 177.555 0.494 RESID 45 (F): CA 61.160 61.160 61.460 -0.300 RESID 45 (F): CB 38.182 38.182 39.107 -0.925 RESID 45 (F): H 8.084 8.084 8.218 -0.134 RESID 46 (V): N 120.108 120.108 117.689 2.419 RESID 46 (V): HA 2.938 2.938 3.587 -0.649 RESID 46 (V): C 178.854 178.854 177.197 1.657 RESID 46 (V): CA 67.122 67.122 65.801 1.321 RESID 46 (V): CB 31.127 31.127 31.574 -0.447 RESID 46 (V): H 8.324 8.324 8.389 -0.065 RESID 47 (G): N 106.139 106.139 104.853 1.286 RESID 47 (G): C 176.669 176.669 175.802 0.867 RESID 47 (G): CA 46.679 46.679 46.565 0.115 RESID 47 (G): H 8.135 8.135 7.920 0.215 RESID 48 (S): N 118.815 118.815 116.515 2.300 RESID 48 (S): HA 4.197 4.197 4.268 -0.071 RESID 48 (S): C 176.535 176.535 175.620 0.915 RESID 48 (S): CA 61.406 61.406 60.583 0.823 RESID 48 (S): CB 62.702 62.702 63.565 -0.863 RESID 48 (S): H 8.007 8.007 7.566 0.441 RESID 49 (V): N 115.282 115.282 114.139 1.143 RESID 49 (V): HA 4.318 4.318 4.141 0.177 RESID 49 (V): C 175.840 175.840 174.286 1.554 RESID 49 (V): CA 62.180 62.180 60.734 1.446 RESID 49 (V): CB 31.266 31.266 30.752 0.514 RESID 49 (V): H 7.032 7.032 7.215 -0.183 RESID 50 (N): N 119.756 119.756 119.266 0.490 RESID 50 (N): HA 5.109 5.109 4.842 0.267 RESID 50 (N): C 176.413 176.413 175.758 0.655 RESID 50 (N): CA 53.474 53.474 52.920 0.553 RESID 50 (N): CB 40.662 40.662 40.580 0.083 RESID 50 (N): H 7.365 7.365 7.253 0.112 RESID 51 (G): N 110.461 110.461 107.511 2.950 RESID 51 (G): C 174.958 174.958 174.397 0.561 RESID 51 (G): CA 47.509 47.509 44.653 2.856 RESID 51 (G): H 8.534 8.534 8.764 -0.230 RESID 52 (G): N 106.648 106.648 115.077 -8.429 RESID 52 (G): C 174.101 174.101 173.755 0.346 RESID 52 (G): CA 44.416 44.416 45.121 -0.705 RESID 52 (G): H 8.819 8.819 7.879 0.940 RESID 53 (N): N 119.237 119.237 119.471 -0.234 RESID 53 (N): HA 4.730 4.730 4.966 -0.236 RESID 53 (N): C 174.758 174.758 174.115 0.643 RESID 53 (N): CA 52.637 52.637 51.993 0.644 RESID 53 (N): CB 40.147 40.147 40.624 -0.477 RESID 53 (N): H 7.337 7.337 8.238 -0.901 RESID 54 (R): N 124.880 124.880 120.397 4.483 RESID 54 (R): HA 4.113 4.113 4.292 -0.179 RESID 54 (R): C 174.761 174.761 176.453 -1.692 RESID 54 (R): CA 55.176 55.176 57.720 -2.544 RESID 54 (R): CB 27.519 27.519 29.450 -1.931 RESID 54 (R): H 8.773 8.773 8.748 0.025 RESID 55 (T): N 117.868 117.868 118.453 -0.585 RESID 55 (T): HA 4.000 4.000 4.615 -0.615 RESID 55 (T): C 172.262 172.262 173.045 -0.783 RESID 55 (T): CA 63.305 63.305 62.364 0.941 RESID 55 (T): CB 69.241 69.241 70.102 -0.861 RESID 55 (T): H 6.979 6.979 9.298 -2.319 RESID 56 (V): N 117.571 117.571 118.859 -1.288 RESID 56 (V): HA 4.650 4.650 5.083 -0.433 RESID 56 (V): C 172.088 172.088 173.647 -1.559 RESID 56 (V): CA 57.163 57.163 57.947 -0.784 RESID 56 (V): CB 33.933 33.933 33.796 0.137 RESID 56 (V): H 8.042 8.042 8.237 -0.195 RESID 57 (P): HA 5.318 5.318 5.031 0.287 RESID 57 (P): C 177.528 177.528 176.374 1.154 RESID 57 (P): CA 61.782 61.782 62.646 -0.864 RESID 57 (P): CB 34.335 34.335 32.733 1.602 RESID 58 (T): N 121.164 121.164 115.410 5.754 RESID 58 (T): HA 5.042 5.042 5.033 0.009 RESID 58 (T): C 172.430 172.430 173.282 -0.852 RESID 58 (T): CA 63.593 63.593 61.785 1.808 RESID 58 (T): CB 71.690 71.690 72.406 -0.716 RESID 58 (T): H 8.288 8.288 8.449 -0.161 RESID 59 (V): N 127.110 127.110 120.911 6.199 RESID 59 (V): HA 4.928 4.928 4.906 0.022 RESID 59 (V): C 173.138 173.138 174.056 -0.918 RESID 59 (V): CA 60.487 60.487 59.305 1.182 RESID 59 (V): CB 33.914 33.914 32.772 1.142 RESID 59 (V): H 9.379 9.379 8.856 0.523 RESID 60 (K): N 126.644 126.644 126.589 0.055 RESID 60 (K): HA 5.361 5.361 5.165 0.196 RESID 60 (K): C 175.442 175.442 175.807 -0.365 RESID 60 (K): CA 54.646 54.646 54.507 0.139 RESID 60 (K): CB 37.493 37.493 34.718 2.775 RESID 60 (K): H 9.285 9.285 8.603 0.682 RESID 61 (F): N 126.808 126.808 124.383 2.425 RESID 61 (F): HA 4.732 4.732 4.799 -0.067 RESID 61 (F): C 178.125 178.125 177.416 0.709 RESID 61 (F): CA 58.056 58.056 58.316 -0.260 RESID 61 (F): CB 41.219 41.219 40.040 1.179 RESID 61 (F): H 9.044 9.044 9.502 -0.458 RESID 62 (A): N 123.447 123.447 124.224 -0.777 RESID 62 (A): HA 4.147 4.147 4.108 0.039 RESID 62 (A): C 177.730 177.730 177.632 0.098 RESID 62 (A): CA 54.923 54.923 54.544 0.379 RESID 62 (A): CB 19.249 19.249 18.328 0.921 RESID 62 (A): H 9.788 9.788 8.851 0.937 RESID 63 (D): N 113.469 113.469 114.713 -1.244 RESID 63 (D): HA 4.580 4.580 4.563 0.017 RESID 63 (D): C 177.033 177.033 177.772 -0.739 RESID 63 (D): CA 53.116 53.116 53.722 -0.606 RESID 63 (D): CB 40.037 40.037 40.834 -0.797 RESID 63 (D): H 7.663 7.663 8.226 -0.563 RESID 64 (G): N 109.384 109.384 109.056 0.328 RESID 64 (G): C 173.663 173.663 173.973 -0.310 RESID 64 (G): CA 45.324 45.324 45.193 0.131 RESID 64 (G): H 8.362 8.362 8.146 0.216 RESID 65 (S): N 117.882 117.882 116.582 1.300 RESID 65 (S): HA 4.562 4.562 4.715 -0.153 RESID 65 (S): C 173.569 173.569 173.710 -0.141 RESID 65 (S): CA 58.949 58.949 57.245 1.704 RESID 65 (S): CB 64.638 64.638 64.284 0.354 RESID 65 (S): H 8.283 8.283 7.878 0.405 RESID 66 (T): N 106.791 106.791 117.755 -10.964 RESID 66 (T): HA 6.288 6.288 5.794 0.494 RESID 66 (T): C 175.785 175.785 174.147 1.638 RESID 66 (T): CA 59.427 59.427 60.252 -0.825 RESID 66 (T): CB 72.988 72.988 70.897 2.091 RESID 66 (T): H 8.226 8.226 8.343 -0.117 RESID 67 (L): N 117.788 117.788 125.058 -7.270 RESID 67 (L): HA 4.849 4.849 4.807 0.042 RESID 67 (L): C 175.963 175.963 176.087 -0.124 RESID 67 (L): CA 54.683 54.683 53.694 0.989 RESID 67 (L): CB 47.334 47.334 45.726 1.608 RESID 67 (L): H 8.773 8.773 8.875 -0.102 RESID 68 (T): N 120.907 120.907 118.980 1.927 RESID 68 (T): HA 4.564 4.564 4.081 0.483 RESID 68 (T): C 173.237 173.237 174.541 -1.304 RESID 68 (T): CA 62.985 62.985 63.004 -0.019 RESID 68 (T): CB 69.060 69.060 69.389 -0.329 RESID 68 (T): H 9.171 9.171 8.542 0.629 RESID 69 (N): N 123.642 123.642 124.232 -0.590 RESID 69 (N): HA 4.260 4.260 4.325 -0.065 RESID 69 (N): C 173.221 173.221 173.567 -0.346 RESID 69 (N): CA 53.660 53.660 53.278 0.382 RESID 69 (N): CB 38.251 38.251 38.328 -0.077 RESID 69 (N): H 9.288 9.288 8.263 1.025 RESID 70 (P): HA 4.814 4.814 4.613 0.201 RESID 70 (P): C 176.468 176.468 175.941 0.527 RESID 70 (P): CA 62.766 62.766 62.069 0.697 RESID 70 (P): CB 32.409 32.409 33.609 -1.200 RESID 71 (S): N 114.367 114.367 115.450 -1.083 RESID 71 (S): HA 4.623 4.623 4.299 0.324 RESID 71 (S): C 176.365 176.365 176.237 0.128 RESID 71 (S): CA 56.490 56.490 57.258 -0.768 RESID 71 (S): CB 65.746 65.746 63.898 1.848 RESID 71 (S): H 8.746 8.746 8.358 0.388 RESID 72 (A): N 123.713 123.713 125.256 -1.543 RESID 72 (A): HA 3.761 3.761 4.104 -0.343 RESID 72 (A): C 179.541 179.541 179.139 0.402 RESID 72 (A): CA 55.904 55.904 55.157 0.747 RESID 72 (A): CB 17.982 17.982 18.784 -0.802 RESID 72 (A): H 9.318 9.318 8.800 0.518 RESID 73 (D): N 116.546 116.546 115.756 0.790 RESID 73 (D): HA 4.334 4.334 4.400 -0.066 RESID 73 (D): C 179.269 179.269 177.964 1.305 RESID 73 (D): CA 57.578 57.578 56.874 0.704 RESID 73 (D): CB 40.305 40.305 40.408 -0.103 RESID 73 (D): H 8.247 8.247 8.048 0.199 RESID 74 (E): N 122.270 122.270 120.031 2.239 RESID 74 (E): HA 4.015 4.015 4.235 -0.220 RESID 74 (E): C 180.037 180.037 179.247 0.790 RESID 74 (E): CA 59.188 59.188 58.736 0.452 RESID 74 (E): CB 30.031 30.031 29.679 0.352 RESID 74 (E): H 7.879 7.879 7.515 0.364 RESID 75 (V): N 120.570 120.570 116.972 3.598 RESID 75 (V): HA 3.677 3.677 4.068 -0.391 RESID 75 (V): C 177.019 177.019 177.890 -0.871 RESID 75 (V): CA 67.228 67.228 66.186 1.042 RESID 75 (V): CB 31.233 31.233 30.699 0.534 RESID 75 (V): H 7.954 7.954 8.435 -0.481 RESID 76 (K): N 118.912 118.912 120.743 -1.831 RESID 76 (K): HA 3.836 3.836 4.010 -0.174 RESID 76 (K): C 178.149 178.149 178.720 -0.571 RESID 76 (K): CA 60.418 60.418 59.690 0.728 RESID 76 (K): CB 32.404 32.404 31.882 0.522 RESID 76 (K): H 8.363 8.363 7.954 0.409 RESID 77 (A): N 119.071 119.071 119.498 -0.427 RESID 77 (A): HA 4.072 4.072 4.055 0.017 RESID 77 (A): C 180.429 180.429 179.020 1.409 RESID 77 (A): CA 54.838 54.838 54.913 -0.075 RESID 77 (A): CB 18.161 18.161 18.325 -0.164 RESID 77 (A): H 7.942 7.942 7.574 0.368 RESID 78 (K): N 120.160 120.160 117.706 2.454 RESID 78 (K): HA 3.981 3.981 4.071 -0.090 RESID 78 (K): C 177.947 177.947 178.606 -0.659 RESID 78 (K): CA 58.049 58.049 58.247 -0.198 RESID 78 (K): CB 31.330 31.330 32.087 -0.757 RESID 78 (K): H 7.489 7.489 7.350 0.139 RESID 79 (L): N 118.876 118.876 122.632 -3.756 RESID 79 (L): HA 4.040 4.040 4.129 -0.089 RESID 79 (L): C 180.288 180.288 178.162 2.126 RESID 79 (L): CA 58.127 58.127 57.713 0.414 RESID 79 (L): CB 41.742 41.742 41.887 -0.145 RESID 79 (L): H 8.132 8.132 8.286 -0.154 RESID 80 (V): N 118.811 118.811 118.427 0.384 RESID 80 (V): HA 3.729 3.729 3.626 0.103 RESID 80 (V): C 178.410 178.410 177.451 0.959 RESID 80 (V): CA 65.941 65.941 66.308 -0.367 RESID 80 (V): CB 31.971 31.971 31.214 0.757 RESID 80 (V): H 7.879 7.879 8.557 -0.678 RESID 81 (K): N 121.302 121.302 119.664 1.638 RESID 81 (K): HA 4.080 4.080 4.107 -0.027 RESID 81 (K): C 179.478 179.478 179.633 -0.155 RESID 81 (K): CA 58.974 58.974 59.441 -0.467 RESID 81 (K): CB 32.512 32.512 32.421 0.091 RESID 81 (K): H 7.572 7.572 7.447 0.125 RESID 82 (I): N 117.470 117.470 119.999 -2.529 RESID 82 (I): HA 3.941 3.941 3.680 0.261 RESID 82 (I): C 177.493 177.493 177.578 -0.085 RESID 82 (I): CA 63.654 63.654 64.244 -0.590 RESID 82 (I): CB 38.346 38.346 37.923 0.423 RESID 82 (I): H 8.151 8.151 7.707 0.444 RESID 83 (A): N 123.344 123.344 119.303 4.041 RESID 83 (A): HA 4.272 4.272 4.207 0.065 RESID 83 (A): C 179.129 179.129 178.288 0.841 RESID 83 (A): CA 53.934 53.934 52.836 1.098 RESID 83 (A): CB 18.724 18.724 19.374 -0.650 RESID 83 (A): H 7.857 7.857 7.955 -0.098 RESID 84 (G): N 105.945 105.945 105.804 0.141 RESID 84 (G): C 174.789 174.789 174.909 -0.120 RESID 84 (G): CA 45.851 45.851 45.608 0.243 RESID 84 (G): H 8.013 8.013 7.675 0.338 RESID 85 (L): N 120.804 120.804 119.140 1.664 RESID 85 (L): HA 4.267 4.267 4.230 0.037 RESID 85 (L): C 177.621 177.621 176.964 0.657 RESID 85 (L): CA 55.529 55.529 55.317 0.212 RESID 85 (L): CB 42.407 42.407 42.966 -0.559 RESID 85 (L): H 7.715 7.715 7.518 0.197 RESID 86 (E): N 120.463 120.463 118.542 1.921 RESID 86 (E): HA 4.150 4.150 4.004 0.146 RESID 86 (E): C 176.358 176.358 175.967 0.391 RESID 86 (E): CA 56.941 56.941 56.578 0.364 RESID 86 (E): CB 30.177 30.177 29.802 0.375 RESID 86 (E): H 8.207 8.207 7.688 0.519 RESID 87 (H): N 119.416 119.416 123.534 -4.118 RESID 87 (H): HA 4.611 4.611 4.853 -0.242 RESID 87 (H): C 174.995 174.995 175.241 -0.246 RESID 87 (H): CA 56.093 56.093 56.756 -0.663 RESID 87 (H): CB 30.318 30.318 31.444 -1.126 RESID 87 (H): H 8.203 8.203 8.622 -0.419 N HA C CA CB H RESID 3 (T): -1.917 -0.035 -0.313 -1.380 0.770 -0.624 RESID 4 (A): 4.986 -0.421 1.406 0.689 -2.377 1.248 RESID 5 (A): -1.018 -0.170 0.816 -0.136 -1.513 -1.269 RESID 6 (L): 4.228 -0.639 0.586 1.031 0.992 -0.019 RESID 7 (T): 0.046 -0.124 -1.690 -0.171 1.504 -0.686 RESID 8 (I): -4.018 0.359 -1.898 -1.758 1.621 -0.043 RESID 9 (Y): 0.873 -0.024 1.015 0.699 -0.575 0.140 RESID 10 (T): -3.226 0.677 2.339 -1.211 1.624 0.460 RESID 11 (T): -8.847 -0.333 0.683 0.839 1.999 -0.754 RESID 12 (S): -2.037 -0.350 -0.024 0.865 -0.039 0.693 RESID 13 (W): -1.051 -0.001 0.189 -0.525 1.170 -0.262 RESID 14 (C): 3.912 -0.362 2.051 1.196 0.694 -0.896 RESID 15 (G): 5.203 ----- 1.479 0.612 ----- 0.105 RESID 16 (Y): 7.079 -0.049 3.136 1.663 -0.069 2.086 RESID 17 (C): 8.558 -0.265 -0.383 2.575 1.536 1.967 RESID 18 (L): 2.315 -0.193 0.916 1.013 1.345 0.061 RESID 19 (R): -0.366 -0.021 0.677 1.294 0.701 0.678 RESID 20 (L): 0.485 0.219 -0.056 0.193 -0.742 -0.371 RESID 21 (K): -0.453 -0.355 -0.139 2.154 0.440 -0.231 RESID 22 (T): -0.877 -0.042 0.614 -0.235 0.560 0.136 RESID 23 (A): 1.576 0.194 1.336 0.087 0.928 0.448 RESID 24 (L): 3.004 0.027 0.321 1.357 -1.407 0.889 RESID 25 (T): 2.328 0.041 1.358 0.539 0.205 0.289 RESID 26 (A): 1.685 -0.001 -0.150 0.449 -0.435 0.013 RESID 27 (N): 0.966 -0.166 -1.690 0.558 1.246 -0.069 RESID 28 (R): -0.743 -0.007 0.130 0.354 -1.153 0.690 RESID 29 (I): 1.883 -0.125 -0.711 -0.050 -0.585 -0.084 RESID 30 (A): 0.485 -0.154 0.491 -0.122 0.429 -0.065 RESID 31 (Y): -6.830 0.345 -0.598 -0.086 0.351 -0.074 RESID 32 (D): -2.380 0.038 -0.056 -0.623 -0.253 -0.497 RESID 33 (E): 2.036 0.224 -0.046 -0.378 0.416 0.166 RESID 34 (V): 5.284 -0.332 -0.146 1.037 -1.166 0.286 RESID 35 (D): -0.732 -0.256 1.493 -0.580 -0.575 -0.040 RESID 36 (I): 0.871 0.029 -0.714 1.112 -0.066 0.542 RESID 37 (E): 0.678 0.090 -0.326 -0.227 0.151 -0.205 RESID 38 (H): 0.244 0.162 -0.600 -1.177 0.289 -0.099 RESID 39 (N): -1.331 -0.086 -0.835 0.298 0.820 -0.856 RESID 40 (R): 1.625 0.164 0.948 -0.681 -0.500 0.261 RESID 41 (A): 0.534 0.053 2.187 0.586 -0.132 0.105 RESID 42 (A): 1.132 0.315 -0.297 0.340 1.901 -0.025 RESID 43 (A): -0.160 -0.194 0.255 1.021 -0.236 -0.109 RESID 44 (E): -2.563 -0.115 1.168 0.139 -0.339 0.374 RESID 45 (F): 1.447 0.119 0.494 -0.300 -0.925 -0.134 RESID 46 (V): 2.419 -0.649 1.657 1.321 -0.447 -0.065 RESID 47 (G): 1.286 ----- 0.867 0.115 ----- 0.215 RESID 48 (S): 2.300 -0.071 0.915 0.823 -0.863 0.441 RESID 49 (V): 1.143 0.177 1.554 1.446 0.514 -0.183 RESID 50 (N): 0.490 0.267 0.655 0.553 0.083 0.112 RESID 51 (G): 2.950 ----- 0.561 2.856 ----- -0.230 RESID 52 (G): -8.429 ----- 0.346 -0.705 ----- 0.940 RESID 53 (N): -0.234 -0.236 0.643 0.644 -0.477 -0.901 RESID 54 (R): 4.483 -0.179 -1.692 -2.544 -1.931 0.025 RESID 55 (T): -0.585 -0.615 -0.783 0.941 -0.861 -2.319 RESID 56 (V): -1.288 -0.433 -1.559 -0.784 0.137 -0.195 RESID 57 (P): ----- 0.287 1.154 -0.864 1.602 ----- RESID 58 (T): 5.754 0.009 -0.852 1.808 -0.716 -0.161 RESID 59 (V): 6.199 0.022 -0.918 1.182 1.142 0.523 RESID 60 (K): 0.055 0.196 -0.365 0.139 2.775 0.682 RESID 61 (F): 2.425 -0.067 0.709 -0.260 1.179 -0.458 RESID 62 (A): -0.777 0.039 0.098 0.379 0.921 0.937 RESID 63 (D): -1.244 0.017 -0.739 -0.606 -0.797 -0.563 RESID 64 (G): 0.328 ----- -0.310 0.131 ----- 0.216 RESID 65 (S): 1.300 -0.153 -0.141 1.704 0.354 0.405 RESID 66 (T): -10.964 0.494 1.638 -0.825 2.091 -0.117 RESID 67 (L): -7.270 0.042 -0.124 0.989 1.608 -0.102 RESID 68 (T): 1.927 0.483 -1.304 -0.019 -0.329 0.629 RESID 69 (N): -0.590 -0.065 -0.346 0.382 -0.077 1.025 RESID 70 (P): ----- 0.201 0.527 0.697 -1.200 ----- RESID 71 (S): -1.083 0.324 0.128 -0.768 1.848 0.388 RESID 72 (A): -1.543 -0.343 0.402 0.747 -0.802 0.518 RESID 73 (D): 0.790 -0.066 1.305 0.704 -0.103 0.199 RESID 74 (E): 2.239 -0.220 0.790 0.452 0.352 0.364 RESID 75 (V): 3.598 -0.391 -0.871 1.042 0.534 -0.481 RESID 76 (K): -1.831 -0.174 -0.571 0.728 0.522 0.409 RESID 77 (A): -0.427 0.017 1.409 -0.075 -0.164 0.368 RESID 78 (K): 2.454 -0.090 -0.659 -0.198 -0.757 0.139 RESID 79 (L): -3.756 -0.089 2.126 0.414 -0.145 -0.154 RESID 80 (V): 0.384 0.103 0.959 -0.367 0.757 -0.678 RESID 81 (K): 1.638 -0.027 -0.155 -0.467 0.091 0.125 RESID 82 (I): -2.529 0.261 -0.085 -0.590 0.423 0.444 RESID 83 (A): 4.041 0.065 0.841 1.098 -0.650 -0.098 RESID 84 (G): 0.141 ----- -0.120 0.243 ----- 0.338 RESID 85 (L): 1.664 0.037 0.657 0.212 -0.559 0.197 RESID 86 (E): 1.921 0.146 0.391 0.364 0.375 0.519 RESID 87 (H): -4.118 -0.242 -0.246 -0.663 -1.126 -0.419 DATA CS_STAT_INFO N RMS: 3.340 ppm Count: 83 Average Difference: -0.364 +/- 3.341 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 92 Average Difference: 0.020 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 1.020 ppm Count: 86 Average Difference: -0.279 +/- 0.987 ppm DATA CS_STAT_INFO CA RMS: 0.953 ppm Count: 86 Average Difference: -0.303 +/- 0.909 ppm DATA CS_STAT_INFO CB RMS: 1.011 ppm Count: 80 Average Difference: -0.162 +/- 1.005 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 83 Average Difference: -0.087 +/- 0.619 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.201 4.201 4.246 -0.045 RESID 2 (V): C 175.807 175.807 175.511 0.296 RESID 2 (V): CA 62.405 62.405 62.563 -0.158 RESID 2 (V): CB 32.771 32.771 31.685 1.086 RESID 3 (T): N 119.400 119.400 121.550 -2.150 RESID 3 (T): HA 4.264 4.264 4.314 -0.050 RESID 3 (T): C 173.768 173.768 174.184 -0.416 RESID 3 (T): CA 61.695 61.695 62.652 -0.957 RESID 3 (T): CB 69.866 69.866 69.466 0.400 RESID 3 (T): H 8.275 8.275 8.177 0.098 RESID 4 (A): N 126.744 126.744 122.177 4.567 RESID 4 (A): HA 4.186 4.186 4.592 -0.406 RESID 4 (A): C 177.004 177.004 175.792 1.212 RESID 4 (A): CA 52.136 52.136 51.536 0.600 RESID 4 (A): CB 19.538 19.538 21.216 -1.679 RESID 4 (A): H 8.389 8.389 7.257 1.132 RESID 5 (A): N 123.625 123.625 123.971 -0.346 RESID 5 (A): HA 4.265 4.265 4.335 -0.070 RESID 5 (A): C 176.349 176.349 176.402 -0.053 RESID 5 (A): CA 52.924 52.924 53.939 -1.015 RESID 5 (A): CB 19.433 19.433 19.723 -0.290 RESID 5 (A): H 8.401 8.401 8.319 0.082 RESID 6 (L): N 116.180 116.180 111.178 5.002 RESID 6 (L): HA 4.619 4.619 4.780 -0.161 RESID 6 (L): C 175.053 175.053 174.307 0.746 RESID 6 (L): CA 54.302 54.302 53.108 1.194 RESID 6 (L): CB 44.422 44.422 43.367 1.055 RESID 6 (L): H 7.503 7.503 7.601 -0.098 RESID 7 (T): N 119.912 119.912 119.137 0.775 RESID 7 (T): HA 4.919 4.919 5.078 -0.159 RESID 7 (T): C 172.579 172.579 173.880 -1.301 RESID 7 (T): CA 61.651 61.651 61.585 0.066 RESID 7 (T): CB 70.791 70.791 69.781 1.010 RESID 7 (T): H 8.274 8.274 8.873 -0.599 RESID 8 (I): N 124.516 124.516 127.323 -2.807 RESID 8 (I): HA 4.657 4.657 4.158 0.499 RESID 8 (I): C 172.580 172.580 174.299 -1.719 RESID 8 (I): CA 59.183 59.183 60.899 -1.716 RESID 8 (I): CB 39.991 39.991 39.069 0.922 RESID 8 (I): H 9.057 9.057 9.144 -0.087 RESID 9 (Y): N 128.834 128.834 127.703 1.131 RESID 9 (Y): HA 5.431 5.431 5.430 0.001 RESID 9 (Y): C 176.588 176.588 175.301 1.287 RESID 9 (Y): CA 57.313 57.313 56.367 0.946 RESID 9 (Y): CB 39.309 39.309 39.885 -0.576 RESID 9 (Y): H 9.251 9.251 9.113 0.138 RESID 10 (T): N 112.113 112.113 117.689 -5.576 RESID 10 (T): HA 5.199 5.199 4.606 0.593 RESID 10 (T): C 175.024 175.024 172.701 2.323 RESID 10 (T): CA 59.817 59.817 61.262 -1.445 RESID 10 (T): CB 72.322 72.322 69.913 2.409 RESID 10 (T): H 8.775 8.775 8.289 0.486 RESID 11 (T): N 104.134 104.134 115.367 -11.233 RESID 11 (T): HA 4.571 4.571 4.799 -0.228 RESID 11 (T): C 176.138 176.138 175.044 1.094 RESID 11 (T): CA 60.910 60.910 59.734 1.176 RESID 11 (T): CB 72.028 72.028 70.883 1.145 RESID 11 (T): H 7.089 7.089 7.667 -0.578 RESID 12 (S): N 115.485 115.485 116.569 -1.084 RESID 12 (S): HA 4.072 4.072 4.299 -0.227 RESID 12 (S): C 175.207 175.207 175.992 -0.785 RESID 12 (S): CA 61.033 61.033 59.436 1.597 RESID 12 (S): CB 63.240 63.240 63.046 0.194 RESID 12 (S): H 9.215 9.215 8.986 0.229 RESID 13 (W): N 116.393 116.393 117.180 -0.787 RESID 13 (W): HA 4.761 4.761 4.600 0.161 RESID 13 (W): C 175.922 175.922 175.275 0.647 RESID 13 (W): CA 54.108 54.108 56.010 -1.902 RESID 13 (W): CB 29.773 29.773 28.340 1.433 RESID 13 (W): H 6.934 6.934 7.692 -0.758 RESID 14 (C): N 125.897 125.897 121.779 4.118 RESID 14 (C): HA 4.230 4.230 4.350 -0.120 RESID 14 (C): C 178.318 178.318 176.563 1.755 RESID 14 (C): CA 60.580 60.580 60.252 0.328 RESID 14 (C): CB 30.472 30.472 26.862 3.610 RESID 14 (C): H 6.254 6.254 7.046 -0.792 RESID 15 (G): N 119.671 119.671 112.984 6.687 RESID 15 (G): C 176.991 176.991 175.125 1.866 RESID 15 (G): CA 47.401 47.401 46.794 0.607 RESID 15 (G): H 9.023 9.023 8.889 0.134 RESID 16 (Y): N 127.153 127.153 119.576 7.577 RESID 16 (Y): HA 4.251 4.251 4.593 -0.342 RESID 16 (Y): C 180.600 180.600 177.200 3.400 RESID 16 (Y): CA 61.912 61.912 58.228 3.684 RESID 16 (Y): CB 37.749 37.749 37.776 -0.027 RESID 16 (Y): H 9.567 9.567 7.801 1.766 RESID 17 (C): N 127.724 127.724 119.455 8.269 RESID 17 (C): HA 3.796 3.796 3.993 -0.197 RESID 17 (C): C 176.170 176.170 176.620 -0.450 RESID 17 (C): CA 64.998 64.998 62.993 2.005 RESID 17 (C): CB 28.616 28.616 27.034 1.582 RESID 17 (C): H 9.819 9.819 8.171 1.648 RESID 18 (L): N 120.018 120.018 119.977 0.041 RESID 18 (L): HA 3.956 3.956 4.166 -0.210 RESID 18 (L): C 179.462 179.462 178.609 0.853 RESID 18 (L): CA 58.651 58.651 57.125 1.526 RESID 18 (L): CB 41.547 41.547 41.219 0.328 RESID 18 (L): H 7.780 7.780 7.699 0.081 RESID 19 (R): N 119.445 119.445 120.593 -1.148 RESID 19 (R): HA 3.996 3.996 4.013 -0.017 RESID 19 (R): C 179.106 179.106 178.518 0.588 RESID 19 (R): CA 60.002 60.002 58.426 1.576 RESID 19 (R): CB 30.420 30.420 29.505 0.915 RESID 19 (R): H 8.115 8.115 7.855 0.260 RESID 20 (L): N 120.995 120.995 120.513 0.482 RESID 20 (L): HA 4.304 4.304 4.115 0.189 RESID 20 (L): C 178.174 178.174 178.305 -0.131 RESID 20 (L): CA 57.978 57.978 57.705 0.273 RESID 20 (L): CB 40.945 40.945 41.625 -0.680 RESID 20 (L): H 7.999 7.999 8.406 -0.407 RESID 21 (K): N 118.260 118.260 118.665 -0.405 RESID 21 (K): HA 3.338 3.338 3.687 -0.349 RESID 21 (K): C 179.192 179.192 179.161 0.031 RESID 21 (K): CA 61.415 61.415 59.038 2.377 RESID 21 (K): CB 31.791 31.791 31.402 0.389 RESID 21 (K): H 8.106 8.106 7.675 0.431 RESID 22 (T): N 115.320 115.320 111.093 4.227 RESID 22 (T): HA 3.906 3.906 3.918 -0.012 RESID 22 (T): C 176.569 176.569 176.241 0.328 RESID 22 (T): CA 66.851 66.851 66.075 0.776 RESID 22 (T): CB 68.873 68.873 68.472 0.401 RESID 22 (T): H 8.157 8.157 8.039 0.118 RESID 23 (A): N 125.271 125.271 123.887 1.384 RESID 23 (A): HA 4.304 4.304 4.161 0.143 RESID 23 (A): C 181.072 181.072 179.589 1.483 RESID 23 (A): CA 55.083 55.083 54.608 0.474 RESID 23 (A): CB 19.095 19.095 18.283 0.812 RESID 23 (A): H 7.956 7.956 7.527 0.429 RESID 24 (L): N 120.236 120.236 118.049 2.187 RESID 24 (L): HA 4.028 4.028 4.007 0.021 RESID 24 (L): C 179.677 179.677 179.418 0.259 RESID 24 (L): CA 58.881 58.881 57.711 1.171 RESID 24 (L): CB 40.004 40.004 41.699 -1.695 RESID 24 (L): H 8.943 8.943 7.543 1.400 RESID 25 (T): N 118.461 118.461 115.818 2.643 RESID 25 (T): HA 4.211 4.211 4.128 0.083 RESID 25 (T): C 178.558 178.558 176.961 1.597 RESID 25 (T): CA 67.151 67.151 66.805 0.346 RESID 25 (T): CB 68.653 68.653 68.346 0.307 RESID 25 (T): H 8.573 8.573 8.515 0.058 RESID 26 (A): N 126.132 126.132 123.978 2.154 RESID 26 (A): HA 4.189 4.189 4.227 -0.038 RESID 26 (A): C 178.576 178.576 178.331 0.245 RESID 26 (A): CA 55.161 55.161 54.614 0.547 RESID 26 (A): CB 17.902 17.902 18.156 -0.254 RESID 26 (A): H 8.356 8.356 7.987 0.369 RESID 27 (N): N 114.678 114.678 113.463 1.215 RESID 27 (N): HA 4.685 4.685 4.866 -0.181 RESID 27 (N): C 172.743 172.743 174.092 -1.349 RESID 27 (N): CA 53.767 53.767 52.814 0.953 RESID 27 (N): CB 40.638 40.638 39.689 0.949 RESID 27 (N): H 7.473 7.473 7.549 -0.076 RESID 28 (R): N 115.726 115.726 118.334 -2.608 RESID 28 (R): HA 3.950 3.950 3.925 0.025 RESID 28 (R): C 175.079 175.079 175.098 -0.019 RESID 28 (R): CA 57.092 57.092 56.812 0.280 RESID 28 (R): CB 26.396 26.396 27.484 -1.088 RESID 28 (R): H 8.164 8.164 7.663 0.501 RESID 29 (I): N 121.060 121.060 119.372 1.688 RESID 29 (I): HA 4.104 4.104 4.191 -0.087 RESID 29 (I): C 175.053 175.053 175.759 -0.706 RESID 29 (I): CA 60.615 60.615 60.895 -0.280 RESID 29 (I): CB 38.596 38.596 38.672 -0.076 RESID 29 (I): H 8.026 8.026 8.246 -0.220 RESID 30 (A): N 131.170 131.170 131.840 -0.670 RESID 30 (A): HA 4.180 4.180 4.310 -0.130 RESID 30 (A): C 176.389 176.389 175.998 0.391 RESID 30 (A): CA 51.873 51.873 51.931 -0.058 RESID 30 (A): CB 19.603 19.603 18.758 0.845 RESID 30 (A): H 8.330 8.330 8.578 -0.248 RESID 31 (Y): N 114.343 114.343 120.506 -6.163 RESID 31 (Y): HA 5.083 5.083 5.088 -0.005 RESID 31 (Y): C 173.462 173.462 174.336 -0.874 RESID 31 (Y): CA 55.514 55.514 54.567 0.947 RESID 31 (Y): CB 41.073 41.073 40.319 0.754 RESID 31 (Y): H 7.532 7.532 7.453 0.079 RESID 32 (D): N 121.053 121.053 118.963 2.090 RESID 32 (D): HA 4.929 4.929 4.911 0.018 RESID 32 (D): C 174.554 174.554 174.005 0.549 RESID 32 (D): CA 52.945 52.945 53.074 -0.129 RESID 32 (D): CB 42.657 42.657 44.140 -1.483 RESID 32 (D): H 8.475 8.475 8.703 -0.228 RESID 33 (E): N 125.205 125.205 122.801 2.404 RESID 33 (E): HA 5.169 5.169 5.254 -0.085 RESID 33 (E): C 175.104 175.104 174.826 0.278 RESID 33 (E): CA 54.565 54.565 54.555 0.010 RESID 33 (E): CB 32.354 32.354 33.377 -1.023 RESID 33 (E): H 8.856 8.856 8.608 0.248 RESID 34 (V): N 128.952 128.952 121.498 7.454 RESID 34 (V): HA 4.039 4.039 4.505 -0.466 RESID 34 (V): C 173.527 173.527 173.811 -0.284 RESID 34 (V): CA 61.477 61.477 60.154 1.323 RESID 34 (V): CB 34.258 34.258 35.132 -0.874 RESID 34 (V): H 8.765 8.765 8.587 0.178 RESID 35 (D): N 127.285 127.285 125.620 1.665 RESID 35 (D): HA 4.971 4.971 5.007 -0.036 RESID 35 (D): C 179.431 179.431 176.956 2.475 RESID 35 (D): CA 52.699 52.699 54.024 -1.325 RESID 35 (D): CB 41.969 41.969 42.137 -0.168 RESID 35 (D): H 8.406 8.406 8.451 -0.045 RESID 36 (I): N 120.558 120.558 118.635 1.923 RESID 36 (I): HA 4.344 4.344 4.328 0.016 RESID 36 (I): C 177.085 177.085 176.985 0.100 RESID 36 (I): CA 63.818 63.818 62.522 1.296 RESID 36 (I): CB 37.927 37.927 38.785 -0.858 RESID 36 (I): H 9.093 9.093 8.095 0.998 RESID 37 (E): N 121.671 121.671 120.024 1.647 RESID 37 (E): HA 4.150 4.150 4.129 0.021 RESID 37 (E): C 177.162 177.162 177.680 -0.518 RESID 37 (E): CA 58.350 58.350 58.873 -0.523 RESID 37 (E): CB 29.170 29.170 30.169 -0.999 RESID 37 (E): H 8.803 8.803 8.132 0.671 RESID 38 (H): N 114.690 114.690 114.568 0.122 RESID 38 (H): HA 4.873 4.873 4.682 0.191 RESID 38 (H): C 174.121 174.121 174.937 -0.816 RESID 38 (H): CA 55.160 55.160 56.739 -1.579 RESID 38 (H): CB 30.938 30.938 30.322 0.616 RESID 38 (H): H 7.718 7.718 8.940 -1.222 RESID 39 (N): N 118.085 118.085 119.029 -0.944 RESID 39 (N): HA 4.904 4.904 5.006 -0.102 RESID 39 (N): C 173.612 173.612 174.582 -0.970 RESID 39 (N): CA 52.688 52.688 52.317 0.371 RESID 39 (N): CB 39.540 39.540 39.256 0.284 RESID 39 (N): H 7.100 7.100 7.553 -0.453 RESID 40 (R): N 126.810 126.810 126.492 0.318 RESID 40 (R): HA 4.150 4.150 3.805 0.345 RESID 40 (R): C 178.335 178.335 177.515 0.820 RESID 40 (R): CA 59.428 59.428 61.095 -1.667 RESID 40 (R): CB 29.936 29.936 30.298 -0.362 RESID 40 (R): H 8.781 8.781 8.619 0.162 RESID 41 (A): N 122.220 122.220 121.192 1.028 RESID 41 (A): HA 4.215 4.215 4.117 0.098 RESID 41 (A): C 181.210 181.210 179.129 2.081 RESID 41 (A): CA 55.061 55.061 54.656 0.405 RESID 41 (A): CB 17.757 17.757 18.024 -0.267 RESID 41 (A): H 8.463 8.463 8.430 0.033 RESID 42 (A): N 122.574 122.574 121.295 1.279 RESID 42 (A): HA 4.237 4.237 3.878 0.359 RESID 42 (A): C 178.954 178.954 179.340 -0.386 RESID 42 (A): CA 54.451 54.451 54.589 -0.138 RESID 42 (A): CB 19.739 19.739 18.180 1.559 RESID 42 (A): H 7.991 7.991 7.491 0.500 RESID 43 (A): N 121.066 121.066 121.095 -0.029 RESID 43 (A): HA 3.808 3.808 3.924 -0.116 RESID 43 (A): C 180.048 180.048 179.278 0.770 RESID 43 (A): CA 56.153 56.153 55.123 1.030 RESID 43 (A): CB 17.981 17.981 18.339 -0.358 RESID 43 (A): H 8.138 8.138 8.216 -0.078 RESID 44 (E): N 117.302 117.302 119.580 -2.278 RESID 44 (E): HA 3.957 3.957 4.038 -0.081 RESID 44 (E): C 179.671 179.671 178.151 1.520 RESID 44 (E): CA 58.957 58.957 59.370 -0.413 RESID 44 (E): CB 29.128 29.128 29.834 -0.706 RESID 44 (E): H 8.232 8.232 8.560 -0.328 RESID 45 (F): N 122.365 122.365 120.524 1.841 RESID 45 (F): HA 4.232 4.232 4.212 0.020 RESID 45 (F): C 178.049 178.049 177.423 0.626 RESID 45 (F): CA 61.160 61.160 61.275 -0.115 RESID 45 (F): CB 38.182 38.182 39.114 -0.932 RESID 45 (F): H 8.084 8.084 7.993 0.091 RESID 46 (V): N 120.108 120.108 118.389 1.719 RESID 46 (V): HA 2.938 2.938 3.508 -0.570 RESID 46 (V): C 178.854 178.854 177.702 1.152 RESID 46 (V): CA 67.122 67.122 65.346 1.776 RESID 46 (V): CB 31.127 31.127 31.775 -0.648 RESID 46 (V): H 8.324 8.324 8.334 -0.010 RESID 47 (G): N 106.139 106.139 106.057 0.082 RESID 47 (G): C 176.669 176.669 174.889 1.780 RESID 47 (G): CA 46.679 46.679 46.505 0.174 RESID 47 (G): H 8.135 8.135 8.005 0.130 RESID 48 (S): N 118.815 118.815 115.042 3.773 RESID 48 (S): HA 4.197 4.197 4.325 -0.128 RESID 48 (S): C 176.535 176.535 175.567 0.968 RESID 48 (S): CA 61.406 61.406 60.783 0.623 RESID 48 (S): CB 62.702 62.702 64.160 -1.458 RESID 48 (S): H 8.007 8.007 7.458 0.549 RESID 49 (V): N 115.282 115.282 114.054 1.228 RESID 49 (V): HA 4.318 4.318 4.133 0.185 RESID 49 (V): C 175.840 175.840 174.531 1.309 RESID 49 (V): CA 62.180 62.180 60.424 1.756 RESID 49 (V): CB 31.266 31.266 31.272 -0.006 RESID 49 (V): H 7.032 7.032 7.183 -0.151 RESID 50 (N): N 119.756 119.756 119.864 -0.108 RESID 50 (N): HA 5.109 5.109 4.712 0.397 RESID 50 (N): C 176.413 176.413 176.411 0.002 RESID 50 (N): CA 53.474 53.474 53.532 -0.058 RESID 50 (N): CB 40.662 40.662 40.182 0.480 RESID 50 (N): H 7.365 7.365 7.239 0.126 RESID 51 (G): N 110.461 110.461 107.861 2.600 RESID 51 (G): C 174.958 174.958 174.100 0.858 RESID 51 (G): CA 47.509 47.509 44.826 2.683 RESID 51 (G): H 8.534 8.534 8.767 -0.233 RESID 52 (G): N 106.648 106.648 111.805 -5.157 RESID 52 (G): C 174.101 174.101 173.564 0.537 RESID 52 (G): CA 44.416 44.416 44.698 -0.282 RESID 52 (G): H 8.819 8.819 7.897 0.922 RESID 53 (N): N 119.237 119.237 121.769 -2.532 RESID 53 (N): HA 4.730 4.730 4.755 -0.025 RESID 53 (N): C 174.758 174.758 175.383 -0.625 RESID 53 (N): CA 52.637 52.637 52.199 0.438 RESID 53 (N): CB 40.147 40.147 40.232 -0.085 RESID 53 (N): H 7.337 7.337 8.499 -1.162 RESID 54 (R): N 124.880 124.880 118.450 6.430 RESID 54 (R): HA 4.113 4.113 4.371 -0.258 RESID 54 (R): C 174.761 174.761 175.891 -1.130 RESID 54 (R): CA 55.176 55.176 57.414 -2.238 RESID 54 (R): CB 27.519 27.519 29.475 -1.956 RESID 54 (R): H 8.773 8.773 8.661 0.112 RESID 55 (T): N 117.868 117.868 117.012 0.856 RESID 55 (T): HA 4.000 4.000 4.885 -0.885 RESID 55 (T): C 172.262 172.262 172.644 -0.382 RESID 55 (T): CA 63.305 63.305 62.924 0.381 RESID 55 (T): CB 69.241 69.241 70.823 -1.582 RESID 55 (T): H 6.979 6.979 9.818 -2.839 RESID 56 (V): N 117.571 117.571 120.502 -2.931 RESID 56 (V): HA 4.650 4.650 4.715 -0.065 RESID 56 (V): C 172.088 172.088 173.633 -1.545 RESID 56 (V): CA 57.163 57.163 57.745 -0.582 RESID 56 (V): CB 33.933 33.933 31.832 2.101 RESID 56 (V): H 8.042 8.042 8.456 -0.414 RESID 57 (P): HA 5.318 5.318 4.962 0.356 RESID 57 (P): C 177.528 177.528 176.256 1.272 RESID 57 (P): CA 61.782 61.782 62.505 -0.723 RESID 57 (P): CB 34.335 34.335 32.867 1.468 RESID 58 (T): N 121.164 121.164 116.460 4.704 RESID 58 (T): HA 5.042 5.042 4.900 0.142 RESID 58 (T): C 172.430 172.430 172.871 -0.441 RESID 58 (T): CA 63.593 63.593 61.614 1.979 RESID 58 (T): CB 71.690 71.690 72.334 -0.644 RESID 58 (T): H 8.288 8.288 8.507 -0.219 RESID 59 (V): N 127.110 127.110 126.333 0.777 RESID 59 (V): HA 4.928 4.928 4.478 0.450 RESID 59 (V): C 173.138 173.138 173.520 -0.382 RESID 59 (V): CA 60.487 60.487 60.095 0.392 RESID 59 (V): CB 33.914 33.914 34.218 -0.304 RESID 59 (V): H 9.379 9.379 8.622 0.757 RESID 60 (K): N 126.644 126.644 129.835 -3.191 RESID 60 (K): HA 5.361 5.361 5.152 0.209 RESID 60 (K): C 175.442 175.442 175.510 -0.068 RESID 60 (K): CA 54.646 54.646 53.967 0.679 RESID 60 (K): CB 37.493 37.493 33.971 3.522 RESID 60 (K): H 9.285 9.285 8.988 0.297 RESID 61 (F): N 126.808 126.808 123.922 2.886 RESID 61 (F): HA 4.732 4.732 4.570 0.162 RESID 61 (F): C 178.125 178.125 177.252 0.873 RESID 61 (F): CA 58.056 58.056 57.859 0.197 RESID 61 (F): CB 41.219 41.219 40.017 1.202 RESID 61 (F): H 9.044 9.044 9.251 -0.207 RESID 62 (A): N 123.447 123.447 123.724 -0.277 RESID 62 (A): HA 4.147 4.147 4.087 0.060 RESID 62 (A): C 177.730 177.730 177.672 0.058 RESID 62 (A): CA 54.923 54.923 54.684 0.239 RESID 62 (A): CB 19.249 19.249 18.380 0.869 RESID 62 (A): H 9.788 9.788 8.665 1.123 RESID 63 (D): N 113.469 113.469 114.170 -0.701 RESID 63 (D): HA 4.580 4.580 4.567 0.013 RESID 63 (D): C 177.033 177.033 177.717 -0.684 RESID 63 (D): CA 53.116 53.116 53.660 -0.544 RESID 63 (D): CB 40.037 40.037 40.874 -0.838 RESID 63 (D): H 7.663 7.663 8.164 -0.501 RESID 64 (G): N 109.384 109.384 109.129 0.255 RESID 64 (G): C 173.663 173.663 173.933 -0.270 RESID 64 (G): CA 45.324 45.324 45.145 0.179 RESID 64 (G): H 8.362 8.362 7.960 0.402 RESID 65 (S): N 117.882 117.882 116.647 1.235 RESID 65 (S): HA 4.562 4.562 4.686 -0.124 RESID 65 (S): C 173.569 173.569 173.738 -0.169 RESID 65 (S): CA 58.949 58.949 58.805 0.144 RESID 65 (S): CB 64.638 64.638 64.195 0.443 RESID 65 (S): H 8.283 8.283 8.301 -0.018 RESID 66 (T): N 106.791 106.791 114.698 -7.907 RESID 66 (T): HA 6.288 6.288 5.754 0.534 RESID 66 (T): C 175.785 175.785 174.420 1.365 RESID 66 (T): CA 59.427 59.427 60.496 -1.069 RESID 66 (T): CB 72.988 72.988 71.199 1.789 RESID 66 (T): H 8.226 8.226 8.235 -0.009 RESID 67 (L): N 117.788 117.788 126.619 -8.831 RESID 67 (L): HA 4.849 4.849 4.764 0.085 RESID 67 (L): C 175.963 175.963 176.418 -0.455 RESID 67 (L): CA 54.683 54.683 53.745 0.938 RESID 67 (L): CB 47.334 47.334 45.039 2.295 RESID 67 (L): H 8.773 8.773 8.791 -0.018 RESID 68 (T): N 120.907 120.907 118.773 2.134 RESID 68 (T): HA 4.564 4.564 4.198 0.366 RESID 68 (T): C 173.237 173.237 174.807 -1.570 RESID 68 (T): CA 62.985 62.985 63.373 -0.388 RESID 68 (T): CB 69.060 69.060 69.346 -0.286 RESID 68 (T): H 9.171 9.171 8.518 0.653 RESID 69 (N): N 123.642 123.642 124.234 -0.592 RESID 69 (N): HA 4.260 4.260 4.330 -0.070 RESID 69 (N): C 173.221 173.221 173.952 -0.731 RESID 69 (N): CA 53.660 53.660 53.337 0.323 RESID 69 (N): CB 38.251 38.251 38.174 0.077 RESID 69 (N): H 9.288 9.288 8.105 1.183 RESID 70 (P): HA 4.814 4.814 4.665 0.149 RESID 70 (P): C 176.468 176.468 175.431 1.037 RESID 70 (P): CA 62.766 62.766 61.759 1.007 RESID 70 (P): CB 32.409 32.409 33.903 -1.494 RESID 71 (S): N 114.367 114.367 112.003 2.364 RESID 71 (S): HA 4.623 4.623 4.660 -0.037 RESID 71 (S): C 176.365 176.365 175.949 0.416 RESID 71 (S): CA 56.490 56.490 56.646 -0.156 RESID 71 (S): CB 65.746 65.746 65.437 0.309 RESID 71 (S): H 8.746 8.746 8.034 0.712 RESID 72 (A): N 123.713 123.713 124.205 -0.492 RESID 72 (A): HA 3.761 3.761 4.125 -0.364 RESID 72 (A): C 179.541 179.541 179.400 0.141 RESID 72 (A): CA 55.904 55.904 55.587 0.317 RESID 72 (A): CB 17.982 17.982 18.557 -0.575 RESID 72 (A): H 9.318 9.318 8.657 0.661 RESID 73 (D): N 116.546 116.546 117.211 -0.665 RESID 73 (D): HA 4.334 4.334 4.381 -0.047 RESID 73 (D): C 179.269 179.269 178.204 1.065 RESID 73 (D): CA 57.578 57.578 57.357 0.221 RESID 73 (D): CB 40.305 40.305 40.424 -0.119 RESID 73 (D): H 8.247 8.247 8.734 -0.487 RESID 74 (E): N 122.270 122.270 118.965 3.305 RESID 74 (E): HA 4.015 4.015 4.119 -0.104 RESID 74 (E): C 180.037 180.037 179.005 1.032 RESID 74 (E): CA 59.188 59.188 59.305 -0.117 RESID 74 (E): CB 30.031 30.031 29.179 0.852 RESID 74 (E): H 7.879 7.879 8.589 -0.710 RESID 75 (V): N 120.570 120.570 117.006 3.564 RESID 75 (V): HA 3.677 3.677 4.028 -0.351 RESID 75 (V): C 177.019 177.019 177.789 -0.770 RESID 75 (V): CA 67.228 67.228 66.299 0.929 RESID 75 (V): CB 31.233 31.233 31.308 -0.076 RESID 75 (V): H 7.954 7.954 8.020 -0.066 RESID 76 (K): N 118.912 118.912 121.165 -2.253 RESID 76 (K): HA 3.836 3.836 3.998 -0.162 RESID 76 (K): C 178.149 178.149 178.748 -0.599 RESID 76 (K): CA 60.418 60.418 59.992 0.426 RESID 76 (K): CB 32.404 32.404 31.962 0.442 RESID 76 (K): H 8.363 8.363 8.339 0.024 RESID 77 (A): N 119.071 119.071 121.441 -2.370 RESID 77 (A): HA 4.072 4.072 4.064 0.008 RESID 77 (A): C 180.429 180.429 179.470 0.959 RESID 77 (A): CA 54.838 54.838 55.301 -0.463 RESID 77 (A): CB 18.161 18.161 18.096 0.065 RESID 77 (A): H 7.942 7.942 8.301 -0.359 RESID 78 (K): N 120.160 120.160 119.041 1.119 RESID 78 (K): HA 3.981 3.981 4.066 -0.085 RESID 78 (K): C 177.947 177.947 179.103 -1.156 RESID 78 (K): CA 58.049 58.049 58.580 -0.531 RESID 78 (K): CB 31.330 31.330 32.325 -0.995 RESID 78 (K): H 7.489 7.489 7.332 0.157 RESID 79 (L): N 118.876 118.876 122.659 -3.783 RESID 79 (L): HA 4.040 4.040 4.140 -0.100 RESID 79 (L): C 180.288 180.288 178.152 2.136 RESID 79 (L): CA 58.127 58.127 57.929 0.198 RESID 79 (L): CB 41.742 41.742 41.903 -0.161 RESID 79 (L): H 8.132 8.132 8.458 -0.326 RESID 80 (V): N 118.811 118.811 118.492 0.319 RESID 80 (V): HA 3.729 3.729 3.655 0.074 RESID 80 (V): C 178.410 178.410 177.354 1.056 RESID 80 (V): CA 65.941 65.941 66.427 -0.486 RESID 80 (V): CB 31.971 31.971 31.791 0.180 RESID 80 (V): H 7.879 7.879 8.491 -0.612 RESID 81 (K): N 121.302 121.302 118.119 3.183 RESID 81 (K): HA 4.080 4.080 4.224 -0.144 RESID 81 (K): C 179.478 179.478 177.829 1.649 RESID 81 (K): CA 58.974 58.974 58.579 0.395 RESID 81 (K): CB 32.512 32.512 32.484 0.028 RESID 81 (K): H 7.572 7.572 7.508 0.064 RESID 82 (I): N 117.470 117.470 119.365 -1.895 RESID 82 (I): HA 3.941 3.941 3.985 -0.044 RESID 82 (I): C 177.493 177.493 177.368 0.125 RESID 82 (I): CA 63.654 63.654 63.407 0.247 RESID 82 (I): CB 38.346 38.346 38.509 -0.163 RESID 82 (I): H 8.151 8.151 7.526 0.625 RESID 83 (A): N 123.344 123.344 119.761 3.583 RESID 83 (A): HA 4.272 4.272 4.464 -0.192 RESID 83 (A): C 179.129 179.129 178.339 0.790 RESID 83 (A): CA 53.934 53.934 52.286 1.648 RESID 83 (A): CB 18.724 18.724 20.033 -1.309 RESID 83 (A): H 7.857 7.857 8.046 -0.189 RESID 84 (G): N 105.945 105.945 108.012 -2.067 RESID 84 (G): C 174.789 174.789 174.895 -0.106 RESID 84 (G): CA 45.851 45.851 45.679 0.172 RESID 84 (G): H 8.013 8.013 7.900 0.113 RESID 85 (L): N 120.804 120.804 119.545 1.259 RESID 85 (L): HA 4.267 4.267 4.246 0.021 RESID 85 (L): C 177.621 177.621 177.399 0.222 RESID 85 (L): CA 55.529 55.529 56.609 -1.080 RESID 85 (L): CB 42.407 42.407 42.535 -0.128 RESID 85 (L): H 7.715 7.715 7.330 0.385 RESID 86 (E): N 120.463 120.463 118.636 1.827 RESID 86 (E): HA 4.150 4.150 4.339 -0.189 RESID 86 (E): C 176.358 176.358 175.421 0.937 RESID 86 (E): CA 56.941 56.941 56.031 0.910 RESID 86 (E): CB 30.177 30.177 28.258 1.919 RESID 86 (E): H 8.207 8.207 8.150 0.057 RESID 87 (H): N 119.416 119.416 125.156 -5.740 RESID 87 (H): HA 4.611 4.611 4.780 -0.169 RESID 87 (H): C 174.995 174.995 173.438 1.557 RESID 87 (H): CA 56.093 56.093 55.798 0.295 RESID 87 (H): CB 30.318 30.318 30.842 -0.524 RESID 87 (H): H 8.203 8.203 7.730 0.473 N HA C CA CB H RESID 3 (T): -2.150 -0.050 -0.416 -0.957 0.400 0.098 RESID 4 (A): 4.567 -0.406 1.212 0.600 -1.679 1.132 RESID 5 (A): -0.346 -0.070 -0.053 -1.015 -0.290 0.082 RESID 6 (L): 5.002 -0.161 0.746 1.194 1.055 -0.098 RESID 7 (T): 0.775 -0.159 -1.301 0.066 1.010 -0.599 RESID 8 (I): -2.807 0.499 -1.719 -1.716 0.922 -0.087 RESID 9 (Y): 1.131 0.001 1.287 0.946 -0.576 0.138 RESID 10 (T): -5.576 0.593 2.323 -1.445 2.409 0.486 RESID 11 (T): -11.233 -0.228 1.094 1.176 1.145 -0.578 RESID 12 (S): -1.084 -0.227 -0.785 1.597 0.194 0.229 RESID 13 (W): -0.787 0.161 0.647 -1.902 1.433 -0.758 RESID 14 (C): 4.118 -0.120 1.755 0.328 3.610 -0.792 RESID 15 (G): 6.687 ----- 1.866 0.607 ----- 0.134 RESID 16 (Y): 7.577 -0.342 3.400 3.684 -0.027 1.766 RESID 17 (C): 8.269 -0.197 -0.450 2.005 1.582 1.648 RESID 18 (L): 0.041 -0.210 0.853 1.526 0.328 0.081 RESID 19 (R): -1.148 -0.017 0.588 1.576 0.915 0.260 RESID 20 (L): 0.482 0.189 -0.131 0.273 -0.680 -0.407 RESID 21 (K): -0.405 -0.349 0.031 2.377 0.389 0.431 RESID 22 (T): 4.227 -0.012 0.328 0.776 0.401 0.118 RESID 23 (A): 1.384 0.143 1.483 0.474 0.812 0.429 RESID 24 (L): 2.187 0.021 0.259 1.171 -1.695 1.400 RESID 25 (T): 2.643 0.083 1.597 0.346 0.307 0.058 RESID 26 (A): 2.154 -0.038 0.245 0.547 -0.254 0.369 RESID 27 (N): 1.215 -0.181 -1.349 0.953 0.949 -0.076 RESID 28 (R): -2.608 0.025 -0.019 0.280 -1.088 0.501 RESID 29 (I): 1.688 -0.087 -0.706 -0.280 -0.076 -0.220 RESID 30 (A): -0.670 -0.130 0.391 -0.058 0.845 -0.248 RESID 31 (Y): -6.163 -0.005 -0.874 0.947 0.754 0.079 RESID 32 (D): 2.090 0.018 0.549 -0.129 -1.483 -0.228 RESID 33 (E): 2.404 -0.085 0.278 0.010 -1.023 0.248 RESID 34 (V): 7.454 -0.466 -0.284 1.323 -0.874 0.178 RESID 35 (D): 1.665 -0.036 2.475 -1.325 -0.168 -0.045 RESID 36 (I): 1.923 0.016 0.100 1.296 -0.858 0.998 RESID 37 (E): 1.647 0.021 -0.518 -0.523 -0.999 0.671 RESID 38 (H): 0.122 0.191 -0.816 -1.579 0.616 -1.222 RESID 39 (N): -0.944 -0.102 -0.970 0.371 0.284 -0.453 RESID 40 (R): 0.318 0.345 0.820 -1.667 -0.362 0.162 RESID 41 (A): 1.028 0.098 2.081 0.405 -0.267 0.033 RESID 42 (A): 1.279 0.359 -0.386 -0.138 1.559 0.500 RESID 43 (A): -0.029 -0.116 0.770 1.030 -0.358 -0.078 RESID 44 (E): -2.278 -0.081 1.520 -0.413 -0.706 -0.328 RESID 45 (F): 1.841 0.020 0.626 -0.115 -0.932 0.091 RESID 46 (V): 1.719 -0.570 1.152 1.776 -0.648 -0.010 RESID 47 (G): 0.082 ----- 1.780 0.174 ----- 0.130 RESID 48 (S): 3.773 -0.128 0.968 0.623 -1.458 0.549 RESID 49 (V): 1.228 0.185 1.309 1.756 -0.006 -0.151 RESID 50 (N): -0.108 0.397 0.002 -0.058 0.480 0.126 RESID 51 (G): 2.600 ----- 0.858 2.683 ----- -0.233 RESID 52 (G): -5.157 ----- 0.537 -0.282 ----- 0.922 RESID 53 (N): -2.532 -0.025 -0.625 0.438 -0.085 -1.162 RESID 54 (R): 6.430 -0.258 -1.130 -2.238 -1.956 0.112 RESID 55 (T): 0.856 -0.885 -0.382 0.381 -1.582 -2.839 RESID 56 (V): -2.931 -0.065 -1.545 -0.582 2.101 -0.414 RESID 57 (P): ----- 0.356 1.272 -0.723 1.468 ----- RESID 58 (T): 4.704 0.142 -0.441 1.979 -0.644 -0.219 RESID 59 (V): 0.777 0.450 -0.382 0.392 -0.304 0.757 RESID 60 (K): -3.191 0.209 -0.068 0.679 3.522 0.297 RESID 61 (F): 2.886 0.162 0.873 0.197 1.202 -0.207 RESID 62 (A): -0.277 0.060 0.058 0.239 0.869 1.123 RESID 63 (D): -0.701 0.013 -0.684 -0.544 -0.838 -0.501 RESID 64 (G): 0.255 ----- -0.270 0.179 ----- 0.402 RESID 65 (S): 1.235 -0.124 -0.169 0.144 0.443 -0.018 RESID 66 (T): -7.907 0.534 1.365 -1.069 1.789 -0.009 RESID 67 (L): -8.831 0.085 -0.455 0.938 2.295 -0.018 RESID 68 (T): 2.134 0.366 -1.570 -0.388 -0.286 0.653 RESID 69 (N): -0.592 -0.070 -0.731 0.323 0.077 1.183 RESID 70 (P): ----- 0.149 1.037 1.007 -1.494 ----- RESID 71 (S): 2.364 -0.037 0.416 -0.156 0.309 0.712 RESID 72 (A): -0.492 -0.364 0.141 0.317 -0.575 0.661 RESID 73 (D): -0.665 -0.047 1.065 0.221 -0.119 -0.487 RESID 74 (E): 3.305 -0.104 1.032 -0.117 0.852 -0.710 RESID 75 (V): 3.564 -0.351 -0.770 0.929 -0.076 -0.066 RESID 76 (K): -2.253 -0.162 -0.599 0.426 0.442 0.024 RESID 77 (A): -2.370 0.008 0.959 -0.463 0.065 -0.359 RESID 78 (K): 1.119 -0.085 -1.156 -0.531 -0.995 0.157 RESID 79 (L): -3.783 -0.100 2.136 0.198 -0.161 -0.326 RESID 80 (V): 0.319 0.074 1.056 -0.486 0.180 -0.612 RESID 81 (K): 3.183 -0.144 1.649 0.395 0.028 0.064 RESID 82 (I): -1.895 -0.044 0.125 0.247 -0.163 0.625 RESID 83 (A): 3.583 -0.192 0.790 1.648 -1.309 -0.189 RESID 84 (G): -2.067 ----- -0.106 0.172 ----- 0.113 RESID 85 (L): 1.259 0.021 0.222 -1.080 -0.128 0.385 RESID 86 (E): 1.827 -0.189 0.937 0.910 1.919 0.057 RESID 87 (H): -5.740 -0.169 1.557 0.295 -0.524 0.473 DATA CS_STAT_INFO N RMS: 3.479 ppm Count: 83 Average Difference: -0.427 +/- 3.474 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 92 Average Difference: 0.008 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 1.081 ppm Count: 86 Average Difference: -0.361 +/- 1.025 ppm DATA CS_STAT_INFO CA RMS: 1.069 ppm Count: 86 Average Difference: -0.296 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 1.129 ppm Count: 80 Average Difference: -0.166 +/- 1.124 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 83 Average Difference: -0.086 +/- 0.642 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.201 4.201 4.437 -0.236 RESID 2 (V): C 175.807 175.807 174.959 0.848 RESID 2 (V): CA 62.405 62.405 62.657 -0.252 RESID 2 (V): CB 32.771 32.771 32.297 0.474 RESID 3 (T): N 119.400 119.400 121.752 -2.352 RESID 3 (T): HA 4.264 4.264 4.305 -0.041 RESID 3 (T): C 173.768 173.768 174.092 -0.324 RESID 3 (T): CA 61.695 61.695 61.871 -0.176 RESID 3 (T): CB 69.866 69.866 69.189 0.677 RESID 3 (T): H 8.275 8.275 8.919 -0.644 RESID 4 (A): N 126.744 126.744 121.397 5.347 RESID 4 (A): HA 4.186 4.186 4.544 -0.358 RESID 4 (A): C 177.004 177.004 175.229 1.775 RESID 4 (A): CA 52.136 52.136 51.256 0.880 RESID 4 (A): CB 19.538 19.538 21.725 -2.187 RESID 4 (A): H 8.389 8.389 7.244 1.145 RESID 5 (A): N 123.625 123.625 121.035 2.590 RESID 5 (A): HA 4.265 4.265 4.695 -0.430 RESID 5 (A): C 176.349 176.349 175.987 0.362 RESID 5 (A): CA 52.924 52.924 53.222 -0.298 RESID 5 (A): CB 19.433 19.433 20.450 -1.017 RESID 5 (A): H 8.401 8.401 9.144 -0.743 RESID 6 (L): N 116.180 116.180 110.830 5.350 RESID 6 (L): HA 4.619 4.619 5.235 -0.616 RESID 6 (L): C 175.053 175.053 174.793 0.260 RESID 6 (L): CA 54.302 54.302 53.326 0.976 RESID 6 (L): CB 44.422 44.422 44.698 -0.276 RESID 6 (L): H 7.503 7.503 7.355 0.148 RESID 7 (T): N 119.912 119.912 119.356 0.556 RESID 7 (T): HA 4.919 4.919 4.842 0.077 RESID 7 (T): C 172.579 172.579 174.031 -1.452 RESID 7 (T): CA 61.651 61.651 61.714 -0.063 RESID 7 (T): CB 70.791 70.791 69.424 1.367 RESID 7 (T): H 8.274 8.274 8.992 -0.718 RESID 8 (I): N 124.516 124.516 127.834 -3.318 RESID 8 (I): HA 4.657 4.657 4.229 0.428 RESID 8 (I): C 172.580 172.580 174.323 -1.743 RESID 8 (I): CA 59.183 59.183 61.013 -1.830 RESID 8 (I): CB 39.991 39.991 39.023 0.968 RESID 8 (I): H 9.057 9.057 9.045 0.012 RESID 9 (Y): N 128.834 128.834 127.170 1.664 RESID 9 (Y): HA 5.431 5.431 5.365 0.066 RESID 9 (Y): C 176.588 176.588 175.163 1.425 RESID 9 (Y): CA 57.313 57.313 56.665 0.648 RESID 9 (Y): CB 39.309 39.309 39.721 -0.412 RESID 9 (Y): H 9.251 9.251 9.150 0.101 RESID 10 (T): N 112.113 112.113 117.202 -5.089 RESID 10 (T): HA 5.199 5.199 4.577 0.622 RESID 10 (T): C 175.024 175.024 172.787 2.237 RESID 10 (T): CA 59.817 59.817 61.093 -1.276 RESID 10 (T): CB 72.322 72.322 70.485 1.837 RESID 10 (T): H 8.775 8.775 8.387 0.388 RESID 11 (T): N 104.134 104.134 116.258 -12.124 RESID 11 (T): HA 4.571 4.571 4.819 -0.248 RESID 11 (T): C 176.138 176.138 174.847 1.291 RESID 11 (T): CA 60.910 60.910 61.354 -0.444 RESID 11 (T): CB 72.028 72.028 71.948 0.080 RESID 11 (T): H 7.089 7.089 7.952 -0.863 RESID 12 (S): N 115.485 115.485 118.575 -3.090 RESID 12 (S): HA 4.072 4.072 4.165 -0.093 RESID 12 (S): C 175.207 175.207 176.190 -0.983 RESID 12 (S): CA 61.033 61.033 61.496 -0.463 RESID 12 (S): CB 63.240 63.240 63.218 0.022 RESID 12 (S): H 9.215 9.215 8.898 0.317 RESID 13 (W): N 116.393 116.393 119.558 -3.165 RESID 13 (W): HA 4.761 4.761 4.546 0.215 RESID 13 (W): C 175.922 175.922 175.754 0.168 RESID 13 (W): CA 54.108 54.108 56.571 -2.463 RESID 13 (W): CB 29.773 29.773 28.618 1.155 RESID 13 (W): H 6.934 6.934 7.663 -0.729 RESID 14 (C): N 125.897 125.897 120.588 5.309 RESID 14 (C): HA 4.230 4.230 4.327 -0.097 RESID 14 (C): C 178.318 178.318 176.877 1.441 RESID 14 (C): CA 60.580 60.580 59.965 0.615 RESID 14 (C): CB 30.472 30.472 28.503 1.968 RESID 14 (C): H 6.254 6.254 7.455 -1.201 RESID 15 (G): N 119.671 119.671 111.990 7.681 RESID 15 (G): C 176.991 176.991 175.715 1.276 RESID 15 (G): CA 47.401 47.401 46.764 0.637 RESID 15 (G): H 9.023 9.023 8.912 0.111 RESID 16 (Y): N 127.153 127.153 119.427 7.726 RESID 16 (Y): HA 4.251 4.251 4.487 -0.236 RESID 16 (Y): C 180.600 180.600 177.089 3.511 RESID 16 (Y): CA 61.912 61.912 57.347 4.565 RESID 16 (Y): CB 37.749 37.749 37.334 0.415 RESID 16 (Y): H 9.567 9.567 7.803 1.764 RESID 17 (C): N 127.724 127.724 118.510 9.214 RESID 17 (C): HA 3.796 3.796 3.957 -0.161 RESID 17 (C): C 176.170 176.170 176.242 -0.072 RESID 17 (C): CA 64.998 64.998 62.724 2.274 RESID 17 (C): CB 28.616 28.616 27.218 1.398 RESID 17 (C): H 9.819 9.819 7.344 2.475 RESID 18 (L): N 120.018 120.018 121.381 -1.363 RESID 18 (L): HA 3.956 3.956 4.279 -0.323 RESID 18 (L): C 179.462 179.462 178.591 0.871 RESID 18 (L): CA 58.651 58.651 56.168 2.483 RESID 18 (L): CB 41.547 41.547 41.037 0.510 RESID 18 (L): H 7.780 7.780 8.314 -0.534 RESID 19 (R): N 119.445 119.445 120.932 -1.487 RESID 19 (R): HA 3.996 3.996 4.061 -0.065 RESID 19 (R): C 179.106 179.106 178.383 0.723 RESID 19 (R): CA 60.002 60.002 58.685 1.317 RESID 19 (R): CB 30.420 30.420 29.587 0.834 RESID 19 (R): H 8.115 8.115 7.902 0.213 RESID 20 (L): N 120.995 120.995 120.532 0.463 RESID 20 (L): HA 4.304 4.304 4.086 0.218 RESID 20 (L): C 178.174 178.174 178.217 -0.043 RESID 20 (L): CA 57.978 57.978 57.862 0.116 RESID 20 (L): CB 40.945 40.945 41.582 -0.637 RESID 20 (L): H 7.999 7.999 8.696 -0.697 RESID 21 (K): N 118.260 118.260 118.998 -0.738 RESID 21 (K): HA 3.338 3.338 3.789 -0.451 RESID 21 (K): C 179.192 179.192 179.618 -0.426 RESID 21 (K): CA 61.415 61.415 59.240 2.175 RESID 21 (K): CB 31.791 31.791 31.400 0.391 RESID 21 (K): H 8.106 8.106 7.619 0.487 RESID 22 (T): N 115.320 115.320 116.712 -1.392 RESID 22 (T): HA 3.906 3.906 3.951 -0.045 RESID 22 (T): C 176.569 176.569 176.211 0.358 RESID 22 (T): CA 66.851 66.851 67.026 -0.175 RESID 22 (T): CB 68.873 68.873 68.681 0.192 RESID 22 (T): H 8.157 8.157 8.434 -0.277 RESID 23 (A): N 125.271 125.271 124.407 0.864 RESID 23 (A): HA 4.304 4.304 4.063 0.241 RESID 23 (A): C 181.072 181.072 179.745 1.327 RESID 23 (A): CA 55.083 55.083 55.216 -0.133 RESID 23 (A): CB 19.095 19.095 18.143 0.952 RESID 23 (A): H 7.956 7.956 7.986 -0.030 RESID 24 (L): N 120.236 120.236 117.429 2.807 RESID 24 (L): HA 4.028 4.028 3.999 0.029 RESID 24 (L): C 179.677 179.677 179.507 0.170 RESID 24 (L): CA 58.881 58.881 57.739 1.141 RESID 24 (L): CB 40.004 40.004 41.763 -1.759 RESID 24 (L): H 8.943 8.943 8.189 0.754 RESID 25 (T): N 118.461 118.461 116.164 2.297 RESID 25 (T): HA 4.211 4.211 4.117 0.094 RESID 25 (T): C 178.558 178.558 177.004 1.554 RESID 25 (T): CA 67.151 67.151 66.750 0.401 RESID 25 (T): CB 68.653 68.653 68.515 0.138 RESID 25 (T): H 8.573 8.573 8.367 0.206 RESID 26 (A): N 126.132 126.132 123.587 2.545 RESID 26 (A): HA 4.189 4.189 4.224 -0.035 RESID 26 (A): C 178.576 178.576 178.349 0.227 RESID 26 (A): CA 55.161 55.161 54.450 0.711 RESID 26 (A): CB 17.902 17.902 18.356 -0.454 RESID 26 (A): H 8.356 8.356 8.210 0.146 RESID 27 (N): N 114.678 114.678 116.120 -1.442 RESID 27 (N): HA 4.685 4.685 4.830 -0.145 RESID 27 (N): C 172.743 172.743 174.436 -1.693 RESID 27 (N): CA 53.767 53.767 52.889 0.878 RESID 27 (N): CB 40.638 40.638 39.038 1.600 RESID 27 (N): H 7.473 7.473 7.532 -0.059 RESID 28 (R): N 115.726 115.726 115.093 0.633 RESID 28 (R): HA 3.950 3.950 3.943 0.007 RESID 28 (R): C 175.079 175.079 174.941 0.138 RESID 28 (R): CA 57.092 57.092 57.151 -0.059 RESID 28 (R): CB 26.396 26.396 26.972 -0.576 RESID 28 (R): H 8.164 8.164 7.489 0.675 RESID 29 (I): N 121.060 121.060 120.351 0.709 RESID 29 (I): HA 4.104 4.104 4.283 -0.179 RESID 29 (I): C 175.053 175.053 174.975 0.078 RESID 29 (I): CA 60.615 60.615 60.017 0.598 RESID 29 (I): CB 38.596 38.596 39.201 -0.605 RESID 29 (I): H 8.026 8.026 8.301 -0.275 RESID 30 (A): N 131.170 131.170 131.459 -0.289 RESID 30 (A): HA 4.180 4.180 4.270 -0.090 RESID 30 (A): C 176.389 176.389 176.024 0.365 RESID 30 (A): CA 51.873 51.873 52.218 -0.345 RESID 30 (A): CB 19.603 19.603 19.351 0.252 RESID 30 (A): H 8.330 8.330 8.479 -0.149 RESID 31 (Y): N 114.343 114.343 120.411 -6.068 RESID 31 (Y): HA 5.083 5.083 4.683 0.400 RESID 31 (Y): C 173.462 173.462 173.669 -0.207 RESID 31 (Y): CA 55.514 55.514 55.864 -0.350 RESID 31 (Y): CB 41.073 41.073 40.720 0.353 RESID 31 (Y): H 7.532 7.532 7.708 -0.176 RESID 32 (D): N 121.053 121.053 122.258 -1.205 RESID 32 (D): HA 4.929 4.929 4.988 -0.059 RESID 32 (D): C 174.554 174.554 174.909 -0.355 RESID 32 (D): CA 52.945 52.945 53.744 -0.799 RESID 32 (D): CB 42.657 42.657 44.474 -1.817 RESID 32 (D): H 8.475 8.475 8.934 -0.459 RESID 33 (E): N 125.205 125.205 120.852 4.353 RESID 33 (E): HA 5.169 5.169 5.073 0.096 RESID 33 (E): C 175.104 175.104 174.735 0.369 RESID 33 (E): CA 54.565 54.565 54.810 -0.246 RESID 33 (E): CB 32.354 32.354 32.231 0.123 RESID 33 (E): H 8.856 8.856 8.563 0.293 RESID 34 (V): N 128.952 128.952 120.863 8.089 RESID 34 (V): HA 4.039 4.039 4.393 -0.354 RESID 34 (V): C 173.527 173.527 173.743 -0.216 RESID 34 (V): CA 61.477 61.477 60.318 1.159 RESID 34 (V): CB 34.258 34.258 35.807 -1.549 RESID 34 (V): H 8.765 8.765 8.421 0.344 RESID 35 (D): N 127.285 127.285 125.136 2.149 RESID 35 (D): HA 4.971 4.971 4.810 0.161 RESID 35 (D): C 179.431 179.431 176.913 2.518 RESID 35 (D): CA 52.699 52.699 53.877 -1.178 RESID 35 (D): CB 41.969 41.969 42.115 -0.146 RESID 35 (D): H 8.406 8.406 8.416 -0.010 RESID 36 (I): N 120.558 120.558 119.037 1.521 RESID 36 (I): HA 4.344 4.344 4.472 -0.128 RESID 36 (I): C 177.085 177.085 178.000 -0.915 RESID 36 (I): CA 63.818 63.818 62.819 0.999 RESID 36 (I): CB 37.927 37.927 38.840 -0.914 RESID 36 (I): H 9.093 9.093 8.336 0.757 RESID 37 (E): N 121.671 121.671 122.117 -0.446 RESID 37 (E): HA 4.150 4.150 4.130 0.020 RESID 37 (E): C 177.162 177.162 177.949 -0.787 RESID 37 (E): CA 58.350 58.350 59.099 -0.749 RESID 37 (E): CB 29.170 29.170 29.828 -0.657 RESID 37 (E): H 8.803 8.803 8.723 0.080 RESID 38 (H): N 114.690 114.690 114.150 0.540 RESID 38 (H): HA 4.873 4.873 4.710 0.163 RESID 38 (H): C 174.121 174.121 174.833 -0.712 RESID 38 (H): CA 55.160 55.160 56.106 -0.946 RESID 38 (H): CB 30.938 30.938 30.202 0.736 RESID 38 (H): H 7.718 7.718 8.828 -1.110 RESID 39 (N): N 118.085 118.085 119.246 -1.161 RESID 39 (N): HA 4.904 4.904 5.014 -0.110 RESID 39 (N): C 173.612 173.612 174.555 -0.943 RESID 39 (N): CA 52.688 52.688 52.525 0.163 RESID 39 (N): CB 39.540 39.540 39.307 0.233 RESID 39 (N): H 7.100 7.100 7.554 -0.454 RESID 40 (R): N 126.810 126.810 126.294 0.516 RESID 40 (R): HA 4.150 4.150 3.885 0.265 RESID 40 (R): C 178.335 178.335 177.515 0.820 RESID 40 (R): CA 59.428 59.428 60.997 -1.569 RESID 40 (R): CB 29.936 29.936 30.349 -0.413 RESID 40 (R): H 8.781 8.781 8.645 0.136 RESID 41 (A): N 122.220 122.220 119.570 2.650 RESID 41 (A): HA 4.215 4.215 4.188 0.027 RESID 41 (A): C 181.210 181.210 178.630 2.580 RESID 41 (A): CA 55.061 55.061 54.263 0.798 RESID 41 (A): CB 17.757 17.757 18.164 -0.407 RESID 41 (A): H 8.463 8.463 8.555 -0.092 RESID 42 (A): N 122.574 122.574 121.157 1.417 RESID 42 (A): HA 4.237 4.237 4.217 0.020 RESID 42 (A): C 178.954 178.954 179.305 -0.351 RESID 42 (A): CA 54.451 54.451 54.307 0.144 RESID 42 (A): CB 19.739 19.739 19.113 0.625 RESID 42 (A): H 7.991 7.991 7.511 0.480 RESID 43 (A): N 121.066 121.066 122.089 -1.023 RESID 43 (A): HA 3.808 3.808 4.046 -0.238 RESID 43 (A): C 180.048 180.048 179.589 0.459 RESID 43 (A): CA 56.153 56.153 55.368 0.785 RESID 43 (A): CB 17.981 17.981 18.291 -0.310 RESID 43 (A): H 8.138 8.138 8.666 -0.528 RESID 44 (E): N 117.302 117.302 118.841 -1.539 RESID 44 (E): HA 3.957 3.957 4.023 -0.066 RESID 44 (E): C 179.671 179.671 178.194 1.477 RESID 44 (E): CA 58.957 58.957 59.479 -0.522 RESID 44 (E): CB 29.128 29.128 29.788 -0.660 RESID 44 (E): H 8.232 8.232 8.798 -0.566 RESID 45 (F): N 122.365 122.365 120.476 1.889 RESID 45 (F): HA 4.232 4.232 4.200 0.032 RESID 45 (F): C 178.049 178.049 177.194 0.855 RESID 45 (F): CA 61.160 61.160 60.997 0.163 RESID 45 (F): CB 38.182 38.182 38.977 -0.795 RESID 45 (F): H 8.084 8.084 7.457 0.627 RESID 46 (V): N 120.108 120.108 118.308 1.800 RESID 46 (V): HA 2.938 2.938 3.417 -0.479 RESID 46 (V): C 178.854 178.854 178.069 0.785 RESID 46 (V): CA 67.122 67.122 65.672 1.450 RESID 46 (V): CB 31.127 31.127 31.436 -0.309 RESID 46 (V): H 8.324 8.324 8.397 -0.073 RESID 47 (G): N 106.139 106.139 106.015 0.124 RESID 47 (G): C 176.669 176.669 175.179 1.490 RESID 47 (G): CA 46.679 46.679 46.802 -0.123 RESID 47 (G): H 8.135 8.135 8.294 -0.159 RESID 48 (S): N 118.815 118.815 115.888 2.927 RESID 48 (S): HA 4.197 4.197 4.309 -0.112 RESID 48 (S): C 176.535 176.535 175.590 0.945 RESID 48 (S): CA 61.406 61.406 61.036 0.370 RESID 48 (S): CB 62.702 62.702 63.822 -1.120 RESID 48 (S): H 8.007 8.007 7.415 0.592 RESID 49 (V): N 115.282 115.282 114.079 1.203 RESID 49 (V): HA 4.318 4.318 4.021 0.297 RESID 49 (V): C 175.840 175.840 174.282 1.558 RESID 49 (V): CA 62.180 62.180 60.817 1.363 RESID 49 (V): CB 31.266 31.266 31.527 -0.261 RESID 49 (V): H 7.032 7.032 7.407 -0.375 RESID 50 (N): N 119.756 119.756 118.711 1.045 RESID 50 (N): HA 5.109 5.109 4.662 0.447 RESID 50 (N): C 176.413 176.413 175.991 0.422 RESID 50 (N): CA 53.474 53.474 53.340 0.134 RESID 50 (N): CB 40.662 40.662 40.285 0.377 RESID 50 (N): H 7.365 7.365 7.168 0.197 RESID 51 (G): N 110.461 110.461 107.066 3.395 RESID 51 (G): C 174.958 174.958 174.869 0.089 RESID 51 (G): CA 47.509 47.509 45.206 2.303 RESID 51 (G): H 8.534 8.534 8.782 -0.248 RESID 52 (G): N 106.648 106.648 115.524 -8.876 RESID 52 (G): C 174.101 174.101 173.703 0.398 RESID 52 (G): CA 44.416 44.416 45.256 -0.840 RESID 52 (G): H 8.819 8.819 8.154 0.665 RESID 53 (N): N 119.237 119.237 120.060 -0.823 RESID 53 (N): HA 4.730 4.730 4.855 -0.125 RESID 53 (N): C 174.758 174.758 173.952 0.806 RESID 53 (N): CA 52.637 52.637 51.627 1.010 RESID 53 (N): CB 40.147 40.147 40.340 -0.193 RESID 53 (N): H 7.337 7.337 7.952 -0.615 RESID 54 (R): N 124.880 124.880 118.943 5.937 RESID 54 (R): HA 4.113 4.113 4.435 -0.322 RESID 54 (R): C 174.761 174.761 175.594 -0.833 RESID 54 (R): CA 55.176 55.176 56.988 -1.812 RESID 54 (R): CB 27.519 27.519 28.992 -1.473 RESID 54 (R): H 8.773 8.773 8.670 0.103 RESID 55 (T): N 117.868 117.868 117.734 0.134 RESID 55 (T): HA 4.000 4.000 4.870 -0.870 RESID 55 (T): C 172.262 172.262 172.993 -0.731 RESID 55 (T): CA 63.305 63.305 62.577 0.728 RESID 55 (T): CB 69.241 69.241 70.814 -1.573 RESID 55 (T): H 6.979 6.979 9.930 -2.951 RESID 56 (V): N 117.571 117.571 120.435 -2.864 RESID 56 (V): HA 4.650 4.650 4.652 -0.002 RESID 56 (V): C 172.088 172.088 173.617 -1.529 RESID 56 (V): CA 57.163 57.163 58.015 -0.852 RESID 56 (V): CB 33.933 33.933 32.413 1.520 RESID 56 (V): H 8.042 8.042 8.730 -0.688 RESID 57 (P): HA 5.318 5.318 5.035 0.283 RESID 57 (P): C 177.528 177.528 176.767 0.761 RESID 57 (P): CA 61.782 61.782 62.810 -1.028 RESID 57 (P): CB 34.335 34.335 32.120 2.215 RESID 58 (T): N 121.164 121.164 117.678 3.486 RESID 58 (T): HA 5.042 5.042 4.929 0.113 RESID 58 (T): C 172.430 172.430 172.819 -0.389 RESID 58 (T): CA 63.593 63.593 61.598 1.995 RESID 58 (T): CB 71.690 71.690 72.532 -0.842 RESID 58 (T): H 8.288 8.288 8.380 -0.092 RESID 59 (V): N 127.110 127.110 123.911 3.199 RESID 59 (V): HA 4.928 4.928 5.056 -0.128 RESID 59 (V): C 173.138 173.138 173.413 -0.275 RESID 59 (V): CA 60.487 60.487 59.429 1.058 RESID 59 (V): CB 33.914 33.914 34.878 -0.964 RESID 59 (V): H 9.379 9.379 8.361 1.018 RESID 60 (K): N 126.644 126.644 129.253 -2.609 RESID 60 (K): HA 5.361 5.361 5.296 0.065 RESID 60 (K): C 175.442 175.442 175.415 0.027 RESID 60 (K): CA 54.646 54.646 54.483 0.163 RESID 60 (K): CB 37.493 37.493 35.378 2.115 RESID 60 (K): H 9.285 9.285 8.929 0.356 RESID 61 (F): N 126.808 126.808 123.294 3.514 RESID 61 (F): HA 4.732 4.732 5.013 -0.281 RESID 61 (F): C 178.125 178.125 177.361 0.764 RESID 61 (F): CA 58.056 58.056 57.366 0.690 RESID 61 (F): CB 41.219 41.219 41.056 0.163 RESID 61 (F): H 9.044 9.044 9.533 -0.489 RESID 62 (A): N 123.447 123.447 124.044 -0.597 RESID 62 (A): HA 4.147 4.147 4.127 0.020 RESID 62 (A): C 177.730 177.730 177.687 0.043 RESID 62 (A): CA 54.923 54.923 54.783 0.140 RESID 62 (A): CB 19.249 19.249 18.438 0.811 RESID 62 (A): H 9.788 9.788 8.434 1.354 RESID 63 (D): N 113.469 113.469 115.668 -2.199 RESID 63 (D): HA 4.580 4.580 4.598 -0.018 RESID 63 (D): C 177.033 177.033 177.297 -0.264 RESID 63 (D): CA 53.116 53.116 53.752 -0.636 RESID 63 (D): CB 40.037 40.037 40.820 -0.783 RESID 63 (D): H 7.663 7.663 8.073 -0.410 RESID 64 (G): N 109.384 109.384 109.058 0.326 RESID 64 (G): C 173.663 173.663 173.588 0.075 RESID 64 (G): CA 45.324 45.324 45.105 0.220 RESID 64 (G): H 8.362 8.362 8.165 0.197 RESID 65 (S): N 117.882 117.882 114.066 3.816 RESID 65 (S): HA 4.562 4.562 4.840 -0.278 RESID 65 (S): C 173.569 173.569 173.974 -0.405 RESID 65 (S): CA 58.949 58.949 57.678 1.272 RESID 65 (S): CB 64.638 64.638 65.237 -0.599 RESID 65 (S): H 8.283 8.283 7.944 0.339 RESID 66 (T): N 106.791 106.791 113.923 -7.132 RESID 66 (T): HA 6.288 6.288 5.724 0.564 RESID 66 (T): C 175.785 175.785 174.242 1.543 RESID 66 (T): CA 59.427 59.427 60.437 -1.010 RESID 66 (T): CB 72.988 72.988 71.351 1.637 RESID 66 (T): H 8.226 8.226 8.460 -0.234 RESID 67 (L): N 117.788 117.788 124.298 -6.510 RESID 67 (L): HA 4.849 4.849 4.738 0.111 RESID 67 (L): C 175.963 175.963 176.084 -0.121 RESID 67 (L): CA 54.683 54.683 53.977 0.706 RESID 67 (L): CB 47.334 47.334 45.353 1.981 RESID 67 (L): H 8.773 8.773 8.762 0.011 RESID 68 (T): N 120.907 120.907 119.038 1.869 RESID 68 (T): HA 4.564 4.564 4.149 0.415 RESID 68 (T): C 173.237 173.237 174.730 -1.493 RESID 68 (T): CA 62.985 62.985 63.073 -0.088 RESID 68 (T): CB 69.060 69.060 69.282 -0.222 RESID 68 (T): H 9.171 9.171 8.544 0.627 RESID 69 (N): N 123.642 123.642 125.061 -1.419 RESID 69 (N): HA 4.260 4.260 4.302 -0.042 RESID 69 (N): C 173.221 173.221 173.856 -0.635 RESID 69 (N): CA 53.660 53.660 53.393 0.267 RESID 69 (N): CB 38.251 38.251 38.570 -0.319 RESID 69 (N): H 9.288 9.288 8.194 1.094 RESID 70 (P): HA 4.814 4.814 4.742 0.072 RESID 70 (P): C 176.468 176.468 175.621 0.847 RESID 70 (P): CA 62.766 62.766 61.891 0.875 RESID 70 (P): CB 32.409 32.409 33.530 -1.121 RESID 71 (S): N 114.367 114.367 113.740 0.627 RESID 71 (S): HA 4.623 4.623 4.547 0.076 RESID 71 (S): C 176.365 176.365 175.905 0.460 RESID 71 (S): CA 56.490 56.490 56.963 -0.473 RESID 71 (S): CB 65.746 65.746 64.553 1.193 RESID 71 (S): H 8.746 8.746 8.978 -0.232 RESID 72 (A): N 123.713 123.713 124.276 -0.563 RESID 72 (A): HA 3.761 3.761 4.019 -0.258 RESID 72 (A): C 179.541 179.541 179.375 0.166 RESID 72 (A): CA 55.904 55.904 55.500 0.404 RESID 72 (A): CB 17.982 17.982 18.262 -0.280 RESID 72 (A): H 9.318 9.318 8.720 0.598 RESID 73 (D): N 116.546 116.546 117.151 -0.605 RESID 73 (D): HA 4.334 4.334 4.440 -0.106 RESID 73 (D): C 179.269 179.269 178.221 1.048 RESID 73 (D): CA 57.578 57.578 56.763 0.815 RESID 73 (D): CB 40.305 40.305 40.554 -0.249 RESID 73 (D): H 8.247 8.247 8.617 -0.370 RESID 74 (E): N 122.270 122.270 119.427 2.843 RESID 74 (E): HA 4.015 4.015 4.044 -0.029 RESID 74 (E): C 180.037 180.037 179.043 0.994 RESID 74 (E): CA 59.188 59.188 59.191 -0.003 RESID 74 (E): CB 30.031 30.031 29.585 0.446 RESID 74 (E): H 7.879 7.879 7.873 0.006 RESID 75 (V): N 120.570 120.570 115.635 4.935 RESID 75 (V): HA 3.677 3.677 3.964 -0.287 RESID 75 (V): C 177.019 177.019 177.557 -0.538 RESID 75 (V): CA 67.228 67.228 65.601 1.627 RESID 75 (V): CB 31.233 31.233 31.673 -0.440 RESID 75 (V): H 7.954 7.954 7.846 0.108 RESID 76 (K): N 118.912 118.912 121.237 -2.325 RESID 76 (K): HA 3.836 3.836 3.954 -0.118 RESID 76 (K): C 178.149 178.149 178.753 -0.604 RESID 76 (K): CA 60.418 60.418 59.856 0.562 RESID 76 (K): CB 32.404 32.404 31.987 0.417 RESID 76 (K): H 8.363 8.363 7.851 0.512 RESID 77 (A): N 119.071 119.071 119.155 -0.084 RESID 77 (A): HA 4.072 4.072 4.000 0.072 RESID 77 (A): C 180.429 180.429 179.034 1.395 RESID 77 (A): CA 54.838 54.838 55.020 -0.182 RESID 77 (A): CB 18.161 18.161 18.354 -0.193 RESID 77 (A): H 7.942 7.942 7.847 0.095 RESID 78 (K): N 120.160 120.160 117.993 2.167 RESID 78 (K): HA 3.981 3.981 4.098 -0.117 RESID 78 (K): C 177.947 177.947 178.527 -0.580 RESID 78 (K): CA 58.049 58.049 58.310 -0.261 RESID 78 (K): CB 31.330 31.330 32.227 -0.897 RESID 78 (K): H 7.489 7.489 7.241 0.248 RESID 79 (L): N 118.876 118.876 122.660 -3.784 RESID 79 (L): HA 4.040 4.040 4.081 -0.041 RESID 79 (L): C 180.288 180.288 178.119 2.169 RESID 79 (L): CA 58.127 58.127 57.968 0.159 RESID 79 (L): CB 41.742 41.742 41.929 -0.187 RESID 79 (L): H 8.132 8.132 8.214 -0.082 RESID 80 (V): N 118.811 118.811 117.858 0.953 RESID 80 (V): HA 3.729 3.729 3.564 0.165 RESID 80 (V): C 178.410 178.410 177.114 1.296 RESID 80 (V): CA 65.941 65.941 66.360 -0.419 RESID 80 (V): CB 31.971 31.971 31.488 0.483 RESID 80 (V): H 7.879 7.879 8.388 -0.509 RESID 81 (K): N 121.302 121.302 119.265 2.037 RESID 81 (K): HA 4.080 4.080 4.090 -0.010 RESID 81 (K): C 179.478 179.478 179.286 0.192 RESID 81 (K): CA 58.974 58.974 59.080 -0.106 RESID 81 (K): CB 32.512 32.512 32.563 -0.051 RESID 81 (K): H 7.572 7.572 7.422 0.150 RESID 82 (I): N 117.470 117.470 120.458 -2.988 RESID 82 (I): HA 3.941 3.941 3.703 0.238 RESID 82 (I): C 177.493 177.493 178.168 -0.675 RESID 82 (I): CA 63.654 63.654 64.348 -0.694 RESID 82 (I): CB 38.346 38.346 38.005 0.341 RESID 82 (I): H 8.151 8.151 7.983 0.168 RESID 83 (A): N 123.344 123.344 119.506 3.838 RESID 83 (A): HA 4.272 4.272 4.210 0.062 RESID 83 (A): C 179.129 179.129 178.345 0.784 RESID 83 (A): CA 53.934 53.934 53.314 0.620 RESID 83 (A): CB 18.724 18.724 19.513 -0.789 RESID 83 (A): H 7.857 7.857 8.091 -0.234 RESID 84 (G): N 105.945 105.945 105.975 -0.030 RESID 84 (G): C 174.789 174.789 174.114 0.675 RESID 84 (G): CA 45.851 45.851 44.856 0.995 RESID 84 (G): H 8.013 8.013 7.735 0.278 RESID 85 (L): N 120.804 120.804 121.987 -1.183 RESID 85 (L): HA 4.267 4.267 4.318 -0.051 RESID 85 (L): C 177.621 177.621 176.636 0.985 RESID 85 (L): CA 55.529 55.529 54.776 0.753 RESID 85 (L): CB 42.407 42.407 41.744 0.663 RESID 85 (L): H 7.715 7.715 7.441 0.274 RESID 86 (E): N 120.463 120.463 120.458 0.005 RESID 86 (E): HA 4.150 4.150 3.764 0.386 RESID 86 (E): C 176.358 176.358 174.931 1.427 RESID 86 (E): CA 56.941 56.941 57.102 -0.161 RESID 86 (E): CB 30.177 30.177 29.639 0.538 RESID 86 (E): H 8.207 8.207 8.596 -0.389 RESID 87 (H): N 119.416 119.416 118.878 0.538 RESID 87 (H): HA 4.611 4.611 4.742 -0.131 RESID 87 (H): C 174.995 174.995 173.791 1.204 RESID 87 (H): CA 56.093 56.093 55.449 0.644 RESID 87 (H): CB 30.318 30.318 30.156 0.162 RESID 87 (H): H 8.203 8.203 8.394 -0.191 N HA C CA CB H RESID 3 (T): -2.352 -0.041 -0.324 -0.176 0.677 -0.644 RESID 4 (A): 5.347 -0.358 1.775 0.880 -2.187 1.145 RESID 5 (A): 2.590 -0.430 0.362 -0.298 -1.017 -0.743 RESID 6 (L): 5.350 -0.616 0.260 0.976 -0.276 0.148 RESID 7 (T): 0.556 0.077 -1.452 -0.063 1.367 -0.718 RESID 8 (I): -3.318 0.428 -1.743 -1.830 0.968 0.012 RESID 9 (Y): 1.664 0.066 1.425 0.648 -0.412 0.101 RESID 10 (T): -5.089 0.622 2.237 -1.276 1.837 0.388 RESID 11 (T): -12.124 -0.248 1.291 -0.444 0.080 -0.863 RESID 12 (S): -3.090 -0.093 -0.983 -0.463 0.022 0.317 RESID 13 (W): -3.165 0.215 0.168 -2.463 1.155 -0.729 RESID 14 (C): 5.309 -0.097 1.441 0.615 1.968 -1.201 RESID 15 (G): 7.681 ----- 1.276 0.637 ----- 0.111 RESID 16 (Y): 7.726 -0.236 3.511 4.565 0.415 1.764 RESID 17 (C): 9.214 -0.161 -0.072 2.274 1.398 2.475 RESID 18 (L): -1.363 -0.323 0.871 2.483 0.510 -0.534 RESID 19 (R): -1.487 -0.065 0.723 1.317 0.834 0.213 RESID 20 (L): 0.463 0.218 -0.043 0.116 -0.637 -0.697 RESID 21 (K): -0.738 -0.451 -0.426 2.175 0.391 0.487 RESID 22 (T): -1.392 -0.045 0.358 -0.175 0.192 -0.277 RESID 23 (A): 0.864 0.241 1.327 -0.133 0.952 -0.030 RESID 24 (L): 2.807 0.029 0.170 1.141 -1.759 0.754 RESID 25 (T): 2.297 0.094 1.554 0.401 0.138 0.206 RESID 26 (A): 2.545 -0.035 0.227 0.711 -0.454 0.146 RESID 27 (N): -1.442 -0.145 -1.693 0.878 1.600 -0.059 RESID 28 (R): 0.633 0.007 0.138 -0.059 -0.576 0.675 RESID 29 (I): 0.709 -0.179 0.078 0.598 -0.605 -0.275 RESID 30 (A): -0.289 -0.090 0.365 -0.345 0.252 -0.149 RESID 31 (Y): -6.068 0.400 -0.207 -0.350 0.353 -0.176 RESID 32 (D): -1.205 -0.059 -0.355 -0.799 -1.817 -0.459 RESID 33 (E): 4.353 0.096 0.369 -0.246 0.123 0.293 RESID 34 (V): 8.089 -0.354 -0.216 1.159 -1.549 0.344 RESID 35 (D): 2.149 0.161 2.518 -1.178 -0.146 -0.010 RESID 36 (I): 1.521 -0.128 -0.915 0.999 -0.914 0.757 RESID 37 (E): -0.446 0.020 -0.787 -0.749 -0.657 0.080 RESID 38 (H): 0.540 0.163 -0.712 -0.946 0.736 -1.110 RESID 39 (N): -1.161 -0.110 -0.943 0.163 0.233 -0.454 RESID 40 (R): 0.516 0.265 0.820 -1.569 -0.413 0.136 RESID 41 (A): 2.650 0.027 2.580 0.798 -0.407 -0.092 RESID 42 (A): 1.417 0.020 -0.351 0.144 0.625 0.480 RESID 43 (A): -1.023 -0.238 0.459 0.785 -0.310 -0.528 RESID 44 (E): -1.539 -0.066 1.477 -0.522 -0.660 -0.566 RESID 45 (F): 1.889 0.032 0.855 0.163 -0.795 0.627 RESID 46 (V): 1.800 -0.479 0.785 1.450 -0.309 -0.073 RESID 47 (G): 0.124 ----- 1.490 -0.123 ----- -0.159 RESID 48 (S): 2.927 -0.112 0.945 0.370 -1.120 0.592 RESID 49 (V): 1.203 0.297 1.558 1.363 -0.261 -0.375 RESID 50 (N): 1.045 0.447 0.422 0.134 0.377 0.197 RESID 51 (G): 3.395 ----- 0.089 2.303 ----- -0.248 RESID 52 (G): -8.876 ----- 0.398 -0.840 ----- 0.665 RESID 53 (N): -0.823 -0.125 0.806 1.010 -0.193 -0.615 RESID 54 (R): 5.937 -0.322 -0.833 -1.812 -1.473 0.103 RESID 55 (T): 0.134 -0.870 -0.731 0.728 -1.573 -2.951 RESID 56 (V): -2.864 -0.002 -1.529 -0.852 1.520 -0.688 RESID 57 (P): ----- 0.283 0.761 -1.028 2.215 ----- RESID 58 (T): 3.486 0.113 -0.389 1.995 -0.842 -0.092 RESID 59 (V): 3.199 -0.128 -0.275 1.058 -0.964 1.018 RESID 60 (K): -2.609 0.065 0.027 0.163 2.115 0.356 RESID 61 (F): 3.514 -0.281 0.764 0.690 0.163 -0.489 RESID 62 (A): -0.597 0.020 0.043 0.140 0.811 1.354 RESID 63 (D): -2.199 -0.018 -0.264 -0.636 -0.783 -0.410 RESID 64 (G): 0.326 ----- 0.075 0.220 ----- 0.197 RESID 65 (S): 3.816 -0.278 -0.405 1.272 -0.599 0.339 RESID 66 (T): -7.132 0.564 1.543 -1.010 1.637 -0.234 RESID 67 (L): -6.510 0.111 -0.121 0.706 1.981 0.011 RESID 68 (T): 1.869 0.415 -1.493 -0.088 -0.222 0.627 RESID 69 (N): -1.419 -0.042 -0.635 0.267 -0.319 1.094 RESID 70 (P): ----- 0.072 0.847 0.875 -1.121 ----- RESID 71 (S): 0.627 0.076 0.460 -0.473 1.193 -0.232 RESID 72 (A): -0.563 -0.258 0.166 0.404 -0.280 0.598 RESID 73 (D): -0.605 -0.106 1.048 0.815 -0.249 -0.370 RESID 74 (E): 2.843 -0.029 0.994 -0.003 0.446 0.006 RESID 75 (V): 4.935 -0.287 -0.538 1.627 -0.440 0.108 RESID 76 (K): -2.325 -0.118 -0.604 0.562 0.417 0.512 RESID 77 (A): -0.084 0.072 1.395 -0.182 -0.193 0.095 RESID 78 (K): 2.167 -0.117 -0.580 -0.261 -0.897 0.248 RESID 79 (L): -3.784 -0.041 2.169 0.159 -0.187 -0.082 RESID 80 (V): 0.953 0.165 1.296 -0.419 0.483 -0.509 RESID 81 (K): 2.037 -0.010 0.192 -0.106 -0.051 0.150 RESID 82 (I): -2.988 0.238 -0.675 -0.694 0.341 0.168 RESID 83 (A): 3.838 0.062 0.784 0.620 -0.789 -0.234 RESID 84 (G): -0.030 ----- 0.675 0.995 ----- 0.278 RESID 85 (L): -1.183 -0.051 0.985 0.753 0.663 0.274 RESID 86 (E): 0.005 0.386 1.427 -0.161 0.538 -0.389 RESID 87 (H): 0.538 -0.131 1.204 0.644 0.162 -0.191 DATA CS_STAT_INFO N RMS: 3.612 ppm Count: 83 Average Difference: -0.454 +/- 3.605 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 92 Average Difference: 0.000 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 1.077 ppm Count: 86 Average Difference: -0.378 +/- 1.015 ppm DATA CS_STAT_INFO CA RMS: 1.081 ppm Count: 86 Average Difference: -0.267 +/- 1.054 ppm DATA CS_STAT_INFO CB RMS: 0.955 ppm Count: 80 Average Difference: -0.049 +/- 0.960 ppm DATA CS_STAT_INFO HN RMS: 0.681 ppm Count: 83 Average Difference: -0.024 +/- 0.685 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.201 4.201 4.576 -0.375 RESID 2 (V): C 175.807 175.807 175.228 0.579 RESID 2 (V): CA 62.405 62.405 61.587 0.818 RESID 2 (V): CB 32.771 32.771 34.372 -1.601 RESID 3 (T): N 119.400 119.400 121.667 -2.267 RESID 3 (T): HA 4.264 4.264 4.238 0.026 RESID 3 (T): C 173.768 173.768 174.477 -0.709 RESID 3 (T): CA 61.695 61.695 63.545 -1.850 RESID 3 (T): CB 69.866 69.866 69.178 0.688 RESID 3 (T): H 8.275 8.275 8.289 -0.014 RESID 4 (A): N 126.744 126.744 124.381 2.363 RESID 4 (A): HA 4.186 4.186 4.601 -0.415 RESID 4 (A): C 177.004 177.004 175.881 1.123 RESID 4 (A): CA 52.136 52.136 50.737 1.399 RESID 4 (A): CB 19.538 19.538 19.752 -0.213 RESID 4 (A): H 8.389 8.389 7.666 0.723 RESID 5 (A): N 123.625 123.625 127.116 -3.491 RESID 5 (A): HA 4.265 4.265 4.295 -0.030 RESID 5 (A): C 176.349 176.349 176.158 0.191 RESID 5 (A): CA 52.924 52.924 53.490 -0.566 RESID 5 (A): CB 19.433 19.433 19.846 -0.413 RESID 5 (A): H 8.401 8.401 8.643 -0.242 RESID 6 (L): N 116.180 116.180 110.443 5.737 RESID 6 (L): HA 4.619 4.619 5.286 -0.667 RESID 6 (L): C 175.053 175.053 174.756 0.297 RESID 6 (L): CA 54.302 54.302 53.095 1.207 RESID 6 (L): CB 44.422 44.422 45.777 -1.355 RESID 6 (L): H 7.503 7.503 7.402 0.101 RESID 7 (T): N 119.912 119.912 118.530 1.382 RESID 7 (T): HA 4.919 4.919 5.091 -0.172 RESID 7 (T): C 172.579 172.579 173.647 -1.068 RESID 7 (T): CA 61.651 61.651 61.735 -0.084 RESID 7 (T): CB 70.791 70.791 69.737 1.054 RESID 7 (T): H 8.274 8.274 8.946 -0.672 RESID 8 (I): N 124.516 124.516 126.913 -2.397 RESID 8 (I): HA 4.657 4.657 4.219 0.438 RESID 8 (I): C 172.580 172.580 173.962 -1.382 RESID 8 (I): CA 59.183 59.183 60.318 -1.135 RESID 8 (I): CB 39.991 39.991 39.924 0.067 RESID 8 (I): H 9.057 9.057 9.037 0.020 RESID 9 (Y): N 128.834 128.834 127.500 1.334 RESID 9 (Y): HA 5.431 5.431 5.496 -0.065 RESID 9 (Y): C 176.588 176.588 175.358 1.230 RESID 9 (Y): CA 57.313 57.313 56.028 1.285 RESID 9 (Y): CB 39.309 39.309 39.800 -0.491 RESID 9 (Y): H 9.251 9.251 8.997 0.254 RESID 10 (T): N 112.113 112.113 114.921 -2.808 RESID 10 (T): HA 5.199 5.199 4.687 0.512 RESID 10 (T): C 175.024 175.024 174.012 1.012 RESID 10 (T): CA 59.817 59.817 60.035 -0.218 RESID 10 (T): CB 72.322 72.322 71.684 0.638 RESID 10 (T): H 8.775 8.775 8.274 0.501 RESID 11 (T): N 104.134 104.134 112.994 -8.860 RESID 11 (T): HA 4.571 4.571 4.751 -0.180 RESID 11 (T): C 176.138 176.138 176.124 0.014 RESID 11 (T): CA 60.910 60.910 59.647 1.263 RESID 11 (T): CB 72.028 72.028 70.028 2.000 RESID 11 (T): H 7.089 7.089 7.890 -0.801 RESID 12 (S): N 115.485 115.485 117.334 -1.849 RESID 12 (S): HA 4.072 4.072 4.556 -0.484 RESID 12 (S): C 175.207 175.207 175.123 0.084 RESID 12 (S): CA 61.033 61.033 61.094 -0.061 RESID 12 (S): CB 63.240 63.240 63.645 -0.405 RESID 12 (S): H 9.215 9.215 9.532 -0.317 RESID 13 (W): N 116.393 116.393 117.435 -1.042 RESID 13 (W): HA 4.761 4.761 4.846 -0.085 RESID 13 (W): C 175.922 175.922 175.788 0.134 RESID 13 (W): CA 54.108 54.108 54.741 -0.633 RESID 13 (W): CB 29.773 29.773 29.342 0.431 RESID 13 (W): H 6.934 6.934 7.360 -0.426 RESID 14 (C): N 125.897 125.897 121.923 3.974 RESID 14 (C): HA 4.230 4.230 4.404 -0.174 RESID 14 (C): C 178.318 178.318 176.147 2.171 RESID 14 (C): CA 60.580 60.580 58.812 1.768 RESID 14 (C): CB 30.472 30.472 30.042 0.430 RESID 14 (C): H 6.254 6.254 7.248 -0.994 RESID 15 (G): N 119.671 119.671 113.021 6.650 RESID 15 (G): C 176.991 176.991 175.327 1.664 RESID 15 (G): CA 47.401 47.401 46.348 1.053 RESID 15 (G): H 9.023 9.023 8.663 0.360 RESID 16 (Y): N 127.153 127.153 119.982 7.171 RESID 16 (Y): HA 4.251 4.251 4.499 -0.248 RESID 16 (Y): C 180.600 180.600 177.521 3.079 RESID 16 (Y): CA 61.912 61.912 58.457 3.455 RESID 16 (Y): CB 37.749 37.749 37.706 0.043 RESID 16 (Y): H 9.567 9.567 7.443 2.124 RESID 17 (C): N 127.724 127.724 118.834 8.890 RESID 17 (C): HA 3.796 3.796 3.977 -0.181 RESID 17 (C): C 176.170 176.170 176.444 -0.274 RESID 17 (C): CA 64.998 64.998 64.218 0.780 RESID 17 (C): CB 28.616 28.616 27.720 0.896 RESID 17 (C): H 9.819 9.819 7.630 2.189 RESID 18 (L): N 120.018 120.018 116.499 3.519 RESID 18 (L): HA 3.956 3.956 4.249 -0.293 RESID 18 (L): C 179.462 179.462 178.113 1.349 RESID 18 (L): CA 58.651 58.651 57.112 1.539 RESID 18 (L): CB 41.547 41.547 40.922 0.625 RESID 18 (L): H 7.780 7.780 7.975 -0.195 RESID 19 (R): N 119.445 119.445 120.347 -0.902 RESID 19 (R): HA 3.996 3.996 4.085 -0.089 RESID 19 (R): C 179.106 179.106 178.319 0.787 RESID 19 (R): CA 60.002 60.002 57.870 2.132 RESID 19 (R): CB 30.420 30.420 29.388 1.032 RESID 19 (R): H 8.115 8.115 7.524 0.591 RESID 20 (L): N 120.995 120.995 120.679 0.316 RESID 20 (L): HA 4.304 4.304 4.073 0.231 RESID 20 (L): C 178.174 178.174 178.245 -0.071 RESID 20 (L): CA 57.978 57.978 57.919 0.059 RESID 20 (L): CB 40.945 40.945 41.555 -0.610 RESID 20 (L): H 7.999 7.999 8.429 -0.430 RESID 21 (K): N 118.260 118.260 118.311 -0.051 RESID 21 (K): HA 3.338 3.338 3.816 -0.478 RESID 21 (K): C 179.192 179.192 179.331 -0.139 RESID 21 (K): CA 61.415 61.415 59.189 2.226 RESID 21 (K): CB 31.791 31.791 31.310 0.481 RESID 21 (K): H 8.106 8.106 7.515 0.591 RESID 22 (T): N 115.320 115.320 116.667 -1.347 RESID 22 (T): HA 3.906 3.906 3.979 -0.073 RESID 22 (T): C 176.569 176.569 176.420 0.149 RESID 22 (T): CA 66.851 66.851 66.853 -0.002 RESID 22 (T): CB 68.873 68.873 68.332 0.541 RESID 22 (T): H 8.157 8.157 7.914 0.243 RESID 23 (A): N 125.271 125.271 123.585 1.686 RESID 23 (A): HA 4.304 4.304 4.137 0.167 RESID 23 (A): C 181.072 181.072 179.767 1.305 RESID 23 (A): CA 55.083 55.083 54.983 0.100 RESID 23 (A): CB 19.095 19.095 18.216 0.879 RESID 23 (A): H 7.956 7.956 7.659 0.297 RESID 24 (L): N 120.236 120.236 117.756 2.480 RESID 24 (L): HA 4.028 4.028 3.971 0.057 RESID 24 (L): C 179.677 179.677 179.306 0.371 RESID 24 (L): CA 58.881 58.881 57.910 0.971 RESID 24 (L): CB 40.004 40.004 41.744 -1.740 RESID 24 (L): H 8.943 8.943 8.146 0.797 RESID 25 (T): N 118.461 118.461 115.633 2.828 RESID 25 (T): HA 4.211 4.211 4.108 0.103 RESID 25 (T): C 178.558 178.558 177.212 1.346 RESID 25 (T): CA 67.151 67.151 66.576 0.575 RESID 25 (T): CB 68.653 68.653 68.758 -0.105 RESID 25 (T): H 8.573 8.573 8.288 0.285 RESID 26 (A): N 126.132 126.132 123.422 2.710 RESID 26 (A): HA 4.189 4.189 4.170 0.019 RESID 26 (A): C 178.576 178.576 178.079 0.497 RESID 26 (A): CA 55.161 55.161 54.673 0.488 RESID 26 (A): CB 17.902 17.902 18.296 -0.394 RESID 26 (A): H 8.356 8.356 7.929 0.427 RESID 27 (N): N 114.678 114.678 115.011 -0.333 RESID 27 (N): HA 4.685 4.685 4.780 -0.095 RESID 27 (N): C 172.743 172.743 174.901 -2.158 RESID 27 (N): CA 53.767 53.767 52.984 0.783 RESID 27 (N): CB 40.638 40.638 39.054 1.584 RESID 27 (N): H 7.473 7.473 7.555 -0.082 RESID 28 (R): N 115.726 115.726 114.786 0.940 RESID 28 (R): HA 3.950 3.950 3.892 0.058 RESID 28 (R): C 175.079 175.079 175.385 -0.306 RESID 28 (R): CA 57.092 57.092 57.236 -0.144 RESID 28 (R): CB 26.396 26.396 27.299 -0.903 RESID 28 (R): H 8.164 8.164 7.791 0.373 RESID 29 (I): N 121.060 121.060 119.964 1.096 RESID 29 (I): HA 4.104 4.104 4.078 0.026 RESID 29 (I): C 175.053 175.053 175.737 -0.684 RESID 29 (I): CA 60.615 60.615 61.694 -1.079 RESID 29 (I): CB 38.596 38.596 38.319 0.277 RESID 29 (I): H 8.026 8.026 7.907 0.119 RESID 30 (A): N 131.170 131.170 131.328 -0.158 RESID 30 (A): HA 4.180 4.180 4.334 -0.154 RESID 30 (A): C 176.389 176.389 175.720 0.669 RESID 30 (A): CA 51.873 51.873 52.060 -0.187 RESID 30 (A): CB 19.603 19.603 20.088 -0.485 RESID 30 (A): H 8.330 8.330 8.449 -0.119 RESID 31 (Y): N 114.343 114.343 117.973 -3.630 RESID 31 (Y): HA 5.083 5.083 4.809 0.274 RESID 31 (Y): C 173.462 173.462 173.324 0.138 RESID 31 (Y): CA 55.514 55.514 55.869 -0.355 RESID 31 (Y): CB 41.073 41.073 40.026 1.047 RESID 31 (Y): H 7.532 7.532 7.442 0.090 RESID 32 (D): N 121.053 121.053 121.869 -0.816 RESID 32 (D): HA 4.929 4.929 4.969 -0.040 RESID 32 (D): C 174.554 174.554 174.750 -0.196 RESID 32 (D): CA 52.945 52.945 52.903 0.042 RESID 32 (D): CB 42.657 42.657 43.551 -0.894 RESID 32 (D): H 8.475 8.475 8.865 -0.390 RESID 33 (E): N 125.205 125.205 123.730 1.475 RESID 33 (E): HA 5.169 5.169 4.873 0.296 RESID 33 (E): C 175.104 175.104 175.009 0.095 RESID 33 (E): CA 54.565 54.565 54.749 -0.184 RESID 33 (E): CB 32.354 32.354 31.360 0.994 RESID 33 (E): H 8.856 8.856 8.688 0.168 RESID 34 (V): N 128.952 128.952 124.244 4.708 RESID 34 (V): HA 4.039 4.039 4.513 -0.474 RESID 34 (V): C 173.527 173.527 173.590 -0.063 RESID 34 (V): CA 61.477 61.477 60.201 1.276 RESID 34 (V): CB 34.258 34.258 35.070 -0.812 RESID 34 (V): H 8.765 8.765 8.391 0.374 RESID 35 (D): N 127.285 127.285 125.675 1.610 RESID 35 (D): HA 4.971 4.971 4.924 0.047 RESID 35 (D): C 179.431 179.431 177.056 2.375 RESID 35 (D): CA 52.699 52.699 53.325 -0.626 RESID 35 (D): CB 41.969 41.969 42.327 -0.358 RESID 35 (D): H 8.406 8.406 8.217 0.189 RESID 36 (I): N 120.558 120.558 115.197 5.361 RESID 36 (I): HA 4.344 4.344 4.602 -0.258 RESID 36 (I): C 177.085 177.085 176.410 0.675 RESID 36 (I): CA 63.818 63.818 62.377 1.441 RESID 36 (I): CB 37.927 37.927 37.985 -0.058 RESID 36 (I): H 9.093 9.093 7.918 1.175 RESID 37 (E): N 121.671 121.671 120.144 1.527 RESID 37 (E): HA 4.150 4.150 4.183 -0.033 RESID 37 (E): C 177.162 177.162 177.835 -0.673 RESID 37 (E): CA 58.350 58.350 59.030 -0.680 RESID 37 (E): CB 29.170 29.170 29.418 -0.247 RESID 37 (E): H 8.803 8.803 7.987 0.816 RESID 38 (H): N 114.690 114.690 118.161 -3.471 RESID 38 (H): HA 4.873 4.873 4.574 0.299 RESID 38 (H): C 174.121 174.121 175.461 -1.340 RESID 38 (H): CA 55.160 55.160 57.674 -2.514 RESID 38 (H): CB 30.938 30.938 31.340 -0.402 RESID 38 (H): H 7.718 7.718 8.943 -1.225 RESID 39 (N): N 118.085 118.085 119.387 -1.302 RESID 39 (N): HA 4.904 4.904 4.623 0.281 RESID 39 (N): C 173.612 173.612 175.168 -1.556 RESID 39 (N): CA 52.688 52.688 53.011 -0.323 RESID 39 (N): CB 39.540 39.540 38.349 1.191 RESID 39 (N): H 7.100 7.100 7.879 -0.779 RESID 40 (R): N 126.810 126.810 126.342 0.468 RESID 40 (R): HA 4.150 4.150 4.050 0.100 RESID 40 (R): C 178.335 178.335 177.415 0.920 RESID 40 (R): CA 59.428 59.428 59.929 -0.501 RESID 40 (R): CB 29.936 29.936 30.361 -0.425 RESID 40 (R): H 8.781 8.781 7.825 0.956 RESID 41 (A): N 122.220 122.220 121.305 0.915 RESID 41 (A): HA 4.215 4.215 4.138 0.077 RESID 41 (A): C 181.210 181.210 178.969 2.241 RESID 41 (A): CA 55.061 55.061 54.631 0.430 RESID 41 (A): CB 17.757 17.757 17.747 0.010 RESID 41 (A): H 8.463 8.463 8.454 0.009 RESID 42 (A): N 122.574 122.574 121.354 1.220 RESID 42 (A): HA 4.237 4.237 3.954 0.283 RESID 42 (A): C 178.954 178.954 179.255 -0.301 RESID 42 (A): CA 54.451 54.451 54.102 0.349 RESID 42 (A): CB 19.739 19.739 17.982 1.757 RESID 42 (A): H 7.991 7.991 7.886 0.105 RESID 43 (A): N 121.066 121.066 121.397 -0.331 RESID 43 (A): HA 3.808 3.808 4.007 -0.199 RESID 43 (A): C 180.048 180.048 179.700 0.348 RESID 43 (A): CA 56.153 56.153 55.144 1.009 RESID 43 (A): CB 17.981 17.981 18.217 -0.236 RESID 43 (A): H 8.138 8.138 8.240 -0.102 RESID 44 (E): N 117.302 117.302 119.612 -2.310 RESID 44 (E): HA 3.957 3.957 4.050 -0.093 RESID 44 (E): C 179.671 179.671 178.502 1.169 RESID 44 (E): CA 58.957 58.957 58.872 0.085 RESID 44 (E): CB 29.128 29.128 29.442 -0.314 RESID 44 (E): H 8.232 8.232 8.093 0.139 RESID 45 (F): N 122.365 122.365 121.165 1.200 RESID 45 (F): HA 4.232 4.232 4.129 0.103 RESID 45 (F): C 178.049 178.049 178.039 0.010 RESID 45 (F): CA 61.160 61.160 61.217 -0.057 RESID 45 (F): CB 38.182 38.182 39.019 -0.837 RESID 45 (F): H 8.084 8.084 8.089 -0.005 RESID 46 (V): N 120.108 120.108 118.701 1.407 RESID 46 (V): HA 2.938 2.938 3.518 -0.580 RESID 46 (V): C 178.854 178.854 178.511 0.343 RESID 46 (V): CA 67.122 67.122 65.876 1.246 RESID 46 (V): CB 31.127 31.127 31.190 -0.063 RESID 46 (V): H 8.324 8.324 8.516 -0.192 RESID 47 (G): N 106.139 106.139 107.618 -1.479 RESID 47 (G): C 176.669 176.669 176.368 0.301 RESID 47 (G): CA 46.679 46.679 47.198 -0.519 RESID 47 (G): H 8.135 8.135 8.508 -0.373 RESID 48 (S): N 118.815 118.815 116.245 2.570 RESID 48 (S): HA 4.197 4.197 4.316 -0.119 RESID 48 (S): C 176.535 176.535 174.891 1.644 RESID 48 (S): CA 61.406 61.406 59.843 1.563 RESID 48 (S): CB 62.702 62.702 63.133 -0.431 RESID 48 (S): H 8.007 8.007 7.910 0.097 RESID 49 (V): N 115.282 115.282 114.171 1.111 RESID 49 (V): HA 4.318 4.318 4.280 0.038 RESID 49 (V): C 175.840 175.840 174.230 1.610 RESID 49 (V): CA 62.180 62.180 60.406 1.774 RESID 49 (V): CB 31.266 31.266 31.900 -0.634 RESID 49 (V): H 7.032 7.032 7.155 -0.123 RESID 50 (N): N 119.756 119.756 119.249 0.507 RESID 50 (N): HA 5.109 5.109 4.814 0.295 RESID 50 (N): C 176.413 176.413 175.590 0.823 RESID 50 (N): CA 53.474 53.474 52.454 1.020 RESID 50 (N): CB 40.662 40.662 40.914 -0.252 RESID 50 (N): H 7.365 7.365 7.317 0.048 RESID 51 (G): N 110.461 110.461 107.741 2.720 RESID 51 (G): C 174.958 174.958 174.509 0.449 RESID 51 (G): CA 47.509 47.509 44.991 2.518 RESID 51 (G): H 8.534 8.534 8.801 -0.267 RESID 52 (G): N 106.648 106.648 113.070 -6.422 RESID 52 (G): C 174.101 174.101 173.541 0.560 RESID 52 (G): CA 44.416 44.416 45.002 -0.585 RESID 52 (G): H 8.819 8.819 7.894 0.925 RESID 53 (N): N 119.237 119.237 121.548 -2.311 RESID 53 (N): HA 4.730 4.730 4.909 -0.179 RESID 53 (N): C 174.758 174.758 174.348 0.410 RESID 53 (N): CA 52.637 52.637 51.742 0.895 RESID 53 (N): CB 40.147 40.147 40.912 -0.765 RESID 53 (N): H 7.337 7.337 8.258 -0.921 RESID 54 (R): N 124.880 124.880 120.346 4.534 RESID 54 (R): HA 4.113 4.113 4.751 -0.638 RESID 54 (R): C 174.761 174.761 175.751 -0.990 RESID 54 (R): CA 55.176 55.176 56.544 -1.368 RESID 54 (R): CB 27.519 27.519 29.301 -1.782 RESID 54 (R): H 8.773 8.773 8.542 0.231 RESID 55 (T): N 117.868 117.868 118.325 -0.457 RESID 55 (T): HA 4.000 4.000 4.524 -0.524 RESID 55 (T): C 172.262 172.262 172.617 -0.355 RESID 55 (T): CA 63.305 63.305 61.629 1.676 RESID 55 (T): CB 69.241 69.241 70.681 -1.440 RESID 55 (T): H 6.979 6.979 9.680 -2.701 RESID 56 (V): N 117.571 117.571 117.115 0.456 RESID 56 (V): HA 4.650 4.650 4.752 -0.102 RESID 56 (V): C 172.088 172.088 173.534 -1.446 RESID 56 (V): CA 57.163 57.163 57.128 0.035 RESID 56 (V): CB 33.933 33.933 33.339 0.594 RESID 56 (V): H 8.042 8.042 8.053 -0.011 RESID 57 (P): HA 5.318 5.318 5.009 0.309 RESID 57 (P): C 177.528 177.528 176.252 1.276 RESID 57 (P): CA 61.782 61.782 62.590 -0.808 RESID 57 (P): CB 34.335 34.335 32.996 1.339 RESID 58 (T): N 121.164 121.164 114.086 7.078 RESID 58 (T): HA 5.042 5.042 5.052 -0.010 RESID 58 (T): C 172.430 172.430 172.697 -0.267 RESID 58 (T): CA 63.593 63.593 61.703 1.890 RESID 58 (T): CB 71.690 71.690 72.973 -1.283 RESID 58 (T): H 8.288 8.288 8.319 -0.031 RESID 59 (V): N 127.110 127.110 123.236 3.874 RESID 59 (V): HA 4.928 4.928 4.918 0.010 RESID 59 (V): C 173.138 173.138 173.173 -0.035 RESID 59 (V): CA 60.487 60.487 59.193 1.294 RESID 59 (V): CB 33.914 33.914 34.545 -0.631 RESID 59 (V): H 9.379 9.379 8.508 0.871 RESID 60 (K): N 126.644 126.644 127.954 -1.310 RESID 60 (K): HA 5.361 5.361 5.348 0.013 RESID 60 (K): C 175.442 175.442 175.584 -0.142 RESID 60 (K): CA 54.646 54.646 54.325 0.321 RESID 60 (K): CB 37.493 37.493 35.682 1.810 RESID 60 (K): H 9.285 9.285 8.902 0.383 RESID 61 (F): N 126.808 126.808 123.338 3.470 RESID 61 (F): HA 4.732 4.732 4.964 -0.232 RESID 61 (F): C 178.125 178.125 177.648 0.477 RESID 61 (F): CA 58.056 58.056 57.921 0.135 RESID 61 (F): CB 41.219 41.219 40.375 0.844 RESID 61 (F): H 9.044 9.044 9.367 -0.323 RESID 62 (A): N 123.447 123.447 124.194 -0.747 RESID 62 (A): HA 4.147 4.147 4.072 0.075 RESID 62 (A): C 177.730 177.730 177.625 0.105 RESID 62 (A): CA 54.923 54.923 54.721 0.202 RESID 62 (A): CB 19.249 19.249 18.582 0.666 RESID 62 (A): H 9.788 9.788 8.553 1.235 RESID 63 (D): N 113.469 113.469 114.753 -1.284 RESID 63 (D): HA 4.580 4.580 4.507 0.073 RESID 63 (D): C 177.033 177.033 177.603 -0.570 RESID 63 (D): CA 53.116 53.116 54.101 -0.985 RESID 63 (D): CB 40.037 40.037 40.773 -0.736 RESID 63 (D): H 7.663 7.663 7.953 -0.290 RESID 64 (G): N 109.384 109.384 107.541 1.843 RESID 64 (G): C 173.663 173.663 174.888 -1.225 RESID 64 (G): CA 45.324 45.324 44.908 0.416 RESID 64 (G): H 8.362 8.362 8.086 0.276 RESID 65 (S): N 117.882 117.882 118.326 -0.444 RESID 65 (S): HA 4.562 4.562 4.721 -0.159 RESID 65 (S): C 173.569 173.569 173.888 -0.319 RESID 65 (S): CA 58.949 58.949 59.256 -0.307 RESID 65 (S): CB 64.638 64.638 64.364 0.274 RESID 65 (S): H 8.283 8.283 8.294 -0.011 RESID 66 (T): N 106.791 106.791 113.403 -6.612 RESID 66 (T): HA 6.288 6.288 5.789 0.499 RESID 66 (T): C 175.785 175.785 174.315 1.470 RESID 66 (T): CA 59.427 59.427 60.580 -1.153 RESID 66 (T): CB 72.988 72.988 72.160 0.828 RESID 66 (T): H 8.226 8.226 8.318 -0.092 RESID 67 (L): N 117.788 117.788 124.431 -6.643 RESID 67 (L): HA 4.849 4.849 4.737 0.112 RESID 67 (L): C 175.963 175.963 176.120 -0.157 RESID 67 (L): CA 54.683 54.683 54.009 0.674 RESID 67 (L): CB 47.334 47.334 45.401 1.933 RESID 67 (L): H 8.773 8.773 8.665 0.108 RESID 68 (T): N 120.907 120.907 119.192 1.715 RESID 68 (T): HA 4.564 4.564 4.128 0.436 RESID 68 (T): C 173.237 173.237 174.940 -1.703 RESID 68 (T): CA 62.985 62.985 63.339 -0.354 RESID 68 (T): CB 69.060 69.060 69.159 -0.099 RESID 68 (T): H 9.171 9.171 8.618 0.553 RESID 69 (N): N 123.642 123.642 123.677 -0.035 RESID 69 (N): HA 4.260 4.260 4.272 -0.012 RESID 69 (N): C 173.221 173.221 173.650 -0.429 RESID 69 (N): CA 53.660 53.660 53.393 0.267 RESID 69 (N): CB 38.251 38.251 37.442 0.809 RESID 69 (N): H 9.288 9.288 8.341 0.947 RESID 70 (P): HA 4.814 4.814 4.601 0.213 RESID 70 (P): C 176.468 176.468 175.417 1.051 RESID 70 (P): CA 62.766 62.766 62.026 0.740 RESID 70 (P): CB 32.409 32.409 33.600 -1.191 RESID 71 (S): N 114.367 114.367 112.062 2.305 RESID 71 (S): HA 4.623 4.623 4.549 0.074 RESID 71 (S): C 176.365 176.365 175.713 0.652 RESID 71 (S): CA 56.490 56.490 55.830 0.660 RESID 71 (S): CB 65.746 65.746 64.691 1.055 RESID 71 (S): H 8.746 8.746 8.121 0.625 RESID 72 (A): N 123.713 123.713 124.431 -0.718 RESID 72 (A): HA 3.761 3.761 4.048 -0.287 RESID 72 (A): C 179.541 179.541 179.232 0.309 RESID 72 (A): CA 55.904 55.904 55.649 0.255 RESID 72 (A): CB 17.982 17.982 18.879 -0.897 RESID 72 (A): H 9.318 9.318 8.761 0.557 RESID 73 (D): N 116.546 116.546 117.542 -0.996 RESID 73 (D): HA 4.334 4.334 4.446 -0.112 RESID 73 (D): C 179.269 179.269 178.147 1.122 RESID 73 (D): CA 57.578 57.578 57.828 -0.250 RESID 73 (D): CB 40.305 40.305 40.437 -0.132 RESID 73 (D): H 8.247 8.247 8.795 -0.548 RESID 74 (E): N 122.270 122.270 119.225 3.045 RESID 74 (E): HA 4.015 4.015 4.169 -0.154 RESID 74 (E): C 180.037 180.037 179.250 0.787 RESID 74 (E): CA 59.188 59.188 59.211 -0.023 RESID 74 (E): CB 30.031 30.031 29.300 0.731 RESID 74 (E): H 7.879 7.879 8.670 -0.791 RESID 75 (V): N 120.570 120.570 116.164 4.406 RESID 75 (V): HA 3.677 3.677 4.194 -0.517 RESID 75 (V): C 177.019 177.019 177.704 -0.685 RESID 75 (V): CA 67.228 67.228 65.407 1.821 RESID 75 (V): CB 31.233 31.233 31.237 -0.004 RESID 75 (V): H 7.954 7.954 7.832 0.122 RESID 76 (K): N 118.912 118.912 121.633 -2.721 RESID 76 (K): HA 3.836 3.836 3.986 -0.150 RESID 76 (K): C 178.149 178.149 178.712 -0.563 RESID 76 (K): CA 60.418 60.418 60.115 0.302 RESID 76 (K): CB 32.404 32.404 31.929 0.475 RESID 76 (K): H 8.363 8.363 8.453 -0.090 RESID 77 (A): N 119.071 119.071 120.228 -1.157 RESID 77 (A): HA 4.072 4.072 4.022 0.050 RESID 77 (A): C 180.429 180.429 179.144 1.285 RESID 77 (A): CA 54.838 54.838 55.330 -0.492 RESID 77 (A): CB 18.161 18.161 18.419 -0.258 RESID 77 (A): H 7.942 7.942 8.113 -0.171 RESID 78 (K): N 120.160 120.160 117.624 2.536 RESID 78 (K): HA 3.981 3.981 4.057 -0.076 RESID 78 (K): C 177.947 177.947 178.681 -0.734 RESID 78 (K): CA 58.049 58.049 58.290 -0.241 RESID 78 (K): CB 31.330 31.330 32.076 -0.746 RESID 78 (K): H 7.489 7.489 7.233 0.256 RESID 79 (L): N 118.876 118.876 122.513 -3.637 RESID 79 (L): HA 4.040 4.040 4.083 -0.043 RESID 79 (L): C 180.288 180.288 178.286 2.002 RESID 79 (L): CA 58.127 58.127 57.959 0.168 RESID 79 (L): CB 41.742 41.742 41.865 -0.123 RESID 79 (L): H 8.132 8.132 8.485 -0.353 RESID 80 (V): N 118.811 118.811 117.952 0.859 RESID 80 (V): HA 3.729 3.729 3.722 0.007 RESID 80 (V): C 178.410 178.410 177.885 0.525 RESID 80 (V): CA 65.941 65.941 66.418 -0.477 RESID 80 (V): CB 31.971 31.971 31.334 0.637 RESID 80 (V): H 7.879 7.879 8.602 -0.723 RESID 81 (K): N 121.302 121.302 117.099 4.203 RESID 81 (K): HA 4.080 4.080 4.570 -0.490 RESID 81 (K): C 179.478 179.478 178.355 1.123 RESID 81 (K): CA 58.974 58.974 58.251 0.723 RESID 81 (K): CB 32.512 32.512 32.588 -0.076 RESID 81 (K): H 7.572 7.572 7.565 0.007 RESID 82 (I): N 117.470 117.470 119.435 -1.965 RESID 82 (I): HA 3.941 3.941 3.871 0.070 RESID 82 (I): C 177.493 177.493 177.406 0.087 RESID 82 (I): CA 63.654 63.654 63.515 0.139 RESID 82 (I): CB 38.346 38.346 38.356 -0.010 RESID 82 (I): H 8.151 8.151 7.468 0.683 RESID 83 (A): N 123.344 123.344 119.705 3.639 RESID 83 (A): HA 4.272 4.272 4.181 0.091 RESID 83 (A): C 179.129 179.129 177.786 1.343 RESID 83 (A): CA 53.934 53.934 53.766 0.168 RESID 83 (A): CB 18.724 18.724 19.561 -0.837 RESID 83 (A): H 7.857 7.857 8.159 -0.302 RESID 84 (G): N 105.945 105.945 105.583 0.362 RESID 84 (G): C 174.789 174.789 174.030 0.759 RESID 84 (G): CA 45.851 45.851 44.795 1.056 RESID 84 (G): H 8.013 8.013 7.454 0.559 RESID 85 (L): N 120.804 120.804 121.919 -1.115 RESID 85 (L): HA 4.267 4.267 3.919 0.348 RESID 85 (L): C 177.621 177.621 177.018 0.603 RESID 85 (L): CA 55.529 55.529 57.232 -1.703 RESID 85 (L): CB 42.407 42.407 40.714 1.693 RESID 85 (L): H 7.715 7.715 8.469 -0.754 RESID 86 (E): N 120.463 120.463 120.328 0.135 RESID 86 (E): HA 4.150 4.150 4.444 -0.294 RESID 86 (E): C 176.358 176.358 176.031 0.327 RESID 86 (E): CA 56.941 56.941 55.908 1.033 RESID 86 (E): CB 30.177 30.177 30.348 -0.171 RESID 86 (E): H 8.207 8.207 8.375 -0.168 RESID 87 (H): N 119.416 119.416 123.494 -4.078 RESID 87 (H): HA 4.611 4.611 4.435 0.176 RESID 87 (H): C 174.995 174.995 173.869 1.126 RESID 87 (H): CA 56.093 56.093 57.124 -1.031 RESID 87 (H): CB 30.318 30.318 30.328 -0.010 RESID 87 (H): H 8.203 8.203 8.766 -0.563 N HA C CA CB H RESID 3 (T): -2.267 0.026 -0.709 -1.850 0.688 -0.014 RESID 4 (A): 2.363 -0.415 1.123 1.399 -0.213 0.723 RESID 5 (A): -3.491 -0.030 0.191 -0.566 -0.413 -0.242 RESID 6 (L): 5.737 -0.667 0.297 1.207 -1.355 0.101 RESID 7 (T): 1.382 -0.172 -1.068 -0.084 1.054 -0.672 RESID 8 (I): -2.397 0.438 -1.382 -1.135 0.067 0.020 RESID 9 (Y): 1.334 -0.065 1.230 1.285 -0.491 0.254 RESID 10 (T): -2.808 0.512 1.012 -0.218 0.638 0.501 RESID 11 (T): -8.860 -0.180 0.014 1.263 2.000 -0.801 RESID 12 (S): -1.849 -0.484 0.084 -0.061 -0.405 -0.317 RESID 13 (W): -1.042 -0.085 0.134 -0.633 0.431 -0.426 RESID 14 (C): 3.974 -0.174 2.171 1.768 0.430 -0.994 RESID 15 (G): 6.650 ----- 1.664 1.053 ----- 0.360 RESID 16 (Y): 7.171 -0.248 3.079 3.455 0.043 2.124 RESID 17 (C): 8.890 -0.181 -0.274 0.780 0.896 2.189 RESID 18 (L): 3.519 -0.293 1.349 1.539 0.625 -0.195 RESID 19 (R): -0.902 -0.089 0.787 2.132 1.032 0.591 RESID 20 (L): 0.316 0.231 -0.071 0.059 -0.610 -0.430 RESID 21 (K): -0.051 -0.478 -0.139 2.226 0.481 0.591 RESID 22 (T): -1.347 -0.073 0.149 -0.002 0.541 0.243 RESID 23 (A): 1.686 0.167 1.305 0.100 0.879 0.297 RESID 24 (L): 2.480 0.057 0.371 0.971 -1.740 0.797 RESID 25 (T): 2.828 0.103 1.346 0.575 -0.105 0.285 RESID 26 (A): 2.710 0.019 0.497 0.488 -0.394 0.427 RESID 27 (N): -0.333 -0.095 -2.158 0.783 1.584 -0.082 RESID 28 (R): 0.940 0.058 -0.306 -0.144 -0.903 0.373 RESID 29 (I): 1.096 0.026 -0.684 -1.079 0.277 0.119 RESID 30 (A): -0.158 -0.154 0.669 -0.187 -0.485 -0.119 RESID 31 (Y): -3.630 0.274 0.138 -0.355 1.047 0.090 RESID 32 (D): -0.816 -0.040 -0.196 0.042 -0.894 -0.390 RESID 33 (E): 1.475 0.296 0.095 -0.184 0.994 0.168 RESID 34 (V): 4.708 -0.474 -0.063 1.276 -0.812 0.374 RESID 35 (D): 1.610 0.047 2.375 -0.626 -0.358 0.189 RESID 36 (I): 5.361 -0.258 0.675 1.441 -0.058 1.175 RESID 37 (E): 1.527 -0.033 -0.673 -0.680 -0.247 0.816 RESID 38 (H): -3.471 0.299 -1.340 -2.514 -0.402 -1.225 RESID 39 (N): -1.302 0.281 -1.556 -0.323 1.191 -0.779 RESID 40 (R): 0.468 0.100 0.920 -0.501 -0.425 0.956 RESID 41 (A): 0.915 0.077 2.241 0.430 0.010 0.009 RESID 42 (A): 1.220 0.283 -0.301 0.349 1.757 0.105 RESID 43 (A): -0.331 -0.199 0.348 1.009 -0.236 -0.102 RESID 44 (E): -2.310 -0.093 1.169 0.085 -0.314 0.139 RESID 45 (F): 1.200 0.103 0.010 -0.057 -0.837 -0.005 RESID 46 (V): 1.407 -0.580 0.343 1.246 -0.063 -0.192 RESID 47 (G): -1.479 ----- 0.301 -0.519 ----- -0.373 RESID 48 (S): 2.570 -0.119 1.644 1.563 -0.431 0.097 RESID 49 (V): 1.111 0.038 1.610 1.774 -0.634 -0.123 RESID 50 (N): 0.507 0.295 0.823 1.020 -0.252 0.048 RESID 51 (G): 2.720 ----- 0.449 2.518 ----- -0.267 RESID 52 (G): -6.422 ----- 0.560 -0.585 ----- 0.925 RESID 53 (N): -2.311 -0.179 0.410 0.895 -0.765 -0.921 RESID 54 (R): 4.534 -0.638 -0.990 -1.368 -1.782 0.231 RESID 55 (T): -0.457 -0.524 -0.355 1.676 -1.440 -2.701 RESID 56 (V): 0.456 -0.102 -1.446 0.035 0.594 -0.011 RESID 57 (P): ----- 0.309 1.276 -0.808 1.339 ----- RESID 58 (T): 7.078 -0.010 -0.267 1.890 -1.283 -0.031 RESID 59 (V): 3.874 0.010 -0.035 1.294 -0.631 0.871 RESID 60 (K): -1.310 0.013 -0.142 0.321 1.810 0.383 RESID 61 (F): 3.470 -0.232 0.477 0.135 0.844 -0.323 RESID 62 (A): -0.747 0.075 0.105 0.202 0.666 1.235 RESID 63 (D): -1.284 0.073 -0.570 -0.985 -0.736 -0.290 RESID 64 (G): 1.843 ----- -1.225 0.416 ----- 0.276 RESID 65 (S): -0.444 -0.159 -0.319 -0.307 0.274 -0.011 RESID 66 (T): -6.612 0.499 1.470 -1.153 0.828 -0.092 RESID 67 (L): -6.643 0.112 -0.157 0.674 1.933 0.108 RESID 68 (T): 1.715 0.436 -1.703 -0.354 -0.099 0.553 RESID 69 (N): -0.035 -0.012 -0.429 0.267 0.809 0.947 RESID 70 (P): ----- 0.213 1.051 0.740 -1.191 ----- RESID 71 (S): 2.305 0.074 0.652 0.660 1.055 0.625 RESID 72 (A): -0.718 -0.287 0.309 0.255 -0.897 0.557 RESID 73 (D): -0.996 -0.112 1.122 -0.250 -0.132 -0.548 RESID 74 (E): 3.045 -0.154 0.787 -0.023 0.731 -0.791 RESID 75 (V): 4.406 -0.517 -0.685 1.821 -0.004 0.122 RESID 76 (K): -2.721 -0.150 -0.563 0.302 0.475 -0.090 RESID 77 (A): -1.157 0.050 1.285 -0.492 -0.258 -0.171 RESID 78 (K): 2.536 -0.076 -0.734 -0.241 -0.746 0.256 RESID 79 (L): -3.637 -0.043 2.002 0.168 -0.123 -0.353 RESID 80 (V): 0.859 0.007 0.525 -0.477 0.637 -0.723 RESID 81 (K): 4.203 -0.490 1.123 0.723 -0.076 0.007 RESID 82 (I): -1.965 0.070 0.087 0.139 -0.010 0.683 RESID 83 (A): 3.639 0.091 1.343 0.168 -0.837 -0.302 RESID 84 (G): 0.362 ----- 0.759 1.056 ----- 0.559 RESID 85 (L): -1.115 0.348 0.603 -1.703 1.693 -0.754 RESID 86 (E): 0.135 -0.294 0.327 1.033 -0.171 -0.168 RESID 87 (H): -4.078 0.176 1.126 -1.031 -0.010 -0.563 DATA CS_STAT_INFO N RMS: 3.225 ppm Count: 83 Average Difference: -0.516 +/- 3.203 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 92 Average Difference: 0.027 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 1.026 ppm Count: 86 Average Difference: -0.326 +/- 0.979 ppm DATA CS_STAT_INFO CA RMS: 1.074 ppm Count: 86 Average Difference: -0.326 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 0.874 ppm Count: 80 Average Difference: -0.056 +/- 0.878 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 83 Average Difference: -0.071 +/- 0.675 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.201 4.201 3.556 0.645 RESID 2 (V): C 175.807 175.807 176.757 -0.950 RESID 2 (V): CA 62.405 62.405 64.439 -2.034 RESID 2 (V): CB 32.771 32.771 31.020 1.751 RESID 3 (T): N 119.400 119.400 111.549 7.851 RESID 3 (T): HA 4.264 4.264 4.290 -0.026 RESID 3 (T): C 173.768 173.768 173.454 0.314 RESID 3 (T): CA 61.695 61.695 62.036 -0.341 RESID 3 (T): CB 69.866 69.866 69.070 0.796 RESID 3 (T): H 8.275 8.275 8.112 0.163 RESID 4 (A): N 126.744 126.744 123.422 3.322 RESID 4 (A): HA 4.186 4.186 4.595 -0.409 RESID 4 (A): C 177.004 177.004 175.545 1.459 RESID 4 (A): CA 52.136 52.136 51.364 0.772 RESID 4 (A): CB 19.538 19.538 20.692 -1.154 RESID 4 (A): H 8.389 8.389 7.522 0.867 RESID 5 (A): N 123.625 123.625 121.673 1.952 RESID 5 (A): HA 4.265 4.265 4.720 -0.455 RESID 5 (A): C 176.349 176.349 175.811 0.538 RESID 5 (A): CA 52.924 52.924 52.234 0.689 RESID 5 (A): CB 19.433 19.433 21.907 -2.474 RESID 5 (A): H 8.401 8.401 9.349 -0.948 RESID 6 (L): N 116.180 116.180 112.671 3.509 RESID 6 (L): HA 4.619 4.619 5.214 -0.595 RESID 6 (L): C 175.053 175.053 174.345 0.708 RESID 6 (L): CA 54.302 54.302 53.159 1.143 RESID 6 (L): CB 44.422 44.422 43.333 1.089 RESID 6 (L): H 7.503 7.503 7.590 -0.087 RESID 7 (T): N 119.912 119.912 119.538 0.374 RESID 7 (T): HA 4.919 4.919 4.876 0.043 RESID 7 (T): C 172.579 172.579 174.199 -1.620 RESID 7 (T): CA 61.651 61.651 61.890 -0.239 RESID 7 (T): CB 70.791 70.791 69.550 1.241 RESID 7 (T): H 8.274 8.274 8.947 -0.673 RESID 8 (I): N 124.516 124.516 127.077 -2.561 RESID 8 (I): HA 4.657 4.657 4.108 0.549 RESID 8 (I): C 172.580 172.580 174.485 -1.905 RESID 8 (I): CA 59.183 59.183 61.195 -2.012 RESID 8 (I): CB 39.991 39.991 38.767 1.224 RESID 8 (I): H 9.057 9.057 9.076 -0.019 RESID 9 (Y): N 128.834 128.834 128.081 0.753 RESID 9 (Y): HA 5.431 5.431 5.418 0.013 RESID 9 (Y): C 176.588 176.588 175.405 1.183 RESID 9 (Y): CA 57.313 57.313 56.322 0.991 RESID 9 (Y): CB 39.309 39.309 39.267 0.042 RESID 9 (Y): H 9.251 9.251 9.116 0.135 RESID 10 (T): N 112.113 112.113 116.949 -4.836 RESID 10 (T): HA 5.199 5.199 4.598 0.601 RESID 10 (T): C 175.024 175.024 172.807 2.217 RESID 10 (T): CA 59.817 59.817 61.274 -1.457 RESID 10 (T): CB 72.322 72.322 70.423 1.899 RESID 10 (T): H 8.775 8.775 8.351 0.424 RESID 11 (T): N 104.134 104.134 114.404 -10.270 RESID 11 (T): HA 4.571 4.571 4.649 -0.078 RESID 11 (T): C 176.138 176.138 175.051 1.087 RESID 11 (T): CA 60.910 60.910 59.006 1.904 RESID 11 (T): CB 72.028 72.028 70.724 1.304 RESID 11 (T): H 7.089 7.089 7.692 -0.603 RESID 12 (S): N 115.485 115.485 117.043 -1.558 RESID 12 (S): HA 4.072 4.072 4.229 -0.157 RESID 12 (S): C 175.207 175.207 175.308 -0.101 RESID 12 (S): CA 61.033 61.033 60.275 0.758 RESID 12 (S): CB 63.240 63.240 63.104 0.136 RESID 12 (S): H 9.215 9.215 8.829 0.386 RESID 13 (W): N 116.393 116.393 117.939 -1.546 RESID 13 (W): HA 4.761 4.761 4.600 0.161 RESID 13 (W): C 175.922 175.922 175.488 0.434 RESID 13 (W): CA 54.108 54.108 55.724 -1.616 RESID 13 (W): CB 29.773 29.773 28.427 1.346 RESID 13 (W): H 6.934 6.934 7.319 -0.385 RESID 14 (C): N 125.897 125.897 120.716 5.181 RESID 14 (C): HA 4.230 4.230 4.543 -0.313 RESID 14 (C): C 178.318 178.318 176.615 1.703 RESID 14 (C): CA 60.580 60.580 60.079 0.501 RESID 14 (C): CB 30.472 30.472 29.265 1.207 RESID 14 (C): H 6.254 6.254 7.181 -0.927 RESID 15 (G): N 119.671 119.671 111.859 7.812 RESID 15 (G): C 176.991 176.991 175.235 1.756 RESID 15 (G): CA 47.401 47.401 46.884 0.517 RESID 15 (G): H 9.023 9.023 9.067 -0.044 RESID 16 (Y): N 127.153 127.153 118.907 8.246 RESID 16 (Y): HA 4.251 4.251 4.662 -0.411 RESID 16 (Y): C 180.600 180.600 177.090 3.510 RESID 16 (Y): CA 61.912 61.912 57.548 4.364 RESID 16 (Y): CB 37.749 37.749 37.780 -0.031 RESID 16 (Y): H 9.567 9.567 7.917 1.650 RESID 17 (C): N 127.724 127.724 119.281 8.443 RESID 17 (C): HA 3.796 3.796 4.036 -0.240 RESID 17 (C): C 176.170 176.170 176.461 -0.291 RESID 17 (C): CA 64.998 64.998 62.508 2.490 RESID 17 (C): CB 28.616 28.616 27.372 1.244 RESID 17 (C): H 9.819 9.819 7.498 2.321 RESID 18 (L): N 120.018 120.018 118.557 1.461 RESID 18 (L): HA 3.956 3.956 4.211 -0.255 RESID 18 (L): C 179.462 179.462 178.691 0.771 RESID 18 (L): CA 58.651 58.651 56.693 1.958 RESID 18 (L): CB 41.547 41.547 40.006 1.541 RESID 18 (L): H 7.780 7.780 8.031 -0.251 RESID 19 (R): N 119.445 119.445 121.103 -1.658 RESID 19 (R): HA 3.996 3.996 4.041 -0.045 RESID 19 (R): C 179.106 179.106 178.371 0.735 RESID 19 (R): CA 60.002 60.002 58.436 1.566 RESID 19 (R): CB 30.420 30.420 29.597 0.823 RESID 19 (R): H 8.115 8.115 7.913 0.202 RESID 20 (L): N 120.995 120.995 120.139 0.856 RESID 20 (L): HA 4.304 4.304 4.106 0.198 RESID 20 (L): C 178.174 178.174 178.129 0.045 RESID 20 (L): CA 57.978 57.978 57.717 0.261 RESID 20 (L): CB 40.945 40.945 41.635 -0.690 RESID 20 (L): H 7.999 7.999 8.545 -0.546 RESID 21 (K): N 118.260 118.260 118.967 -0.707 RESID 21 (K): HA 3.338 3.338 3.716 -0.378 RESID 21 (K): C 179.192 179.192 179.254 -0.062 RESID 21 (K): CA 61.415 61.415 59.106 2.309 RESID 21 (K): CB 31.791 31.791 31.260 0.531 RESID 21 (K): H 8.106 8.106 7.651 0.455 RESID 22 (T): N 115.320 115.320 116.705 -1.385 RESID 22 (T): HA 3.906 3.906 4.015 -0.109 RESID 22 (T): C 176.569 176.569 176.094 0.475 RESID 22 (T): CA 66.851 66.851 67.034 -0.184 RESID 22 (T): CB 68.873 68.873 68.322 0.551 RESID 22 (T): H 8.157 8.157 8.107 0.050 RESID 23 (A): N 125.271 125.271 124.268 1.003 RESID 23 (A): HA 4.304 4.304 4.072 0.232 RESID 23 (A): C 181.072 181.072 179.686 1.386 RESID 23 (A): CA 55.083 55.083 55.133 -0.050 RESID 23 (A): CB 19.095 19.095 18.093 1.002 RESID 23 (A): H 7.956 7.956 7.888 0.068 RESID 24 (L): N 120.236 120.236 117.203 3.033 RESID 24 (L): HA 4.028 4.028 3.928 0.100 RESID 24 (L): C 179.677 179.677 179.322 0.355 RESID 24 (L): CA 58.881 58.881 57.698 1.183 RESID 24 (L): CB 40.004 40.004 41.560 -1.556 RESID 24 (L): H 8.943 8.943 8.101 0.842 RESID 25 (T): N 118.461 118.461 116.055 2.406 RESID 25 (T): HA 4.211 4.211 4.116 0.095 RESID 25 (T): C 178.558 178.558 177.261 1.297 RESID 25 (T): CA 67.151 67.151 66.820 0.331 RESID 25 (T): CB 68.653 68.653 68.820 -0.167 RESID 25 (T): H 8.573 8.573 7.973 0.600 RESID 26 (A): N 126.132 126.132 123.827 2.305 RESID 26 (A): HA 4.189 4.189 4.106 0.083 RESID 26 (A): C 178.576 178.576 178.518 0.058 RESID 26 (A): CA 55.161 55.161 54.889 0.272 RESID 26 (A): CB 17.902 17.902 18.321 -0.419 RESID 26 (A): H 8.356 8.356 8.402 -0.046 RESID 27 (N): N 114.678 114.678 113.786 0.892 RESID 27 (N): HA 4.685 4.685 4.746 -0.061 RESID 27 (N): C 172.743 172.743 174.444 -1.701 RESID 27 (N): CA 53.767 53.767 52.792 0.975 RESID 27 (N): CB 40.638 40.638 39.158 1.480 RESID 27 (N): H 7.473 7.473 7.566 -0.093 RESID 28 (R): N 115.726 115.726 116.046 -0.320 RESID 28 (R): HA 3.950 3.950 4.007 -0.057 RESID 28 (R): C 175.079 175.079 174.808 0.271 RESID 28 (R): CA 57.092 57.092 56.801 0.291 RESID 28 (R): CB 26.396 26.396 27.386 -0.990 RESID 28 (R): H 8.164 8.164 7.629 0.535 RESID 29 (I): N 121.060 121.060 119.352 1.708 RESID 29 (I): HA 4.104 4.104 4.296 -0.192 RESID 29 (I): C 175.053 175.053 175.162 -0.109 RESID 29 (I): CA 60.615 60.615 59.945 0.670 RESID 29 (I): CB 38.596 38.596 39.973 -1.377 RESID 29 (I): H 8.026 8.026 8.304 -0.278 RESID 30 (A): N 131.170 131.170 130.729 0.441 RESID 30 (A): HA 4.180 4.180 4.360 -0.180 RESID 30 (A): C 176.389 176.389 176.037 0.352 RESID 30 (A): CA 51.873 51.873 52.316 -0.443 RESID 30 (A): CB 19.603 19.603 19.242 0.361 RESID 30 (A): H 8.330 8.330 8.445 -0.115 RESID 31 (Y): N 114.343 114.343 119.610 -5.267 RESID 31 (Y): HA 5.083 5.083 4.902 0.181 RESID 31 (Y): C 173.462 173.462 173.797 -0.335 RESID 31 (Y): CA 55.514 55.514 55.698 -0.184 RESID 31 (Y): CB 41.073 41.073 40.899 0.174 RESID 31 (Y): H 7.532 7.532 7.900 -0.368 RESID 32 (D): N 121.053 121.053 120.782 0.271 RESID 32 (D): HA 4.929 4.929 4.903 0.026 RESID 32 (D): C 174.554 174.554 174.407 0.147 RESID 32 (D): CA 52.945 52.945 53.562 -0.617 RESID 32 (D): CB 42.657 42.657 44.713 -2.056 RESID 32 (D): H 8.475 8.475 9.082 -0.607 RESID 33 (E): N 125.205 125.205 120.957 4.248 RESID 33 (E): HA 5.169 5.169 5.085 0.084 RESID 33 (E): C 175.104 175.104 174.752 0.352 RESID 33 (E): CA 54.565 54.565 54.846 -0.281 RESID 33 (E): CB 32.354 32.354 33.463 -1.109 RESID 33 (E): H 8.856 8.856 8.627 0.229 RESID 34 (V): N 128.952 128.952 121.983 6.969 RESID 34 (V): HA 4.039 4.039 4.498 -0.459 RESID 34 (V): C 173.527 173.527 173.733 -0.206 RESID 34 (V): CA 61.477 61.477 60.312 1.165 RESID 34 (V): CB 34.258 34.258 34.806 -0.548 RESID 34 (V): H 8.765 8.765 8.584 0.181 RESID 35 (D): N 127.285 127.285 124.988 2.297 RESID 35 (D): HA 4.971 4.971 5.176 -0.205 RESID 35 (D): C 179.431 179.431 176.995 2.436 RESID 35 (D): CA 52.699 52.699 53.039 -0.340 RESID 35 (D): CB 41.969 41.969 42.631 -0.662 RESID 35 (D): H 8.406 8.406 8.270 0.136 RESID 36 (I): N 120.558 120.558 114.218 6.340 RESID 36 (I): HA 4.344 4.344 4.451 -0.107 RESID 36 (I): C 177.085 177.085 176.288 0.797 RESID 36 (I): CA 63.818 63.818 62.077 1.741 RESID 36 (I): CB 37.927 37.927 37.904 0.023 RESID 36 (I): H 9.093 9.093 7.995 1.098 RESID 37 (E): N 121.671 121.671 118.950 2.721 RESID 37 (E): HA 4.150 4.150 4.206 -0.056 RESID 37 (E): C 177.162 177.162 177.230 -0.068 RESID 37 (E): CA 58.350 58.350 58.138 0.212 RESID 37 (E): CB 29.170 29.170 30.443 -1.273 RESID 37 (E): H 8.803 8.803 8.314 0.489 RESID 38 (H): N 114.690 114.690 117.556 -2.866 RESID 38 (H): HA 4.873 4.873 4.479 0.394 RESID 38 (H): C 174.121 174.121 175.624 -1.503 RESID 38 (H): CA 55.160 55.160 58.130 -2.970 RESID 38 (H): CB 30.938 30.938 30.913 0.024 RESID 38 (H): H 7.718 7.718 8.806 -1.088 RESID 39 (N): N 118.085 118.085 118.507 -0.422 RESID 39 (N): HA 4.904 4.904 4.747 0.157 RESID 39 (N): C 173.612 173.612 174.877 -1.265 RESID 39 (N): CA 52.688 52.688 52.470 0.218 RESID 39 (N): CB 39.540 39.540 38.942 0.598 RESID 39 (N): H 7.100 7.100 7.686 -0.586 RESID 40 (R): N 126.810 126.810 126.765 0.045 RESID 40 (R): HA 4.150 4.150 3.959 0.191 RESID 40 (R): C 178.335 178.335 177.430 0.905 RESID 40 (R): CA 59.428 59.428 60.319 -0.891 RESID 40 (R): CB 29.936 29.936 30.331 -0.395 RESID 40 (R): H 8.781 8.781 8.363 0.418 RESID 41 (A): N 122.220 122.220 120.921 1.299 RESID 41 (A): HA 4.215 4.215 4.125 0.090 RESID 41 (A): C 181.210 181.210 179.240 1.970 RESID 41 (A): CA 55.061 55.061 54.602 0.459 RESID 41 (A): CB 17.757 17.757 17.779 -0.022 RESID 41 (A): H 8.463 8.463 8.413 0.050 RESID 42 (A): N 122.574 122.574 120.785 1.789 RESID 42 (A): HA 4.237 4.237 3.890 0.347 RESID 42 (A): C 178.954 178.954 179.186 -0.232 RESID 42 (A): CA 54.451 54.451 54.259 0.192 RESID 42 (A): CB 19.739 19.739 18.170 1.569 RESID 42 (A): H 7.991 7.991 7.347 0.644 RESID 43 (A): N 121.066 121.066 121.730 -0.664 RESID 43 (A): HA 3.808 3.808 3.990 -0.182 RESID 43 (A): C 180.048 180.048 179.652 0.396 RESID 43 (A): CA 56.153 56.153 55.143 1.010 RESID 43 (A): CB 17.981 17.981 18.244 -0.263 RESID 43 (A): H 8.138 8.138 7.927 0.211 RESID 44 (E): N 117.302 117.302 119.248 -1.946 RESID 44 (E): HA 3.957 3.957 4.040 -0.083 RESID 44 (E): C 179.671 179.671 178.262 1.409 RESID 44 (E): CA 58.957 58.957 59.404 -0.447 RESID 44 (E): CB 29.128 29.128 29.439 -0.311 RESID 44 (E): H 8.232 8.232 8.722 -0.490 RESID 45 (F): N 122.365 122.365 119.818 2.547 RESID 45 (F): HA 4.232 4.232 4.265 -0.033 RESID 45 (F): C 178.049 178.049 177.865 0.184 RESID 45 (F): CA 61.160 61.160 61.153 0.007 RESID 45 (F): CB 38.182 38.182 39.190 -1.008 RESID 45 (F): H 8.084 8.084 7.500 0.584 RESID 46 (V): N 120.108 120.108 119.195 0.913 RESID 46 (V): HA 2.938 2.938 3.464 -0.526 RESID 46 (V): C 178.854 178.854 178.007 0.847 RESID 46 (V): CA 67.122 67.122 65.592 1.530 RESID 46 (V): CB 31.127 31.127 31.763 -0.636 RESID 46 (V): H 8.324 8.324 8.476 -0.152 RESID 47 (G): N 106.139 106.139 106.246 -0.107 RESID 47 (G): C 176.669 176.669 175.792 0.877 RESID 47 (G): CA 46.679 46.679 46.846 -0.167 RESID 47 (G): H 8.135 8.135 8.375 -0.240 RESID 48 (S): N 118.815 118.815 115.852 2.963 RESID 48 (S): HA 4.197 4.197 4.288 -0.091 RESID 48 (S): C 176.535 176.535 175.346 1.189 RESID 48 (S): CA 61.406 61.406 60.514 0.892 RESID 48 (S): CB 62.702 62.702 63.776 -1.075 RESID 48 (S): H 8.007 8.007 7.685 0.322 RESID 49 (V): N 115.282 115.282 114.167 1.115 RESID 49 (V): HA 4.318 4.318 4.104 0.214 RESID 49 (V): C 175.840 175.840 174.192 1.648 RESID 49 (V): CA 62.180 62.180 60.632 1.548 RESID 49 (V): CB 31.266 31.266 30.963 0.303 RESID 49 (V): H 7.032 7.032 6.983 0.049 RESID 50 (N): N 119.756 119.756 119.432 0.324 RESID 50 (N): HA 5.109 5.109 4.779 0.330 RESID 50 (N): C 176.413 176.413 175.767 0.646 RESID 50 (N): CA 53.474 53.474 53.086 0.388 RESID 50 (N): CB 40.662 40.662 40.613 0.049 RESID 50 (N): H 7.365 7.365 7.232 0.133 RESID 51 (G): N 110.461 110.461 107.668 2.793 RESID 51 (G): C 174.958 174.958 174.823 0.135 RESID 51 (G): CA 47.509 47.509 45.384 2.125 RESID 51 (G): H 8.534 8.534 8.769 -0.235 RESID 52 (G): N 106.648 106.648 115.411 -8.763 RESID 52 (G): C 174.101 174.101 174.248 -0.147 RESID 52 (G): CA 44.416 44.416 45.386 -0.970 RESID 52 (G): H 8.819 8.819 8.064 0.755 RESID 53 (N): N 119.237 119.237 122.806 -3.569 RESID 53 (N): HA 4.730 4.730 4.732 -0.002 RESID 53 (N): C 174.758 174.758 175.062 -0.304 RESID 53 (N): CA 52.637 52.637 51.875 0.762 RESID 53 (N): CB 40.147 40.147 39.702 0.445 RESID 53 (N): H 7.337 7.337 8.345 -1.008 RESID 54 (R): N 124.880 124.880 122.319 2.561 RESID 54 (R): HA 4.113 4.113 4.589 -0.476 RESID 54 (R): C 174.761 174.761 175.742 -0.981 RESID 54 (R): CA 55.176 55.176 56.339 -1.163 RESID 54 (R): CB 27.519 27.519 28.138 -0.619 RESID 54 (R): H 8.773 8.773 8.660 0.113 RESID 55 (T): N 117.868 117.868 118.695 -0.827 RESID 55 (T): HA 4.000 4.000 4.718 -0.718 RESID 55 (T): C 172.262 172.262 172.485 -0.223 RESID 55 (T): CA 63.305 63.305 62.607 0.698 RESID 55 (T): CB 69.241 69.241 70.457 -1.216 RESID 55 (T): H 6.979 6.979 9.934 -2.955 RESID 56 (V): N 117.571 117.571 117.484 0.087 RESID 56 (V): HA 4.650 4.650 4.871 -0.221 RESID 56 (V): C 172.088 172.088 173.555 -1.467 RESID 56 (V): CA 57.163 57.163 57.875 -0.712 RESID 56 (V): CB 33.933 33.933 34.060 -0.127 RESID 56 (V): H 8.042 8.042 8.605 -0.563 RESID 57 (P): HA 5.318 5.318 5.105 0.213 RESID 57 (P): C 177.528 177.528 176.419 1.109 RESID 57 (P): CA 61.782 61.782 62.877 -1.095 RESID 57 (P): CB 34.335 34.335 32.165 2.170 RESID 58 (T): N 121.164 121.164 117.956 3.208 RESID 58 (T): HA 5.042 5.042 5.000 0.042 RESID 58 (T): C 172.430 172.430 173.747 -1.317 RESID 58 (T): CA 63.593 63.593 61.628 1.965 RESID 58 (T): CB 71.690 71.690 72.239 -0.549 RESID 58 (T): H 8.288 8.288 8.600 -0.312 RESID 59 (V): N 127.110 127.110 119.591 7.519 RESID 59 (V): HA 4.928 4.928 4.880 0.048 RESID 59 (V): C 173.138 173.138 174.037 -0.899 RESID 59 (V): CA 60.487 60.487 59.508 0.979 RESID 59 (V): CB 33.914 33.914 32.930 0.984 RESID 59 (V): H 9.379 9.379 8.672 0.707 RESID 60 (K): N 126.644 126.644 126.297 0.347 RESID 60 (K): HA 5.361 5.361 5.290 0.071 RESID 60 (K): C 175.442 175.442 175.820 -0.378 RESID 60 (K): CA 54.646 54.646 54.304 0.342 RESID 60 (K): CB 37.493 37.493 35.103 2.390 RESID 60 (K): H 9.285 9.285 8.644 0.641 RESID 61 (F): N 126.808 126.808 124.341 2.467 RESID 61 (F): HA 4.732 4.732 4.786 -0.054 RESID 61 (F): C 178.125 178.125 177.336 0.789 RESID 61 (F): CA 58.056 58.056 58.201 -0.145 RESID 61 (F): CB 41.219 41.219 40.010 1.209 RESID 61 (F): H 9.044 9.044 9.435 -0.391 RESID 62 (A): N 123.447 123.447 125.351 -1.904 RESID 62 (A): HA 4.147 4.147 4.087 0.060 RESID 62 (A): C 177.730 177.730 177.481 0.249 RESID 62 (A): CA 54.923 54.923 54.613 0.310 RESID 62 (A): CB 19.249 19.249 18.544 0.705 RESID 62 (A): H 9.788 9.788 8.636 1.152 RESID 63 (D): N 113.469 113.469 115.845 -2.376 RESID 63 (D): HA 4.580 4.580 4.588 -0.008 RESID 63 (D): C 177.033 177.033 177.270 -0.237 RESID 63 (D): CA 53.116 53.116 53.789 -0.673 RESID 63 (D): CB 40.037 40.037 40.549 -0.512 RESID 63 (D): H 7.663 7.663 7.924 -0.261 RESID 64 (G): N 109.384 109.384 109.071 0.313 RESID 64 (G): C 173.663 173.663 174.133 -0.470 RESID 64 (G): CA 45.324 45.324 44.966 0.358 RESID 64 (G): H 8.362 8.362 8.154 0.208 RESID 65 (S): N 117.882 117.882 116.143 1.739 RESID 65 (S): HA 4.562 4.562 4.906 -0.344 RESID 65 (S): C 173.569 173.569 173.773 -0.204 RESID 65 (S): CA 58.949 58.949 57.448 1.501 RESID 65 (S): CB 64.638 64.638 65.559 -0.921 RESID 65 (S): H 8.283 8.283 8.259 0.024 RESID 66 (T): N 106.791 106.791 113.431 -6.640 RESID 66 (T): HA 6.288 6.288 5.772 0.516 RESID 66 (T): C 175.785 175.785 174.035 1.750 RESID 66 (T): CA 59.427 59.427 60.692 -1.265 RESID 66 (T): CB 72.988 72.988 71.763 1.225 RESID 66 (T): H 8.226 8.226 8.395 -0.169 RESID 67 (L): N 117.788 117.788 125.263 -7.475 RESID 67 (L): HA 4.849 4.849 4.750 0.099 RESID 67 (L): C 175.963 175.963 176.432 -0.469 RESID 67 (L): CA 54.683 54.683 53.675 1.008 RESID 67 (L): CB 47.334 47.334 45.146 2.188 RESID 67 (L): H 8.773 8.773 8.521 0.252 RESID 68 (T): N 120.907 120.907 118.558 2.349 RESID 68 (T): HA 4.564 4.564 4.165 0.399 RESID 68 (T): C 173.237 173.237 174.859 -1.622 RESID 68 (T): CA 62.985 62.985 63.028 -0.043 RESID 68 (T): CB 69.060 69.060 69.298 -0.238 RESID 68 (T): H 9.171 9.171 8.651 0.520 RESID 69 (N): N 123.642 123.642 122.247 1.395 RESID 69 (N): HA 4.260 4.260 4.319 -0.059 RESID 69 (N): C 173.221 173.221 173.381 -0.160 RESID 69 (N): CA 53.660 53.660 52.935 0.725 RESID 69 (N): CB 38.251 38.251 37.141 1.110 RESID 69 (N): H 9.288 9.288 8.236 1.052 RESID 70 (P): HA 4.814 4.814 4.635 0.179 RESID 70 (P): C 176.468 176.468 176.027 0.441 RESID 70 (P): CA 62.766 62.766 61.928 0.838 RESID 70 (P): CB 32.409 32.409 33.196 -0.787 RESID 71 (S): N 114.367 114.367 115.124 -0.757 RESID 71 (S): HA 4.623 4.623 4.467 0.156 RESID 71 (S): C 176.365 176.365 175.925 0.440 RESID 71 (S): CA 56.490 56.490 57.150 -0.660 RESID 71 (S): CB 65.746 65.746 64.756 0.990 RESID 71 (S): H 8.746 8.746 8.146 0.600 RESID 72 (A): N 123.713 123.713 124.155 -0.442 RESID 72 (A): HA 3.761 3.761 4.026 -0.265 RESID 72 (A): C 179.541 179.541 178.897 0.644 RESID 72 (A): CA 55.904 55.904 55.154 0.750 RESID 72 (A): CB 17.982 17.982 17.914 0.068 RESID 72 (A): H 9.318 9.318 8.720 0.598 RESID 73 (D): N 116.546 116.546 115.000 1.546 RESID 73 (D): HA 4.334 4.334 4.378 -0.044 RESID 73 (D): C 179.269 179.269 178.472 0.797 RESID 73 (D): CA 57.578 57.578 56.705 0.873 RESID 73 (D): CB 40.305 40.305 40.017 0.288 RESID 73 (D): H 8.247 8.247 8.786 -0.539 RESID 74 (E): N 122.270 122.270 119.659 2.611 RESID 74 (E): HA 4.015 4.015 4.238 -0.223 RESID 74 (E): C 180.037 180.037 178.971 1.066 RESID 74 (E): CA 59.188 59.188 58.495 0.693 RESID 74 (E): CB 30.031 30.031 29.783 0.248 RESID 74 (E): H 7.879 7.879 7.563 0.316 RESID 75 (V): N 120.570 120.570 117.238 3.332 RESID 75 (V): HA 3.677 3.677 3.975 -0.298 RESID 75 (V): C 177.019 177.019 177.859 -0.840 RESID 75 (V): CA 67.228 67.228 66.415 0.812 RESID 75 (V): CB 31.233 31.233 31.425 -0.192 RESID 75 (V): H 7.954 7.954 8.236 -0.282 RESID 76 (K): N 118.912 118.912 120.266 -1.354 RESID 76 (K): HA 3.836 3.836 3.994 -0.158 RESID 76 (K): C 178.149 178.149 178.764 -0.615 RESID 76 (K): CA 60.418 60.418 59.623 0.795 RESID 76 (K): CB 32.404 32.404 31.954 0.450 RESID 76 (K): H 8.363 8.363 7.948 0.415 RESID 77 (A): N 119.071 119.071 120.265 -1.194 RESID 77 (A): HA 4.072 4.072 4.124 -0.052 RESID 77 (A): C 180.429 180.429 179.063 1.366 RESID 77 (A): CA 54.838 54.838 54.688 0.150 RESID 77 (A): CB 18.161 18.161 18.122 0.039 RESID 77 (A): H 7.942 7.942 7.805 0.137 RESID 78 (K): N 120.160 120.160 117.607 2.553 RESID 78 (K): HA 3.981 3.981 4.126 -0.145 RESID 78 (K): C 177.947 177.947 178.640 -0.693 RESID 78 (K): CA 58.049 58.049 57.986 0.063 RESID 78 (K): CB 31.330 31.330 32.320 -0.990 RESID 78 (K): H 7.489 7.489 7.372 0.117 RESID 79 (L): N 118.876 118.876 122.808 -3.932 RESID 79 (L): HA 4.040 4.040 4.047 -0.007 RESID 79 (L): C 180.288 180.288 177.963 2.325 RESID 79 (L): CA 58.127 58.127 57.853 0.274 RESID 79 (L): CB 41.742 41.742 41.814 -0.072 RESID 79 (L): H 8.132 8.132 8.227 -0.095 RESID 80 (V): N 118.811 118.811 118.254 0.557 RESID 80 (V): HA 3.729 3.729 3.453 0.276 RESID 80 (V): C 178.410 178.410 177.272 1.138 RESID 80 (V): CA 65.941 65.941 66.595 -0.654 RESID 80 (V): CB 31.971 31.971 31.563 0.408 RESID 80 (V): H 7.879 7.879 8.446 -0.567 RESID 81 (K): N 121.302 121.302 118.008 3.294 RESID 81 (K): HA 4.080 4.080 4.044 0.036 RESID 81 (K): C 179.478 179.478 178.415 1.063 RESID 81 (K): CA 58.974 58.974 58.605 0.369 RESID 81 (K): CB 32.512 32.512 32.475 0.037 RESID 81 (K): H 7.572 7.572 7.605 -0.033 RESID 82 (I): N 117.470 117.470 118.484 -1.014 RESID 82 (I): HA 3.941 3.941 3.875 0.066 RESID 82 (I): C 177.493 177.493 177.031 0.462 RESID 82 (I): CA 63.654 63.654 63.543 0.111 RESID 82 (I): CB 38.346 38.346 38.393 -0.047 RESID 82 (I): H 8.151 8.151 7.331 0.820 RESID 83 (A): N 123.344 123.344 119.522 3.822 RESID 83 (A): HA 4.272 4.272 4.294 -0.022 RESID 83 (A): C 179.129 179.129 177.565 1.564 RESID 83 (A): CA 53.934 53.934 52.710 1.224 RESID 83 (A): CB 18.724 18.724 20.633 -1.909 RESID 83 (A): H 7.857 7.857 8.181 -0.324 RESID 84 (G): N 105.945 105.945 107.462 -1.517 RESID 84 (G): C 174.789 174.789 173.525 1.264 RESID 84 (G): CA 45.851 45.851 44.948 0.903 RESID 84 (G): H 8.013 8.013 7.773 0.240 RESID 85 (L): N 120.804 120.804 123.538 -2.734 RESID 85 (L): HA 4.267 4.267 4.584 -0.317 RESID 85 (L): C 177.621 177.621 175.873 1.748 RESID 85 (L): CA 55.529 55.529 54.197 1.332 RESID 85 (L): CB 42.407 42.407 43.925 -1.518 RESID 85 (L): H 7.715 7.715 7.344 0.371 RESID 86 (E): N 120.463 120.463 122.062 -1.599 RESID 86 (E): HA 4.150 4.150 3.920 0.230 RESID 86 (E): C 176.358 176.358 174.707 1.651 RESID 86 (E): CA 56.941 56.941 57.115 -0.174 RESID 86 (E): CB 30.177 30.177 28.290 1.887 RESID 86 (E): H 8.207 8.207 8.540 -0.333 RESID 87 (H): N 119.416 119.416 118.947 0.469 RESID 87 (H): HA 4.611 4.611 4.664 -0.053 RESID 87 (H): C 174.995 174.995 175.157 -0.162 RESID 87 (H): CA 56.093 56.093 55.435 0.658 RESID 87 (H): CB 30.318 30.318 31.089 -0.771 RESID 87 (H): H 8.203 8.203 8.351 -0.148 N HA C CA CB H RESID 3 (T): 7.851 -0.026 0.314 -0.341 0.796 0.163 RESID 4 (A): 3.322 -0.409 1.459 0.772 -1.154 0.867 RESID 5 (A): 1.952 -0.455 0.538 0.689 -2.474 -0.948 RESID 6 (L): 3.509 -0.595 0.708 1.143 1.089 -0.087 RESID 7 (T): 0.374 0.043 -1.620 -0.239 1.241 -0.673 RESID 8 (I): -2.561 0.549 -1.905 -2.012 1.224 -0.019 RESID 9 (Y): 0.753 0.013 1.183 0.991 0.042 0.135 RESID 10 (T): -4.836 0.601 2.217 -1.457 1.899 0.424 RESID 11 (T): -10.270 -0.078 1.087 1.904 1.304 -0.603 RESID 12 (S): -1.558 -0.157 -0.101 0.758 0.136 0.386 RESID 13 (W): -1.546 0.161 0.434 -1.616 1.346 -0.385 RESID 14 (C): 5.181 -0.313 1.703 0.501 1.207 -0.927 RESID 15 (G): 7.812 ----- 1.756 0.517 ----- -0.044 RESID 16 (Y): 8.246 -0.411 3.510 4.364 -0.031 1.650 RESID 17 (C): 8.443 -0.240 -0.291 2.490 1.244 2.321 RESID 18 (L): 1.461 -0.255 0.771 1.958 1.541 -0.251 RESID 19 (R): -1.658 -0.045 0.735 1.566 0.823 0.202 RESID 20 (L): 0.856 0.198 0.045 0.261 -0.690 -0.546 RESID 21 (K): -0.707 -0.378 -0.062 2.309 0.531 0.455 RESID 22 (T): -1.385 -0.109 0.475 -0.184 0.551 0.050 RESID 23 (A): 1.003 0.232 1.386 -0.050 1.002 0.068 RESID 24 (L): 3.033 0.100 0.355 1.183 -1.556 0.842 RESID 25 (T): 2.406 0.095 1.297 0.331 -0.167 0.600 RESID 26 (A): 2.305 0.083 0.058 0.272 -0.419 -0.046 RESID 27 (N): 0.892 -0.061 -1.701 0.975 1.480 -0.093 RESID 28 (R): -0.320 -0.057 0.271 0.291 -0.990 0.535 RESID 29 (I): 1.708 -0.192 -0.109 0.670 -1.377 -0.278 RESID 30 (A): 0.441 -0.180 0.352 -0.443 0.361 -0.115 RESID 31 (Y): -5.267 0.181 -0.335 -0.184 0.174 -0.368 RESID 32 (D): 0.271 0.026 0.147 -0.617 -2.056 -0.607 RESID 33 (E): 4.248 0.084 0.352 -0.281 -1.109 0.229 RESID 34 (V): 6.969 -0.459 -0.206 1.165 -0.548 0.181 RESID 35 (D): 2.297 -0.205 2.436 -0.340 -0.662 0.136 RESID 36 (I): 6.340 -0.107 0.797 1.741 0.023 1.098 RESID 37 (E): 2.721 -0.056 -0.068 0.212 -1.273 0.489 RESID 38 (H): -2.866 0.394 -1.503 -2.970 0.024 -1.088 RESID 39 (N): -0.422 0.157 -1.265 0.218 0.598 -0.586 RESID 40 (R): 0.045 0.191 0.905 -0.891 -0.395 0.418 RESID 41 (A): 1.299 0.090 1.970 0.459 -0.022 0.050 RESID 42 (A): 1.789 0.347 -0.232 0.192 1.569 0.644 RESID 43 (A): -0.664 -0.182 0.396 1.010 -0.263 0.211 RESID 44 (E): -1.946 -0.083 1.409 -0.447 -0.311 -0.490 RESID 45 (F): 2.547 -0.033 0.184 0.007 -1.008 0.584 RESID 46 (V): 0.913 -0.526 0.847 1.530 -0.636 -0.152 RESID 47 (G): -0.107 ----- 0.877 -0.167 ----- -0.240 RESID 48 (S): 2.963 -0.091 1.189 0.892 -1.075 0.322 RESID 49 (V): 1.115 0.214 1.648 1.548 0.303 0.049 RESID 50 (N): 0.324 0.330 0.646 0.388 0.049 0.133 RESID 51 (G): 2.793 ----- 0.135 2.125 ----- -0.235 RESID 52 (G): -8.763 ----- -0.147 -0.970 ----- 0.755 RESID 53 (N): -3.569 -0.002 -0.304 0.762 0.445 -1.008 RESID 54 (R): 2.561 -0.476 -0.981 -1.163 -0.619 0.113 RESID 55 (T): -0.827 -0.718 -0.223 0.698 -1.216 -2.955 RESID 56 (V): 0.087 -0.221 -1.467 -0.712 -0.127 -0.563 RESID 57 (P): ----- 0.213 1.109 -1.095 2.170 ----- RESID 58 (T): 3.208 0.042 -1.317 1.965 -0.549 -0.312 RESID 59 (V): 7.519 0.048 -0.899 0.979 0.984 0.707 RESID 60 (K): 0.347 0.071 -0.378 0.342 2.390 0.641 RESID 61 (F): 2.467 -0.054 0.789 -0.145 1.209 -0.391 RESID 62 (A): -1.904 0.060 0.249 0.310 0.705 1.152 RESID 63 (D): -2.376 -0.008 -0.237 -0.673 -0.512 -0.261 RESID 64 (G): 0.313 ----- -0.470 0.358 ----- 0.208 RESID 65 (S): 1.739 -0.344 -0.204 1.501 -0.921 0.024 RESID 66 (T): -6.640 0.516 1.750 -1.265 1.225 -0.169 RESID 67 (L): -7.475 0.099 -0.469 1.008 2.188 0.252 RESID 68 (T): 2.349 0.399 -1.622 -0.043 -0.238 0.520 RESID 69 (N): 1.395 -0.059 -0.160 0.725 1.110 1.052 RESID 70 (P): ----- 0.179 0.441 0.838 -0.787 ----- RESID 71 (S): -0.757 0.156 0.440 -0.660 0.990 0.600 RESID 72 (A): -0.442 -0.265 0.644 0.750 0.068 0.598 RESID 73 (D): 1.546 -0.044 0.797 0.873 0.288 -0.539 RESID 74 (E): 2.611 -0.223 1.066 0.693 0.248 0.316 RESID 75 (V): 3.332 -0.298 -0.840 0.812 -0.192 -0.282 RESID 76 (K): -1.354 -0.158 -0.615 0.795 0.450 0.415 RESID 77 (A): -1.194 -0.052 1.366 0.150 0.039 0.137 RESID 78 (K): 2.553 -0.145 -0.693 0.063 -0.990 0.117 RESID 79 (L): -3.932 -0.007 2.325 0.274 -0.072 -0.095 RESID 80 (V): 0.557 0.276 1.138 -0.654 0.408 -0.567 RESID 81 (K): 3.294 0.036 1.063 0.369 0.037 -0.033 RESID 82 (I): -1.014 0.066 0.462 0.111 -0.047 0.820 RESID 83 (A): 3.822 -0.022 1.564 1.224 -1.909 -0.324 RESID 84 (G): -1.517 ----- 1.264 0.903 ----- 0.240 RESID 85 (L): -2.734 -0.317 1.748 1.332 -1.518 0.371 RESID 86 (E): -1.599 0.230 1.651 -0.174 1.887 -0.333 RESID 87 (H): 0.469 -0.053 -0.162 0.658 -0.771 -0.148 DATA CS_STAT_INFO N RMS: 3.566 ppm Count: 83 Average Difference: -0.676 +/- 3.523 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 92 Average Difference: -0.001 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 1.111 ppm Count: 86 Average Difference: -0.383 +/- 1.049 ppm DATA CS_STAT_INFO CA RMS: 1.148 ppm Count: 86 Average Difference: -0.373 +/- 1.092 ppm DATA CS_STAT_INFO CB RMS: 1.059 ppm Count: 80 Average Difference: -0.131 +/- 1.058 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 83 Average Difference: -0.066 +/- 0.665 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.201 4.201 4.289 -0.088 RESID 2 (V): C 175.807 175.807 176.146 -0.339 RESID 2 (V): CA 62.405 62.405 62.134 0.271 RESID 2 (V): CB 32.771 32.771 32.742 0.029 RESID 3 (T): N 119.400 119.400 121.635 -2.235 RESID 3 (T): HA 4.264 4.264 4.197 0.067 RESID 3 (T): C 173.768 173.768 175.098 -1.330 RESID 3 (T): CA 61.695 61.695 63.584 -1.889 RESID 3 (T): CB 69.866 69.866 69.165 0.701 RESID 3 (T): H 8.275 8.275 8.471 -0.196 RESID 4 (A): N 126.744 126.744 123.605 3.139 RESID 4 (A): HA 4.186 4.186 4.546 -0.360 RESID 4 (A): C 177.004 177.004 176.016 0.988 RESID 4 (A): CA 52.136 52.136 50.692 1.444 RESID 4 (A): CB 19.538 19.538 18.236 1.302 RESID 4 (A): H 8.389 8.389 7.902 0.487 RESID 5 (A): N 123.625 123.625 123.892 -0.267 RESID 5 (A): HA 4.265 4.265 4.227 0.038 RESID 5 (A): C 176.349 176.349 176.272 0.077 RESID 5 (A): CA 52.924 52.924 54.477 -1.553 RESID 5 (A): CB 19.433 19.433 19.551 -0.118 RESID 5 (A): H 8.401 8.401 8.330 0.071 RESID 6 (L): N 116.180 116.180 110.114 6.066 RESID 6 (L): HA 4.619 4.619 5.314 -0.695 RESID 6 (L): C 175.053 175.053 174.778 0.275 RESID 6 (L): CA 54.302 54.302 52.839 1.463 RESID 6 (L): CB 44.422 44.422 45.527 -1.105 RESID 6 (L): H 7.503 7.503 7.450 0.053 RESID 7 (T): N 119.912 119.912 119.082 0.830 RESID 7 (T): HA 4.919 4.919 5.070 -0.151 RESID 7 (T): C 172.579 172.579 173.718 -1.139 RESID 7 (T): CA 61.651 61.651 61.393 0.258 RESID 7 (T): CB 70.791 70.791 70.036 0.755 RESID 7 (T): H 8.274 8.274 8.891 -0.617 RESID 8 (I): N 124.516 124.516 127.807 -3.291 RESID 8 (I): HA 4.657 4.657 4.174 0.483 RESID 8 (I): C 172.580 172.580 174.427 -1.847 RESID 8 (I): CA 59.183 59.183 60.877 -1.694 RESID 8 (I): CB 39.991 39.991 38.672 1.319 RESID 8 (I): H 9.057 9.057 9.057 0.000 RESID 9 (Y): N 128.834 128.834 127.992 0.842 RESID 9 (Y): HA 5.431 5.431 5.669 -0.238 RESID 9 (Y): C 176.588 176.588 175.444 1.144 RESID 9 (Y): CA 57.313 57.313 55.830 1.484 RESID 9 (Y): CB 39.309 39.309 39.443 -0.134 RESID 9 (Y): H 9.251 9.251 9.104 0.147 RESID 10 (T): N 112.113 112.113 117.291 -5.178 RESID 10 (T): HA 5.199 5.199 4.518 0.681 RESID 10 (T): C 175.024 175.024 172.996 2.028 RESID 10 (T): CA 59.817 59.817 61.102 -1.285 RESID 10 (T): CB 72.322 72.322 70.278 2.044 RESID 10 (T): H 8.775 8.775 8.382 0.393 RESID 11 (T): N 104.134 104.134 116.176 -12.042 RESID 11 (T): HA 4.571 4.571 4.802 -0.231 RESID 11 (T): C 176.138 176.138 175.656 0.482 RESID 11 (T): CA 60.910 60.910 59.564 1.346 RESID 11 (T): CB 72.028 72.028 70.626 1.402 RESID 11 (T): H 7.089 7.089 7.751 -0.662 RESID 12 (S): N 115.485 115.485 116.674 -1.189 RESID 12 (S): HA 4.072 4.072 4.348 -0.276 RESID 12 (S): C 175.207 175.207 175.332 -0.125 RESID 12 (S): CA 61.033 61.033 60.679 0.354 RESID 12 (S): CB 63.240 63.240 62.975 0.265 RESID 12 (S): H 9.215 9.215 8.946 0.269 RESID 13 (W): N 116.393 116.393 116.710 -0.317 RESID 13 (W): HA 4.761 4.761 4.704 0.057 RESID 13 (W): C 175.922 175.922 175.447 0.475 RESID 13 (W): CA 54.108 54.108 54.662 -0.554 RESID 13 (W): CB 29.773 29.773 28.605 1.168 RESID 13 (W): H 6.934 6.934 7.358 -0.424 RESID 14 (C): N 125.897 125.897 121.773 4.124 RESID 14 (C): HA 4.230 4.230 4.450 -0.220 RESID 14 (C): C 178.318 178.318 176.984 1.334 RESID 14 (C): CA 60.580 60.580 60.289 0.291 RESID 14 (C): CB 30.472 30.472 27.799 2.673 RESID 14 (C): H 6.254 6.254 7.239 -0.985 RESID 15 (G): N 119.671 119.671 113.452 6.219 RESID 15 (G): C 176.991 176.991 174.957 2.034 RESID 15 (G): CA 47.401 47.401 46.842 0.559 RESID 15 (G): H 9.023 9.023 8.861 0.162 RESID 16 (Y): N 127.153 127.153 118.112 9.041 RESID 16 (Y): HA 4.251 4.251 4.642 -0.391 RESID 16 (Y): C 180.600 180.600 176.909 3.691 RESID 16 (Y): CA 61.912 61.912 57.042 4.870 RESID 16 (Y): CB 37.749 37.749 37.470 0.279 RESID 16 (Y): H 9.567 9.567 7.539 2.028 RESID 17 (C): N 127.724 127.724 120.761 6.963 RESID 17 (C): HA 3.796 3.796 3.989 -0.193 RESID 17 (C): C 176.170 176.170 176.432 -0.262 RESID 17 (C): CA 64.998 64.998 63.884 1.114 RESID 17 (C): CB 28.616 28.616 27.187 1.429 RESID 17 (C): H 9.819 9.819 7.651 2.168 RESID 18 (L): N 120.018 120.018 115.881 4.137 RESID 18 (L): HA 3.956 3.956 4.218 -0.262 RESID 18 (L): C 179.462 179.462 178.495 0.967 RESID 18 (L): CA 58.651 58.651 57.212 1.439 RESID 18 (L): CB 41.547 41.547 41.157 0.390 RESID 18 (L): H 7.780 7.780 8.257 -0.477 RESID 19 (R): N 119.445 119.445 120.546 -1.101 RESID 19 (R): HA 3.996 3.996 4.157 -0.161 RESID 19 (R): C 179.106 179.106 178.916 0.190 RESID 19 (R): CA 60.002 60.002 57.851 2.151 RESID 19 (R): CB 30.420 30.420 29.090 1.330 RESID 19 (R): H 8.115 8.115 7.820 0.295 RESID 20 (L): N 120.995 120.995 121.858 -0.863 RESID 20 (L): HA 4.304 4.304 4.043 0.261 RESID 20 (L): C 178.174 178.174 178.301 -0.127 RESID 20 (L): CA 57.978 57.978 57.554 0.424 RESID 20 (L): CB 40.945 40.945 41.491 -0.546 RESID 20 (L): H 7.999 7.999 8.699 -0.700 RESID 21 (K): N 118.260 118.260 118.490 -0.230 RESID 21 (K): HA 3.338 3.338 3.785 -0.447 RESID 21 (K): C 179.192 179.192 179.192 0.000 RESID 21 (K): CA 61.415 61.415 59.118 2.296 RESID 21 (K): CB 31.791 31.791 31.481 0.310 RESID 21 (K): H 8.106 8.106 8.062 0.044 RESID 22 (T): N 115.320 115.320 112.658 2.662 RESID 22 (T): HA 3.906 3.906 4.079 -0.173 RESID 22 (T): C 176.569 176.569 176.438 0.131 RESID 22 (T): CA 66.851 66.851 65.748 1.103 RESID 22 (T): CB 68.873 68.873 68.229 0.644 RESID 22 (T): H 8.157 8.157 8.141 0.016 RESID 23 (A): N 125.271 125.271 124.681 0.590 RESID 23 (A): HA 4.304 4.304 4.096 0.208 RESID 23 (A): C 181.072 181.072 179.614 1.458 RESID 23 (A): CA 55.083 55.083 54.927 0.156 RESID 23 (A): CB 19.095 19.095 18.181 0.914 RESID 23 (A): H 7.956 7.956 7.981 -0.025 RESID 24 (L): N 120.236 120.236 117.733 2.503 RESID 24 (L): HA 4.028 4.028 3.970 0.058 RESID 24 (L): C 179.677 179.677 179.165 0.512 RESID 24 (L): CA 58.881 58.881 57.600 1.280 RESID 24 (L): CB 40.004 40.004 41.517 -1.513 RESID 24 (L): H 8.943 8.943 8.076 0.867 RESID 25 (T): N 118.461 118.461 114.079 4.382 RESID 25 (T): HA 4.211 4.211 4.145 0.066 RESID 25 (T): C 178.558 178.558 175.523 3.035 RESID 25 (T): CA 67.151 67.151 65.950 1.201 RESID 25 (T): CB 68.653 68.653 68.926 -0.273 RESID 25 (T): H 8.573 8.573 8.312 0.261 RESID 26 (A): N 126.132 126.132 122.649 3.483 RESID 26 (A): HA 4.189 4.189 4.299 -0.110 RESID 26 (A): C 178.576 178.576 178.805 -0.229 RESID 26 (A): CA 55.161 55.161 54.309 0.853 RESID 26 (A): CB 17.902 17.902 18.416 -0.514 RESID 26 (A): H 8.356 8.356 7.626 0.730 RESID 27 (N): N 114.678 114.678 114.740 -0.062 RESID 27 (N): HA 4.685 4.685 4.746 -0.061 RESID 27 (N): C 172.743 172.743 174.227 -1.484 RESID 27 (N): CA 53.767 53.767 53.069 0.698 RESID 27 (N): CB 40.638 40.638 38.805 1.833 RESID 27 (N): H 7.473 7.473 7.554 -0.081 RESID 28 (R): N 115.726 115.726 114.551 1.175 RESID 28 (R): HA 3.950 3.950 3.925 0.025 RESID 28 (R): C 175.079 175.079 175.132 -0.053 RESID 28 (R): CA 57.092 57.092 56.543 0.549 RESID 28 (R): CB 26.396 26.396 26.675 -0.279 RESID 28 (R): H 8.164 8.164 7.497 0.667 RESID 29 (I): N 121.060 121.060 119.747 1.313 RESID 29 (I): HA 4.104 4.104 4.157 -0.053 RESID 29 (I): C 175.053 175.053 175.634 -0.581 RESID 29 (I): CA 60.615 60.615 61.132 -0.517 RESID 29 (I): CB 38.596 38.596 38.521 0.075 RESID 29 (I): H 8.026 8.026 8.121 -0.095 RESID 30 (A): N 131.170 131.170 131.718 -0.548 RESID 30 (A): HA 4.180 4.180 4.483 -0.303 RESID 30 (A): C 176.389 176.389 175.829 0.560 RESID 30 (A): CA 51.873 51.873 51.793 0.080 RESID 30 (A): CB 19.603 19.603 19.722 -0.119 RESID 30 (A): H 8.330 8.330 8.516 -0.186 RESID 31 (Y): N 114.343 114.343 119.483 -5.140 RESID 31 (Y): HA 5.083 5.083 4.879 0.204 RESID 31 (Y): C 173.462 173.462 173.343 0.119 RESID 31 (Y): CA 55.514 55.514 55.476 0.038 RESID 31 (Y): CB 41.073 41.073 39.945 1.128 RESID 31 (Y): H 7.532 7.532 7.786 -0.254 RESID 32 (D): N 121.053 121.053 119.459 1.594 RESID 32 (D): HA 4.929 4.929 4.945 -0.016 RESID 32 (D): C 174.554 174.554 174.160 0.394 RESID 32 (D): CA 52.945 52.945 52.816 0.129 RESID 32 (D): CB 42.657 42.657 44.270 -1.613 RESID 32 (D): H 8.475 8.475 8.996 -0.521 RESID 33 (E): N 125.205 125.205 124.345 0.860 RESID 33 (E): HA 5.169 5.169 5.103 0.066 RESID 33 (E): C 175.104 175.104 174.865 0.239 RESID 33 (E): CA 54.565 54.565 54.840 -0.276 RESID 33 (E): CB 32.354 32.354 32.819 -0.465 RESID 33 (E): H 8.856 8.856 8.523 0.333 RESID 34 (V): N 128.952 128.952 124.604 4.348 RESID 34 (V): HA 4.039 4.039 4.461 -0.422 RESID 34 (V): C 173.527 173.527 173.902 -0.375 RESID 34 (V): CA 61.477 61.477 60.342 1.135 RESID 34 (V): CB 34.258 34.258 35.981 -1.723 RESID 34 (V): H 8.765 8.765 8.950 -0.185 RESID 35 (D): N 127.285 127.285 127.700 -0.415 RESID 35 (D): HA 4.971 4.971 5.109 -0.138 RESID 35 (D): C 179.431 179.431 177.803 1.628 RESID 35 (D): CA 52.699 52.699 53.863 -1.164 RESID 35 (D): CB 41.969 41.969 41.786 0.183 RESID 35 (D): H 8.406 8.406 8.610 -0.204 RESID 36 (I): N 120.558 120.558 119.431 1.127 RESID 36 (I): HA 4.344 4.344 4.209 0.135 RESID 36 (I): C 177.085 177.085 176.826 0.259 RESID 36 (I): CA 63.818 63.818 62.751 1.067 RESID 36 (I): CB 37.927 37.927 38.318 -0.391 RESID 36 (I): H 9.093 9.093 8.102 0.991 RESID 37 (E): N 121.671 121.671 119.918 1.753 RESID 37 (E): HA 4.150 4.150 4.095 0.055 RESID 37 (E): C 177.162 177.162 177.819 -0.657 RESID 37 (E): CA 58.350 58.350 58.922 -0.572 RESID 37 (E): CB 29.170 29.170 29.569 -0.399 RESID 37 (E): H 8.803 8.803 8.382 0.421 RESID 38 (H): N 114.690 114.690 116.757 -2.067 RESID 38 (H): HA 4.873 4.873 4.457 0.416 RESID 38 (H): C 174.121 174.121 175.835 -1.714 RESID 38 (H): CA 55.160 55.160 58.419 -3.259 RESID 38 (H): CB 30.938 30.938 30.657 0.281 RESID 38 (H): H 7.718 7.718 8.631 -0.913 RESID 39 (N): N 118.085 118.085 118.725 -0.640 RESID 39 (N): HA 4.904 4.904 4.773 0.131 RESID 39 (N): C 173.612 173.612 175.111 -1.499 RESID 39 (N): CA 52.688 52.688 52.740 -0.052 RESID 39 (N): CB 39.540 39.540 38.374 1.165 RESID 39 (N): H 7.100 7.100 7.664 -0.564 RESID 40 (R): N 126.810 126.810 126.390 0.420 RESID 40 (R): HA 4.150 4.150 3.846 0.304 RESID 40 (R): C 178.335 178.335 177.594 0.741 RESID 40 (R): CA 59.428 59.428 60.663 -1.236 RESID 40 (R): CB 29.936 29.936 30.281 -0.345 RESID 40 (R): H 8.781 8.781 7.695 1.086 RESID 41 (A): N 122.220 122.220 120.830 1.390 RESID 41 (A): HA 4.215 4.215 4.142 0.073 RESID 41 (A): C 181.210 181.210 178.818 2.392 RESID 41 (A): CA 55.061 55.061 54.526 0.535 RESID 41 (A): CB 17.757 17.757 17.856 -0.099 RESID 41 (A): H 8.463 8.463 8.512 -0.049 RESID 42 (A): N 122.574 122.574 121.694 0.880 RESID 42 (A): HA 4.237 4.237 3.867 0.370 RESID 42 (A): C 178.954 178.954 179.292 -0.338 RESID 42 (A): CA 54.451 54.451 54.106 0.345 RESID 42 (A): CB 19.739 19.739 17.684 2.055 RESID 42 (A): H 7.991 7.991 7.772 0.219 RESID 43 (A): N 121.066 121.066 121.069 -0.003 RESID 43 (A): HA 3.808 3.808 3.982 -0.174 RESID 43 (A): C 180.048 180.048 179.621 0.427 RESID 43 (A): CA 56.153 56.153 55.117 1.036 RESID 43 (A): CB 17.981 17.981 18.204 -0.223 RESID 43 (A): H 8.138 8.138 8.222 -0.084 RESID 44 (E): N 117.302 117.302 119.657 -2.355 RESID 44 (E): HA 3.957 3.957 4.048 -0.091 RESID 44 (E): C 179.671 179.671 178.558 1.113 RESID 44 (E): CA 58.957 58.957 59.017 -0.060 RESID 44 (E): CB 29.128 29.128 29.767 -0.639 RESID 44 (E): H 8.232 8.232 7.835 0.397 RESID 45 (F): N 122.365 122.365 120.199 2.166 RESID 45 (F): HA 4.232 4.232 4.173 0.059 RESID 45 (F): C 178.049 178.049 177.975 0.074 RESID 45 (F): CA 61.160 61.160 60.908 0.252 RESID 45 (F): CB 38.182 38.182 39.217 -1.035 RESID 45 (F): H 8.084 8.084 8.300 -0.216 RESID 46 (V): N 120.108 120.108 115.573 4.535 RESID 46 (V): HA 2.938 2.938 3.513 -0.575 RESID 46 (V): C 178.854 178.854 178.316 0.538 RESID 46 (V): CA 67.122 67.122 65.079 2.043 RESID 46 (V): CB 31.127 31.127 31.183 -0.056 RESID 46 (V): H 8.324 8.324 8.473 -0.149 RESID 47 (G): N 106.139 106.139 108.721 -2.582 RESID 47 (G): C 176.669 176.669 175.714 0.955 RESID 47 (G): CA 46.679 46.679 46.944 -0.265 RESID 47 (G): H 8.135 8.135 8.180 -0.045 RESID 48 (S): N 118.815 118.815 116.292 2.523 RESID 48 (S): HA 4.197 4.197 4.411 -0.214 RESID 48 (S): C 176.535 176.535 175.113 1.422 RESID 48 (S): CA 61.406 61.406 60.428 0.978 RESID 48 (S): CB 62.702 62.702 63.704 -1.002 RESID 48 (S): H 8.007 8.007 7.703 0.304 RESID 49 (V): N 115.282 115.282 113.737 1.545 RESID 49 (V): HA 4.318 4.318 4.252 0.066 RESID 49 (V): C 175.840 175.840 174.334 1.506 RESID 49 (V): CA 62.180 62.180 60.214 1.966 RESID 49 (V): CB 31.266 31.266 31.764 -0.498 RESID 49 (V): H 7.032 7.032 7.288 -0.256 RESID 50 (N): N 119.756 119.756 119.425 0.331 RESID 50 (N): HA 5.109 5.109 4.836 0.273 RESID 50 (N): C 176.413 176.413 176.137 0.276 RESID 50 (N): CA 53.474 53.474 53.494 -0.020 RESID 50 (N): CB 40.662 40.662 40.438 0.224 RESID 50 (N): H 7.365 7.365 7.307 0.058 RESID 51 (G): N 110.461 110.461 107.507 2.954 RESID 51 (G): C 174.958 174.958 174.729 0.229 RESID 51 (G): CA 47.509 47.509 44.875 2.634 RESID 51 (G): H 8.534 8.534 8.803 -0.269 RESID 52 (G): N 106.648 106.648 114.113 -7.465 RESID 52 (G): C 174.101 174.101 174.495 -0.394 RESID 52 (G): CA 44.416 44.416 45.473 -1.057 RESID 52 (G): H 8.819 8.819 8.048 0.771 RESID 53 (N): N 119.237 119.237 120.220 -0.983 RESID 53 (N): HA 4.730 4.730 5.002 -0.272 RESID 53 (N): C 174.758 174.758 174.386 0.372 RESID 53 (N): CA 52.637 52.637 51.864 0.773 RESID 53 (N): CB 40.147 40.147 39.892 0.255 RESID 53 (N): H 7.337 7.337 8.058 -0.721 RESID 54 (R): N 124.880 124.880 120.771 4.109 RESID 54 (R): HA 4.113 4.113 4.381 -0.268 RESID 54 (R): C 174.761 174.761 175.350 -0.589 RESID 54 (R): CA 55.176 55.176 57.090 -1.914 RESID 54 (R): CB 27.519 27.519 28.528 -1.009 RESID 54 (R): H 8.773 8.773 8.734 0.039 RESID 55 (T): N 117.868 117.868 117.966 -0.098 RESID 55 (T): HA 4.000 4.000 4.472 -0.472 RESID 55 (T): C 172.262 172.262 173.185 -0.923 RESID 55 (T): CA 63.305 63.305 62.195 1.110 RESID 55 (T): CB 69.241 69.241 70.759 -1.518 RESID 55 (T): H 6.979 6.979 9.673 -2.694 RESID 56 (V): N 117.571 117.571 121.023 -3.452 RESID 56 (V): HA 4.650 4.650 4.702 -0.052 RESID 56 (V): C 172.088 172.088 173.503 -1.415 RESID 56 (V): CA 57.163 57.163 58.073 -0.910 RESID 56 (V): CB 33.933 33.933 32.498 1.435 RESID 56 (V): H 8.042 8.042 8.826 -0.784 RESID 57 (P): HA 5.318 5.318 4.812 0.506 RESID 57 (P): C 177.528 177.528 176.649 0.879 RESID 57 (P): CA 61.782 61.782 62.981 -1.199 RESID 57 (P): CB 34.335 34.335 31.559 2.776 RESID 58 (T): N 121.164 121.164 120.291 0.873 RESID 58 (T): HA 5.042 5.042 4.886 0.156 RESID 58 (T): C 172.430 172.430 173.099 -0.669 RESID 58 (T): CA 63.593 63.593 61.752 1.841 RESID 58 (T): CB 71.690 71.690 71.708 -0.018 RESID 58 (T): H 8.288 8.288 8.884 -0.596 RESID 59 (V): N 127.110 127.110 125.976 1.134 RESID 59 (V): HA 4.928 4.928 4.364 0.564 RESID 59 (V): C 173.138 173.138 173.316 -0.178 RESID 59 (V): CA 60.487 60.487 60.006 0.481 RESID 59 (V): CB 33.914 33.914 33.546 0.368 RESID 59 (V): H 9.379 9.379 8.287 1.092 RESID 60 (K): N 126.644 126.644 129.989 -3.345 RESID 60 (K): HA 5.361 5.361 4.987 0.374 RESID 60 (K): C 175.442 175.442 175.679 -0.237 RESID 60 (K): CA 54.646 54.646 53.773 0.873 RESID 60 (K): CB 37.493 37.493 33.859 3.634 RESID 60 (K): H 9.285 9.285 8.638 0.647 RESID 61 (F): N 126.808 126.808 124.274 2.534 RESID 61 (F): HA 4.732 4.732 4.905 -0.173 RESID 61 (F): C 178.125 178.125 177.631 0.494 RESID 61 (F): CA 58.056 58.056 57.927 0.129 RESID 61 (F): CB 41.219 41.219 40.149 1.070 RESID 61 (F): H 9.044 9.044 8.550 0.494 RESID 62 (A): N 123.447 123.447 124.027 -0.580 RESID 62 (A): HA 4.147 4.147 4.130 0.017 RESID 62 (A): C 177.730 177.730 178.182 -0.452 RESID 62 (A): CA 54.923 54.923 54.464 0.459 RESID 62 (A): CB 19.249 19.249 18.611 0.638 RESID 62 (A): H 9.788 9.788 8.916 0.872 RESID 63 (D): N 113.469 113.469 117.886 -4.417 RESID 63 (D): HA 4.580 4.580 4.509 0.071 RESID 63 (D): C 177.033 177.033 177.599 -0.566 RESID 63 (D): CA 53.116 53.116 54.195 -1.079 RESID 63 (D): CB 40.037 40.037 40.901 -0.864 RESID 63 (D): H 7.663 7.663 8.273 -0.610 RESID 64 (G): N 109.384 109.384 107.029 2.355 RESID 64 (G): C 173.663 173.663 174.737 -1.074 RESID 64 (G): CA 45.324 45.324 45.503 -0.179 RESID 64 (G): H 8.362 8.362 7.952 0.410 RESID 65 (S): N 117.882 117.882 117.165 0.717 RESID 65 (S): HA 4.562 4.562 4.670 -0.108 RESID 65 (S): C 173.569 173.569 173.666 -0.097 RESID 65 (S): CA 58.949 58.949 59.350 -0.401 RESID 65 (S): CB 64.638 64.638 63.998 0.640 RESID 65 (S): H 8.283 8.283 7.880 0.403 RESID 66 (T): N 106.791 106.791 114.439 -7.648 RESID 66 (T): HA 6.288 6.288 5.587 0.701 RESID 66 (T): C 175.785 175.785 174.303 1.482 RESID 66 (T): CA 59.427 59.427 60.148 -0.721 RESID 66 (T): CB 72.988 72.988 71.474 1.514 RESID 66 (T): H 8.226 8.226 8.087 0.139 RESID 67 (L): N 117.788 117.788 125.348 -7.560 RESID 67 (L): HA 4.849 4.849 4.766 0.083 RESID 67 (L): C 175.963 175.963 176.524 -0.561 RESID 67 (L): CA 54.683 54.683 53.574 1.109 RESID 67 (L): CB 47.334 47.334 45.261 2.073 RESID 67 (L): H 8.773 8.773 8.388 0.385 RESID 68 (T): N 120.907 120.907 118.116 2.791 RESID 68 (T): HA 4.564 4.564 4.227 0.337 RESID 68 (T): C 173.237 173.237 174.832 -1.595 RESID 68 (T): CA 62.985 62.985 62.961 0.024 RESID 68 (T): CB 69.060 69.060 69.373 -0.312 RESID 68 (T): H 9.171 9.171 8.517 0.654 RESID 69 (N): N 123.642 123.642 124.766 -1.124 RESID 69 (N): HA 4.260 4.260 4.339 -0.079 RESID 69 (N): C 173.221 173.221 173.639 -0.418 RESID 69 (N): CA 53.660 53.660 53.523 0.137 RESID 69 (N): CB 38.251 38.251 38.680 -0.429 RESID 69 (N): H 9.288 9.288 8.125 1.163 RESID 70 (P): HA 4.814 4.814 4.620 0.194 RESID 70 (P): C 176.468 176.468 175.757 0.711 RESID 70 (P): CA 62.766 62.766 61.880 0.886 RESID 70 (P): CB 32.409 32.409 33.577 -1.168 RESID 71 (S): N 114.367 114.367 115.757 -1.390 RESID 71 (S): HA 4.623 4.623 4.495 0.128 RESID 71 (S): C 176.365 176.365 176.231 0.134 RESID 71 (S): CA 56.490 56.490 57.078 -0.588 RESID 71 (S): CB 65.746 65.746 64.382 1.364 RESID 71 (S): H 8.746 8.746 8.391 0.355 RESID 72 (A): N 123.713 123.713 124.302 -0.589 RESID 72 (A): HA 3.761 3.761 3.917 -0.156 RESID 72 (A): C 179.541 179.541 178.876 0.665 RESID 72 (A): CA 55.904 55.904 55.684 0.220 RESID 72 (A): CB 17.982 17.982 18.406 -0.424 RESID 72 (A): H 9.318 9.318 8.857 0.461 RESID 73 (D): N 116.546 116.546 115.787 0.759 RESID 73 (D): HA 4.334 4.334 4.414 -0.080 RESID 73 (D): C 179.269 179.269 178.290 0.979 RESID 73 (D): CA 57.578 57.578 57.013 0.565 RESID 73 (D): CB 40.305 40.305 40.118 0.187 RESID 73 (D): H 8.247 8.247 8.701 -0.454 RESID 74 (E): N 122.270 122.270 119.071 3.199 RESID 74 (E): HA 4.015 4.015 4.296 -0.281 RESID 74 (E): C 180.037 180.037 179.072 0.965 RESID 74 (E): CA 59.188 59.188 58.353 0.835 RESID 74 (E): CB 30.031 30.031 29.755 0.276 RESID 74 (E): H 7.879 7.879 7.884 -0.005 RESID 75 (V): N 120.570 120.570 117.533 3.037 RESID 75 (V): HA 3.677 3.677 4.072 -0.395 RESID 75 (V): C 177.019 177.019 177.596 -0.577 RESID 75 (V): CA 67.228 67.228 65.507 1.722 RESID 75 (V): CB 31.233 31.233 31.249 -0.016 RESID 75 (V): H 7.954 7.954 7.779 0.175 RESID 76 (K): N 118.912 118.912 121.102 -2.190 RESID 76 (K): HA 3.836 3.836 3.930 -0.094 RESID 76 (K): C 178.149 178.149 178.574 -0.425 RESID 76 (K): CA 60.418 60.418 60.152 0.266 RESID 76 (K): CB 32.404 32.404 31.847 0.557 RESID 76 (K): H 8.363 8.363 8.635 -0.272 RESID 77 (A): N 119.071 119.071 120.123 -1.052 RESID 77 (A): HA 4.072 4.072 4.094 -0.022 RESID 77 (A): C 180.429 180.429 179.171 1.258 RESID 77 (A): CA 54.838 54.838 54.894 -0.056 RESID 77 (A): CB 18.161 18.161 18.261 -0.100 RESID 77 (A): H 7.942 7.942 7.757 0.185 RESID 78 (K): N 120.160 120.160 117.836 2.324 RESID 78 (K): HA 3.981 3.981 4.109 -0.128 RESID 78 (K): C 177.947 177.947 178.583 -0.636 RESID 78 (K): CA 58.049 58.049 58.261 -0.212 RESID 78 (K): CB 31.330 31.330 32.336 -1.006 RESID 78 (K): H 7.489 7.489 7.325 0.164 RESID 79 (L): N 118.876 118.876 122.730 -3.854 RESID 79 (L): HA 4.040 4.040 4.079 -0.039 RESID 79 (L): C 180.288 180.288 178.193 2.095 RESID 79 (L): CA 58.127 58.127 58.018 0.109 RESID 79 (L): CB 41.742 41.742 41.919 -0.177 RESID 79 (L): H 8.132 8.132 8.475 -0.343 RESID 80 (V): N 118.811 118.811 118.203 0.608 RESID 80 (V): HA 3.729 3.729 3.580 0.149 RESID 80 (V): C 178.410 178.410 176.862 1.548 RESID 80 (V): CA 65.941 65.941 65.772 0.169 RESID 80 (V): CB 31.971 31.971 31.574 0.397 RESID 80 (V): H 7.879 7.879 8.618 -0.739 RESID 81 (K): N 121.302 121.302 118.962 2.340 RESID 81 (K): HA 4.080 4.080 4.211 -0.131 RESID 81 (K): C 179.478 179.478 179.944 -0.466 RESID 81 (K): CA 58.974 58.974 58.288 0.686 RESID 81 (K): CB 32.512 32.512 32.431 0.081 RESID 81 (K): H 7.572 7.572 7.497 0.075 RESID 82 (I): N 117.470 117.470 120.809 -3.339 RESID 82 (I): HA 3.941 3.941 3.719 0.222 RESID 82 (I): C 177.493 177.493 177.724 -0.231 RESID 82 (I): CA 63.654 63.654 64.421 -0.767 RESID 82 (I): CB 38.346 38.346 37.577 0.769 RESID 82 (I): H 8.151 8.151 8.303 -0.152 RESID 83 (A): N 123.344 123.344 119.605 3.739 RESID 83 (A): HA 4.272 4.272 4.208 0.064 RESID 83 (A): C 179.129 179.129 178.341 0.788 RESID 83 (A): CA 53.934 53.934 52.857 1.077 RESID 83 (A): CB 18.724 18.724 19.056 -0.332 RESID 83 (A): H 7.857 7.857 7.835 0.022 RESID 84 (G): N 105.945 105.945 106.112 -0.167 RESID 84 (G): C 174.789 174.789 174.522 0.267 RESID 84 (G): CA 45.851 45.851 44.969 0.882 RESID 84 (G): H 8.013 8.013 7.801 0.212 RESID 85 (L): N 120.804 120.804 120.702 0.102 RESID 85 (L): HA 4.267 4.267 4.288 -0.021 RESID 85 (L): C 177.621 177.621 176.261 1.360 RESID 85 (L): CA 55.529 55.529 54.107 1.422 RESID 85 (L): CB 42.407 42.407 42.456 -0.049 RESID 85 (L): H 7.715 7.715 7.191 0.524 RESID 86 (E): N 120.463 120.463 115.699 4.764 RESID 86 (E): HA 4.150 4.150 4.062 0.088 RESID 86 (E): C 176.358 176.358 175.631 0.727 RESID 86 (E): CA 56.941 56.941 58.205 -1.264 RESID 86 (E): CB 30.177 30.177 27.409 2.768 RESID 86 (E): H 8.207 8.207 8.829 -0.622 RESID 87 (H): N 119.416 119.416 118.270 1.146 RESID 87 (H): HA 4.611 4.611 4.756 -0.145 RESID 87 (H): C 174.995 174.995 172.591 2.404 RESID 87 (H): CA 56.093 56.093 54.773 1.320 RESID 87 (H): CB 30.318 30.318 30.371 -0.053 RESID 87 (H): H 8.203 8.203 7.461 0.742 N HA C CA CB H RESID 3 (T): -2.235 0.067 -1.330 -1.889 0.701 -0.196 RESID 4 (A): 3.139 -0.360 0.988 1.444 1.302 0.487 RESID 5 (A): -0.267 0.038 0.077 -1.553 -0.118 0.071 RESID 6 (L): 6.066 -0.695 0.275 1.463 -1.105 0.053 RESID 7 (T): 0.830 -0.151 -1.139 0.258 0.755 -0.617 RESID 8 (I): -3.291 0.483 -1.847 -1.694 1.319 0.000 RESID 9 (Y): 0.842 -0.238 1.144 1.484 -0.134 0.147 RESID 10 (T): -5.178 0.681 2.028 -1.285 2.044 0.393 RESID 11 (T): -12.042 -0.231 0.482 1.346 1.402 -0.662 RESID 12 (S): -1.189 -0.276 -0.125 0.354 0.265 0.269 RESID 13 (W): -0.317 0.057 0.475 -0.554 1.168 -0.424 RESID 14 (C): 4.124 -0.220 1.334 0.291 2.673 -0.985 RESID 15 (G): 6.219 ----- 2.034 0.559 ----- 0.162 RESID 16 (Y): 9.041 -0.391 3.691 4.870 0.279 2.028 RESID 17 (C): 6.963 -0.193 -0.262 1.114 1.429 2.168 RESID 18 (L): 4.137 -0.262 0.967 1.439 0.390 -0.477 RESID 19 (R): -1.101 -0.161 0.190 2.151 1.330 0.295 RESID 20 (L): -0.863 0.261 -0.127 0.424 -0.546 -0.700 RESID 21 (K): -0.230 -0.447 0.000 2.296 0.310 0.044 RESID 22 (T): 2.662 -0.173 0.131 1.103 0.644 0.016 RESID 23 (A): 0.590 0.208 1.458 0.156 0.914 -0.025 RESID 24 (L): 2.503 0.058 0.512 1.280 -1.513 0.867 RESID 25 (T): 4.382 0.066 3.035 1.201 -0.273 0.261 RESID 26 (A): 3.483 -0.110 -0.229 0.853 -0.514 0.730 RESID 27 (N): -0.062 -0.061 -1.484 0.698 1.833 -0.081 RESID 28 (R): 1.175 0.025 -0.053 0.549 -0.279 0.667 RESID 29 (I): 1.313 -0.053 -0.581 -0.517 0.075 -0.095 RESID 30 (A): -0.548 -0.303 0.560 0.080 -0.119 -0.186 RESID 31 (Y): -5.140 0.204 0.119 0.038 1.128 -0.254 RESID 32 (D): 1.594 -0.016 0.394 0.129 -1.613 -0.521 RESID 33 (E): 0.860 0.066 0.239 -0.276 -0.465 0.333 RESID 34 (V): 4.348 -0.422 -0.375 1.135 -1.723 -0.185 RESID 35 (D): -0.415 -0.138 1.628 -1.164 0.183 -0.204 RESID 36 (I): 1.127 0.135 0.259 1.067 -0.391 0.991 RESID 37 (E): 1.753 0.055 -0.657 -0.572 -0.399 0.421 RESID 38 (H): -2.067 0.416 -1.714 -3.259 0.281 -0.913 RESID 39 (N): -0.640 0.131 -1.499 -0.052 1.165 -0.564 RESID 40 (R): 0.420 0.304 0.741 -1.236 -0.345 1.086 RESID 41 (A): 1.390 0.073 2.392 0.535 -0.099 -0.049 RESID 42 (A): 0.880 0.370 -0.338 0.345 2.055 0.219 RESID 43 (A): -0.003 -0.174 0.427 1.036 -0.223 -0.084 RESID 44 (E): -2.355 -0.091 1.113 -0.060 -0.639 0.397 RESID 45 (F): 2.166 0.059 0.074 0.252 -1.035 -0.216 RESID 46 (V): 4.535 -0.575 0.538 2.043 -0.056 -0.149 RESID 47 (G): -2.582 ----- 0.955 -0.265 ----- -0.045 RESID 48 (S): 2.523 -0.214 1.422 0.978 -1.002 0.304 RESID 49 (V): 1.545 0.066 1.506 1.966 -0.498 -0.256 RESID 50 (N): 0.331 0.273 0.276 -0.020 0.224 0.058 RESID 51 (G): 2.954 ----- 0.229 2.634 ----- -0.269 RESID 52 (G): -7.465 ----- -0.394 -1.057 ----- 0.771 RESID 53 (N): -0.983 -0.272 0.372 0.773 0.255 -0.721 RESID 54 (R): 4.109 -0.268 -0.589 -1.914 -1.009 0.039 RESID 55 (T): -0.098 -0.472 -0.923 1.110 -1.518 -2.694 RESID 56 (V): -3.452 -0.052 -1.415 -0.910 1.435 -0.784 RESID 57 (P): ----- 0.506 0.879 -1.199 2.776 ----- RESID 58 (T): 0.873 0.156 -0.669 1.841 -0.018 -0.596 RESID 59 (V): 1.134 0.564 -0.178 0.481 0.368 1.092 RESID 60 (K): -3.345 0.374 -0.237 0.873 3.634 0.647 RESID 61 (F): 2.534 -0.173 0.494 0.129 1.070 0.494 RESID 62 (A): -0.580 0.017 -0.452 0.459 0.638 0.872 RESID 63 (D): -4.417 0.071 -0.566 -1.079 -0.864 -0.610 RESID 64 (G): 2.355 ----- -1.074 -0.179 ----- 0.410 RESID 65 (S): 0.717 -0.108 -0.097 -0.401 0.640 0.403 RESID 66 (T): -7.648 0.701 1.482 -0.721 1.514 0.139 RESID 67 (L): -7.560 0.083 -0.561 1.109 2.073 0.385 RESID 68 (T): 2.791 0.337 -1.595 0.024 -0.312 0.654 RESID 69 (N): -1.124 -0.079 -0.418 0.137 -0.429 1.163 RESID 70 (P): ----- 0.194 0.711 0.886 -1.168 ----- RESID 71 (S): -1.390 0.128 0.134 -0.588 1.364 0.355 RESID 72 (A): -0.589 -0.156 0.665 0.220 -0.424 0.461 RESID 73 (D): 0.759 -0.080 0.979 0.565 0.187 -0.454 RESID 74 (E): 3.199 -0.281 0.965 0.835 0.276 -0.005 RESID 75 (V): 3.037 -0.395 -0.577 1.722 -0.016 0.175 RESID 76 (K): -2.190 -0.094 -0.425 0.266 0.557 -0.272 RESID 77 (A): -1.052 -0.022 1.258 -0.056 -0.100 0.185 RESID 78 (K): 2.324 -0.128 -0.636 -0.212 -1.006 0.164 RESID 79 (L): -3.854 -0.039 2.095 0.109 -0.177 -0.343 RESID 80 (V): 0.608 0.149 1.548 0.169 0.397 -0.739 RESID 81 (K): 2.340 -0.131 -0.466 0.686 0.081 0.075 RESID 82 (I): -3.339 0.222 -0.231 -0.767 0.769 -0.152 RESID 83 (A): 3.739 0.064 0.788 1.077 -0.332 0.022 RESID 84 (G): -0.167 ----- 0.267 0.882 ----- 0.212 RESID 85 (L): 0.102 -0.021 1.360 1.422 -0.049 0.524 RESID 86 (E): 4.764 0.088 0.727 -1.264 2.768 -0.622 RESID 87 (H): 1.146 -0.145 2.404 1.320 -0.053 0.742 DATA CS_STAT_INFO N RMS: 3.411 ppm Count: 83 Average Difference: -0.369 +/- 3.412 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 92 Average Difference: -0.010 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 1.100 ppm Count: 86 Average Difference: -0.293 +/- 1.066 ppm DATA CS_STAT_INFO CA RMS: 1.216 ppm Count: 86 Average Difference: -0.351 +/- 1.171 ppm DATA CS_STAT_INFO CB RMS: 1.105 ppm Count: 80 Average Difference: -0.302 +/- 1.070 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 83 Average Difference: -0.076 +/- 0.656 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.201 4.201 4.390 -0.189 RESID 2 (V): C 175.807 175.807 175.918 -0.111 RESID 2 (V): CA 62.405 62.405 62.831 -0.426 RESID 2 (V): CB 32.771 32.771 30.690 2.081 RESID 3 (T): N 119.400 119.400 121.064 -1.664 RESID 3 (T): HA 4.264 4.264 4.359 -0.095 RESID 3 (T): C 173.768 173.768 173.830 -0.062 RESID 3 (T): CA 61.695 61.695 61.756 -0.061 RESID 3 (T): CB 69.866 69.866 69.466 0.400 RESID 3 (T): H 8.275 8.275 8.301 -0.026 RESID 4 (A): N 126.744 126.744 121.658 5.086 RESID 4 (A): HA 4.186 4.186 4.770 -0.584 RESID 4 (A): C 177.004 177.004 175.337 1.667 RESID 4 (A): CA 52.136 52.136 51.299 0.837 RESID 4 (A): CB 19.538 19.538 21.483 -1.945 RESID 4 (A): H 8.389 8.389 7.447 0.942 RESID 5 (A): N 123.625 123.625 124.217 -0.592 RESID 5 (A): HA 4.265 4.265 4.532 -0.268 RESID 5 (A): C 176.349 176.349 175.895 0.454 RESID 5 (A): CA 52.924 52.924 53.096 -0.172 RESID 5 (A): CB 19.433 19.433 20.762 -1.329 RESID 5 (A): H 8.401 8.401 9.129 -0.728 RESID 6 (L): N 116.180 116.180 110.553 5.627 RESID 6 (L): HA 4.619 4.619 5.067 -0.448 RESID 6 (L): C 175.053 175.053 174.757 0.296 RESID 6 (L): CA 54.302 54.302 53.520 0.782 RESID 6 (L): CB 44.422 44.422 44.944 -0.522 RESID 6 (L): H 7.503 7.503 7.301 0.202 RESID 7 (T): N 119.912 119.912 118.888 1.024 RESID 7 (T): HA 4.919 4.919 4.915 0.004 RESID 7 (T): C 172.579 172.579 174.138 -1.559 RESID 7 (T): CA 61.651 61.651 61.888 -0.237 RESID 7 (T): CB 70.791 70.791 69.024 1.767 RESID 7 (T): H 8.274 8.274 8.901 -0.627 RESID 8 (I): N 124.516 124.516 128.211 -3.695 RESID 8 (I): HA 4.657 4.657 4.192 0.465 RESID 8 (I): C 172.580 172.580 174.378 -1.798 RESID 8 (I): CA 59.183 59.183 61.026 -1.843 RESID 8 (I): CB 39.991 39.991 38.905 1.086 RESID 8 (I): H 9.057 9.057 9.071 -0.014 RESID 9 (Y): N 128.834 128.834 127.447 1.387 RESID 9 (Y): HA 5.431 5.431 5.124 0.307 RESID 9 (Y): C 176.588 176.588 175.161 1.427 RESID 9 (Y): CA 57.313 57.313 56.465 0.848 RESID 9 (Y): CB 39.309 39.309 39.341 -0.032 RESID 9 (Y): H 9.251 9.251 9.081 0.170 RESID 10 (T): N 112.113 112.113 116.987 -4.874 RESID 10 (T): HA 5.199 5.199 4.505 0.694 RESID 10 (T): C 175.024 175.024 172.389 2.635 RESID 10 (T): CA 59.817 59.817 60.849 -1.032 RESID 10 (T): CB 72.322 72.322 69.808 2.514 RESID 10 (T): H 8.775 8.775 8.399 0.376 RESID 11 (T): N 104.134 104.134 113.807 -9.673 RESID 11 (T): HA 4.571 4.571 4.563 0.008 RESID 11 (T): C 176.138 176.138 173.556 2.582 RESID 11 (T): CA 60.910 60.910 61.471 -0.561 RESID 11 (T): CB 72.028 72.028 70.989 1.039 RESID 11 (T): H 7.089 7.089 7.617 -0.528 RESID 12 (S): N 115.485 115.485 117.356 -1.871 RESID 12 (S): HA 4.072 4.072 4.230 -0.158 RESID 12 (S): C 175.207 175.207 175.153 0.054 RESID 12 (S): CA 61.033 61.033 59.777 1.256 RESID 12 (S): CB 63.240 63.240 63.225 0.015 RESID 12 (S): H 9.215 9.215 8.765 0.450 RESID 13 (W): N 116.393 116.393 116.226 0.167 RESID 13 (W): HA 4.761 4.761 4.746 0.015 RESID 13 (W): C 175.922 175.922 175.992 -0.070 RESID 13 (W): CA 54.108 54.108 54.456 -0.348 RESID 13 (W): CB 29.773 29.773 28.605 1.169 RESID 13 (W): H 6.934 6.934 7.272 -0.338 RESID 14 (C): N 125.897 125.897 121.223 4.674 RESID 14 (C): HA 4.230 4.230 4.708 -0.478 RESID 14 (C): C 178.318 178.318 176.739 1.579 RESID 14 (C): CA 60.580 60.580 58.415 2.165 RESID 14 (C): CB 30.472 30.472 29.253 1.219 RESID 14 (C): H 6.254 6.254 7.601 -1.347 RESID 15 (G): N 119.671 119.671 115.298 4.373 RESID 15 (G): C 176.991 176.991 175.161 1.830 RESID 15 (G): CA 47.401 47.401 47.011 0.390 RESID 15 (G): H 9.023 9.023 8.954 0.069 RESID 16 (Y): N 127.153 127.153 119.762 7.391 RESID 16 (Y): HA 4.251 4.251 4.537 -0.286 RESID 16 (Y): C 180.600 180.600 177.077 3.523 RESID 16 (Y): CA 61.912 61.912 58.133 3.779 RESID 16 (Y): CB 37.749 37.749 37.829 -0.080 RESID 16 (Y): H 9.567 9.567 7.639 1.928 RESID 17 (C): N 127.724 127.724 120.428 7.296 RESID 17 (C): HA 3.796 3.796 3.989 -0.193 RESID 17 (C): C 176.170 176.170 176.038 0.132 RESID 17 (C): CA 64.998 64.998 63.971 1.028 RESID 17 (C): CB 28.616 28.616 27.879 0.737 RESID 17 (C): H 9.819 9.819 7.740 2.079 RESID 18 (L): N 120.018 120.018 117.920 2.098 RESID 18 (L): HA 3.956 3.956 4.096 -0.140 RESID 18 (L): C 179.462 179.462 178.266 1.196 RESID 18 (L): CA 58.651 58.651 57.612 1.039 RESID 18 (L): CB 41.547 41.547 40.789 0.758 RESID 18 (L): H 7.780 7.780 7.743 0.037 RESID 19 (R): N 119.445 119.445 120.015 -0.570 RESID 19 (R): HA 3.996 3.996 4.071 -0.075 RESID 19 (R): C 179.106 179.106 178.519 0.587 RESID 19 (R): CA 60.002 60.002 58.354 1.648 RESID 19 (R): CB 30.420 30.420 29.611 0.809 RESID 19 (R): H 8.115 8.115 7.691 0.424 RESID 20 (L): N 120.995 120.995 120.704 0.291 RESID 20 (L): HA 4.304 4.304 4.159 0.145 RESID 20 (L): C 178.174 178.174 178.063 0.111 RESID 20 (L): CA 57.978 57.978 57.749 0.229 RESID 20 (L): CB 40.945 40.945 41.766 -0.821 RESID 20 (L): H 7.999 7.999 7.958 0.041 RESID 21 (K): N 118.260 118.260 118.827 -0.567 RESID 21 (K): HA 3.338 3.338 3.659 -0.321 RESID 21 (K): C 179.192 179.192 179.400 -0.208 RESID 21 (K): CA 61.415 61.415 59.191 2.224 RESID 21 (K): CB 31.791 31.791 31.480 0.311 RESID 21 (K): H 8.106 8.106 8.514 -0.408 RESID 22 (T): N 115.320 115.320 112.612 2.708 RESID 22 (T): HA 3.906 3.906 4.063 -0.157 RESID 22 (T): C 176.569 176.569 176.059 0.510 RESID 22 (T): CA 66.851 66.851 65.907 0.944 RESID 22 (T): CB 68.873 68.873 68.056 0.817 RESID 22 (T): H 8.157 8.157 8.133 0.024 RESID 23 (A): N 125.271 125.271 124.356 0.915 RESID 23 (A): HA 4.304 4.304 4.096 0.208 RESID 23 (A): C 181.072 181.072 179.743 1.329 RESID 23 (A): CA 55.083 55.083 54.894 0.189 RESID 23 (A): CB 19.095 19.095 18.162 0.933 RESID 23 (A): H 7.956 7.956 7.429 0.527 RESID 24 (L): N 120.236 120.236 117.638 2.598 RESID 24 (L): HA 4.028 4.028 3.965 0.063 RESID 24 (L): C 179.677 179.677 179.370 0.307 RESID 24 (L): CA 58.881 58.881 57.940 0.941 RESID 24 (L): CB 40.004 40.004 41.686 -1.682 RESID 24 (L): H 8.943 8.943 8.199 0.744 RESID 25 (T): N 118.461 118.461 116.042 2.419 RESID 25 (T): HA 4.211 4.211 4.129 0.082 RESID 25 (T): C 178.558 178.558 177.274 1.284 RESID 25 (T): CA 67.151 67.151 66.683 0.468 RESID 25 (T): CB 68.653 68.653 68.842 -0.189 RESID 25 (T): H 8.573 8.573 8.339 0.234 RESID 26 (A): N 126.132 126.132 123.912 2.220 RESID 26 (A): HA 4.189 4.189 4.207 -0.018 RESID 26 (A): C 178.576 178.576 178.485 0.091 RESID 26 (A): CA 55.161 55.161 54.630 0.531 RESID 26 (A): CB 17.902 17.902 18.207 -0.305 RESID 26 (A): H 8.356 8.356 8.541 -0.185 RESID 27 (N): N 114.678 114.678 114.029 0.649 RESID 27 (N): HA 4.685 4.685 4.810 -0.125 RESID 27 (N): C 172.743 172.743 174.401 -1.658 RESID 27 (N): CA 53.767 53.767 53.337 0.430 RESID 27 (N): CB 40.638 40.638 39.253 1.385 RESID 27 (N): H 7.473 7.473 7.577 -0.104 RESID 28 (R): N 115.726 115.726 115.222 0.504 RESID 28 (R): HA 3.950 3.950 3.964 -0.014 RESID 28 (R): C 175.079 175.079 175.200 -0.121 RESID 28 (R): CA 57.092 57.092 57.037 0.055 RESID 28 (R): CB 26.396 26.396 27.218 -0.822 RESID 28 (R): H 8.164 8.164 7.702 0.462 RESID 29 (I): N 121.060 121.060 119.627 1.433 RESID 29 (I): HA 4.104 4.104 4.121 -0.017 RESID 29 (I): C 175.053 175.053 175.740 -0.687 RESID 29 (I): CA 60.615 60.615 61.306 -0.691 RESID 29 (I): CB 38.596 38.596 38.397 0.199 RESID 29 (I): H 8.026 8.026 8.100 -0.074 RESID 30 (A): N 131.170 131.170 130.962 0.208 RESID 30 (A): HA 4.180 4.180 4.309 -0.129 RESID 30 (A): C 176.389 176.389 175.908 0.481 RESID 30 (A): CA 51.873 51.873 52.191 -0.318 RESID 30 (A): CB 19.603 19.603 19.447 0.156 RESID 30 (A): H 8.330 8.330 8.451 -0.121 RESID 31 (Y): N 114.343 114.343 120.708 -6.365 RESID 31 (Y): HA 5.083 5.083 4.698 0.385 RESID 31 (Y): C 173.462 173.462 173.799 -0.337 RESID 31 (Y): CA 55.514 55.514 55.975 -0.461 RESID 31 (Y): CB 41.073 41.073 40.917 0.156 RESID 31 (Y): H 7.532 7.532 7.717 -0.185 RESID 32 (D): N 121.053 121.053 122.254 -1.201 RESID 32 (D): HA 4.929 4.929 4.973 -0.044 RESID 32 (D): C 174.554 174.554 174.539 0.015 RESID 32 (D): CA 52.945 52.945 53.759 -0.814 RESID 32 (D): CB 42.657 42.657 43.712 -1.054 RESID 32 (D): H 8.475 8.475 8.579 -0.104 RESID 33 (E): N 125.205 125.205 122.475 2.730 RESID 33 (E): HA 5.169 5.169 4.858 0.311 RESID 33 (E): C 175.104 175.104 175.135 -0.031 RESID 33 (E): CA 54.565 54.565 54.987 -0.423 RESID 33 (E): CB 32.354 32.354 31.743 0.611 RESID 33 (E): H 8.856 8.856 8.629 0.227 RESID 34 (V): N 128.952 128.952 123.360 5.592 RESID 34 (V): HA 4.039 4.039 4.482 -0.443 RESID 34 (V): C 173.527 173.527 173.946 -0.419 RESID 34 (V): CA 61.477 61.477 59.953 1.524 RESID 34 (V): CB 34.258 34.258 34.604 -0.346 RESID 34 (V): H 8.765 8.765 8.035 0.730 RESID 35 (D): N 127.285 127.285 125.902 1.383 RESID 35 (D): HA 4.971 4.971 5.051 -0.080 RESID 35 (D): C 179.431 179.431 177.148 2.283 RESID 35 (D): CA 52.699 52.699 52.881 -0.182 RESID 35 (D): CB 41.969 41.969 42.472 -0.503 RESID 35 (D): H 8.406 8.406 8.233 0.173 RESID 36 (I): N 120.558 120.558 113.887 6.671 RESID 36 (I): HA 4.344 4.344 4.696 -0.352 RESID 36 (I): C 177.085 177.085 176.168 0.917 RESID 36 (I): CA 63.818 63.818 61.657 2.161 RESID 36 (I): CB 37.927 37.927 37.587 0.340 RESID 36 (I): H 9.093 9.093 8.023 1.070 RESID 37 (E): N 121.671 121.671 120.619 1.052 RESID 37 (E): HA 4.150 4.150 4.291 -0.141 RESID 37 (E): C 177.162 177.162 177.920 -0.758 RESID 37 (E): CA 58.350 58.350 58.715 -0.365 RESID 37 (E): CB 29.170 29.170 29.980 -0.809 RESID 37 (E): H 8.803 8.803 7.892 0.911 RESID 38 (H): N 114.690 114.690 116.616 -1.926 RESID 38 (H): HA 4.873 4.873 4.626 0.247 RESID 38 (H): C 174.121 174.121 175.443 -1.322 RESID 38 (H): CA 55.160 55.160 57.950 -2.789 RESID 38 (H): CB 30.938 30.938 31.186 -0.248 RESID 38 (H): H 7.718 7.718 9.130 -1.412 RESID 39 (N): N 118.085 118.085 119.279 -1.194 RESID 39 (N): HA 4.904 4.904 4.877 0.027 RESID 39 (N): C 173.612 173.612 174.797 -1.185 RESID 39 (N): CA 52.688 52.688 52.330 0.359 RESID 39 (N): CB 39.540 39.540 37.905 1.635 RESID 39 (N): H 7.100 7.100 7.878 -0.778 RESID 40 (R): N 126.810 126.810 126.536 0.274 RESID 40 (R): HA 4.150 4.150 4.072 0.078 RESID 40 (R): C 178.335 178.335 177.285 1.050 RESID 40 (R): CA 59.428 59.428 59.725 -0.297 RESID 40 (R): CB 29.936 29.936 30.388 -0.452 RESID 40 (R): H 8.781 8.781 7.849 0.932 RESID 41 (A): N 122.220 122.220 121.312 0.908 RESID 41 (A): HA 4.215 4.215 4.139 0.076 RESID 41 (A): C 181.210 181.210 179.008 2.202 RESID 41 (A): CA 55.061 55.061 54.692 0.369 RESID 41 (A): CB 17.757 17.757 17.770 -0.013 RESID 41 (A): H 8.463 8.463 8.499 -0.036 RESID 42 (A): N 122.574 122.574 121.189 1.385 RESID 42 (A): HA 4.237 4.237 3.996 0.241 RESID 42 (A): C 178.954 178.954 179.266 -0.312 RESID 42 (A): CA 54.451 54.451 54.172 0.279 RESID 42 (A): CB 19.739 19.739 18.077 1.662 RESID 42 (A): H 7.991 7.991 7.935 0.056 RESID 43 (A): N 121.066 121.066 121.347 -0.281 RESID 43 (A): HA 3.808 3.808 3.963 -0.155 RESID 43 (A): C 180.048 180.048 179.469 0.579 RESID 43 (A): CA 56.153 56.153 55.231 0.922 RESID 43 (A): CB 17.981 17.981 18.290 -0.309 RESID 43 (A): H 8.138 8.138 8.055 0.083 RESID 44 (E): N 117.302 117.302 119.824 -2.522 RESID 44 (E): HA 3.957 3.957 4.067 -0.110 RESID 44 (E): C 179.671 179.671 178.583 1.088 RESID 44 (E): CA 58.957 58.957 58.847 0.110 RESID 44 (E): CB 29.128 29.128 29.462 -0.334 RESID 44 (E): H 8.232 8.232 8.233 -0.001 RESID 45 (F): N 122.365 122.365 120.048 2.317 RESID 45 (F): HA 4.232 4.232 4.124 0.108 RESID 45 (F): C 178.049 178.049 177.371 0.678 RESID 45 (F): CA 61.160 61.160 61.382 -0.222 RESID 45 (F): CB 38.182 38.182 39.246 -1.064 RESID 45 (F): H 8.084 8.084 7.921 0.163 RESID 46 (V): N 120.108 120.108 118.379 1.729 RESID 46 (V): HA 2.938 2.938 3.409 -0.471 RESID 46 (V): C 178.854 178.854 177.766 1.088 RESID 46 (V): CA 67.122 67.122 65.466 1.656 RESID 46 (V): CB 31.127 31.127 31.815 -0.688 RESID 46 (V): H 8.324 8.324 8.536 -0.212 RESID 47 (G): N 106.139 106.139 105.271 0.868 RESID 47 (G): C 176.669 176.669 175.749 0.920 RESID 47 (G): CA 46.679 46.679 46.994 -0.315 RESID 47 (G): H 8.135 8.135 8.142 -0.007 RESID 48 (S): N 118.815 118.815 116.656 2.159 RESID 48 (S): HA 4.197 4.197 4.249 -0.052 RESID 48 (S): C 176.535 176.535 176.058 0.477 RESID 48 (S): CA 61.406 61.406 60.571 0.835 RESID 48 (S): CB 62.702 62.702 63.496 -0.794 RESID 48 (S): H 8.007 8.007 7.394 0.613 RESID 49 (V): N 115.282 115.282 114.643 0.639 RESID 49 (V): HA 4.318 4.318 3.945 0.373 RESID 49 (V): C 175.840 175.840 175.240 0.600 RESID 49 (V): CA 62.180 62.180 62.119 0.061 RESID 49 (V): CB 31.266 31.266 31.305 -0.039 RESID 49 (V): H 7.032 7.032 7.374 -0.342 RESID 50 (N): N 119.756 119.756 118.853 0.903 RESID 50 (N): HA 5.109 5.109 4.728 0.381 RESID 50 (N): C 176.413 176.413 176.423 -0.010 RESID 50 (N): CA 53.474 53.474 53.236 0.238 RESID 50 (N): CB 40.662 40.662 40.129 0.533 RESID 50 (N): H 7.365 7.365 7.322 0.043 RESID 51 (G): N 110.461 110.461 107.399 3.062 RESID 51 (G): C 174.958 174.958 174.491 0.467 RESID 51 (G): CA 47.509 47.509 44.836 2.673 RESID 51 (G): H 8.534 8.534 8.833 -0.299 RESID 52 (G): N 106.648 106.648 112.720 -6.072 RESID 52 (G): C 174.101 174.101 173.616 0.485 RESID 52 (G): CA 44.416 44.416 45.098 -0.682 RESID 52 (G): H 8.819 8.819 7.927 0.892 RESID 53 (N): N 119.237 119.237 119.746 -0.509 RESID 53 (N): HA 4.730 4.730 4.954 -0.224 RESID 53 (N): C 174.758 174.758 174.000 0.758 RESID 53 (N): CA 52.637 52.637 51.602 1.035 RESID 53 (N): CB 40.147 40.147 41.081 -0.934 RESID 53 (N): H 7.337 7.337 8.071 -0.734 RESID 54 (R): N 124.880 124.880 120.807 4.073 RESID 54 (R): HA 4.113 4.113 4.644 -0.531 RESID 54 (R): C 174.761 174.761 175.755 -0.994 RESID 54 (R): CA 55.176 55.176 56.806 -1.630 RESID 54 (R): CB 27.519 27.519 29.041 -1.522 RESID 54 (R): H 8.773 8.773 8.584 0.189 RESID 55 (T): N 117.868 117.868 119.400 -1.532 RESID 55 (T): HA 4.000 4.000 4.784 -0.784 RESID 55 (T): C 172.262 172.262 173.359 -1.097 RESID 55 (T): CA 63.305 63.305 62.325 0.980 RESID 55 (T): CB 69.241 69.241 70.671 -1.430 RESID 55 (T): H 6.979 6.979 9.888 -2.909 RESID 56 (V): N 117.571 117.571 117.513 0.058 RESID 56 (V): HA 4.650 4.650 5.165 -0.515 RESID 56 (V): C 172.088 172.088 173.549 -1.461 RESID 56 (V): CA 57.163 57.163 57.557 -0.394 RESID 56 (V): CB 33.933 33.933 34.046 -0.113 RESID 56 (V): H 8.042 8.042 8.492 -0.450 RESID 57 (P): HA 5.318 5.318 5.123 0.195 RESID 57 (P): C 177.528 177.528 176.061 1.467 RESID 57 (P): CA 61.782 61.782 62.560 -0.778 RESID 57 (P): CB 34.335 34.335 32.533 1.802 RESID 58 (T): N 121.164 121.164 116.775 4.389 RESID 58 (T): HA 5.042 5.042 5.118 -0.076 RESID 58 (T): C 172.430 172.430 173.688 -1.258 RESID 58 (T): CA 63.593 63.593 61.535 2.058 RESID 58 (T): CB 71.690 71.690 72.427 -0.737 RESID 58 (T): H 8.288 8.288 8.388 -0.100 RESID 59 (V): N 127.110 127.110 118.585 8.525 RESID 59 (V): HA 4.928 4.928 4.885 0.043 RESID 59 (V): C 173.138 173.138 173.933 -0.795 RESID 59 (V): CA 60.487 60.487 59.364 1.123 RESID 59 (V): CB 33.914 33.914 33.481 0.433 RESID 59 (V): H 9.379 9.379 8.702 0.677 RESID 60 (K): N 126.644 126.644 126.163 0.481 RESID 60 (K): HA 5.361 5.361 5.426 -0.065 RESID 60 (K): C 175.442 175.442 175.894 -0.452 RESID 60 (K): CA 54.646 54.646 54.316 0.330 RESID 60 (K): CB 37.493 37.493 35.640 1.853 RESID 60 (K): H 9.285 9.285 8.629 0.656 RESID 61 (F): N 126.808 126.808 123.960 2.848 RESID 61 (F): HA 4.732 4.732 4.714 0.018 RESID 61 (F): C 178.125 178.125 177.687 0.438 RESID 61 (F): CA 58.056 58.056 58.230 -0.173 RESID 61 (F): CB 41.219 41.219 40.056 1.163 RESID 61 (F): H 9.044 9.044 9.171 -0.127 RESID 62 (A): N 123.447 123.447 122.541 0.906 RESID 62 (A): HA 4.147 4.147 4.143 0.004 RESID 62 (A): C 177.730 177.730 177.414 0.316 RESID 62 (A): CA 54.923 54.923 54.456 0.467 RESID 62 (A): CB 19.249 19.249 18.568 0.681 RESID 62 (A): H 9.788 9.788 8.746 1.042 RESID 63 (D): N 113.469 113.469 115.141 -1.672 RESID 63 (D): HA 4.580 4.580 4.566 0.014 RESID 63 (D): C 177.033 177.033 177.385 -0.352 RESID 63 (D): CA 53.116 53.116 53.686 -0.570 RESID 63 (D): CB 40.037 40.037 40.349 -0.312 RESID 63 (D): H 7.663 7.663 7.817 -0.154 RESID 64 (G): N 109.384 109.384 107.893 1.491 RESID 64 (G): C 173.663 173.663 174.381 -0.718 RESID 64 (G): CA 45.324 45.324 44.887 0.437 RESID 64 (G): H 8.362 8.362 7.882 0.480 RESID 65 (S): N 117.882 117.882 117.306 0.576 RESID 65 (S): HA 4.562 4.562 4.728 -0.166 RESID 65 (S): C 173.569 173.569 173.563 0.006 RESID 65 (S): CA 58.949 58.949 58.026 0.923 RESID 65 (S): CB 64.638 64.638 64.451 0.187 RESID 65 (S): H 8.283 8.283 8.737 -0.454 RESID 66 (T): N 106.791 106.791 116.987 -10.196 RESID 66 (T): HA 6.288 6.288 5.892 0.396 RESID 66 (T): C 175.785 175.785 174.011 1.774 RESID 66 (T): CA 59.427 59.427 59.934 -0.507 RESID 66 (T): CB 72.988 72.988 71.046 1.942 RESID 66 (T): H 8.226 8.226 8.262 -0.036 RESID 67 (L): N 117.788 117.788 124.757 -6.969 RESID 67 (L): HA 4.849 4.849 4.899 -0.050 RESID 67 (L): C 175.963 175.963 175.966 -0.003 RESID 67 (L): CA 54.683 54.683 53.629 1.054 RESID 67 (L): CB 47.334 47.334 46.169 1.165 RESID 67 (L): H 8.773 8.773 8.410 0.363 RESID 68 (T): N 120.907 120.907 117.628 3.279 RESID 68 (T): HA 4.564 4.564 4.318 0.246 RESID 68 (T): C 173.237 173.237 174.759 -1.522 RESID 68 (T): CA 62.985 62.985 62.610 0.375 RESID 68 (T): CB 69.060 69.060 69.375 -0.315 RESID 68 (T): H 9.171 9.171 8.393 0.778 RESID 69 (N): N 123.642 123.642 121.302 2.340 RESID 69 (N): HA 4.260 4.260 4.307 -0.047 RESID 69 (N): C 173.221 173.221 173.360 -0.139 RESID 69 (N): CA 53.660 53.660 52.651 1.008 RESID 69 (N): CB 38.251 38.251 37.120 1.131 RESID 69 (N): H 9.288 9.288 8.142 1.146 RESID 70 (P): HA 4.814 4.814 4.578 0.236 RESID 70 (P): C 176.468 176.468 175.979 0.489 RESID 70 (P): CA 62.766 62.766 61.996 0.770 RESID 70 (P): CB 32.409 32.409 33.311 -0.902 RESID 71 (S): N 114.367 114.367 118.537 -4.170 RESID 71 (S): HA 4.623 4.623 4.243 0.380 RESID 71 (S): C 176.365 176.365 176.227 0.138 RESID 71 (S): CA 56.490 56.490 56.762 -0.272 RESID 71 (S): CB 65.746 65.746 64.048 1.698 RESID 71 (S): H 8.746 8.746 8.549 0.197 RESID 72 (A): N 123.713 123.713 124.801 -1.088 RESID 72 (A): HA 3.761 3.761 4.019 -0.258 RESID 72 (A): C 179.541 179.541 179.036 0.505 RESID 72 (A): CA 55.904 55.904 55.255 0.649 RESID 72 (A): CB 17.982 17.982 18.896 -0.914 RESID 72 (A): H 9.318 9.318 8.829 0.489 RESID 73 (D): N 116.546 116.546 116.926 -0.380 RESID 73 (D): HA 4.334 4.334 4.497 -0.163 RESID 73 (D): C 179.269 179.269 178.346 0.923 RESID 73 (D): CA 57.578 57.578 57.148 0.430 RESID 73 (D): CB 40.305 40.305 40.806 -0.501 RESID 73 (D): H 8.247 8.247 8.679 -0.432 RESID 74 (E): N 122.270 122.270 119.897 2.373 RESID 74 (E): HA 4.015 4.015 4.205 -0.190 RESID 74 (E): C 180.037 180.037 179.245 0.792 RESID 74 (E): CA 59.188 59.188 58.809 0.379 RESID 74 (E): CB 30.031 30.031 29.509 0.522 RESID 74 (E): H 7.879 7.879 7.702 0.177 RESID 75 (V): N 120.570 120.570 116.560 4.010 RESID 75 (V): HA 3.677 3.677 4.178 -0.501 RESID 75 (V): C 177.019 177.019 177.851 -0.832 RESID 75 (V): CA 67.228 67.228 65.666 1.562 RESID 75 (V): CB 31.233 31.233 30.842 0.391 RESID 75 (V): H 7.954 7.954 8.058 -0.104 RESID 76 (K): N 118.912 118.912 121.343 -2.431 RESID 76 (K): HA 3.836 3.836 3.988 -0.152 RESID 76 (K): C 178.149 178.149 178.707 -0.558 RESID 76 (K): CA 60.418 60.418 59.949 0.469 RESID 76 (K): CB 32.404 32.404 31.863 0.541 RESID 76 (K): H 8.363 8.363 8.347 0.016 RESID 77 (A): N 119.071 119.071 120.711 -1.640 RESID 77 (A): HA 4.072 4.072 4.070 0.002 RESID 77 (A): C 180.429 180.429 179.415 1.014 RESID 77 (A): CA 54.838 54.838 55.041 -0.203 RESID 77 (A): CB 18.161 18.161 18.209 -0.048 RESID 77 (A): H 7.942 7.942 7.792 0.150 RESID 78 (K): N 120.160 120.160 117.952 2.208 RESID 78 (K): HA 3.981 3.981 4.074 -0.093 RESID 78 (K): C 177.947 177.947 178.603 -0.656 RESID 78 (K): CA 58.049 58.049 58.188 -0.139 RESID 78 (K): CB 31.330 31.330 32.174 -0.844 RESID 78 (K): H 7.489 7.489 7.332 0.157 RESID 79 (L): N 118.876 118.876 122.866 -3.990 RESID 79 (L): HA 4.040 4.040 4.085 -0.045 RESID 79 (L): C 180.288 180.288 178.084 2.204 RESID 79 (L): CA 58.127 58.127 57.926 0.201 RESID 79 (L): CB 41.742 41.742 41.940 -0.198 RESID 79 (L): H 8.132 8.132 8.401 -0.269 RESID 80 (V): N 118.811 118.811 118.049 0.762 RESID 80 (V): HA 3.729 3.729 3.554 0.175 RESID 80 (V): C 178.410 178.410 176.748 1.662 RESID 80 (V): CA 65.941 65.941 66.519 -0.578 RESID 80 (V): CB 31.971 31.971 31.501 0.470 RESID 80 (V): H 7.879 7.879 8.569 -0.690 RESID 81 (K): N 121.302 121.302 118.843 2.459 RESID 81 (K): HA 4.080 4.080 4.458 -0.378 RESID 81 (K): C 179.478 179.478 179.301 0.177 RESID 81 (K): CA 58.974 58.974 58.799 0.175 RESID 81 (K): CB 32.512 32.512 32.575 -0.063 RESID 81 (K): H 7.572 7.572 7.410 0.163 RESID 82 (I): N 117.470 117.470 120.362 -2.892 RESID 82 (I): HA 3.941 3.941 3.840 0.101 RESID 82 (I): C 177.493 177.493 177.932 -0.439 RESID 82 (I): CA 63.654 63.654 64.072 -0.418 RESID 82 (I): CB 38.346 38.346 38.028 0.318 RESID 82 (I): H 8.151 8.151 7.897 0.254 RESID 83 (A): N 123.344 123.344 120.280 3.064 RESID 83 (A): HA 4.272 4.272 4.226 0.046 RESID 83 (A): C 179.129 179.129 178.396 0.733 RESID 83 (A): CA 53.934 53.934 53.316 0.618 RESID 83 (A): CB 18.724 18.724 18.780 -0.056 RESID 83 (A): H 7.857 7.857 8.096 -0.239 RESID 84 (G): N 105.945 105.945 106.186 -0.241 RESID 84 (G): C 174.789 174.789 175.132 -0.343 RESID 84 (G): CA 45.851 45.851 45.917 -0.066 RESID 84 (G): H 8.013 8.013 7.960 0.053 RESID 85 (L): N 120.804 120.804 118.857 1.947 RESID 85 (L): HA 4.267 4.267 4.111 0.156 RESID 85 (L): C 177.621 177.621 177.977 -0.356 RESID 85 (L): CA 55.529 55.529 56.872 -1.343 RESID 85 (L): CB 42.407 42.407 41.880 0.527 RESID 85 (L): H 7.715 7.715 7.657 0.058 RESID 86 (E): N 120.463 120.463 118.279 2.184 RESID 86 (E): HA 4.150 4.150 4.224 -0.074 RESID 86 (E): C 176.358 176.358 176.187 0.171 RESID 86 (E): CA 56.941 56.941 57.184 -0.243 RESID 86 (E): CB 30.177 30.177 31.156 -0.979 RESID 86 (E): H 8.207 8.207 7.755 0.452 RESID 87 (H): N 119.416 119.416 113.750 5.666 RESID 87 (H): HA 4.611 4.611 4.472 0.139 RESID 87 (H): C 174.995 174.995 173.027 1.968 RESID 87 (H): CA 56.093 56.093 55.824 0.269 RESID 87 (H): CB 30.318 30.318 31.514 -1.196 RESID 87 (H): H 8.203 8.203 7.749 0.454 N HA C CA CB H RESID 3 (T): -1.664 -0.095 -0.062 -0.061 0.400 -0.026 RESID 4 (A): 5.086 -0.584 1.667 0.837 -1.945 0.942 RESID 5 (A): -0.592 -0.268 0.454 -0.172 -1.329 -0.728 RESID 6 (L): 5.627 -0.448 0.296 0.782 -0.522 0.202 RESID 7 (T): 1.024 0.004 -1.559 -0.237 1.767 -0.627 RESID 8 (I): -3.695 0.465 -1.798 -1.843 1.086 -0.014 RESID 9 (Y): 1.387 0.307 1.427 0.848 -0.032 0.170 RESID 10 (T): -4.874 0.694 2.635 -1.032 2.514 0.376 RESID 11 (T): -9.673 0.008 2.582 -0.561 1.039 -0.528 RESID 12 (S): -1.871 -0.158 0.054 1.256 0.015 0.450 RESID 13 (W): 0.167 0.015 -0.070 -0.348 1.169 -0.338 RESID 14 (C): 4.674 -0.478 1.579 2.165 1.219 -1.347 RESID 15 (G): 4.373 ----- 1.830 0.390 ----- 0.069 RESID 16 (Y): 7.391 -0.286 3.523 3.779 -0.080 1.928 RESID 17 (C): 7.296 -0.193 0.132 1.028 0.737 2.079 RESID 18 (L): 2.098 -0.140 1.196 1.039 0.758 0.037 RESID 19 (R): -0.570 -0.075 0.587 1.648 0.809 0.424 RESID 20 (L): 0.291 0.145 0.111 0.229 -0.821 0.041 RESID 21 (K): -0.567 -0.321 -0.208 2.224 0.311 -0.408 RESID 22 (T): 2.708 -0.157 0.510 0.944 0.817 0.024 RESID 23 (A): 0.915 0.208 1.329 0.189 0.933 0.527 RESID 24 (L): 2.598 0.063 0.307 0.941 -1.682 0.744 RESID 25 (T): 2.419 0.082 1.284 0.468 -0.189 0.234 RESID 26 (A): 2.220 -0.018 0.091 0.531 -0.305 -0.185 RESID 27 (N): 0.649 -0.125 -1.658 0.430 1.385 -0.104 RESID 28 (R): 0.504 -0.014 -0.121 0.055 -0.822 0.462 RESID 29 (I): 1.433 -0.017 -0.687 -0.691 0.199 -0.074 RESID 30 (A): 0.208 -0.129 0.481 -0.318 0.156 -0.121 RESID 31 (Y): -6.365 0.385 -0.337 -0.461 0.156 -0.185 RESID 32 (D): -1.201 -0.044 0.015 -0.814 -1.054 -0.104 RESID 33 (E): 2.730 0.311 -0.031 -0.423 0.611 0.227 RESID 34 (V): 5.592 -0.443 -0.419 1.524 -0.346 0.730 RESID 35 (D): 1.383 -0.080 2.283 -0.182 -0.503 0.173 RESID 36 (I): 6.671 -0.352 0.917 2.161 0.340 1.070 RESID 37 (E): 1.052 -0.141 -0.758 -0.365 -0.809 0.911 RESID 38 (H): -1.926 0.247 -1.322 -2.789 -0.248 -1.412 RESID 39 (N): -1.194 0.027 -1.185 0.359 1.635 -0.778 RESID 40 (R): 0.274 0.078 1.050 -0.297 -0.452 0.932 RESID 41 (A): 0.908 0.076 2.202 0.369 -0.013 -0.036 RESID 42 (A): 1.385 0.241 -0.312 0.279 1.662 0.056 RESID 43 (A): -0.281 -0.155 0.579 0.922 -0.309 0.083 RESID 44 (E): -2.522 -0.110 1.088 0.110 -0.334 -0.001 RESID 45 (F): 2.317 0.108 0.678 -0.222 -1.064 0.163 RESID 46 (V): 1.729 -0.471 1.088 1.656 -0.688 -0.212 RESID 47 (G): 0.868 ----- 0.920 -0.315 ----- -0.007 RESID 48 (S): 2.159 -0.052 0.477 0.835 -0.794 0.613 RESID 49 (V): 0.639 0.373 0.600 0.061 -0.039 -0.342 RESID 50 (N): 0.903 0.381 -0.010 0.238 0.533 0.043 RESID 51 (G): 3.062 ----- 0.467 2.673 ----- -0.299 RESID 52 (G): -6.072 ----- 0.485 -0.682 ----- 0.892 RESID 53 (N): -0.509 -0.224 0.758 1.035 -0.934 -0.734 RESID 54 (R): 4.073 -0.531 -0.994 -1.630 -1.522 0.189 RESID 55 (T): -1.532 -0.784 -1.097 0.980 -1.430 -2.909 RESID 56 (V): 0.058 -0.515 -1.461 -0.394 -0.113 -0.450 RESID 57 (P): ----- 0.195 1.467 -0.778 1.802 ----- RESID 58 (T): 4.389 -0.076 -1.258 2.058 -0.737 -0.100 RESID 59 (V): 8.525 0.043 -0.795 1.123 0.433 0.677 RESID 60 (K): 0.481 -0.065 -0.452 0.330 1.853 0.656 RESID 61 (F): 2.848 0.018 0.438 -0.173 1.163 -0.127 RESID 62 (A): 0.906 0.004 0.316 0.467 0.681 1.042 RESID 63 (D): -1.672 0.014 -0.352 -0.570 -0.312 -0.154 RESID 64 (G): 1.491 ----- -0.718 0.437 ----- 0.480 RESID 65 (S): 0.576 -0.166 0.006 0.923 0.187 -0.454 RESID 66 (T): -10.196 0.396 1.774 -0.507 1.942 -0.036 RESID 67 (L): -6.969 -0.050 -0.003 1.054 1.165 0.363 RESID 68 (T): 3.279 0.246 -1.522 0.375 -0.315 0.778 RESID 69 (N): 2.340 -0.047 -0.139 1.008 1.131 1.146 RESID 70 (P): ----- 0.236 0.489 0.770 -0.902 ----- RESID 71 (S): -4.170 0.380 0.138 -0.272 1.698 0.197 RESID 72 (A): -1.088 -0.258 0.505 0.649 -0.914 0.489 RESID 73 (D): -0.380 -0.163 0.923 0.430 -0.501 -0.432 RESID 74 (E): 2.373 -0.190 0.792 0.379 0.522 0.177 RESID 75 (V): 4.010 -0.501 -0.832 1.562 0.391 -0.104 RESID 76 (K): -2.431 -0.152 -0.558 0.469 0.541 0.016 RESID 77 (A): -1.640 0.002 1.014 -0.203 -0.048 0.150 RESID 78 (K): 2.208 -0.093 -0.656 -0.139 -0.844 0.157 RESID 79 (L): -3.990 -0.045 2.204 0.201 -0.198 -0.269 RESID 80 (V): 0.762 0.175 1.662 -0.578 0.470 -0.690 RESID 81 (K): 2.459 -0.378 0.177 0.175 -0.063 0.163 RESID 82 (I): -2.892 0.101 -0.439 -0.418 0.318 0.254 RESID 83 (A): 3.064 0.046 0.733 0.618 -0.056 -0.239 RESID 84 (G): -0.241 ----- -0.343 -0.066 ----- 0.053 RESID 85 (L): 1.947 0.156 -0.356 -1.343 0.527 0.058 RESID 86 (E): 2.184 -0.074 0.171 -0.243 -0.979 0.452 RESID 87 (H): 5.666 0.139 1.968 0.269 -1.196 0.454 DATA CS_STAT_INFO N RMS: 3.495 ppm Count: 83 Average Difference: -0.694 +/- 3.446 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 92 Average Difference: 0.019 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 1.109 ppm Count: 86 Average Difference: -0.324 +/- 1.067 ppm DATA CS_STAT_INFO CA RMS: 1.032 ppm Count: 86 Average Difference: -0.311 +/- 0.990 ppm DATA CS_STAT_INFO CB RMS: 0.975 ppm Count: 80 Average Difference: -0.146 +/- 0.970 ppm DATA CS_STAT_INFO HN RMS: 0.667 ppm Count: 83 Average Difference: -0.096 +/- 0.665 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.201 4.201 4.487 -0.286 RESID 2 (V): C 175.807 175.807 175.275 0.532 RESID 2 (V): CA 62.405 62.405 62.386 0.018 RESID 2 (V): CB 32.771 32.771 32.699 0.072 RESID 3 (T): N 119.400 119.400 123.871 -4.471 RESID 3 (T): HA 4.264 4.264 4.397 -0.133 RESID 3 (T): C 173.768 173.768 173.666 0.102 RESID 3 (T): CA 61.695 61.695 62.704 -1.009 RESID 3 (T): CB 69.866 69.866 69.294 0.572 RESID 3 (T): H 8.275 8.275 8.851 -0.577 RESID 4 (A): N 126.744 126.744 123.913 2.831 RESID 4 (A): HA 4.186 4.186 4.602 -0.416 RESID 4 (A): C 177.004 177.004 176.444 0.560 RESID 4 (A): CA 52.136 52.136 51.151 0.986 RESID 4 (A): CB 19.538 19.538 20.752 -1.214 RESID 4 (A): H 8.389 8.389 7.425 0.964 RESID 5 (A): N 123.625 123.625 125.690 -2.065 RESID 5 (A): HA 4.265 4.265 4.219 0.046 RESID 5 (A): C 176.349 176.349 176.572 -0.223 RESID 5 (A): CA 52.924 52.924 54.108 -1.184 RESID 5 (A): CB 19.433 19.433 19.493 -0.060 RESID 5 (A): H 8.401 8.401 8.399 0.002 RESID 6 (L): N 116.180 116.180 110.189 5.991 RESID 6 (L): HA 4.619 4.619 5.286 -0.667 RESID 6 (L): C 175.053 175.053 174.780 0.273 RESID 6 (L): CA 54.302 54.302 53.086 1.216 RESID 6 (L): CB 44.422 44.422 45.334 -0.912 RESID 6 (L): H 7.503 7.503 7.445 0.058 RESID 7 (T): N 119.912 119.912 118.909 1.003 RESID 7 (T): HA 4.919 4.919 4.833 0.086 RESID 7 (T): C 172.579 172.579 174.057 -1.478 RESID 7 (T): CA 61.651 61.651 61.945 -0.294 RESID 7 (T): CB 70.791 70.791 69.523 1.268 RESID 7 (T): H 8.274 8.274 8.790 -0.516 RESID 8 (I): N 124.516 124.516 127.733 -3.217 RESID 8 (I): HA 4.657 4.657 4.165 0.492 RESID 8 (I): C 172.580 172.580 174.581 -2.001 RESID 8 (I): CA 59.183 59.183 61.016 -1.833 RESID 8 (I): CB 39.991 39.991 38.579 1.412 RESID 8 (I): H 9.057 9.057 9.092 -0.035 RESID 9 (Y): N 128.834 128.834 128.253 0.581 RESID 9 (Y): HA 5.431 5.431 5.352 0.079 RESID 9 (Y): C 176.588 176.588 175.360 1.228 RESID 9 (Y): CA 57.313 57.313 56.366 0.947 RESID 9 (Y): CB 39.309 39.309 39.669 -0.360 RESID 9 (Y): H 9.251 9.251 9.076 0.175 RESID 10 (T): N 112.113 112.113 116.394 -4.281 RESID 10 (T): HA 5.199 5.199 4.584 0.615 RESID 10 (T): C 175.024 175.024 172.196 2.828 RESID 10 (T): CA 59.817 59.817 60.453 -0.636 RESID 10 (T): CB 72.322 72.322 69.961 2.361 RESID 10 (T): H 8.775 8.775 8.146 0.629 RESID 11 (T): N 104.134 104.134 114.030 -9.896 RESID 11 (T): HA 4.571 4.571 4.737 -0.166 RESID 11 (T): C 176.138 176.138 175.237 0.901 RESID 11 (T): CA 60.910 60.910 60.063 0.847 RESID 11 (T): CB 72.028 72.028 70.084 1.944 RESID 11 (T): H 7.089 7.089 8.175 -1.086 RESID 12 (S): N 115.485 115.485 119.051 -3.566 RESID 12 (S): HA 4.072 4.072 4.307 -0.235 RESID 12 (S): C 175.207 175.207 175.053 0.154 RESID 12 (S): CA 61.033 61.033 60.064 0.969 RESID 12 (S): CB 63.240 63.240 63.190 0.050 RESID 12 (S): H 9.215 9.215 8.959 0.256 RESID 13 (W): N 116.393 116.393 116.670 -0.277 RESID 13 (W): HA 4.761 4.761 4.720 0.041 RESID 13 (W): C 175.922 175.922 175.635 0.287 RESID 13 (W): CA 54.108 54.108 54.506 -0.398 RESID 13 (W): CB 29.773 29.773 28.287 1.486 RESID 13 (W): H 6.934 6.934 7.319 -0.385 RESID 14 (C): N 125.897 125.897 121.879 4.018 RESID 14 (C): HA 4.230 4.230 4.479 -0.249 RESID 14 (C): C 178.318 178.318 176.186 2.132 RESID 14 (C): CA 60.580 60.580 59.312 1.268 RESID 14 (C): CB 30.472 30.472 29.708 0.764 RESID 14 (C): H 6.254 6.254 7.287 -1.033 RESID 15 (G): N 119.671 119.671 114.012 5.659 RESID 15 (G): C 176.991 176.991 175.475 1.516 RESID 15 (G): CA 47.401 47.401 46.699 0.702 RESID 15 (G): H 9.023 9.023 8.901 0.122 RESID 16 (Y): N 127.153 127.153 119.885 7.268 RESID 16 (Y): HA 4.251 4.251 4.357 -0.106 RESID 16 (Y): C 180.600 180.600 177.498 3.102 RESID 16 (Y): CA 61.912 61.912 59.549 2.363 RESID 16 (Y): CB 37.749 37.749 37.928 -0.179 RESID 16 (Y): H 9.567 9.567 7.548 2.019 RESID 17 (C): N 127.724 127.724 119.108 8.616 RESID 17 (C): HA 3.796 3.796 4.055 -0.259 RESID 17 (C): C 176.170 176.170 176.547 -0.377 RESID 17 (C): CA 64.998 64.998 63.566 1.432 RESID 17 (C): CB 28.616 28.616 27.085 1.531 RESID 17 (C): H 9.819 9.819 7.579 2.240 RESID 18 (L): N 120.018 120.018 118.464 1.554 RESID 18 (L): HA 3.956 3.956 4.183 -0.227 RESID 18 (L): C 179.462 179.462 178.512 0.950 RESID 18 (L): CA 58.651 58.651 57.331 1.321 RESID 18 (L): CB 41.547 41.547 40.775 0.772 RESID 18 (L): H 7.780 7.780 7.662 0.118 RESID 19 (R): N 119.445 119.445 119.833 -0.388 RESID 19 (R): HA 3.996 3.996 4.060 -0.064 RESID 19 (R): C 179.106 179.106 178.865 0.241 RESID 19 (R): CA 60.002 60.002 57.991 2.011 RESID 19 (R): CB 30.420 30.420 29.294 1.126 RESID 19 (R): H 8.115 8.115 7.445 0.670 RESID 20 (L): N 120.995 120.995 121.582 -0.587 RESID 20 (L): HA 4.304 4.304 4.069 0.235 RESID 20 (L): C 178.174 178.174 178.205 -0.031 RESID 20 (L): CA 57.978 57.978 57.732 0.246 RESID 20 (L): CB 40.945 40.945 41.584 -0.639 RESID 20 (L): H 7.999 7.999 8.478 -0.479 RESID 21 (K): N 118.260 118.260 118.116 0.144 RESID 21 (K): HA 3.338 3.338 3.808 -0.470 RESID 21 (K): C 179.192 179.192 179.383 -0.191 RESID 21 (K): CA 61.415 61.415 58.912 2.503 RESID 21 (K): CB 31.791 31.791 31.303 0.488 RESID 21 (K): H 8.106 8.106 8.058 0.048 RESID 22 (T): N 115.320 115.320 116.463 -1.143 RESID 22 (T): HA 3.906 3.906 3.996 -0.090 RESID 22 (T): C 176.569 176.569 176.302 0.267 RESID 22 (T): CA 66.851 66.851 66.630 0.221 RESID 22 (T): CB 68.873 68.873 68.388 0.485 RESID 22 (T): H 8.157 8.157 7.863 0.294 RESID 23 (A): N 125.271 125.271 123.969 1.302 RESID 23 (A): HA 4.304 4.304 3.986 0.318 RESID 23 (A): C 181.072 181.072 179.374 1.698 RESID 23 (A): CA 55.083 55.083 55.231 -0.148 RESID 23 (A): CB 19.095 19.095 18.372 0.723 RESID 23 (A): H 7.956 7.956 7.490 0.466 RESID 24 (L): N 120.236 120.236 117.683 2.553 RESID 24 (L): HA 4.028 4.028 3.936 0.092 RESID 24 (L): C 179.677 179.677 179.544 0.133 RESID 24 (L): CA 58.881 58.881 57.830 1.051 RESID 24 (L): CB 40.004 40.004 41.623 -1.619 RESID 24 (L): H 8.943 8.943 8.400 0.543 RESID 25 (T): N 118.461 118.461 115.571 2.890 RESID 25 (T): HA 4.211 4.211 4.154 0.057 RESID 25 (T): C 178.558 178.558 176.953 1.605 RESID 25 (T): CA 67.151 67.151 66.726 0.425 RESID 25 (T): CB 68.653 68.653 68.398 0.255 RESID 25 (T): H 8.573 8.573 8.242 0.331 RESID 26 (A): N 126.132 126.132 123.807 2.325 RESID 26 (A): HA 4.189 4.189 4.258 -0.069 RESID 26 (A): C 178.576 178.576 178.197 0.379 RESID 26 (A): CA 55.161 55.161 54.482 0.679 RESID 26 (A): CB 17.902 17.902 18.092 -0.190 RESID 26 (A): H 8.356 8.356 7.984 0.372 RESID 27 (N): N 114.678 114.678 114.066 0.612 RESID 27 (N): HA 4.685 4.685 4.865 -0.180 RESID 27 (N): C 172.743 172.743 174.170 -1.427 RESID 27 (N): CA 53.767 53.767 52.611 1.157 RESID 27 (N): CB 40.638 40.638 39.294 1.344 RESID 27 (N): H 7.473 7.473 7.562 -0.089 RESID 28 (R): N 115.726 115.726 116.265 -0.539 RESID 28 (R): HA 3.950 3.950 3.965 -0.015 RESID 28 (R): C 175.079 175.079 175.119 -0.040 RESID 28 (R): CA 57.092 57.092 57.006 0.086 RESID 28 (R): CB 26.396 26.396 27.259 -0.864 RESID 28 (R): H 8.164 8.164 7.825 0.339 RESID 29 (I): N 121.060 121.060 119.098 1.962 RESID 29 (I): HA 4.104 4.104 4.162 -0.058 RESID 29 (I): C 175.053 175.053 176.032 -0.979 RESID 29 (I): CA 60.615 60.615 61.035 -0.420 RESID 29 (I): CB 38.596 38.596 38.795 -0.199 RESID 29 (I): H 8.026 8.026 8.068 -0.042 RESID 30 (A): N 131.170 131.170 131.474 -0.304 RESID 30 (A): HA 4.180 4.180 4.397 -0.217 RESID 30 (A): C 176.389 176.389 175.857 0.532 RESID 30 (A): CA 51.873 51.873 51.894 -0.021 RESID 30 (A): CB 19.603 19.603 19.336 0.267 RESID 30 (A): H 8.330 8.330 8.471 -0.141 RESID 31 (Y): N 114.343 114.343 119.504 -5.161 RESID 31 (Y): HA 5.083 5.083 5.042 0.042 RESID 31 (Y): C 173.462 173.462 173.681 -0.219 RESID 31 (Y): CA 55.514 55.514 55.103 0.411 RESID 31 (Y): CB 41.073 41.073 40.464 0.609 RESID 31 (Y): H 7.532 7.532 7.825 -0.293 RESID 32 (D): N 121.053 121.053 119.531 1.522 RESID 32 (D): HA 4.929 4.929 4.962 -0.033 RESID 32 (D): C 174.554 174.554 174.076 0.478 RESID 32 (D): CA 52.945 52.945 52.969 -0.025 RESID 32 (D): CB 42.657 42.657 44.179 -1.522 RESID 32 (D): H 8.475 8.475 8.756 -0.281 RESID 33 (E): N 125.205 125.205 122.590 2.615 RESID 33 (E): HA 5.169 5.169 5.205 -0.036 RESID 33 (E): C 175.104 175.104 174.820 0.284 RESID 33 (E): CA 54.565 54.565 54.708 -0.143 RESID 33 (E): CB 32.354 32.354 33.027 -0.673 RESID 33 (E): H 8.856 8.856 8.586 0.270 RESID 34 (V): N 128.952 128.952 122.065 6.887 RESID 34 (V): HA 4.039 4.039 4.390 -0.351 RESID 34 (V): C 173.527 173.527 173.786 -0.259 RESID 34 (V): CA 61.477 61.477 60.495 0.982 RESID 34 (V): CB 34.258 34.258 36.230 -1.972 RESID 34 (V): H 8.765 8.765 8.472 0.293 RESID 35 (D): N 127.285 127.285 126.215 1.070 RESID 35 (D): HA 4.971 4.971 5.288 -0.317 RESID 35 (D): C 179.431 179.431 177.629 1.802 RESID 35 (D): CA 52.699 52.699 52.822 -0.123 RESID 35 (D): CB 41.969 41.969 42.392 -0.422 RESID 35 (D): H 8.406 8.406 8.600 -0.194 RESID 36 (I): N 120.558 120.558 118.795 1.763 RESID 36 (I): HA 4.344 4.344 4.251 0.093 RESID 36 (I): C 177.085 177.085 176.560 0.525 RESID 36 (I): CA 63.818 63.818 62.295 1.523 RESID 36 (I): CB 37.927 37.927 38.094 -0.167 RESID 36 (I): H 9.093 9.093 8.159 0.934 RESID 37 (E): N 121.671 121.671 120.033 1.638 RESID 37 (E): HA 4.150 4.150 4.071 0.079 RESID 37 (E): C 177.162 177.162 177.494 -0.332 RESID 37 (E): CA 58.350 58.350 58.313 0.037 RESID 37 (E): CB 29.170 29.170 29.463 -0.293 RESID 37 (E): H 8.803 8.803 8.970 -0.167 RESID 38 (H): N 114.690 114.690 114.881 -0.191 RESID 38 (H): HA 4.873 4.873 4.580 0.293 RESID 38 (H): C 174.121 174.121 175.163 -1.042 RESID 38 (H): CA 55.160 55.160 56.991 -1.831 RESID 38 (H): CB 30.938 30.938 30.498 0.440 RESID 38 (H): H 7.718 7.718 7.405 0.313 RESID 39 (N): N 118.085 118.085 118.234 -0.149 RESID 39 (N): HA 4.904 4.904 4.960 -0.056 RESID 39 (N): C 173.612 173.612 174.580 -0.968 RESID 39 (N): CA 52.688 52.688 52.673 0.015 RESID 39 (N): CB 39.540 39.540 39.268 0.272 RESID 39 (N): H 7.100 7.100 7.711 -0.611 RESID 40 (R): N 126.810 126.810 125.978 0.832 RESID 40 (R): HA 4.150 4.150 3.979 0.171 RESID 40 (R): C 178.335 178.335 177.495 0.840 RESID 40 (R): CA 59.428 59.428 60.356 -0.928 RESID 40 (R): CB 29.936 29.936 30.383 -0.447 RESID 40 (R): H 8.781 8.781 8.657 0.124 RESID 41 (A): N 122.220 122.220 121.593 0.627 RESID 41 (A): HA 4.215 4.215 4.091 0.124 RESID 41 (A): C 181.210 181.210 179.002 2.208 RESID 41 (A): CA 55.061 55.061 54.758 0.303 RESID 41 (A): CB 17.757 17.757 17.789 -0.032 RESID 41 (A): H 8.463 8.463 8.471 -0.008 RESID 42 (A): N 122.574 122.574 121.186 1.388 RESID 42 (A): HA 4.237 4.237 3.784 0.453 RESID 42 (A): C 178.954 178.954 178.821 0.133 RESID 42 (A): CA 54.451 54.451 54.044 0.407 RESID 42 (A): CB 19.739 19.739 17.840 1.899 RESID 42 (A): H 7.991 7.991 7.921 0.070 RESID 43 (A): N 121.066 121.066 121.420 -0.354 RESID 43 (A): HA 3.808 3.808 3.978 -0.170 RESID 43 (A): C 180.048 180.048 179.685 0.363 RESID 43 (A): CA 56.153 56.153 55.083 1.070 RESID 43 (A): CB 17.981 17.981 18.243 -0.262 RESID 43 (A): H 8.138 8.138 8.315 -0.177 RESID 44 (E): N 117.302 117.302 119.537 -2.235 RESID 44 (E): HA 3.957 3.957 4.054 -0.097 RESID 44 (E): C 179.671 179.671 178.650 1.021 RESID 44 (E): CA 58.957 58.957 58.945 0.012 RESID 44 (E): CB 29.128 29.128 29.511 -0.383 RESID 44 (E): H 8.232 8.232 8.369 -0.137 RESID 45 (F): N 122.365 122.365 120.995 1.370 RESID 45 (F): HA 4.232 4.232 4.160 0.072 RESID 45 (F): C 178.049 178.049 177.677 0.372 RESID 45 (F): CA 61.160 61.160 61.240 -0.081 RESID 45 (F): CB 38.182 38.182 39.167 -0.985 RESID 45 (F): H 8.084 8.084 7.904 0.180 RESID 46 (V): N 120.108 120.108 118.065 2.043 RESID 46 (V): HA 2.938 2.938 3.477 -0.539 RESID 46 (V): C 178.854 178.854 178.410 0.444 RESID 46 (V): CA 67.122 67.122 65.519 1.603 RESID 46 (V): CB 31.127 31.127 31.602 -0.475 RESID 46 (V): H 8.324 8.324 8.453 -0.129 RESID 47 (G): N 106.139 106.139 106.957 -0.818 RESID 47 (G): C 176.669 176.669 175.921 0.748 RESID 47 (G): CA 46.679 46.679 47.270 -0.591 RESID 47 (G): H 8.135 8.135 8.544 -0.409 RESID 48 (S): N 118.815 118.815 115.143 3.672 RESID 48 (S): HA 4.197 4.197 4.322 -0.125 RESID 48 (S): C 176.535 176.535 175.665 0.870 RESID 48 (S): CA 61.406 61.406 59.326 2.080 RESID 48 (S): CB 62.702 62.702 63.417 -0.715 RESID 48 (S): H 8.007 8.007 7.688 0.319 RESID 49 (V): N 115.282 115.282 115.280 0.002 RESID 49 (V): HA 4.318 4.318 4.259 0.059 RESID 49 (V): C 175.840 175.840 174.737 1.103 RESID 49 (V): CA 62.180 62.180 60.591 1.589 RESID 49 (V): CB 31.266 31.266 31.475 -0.209 RESID 49 (V): H 7.032 7.032 7.116 -0.084 RESID 50 (N): N 119.756 119.756 120.015 -0.259 RESID 50 (N): HA 5.109 5.109 4.878 0.231 RESID 50 (N): C 176.413 176.413 175.972 0.441 RESID 50 (N): CA 53.474 53.474 53.163 0.310 RESID 50 (N): CB 40.662 40.662 40.368 0.294 RESID 50 (N): H 7.365 7.365 7.299 0.066 RESID 51 (G): N 110.461 110.461 107.150 3.311 RESID 51 (G): C 174.958 174.958 174.394 0.564 RESID 51 (G): CA 47.509 47.509 44.745 2.764 RESID 51 (G): H 8.534 8.534 8.832 -0.298 RESID 52 (G): N 106.648 106.648 111.096 -4.448 RESID 52 (G): C 174.101 174.101 173.538 0.563 RESID 52 (G): CA 44.416 44.416 44.825 -0.409 RESID 52 (G): H 8.819 8.819 7.837 0.982 RESID 53 (N): N 119.237 119.237 119.579 -0.342 RESID 53 (N): HA 4.730 4.730 4.853 -0.123 RESID 53 (N): C 174.758 174.758 173.843 0.915 RESID 53 (N): CA 52.637 52.637 52.031 0.607 RESID 53 (N): CB 40.147 40.147 40.972 -0.825 RESID 53 (N): H 7.337 7.337 7.917 -0.580 RESID 54 (R): N 124.880 124.880 121.011 3.869 RESID 54 (R): HA 4.113 4.113 4.541 -0.428 RESID 54 (R): C 174.761 174.761 175.631 -0.870 RESID 54 (R): CA 55.176 55.176 56.827 -1.651 RESID 54 (R): CB 27.519 27.519 28.630 -1.111 RESID 54 (R): H 8.773 8.773 8.703 0.070 RESID 55 (T): N 117.868 117.868 118.126 -0.258 RESID 55 (T): HA 4.000 4.000 4.636 -0.636 RESID 55 (T): C 172.262 172.262 172.810 -0.548 RESID 55 (T): CA 63.305 63.305 62.725 0.580 RESID 55 (T): CB 69.241 69.241 71.614 -2.373 RESID 55 (T): H 6.979 6.979 9.572 -2.593 RESID 56 (V): N 117.571 117.571 121.183 -3.612 RESID 56 (V): HA 4.650 4.650 4.985 -0.335 RESID 56 (V): C 172.088 172.088 173.813 -1.725 RESID 56 (V): CA 57.163 57.163 57.546 -0.383 RESID 56 (V): CB 33.933 33.933 31.997 1.936 RESID 56 (V): H 8.042 8.042 8.401 -0.359 RESID 57 (P): HA 5.318 5.318 5.094 0.224 RESID 57 (P): C 177.528 177.528 176.467 1.061 RESID 57 (P): CA 61.782 61.782 62.627 -0.845 RESID 57 (P): CB 34.335 34.335 32.558 1.777 RESID 58 (T): N 121.164 121.164 116.163 5.001 RESID 58 (T): HA 5.042 5.042 4.956 0.086 RESID 58 (T): C 172.430 172.430 173.384 -0.954 RESID 58 (T): CA 63.593 63.593 61.654 1.939 RESID 58 (T): CB 71.690 71.690 72.340 -0.650 RESID 58 (T): H 8.288 8.288 8.705 -0.417 RESID 59 (V): N 127.110 127.110 119.793 7.317 RESID 59 (V): HA 4.928 4.928 4.852 0.076 RESID 59 (V): C 173.138 173.138 173.960 -0.822 RESID 59 (V): CA 60.487 60.487 59.333 1.154 RESID 59 (V): CB 33.914 33.914 32.986 0.928 RESID 59 (V): H 9.379 9.379 8.707 0.672 RESID 60 (K): N 126.644 126.644 126.304 0.340 RESID 60 (K): HA 5.361 5.361 5.051 0.310 RESID 60 (K): C 175.442 175.442 175.734 -0.292 RESID 60 (K): CA 54.646 54.646 54.711 -0.065 RESID 60 (K): CB 37.493 37.493 34.859 2.634 RESID 60 (K): H 9.285 9.285 8.649 0.636 RESID 61 (F): N 126.808 126.808 124.352 2.456 RESID 61 (F): HA 4.732 4.732 4.927 -0.195 RESID 61 (F): C 178.125 178.125 177.494 0.631 RESID 61 (F): CA 58.056 58.056 58.021 0.035 RESID 61 (F): CB 41.219 41.219 40.261 0.958 RESID 61 (F): H 9.044 9.044 9.306 -0.262 RESID 62 (A): N 123.447 123.447 123.480 -0.033 RESID 62 (A): HA 4.147 4.147 4.107 0.040 RESID 62 (A): C 177.730 177.730 177.316 0.414 RESID 62 (A): CA 54.923 54.923 53.879 1.044 RESID 62 (A): CB 19.249 19.249 18.623 0.626 RESID 62 (A): H 9.788 9.788 8.455 1.333 RESID 63 (D): N 113.469 113.469 115.740 -2.271 RESID 63 (D): HA 4.580 4.580 4.557 0.023 RESID 63 (D): C 177.033 177.033 177.328 -0.295 RESID 63 (D): CA 53.116 53.116 54.393 -1.277 RESID 63 (D): CB 40.037 40.037 41.099 -1.062 RESID 63 (D): H 7.663 7.663 8.303 -0.640 RESID 64 (G): N 109.384 109.384 107.440 1.944 RESID 64 (G): C 173.663 173.663 174.011 -0.348 RESID 64 (G): CA 45.324 45.324 45.239 0.085 RESID 64 (G): H 8.362 8.362 7.994 0.368 RESID 65 (S): N 117.882 117.882 115.607 2.275 RESID 65 (S): HA 4.562 4.562 4.975 -0.413 RESID 65 (S): C 173.569 173.569 173.645 -0.076 RESID 65 (S): CA 58.949 58.949 57.836 1.113 RESID 65 (S): CB 64.638 64.638 64.842 -0.204 RESID 65 (S): H 8.283 8.283 7.971 0.312 RESID 66 (T): N 106.791 106.791 113.285 -6.494 RESID 66 (T): HA 6.288 6.288 5.820 0.468 RESID 66 (T): C 175.785 175.785 173.734 2.051 RESID 66 (T): CA 59.427 59.427 60.269 -0.842 RESID 66 (T): CB 72.988 72.988 71.653 1.335 RESID 66 (T): H 8.226 8.226 8.306 -0.080 RESID 67 (L): N 117.788 117.788 121.425 -3.637 RESID 67 (L): HA 4.849 4.849 4.848 0.001 RESID 67 (L): C 175.963 175.963 176.508 -0.545 RESID 67 (L): CA 54.683 54.683 53.783 0.900 RESID 67 (L): CB 47.334 47.334 45.642 1.692 RESID 67 (L): H 8.773 8.773 8.557 0.216 RESID 68 (T): N 120.907 120.907 118.495 2.412 RESID 68 (T): HA 4.564 4.564 4.043 0.521 RESID 68 (T): C 173.237 173.237 174.554 -1.317 RESID 68 (T): CA 62.985 62.985 62.941 0.044 RESID 68 (T): CB 69.060 69.060 69.187 -0.127 RESID 68 (T): H 9.171 9.171 8.425 0.746 RESID 69 (N): N 123.642 123.642 123.572 0.070 RESID 69 (N): HA 4.260 4.260 4.336 -0.076 RESID 69 (N): C 173.221 173.221 173.523 -0.302 RESID 69 (N): CA 53.660 53.660 53.212 0.448 RESID 69 (N): CB 38.251 38.251 38.248 0.003 RESID 69 (N): H 9.288 9.288 8.142 1.146 RESID 70 (P): HA 4.814 4.814 4.639 0.175 RESID 70 (P): C 176.468 176.468 175.818 0.650 RESID 70 (P): CA 62.766 62.766 62.131 0.635 RESID 70 (P): CB 32.409 32.409 33.290 -0.881 RESID 71 (S): N 114.367 114.367 117.081 -2.714 RESID 71 (S): HA 4.623 4.623 4.263 0.360 RESID 71 (S): C 176.365 176.365 176.370 -0.005 RESID 71 (S): CA 56.490 56.490 57.112 -0.622 RESID 71 (S): CB 65.746 65.746 64.136 1.609 RESID 71 (S): H 8.746 8.746 8.283 0.463 RESID 72 (A): N 123.713 123.713 124.414 -0.701 RESID 72 (A): HA 3.761 3.761 4.086 -0.325 RESID 72 (A): C 179.541 179.541 179.536 0.005 RESID 72 (A): CA 55.904 55.904 55.512 0.392 RESID 72 (A): CB 17.982 17.982 18.772 -0.790 RESID 72 (A): H 9.318 9.318 8.686 0.632 RESID 73 (D): N 116.546 116.546 115.340 1.206 RESID 73 (D): HA 4.334 4.334 4.474 -0.140 RESID 73 (D): C 179.269 179.269 178.015 1.254 RESID 73 (D): CA 57.578 57.578 56.677 0.901 RESID 73 (D): CB 40.305 40.305 40.956 -0.651 RESID 73 (D): H 8.247 8.247 8.699 -0.452 RESID 74 (E): N 122.270 122.270 119.351 2.919 RESID 74 (E): HA 4.015 4.015 4.157 -0.142 RESID 74 (E): C 180.037 180.037 179.214 0.823 RESID 74 (E): CA 59.188 59.188 59.038 0.150 RESID 74 (E): CB 30.031 30.031 29.349 0.682 RESID 74 (E): H 7.879 7.879 7.616 0.263 RESID 75 (V): N 120.570 120.570 117.505 3.065 RESID 75 (V): HA 3.677 3.677 4.019 -0.342 RESID 75 (V): C 177.019 177.019 177.705 -0.686 RESID 75 (V): CA 67.228 67.228 66.154 1.073 RESID 75 (V): CB 31.233 31.233 31.095 0.138 RESID 75 (V): H 7.954 7.954 8.228 -0.274 RESID 76 (K): N 118.912 118.912 120.914 -2.002 RESID 76 (K): HA 3.836 3.836 3.944 -0.108 RESID 76 (K): C 178.149 178.149 178.826 -0.677 RESID 76 (K): CA 60.418 60.418 59.998 0.419 RESID 76 (K): CB 32.404 32.404 31.920 0.484 RESID 76 (K): H 8.363 8.363 7.913 0.450 RESID 77 (A): N 119.071 119.071 120.167 -1.096 RESID 77 (A): HA 4.072 4.072 4.169 -0.097 RESID 77 (A): C 180.429 180.429 178.846 1.583 RESID 77 (A): CA 54.838 54.838 54.906 -0.068 RESID 77 (A): CB 18.161 18.161 18.315 -0.154 RESID 77 (A): H 7.942 7.942 7.843 0.099 RESID 78 (K): N 120.160 120.160 117.577 2.583 RESID 78 (K): HA 3.981 3.981 4.090 -0.109 RESID 78 (K): C 177.947 177.947 178.978 -1.031 RESID 78 (K): CA 58.049 58.049 58.095 -0.046 RESID 78 (K): CB 31.330 31.330 32.433 -1.103 RESID 78 (K): H 7.489 7.489 7.505 -0.016 RESID 79 (L): N 118.876 118.876 122.854 -3.978 RESID 79 (L): HA 4.040 4.040 4.225 -0.185 RESID 79 (L): C 180.288 180.288 177.611 2.677 RESID 79 (L): CA 58.127 58.127 57.625 0.502 RESID 79 (L): CB 41.742 41.742 42.161 -0.419 RESID 79 (L): H 8.132 8.132 8.551 -0.419 RESID 80 (V): N 118.811 118.811 118.455 0.356 RESID 80 (V): HA 3.729 3.729 3.590 0.139 RESID 80 (V): C 178.410 178.410 177.080 1.330 RESID 80 (V): CA 65.941 65.941 66.414 -0.473 RESID 80 (V): CB 31.971 31.971 31.506 0.465 RESID 80 (V): H 7.879 7.879 8.524 -0.645 RESID 81 (K): N 121.302 121.302 117.147 4.155 RESID 81 (K): HA 4.080 4.080 4.287 -0.207 RESID 81 (K): C 179.478 179.478 177.930 1.548 RESID 81 (K): CA 58.974 58.974 58.683 0.291 RESID 81 (K): CB 32.512 32.512 32.360 0.152 RESID 81 (K): H 7.572 7.572 7.582 -0.010 RESID 82 (I): N 117.470 117.470 118.174 -0.704 RESID 82 (I): HA 3.941 3.941 3.966 -0.025 RESID 82 (I): C 177.493 177.493 177.476 0.017 RESID 82 (I): CA 63.654 63.654 63.480 0.174 RESID 82 (I): CB 38.346 38.346 38.812 -0.466 RESID 82 (I): H 8.151 8.151 7.588 0.563 RESID 83 (A): N 123.344 123.344 120.766 2.578 RESID 83 (A): HA 4.272 4.272 4.239 0.033 RESID 83 (A): C 179.129 179.129 178.403 0.726 RESID 83 (A): CA 53.934 53.934 53.261 0.673 RESID 83 (A): CB 18.724 18.724 19.849 -1.125 RESID 83 (A): H 7.857 7.857 7.838 0.019 RESID 84 (G): N 105.945 105.945 106.493 -0.548 RESID 84 (G): C 174.789 174.789 174.091 0.698 RESID 84 (G): CA 45.851 45.851 45.464 0.387 RESID 84 (G): H 8.013 8.013 7.913 0.100 RESID 85 (L): N 120.804 120.804 118.624 2.180 RESID 85 (L): HA 4.267 4.267 4.377 -0.110 RESID 85 (L): C 177.621 177.621 176.352 1.269 RESID 85 (L): CA 55.529 55.529 55.270 0.259 RESID 85 (L): CB 42.407 42.407 43.043 -0.636 RESID 85 (L): H 7.715 7.715 7.488 0.227 RESID 86 (E): N 120.463 120.463 118.419 2.044 RESID 86 (E): HA 4.150 4.150 4.219 -0.069 RESID 86 (E): C 176.358 176.358 176.869 -0.511 RESID 86 (E): CA 56.941 56.941 56.196 0.745 RESID 86 (E): CB 30.177 30.177 29.595 0.583 RESID 86 (E): H 8.207 8.207 8.051 0.156 RESID 87 (H): N 119.416 119.416 120.416 -1.000 RESID 87 (H): HA 4.611 4.611 4.022 0.589 RESID 87 (H): C 174.995 174.995 175.012 -0.017 RESID 87 (H): CA 56.093 56.093 58.408 -2.315 RESID 87 (H): CB 30.318 30.318 28.603 1.715 RESID 87 (H): H 8.203 8.203 8.739 -0.536 N HA C CA CB H RESID 3 (T): -4.471 -0.133 0.102 -1.009 0.572 -0.577 RESID 4 (A): 2.831 -0.416 0.560 0.986 -1.214 0.964 RESID 5 (A): -2.065 0.046 -0.223 -1.184 -0.060 0.002 RESID 6 (L): 5.991 -0.667 0.273 1.216 -0.912 0.058 RESID 7 (T): 1.003 0.086 -1.478 -0.294 1.268 -0.516 RESID 8 (I): -3.217 0.492 -2.001 -1.833 1.412 -0.035 RESID 9 (Y): 0.581 0.079 1.228 0.947 -0.360 0.175 RESID 10 (T): -4.281 0.615 2.828 -0.636 2.361 0.629 RESID 11 (T): -9.896 -0.166 0.901 0.847 1.944 -1.086 RESID 12 (S): -3.566 -0.235 0.154 0.969 0.050 0.256 RESID 13 (W): -0.277 0.041 0.287 -0.398 1.486 -0.385 RESID 14 (C): 4.018 -0.249 2.132 1.268 0.764 -1.033 RESID 15 (G): 5.659 ----- 1.516 0.702 ----- 0.122 RESID 16 (Y): 7.268 -0.106 3.102 2.363 -0.179 2.019 RESID 17 (C): 8.616 -0.259 -0.377 1.432 1.531 2.240 RESID 18 (L): 1.554 -0.227 0.950 1.321 0.772 0.118 RESID 19 (R): -0.388 -0.064 0.241 2.011 1.126 0.670 RESID 20 (L): -0.587 0.235 -0.031 0.246 -0.639 -0.479 RESID 21 (K): 0.144 -0.470 -0.191 2.503 0.488 0.048 RESID 22 (T): -1.143 -0.090 0.267 0.221 0.485 0.294 RESID 23 (A): 1.302 0.318 1.698 -0.148 0.723 0.466 RESID 24 (L): 2.553 0.092 0.133 1.051 -1.619 0.543 RESID 25 (T): 2.890 0.057 1.605 0.425 0.255 0.331 RESID 26 (A): 2.325 -0.069 0.379 0.679 -0.190 0.372 RESID 27 (N): 0.612 -0.180 -1.427 1.157 1.344 -0.089 RESID 28 (R): -0.539 -0.015 -0.040 0.086 -0.864 0.339 RESID 29 (I): 1.962 -0.058 -0.979 -0.420 -0.199 -0.042 RESID 30 (A): -0.304 -0.217 0.532 -0.021 0.267 -0.141 RESID 31 (Y): -5.161 0.042 -0.219 0.411 0.609 -0.293 RESID 32 (D): 1.522 -0.033 0.478 -0.025 -1.522 -0.281 RESID 33 (E): 2.615 -0.036 0.284 -0.143 -0.673 0.270 RESID 34 (V): 6.887 -0.351 -0.259 0.982 -1.972 0.293 RESID 35 (D): 1.070 -0.317 1.802 -0.123 -0.422 -0.194 RESID 36 (I): 1.763 0.093 0.525 1.523 -0.167 0.934 RESID 37 (E): 1.638 0.079 -0.332 0.037 -0.293 -0.167 RESID 38 (H): -0.191 0.293 -1.042 -1.831 0.440 0.313 RESID 39 (N): -0.149 -0.056 -0.968 0.015 0.272 -0.611 RESID 40 (R): 0.832 0.171 0.840 -0.928 -0.447 0.124 RESID 41 (A): 0.627 0.124 2.208 0.303 -0.032 -0.008 RESID 42 (A): 1.388 0.453 0.133 0.407 1.899 0.070 RESID 43 (A): -0.354 -0.170 0.363 1.070 -0.262 -0.177 RESID 44 (E): -2.235 -0.097 1.021 0.012 -0.383 -0.137 RESID 45 (F): 1.370 0.072 0.372 -0.081 -0.985 0.180 RESID 46 (V): 2.043 -0.539 0.444 1.603 -0.475 -0.129 RESID 47 (G): -0.818 ----- 0.748 -0.591 ----- -0.409 RESID 48 (S): 3.672 -0.125 0.870 2.080 -0.715 0.319 RESID 49 (V): 0.002 0.059 1.103 1.589 -0.209 -0.084 RESID 50 (N): -0.259 0.231 0.441 0.310 0.294 0.066 RESID 51 (G): 3.311 ----- 0.564 2.764 ----- -0.298 RESID 52 (G): -4.448 ----- 0.563 -0.409 ----- 0.982 RESID 53 (N): -0.342 -0.123 0.915 0.607 -0.825 -0.580 RESID 54 (R): 3.869 -0.428 -0.870 -1.651 -1.111 0.070 RESID 55 (T): -0.258 -0.636 -0.548 0.580 -2.373 -2.593 RESID 56 (V): -3.612 -0.335 -1.725 -0.383 1.936 -0.359 RESID 57 (P): ----- 0.224 1.061 -0.845 1.777 ----- RESID 58 (T): 5.001 0.086 -0.954 1.939 -0.650 -0.417 RESID 59 (V): 7.317 0.076 -0.822 1.154 0.928 0.672 RESID 60 (K): 0.340 0.310 -0.292 -0.065 2.634 0.636 RESID 61 (F): 2.456 -0.195 0.631 0.035 0.958 -0.262 RESID 62 (A): -0.033 0.040 0.414 1.044 0.626 1.333 RESID 63 (D): -2.271 0.023 -0.295 -1.277 -1.062 -0.640 RESID 64 (G): 1.944 ----- -0.348 0.085 ----- 0.368 RESID 65 (S): 2.275 -0.413 -0.076 1.113 -0.204 0.312 RESID 66 (T): -6.494 0.468 2.051 -0.842 1.335 -0.080 RESID 67 (L): -3.637 0.001 -0.545 0.900 1.692 0.216 RESID 68 (T): 2.412 0.521 -1.317 0.044 -0.127 0.746 RESID 69 (N): 0.070 -0.076 -0.302 0.448 0.003 1.146 RESID 70 (P): ----- 0.175 0.650 0.635 -0.881 ----- RESID 71 (S): -2.714 0.360 -0.005 -0.622 1.609 0.463 RESID 72 (A): -0.701 -0.325 0.005 0.392 -0.790 0.632 RESID 73 (D): 1.206 -0.140 1.254 0.901 -0.651 -0.452 RESID 74 (E): 2.919 -0.142 0.823 0.150 0.682 0.263 RESID 75 (V): 3.065 -0.342 -0.686 1.073 0.138 -0.274 RESID 76 (K): -2.002 -0.108 -0.677 0.419 0.484 0.450 RESID 77 (A): -1.096 -0.097 1.583 -0.068 -0.154 0.099 RESID 78 (K): 2.583 -0.109 -1.031 -0.046 -1.103 -0.016 RESID 79 (L): -3.978 -0.185 2.677 0.502 -0.419 -0.419 RESID 80 (V): 0.356 0.139 1.330 -0.473 0.465 -0.645 RESID 81 (K): 4.155 -0.207 1.548 0.291 0.152 -0.010 RESID 82 (I): -0.704 -0.025 0.017 0.174 -0.466 0.563 RESID 83 (A): 2.578 0.033 0.726 0.673 -1.125 0.019 RESID 84 (G): -0.548 ----- 0.698 0.387 ----- 0.100 RESID 85 (L): 2.180 -0.110 1.269 0.259 -0.636 0.227 RESID 86 (E): 2.044 -0.069 -0.511 0.745 0.583 0.156 RESID 87 (H): -1.000 0.589 -0.017 -2.315 1.715 -0.536 DATA CS_STAT_INFO N RMS: 3.186 ppm Count: 83 Average Difference: -0.615 +/- 3.144 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 92 Average Difference: 0.024 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 1.060 ppm Count: 86 Average Difference: -0.340 +/- 1.010 ppm DATA CS_STAT_INFO CA RMS: 1.016 ppm Count: 86 Average Difference: -0.342 +/- 0.962 ppm DATA CS_STAT_INFO CB RMS: 1.029 ppm Count: 80 Average Difference: -0.135 +/- 1.027 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 83 Average Difference: -0.087 +/- 0.633 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.201 4.201 4.516 -0.315 RESID 2 (V): C 175.807 175.807 174.854 0.953 RESID 2 (V): CA 62.405 62.405 62.650 -0.245 RESID 2 (V): CB 32.771 32.771 34.105 -1.334 RESID 3 (T): N 119.400 119.400 120.965 -1.565 RESID 3 (T): HA 4.264 4.264 4.574 -0.310 RESID 3 (T): C 173.768 173.768 173.122 0.646 RESID 3 (T): CA 61.695 61.695 61.428 0.267 RESID 3 (T): CB 69.866 69.866 69.219 0.647 RESID 3 (T): H 8.275 8.275 8.322 -0.047 RESID 4 (A): N 126.744 126.744 122.316 4.428 RESID 4 (A): HA 4.186 4.186 4.641 -0.455 RESID 4 (A): C 177.004 177.004 176.057 0.947 RESID 4 (A): CA 52.136 52.136 51.311 0.825 RESID 4 (A): CB 19.538 19.538 20.610 -1.072 RESID 4 (A): H 8.389 8.389 7.568 0.821 RESID 5 (A): N 123.625 123.625 123.960 -0.335 RESID 5 (A): HA 4.265 4.265 4.366 -0.101 RESID 5 (A): C 176.349 176.349 175.709 0.640 RESID 5 (A): CA 52.924 52.924 53.094 -0.170 RESID 5 (A): CB 19.433 19.433 20.044 -0.611 RESID 5 (A): H 8.401 8.401 8.522 -0.121 RESID 6 (L): N 116.180 116.180 112.441 3.739 RESID 6 (L): HA 4.619 4.619 5.232 -0.613 RESID 6 (L): C 175.053 175.053 174.231 0.822 RESID 6 (L): CA 54.302 54.302 53.223 1.079 RESID 6 (L): CB 44.422 44.422 43.841 0.581 RESID 6 (L): H 7.503 7.503 7.532 -0.029 RESID 7 (T): N 119.912 119.912 117.696 2.216 RESID 7 (T): HA 4.919 4.919 5.240 -0.321 RESID 7 (T): C 172.579 172.579 173.750 -1.171 RESID 7 (T): CA 61.651 61.651 61.398 0.253 RESID 7 (T): CB 70.791 70.791 70.745 0.046 RESID 7 (T): H 8.274 8.274 8.763 -0.489 RESID 8 (I): N 124.516 124.516 125.948 -1.432 RESID 8 (I): HA 4.657 4.657 4.398 0.259 RESID 8 (I): C 172.580 172.580 174.512 -1.932 RESID 8 (I): CA 59.183 59.183 60.683 -1.500 RESID 8 (I): CB 39.991 39.991 39.229 0.762 RESID 8 (I): H 9.057 9.057 9.040 0.017 RESID 9 (Y): N 128.834 128.834 127.582 1.252 RESID 9 (Y): HA 5.431 5.431 5.478 -0.047 RESID 9 (Y): C 176.588 176.588 175.350 1.238 RESID 9 (Y): CA 57.313 57.313 56.351 0.962 RESID 9 (Y): CB 39.309 39.309 39.978 -0.669 RESID 9 (Y): H 9.251 9.251 9.094 0.157 RESID 10 (T): N 112.113 112.113 116.175 -4.062 RESID 10 (T): HA 5.199 5.199 4.623 0.576 RESID 10 (T): C 175.024 175.024 172.252 2.772 RESID 10 (T): CA 59.817 59.817 60.400 -0.583 RESID 10 (T): CB 72.322 72.322 69.863 2.459 RESID 10 (T): H 8.775 8.775 8.099 0.676 RESID 11 (T): N 104.134 104.134 111.741 -7.607 RESID 11 (T): HA 4.571 4.571 4.731 -0.160 RESID 11 (T): C 176.138 176.138 175.336 0.802 RESID 11 (T): CA 60.910 60.910 59.250 1.660 RESID 11 (T): CB 72.028 72.028 70.862 1.166 RESID 11 (T): H 7.089 7.089 8.101 -1.012 RESID 12 (S): N 115.485 115.485 116.900 -1.415 RESID 12 (S): HA 4.072 4.072 4.447 -0.375 RESID 12 (S): C 175.207 175.207 174.762 0.445 RESID 12 (S): CA 61.033 61.033 60.346 0.687 RESID 12 (S): CB 63.240 63.240 63.522 -0.282 RESID 12 (S): H 9.215 9.215 8.849 0.366 RESID 13 (W): N 116.393 116.393 116.631 -0.238 RESID 13 (W): HA 4.761 4.761 4.835 -0.074 RESID 13 (W): C 175.922 175.922 175.399 0.523 RESID 13 (W): CA 54.108 54.108 53.870 0.238 RESID 13 (W): CB 29.773 29.773 28.910 0.863 RESID 13 (W): H 6.934 6.934 6.996 -0.062 RESID 14 (C): N 125.897 125.897 122.180 3.717 RESID 14 (C): HA 4.230 4.230 4.416 -0.186 RESID 14 (C): C 178.318 178.318 176.686 1.632 RESID 14 (C): CA 60.580 60.580 59.429 1.151 RESID 14 (C): CB 30.472 30.472 28.586 1.886 RESID 14 (C): H 6.254 6.254 7.157 -0.903 RESID 15 (G): N 119.671 119.671 116.049 3.622 RESID 15 (G): C 176.991 176.991 175.188 1.803 RESID 15 (G): CA 47.401 47.401 46.941 0.460 RESID 15 (G): H 9.023 9.023 8.965 0.058 RESID 16 (Y): N 127.153 127.153 119.711 7.442 RESID 16 (Y): HA 4.251 4.251 4.601 -0.350 RESID 16 (Y): C 180.600 180.600 177.103 3.497 RESID 16 (Y): CA 61.912 61.912 56.916 4.995 RESID 16 (Y): CB 37.749 37.749 37.324 0.425 RESID 16 (Y): H 9.567 9.567 7.474 2.093 RESID 17 (C): N 127.724 127.724 120.413 7.311 RESID 17 (C): HA 3.796 3.796 4.056 -0.260 RESID 17 (C): C 176.170 176.170 176.363 -0.193 RESID 17 (C): CA 64.998 64.998 63.521 1.477 RESID 17 (C): CB 28.616 28.616 27.902 0.714 RESID 17 (C): H 9.819 9.819 7.928 1.891 RESID 18 (L): N 120.018 120.018 117.696 2.322 RESID 18 (L): HA 3.956 3.956 4.210 -0.254 RESID 18 (L): C 179.462 179.462 178.593 0.869 RESID 18 (L): CA 58.651 58.651 57.328 1.323 RESID 18 (L): CB 41.547 41.547 39.648 1.899 RESID 18 (L): H 7.780 7.780 7.977 -0.197 RESID 19 (R): N 119.445 119.445 120.268 -0.823 RESID 19 (R): HA 3.996 3.996 4.077 -0.081 RESID 19 (R): C 179.106 179.106 178.568 0.538 RESID 19 (R): CA 60.002 60.002 58.477 1.525 RESID 19 (R): CB 30.420 30.420 29.543 0.877 RESID 19 (R): H 8.115 8.115 7.575 0.540 RESID 20 (L): N 120.995 120.995 120.637 0.358 RESID 20 (L): HA 4.304 4.304 4.107 0.197 RESID 20 (L): C 178.174 178.174 178.077 0.097 RESID 20 (L): CA 57.978 57.978 57.656 0.322 RESID 20 (L): CB 40.945 40.945 41.655 -0.710 RESID 20 (L): H 7.999 7.999 8.276 -0.277 RESID 21 (K): N 118.260 118.260 118.978 -0.718 RESID 21 (K): HA 3.338 3.338 3.762 -0.424 RESID 21 (K): C 179.192 179.192 179.279 -0.087 RESID 21 (K): CA 61.415 61.415 59.261 2.154 RESID 21 (K): CB 31.791 31.791 31.337 0.454 RESID 21 (K): H 8.106 8.106 8.227 -0.121 RESID 22 (T): N 115.320 115.320 116.381 -1.061 RESID 22 (T): HA 3.906 3.906 3.924 -0.018 RESID 22 (T): C 176.569 176.569 176.027 0.542 RESID 22 (T): CA 66.851 66.851 67.241 -0.390 RESID 22 (T): CB 68.873 68.873 68.360 0.513 RESID 22 (T): H 8.157 8.157 8.291 -0.134 RESID 23 (A): N 125.271 125.271 123.711 1.560 RESID 23 (A): HA 4.304 4.304 4.066 0.238 RESID 23 (A): C 181.072 181.072 179.822 1.250 RESID 23 (A): CA 55.083 55.083 55.044 0.039 RESID 23 (A): CB 19.095 19.095 18.175 0.920 RESID 23 (A): H 7.956 7.956 7.456 0.500 RESID 24 (L): N 120.236 120.236 117.071 3.165 RESID 24 (L): HA 4.028 4.028 3.927 0.101 RESID 24 (L): C 179.677 179.677 179.327 0.350 RESID 24 (L): CA 58.881 58.881 57.760 1.121 RESID 24 (L): CB 40.004 40.004 41.538 -1.534 RESID 24 (L): H 8.943 8.943 8.279 0.664 RESID 25 (T): N 118.461 118.461 115.992 2.469 RESID 25 (T): HA 4.211 4.211 4.162 0.049 RESID 25 (T): C 178.558 178.558 177.130 1.428 RESID 25 (T): CA 67.151 67.151 66.748 0.403 RESID 25 (T): CB 68.653 68.653 68.816 -0.163 RESID 25 (T): H 8.573 8.573 8.164 0.409 RESID 26 (A): N 126.132 126.132 123.209 2.923 RESID 26 (A): HA 4.189 4.189 4.198 -0.009 RESID 26 (A): C 178.576 178.576 178.317 0.259 RESID 26 (A): CA 55.161 55.161 54.283 0.878 RESID 26 (A): CB 17.902 17.902 18.398 -0.496 RESID 26 (A): H 8.356 8.356 8.310 0.046 RESID 27 (N): N 114.678 114.678 115.388 -0.710 RESID 27 (N): HA 4.685 4.685 4.875 -0.190 RESID 27 (N): C 172.743 172.743 174.147 -1.404 RESID 27 (N): CA 53.767 53.767 52.828 0.939 RESID 27 (N): CB 40.638 40.638 39.552 1.086 RESID 27 (N): H 7.473 7.473 7.502 -0.029 RESID 28 (R): N 115.726 115.726 115.862 -0.136 RESID 28 (R): HA 3.950 3.950 3.907 0.043 RESID 28 (R): C 175.079 175.079 174.731 0.348 RESID 28 (R): CA 57.092 57.092 57.109 -0.017 RESID 28 (R): CB 26.396 26.396 27.129 -0.733 RESID 28 (R): H 8.164 8.164 7.600 0.564 RESID 29 (I): N 121.060 121.060 120.019 1.041 RESID 29 (I): HA 4.104 4.104 4.308 -0.204 RESID 29 (I): C 175.053 175.053 175.297 -0.244 RESID 29 (I): CA 60.615 60.615 60.087 0.528 RESID 29 (I): CB 38.596 38.596 39.634 -1.038 RESID 29 (I): H 8.026 8.026 8.302 -0.276 RESID 30 (A): N 131.170 131.170 131.441 -0.271 RESID 30 (A): HA 4.180 4.180 4.428 -0.248 RESID 30 (A): C 176.389 176.389 175.819 0.570 RESID 30 (A): CA 51.873 51.873 52.089 -0.216 RESID 30 (A): CB 19.603 19.603 19.864 -0.261 RESID 30 (A): H 8.330 8.330 8.466 -0.136 RESID 31 (Y): N 114.343 114.343 117.728 -3.385 RESID 31 (Y): HA 5.083 5.083 5.112 -0.029 RESID 31 (Y): C 173.462 173.462 173.375 0.087 RESID 31 (Y): CA 55.514 55.514 55.342 0.172 RESID 31 (Y): CB 41.073 41.073 40.259 0.814 RESID 31 (Y): H 7.532 7.532 7.772 -0.240 RESID 32 (D): N 121.053 121.053 120.391 0.662 RESID 32 (D): HA 4.929 4.929 4.912 0.017 RESID 32 (D): C 174.554 174.554 174.187 0.367 RESID 32 (D): CA 52.945 52.945 52.502 0.443 RESID 32 (D): CB 42.657 42.657 44.087 -1.429 RESID 32 (D): H 8.475 8.475 8.930 -0.455 RESID 33 (E): N 125.205 125.205 122.544 2.661 RESID 33 (E): HA 5.169 5.169 5.054 0.115 RESID 33 (E): C 175.104 175.104 174.888 0.216 RESID 33 (E): CA 54.565 54.565 54.599 -0.034 RESID 33 (E): CB 32.354 32.354 32.815 -0.461 RESID 33 (E): H 8.856 8.856 8.529 0.327 RESID 34 (V): N 128.952 128.952 122.149 6.803 RESID 34 (V): HA 4.039 4.039 4.421 -0.382 RESID 34 (V): C 173.527 173.527 173.758 -0.231 RESID 34 (V): CA 61.477 61.477 60.086 1.391 RESID 34 (V): CB 34.258 34.258 36.045 -1.787 RESID 34 (V): H 8.765 8.765 8.479 0.286 RESID 35 (D): N 127.285 127.285 125.837 1.448 RESID 35 (D): HA 4.971 4.971 5.277 -0.306 RESID 35 (D): C 179.431 179.431 177.636 1.795 RESID 35 (D): CA 52.699 52.699 52.790 -0.091 RESID 35 (D): CB 41.969 41.969 42.535 -0.566 RESID 35 (D): H 8.406 8.406 8.266 0.140 RESID 36 (I): N 120.558 120.558 114.127 6.431 RESID 36 (I): HA 4.344 4.344 4.555 -0.211 RESID 36 (I): C 177.085 177.085 176.267 0.818 RESID 36 (I): CA 63.818 63.818 62.334 1.484 RESID 36 (I): CB 37.927 37.927 37.684 0.243 RESID 36 (I): H 9.093 9.093 8.060 1.033 RESID 37 (E): N 121.671 121.671 119.651 2.020 RESID 37 (E): HA 4.150 4.150 4.194 -0.044 RESID 37 (E): C 177.162 177.162 177.419 -0.257 RESID 37 (E): CA 58.350 58.350 58.246 0.104 RESID 37 (E): CB 29.170 29.170 30.114 -0.944 RESID 37 (E): H 8.803 8.803 7.945 0.858 RESID 38 (H): N 114.690 114.690 118.097 -3.407 RESID 38 (H): HA 4.873 4.873 4.486 0.387 RESID 38 (H): C 174.121 174.121 175.467 -1.346 RESID 38 (H): CA 55.160 55.160 58.328 -3.168 RESID 38 (H): CB 30.938 30.938 30.883 0.055 RESID 38 (H): H 7.718 7.718 8.869 -1.151 RESID 39 (N): N 118.085 118.085 117.417 0.668 RESID 39 (N): HA 4.904 4.904 4.817 0.087 RESID 39 (N): C 173.612 173.612 175.475 -1.863 RESID 39 (N): CA 52.688 52.688 51.578 1.110 RESID 39 (N): CB 39.540 39.540 38.609 0.931 RESID 39 (N): H 7.100 7.100 7.825 -0.725 RESID 40 (R): N 126.810 126.810 128.109 -1.299 RESID 40 (R): HA 4.150 4.150 4.080 0.070 RESID 40 (R): C 178.335 178.335 177.512 0.823 RESID 40 (R): CA 59.428 59.428 59.484 -0.056 RESID 40 (R): CB 29.936 29.936 30.345 -0.409 RESID 40 (R): H 8.781 8.781 8.609 0.172 RESID 41 (A): N 122.220 122.220 121.407 0.813 RESID 41 (A): HA 4.215 4.215 4.119 0.096 RESID 41 (A): C 181.210 181.210 179.330 1.880 RESID 41 (A): CA 55.061 55.061 54.763 0.298 RESID 41 (A): CB 17.757 17.757 17.980 -0.223 RESID 41 (A): H 8.463 8.463 7.990 0.473 RESID 42 (A): N 122.574 122.574 120.890 1.684 RESID 42 (A): HA 4.237 4.237 3.812 0.425 RESID 42 (A): C 178.954 178.954 179.209 -0.255 RESID 42 (A): CA 54.451 54.451 54.738 -0.287 RESID 42 (A): CB 19.739 19.739 18.247 1.492 RESID 42 (A): H 7.991 7.991 8.367 -0.376 RESID 43 (A): N 121.066 121.066 120.994 0.072 RESID 43 (A): HA 3.808 3.808 4.010 -0.202 RESID 43 (A): C 180.048 180.048 180.070 -0.022 RESID 43 (A): CA 56.153 56.153 55.056 1.097 RESID 43 (A): CB 17.981 17.981 18.204 -0.223 RESID 43 (A): H 8.138 8.138 7.974 0.164 RESID 44 (E): N 117.302 117.302 120.029 -2.727 RESID 44 (E): HA 3.957 3.957 4.095 -0.138 RESID 44 (E): C 179.671 179.671 178.615 1.056 RESID 44 (E): CA 58.957 58.957 58.623 0.334 RESID 44 (E): CB 29.128 29.128 29.564 -0.436 RESID 44 (E): H 8.232 8.232 7.996 0.236 RESID 45 (F): N 122.365 122.365 119.947 2.418 RESID 45 (F): HA 4.232 4.232 4.149 0.083 RESID 45 (F): C 178.049 178.049 178.051 -0.002 RESID 45 (F): CA 61.160 61.160 61.210 -0.050 RESID 45 (F): CB 38.182 38.182 39.180 -0.998 RESID 45 (F): H 8.084 8.084 8.132 -0.048 RESID 46 (V): N 120.108 120.108 119.013 1.095 RESID 46 (V): HA 2.938 2.938 3.640 -0.702 RESID 46 (V): C 178.854 178.854 178.101 0.753 RESID 46 (V): CA 67.122 67.122 64.864 2.258 RESID 46 (V): CB 31.127 31.127 31.684 -0.557 RESID 46 (V): H 8.324 8.324 8.604 -0.280 RESID 47 (G): N 106.139 106.139 106.178 -0.039 RESID 47 (G): C 176.669 176.669 175.401 1.268 RESID 47 (G): CA 46.679 46.679 46.800 -0.120 RESID 47 (G): H 8.135 8.135 7.715 0.420 RESID 48 (S): N 118.815 118.815 114.478 4.337 RESID 48 (S): HA 4.197 4.197 4.406 -0.209 RESID 48 (S): C 176.535 176.535 174.975 1.560 RESID 48 (S): CA 61.406 61.406 59.925 1.481 RESID 48 (S): CB 62.702 62.702 63.413 -0.711 RESID 48 (S): H 8.007 8.007 7.670 0.337 RESID 49 (V): N 115.282 115.282 114.646 0.636 RESID 49 (V): HA 4.318 4.318 4.242 0.076 RESID 49 (V): C 175.840 175.840 174.645 1.195 RESID 49 (V): CA 62.180 62.180 60.870 1.310 RESID 49 (V): CB 31.266 31.266 32.274 -1.008 RESID 49 (V): H 7.032 7.032 7.103 -0.071 RESID 50 (N): N 119.756 119.756 120.186 -0.430 RESID 50 (N): HA 5.109 5.109 4.862 0.247 RESID 50 (N): C 176.413 176.413 176.230 0.183 RESID 50 (N): CA 53.474 53.474 52.884 0.590 RESID 50 (N): CB 40.662 40.662 40.932 -0.271 RESID 50 (N): H 7.365 7.365 7.262 0.103 RESID 51 (G): N 110.461 110.461 108.080 2.381 RESID 51 (G): C 174.958 174.958 174.788 0.170 RESID 51 (G): CA 47.509 47.509 45.388 2.121 RESID 51 (G): H 8.534 8.534 8.833 -0.299 RESID 52 (G): N 106.648 106.648 115.969 -9.321 RESID 52 (G): C 174.101 174.101 173.825 0.276 RESID 52 (G): CA 44.416 44.416 45.065 -0.649 RESID 52 (G): H 8.819 8.819 8.224 0.595 RESID 53 (N): N 119.237 119.237 119.705 -0.468 RESID 53 (N): HA 4.730 4.730 4.954 -0.224 RESID 53 (N): C 174.758 174.758 173.679 1.079 RESID 53 (N): CA 52.637 52.637 51.644 0.994 RESID 53 (N): CB 40.147 40.147 40.783 -0.636 RESID 53 (N): H 7.337 7.337 8.163 -0.826 RESID 54 (R): N 124.880 124.880 119.908 4.972 RESID 54 (R): HA 4.113 4.113 4.586 -0.473 RESID 54 (R): C 174.761 174.761 175.443 -0.682 RESID 54 (R): CA 55.176 55.176 56.628 -1.452 RESID 54 (R): CB 27.519 27.519 28.728 -1.209 RESID 54 (R): H 8.773 8.773 8.544 0.229 RESID 55 (T): N 117.868 117.868 116.794 1.074 RESID 55 (T): HA 4.000 4.000 4.435 -0.435 RESID 55 (T): C 172.262 172.262 172.603 -0.341 RESID 55 (T): CA 63.305 63.305 62.479 0.826 RESID 55 (T): CB 69.241 69.241 70.100 -0.859 RESID 55 (T): H 6.979 6.979 9.704 -2.725 RESID 56 (V): N 117.571 117.571 120.442 -2.871 RESID 56 (V): HA 4.650 4.650 5.102 -0.452 RESID 56 (V): C 172.088 172.088 173.828 -1.740 RESID 56 (V): CA 57.163 57.163 57.806 -0.643 RESID 56 (V): CB 33.933 33.933 32.605 1.328 RESID 56 (V): H 8.042 8.042 8.469 -0.427 RESID 57 (P): HA 5.318 5.318 5.163 0.155 RESID 57 (P): C 177.528 177.528 176.515 1.013 RESID 57 (P): CA 61.782 61.782 62.662 -0.880 RESID 57 (P): CB 34.335 34.335 32.291 2.044 RESID 58 (T): N 121.164 121.164 117.359 3.805 RESID 58 (T): HA 5.042 5.042 4.742 0.300 RESID 58 (T): C 172.430 172.430 173.381 -0.951 RESID 58 (T): CA 63.593 63.593 61.590 2.003 RESID 58 (T): CB 71.690 71.690 72.458 -0.768 RESID 58 (T): H 8.288 8.288 8.688 -0.400 RESID 59 (V): N 127.110 127.110 119.325 7.785 RESID 59 (V): HA 4.928 4.928 5.061 -0.133 RESID 59 (V): C 173.138 173.138 173.966 -0.828 RESID 59 (V): CA 60.487 60.487 59.255 1.232 RESID 59 (V): CB 33.914 33.914 32.987 0.927 RESID 59 (V): H 9.379 9.379 8.335 1.044 RESID 60 (K): N 126.644 126.644 126.425 0.219 RESID 60 (K): HA 5.361 5.361 5.125 0.236 RESID 60 (K): C 175.442 175.442 175.747 -0.305 RESID 60 (K): CA 54.646 54.646 54.683 -0.037 RESID 60 (K): CB 37.493 37.493 35.047 2.446 RESID 60 (K): H 9.285 9.285 8.656 0.629 RESID 61 (F): N 126.808 126.808 124.129 2.679 RESID 61 (F): HA 4.732 4.732 4.848 -0.116 RESID 61 (F): C 178.125 178.125 177.384 0.741 RESID 61 (F): CA 58.056 58.056 57.886 0.170 RESID 61 (F): CB 41.219 41.219 40.278 0.941 RESID 61 (F): H 9.044 9.044 9.417 -0.373 RESID 62 (A): N 123.447 123.447 122.934 0.513 RESID 62 (A): HA 4.147 4.147 4.099 0.048 RESID 62 (A): C 177.730 177.730 177.435 0.295 RESID 62 (A): CA 54.923 54.923 54.438 0.485 RESID 62 (A): CB 19.249 19.249 18.333 0.916 RESID 62 (A): H 9.788 9.788 8.527 1.261 RESID 63 (D): N 113.469 113.469 113.858 -0.389 RESID 63 (D): HA 4.580 4.580 4.613 -0.033 RESID 63 (D): C 177.033 177.033 177.488 -0.455 RESID 63 (D): CA 53.116 53.116 53.980 -0.864 RESID 63 (D): CB 40.037 40.037 41.025 -0.988 RESID 63 (D): H 7.663 7.663 8.039 -0.376 RESID 64 (G): N 109.384 109.384 109.740 -0.356 RESID 64 (G): C 173.663 173.663 174.340 -0.677 RESID 64 (G): CA 45.324 45.324 45.213 0.111 RESID 64 (G): H 8.362 8.362 8.248 0.114 RESID 65 (S): N 117.882 117.882 116.532 1.350 RESID 65 (S): HA 4.562 4.562 4.948 -0.386 RESID 65 (S): C 173.569 173.569 173.391 0.178 RESID 65 (S): CA 58.949 58.949 58.062 0.887 RESID 65 (S): CB 64.638 64.638 64.562 0.076 RESID 65 (S): H 8.283 8.283 8.170 0.113 RESID 66 (T): N 106.791 106.791 113.838 -7.047 RESID 66 (T): HA 6.288 6.288 5.743 0.545 RESID 66 (T): C 175.785 175.785 174.159 1.626 RESID 66 (T): CA 59.427 59.427 60.528 -1.101 RESID 66 (T): CB 72.988 72.988 71.905 1.083 RESID 66 (T): H 8.226 8.226 8.214 0.012 RESID 67 (L): N 117.788 117.788 123.930 -6.142 RESID 67 (L): HA 4.849 4.849 4.755 0.094 RESID 67 (L): C 175.963 175.963 176.395 -0.432 RESID 67 (L): CA 54.683 54.683 53.800 0.883 RESID 67 (L): CB 47.334 47.334 44.964 2.370 RESID 67 (L): H 8.773 8.773 8.607 0.166 RESID 68 (T): N 120.907 120.907 118.843 2.064 RESID 68 (T): HA 4.564 4.564 4.117 0.447 RESID 68 (T): C 173.237 173.237 175.002 -1.765 RESID 68 (T): CA 62.985 62.985 63.392 -0.407 RESID 68 (T): CB 69.060 69.060 69.361 -0.301 RESID 68 (T): H 9.171 9.171 8.553 0.618 RESID 69 (N): N 123.642 123.642 123.932 -0.290 RESID 69 (N): HA 4.260 4.260 4.394 -0.134 RESID 69 (N): C 173.221 173.221 173.677 -0.456 RESID 69 (N): CA 53.660 53.660 53.377 0.283 RESID 69 (N): CB 38.251 38.251 38.448 -0.197 RESID 69 (N): H 9.288 9.288 8.256 1.032 RESID 70 (P): HA 4.814 4.814 4.661 0.153 RESID 70 (P): C 176.468 176.468 175.736 0.732 RESID 70 (P): CA 62.766 62.766 62.120 0.646 RESID 70 (P): CB 32.409 32.409 33.410 -1.001 RESID 71 (S): N 114.367 114.367 114.900 -0.533 RESID 71 (S): HA 4.623 4.623 4.328 0.295 RESID 71 (S): C 176.365 176.365 176.223 0.142 RESID 71 (S): CA 56.490 56.490 56.532 -0.042 RESID 71 (S): CB 65.746 65.746 64.067 1.679 RESID 71 (S): H 8.746 8.746 8.203 0.543 RESID 72 (A): N 123.713 123.713 123.966 -0.253 RESID 72 (A): HA 3.761 3.761 4.093 -0.332 RESID 72 (A): C 179.541 179.541 179.302 0.239 RESID 72 (A): CA 55.904 55.904 55.079 0.825 RESID 72 (A): CB 17.982 17.982 18.682 -0.700 RESID 72 (A): H 9.318 9.318 8.725 0.593 RESID 73 (D): N 116.546 116.546 117.089 -0.543 RESID 73 (D): HA 4.334 4.334 4.334 0.000 RESID 73 (D): C 179.269 179.269 178.021 1.248 RESID 73 (D): CA 57.578 57.578 57.534 0.044 RESID 73 (D): CB 40.305 40.305 40.865 -0.560 RESID 73 (D): H 8.247 8.247 8.444 -0.197 RESID 74 (E): N 122.270 122.270 119.055 3.215 RESID 74 (E): HA 4.015 4.015 4.115 -0.100 RESID 74 (E): C 180.037 180.037 179.299 0.738 RESID 74 (E): CA 59.188 59.188 59.164 0.024 RESID 74 (E): CB 30.031 30.031 29.361 0.670 RESID 74 (E): H 7.879 7.879 7.593 0.286 RESID 75 (V): N 120.570 120.570 116.567 4.003 RESID 75 (V): HA 3.677 3.677 3.942 -0.265 RESID 75 (V): C 177.019 177.019 177.901 -0.882 RESID 75 (V): CA 67.228 67.228 66.479 0.749 RESID 75 (V): CB 31.233 31.233 31.362 -0.129 RESID 75 (V): H 7.954 7.954 8.107 -0.153 RESID 76 (K): N 118.912 118.912 120.450 -1.538 RESID 76 (K): HA 3.836 3.836 4.020 -0.184 RESID 76 (K): C 178.149 178.149 178.952 -0.803 RESID 76 (K): CA 60.418 60.418 59.596 0.822 RESID 76 (K): CB 32.404 32.404 32.065 0.339 RESID 76 (K): H 8.363 8.363 7.889 0.474 RESID 77 (A): N 119.071 119.071 121.511 -2.440 RESID 77 (A): HA 4.072 4.072 4.113 -0.041 RESID 77 (A): C 180.429 180.429 178.902 1.527 RESID 77 (A): CA 54.838 54.838 54.927 -0.089 RESID 77 (A): CB 18.161 18.161 18.242 -0.081 RESID 77 (A): H 7.942 7.942 7.846 0.096 RESID 78 (K): N 120.160 120.160 117.773 2.387 RESID 78 (K): HA 3.981 3.981 4.132 -0.151 RESID 78 (K): C 177.947 177.947 178.622 -0.675 RESID 78 (K): CA 58.049 58.049 58.060 -0.011 RESID 78 (K): CB 31.330 31.330 32.826 -1.496 RESID 78 (K): H 7.489 7.489 7.291 0.198 RESID 79 (L): N 118.876 118.876 122.044 -3.168 RESID 79 (L): HA 4.040 4.040 4.045 -0.005 RESID 79 (L): C 180.288 180.288 177.928 2.360 RESID 79 (L): CA 58.127 58.127 57.773 0.354 RESID 79 (L): CB 41.742 41.742 41.957 -0.215 RESID 79 (L): H 8.132 8.132 8.339 -0.207 RESID 80 (V): N 118.811 118.811 118.096 0.715 RESID 80 (V): HA 3.729 3.729 3.528 0.201 RESID 80 (V): C 178.410 178.410 176.800 1.610 RESID 80 (V): CA 65.941 65.941 66.419 -0.478 RESID 80 (V): CB 31.971 31.971 31.469 0.502 RESID 80 (V): H 7.879 7.879 8.076 -0.197 RESID 81 (K): N 121.302 121.302 118.110 3.192 RESID 81 (K): HA 4.080 4.080 4.288 -0.208 RESID 81 (K): C 179.478 179.478 179.188 0.290 RESID 81 (K): CA 58.974 58.974 58.764 0.210 RESID 81 (K): CB 32.512 32.512 32.339 0.173 RESID 81 (K): H 7.572 7.572 7.486 0.086 RESID 82 (I): N 117.470 117.470 119.916 -2.446 RESID 82 (I): HA 3.941 3.941 3.821 0.120 RESID 82 (I): C 177.493 177.493 177.625 -0.132 RESID 82 (I): CA 63.654 63.654 63.702 -0.048 RESID 82 (I): CB 38.346 38.346 37.878 0.468 RESID 82 (I): H 8.151 8.151 7.190 0.961 RESID 83 (A): N 123.344 123.344 120.256 3.088 RESID 83 (A): HA 4.272 4.272 4.203 0.069 RESID 83 (A): C 179.129 179.129 178.403 0.726 RESID 83 (A): CA 53.934 53.934 53.226 0.708 RESID 83 (A): CB 18.724 18.724 19.321 -0.597 RESID 83 (A): H 7.857 7.857 8.026 -0.169 RESID 84 (G): N 105.945 105.945 106.086 -0.141 RESID 84 (G): C 174.789 174.789 175.144 -0.355 RESID 84 (G): CA 45.851 45.851 45.272 0.579 RESID 84 (G): H 8.013 8.013 7.611 0.402 RESID 85 (L): N 120.804 120.804 118.674 2.130 RESID 85 (L): HA 4.267 4.267 4.449 -0.182 RESID 85 (L): C 177.621 177.621 177.613 0.008 RESID 85 (L): CA 55.529 55.529 54.817 0.712 RESID 85 (L): CB 42.407 42.407 41.208 1.199 RESID 85 (L): H 7.715 7.715 7.961 -0.246 RESID 86 (E): N 120.463 120.463 118.574 1.889 RESID 86 (E): HA 4.150 4.150 4.308 -0.158 RESID 86 (E): C 176.358 176.358 176.403 -0.045 RESID 86 (E): CA 56.941 56.941 56.341 0.600 RESID 86 (E): CB 30.177 30.177 29.509 0.668 RESID 86 (E): H 8.207 8.207 8.436 -0.229 RESID 87 (H): N 119.416 119.416 120.025 -0.609 RESID 87 (H): HA 4.611 4.611 4.797 -0.186 RESID 87 (H): C 174.995 174.995 174.127 0.868 RESID 87 (H): CA 56.093 56.093 55.705 0.388 RESID 87 (H): CB 30.318 30.318 31.494 -1.175 RESID 87 (H): H 8.203 8.203 7.750 0.453 N HA C CA CB H RESID 3 (T): -1.565 -0.310 0.646 0.267 0.647 -0.047 RESID 4 (A): 4.428 -0.455 0.947 0.825 -1.072 0.821 RESID 5 (A): -0.335 -0.101 0.640 -0.170 -0.611 -0.121 RESID 6 (L): 3.739 -0.613 0.822 1.079 0.581 -0.029 RESID 7 (T): 2.216 -0.321 -1.171 0.253 0.046 -0.489 RESID 8 (I): -1.432 0.259 -1.932 -1.500 0.762 0.017 RESID 9 (Y): 1.252 -0.047 1.238 0.962 -0.669 0.157 RESID 10 (T): -4.062 0.576 2.772 -0.583 2.459 0.676 RESID 11 (T): -7.607 -0.160 0.802 1.660 1.166 -1.012 RESID 12 (S): -1.415 -0.375 0.445 0.687 -0.282 0.366 RESID 13 (W): -0.238 -0.074 0.523 0.238 0.863 -0.062 RESID 14 (C): 3.717 -0.186 1.632 1.151 1.886 -0.903 RESID 15 (G): 3.622 ----- 1.803 0.460 ----- 0.058 RESID 16 (Y): 7.442 -0.350 3.497 4.995 0.425 2.093 RESID 17 (C): 7.311 -0.260 -0.193 1.477 0.714 1.891 RESID 18 (L): 2.322 -0.254 0.869 1.323 1.899 -0.197 RESID 19 (R): -0.823 -0.081 0.538 1.525 0.877 0.540 RESID 20 (L): 0.358 0.197 0.097 0.322 -0.710 -0.277 RESID 21 (K): -0.718 -0.424 -0.087 2.154 0.454 -0.121 RESID 22 (T): -1.061 -0.018 0.542 -0.390 0.513 -0.134 RESID 23 (A): 1.560 0.238 1.250 0.039 0.920 0.500 RESID 24 (L): 3.165 0.101 0.350 1.121 -1.534 0.664 RESID 25 (T): 2.469 0.049 1.428 0.403 -0.163 0.409 RESID 26 (A): 2.923 -0.009 0.259 0.878 -0.496 0.046 RESID 27 (N): -0.710 -0.190 -1.404 0.939 1.086 -0.029 RESID 28 (R): -0.136 0.043 0.348 -0.017 -0.733 0.564 RESID 29 (I): 1.041 -0.204 -0.244 0.528 -1.038 -0.276 RESID 30 (A): -0.271 -0.248 0.570 -0.216 -0.261 -0.136 RESID 31 (Y): -3.385 -0.029 0.087 0.172 0.814 -0.240 RESID 32 (D): 0.662 0.017 0.367 0.443 -1.429 -0.455 RESID 33 (E): 2.661 0.115 0.216 -0.034 -0.461 0.327 RESID 34 (V): 6.803 -0.382 -0.231 1.391 -1.787 0.286 RESID 35 (D): 1.448 -0.306 1.795 -0.091 -0.566 0.140 RESID 36 (I): 6.431 -0.211 0.818 1.484 0.243 1.033 RESID 37 (E): 2.020 -0.044 -0.257 0.104 -0.944 0.858 RESID 38 (H): -3.407 0.387 -1.346 -3.168 0.055 -1.151 RESID 39 (N): 0.668 0.087 -1.863 1.110 0.931 -0.725 RESID 40 (R): -1.299 0.070 0.823 -0.056 -0.409 0.172 RESID 41 (A): 0.813 0.096 1.880 0.298 -0.223 0.473 RESID 42 (A): 1.684 0.425 -0.255 -0.287 1.492 -0.376 RESID 43 (A): 0.072 -0.202 -0.022 1.097 -0.223 0.164 RESID 44 (E): -2.727 -0.138 1.056 0.334 -0.436 0.236 RESID 45 (F): 2.418 0.083 -0.002 -0.050 -0.998 -0.048 RESID 46 (V): 1.095 -0.702 0.753 2.258 -0.557 -0.280 RESID 47 (G): -0.039 ----- 1.268 -0.120 ----- 0.420 RESID 48 (S): 4.337 -0.209 1.560 1.481 -0.711 0.337 RESID 49 (V): 0.636 0.076 1.195 1.310 -1.008 -0.071 RESID 50 (N): -0.430 0.247 0.183 0.590 -0.271 0.103 RESID 51 (G): 2.381 ----- 0.170 2.121 ----- -0.299 RESID 52 (G): -9.321 ----- 0.276 -0.649 ----- 0.595 RESID 53 (N): -0.468 -0.224 1.079 0.994 -0.636 -0.826 RESID 54 (R): 4.972 -0.473 -0.682 -1.452 -1.209 0.229 RESID 55 (T): 1.074 -0.435 -0.341 0.826 -0.859 -2.725 RESID 56 (V): -2.871 -0.452 -1.740 -0.643 1.328 -0.427 RESID 57 (P): ----- 0.155 1.013 -0.880 2.044 ----- RESID 58 (T): 3.805 0.300 -0.951 2.003 -0.768 -0.400 RESID 59 (V): 7.785 -0.133 -0.828 1.232 0.927 1.044 RESID 60 (K): 0.219 0.236 -0.305 -0.037 2.446 0.629 RESID 61 (F): 2.679 -0.116 0.741 0.170 0.941 -0.373 RESID 62 (A): 0.513 0.048 0.295 0.485 0.916 1.261 RESID 63 (D): -0.389 -0.033 -0.455 -0.864 -0.988 -0.376 RESID 64 (G): -0.356 ----- -0.677 0.111 ----- 0.114 RESID 65 (S): 1.350 -0.386 0.178 0.887 0.076 0.113 RESID 66 (T): -7.047 0.545 1.626 -1.101 1.083 0.012 RESID 67 (L): -6.142 0.094 -0.432 0.883 2.370 0.166 RESID 68 (T): 2.064 0.447 -1.765 -0.407 -0.301 0.618 RESID 69 (N): -0.290 -0.134 -0.456 0.283 -0.197 1.032 RESID 70 (P): ----- 0.153 0.732 0.646 -1.001 ----- RESID 71 (S): -0.533 0.295 0.142 -0.042 1.679 0.543 RESID 72 (A): -0.253 -0.332 0.239 0.825 -0.700 0.593 RESID 73 (D): -0.543 0.000 1.248 0.044 -0.560 -0.197 RESID 74 (E): 3.215 -0.100 0.738 0.024 0.670 0.286 RESID 75 (V): 4.003 -0.265 -0.882 0.749 -0.129 -0.153 RESID 76 (K): -1.538 -0.184 -0.803 0.822 0.339 0.474 RESID 77 (A): -2.440 -0.041 1.527 -0.089 -0.081 0.096 RESID 78 (K): 2.387 -0.151 -0.675 -0.011 -1.496 0.198 RESID 79 (L): -3.168 -0.005 2.360 0.354 -0.215 -0.207 RESID 80 (V): 0.715 0.201 1.610 -0.478 0.502 -0.197 RESID 81 (K): 3.192 -0.208 0.290 0.210 0.173 0.086 RESID 82 (I): -2.446 0.120 -0.132 -0.048 0.468 0.961 RESID 83 (A): 3.088 0.069 0.726 0.708 -0.597 -0.169 RESID 84 (G): -0.141 ----- -0.355 0.579 ----- 0.402 RESID 85 (L): 2.130 -0.182 0.008 0.712 1.199 -0.246 RESID 86 (E): 1.889 -0.158 -0.045 0.600 0.668 -0.229 RESID 87 (H): -0.609 -0.186 0.868 0.388 -1.175 0.453 DATA CS_STAT_INFO N RMS: 3.193 ppm Count: 83 Average Difference: -0.681 +/- 3.139 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 92 Average Difference: 0.042 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 1.063 ppm Count: 86 Average Difference: -0.352 +/- 1.009 ppm DATA CS_STAT_INFO CA RMS: 1.081 ppm Count: 86 Average Difference: -0.446 +/- 0.990 ppm DATA CS_STAT_INFO CB RMS: 1.002 ppm Count: 80 Average Difference: -0.085 +/- 1.005 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 83 Average Difference: -0.112 +/- 0.638 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.201 4.201 4.429 -0.228 RESID 2 (V): C 175.807 175.807 175.787 0.020 RESID 2 (V): CA 62.405 62.405 62.175 0.230 RESID 2 (V): CB 32.771 32.771 32.828 -0.057 RESID 3 (T): N 119.400 119.400 119.755 -0.355 RESID 3 (T): HA 4.264 4.264 4.251 0.013 RESID 3 (T): C 173.768 173.768 174.665 -0.897 RESID 3 (T): CA 61.695 61.695 62.169 -0.474 RESID 3 (T): CB 69.866 69.866 69.241 0.625 RESID 3 (T): H 8.275 8.275 8.583 -0.308 RESID 4 (A): N 126.744 126.744 123.703 3.041 RESID 4 (A): HA 4.186 4.186 4.583 -0.397 RESID 4 (A): C 177.004 177.004 175.836 1.168 RESID 4 (A): CA 52.136 52.136 50.981 1.155 RESID 4 (A): CB 19.538 19.538 19.820 -0.282 RESID 4 (A): H 8.389 8.389 7.650 0.739 RESID 5 (A): N 123.625 123.625 126.498 -2.873 RESID 5 (A): HA 4.265 4.265 4.228 0.037 RESID 5 (A): C 176.349 176.349 176.218 0.131 RESID 5 (A): CA 52.924 52.924 53.530 -0.606 RESID 5 (A): CB 19.433 19.433 19.789 -0.356 RESID 5 (A): H 8.401 8.401 8.650 -0.249 RESID 6 (L): N 116.180 116.180 111.103 5.077 RESID 6 (L): HA 4.619 4.619 5.229 -0.610 RESID 6 (L): C 175.053 175.053 174.668 0.385 RESID 6 (L): CA 54.302 54.302 52.891 1.411 RESID 6 (L): CB 44.422 44.422 45.176 -0.754 RESID 6 (L): H 7.503 7.503 7.422 0.081 RESID 7 (T): N 119.912 119.912 119.942 -0.030 RESID 7 (T): HA 4.919 4.919 5.085 -0.166 RESID 7 (T): C 172.579 172.579 174.021 -1.442 RESID 7 (T): CA 61.651 61.651 61.911 -0.260 RESID 7 (T): CB 70.791 70.791 69.495 1.296 RESID 7 (T): H 8.274 8.274 9.015 -0.741 RESID 8 (I): N 124.516 124.516 127.280 -2.764 RESID 8 (I): HA 4.657 4.657 4.086 0.571 RESID 8 (I): C 172.580 172.580 174.380 -1.800 RESID 8 (I): CA 59.183 59.183 61.147 -1.964 RESID 8 (I): CB 39.991 39.991 38.805 1.186 RESID 8 (I): H 9.057 9.057 9.058 -0.001 RESID 9 (Y): N 128.834 128.834 128.537 0.297 RESID 9 (Y): HA 5.431 5.431 5.259 0.172 RESID 9 (Y): C 176.588 176.588 175.059 1.529 RESID 9 (Y): CA 57.313 57.313 56.232 1.081 RESID 9 (Y): CB 39.309 39.309 39.135 0.174 RESID 9 (Y): H 9.251 9.251 9.126 0.125 RESID 10 (T): N 112.113 112.113 116.905 -4.792 RESID 10 (T): HA 5.199 5.199 4.669 0.530 RESID 10 (T): C 175.024 175.024 172.340 2.684 RESID 10 (T): CA 59.817 59.817 60.035 -0.217 RESID 10 (T): CB 72.322 72.322 70.602 1.720 RESID 10 (T): H 8.775 8.775 8.099 0.676 RESID 11 (T): N 104.134 104.134 115.219 -11.085 RESID 11 (T): HA 4.571 4.571 4.923 -0.352 RESID 11 (T): C 176.138 176.138 176.034 0.104 RESID 11 (T): CA 60.910 60.910 60.204 0.706 RESID 11 (T): CB 72.028 72.028 69.403 2.625 RESID 11 (T): H 7.089 7.089 8.228 -1.139 RESID 12 (S): N 115.485 115.485 118.686 -3.201 RESID 12 (S): HA 4.072 4.072 4.362 -0.290 RESID 12 (S): C 175.207 175.207 175.139 0.068 RESID 12 (S): CA 61.033 61.033 61.214 -0.181 RESID 12 (S): CB 63.240 63.240 63.177 0.063 RESID 12 (S): H 9.215 9.215 9.056 0.159 RESID 13 (W): N 116.393 116.393 117.072 -0.679 RESID 13 (W): HA 4.761 4.761 4.628 0.133 RESID 13 (W): C 175.922 175.922 175.560 0.362 RESID 13 (W): CA 54.108 54.108 55.413 -1.305 RESID 13 (W): CB 29.773 29.773 28.237 1.536 RESID 13 (W): H 6.934 6.934 7.537 -0.603 RESID 14 (C): N 125.897 125.897 120.919 4.978 RESID 14 (C): HA 4.230 4.230 4.451 -0.221 RESID 14 (C): C 178.318 178.318 176.697 1.621 RESID 14 (C): CA 60.580 60.580 59.505 1.075 RESID 14 (C): CB 30.472 30.472 29.852 0.620 RESID 14 (C): H 6.254 6.254 7.211 -0.957 RESID 15 (G): N 119.671 119.671 114.147 5.524 RESID 15 (G): C 176.991 176.991 175.258 1.733 RESID 15 (G): CA 47.401 47.401 46.694 0.707 RESID 15 (G): H 9.023 9.023 8.921 0.102 RESID 16 (Y): N 127.153 127.153 120.632 6.521 RESID 16 (Y): HA 4.251 4.251 4.412 -0.161 RESID 16 (Y): C 180.600 180.600 177.370 3.230 RESID 16 (Y): CA 61.912 61.912 58.944 2.968 RESID 16 (Y): CB 37.749 37.749 37.682 0.067 RESID 16 (Y): H 9.567 9.567 7.381 2.186 RESID 17 (C): N 127.724 127.724 118.683 9.041 RESID 17 (C): HA 3.796 3.796 4.120 -0.324 RESID 17 (C): C 176.170 176.170 176.520 -0.350 RESID 17 (C): CA 64.998 64.998 61.872 3.126 RESID 17 (C): CB 28.616 28.616 27.163 1.453 RESID 17 (C): H 9.819 9.819 8.306 1.513 RESID 18 (L): N 120.018 120.018 117.395 2.623 RESID 18 (L): HA 3.956 3.956 4.420 -0.464 RESID 18 (L): C 179.462 179.462 178.712 0.750 RESID 18 (L): CA 58.651 58.651 56.839 1.812 RESID 18 (L): CB 41.547 41.547 40.532 1.015 RESID 18 (L): H 7.780 7.780 8.010 -0.230 RESID 19 (R): N 119.445 119.445 120.067 -0.622 RESID 19 (R): HA 3.996 3.996 4.124 -0.128 RESID 19 (R): C 179.106 179.106 178.743 0.363 RESID 19 (R): CA 60.002 60.002 57.825 2.177 RESID 19 (R): CB 30.420 30.420 29.274 1.146 RESID 19 (R): H 8.115 8.115 7.740 0.375 RESID 20 (L): N 120.995 120.995 121.477 -0.482 RESID 20 (L): HA 4.304 4.304 4.093 0.211 RESID 20 (L): C 178.174 178.174 178.113 0.061 RESID 20 (L): CA 57.978 57.978 57.434 0.544 RESID 20 (L): CB 40.945 40.945 41.534 -0.589 RESID 20 (L): H 7.999 7.999 8.478 -0.479 RESID 21 (K): N 118.260 118.260 118.746 -0.486 RESID 21 (K): HA 3.338 3.338 3.887 -0.549 RESID 21 (K): C 179.192 179.192 179.212 -0.020 RESID 21 (K): CA 61.415 61.415 59.110 2.305 RESID 21 (K): CB 31.791 31.791 31.250 0.541 RESID 21 (K): H 8.106 8.106 7.602 0.504 RESID 22 (T): N 115.320 115.320 116.056 -0.736 RESID 22 (T): HA 3.906 3.906 4.019 -0.113 RESID 22 (T): C 176.569 176.569 176.406 0.163 RESID 22 (T): CA 66.851 66.851 66.662 0.189 RESID 22 (T): CB 68.873 68.873 68.393 0.480 RESID 22 (T): H 8.157 8.157 8.067 0.090 RESID 23 (A): N 125.271 125.271 124.302 0.969 RESID 23 (A): HA 4.304 4.304 4.121 0.183 RESID 23 (A): C 181.072 181.072 179.496 1.576 RESID 23 (A): CA 55.083 55.083 54.976 0.107 RESID 23 (A): CB 19.095 19.095 18.227 0.868 RESID 23 (A): H 7.956 7.956 7.687 0.269 RESID 24 (L): N 120.236 120.236 117.340 2.896 RESID 24 (L): HA 4.028 4.028 3.988 0.040 RESID 24 (L): C 179.677 179.677 179.526 0.151 RESID 24 (L): CA 58.881 58.881 57.651 1.230 RESID 24 (L): CB 40.004 40.004 41.707 -1.703 RESID 24 (L): H 8.943 8.943 8.222 0.721 RESID 25 (T): N 118.461 118.461 115.907 2.554 RESID 25 (T): HA 4.211 4.211 4.179 0.032 RESID 25 (T): C 178.558 178.558 176.866 1.692 RESID 25 (T): CA 67.151 67.151 66.666 0.485 RESID 25 (T): CB 68.653 68.653 68.599 0.054 RESID 25 (T): H 8.573 8.573 8.568 0.005 RESID 26 (A): N 126.132 126.132 122.853 3.279 RESID 26 (A): HA 4.189 4.189 4.333 -0.144 RESID 26 (A): C 178.576 178.576 177.997 0.579 RESID 26 (A): CA 55.161 55.161 53.914 1.247 RESID 26 (A): CB 17.902 17.902 18.151 -0.249 RESID 26 (A): H 8.356 8.356 7.900 0.456 RESID 27 (N): N 114.678 114.678 115.349 -0.671 RESID 27 (N): HA 4.685 4.685 4.979 -0.294 RESID 27 (N): C 172.743 172.743 174.327 -1.584 RESID 27 (N): CA 53.767 53.767 52.699 1.068 RESID 27 (N): CB 40.638 40.638 39.477 1.161 RESID 27 (N): H 7.473 7.473 7.602 -0.129 RESID 28 (R): N 115.726 115.726 115.150 0.576 RESID 28 (R): HA 3.950 3.950 3.935 0.015 RESID 28 (R): C 175.079 175.079 174.671 0.408 RESID 28 (R): CA 57.092 57.092 57.129 -0.037 RESID 28 (R): CB 26.396 26.396 27.099 -0.703 RESID 28 (R): H 8.164 8.164 7.718 0.446 RESID 29 (I): N 121.060 121.060 119.969 1.091 RESID 29 (I): HA 4.104 4.104 4.178 -0.074 RESID 29 (I): C 175.053 175.053 175.121 -0.068 RESID 29 (I): CA 60.615 60.615 61.088 -0.473 RESID 29 (I): CB 38.596 38.596 38.585 0.011 RESID 29 (I): H 8.026 8.026 7.956 0.070 RESID 30 (A): N 131.170 131.170 131.306 -0.136 RESID 30 (A): HA 4.180 4.180 4.521 -0.342 RESID 30 (A): C 176.389 176.389 175.746 0.643 RESID 30 (A): CA 51.873 51.873 51.676 0.197 RESID 30 (A): CB 19.603 19.603 19.931 -0.328 RESID 30 (A): H 8.330 8.330 8.576 -0.246 RESID 31 (Y): N 114.343 114.343 118.809 -4.466 RESID 31 (Y): HA 5.083 5.083 4.805 0.278 RESID 31 (Y): C 173.462 173.462 173.340 0.122 RESID 31 (Y): CA 55.514 55.514 55.626 -0.112 RESID 31 (Y): CB 41.073 41.073 39.878 1.195 RESID 31 (Y): H 7.532 7.532 7.707 -0.175 RESID 32 (D): N 121.053 121.053 119.763 1.290 RESID 32 (D): HA 4.929 4.929 4.963 -0.034 RESID 32 (D): C 174.554 174.554 174.171 0.383 RESID 32 (D): CA 52.945 52.945 52.979 -0.034 RESID 32 (D): CB 42.657 42.657 44.143 -1.486 RESID 32 (D): H 8.475 8.475 8.957 -0.482 RESID 33 (E): N 125.205 125.205 123.832 1.373 RESID 33 (E): HA 5.169 5.169 5.099 0.070 RESID 33 (E): C 175.104 175.104 174.881 0.223 RESID 33 (E): CA 54.565 54.565 54.796 -0.231 RESID 33 (E): CB 32.354 32.354 32.886 -0.532 RESID 33 (E): H 8.856 8.856 8.634 0.222 RESID 34 (V): N 128.952 128.952 122.358 6.594 RESID 34 (V): HA 4.039 4.039 4.412 -0.373 RESID 34 (V): C 173.527 173.527 173.714 -0.187 RESID 34 (V): CA 61.477 61.477 60.012 1.465 RESID 34 (V): CB 34.258 34.258 35.978 -1.720 RESID 34 (V): H 8.765 8.765 8.643 0.122 RESID 35 (D): N 127.285 127.285 125.305 1.980 RESID 35 (D): HA 4.971 4.971 5.432 -0.461 RESID 35 (D): C 179.431 179.431 176.825 2.606 RESID 35 (D): CA 52.699 52.699 53.110 -0.411 RESID 35 (D): CB 41.969 41.969 42.481 -0.512 RESID 35 (D): H 8.406 8.406 8.354 0.052 RESID 36 (I): N 120.558 120.558 118.744 1.814 RESID 36 (I): HA 4.344 4.344 4.280 0.064 RESID 36 (I): C 177.085 177.085 177.791 -0.706 RESID 36 (I): CA 63.818 63.818 63.187 0.631 RESID 36 (I): CB 37.927 37.927 38.722 -0.795 RESID 36 (I): H 9.093 9.093 8.228 0.865 RESID 37 (E): N 121.671 121.671 119.922 1.749 RESID 37 (E): HA 4.150 4.150 4.196 -0.046 RESID 37 (E): C 177.162 177.162 177.454 -0.292 RESID 37 (E): CA 58.350 58.350 58.148 0.202 RESID 37 (E): CB 29.170 29.170 30.082 -0.912 RESID 37 (E): H 8.803 8.803 8.580 0.223 RESID 38 (H): N 114.690 114.690 115.873 -1.183 RESID 38 (H): HA 4.873 4.873 4.672 0.201 RESID 38 (H): C 174.121 174.121 174.865 -0.744 RESID 38 (H): CA 55.160 55.160 56.938 -1.778 RESID 38 (H): CB 30.938 30.938 30.104 0.834 RESID 38 (H): H 7.718 7.718 7.827 -0.109 RESID 39 (N): N 118.085 118.085 118.740 -0.655 RESID 39 (N): HA 4.904 4.904 4.995 -0.091 RESID 39 (N): C 173.612 173.612 174.612 -1.000 RESID 39 (N): CA 52.688 52.688 52.868 -0.180 RESID 39 (N): CB 39.540 39.540 40.256 -0.716 RESID 39 (N): H 7.100 7.100 7.908 -0.808 RESID 40 (R): N 126.810 126.810 126.835 -0.025 RESID 40 (R): HA 4.150 4.150 3.834 0.316 RESID 40 (R): C 178.335 178.335 177.644 0.691 RESID 40 (R): CA 59.428 59.428 61.023 -1.595 RESID 40 (R): CB 29.936 29.936 30.284 -0.347 RESID 40 (R): H 8.781 8.781 8.967 -0.186 RESID 41 (A): N 122.220 122.220 119.960 2.260 RESID 41 (A): HA 4.215 4.215 4.151 0.064 RESID 41 (A): C 181.210 181.210 179.452 1.758 RESID 41 (A): CA 55.061 55.061 54.614 0.447 RESID 41 (A): CB 17.757 17.757 17.748 0.009 RESID 41 (A): H 8.463 8.463 8.386 0.077 RESID 42 (A): N 122.574 122.574 120.964 1.610 RESID 42 (A): HA 4.237 4.237 3.743 0.494 RESID 42 (A): C 178.954 178.954 179.047 -0.093 RESID 42 (A): CA 54.451 54.451 54.410 0.042 RESID 42 (A): CB 19.739 19.739 17.832 1.907 RESID 42 (A): H 7.991 7.991 7.909 0.082 RESID 43 (A): N 121.066 121.066 121.122 -0.056 RESID 43 (A): HA 3.808 3.808 3.961 -0.153 RESID 43 (A): C 180.048 180.048 179.711 0.337 RESID 43 (A): CA 56.153 56.153 55.203 0.950 RESID 43 (A): CB 17.981 17.981 18.512 -0.531 RESID 43 (A): H 8.138 8.138 8.579 -0.441 RESID 44 (E): N 117.302 117.302 118.169 -0.867 RESID 44 (E): HA 3.957 3.957 4.072 -0.115 RESID 44 (E): C 179.671 179.671 178.034 1.637 RESID 44 (E): CA 58.957 58.957 58.842 0.115 RESID 44 (E): CB 29.128 29.128 28.824 0.304 RESID 44 (E): H 8.232 8.232 8.248 -0.016 RESID 45 (F): N 122.365 122.365 121.195 1.170 RESID 45 (F): HA 4.232 4.232 4.346 -0.114 RESID 45 (F): C 178.049 178.049 177.134 0.915 RESID 45 (F): CA 61.160 61.160 61.202 -0.042 RESID 45 (F): CB 38.182 38.182 39.492 -1.310 RESID 45 (F): H 8.084 8.084 7.524 0.560 RESID 46 (V): N 120.108 120.108 118.724 1.384 RESID 46 (V): HA 2.938 2.938 3.520 -0.582 RESID 46 (V): C 178.854 178.854 177.858 0.996 RESID 46 (V): CA 67.122 67.122 65.315 1.807 RESID 46 (V): CB 31.127 31.127 31.845 -0.717 RESID 46 (V): H 8.324 8.324 8.259 0.065 RESID 47 (G): N 106.139 106.139 105.754 0.385 RESID 47 (G): C 176.669 176.669 176.116 0.553 RESID 47 (G): CA 46.679 46.679 46.856 -0.177 RESID 47 (G): H 8.135 8.135 8.205 -0.070 RESID 48 (S): N 118.815 118.815 116.962 1.853 RESID 48 (S): HA 4.197 4.197 4.255 -0.058 RESID 48 (S): C 176.535 176.535 175.670 0.865 RESID 48 (S): CA 61.406 61.406 60.919 0.487 RESID 48 (S): CB 62.702 62.702 63.672 -0.971 RESID 48 (S): H 8.007 8.007 7.569 0.438 RESID 49 (V): N 115.282 115.282 114.729 0.553 RESID 49 (V): HA 4.318 4.318 4.170 0.148 RESID 49 (V): C 175.840 175.840 175.181 0.659 RESID 49 (V): CA 62.180 62.180 61.428 0.752 RESID 49 (V): CB 31.266 31.266 30.899 0.367 RESID 49 (V): H 7.032 7.032 7.154 -0.122 RESID 50 (N): N 119.756 119.756 118.741 1.015 RESID 50 (N): HA 5.109 5.109 4.717 0.392 RESID 50 (N): C 176.413 176.413 175.490 0.923 RESID 50 (N): CA 53.474 53.474 53.059 0.415 RESID 50 (N): CB 40.662 40.662 40.286 0.376 RESID 50 (N): H 7.365 7.365 7.262 0.103 RESID 51 (G): N 110.461 110.461 107.522 2.939 RESID 51 (G): C 174.958 174.958 174.029 0.929 RESID 51 (G): CA 47.509 47.509 44.547 2.962 RESID 51 (G): H 8.534 8.534 8.703 -0.169 RESID 52 (G): N 106.648 106.648 115.250 -8.602 RESID 52 (G): C 174.101 174.101 174.112 -0.011 RESID 52 (G): CA 44.416 44.416 44.860 -0.444 RESID 52 (G): H 8.819 8.819 8.098 0.721 RESID 53 (N): N 119.237 119.237 121.142 -1.905 RESID 53 (N): HA 4.730 4.730 4.900 -0.170 RESID 53 (N): C 174.758 174.758 174.699 0.059 RESID 53 (N): CA 52.637 52.637 52.345 0.292 RESID 53 (N): CB 40.147 40.147 39.431 0.716 RESID 53 (N): H 7.337 7.337 8.455 -1.118 RESID 54 (R): N 124.880 124.880 119.415 5.465 RESID 54 (R): HA 4.113 4.113 4.529 -0.416 RESID 54 (R): C 174.761 174.761 175.678 -0.917 RESID 54 (R): CA 55.176 55.176 56.697 -1.521 RESID 54 (R): CB 27.519 27.519 28.640 -1.121 RESID 54 (R): H 8.773 8.773 8.695 0.078 RESID 55 (T): N 117.868 117.868 118.860 -0.992 RESID 55 (T): HA 4.000 4.000 4.523 -0.523 RESID 55 (T): C 172.262 172.262 172.773 -0.511 RESID 55 (T): CA 63.305 63.305 62.498 0.807 RESID 55 (T): CB 69.241 69.241 71.353 -2.112 RESID 55 (T): H 6.979 6.979 9.579 -2.600 RESID 56 (V): N 117.571 117.571 121.216 -3.645 RESID 56 (V): HA 4.650 4.650 4.964 -0.314 RESID 56 (V): C 172.088 172.088 173.723 -1.635 RESID 56 (V): CA 57.163 57.163 57.779 -0.616 RESID 56 (V): CB 33.933 33.933 32.729 1.204 RESID 56 (V): H 8.042 8.042 8.516 -0.474 RESID 57 (P): HA 5.318 5.318 4.899 0.419 RESID 57 (P): C 177.528 177.528 176.652 0.876 RESID 57 (P): CA 61.782 61.782 62.835 -1.053 RESID 57 (P): CB 34.335 34.335 31.493 2.842 RESID 58 (T): N 121.164 121.164 120.612 0.552 RESID 58 (T): HA 5.042 5.042 4.943 0.099 RESID 58 (T): C 172.430 172.430 173.263 -0.833 RESID 58 (T): CA 63.593 63.593 61.779 1.814 RESID 58 (T): CB 71.690 71.690 71.629 0.061 RESID 58 (T): H 8.288 8.288 8.987 -0.699 RESID 59 (V): N 127.110 127.110 126.693 0.417 RESID 59 (V): HA 4.928 4.928 4.402 0.526 RESID 59 (V): C 173.138 173.138 173.394 -0.256 RESID 59 (V): CA 60.487 60.487 60.031 0.456 RESID 59 (V): CB 33.914 33.914 33.374 0.540 RESID 59 (V): H 9.379 9.379 8.492 0.887 RESID 60 (K): N 126.644 126.644 129.605 -2.961 RESID 60 (K): HA 5.361 5.361 5.111 0.250 RESID 60 (K): C 175.442 175.442 175.488 -0.046 RESID 60 (K): CA 54.646 54.646 54.842 -0.195 RESID 60 (K): CB 37.493 37.493 34.248 3.245 RESID 60 (K): H 9.285 9.285 8.797 0.488 RESID 61 (F): N 126.808 126.808 124.165 2.643 RESID 61 (F): HA 4.732 4.732 4.861 -0.129 RESID 61 (F): C 178.125 178.125 177.433 0.692 RESID 61 (F): CA 58.056 58.056 57.890 0.166 RESID 61 (F): CB 41.219 41.219 40.455 0.764 RESID 61 (F): H 9.044 9.044 9.463 -0.419 RESID 62 (A): N 123.447 123.447 124.682 -1.235 RESID 62 (A): HA 4.147 4.147 4.051 0.096 RESID 62 (A): C 177.730 177.730 177.669 0.061 RESID 62 (A): CA 54.923 54.923 54.811 0.112 RESID 62 (A): CB 19.249 19.249 18.394 0.855 RESID 62 (A): H 9.788 9.788 8.687 1.101 RESID 63 (D): N 113.469 113.469 114.306 -0.837 RESID 63 (D): HA 4.580 4.580 4.547 0.033 RESID 63 (D): C 177.033 177.033 177.058 -0.025 RESID 63 (D): CA 53.116 53.116 53.574 -0.458 RESID 63 (D): CB 40.037 40.037 40.522 -0.485 RESID 63 (D): H 7.663 7.663 8.225 -0.562 RESID 64 (G): N 109.384 109.384 109.493 -0.109 RESID 64 (G): C 173.663 173.663 173.915 -0.252 RESID 64 (G): CA 45.324 45.324 45.452 -0.128 RESID 64 (G): H 8.362 8.362 8.085 0.277 RESID 65 (S): N 117.882 117.882 116.390 1.492 RESID 65 (S): HA 4.562 4.562 4.857 -0.295 RESID 65 (S): C 173.569 173.569 173.460 0.109 RESID 65 (S): CA 58.949 58.949 56.271 2.678 RESID 65 (S): CB 64.638 64.638 64.618 0.020 RESID 65 (S): H 8.283 8.283 7.864 0.419 RESID 66 (T): N 106.791 106.791 117.831 -11.040 RESID 66 (T): HA 6.288 6.288 5.781 0.507 RESID 66 (T): C 175.785 175.785 174.071 1.714 RESID 66 (T): CA 59.427 59.427 60.164 -0.738 RESID 66 (T): CB 72.988 72.988 70.978 2.010 RESID 66 (T): H 8.226 8.226 8.429 -0.203 RESID 67 (L): N 117.788 117.788 125.573 -7.785 RESID 67 (L): HA 4.849 4.849 4.799 0.050 RESID 67 (L): C 175.963 175.963 176.343 -0.380 RESID 67 (L): CA 54.683 54.683 53.638 1.045 RESID 67 (L): CB 47.334 47.334 45.245 2.089 RESID 67 (L): H 8.773 8.773 8.642 0.131 RESID 68 (T): N 120.907 120.907 118.299 2.608 RESID 68 (T): HA 4.564 4.564 4.174 0.390 RESID 68 (T): C 173.237 173.237 174.716 -1.479 RESID 68 (T): CA 62.985 62.985 62.951 0.034 RESID 68 (T): CB 69.060 69.060 69.149 -0.089 RESID 68 (T): H 9.171 9.171 8.603 0.568 RESID 69 (N): N 123.642 123.642 122.607 1.035 RESID 69 (N): HA 4.260 4.260 4.317 -0.057 RESID 69 (N): C 173.221 173.221 173.775 -0.554 RESID 69 (N): CA 53.660 53.660 53.001 0.659 RESID 69 (N): CB 38.251 38.251 37.102 1.149 RESID 69 (N): H 9.288 9.288 8.091 1.197 RESID 70 (P): HA 4.814 4.814 4.725 0.089 RESID 70 (P): C 176.468 176.468 175.728 0.740 RESID 70 (P): CA 62.766 62.766 61.763 1.003 RESID 70 (P): CB 32.409 32.409 34.009 -1.600 RESID 71 (S): N 114.367 114.367 115.656 -1.289 RESID 71 (S): HA 4.623 4.623 4.527 0.096 RESID 71 (S): C 176.365 176.365 175.870 0.495 RESID 71 (S): CA 56.490 56.490 57.663 -1.173 RESID 71 (S): CB 65.746 65.746 64.182 1.564 RESID 71 (S): H 8.746 8.746 9.013 -0.267 RESID 72 (A): N 123.713 123.713 125.955 -2.242 RESID 72 (A): HA 3.761 3.761 4.019 -0.258 RESID 72 (A): C 179.541 179.541 179.162 0.379 RESID 72 (A): CA 55.904 55.904 55.501 0.403 RESID 72 (A): CB 17.982 17.982 18.085 -0.103 RESID 72 (A): H 9.318 9.318 8.799 0.519 RESID 73 (D): N 116.546 116.546 118.222 -1.676 RESID 73 (D): HA 4.334 4.334 4.315 0.019 RESID 73 (D): C 179.269 179.269 178.738 0.531 RESID 73 (D): CA 57.578 57.578 58.376 -0.798 RESID 73 (D): CB 40.305 40.305 40.257 0.048 RESID 73 (D): H 8.247 8.247 8.762 -0.515 RESID 74 (E): N 122.270 122.270 119.023 3.247 RESID 74 (E): HA 4.015 4.015 4.074 -0.059 RESID 74 (E): C 180.037 180.037 179.072 0.965 RESID 74 (E): CA 59.188 59.188 59.086 0.102 RESID 74 (E): CB 30.031 30.031 29.546 0.485 RESID 74 (E): H 7.879 7.879 8.259 -0.380 RESID 75 (V): N 120.570 120.570 116.307 4.263 RESID 75 (V): HA 3.677 3.677 3.962 -0.285 RESID 75 (V): C 177.019 177.019 177.714 -0.695 RESID 75 (V): CA 67.228 67.228 65.838 1.389 RESID 75 (V): CB 31.233 31.233 30.855 0.378 RESID 75 (V): H 7.954 7.954 8.125 -0.171 RESID 76 (K): N 118.912 118.912 121.358 -2.446 RESID 76 (K): HA 3.836 3.836 4.045 -0.209 RESID 76 (K): C 178.149 178.149 178.749 -0.600 RESID 76 (K): CA 60.418 60.418 59.949 0.469 RESID 76 (K): CB 32.404 32.404 31.896 0.508 RESID 76 (K): H 8.363 8.363 8.457 -0.094 RESID 77 (A): N 119.071 119.071 120.395 -1.324 RESID 77 (A): HA 4.072 4.072 4.136 -0.064 RESID 77 (A): C 180.429 180.429 178.862 1.567 RESID 77 (A): CA 54.838 54.838 54.897 -0.059 RESID 77 (A): CB 18.161 18.161 18.234 -0.073 RESID 77 (A): H 7.942 7.942 7.725 0.217 RESID 78 (K): N 120.160 120.160 118.499 1.661 RESID 78 (K): HA 3.981 3.981 4.087 -0.106 RESID 78 (K): C 177.947 177.947 178.932 -0.985 RESID 78 (K): CA 58.049 58.049 58.123 -0.074 RESID 78 (K): CB 31.330 31.330 32.371 -1.041 RESID 78 (K): H 7.489 7.489 7.203 0.286 RESID 79 (L): N 118.876 118.876 122.685 -3.809 RESID 79 (L): HA 4.040 4.040 4.109 -0.069 RESID 79 (L): C 180.288 180.288 177.903 2.385 RESID 79 (L): CA 58.127 58.127 57.868 0.259 RESID 79 (L): CB 41.742 41.742 41.887 -0.145 RESID 79 (L): H 8.132 8.132 8.436 -0.304 RESID 80 (V): N 118.811 118.811 118.555 0.256 RESID 80 (V): HA 3.729 3.729 3.646 0.083 RESID 80 (V): C 178.410 178.410 177.258 1.152 RESID 80 (V): CA 65.941 65.941 66.442 -0.501 RESID 80 (V): CB 31.971 31.971 31.428 0.543 RESID 80 (V): H 7.879 7.879 8.363 -0.484 RESID 81 (K): N 121.302 121.302 117.991 3.311 RESID 81 (K): HA 4.080 4.080 4.121 -0.041 RESID 81 (K): C 179.478 179.478 178.131 1.347 RESID 81 (K): CA 58.974 58.974 58.533 0.441 RESID 81 (K): CB 32.512 32.512 32.309 0.203 RESID 81 (K): H 7.572 7.572 7.502 0.070 RESID 82 (I): N 117.470 117.470 118.474 -1.004 RESID 82 (I): HA 3.941 3.941 3.952 -0.011 RESID 82 (I): C 177.493 177.493 176.920 0.573 RESID 82 (I): CA 63.654 63.654 63.127 0.527 RESID 82 (I): CB 38.346 38.346 38.632 -0.286 RESID 82 (I): H 8.151 8.151 7.262 0.889 RESID 83 (A): N 123.344 123.344 119.531 3.813 RESID 83 (A): HA 4.272 4.272 4.422 -0.150 RESID 83 (A): C 179.129 179.129 178.476 0.653 RESID 83 (A): CA 53.934 53.934 52.496 1.438 RESID 83 (A): CB 18.724 18.724 20.690 -1.966 RESID 83 (A): H 7.857 7.857 8.230 -0.373 RESID 84 (G): N 105.945 105.945 108.214 -2.269 RESID 84 (G): C 174.789 174.789 175.509 -0.720 RESID 84 (G): CA 45.851 45.851 45.668 0.183 RESID 84 (G): H 8.013 8.013 7.825 0.188 RESID 85 (L): N 120.804 120.804 114.241 6.563 RESID 85 (L): HA 4.267 4.267 4.275 -0.008 RESID 85 (L): C 177.621 177.621 176.788 0.833 RESID 85 (L): CA 55.529 55.529 56.334 -0.805 RESID 85 (L): CB 42.407 42.407 42.032 0.375 RESID 85 (L): H 7.715 7.715 7.712 0.003 RESID 86 (E): N 120.463 120.463 119.338 1.125 RESID 86 (E): HA 4.150 4.150 4.209 -0.059 RESID 86 (E): C 176.358 176.358 177.156 -0.798 RESID 86 (E): CA 56.941 56.941 55.725 1.216 RESID 86 (E): CB 30.177 30.177 29.981 0.196 RESID 86 (E): H 8.207 8.207 7.971 0.236 RESID 87 (H): N 119.416 119.416 122.919 -3.503 RESID 87 (H): HA 4.611 4.611 4.567 0.044 RESID 87 (H): C 174.995 174.995 175.922 -0.927 RESID 87 (H): CA 56.093 56.093 56.300 -0.207 RESID 87 (H): CB 30.318 30.318 30.073 0.245 RESID 87 (H): H 8.203 8.203 8.442 -0.239 N HA C CA CB H RESID 3 (T): -0.355 0.013 -0.897 -0.474 0.625 -0.308 RESID 4 (A): 3.041 -0.397 1.168 1.155 -0.282 0.739 RESID 5 (A): -2.873 0.037 0.131 -0.606 -0.356 -0.249 RESID 6 (L): 5.077 -0.610 0.385 1.411 -0.754 0.081 RESID 7 (T): -0.030 -0.166 -1.442 -0.260 1.296 -0.741 RESID 8 (I): -2.764 0.571 -1.800 -1.964 1.186 -0.001 RESID 9 (Y): 0.297 0.172 1.529 1.081 0.174 0.125 RESID 10 (T): -4.792 0.530 2.684 -0.217 1.720 0.676 RESID 11 (T): -11.085 -0.352 0.104 0.706 2.625 -1.139 RESID 12 (S): -3.201 -0.290 0.068 -0.181 0.063 0.159 RESID 13 (W): -0.679 0.133 0.362 -1.305 1.536 -0.603 RESID 14 (C): 4.978 -0.221 1.621 1.075 0.620 -0.957 RESID 15 (G): 5.524 ----- 1.733 0.707 ----- 0.102 RESID 16 (Y): 6.521 -0.161 3.230 2.968 0.067 2.186 RESID 17 (C): 9.041 -0.324 -0.350 3.126 1.453 1.513 RESID 18 (L): 2.623 -0.464 0.750 1.812 1.015 -0.230 RESID 19 (R): -0.622 -0.128 0.363 2.177 1.146 0.375 RESID 20 (L): -0.482 0.211 0.061 0.544 -0.589 -0.479 RESID 21 (K): -0.486 -0.549 -0.020 2.305 0.541 0.504 RESID 22 (T): -0.736 -0.113 0.163 0.189 0.480 0.090 RESID 23 (A): 0.969 0.183 1.576 0.107 0.868 0.269 RESID 24 (L): 2.896 0.040 0.151 1.230 -1.703 0.721 RESID 25 (T): 2.554 0.032 1.692 0.485 0.054 0.005 RESID 26 (A): 3.279 -0.144 0.579 1.247 -0.249 0.456 RESID 27 (N): -0.671 -0.294 -1.584 1.068 1.161 -0.129 RESID 28 (R): 0.576 0.015 0.408 -0.037 -0.703 0.446 RESID 29 (I): 1.091 -0.074 -0.068 -0.473 0.011 0.070 RESID 30 (A): -0.136 -0.342 0.643 0.197 -0.328 -0.246 RESID 31 (Y): -4.466 0.278 0.122 -0.112 1.195 -0.175 RESID 32 (D): 1.290 -0.034 0.383 -0.034 -1.486 -0.482 RESID 33 (E): 1.373 0.070 0.223 -0.231 -0.532 0.222 RESID 34 (V): 6.594 -0.373 -0.187 1.465 -1.720 0.122 RESID 35 (D): 1.980 -0.461 2.606 -0.411 -0.512 0.052 RESID 36 (I): 1.814 0.064 -0.706 0.631 -0.795 0.865 RESID 37 (E): 1.749 -0.046 -0.292 0.202 -0.912 0.223 RESID 38 (H): -1.183 0.201 -0.744 -1.778 0.834 -0.109 RESID 39 (N): -0.655 -0.091 -1.000 -0.180 -0.716 -0.808 RESID 40 (R): -0.025 0.316 0.691 -1.595 -0.347 -0.186 RESID 41 (A): 2.260 0.064 1.758 0.447 0.009 0.077 RESID 42 (A): 1.610 0.494 -0.093 0.042 1.907 0.082 RESID 43 (A): -0.056 -0.153 0.337 0.950 -0.531 -0.441 RESID 44 (E): -0.867 -0.115 1.637 0.115 0.304 -0.016 RESID 45 (F): 1.170 -0.114 0.915 -0.042 -1.310 0.560 RESID 46 (V): 1.384 -0.582 0.996 1.807 -0.717 0.065 RESID 47 (G): 0.385 ----- 0.553 -0.177 ----- -0.070 RESID 48 (S): 1.853 -0.058 0.865 0.487 -0.971 0.438 RESID 49 (V): 0.553 0.148 0.659 0.752 0.367 -0.122 RESID 50 (N): 1.015 0.392 0.923 0.415 0.376 0.103 RESID 51 (G): 2.939 ----- 0.929 2.962 ----- -0.169 RESID 52 (G): -8.602 ----- -0.011 -0.444 ----- 0.721 RESID 53 (N): -1.905 -0.170 0.059 0.292 0.716 -1.118 RESID 54 (R): 5.465 -0.416 -0.917 -1.521 -1.121 0.078 RESID 55 (T): -0.992 -0.523 -0.511 0.807 -2.112 -2.600 RESID 56 (V): -3.645 -0.314 -1.635 -0.616 1.204 -0.474 RESID 57 (P): ----- 0.419 0.876 -1.053 2.842 ----- RESID 58 (T): 0.552 0.099 -0.833 1.814 0.061 -0.699 RESID 59 (V): 0.417 0.526 -0.256 0.456 0.540 0.887 RESID 60 (K): -2.961 0.250 -0.046 -0.195 3.245 0.488 RESID 61 (F): 2.643 -0.129 0.692 0.166 0.764 -0.419 RESID 62 (A): -1.235 0.096 0.061 0.112 0.855 1.101 RESID 63 (D): -0.837 0.033 -0.025 -0.458 -0.485 -0.562 RESID 64 (G): -0.109 ----- -0.252 -0.128 ----- 0.277 RESID 65 (S): 1.492 -0.295 0.109 2.678 0.020 0.419 RESID 66 (T): -11.040 0.507 1.714 -0.738 2.010 -0.203 RESID 67 (L): -7.785 0.050 -0.380 1.045 2.089 0.131 RESID 68 (T): 2.608 0.390 -1.479 0.034 -0.089 0.568 RESID 69 (N): 1.035 -0.057 -0.554 0.659 1.149 1.197 RESID 70 (P): ----- 0.089 0.740 1.003 -1.600 ----- RESID 71 (S): -1.289 0.096 0.495 -1.173 1.564 -0.267 RESID 72 (A): -2.242 -0.258 0.379 0.403 -0.103 0.519 RESID 73 (D): -1.676 0.019 0.531 -0.798 0.048 -0.515 RESID 74 (E): 3.247 -0.059 0.965 0.102 0.485 -0.380 RESID 75 (V): 4.263 -0.285 -0.695 1.389 0.378 -0.171 RESID 76 (K): -2.446 -0.209 -0.600 0.469 0.508 -0.094 RESID 77 (A): -1.324 -0.064 1.567 -0.059 -0.073 0.217 RESID 78 (K): 1.661 -0.106 -0.985 -0.074 -1.041 0.286 RESID 79 (L): -3.809 -0.069 2.385 0.259 -0.145 -0.304 RESID 80 (V): 0.256 0.083 1.152 -0.501 0.543 -0.484 RESID 81 (K): 3.311 -0.041 1.347 0.441 0.203 0.070 RESID 82 (I): -1.004 -0.011 0.573 0.527 -0.286 0.889 RESID 83 (A): 3.813 -0.150 0.653 1.438 -1.966 -0.373 RESID 84 (G): -2.269 ----- -0.720 0.183 ----- 0.188 RESID 85 (L): 6.563 -0.008 0.833 -0.805 0.375 0.003 RESID 86 (E): 1.125 -0.059 -0.798 1.216 0.196 0.236 RESID 87 (H): -3.503 0.044 -0.927 -0.207 0.245 -0.239 DATA CS_STAT_INFO N RMS: 3.493 ppm Count: 83 Average Difference: -0.242 +/- 3.506 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 92 Average Difference: 0.027 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 1.044 ppm Count: 86 Average Difference: -0.318 +/- 1.001 ppm DATA CS_STAT_INFO CA RMS: 1.083 ppm Count: 86 Average Difference: -0.358 +/- 1.028 ppm DATA CS_STAT_INFO CB RMS: 1.086 ppm Count: 80 Average Difference: -0.214 +/- 1.072 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 83 Average Difference: -0.037 +/- 0.625 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.201 4.201 4.450 -0.249 RESID 2 (V): C 175.807 175.807 175.865 -0.058 RESID 2 (V): CA 62.405 62.405 61.785 0.620 RESID 2 (V): CB 32.771 32.771 33.298 -0.527 RESID 3 (T): N 119.400 119.400 118.204 1.196 RESID 3 (T): HA 4.264 4.264 4.283 -0.019 RESID 3 (T): C 173.768 173.768 175.054 -1.286 RESID 3 (T): CA 61.695 61.695 62.393 -0.698 RESID 3 (T): CB 69.866 69.866 69.179 0.687 RESID 3 (T): H 8.275 8.275 8.487 -0.212 RESID 4 (A): N 126.744 126.744 123.858 2.886 RESID 4 (A): HA 4.186 4.186 4.425 -0.239 RESID 4 (A): C 177.004 177.004 176.313 0.691 RESID 4 (A): CA 52.136 52.136 51.370 0.766 RESID 4 (A): CB 19.538 19.538 18.247 1.291 RESID 4 (A): H 8.389 8.389 7.835 0.554 RESID 5 (A): N 123.625 123.625 126.152 -2.527 RESID 5 (A): HA 4.265 4.265 4.174 0.091 RESID 5 (A): C 176.349 176.349 176.187 0.162 RESID 5 (A): CA 52.924 52.924 54.024 -1.100 RESID 5 (A): CB 19.433 19.433 19.586 -0.153 RESID 5 (A): H 8.401 8.401 8.429 -0.028 RESID 6 (L): N 116.180 116.180 111.160 5.020 RESID 6 (L): HA 4.619 4.619 5.197 -0.578 RESID 6 (L): C 175.053 175.053 174.473 0.580 RESID 6 (L): CA 54.302 54.302 52.783 1.519 RESID 6 (L): CB 44.422 44.422 43.253 1.169 RESID 6 (L): H 7.503 7.503 7.514 -0.011 RESID 7 (T): N 119.912 119.912 119.422 0.490 RESID 7 (T): HA 4.919 4.919 5.024 -0.105 RESID 7 (T): C 172.579 172.579 173.957 -1.378 RESID 7 (T): CA 61.651 61.651 61.881 -0.230 RESID 7 (T): CB 70.791 70.791 69.946 0.845 RESID 7 (T): H 8.274 8.274 8.872 -0.598 RESID 8 (I): N 124.516 124.516 126.849 -2.333 RESID 8 (I): HA 4.657 4.657 4.324 0.333 RESID 8 (I): C 172.580 172.580 174.517 -1.937 RESID 8 (I): CA 59.183 59.183 60.683 -1.500 RESID 8 (I): CB 39.991 39.991 38.744 1.247 RESID 8 (I): H 9.057 9.057 9.092 -0.035 RESID 9 (Y): N 128.834 128.834 128.488 0.346 RESID 9 (Y): HA 5.431 5.431 5.337 0.094 RESID 9 (Y): C 176.588 176.588 175.360 1.228 RESID 9 (Y): CA 57.313 57.313 56.696 0.617 RESID 9 (Y): CB 39.309 39.309 39.484 -0.175 RESID 9 (Y): H 9.251 9.251 9.099 0.152 RESID 10 (T): N 112.113 112.113 117.444 -5.331 RESID 10 (T): HA 5.199 5.199 4.584 0.615 RESID 10 (T): C 175.024 175.024 172.603 2.421 RESID 10 (T): CA 59.817 59.817 60.752 -0.935 RESID 10 (T): CB 72.322 72.322 70.660 1.662 RESID 10 (T): H 8.775 8.775 8.274 0.501 RESID 11 (T): N 104.134 104.134 114.044 -9.910 RESID 11 (T): HA 4.571 4.571 4.604 -0.033 RESID 11 (T): C 176.138 176.138 174.803 1.335 RESID 11 (T): CA 60.910 60.910 59.808 1.102 RESID 11 (T): CB 72.028 72.028 70.444 1.584 RESID 11 (T): H 7.089 7.089 7.892 -0.803 RESID 12 (S): N 115.485 115.485 118.044 -2.559 RESID 12 (S): HA 4.072 4.072 4.284 -0.212 RESID 12 (S): C 175.207 175.207 175.239 -0.032 RESID 12 (S): CA 61.033 61.033 59.844 1.188 RESID 12 (S): CB 63.240 63.240 63.023 0.218 RESID 12 (S): H 9.215 9.215 9.074 0.141 RESID 13 (W): N 116.393 116.393 116.404 -0.011 RESID 13 (W): HA 4.761 4.761 4.768 -0.007 RESID 13 (W): C 175.922 175.922 175.780 0.142 RESID 13 (W): CA 54.108 54.108 55.267 -1.159 RESID 13 (W): CB 29.773 29.773 28.639 1.134 RESID 13 (W): H 6.934 6.934 7.265 -0.331 RESID 14 (C): N 125.897 125.897 122.054 3.843 RESID 14 (C): HA 4.230 4.230 4.561 -0.331 RESID 14 (C): C 178.318 178.318 176.376 1.942 RESID 14 (C): CA 60.580 60.580 60.370 0.210 RESID 14 (C): CB 30.472 30.472 28.954 1.518 RESID 14 (C): H 6.254 6.254 7.305 -1.051 RESID 15 (G): N 119.671 119.671 112.005 7.666 RESID 15 (G): C 176.991 176.991 175.478 1.513 RESID 15 (G): CA 47.401 47.401 46.396 1.005 RESID 15 (G): H 9.023 9.023 8.815 0.208 RESID 16 (Y): N 127.153 127.153 118.621 8.532 RESID 16 (Y): HA 4.251 4.251 4.472 -0.221 RESID 16 (Y): C 180.600 180.600 177.112 3.488 RESID 16 (Y): CA 61.912 61.912 57.730 4.182 RESID 16 (Y): CB 37.749 37.749 37.629 0.120 RESID 16 (Y): H 9.567 9.567 7.891 1.676 RESID 17 (C): N 127.724 127.724 120.053 7.671 RESID 17 (C): HA 3.796 3.796 4.045 -0.249 RESID 17 (C): C 176.170 176.170 176.519 -0.349 RESID 17 (C): CA 64.998 64.998 63.140 1.858 RESID 17 (C): CB 28.616 28.616 27.445 1.171 RESID 17 (C): H 9.819 9.819 7.518 2.301 RESID 18 (L): N 120.018 120.018 118.378 1.640 RESID 18 (L): HA 3.956 3.956 4.218 -0.262 RESID 18 (L): C 179.462 179.462 178.831 0.631 RESID 18 (L): CA 58.651 58.651 57.323 1.328 RESID 18 (L): CB 41.547 41.547 40.200 1.347 RESID 18 (L): H 7.780 7.780 7.968 -0.188 RESID 19 (R): N 119.445 119.445 120.843 -1.398 RESID 19 (R): HA 3.996 3.996 4.116 -0.120 RESID 19 (R): C 179.106 179.106 178.798 0.308 RESID 19 (R): CA 60.002 60.002 58.404 1.599 RESID 19 (R): CB 30.420 30.420 29.776 0.644 RESID 19 (R): H 8.115 8.115 7.473 0.642 RESID 20 (L): N 120.995 120.995 120.576 0.419 RESID 20 (L): HA 4.304 4.304 4.149 0.155 RESID 20 (L): C 178.174 178.174 178.127 0.047 RESID 20 (L): CA 57.978 57.978 57.389 0.589 RESID 20 (L): CB 40.945 40.945 41.706 -0.761 RESID 20 (L): H 7.999 7.999 8.441 -0.442 RESID 21 (K): N 118.260 118.260 118.933 -0.673 RESID 21 (K): HA 3.338 3.338 3.796 -0.458 RESID 21 (K): C 179.192 179.192 179.349 -0.157 RESID 21 (K): CA 61.415 61.415 59.099 2.316 RESID 21 (K): CB 31.791 31.791 31.379 0.412 RESID 21 (K): H 8.106 8.106 8.128 -0.022 RESID 22 (T): N 115.320 115.320 112.549 2.771 RESID 22 (T): HA 3.906 3.906 4.066 -0.160 RESID 22 (T): C 176.569 176.569 176.126 0.443 RESID 22 (T): CA 66.851 66.851 65.873 0.978 RESID 22 (T): CB 68.873 68.873 68.074 0.799 RESID 22 (T): H 8.157 8.157 7.699 0.458 RESID 23 (A): N 125.271 125.271 124.668 0.603 RESID 23 (A): HA 4.304 4.304 4.127 0.177 RESID 23 (A): C 181.072 181.072 179.795 1.277 RESID 23 (A): CA 55.083 55.083 54.915 0.168 RESID 23 (A): CB 19.095 19.095 18.207 0.888 RESID 23 (A): H 7.956 7.956 7.356 0.600 RESID 24 (L): N 120.236 120.236 117.763 2.473 RESID 24 (L): HA 4.028 4.028 4.027 0.001 RESID 24 (L): C 179.677 179.677 179.444 0.233 RESID 24 (L): CA 58.881 58.881 57.759 1.122 RESID 24 (L): CB 40.004 40.004 41.658 -1.654 RESID 24 (L): H 8.943 8.943 8.351 0.592 RESID 25 (T): N 118.461 118.461 115.590 2.871 RESID 25 (T): HA 4.211 4.211 4.173 0.038 RESID 25 (T): C 178.558 178.558 177.264 1.294 RESID 25 (T): CA 67.151 67.151 66.405 0.746 RESID 25 (T): CB 68.653 68.653 68.452 0.201 RESID 25 (T): H 8.573 8.573 8.569 0.004 RESID 26 (A): N 126.132 126.132 124.789 1.343 RESID 26 (A): HA 4.189 4.189 4.103 0.086 RESID 26 (A): C 178.576 178.576 178.780 -0.204 RESID 26 (A): CA 55.161 55.161 55.119 0.042 RESID 26 (A): CB 17.902 17.902 18.304 -0.402 RESID 26 (A): H 8.356 8.356 8.259 0.097 RESID 27 (N): N 114.678 114.678 113.788 0.890 RESID 27 (N): HA 4.685 4.685 4.707 -0.022 RESID 27 (N): C 172.743 172.743 174.838 -2.095 RESID 27 (N): CA 53.767 53.767 53.364 0.403 RESID 27 (N): CB 40.638 40.638 39.012 1.626 RESID 27 (N): H 7.473 7.473 7.657 -0.184 RESID 28 (R): N 115.726 115.726 115.392 0.334 RESID 28 (R): HA 3.950 3.950 3.991 -0.041 RESID 28 (R): C 175.079 175.079 175.417 -0.338 RESID 28 (R): CA 57.092 57.092 57.005 0.087 RESID 28 (R): CB 26.396 26.396 27.349 -0.953 RESID 28 (R): H 8.164 8.164 7.694 0.470 RESID 29 (I): N 121.060 121.060 119.005 2.055 RESID 29 (I): HA 4.104 4.104 4.099 0.005 RESID 29 (I): C 175.053 175.053 176.021 -0.968 RESID 29 (I): CA 60.615 60.615 61.461 -0.846 RESID 29 (I): CB 38.596 38.596 38.724 -0.128 RESID 29 (I): H 8.026 8.026 8.023 0.003 RESID 30 (A): N 131.170 131.170 131.623 -0.453 RESID 30 (A): HA 4.180 4.180 4.428 -0.248 RESID 30 (A): C 176.389 176.389 175.864 0.525 RESID 30 (A): CA 51.873 51.873 51.615 0.258 RESID 30 (A): CB 19.603 19.603 19.540 0.063 RESID 30 (A): H 8.330 8.330 8.381 -0.051 RESID 31 (Y): N 114.343 114.343 120.044 -5.701 RESID 31 (Y): HA 5.083 5.083 5.264 -0.181 RESID 31 (Y): C 173.462 173.462 173.749 -0.287 RESID 31 (Y): CA 55.514 55.514 55.291 0.223 RESID 31 (Y): CB 41.073 41.073 40.585 0.488 RESID 31 (Y): H 7.532 7.532 7.699 -0.167 RESID 32 (D): N 121.053 121.053 120.870 0.183 RESID 32 (D): HA 4.929 4.929 4.885 0.044 RESID 32 (D): C 174.554 174.554 174.744 -0.190 RESID 32 (D): CA 52.945 52.945 52.535 0.410 RESID 32 (D): CB 42.657 42.657 44.285 -1.627 RESID 32 (D): H 8.475 8.475 8.633 -0.158 RESID 33 (E): N 125.205 125.205 123.053 2.152 RESID 33 (E): HA 5.169 5.169 5.118 0.051 RESID 33 (E): C 175.104 175.104 175.075 0.029 RESID 33 (E): CA 54.565 54.565 55.035 -0.470 RESID 33 (E): CB 32.354 32.354 32.397 -0.042 RESID 33 (E): H 8.856 8.856 8.603 0.253 RESID 34 (V): N 128.952 128.952 123.497 5.455 RESID 34 (V): HA 4.039 4.039 4.575 -0.536 RESID 34 (V): C 173.527 173.527 173.605 -0.078 RESID 34 (V): CA 61.477 61.477 59.806 1.671 RESID 34 (V): CB 34.258 34.258 35.911 -1.653 RESID 34 (V): H 8.765 8.765 8.102 0.663 RESID 35 (D): N 127.285 127.285 125.436 1.849 RESID 35 (D): HA 4.971 4.971 5.022 -0.051 RESID 35 (D): C 179.431 179.431 177.200 2.231 RESID 35 (D): CA 52.699 52.699 53.396 -0.697 RESID 35 (D): CB 41.969 41.969 41.715 0.254 RESID 35 (D): H 8.406 8.406 8.297 0.109 RESID 36 (I): N 120.558 120.558 114.655 5.903 RESID 36 (I): HA 4.344 4.344 4.285 0.059 RESID 36 (I): C 177.085 177.085 176.567 0.518 RESID 36 (I): CA 63.818 63.818 62.504 1.314 RESID 36 (I): CB 37.927 37.927 38.175 -0.248 RESID 36 (I): H 9.093 9.093 7.694 1.399 RESID 37 (E): N 121.671 121.671 119.329 2.342 RESID 37 (E): HA 4.150 4.150 4.212 -0.062 RESID 37 (E): C 177.162 177.162 177.808 -0.646 RESID 37 (E): CA 58.350 58.350 58.722 -0.372 RESID 37 (E): CB 29.170 29.170 29.877 -0.707 RESID 37 (E): H 8.803 8.803 7.815 0.988 RESID 38 (H): N 114.690 114.690 116.719 -2.029 RESID 38 (H): HA 4.873 4.873 4.655 0.218 RESID 38 (H): C 174.121 174.121 175.280 -1.159 RESID 38 (H): CA 55.160 55.160 56.803 -1.643 RESID 38 (H): CB 30.938 30.938 30.591 0.347 RESID 38 (H): H 7.718 7.718 9.042 -1.324 RESID 39 (N): N 118.085 118.085 117.837 0.248 RESID 39 (N): HA 4.904 4.904 4.959 -0.055 RESID 39 (N): C 173.612 173.612 174.574 -0.962 RESID 39 (N): CA 52.688 52.688 52.574 0.114 RESID 39 (N): CB 39.540 39.540 39.221 0.319 RESID 39 (N): H 7.100 7.100 8.053 -0.953 RESID 40 (R): N 126.810 126.810 126.756 0.054 RESID 40 (R): HA 4.150 4.150 3.960 0.190 RESID 40 (R): C 178.335 178.335 177.535 0.800 RESID 40 (R): CA 59.428 59.428 60.720 -1.292 RESID 40 (R): CB 29.936 29.936 30.364 -0.428 RESID 40 (R): H 8.781 8.781 8.558 0.223 RESID 41 (A): N 122.220 122.220 121.669 0.551 RESID 41 (A): HA 4.215 4.215 4.122 0.093 RESID 41 (A): C 181.210 181.210 179.108 2.102 RESID 41 (A): CA 55.061 55.061 54.645 0.416 RESID 41 (A): CB 17.757 17.757 17.700 0.057 RESID 41 (A): H 8.463 8.463 8.507 -0.044 RESID 42 (A): N 122.574 122.574 121.530 1.044 RESID 42 (A): HA 4.237 4.237 3.808 0.429 RESID 42 (A): C 178.954 178.954 178.831 0.123 RESID 42 (A): CA 54.451 54.451 54.103 0.348 RESID 42 (A): CB 19.739 19.739 17.891 1.848 RESID 42 (A): H 7.991 7.991 7.895 0.096 RESID 43 (A): N 121.066 121.066 121.347 -0.281 RESID 43 (A): HA 3.808 3.808 3.962 -0.154 RESID 43 (A): C 180.048 180.048 179.631 0.417 RESID 43 (A): CA 56.153 56.153 55.103 1.050 RESID 43 (A): CB 17.981 17.981 18.127 -0.146 RESID 43 (A): H 8.138 8.138 8.390 -0.252 RESID 44 (E): N 117.302 117.302 119.799 -2.497 RESID 44 (E): HA 3.957 3.957 4.014 -0.057 RESID 44 (E): C 179.671 179.671 178.615 1.056 RESID 44 (E): CA 58.957 58.957 59.259 -0.302 RESID 44 (E): CB 29.128 29.128 29.724 -0.596 RESID 44 (E): H 8.232 8.232 8.234 -0.002 RESID 45 (F): N 122.365 122.365 120.630 1.735 RESID 45 (F): HA 4.232 4.232 4.122 0.110 RESID 45 (F): C 178.049 178.049 177.532 0.517 RESID 45 (F): CA 61.160 61.160 61.236 -0.076 RESID 45 (F): CB 38.182 38.182 39.097 -0.915 RESID 45 (F): H 8.084 8.084 8.066 0.018 RESID 46 (V): N 120.108 120.108 117.938 2.170 RESID 46 (V): HA 2.938 2.938 3.573 -0.635 RESID 46 (V): C 178.854 178.854 177.975 0.879 RESID 46 (V): CA 67.122 67.122 65.648 1.474 RESID 46 (V): CB 31.127 31.127 31.462 -0.335 RESID 46 (V): H 8.324 8.324 8.418 -0.094 RESID 47 (G): N 106.139 106.139 107.088 -0.949 RESID 47 (G): C 176.669 176.669 176.642 0.027 RESID 47 (G): CA 46.679 46.679 46.692 -0.013 RESID 47 (G): H 8.135 8.135 8.162 -0.027 RESID 48 (S): N 118.815 118.815 118.412 0.403 RESID 48 (S): HA 4.197 4.197 4.256 -0.059 RESID 48 (S): C 176.535 176.535 176.107 0.428 RESID 48 (S): CA 61.406 61.406 60.872 0.534 RESID 48 (S): CB 62.702 62.702 63.410 -0.708 RESID 48 (S): H 8.007 8.007 7.902 0.105 RESID 49 (V): N 115.282 115.282 114.596 0.686 RESID 49 (V): HA 4.318 4.318 4.088 0.230 RESID 49 (V): C 175.840 175.840 174.562 1.278 RESID 49 (V): CA 62.180 62.180 60.946 1.234 RESID 49 (V): CB 31.266 31.266 30.501 0.765 RESID 49 (V): H 7.032 7.032 7.353 -0.321 RESID 50 (N): N 119.756 119.756 118.736 1.020 RESID 50 (N): HA 5.109 5.109 4.824 0.285 RESID 50 (N): C 176.413 176.413 175.824 0.589 RESID 50 (N): CA 53.474 53.474 52.868 0.606 RESID 50 (N): CB 40.662 40.662 40.562 0.100 RESID 50 (N): H 7.365 7.365 7.286 0.079 RESID 51 (G): N 110.461 110.461 107.441 3.020 RESID 51 (G): C 174.958 174.958 175.219 -0.261 RESID 51 (G): CA 47.509 47.509 44.841 2.668 RESID 51 (G): H 8.534 8.534 8.860 -0.326 RESID 52 (G): N 106.648 106.648 112.733 -6.085 RESID 52 (G): C 174.101 174.101 174.308 -0.207 RESID 52 (G): CA 44.416 44.416 45.648 -1.232 RESID 52 (G): H 8.819 8.819 8.082 0.737 RESID 53 (N): N 119.237 119.237 120.998 -1.761 RESID 53 (N): HA 4.730 4.730 4.964 -0.234 RESID 53 (N): C 174.758 174.758 174.291 0.467 RESID 53 (N): CA 52.637 52.637 52.178 0.459 RESID 53 (N): CB 40.147 40.147 40.666 -0.519 RESID 53 (N): H 7.337 7.337 8.318 -0.981 RESID 54 (R): N 124.880 124.880 122.934 1.946 RESID 54 (R): HA 4.113 4.113 4.672 -0.559 RESID 54 (R): C 174.761 174.761 175.708 -0.947 RESID 54 (R): CA 55.176 55.176 56.505 -1.329 RESID 54 (R): CB 27.519 27.519 28.300 -0.781 RESID 54 (R): H 8.773 8.773 8.798 -0.025 RESID 55 (T): N 117.868 117.868 118.195 -0.327 RESID 55 (T): HA 4.000 4.000 4.725 -0.725 RESID 55 (T): C 172.262 172.262 173.501 -1.239 RESID 55 (T): CA 63.305 63.305 62.096 1.209 RESID 55 (T): CB 69.241 69.241 70.395 -1.154 RESID 55 (T): H 6.979 6.979 9.769 -2.790 RESID 56 (V): N 117.571 117.571 118.708 -1.137 RESID 56 (V): HA 4.650 4.650 4.816 -0.166 RESID 56 (V): C 172.088 172.088 173.479 -1.391 RESID 56 (V): CA 57.163 57.163 58.253 -1.090 RESID 56 (V): CB 33.933 33.933 33.692 0.241 RESID 56 (V): H 8.042 8.042 8.726 -0.684 RESID 57 (P): HA 5.318 5.318 5.044 0.274 RESID 57 (P): C 177.528 177.528 176.517 1.011 RESID 57 (P): CA 61.782 61.782 62.883 -1.101 RESID 57 (P): CB 34.335 34.335 31.822 2.513 RESID 58 (T): N 121.164 121.164 119.613 1.551 RESID 58 (T): HA 5.042 5.042 4.958 0.084 RESID 58 (T): C 172.430 172.430 173.698 -1.268 RESID 58 (T): CA 63.593 63.593 61.311 2.282 RESID 58 (T): CB 71.690 71.690 72.212 -0.522 RESID 58 (T): H 8.288 8.288 8.728 -0.440 RESID 59 (V): N 127.110 127.110 120.720 6.390 RESID 59 (V): HA 4.928 4.928 5.037 -0.109 RESID 59 (V): C 173.138 173.138 174.182 -1.044 RESID 59 (V): CA 60.487 60.487 59.325 1.162 RESID 59 (V): CB 33.914 33.914 32.360 1.554 RESID 59 (V): H 9.379 9.379 8.567 0.812 RESID 60 (K): N 126.644 126.644 127.697 -1.053 RESID 60 (K): HA 5.361 5.361 5.204 0.157 RESID 60 (K): C 175.442 175.442 175.708 -0.266 RESID 60 (K): CA 54.646 54.646 54.559 0.088 RESID 60 (K): CB 37.493 37.493 34.813 2.680 RESID 60 (K): H 9.285 9.285 8.698 0.587 RESID 61 (F): N 126.808 126.808 124.478 2.330 RESID 61 (F): HA 4.732 4.732 4.852 -0.120 RESID 61 (F): C 178.125 178.125 177.344 0.781 RESID 61 (F): CA 58.056 58.056 58.056 -0.000 RESID 61 (F): CB 41.219 41.219 40.354 0.865 RESID 61 (F): H 9.044 9.044 9.541 -0.497 RESID 62 (A): N 123.447 123.447 124.783 -1.336 RESID 62 (A): HA 4.147 4.147 4.084 0.063 RESID 62 (A): C 177.730 177.730 177.607 0.123 RESID 62 (A): CA 54.923 54.923 54.739 0.184 RESID 62 (A): CB 19.249 19.249 18.388 0.861 RESID 62 (A): H 9.788 9.788 8.655 1.133 RESID 63 (D): N 113.469 113.469 115.540 -2.071 RESID 63 (D): HA 4.580 4.580 4.565 0.015 RESID 63 (D): C 177.033 177.033 177.076 -0.043 RESID 63 (D): CA 53.116 53.116 53.868 -0.752 RESID 63 (D): CB 40.037 40.037 40.612 -0.575 RESID 63 (D): H 7.663 7.663 7.985 -0.322 RESID 64 (G): N 109.384 109.384 109.604 -0.220 RESID 64 (G): C 173.663 173.663 173.742 -0.079 RESID 64 (G): CA 45.324 45.324 45.113 0.211 RESID 64 (G): H 8.362 8.362 8.338 0.024 RESID 65 (S): N 117.882 117.882 114.865 3.017 RESID 65 (S): HA 4.562 4.562 4.816 -0.254 RESID 65 (S): C 173.569 173.569 173.643 -0.074 RESID 65 (S): CA 58.949 58.949 57.499 1.450 RESID 65 (S): CB 64.638 64.638 65.664 -1.026 RESID 65 (S): H 8.283 8.283 7.767 0.516 RESID 66 (T): N 106.791 106.791 114.086 -7.295 RESID 66 (T): HA 6.288 6.288 5.825 0.463 RESID 66 (T): C 175.785 175.785 174.456 1.329 RESID 66 (T): CA 59.427 59.427 60.619 -1.192 RESID 66 (T): CB 72.988 72.988 71.335 1.653 RESID 66 (T): H 8.226 8.226 8.384 -0.158 RESID 67 (L): N 117.788 117.788 126.226 -8.438 RESID 67 (L): HA 4.849 4.849 4.749 0.100 RESID 67 (L): C 175.963 175.963 176.547 -0.584 RESID 67 (L): CA 54.683 54.683 53.662 1.021 RESID 67 (L): CB 47.334 47.334 44.866 2.468 RESID 67 (L): H 8.773 8.773 8.710 0.063 RESID 68 (T): N 120.907 120.907 118.591 2.316 RESID 68 (T): HA 4.564 4.564 4.127 0.437 RESID 68 (T): C 173.237 173.237 174.947 -1.710 RESID 68 (T): CA 62.985 62.985 63.015 -0.030 RESID 68 (T): CB 69.060 69.060 69.382 -0.322 RESID 68 (T): H 9.171 9.171 8.577 0.594 RESID 69 (N): N 123.642 123.642 123.679 -0.037 RESID 69 (N): HA 4.260 4.260 4.349 -0.089 RESID 69 (N): C 173.221 173.221 173.589 -0.368 RESID 69 (N): CA 53.660 53.660 53.409 0.251 RESID 69 (N): CB 38.251 38.251 38.358 -0.107 RESID 69 (N): H 9.288 9.288 8.132 1.156 RESID 70 (P): HA 4.814 4.814 4.697 0.117 RESID 70 (P): C 176.468 176.468 175.664 0.804 RESID 70 (P): CA 62.766 62.766 61.952 0.814 RESID 70 (P): CB 32.409 32.409 33.738 -1.329 RESID 71 (S): N 114.367 114.367 115.637 -1.270 RESID 71 (S): HA 4.623 4.623 4.378 0.245 RESID 71 (S): C 176.365 176.365 176.390 -0.025 RESID 71 (S): CA 56.490 56.490 56.752 -0.262 RESID 71 (S): CB 65.746 65.746 64.841 0.906 RESID 71 (S): H 8.746 8.746 9.331 -0.585 RESID 72 (A): N 123.713 123.713 127.460 -3.747 RESID 72 (A): HA 3.761 3.761 4.062 -0.301 RESID 72 (A): C 179.541 179.541 179.278 0.263 RESID 72 (A): CA 55.904 55.904 54.977 0.927 RESID 72 (A): CB 17.982 17.982 18.829 -0.847 RESID 72 (A): H 9.318 9.318 8.938 0.380 RESID 73 (D): N 116.546 116.546 117.941 -1.395 RESID 73 (D): HA 4.334 4.334 4.312 0.022 RESID 73 (D): C 179.269 179.269 178.595 0.674 RESID 73 (D): CA 57.578 57.578 58.368 -0.790 RESID 73 (D): CB 40.305 40.305 40.519 -0.214 RESID 73 (D): H 8.247 8.247 8.035 0.212 RESID 74 (E): N 122.270 122.270 119.517 2.753 RESID 74 (E): HA 4.015 4.015 4.081 -0.066 RESID 74 (E): C 180.037 180.037 179.240 0.797 RESID 74 (E): CA 59.188 59.188 59.014 0.174 RESID 74 (E): CB 30.031 30.031 29.816 0.215 RESID 74 (E): H 7.879 7.879 7.666 0.213 RESID 75 (V): N 120.570 120.570 116.715 3.855 RESID 75 (V): HA 3.677 3.677 3.979 -0.302 RESID 75 (V): C 177.019 177.019 177.799 -0.780 RESID 75 (V): CA 67.228 67.228 66.274 0.954 RESID 75 (V): CB 31.233 31.233 31.567 -0.334 RESID 75 (V): H 7.954 7.954 7.952 0.002 RESID 76 (K): N 118.912 118.912 120.885 -1.973 RESID 76 (K): HA 3.836 3.836 4.004 -0.168 RESID 76 (K): C 178.149 178.149 178.816 -0.667 RESID 76 (K): CA 60.418 60.418 59.801 0.617 RESID 76 (K): CB 32.404 32.404 32.029 0.375 RESID 76 (K): H 8.363 8.363 8.406 -0.043 RESID 77 (A): N 119.071 119.071 119.764 -0.693 RESID 77 (A): HA 4.072 4.072 3.991 0.081 RESID 77 (A): C 180.429 180.429 178.984 1.445 RESID 77 (A): CA 54.838 54.838 55.184 -0.346 RESID 77 (A): CB 18.161 18.161 18.443 -0.282 RESID 77 (A): H 7.942 7.942 7.816 0.126 RESID 78 (K): N 120.160 120.160 117.693 2.467 RESID 78 (K): HA 3.981 3.981 4.097 -0.116 RESID 78 (K): C 177.947 177.947 178.585 -0.638 RESID 78 (K): CA 58.049 58.049 58.360 -0.311 RESID 78 (K): CB 31.330 31.330 32.132 -0.802 RESID 78 (K): H 7.489 7.489 7.196 0.293 RESID 79 (L): N 118.876 118.876 122.614 -3.738 RESID 79 (L): HA 4.040 4.040 4.128 -0.088 RESID 79 (L): C 180.288 180.288 178.204 2.084 RESID 79 (L): CA 58.127 58.127 57.863 0.264 RESID 79 (L): CB 41.742 41.742 41.809 -0.067 RESID 79 (L): H 8.132 8.132 8.321 -0.189 RESID 80 (V): N 118.811 118.811 118.419 0.392 RESID 80 (V): HA 3.729 3.729 3.624 0.105 RESID 80 (V): C 178.410 178.410 177.340 1.070 RESID 80 (V): CA 65.941 65.941 66.401 -0.460 RESID 80 (V): CB 31.971 31.971 31.345 0.626 RESID 80 (V): H 7.879 7.879 8.273 -0.394 RESID 81 (K): N 121.302 121.302 119.169 2.133 RESID 81 (K): HA 4.080 4.080 4.119 -0.039 RESID 81 (K): C 179.478 179.478 179.707 -0.229 RESID 81 (K): CA 58.974 58.974 59.373 -0.399 RESID 81 (K): CB 32.512 32.512 32.463 0.049 RESID 81 (K): H 7.572 7.572 7.492 0.080 RESID 82 (I): N 117.470 117.470 121.007 -3.537 RESID 82 (I): HA 3.941 3.941 3.717 0.224 RESID 82 (I): C 177.493 177.493 177.612 -0.119 RESID 82 (I): CA 63.654 63.654 64.319 -0.665 RESID 82 (I): CB 38.346 38.346 37.981 0.365 RESID 82 (I): H 8.151 8.151 7.888 0.263 RESID 83 (A): N 123.344 123.344 118.354 4.990 RESID 83 (A): HA 4.272 4.272 4.254 0.018 RESID 83 (A): C 179.129 179.129 178.261 0.868 RESID 83 (A): CA 53.934 53.934 52.161 1.773 RESID 83 (A): CB 18.724 18.724 19.100 -0.376 RESID 83 (A): H 7.857 7.857 7.772 0.085 RESID 84 (G): N 105.945 105.945 106.793 -0.848 RESID 84 (G): C 174.789 174.789 174.636 0.153 RESID 84 (G): CA 45.851 45.851 45.668 0.183 RESID 84 (G): H 8.013 8.013 7.726 0.287 RESID 85 (L): N 120.804 120.804 118.196 2.608 RESID 85 (L): HA 4.267 4.267 4.640 -0.373 RESID 85 (L): C 177.621 177.621 178.148 -0.527 RESID 85 (L): CA 55.529 55.529 54.845 0.684 RESID 85 (L): CB 42.407 42.407 43.265 -0.858 RESID 85 (L): H 7.715 7.715 7.691 0.024 RESID 86 (E): N 120.463 120.463 120.916 -0.453 RESID 86 (E): HA 4.150 4.150 4.300 -0.150 RESID 86 (E): C 176.358 176.358 176.484 -0.126 RESID 86 (E): CA 56.941 56.941 56.950 -0.009 RESID 86 (E): CB 30.177 30.177 30.487 -0.310 RESID 86 (E): H 8.207 8.207 8.227 -0.020 RESID 87 (H): N 119.416 119.416 116.269 3.147 RESID 87 (H): HA 4.611 4.611 4.323 0.288 RESID 87 (H): C 174.995 174.995 174.082 0.913 RESID 87 (H): CA 56.093 56.093 56.956 -0.863 RESID 87 (H): CB 30.318 30.318 27.880 2.438 RESID 87 (H): H 8.203 8.203 8.214 -0.011 N HA C CA CB H RESID 3 (T): 1.196 -0.019 -1.286 -0.698 0.687 -0.212 RESID 4 (A): 2.886 -0.239 0.691 0.766 1.291 0.554 RESID 5 (A): -2.527 0.091 0.162 -1.100 -0.153 -0.028 RESID 6 (L): 5.020 -0.578 0.580 1.519 1.169 -0.011 RESID 7 (T): 0.490 -0.105 -1.378 -0.230 0.845 -0.598 RESID 8 (I): -2.333 0.333 -1.937 -1.500 1.247 -0.035 RESID 9 (Y): 0.346 0.094 1.228 0.617 -0.175 0.152 RESID 10 (T): -5.331 0.615 2.421 -0.935 1.662 0.501 RESID 11 (T): -9.910 -0.033 1.335 1.102 1.584 -0.803 RESID 12 (S): -2.559 -0.212 -0.032 1.188 0.218 0.141 RESID 13 (W): -0.011 -0.007 0.142 -1.159 1.134 -0.331 RESID 14 (C): 3.843 -0.331 1.942 0.210 1.518 -1.051 RESID 15 (G): 7.666 ----- 1.513 1.005 ----- 0.208 RESID 16 (Y): 8.532 -0.221 3.488 4.182 0.120 1.676 RESID 17 (C): 7.671 -0.249 -0.349 1.858 1.171 2.301 RESID 18 (L): 1.640 -0.262 0.631 1.328 1.347 -0.188 RESID 19 (R): -1.398 -0.120 0.308 1.599 0.644 0.642 RESID 20 (L): 0.419 0.155 0.047 0.589 -0.761 -0.442 RESID 21 (K): -0.673 -0.458 -0.157 2.316 0.412 -0.022 RESID 22 (T): 2.771 -0.160 0.443 0.978 0.799 0.458 RESID 23 (A): 0.603 0.177 1.277 0.168 0.888 0.600 RESID 24 (L): 2.473 0.001 0.233 1.122 -1.654 0.592 RESID 25 (T): 2.871 0.038 1.294 0.746 0.201 0.004 RESID 26 (A): 1.343 0.086 -0.204 0.042 -0.402 0.097 RESID 27 (N): 0.890 -0.022 -2.095 0.403 1.626 -0.184 RESID 28 (R): 0.334 -0.041 -0.338 0.087 -0.953 0.470 RESID 29 (I): 2.055 0.005 -0.968 -0.846 -0.128 0.003 RESID 30 (A): -0.453 -0.248 0.525 0.258 0.063 -0.051 RESID 31 (Y): -5.701 -0.181 -0.287 0.223 0.488 -0.167 RESID 32 (D): 0.183 0.044 -0.190 0.410 -1.627 -0.158 RESID 33 (E): 2.152 0.051 0.029 -0.470 -0.042 0.253 RESID 34 (V): 5.455 -0.536 -0.078 1.671 -1.653 0.663 RESID 35 (D): 1.849 -0.051 2.231 -0.697 0.254 0.109 RESID 36 (I): 5.903 0.059 0.518 1.314 -0.248 1.399 RESID 37 (E): 2.342 -0.062 -0.646 -0.372 -0.707 0.988 RESID 38 (H): -2.029 0.218 -1.159 -1.643 0.347 -1.324 RESID 39 (N): 0.248 -0.055 -0.962 0.114 0.319 -0.953 RESID 40 (R): 0.054 0.190 0.800 -1.292 -0.428 0.223 RESID 41 (A): 0.551 0.093 2.102 0.416 0.057 -0.044 RESID 42 (A): 1.044 0.429 0.123 0.348 1.848 0.096 RESID 43 (A): -0.281 -0.154 0.417 1.050 -0.146 -0.252 RESID 44 (E): -2.497 -0.057 1.056 -0.302 -0.596 -0.002 RESID 45 (F): 1.735 0.110 0.517 -0.076 -0.915 0.018 RESID 46 (V): 2.170 -0.635 0.879 1.474 -0.335 -0.094 RESID 47 (G): -0.949 ----- 0.027 -0.013 ----- -0.027 RESID 48 (S): 0.403 -0.059 0.428 0.534 -0.708 0.105 RESID 49 (V): 0.686 0.230 1.278 1.234 0.765 -0.321 RESID 50 (N): 1.020 0.285 0.589 0.606 0.100 0.079 RESID 51 (G): 3.020 ----- -0.261 2.668 ----- -0.326 RESID 52 (G): -6.085 ----- -0.207 -1.232 ----- 0.737 RESID 53 (N): -1.761 -0.234 0.467 0.459 -0.519 -0.981 RESID 54 (R): 1.946 -0.559 -0.947 -1.329 -0.781 -0.025 RESID 55 (T): -0.327 -0.725 -1.239 1.209 -1.154 -2.790 RESID 56 (V): -1.137 -0.166 -1.391 -1.090 0.241 -0.684 RESID 57 (P): ----- 0.274 1.011 -1.101 2.513 ----- RESID 58 (T): 1.551 0.084 -1.268 2.282 -0.522 -0.440 RESID 59 (V): 6.390 -0.109 -1.044 1.162 1.554 0.812 RESID 60 (K): -1.053 0.157 -0.266 0.088 2.680 0.587 RESID 61 (F): 2.330 -0.120 0.781 -0.000 0.865 -0.497 RESID 62 (A): -1.336 0.063 0.123 0.184 0.861 1.133 RESID 63 (D): -2.071 0.015 -0.043 -0.752 -0.575 -0.322 RESID 64 (G): -0.220 ----- -0.079 0.211 ----- 0.024 RESID 65 (S): 3.017 -0.254 -0.074 1.450 -1.026 0.516 RESID 66 (T): -7.295 0.463 1.329 -1.192 1.653 -0.158 RESID 67 (L): -8.438 0.100 -0.584 1.021 2.468 0.063 RESID 68 (T): 2.316 0.437 -1.710 -0.030 -0.322 0.594 RESID 69 (N): -0.037 -0.089 -0.368 0.251 -0.107 1.156 RESID 70 (P): ----- 0.117 0.804 0.814 -1.329 ----- RESID 71 (S): -1.270 0.245 -0.025 -0.262 0.906 -0.585 RESID 72 (A): -3.747 -0.301 0.263 0.927 -0.847 0.380 RESID 73 (D): -1.395 0.022 0.674 -0.790 -0.214 0.212 RESID 74 (E): 2.753 -0.066 0.797 0.174 0.215 0.213 RESID 75 (V): 3.855 -0.302 -0.780 0.954 -0.334 0.002 RESID 76 (K): -1.973 -0.168 -0.667 0.617 0.375 -0.043 RESID 77 (A): -0.693 0.081 1.445 -0.346 -0.282 0.126 RESID 78 (K): 2.467 -0.116 -0.638 -0.311 -0.802 0.293 RESID 79 (L): -3.738 -0.088 2.084 0.264 -0.067 -0.189 RESID 80 (V): 0.392 0.105 1.070 -0.460 0.626 -0.394 RESID 81 (K): 2.133 -0.039 -0.229 -0.399 0.049 0.080 RESID 82 (I): -3.537 0.224 -0.119 -0.665 0.365 0.263 RESID 83 (A): 4.990 0.018 0.868 1.773 -0.376 0.085 RESID 84 (G): -0.848 ----- 0.153 0.183 ----- 0.287 RESID 85 (L): 2.608 -0.373 -0.527 0.684 -0.858 0.024 RESID 86 (E): -0.453 -0.150 -0.126 -0.009 -0.310 -0.020 RESID 87 (H): 3.147 0.288 0.913 -0.863 2.438 -0.011 DATA CS_STAT_INFO N RMS: 3.341 ppm Count: 83 Average Difference: -0.454 +/- 3.330 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 92 Average Difference: 0.014 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 1.024 ppm Count: 86 Average Difference: -0.201 +/- 1.010 ppm DATA CS_STAT_INFO CA RMS: 1.075 ppm Count: 86 Average Difference: -0.318 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 1.012 ppm Count: 80 Average Difference: -0.225 +/- 0.993 ppm DATA CS_STAT_INFO HN RMS: 0.649 ppm Count: 83 Average Difference: -0.062 +/- 0.650 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.201 4.201 4.526 -0.325 RESID 2 (V): C 175.807 175.807 175.510 0.297 RESID 2 (V): CA 62.405 62.405 62.023 0.382 RESID 2 (V): CB 32.771 32.771 32.174 0.597 RESID 3 (T): N 119.400 119.400 121.994 -2.594 RESID 3 (T): HA 4.264 4.264 4.382 -0.118 RESID 3 (T): C 173.768 173.768 174.232 -0.464 RESID 3 (T): CA 61.695 61.695 62.005 -0.310 RESID 3 (T): CB 69.866 69.866 69.512 0.354 RESID 3 (T): H 8.275 8.275 8.654 -0.379 RESID 4 (A): N 126.744 126.744 124.529 2.215 RESID 4 (A): HA 4.186 4.186 4.549 -0.363 RESID 4 (A): C 177.004 177.004 176.032 0.972 RESID 4 (A): CA 52.136 52.136 51.276 0.860 RESID 4 (A): CB 19.538 19.538 19.787 -0.249 RESID 4 (A): H 8.389 8.389 7.928 0.461 RESID 5 (A): N 123.625 123.625 126.484 -2.859 RESID 5 (A): HA 4.265 4.265 4.137 0.128 RESID 5 (A): C 176.349 176.349 176.226 0.123 RESID 5 (A): CA 52.924 52.924 54.137 -1.213 RESID 5 (A): CB 19.433 19.433 19.338 0.095 RESID 5 (A): H 8.401 8.401 8.723 -0.322 RESID 6 (L): N 116.180 116.180 110.037 6.143 RESID 6 (L): HA 4.619 4.619 5.334 -0.715 RESID 6 (L): C 175.053 175.053 174.734 0.319 RESID 6 (L): CA 54.302 54.302 52.753 1.549 RESID 6 (L): CB 44.422 44.422 45.431 -1.009 RESID 6 (L): H 7.503 7.503 7.390 0.113 RESID 7 (T): N 119.912 119.912 119.612 0.300 RESID 7 (T): HA 4.919 4.919 4.955 -0.036 RESID 7 (T): C 172.579 172.579 174.090 -1.511 RESID 7 (T): CA 61.651 61.651 62.057 -0.406 RESID 7 (T): CB 70.791 70.791 69.390 1.401 RESID 7 (T): H 8.274 8.274 9.030 -0.756 RESID 8 (I): N 124.516 124.516 127.702 -3.186 RESID 8 (I): HA 4.657 4.657 4.124 0.533 RESID 8 (I): C 172.580 172.580 174.427 -1.847 RESID 8 (I): CA 59.183 59.183 61.143 -1.960 RESID 8 (I): CB 39.991 39.991 38.551 1.440 RESID 8 (I): H 9.057 9.057 9.011 0.046 RESID 9 (Y): N 128.834 128.834 128.604 0.230 RESID 9 (Y): HA 5.431 5.431 5.094 0.337 RESID 9 (Y): C 176.588 176.588 175.187 1.401 RESID 9 (Y): CA 57.313 57.313 56.683 0.630 RESID 9 (Y): CB 39.309 39.309 39.454 -0.145 RESID 9 (Y): H 9.251 9.251 9.091 0.160 RESID 10 (T): N 112.113 112.113 116.518 -4.405 RESID 10 (T): HA 5.199 5.199 4.548 0.651 RESID 10 (T): C 175.024 175.024 172.373 2.651 RESID 10 (T): CA 59.817 59.817 60.435 -0.618 RESID 10 (T): CB 72.322 72.322 70.267 2.055 RESID 10 (T): H 8.775 8.775 8.359 0.416 RESID 11 (T): N 104.134 104.134 111.990 -7.856 RESID 11 (T): HA 4.571 4.571 4.682 -0.111 RESID 11 (T): C 176.138 176.138 175.364 0.774 RESID 11 (T): CA 60.910 60.910 59.799 1.111 RESID 11 (T): CB 72.028 72.028 70.998 1.030 RESID 11 (T): H 7.089 7.089 8.122 -1.033 RESID 12 (S): N 115.485 115.485 117.077 -1.592 RESID 12 (S): HA 4.072 4.072 4.362 -0.290 RESID 12 (S): C 175.207 175.207 174.759 0.448 RESID 12 (S): CA 61.033 61.033 60.205 0.828 RESID 12 (S): CB 63.240 63.240 63.526 -0.285 RESID 12 (S): H 9.215 9.215 8.855 0.360 RESID 13 (W): N 116.393 116.393 118.212 -1.819 RESID 13 (W): HA 4.761 4.761 4.840 -0.079 RESID 13 (W): C 175.922 175.922 175.406 0.516 RESID 13 (W): CA 54.108 54.108 54.991 -0.883 RESID 13 (W): CB 29.773 29.773 29.030 0.743 RESID 13 (W): H 6.934 6.934 7.435 -0.501 RESID 14 (C): N 125.897 125.897 121.937 3.960 RESID 14 (C): HA 4.230 4.230 4.470 -0.240 RESID 14 (C): C 178.318 178.318 176.191 2.127 RESID 14 (C): CA 60.580 60.580 59.357 1.223 RESID 14 (C): CB 30.472 30.472 29.642 0.830 RESID 14 (C): H 6.254 6.254 7.132 -0.878 RESID 15 (G): N 119.671 119.671 114.464 5.207 RESID 15 (G): C 176.991 176.991 175.619 1.372 RESID 15 (G): CA 47.401 47.401 47.041 0.360 RESID 15 (G): H 9.023 9.023 8.866 0.157 RESID 16 (Y): N 127.153 127.153 119.732 7.421 RESID 16 (Y): HA 4.251 4.251 4.304 -0.053 RESID 16 (Y): C 180.600 180.600 177.670 2.930 RESID 16 (Y): CA 61.912 61.912 59.113 2.799 RESID 16 (Y): CB 37.749 37.749 37.604 0.145 RESID 16 (Y): H 9.567 9.567 7.933 1.634 RESID 17 (C): N 127.724 127.724 119.075 8.649 RESID 17 (C): HA 3.796 3.796 4.073 -0.277 RESID 17 (C): C 176.170 176.170 176.159 0.011 RESID 17 (C): CA 64.998 64.998 63.004 1.994 RESID 17 (C): CB 28.616 28.616 27.411 1.205 RESID 17 (C): H 9.819 9.819 7.788 2.031 RESID 18 (L): N 120.018 120.018 119.066 0.952 RESID 18 (L): HA 3.956 3.956 4.184 -0.228 RESID 18 (L): C 179.462 179.462 178.671 0.791 RESID 18 (L): CA 58.651 58.651 57.436 1.215 RESID 18 (L): CB 41.547 41.547 40.719 0.828 RESID 18 (L): H 7.780 7.780 7.689 0.091 RESID 19 (R): N 119.445 119.445 119.850 -0.405 RESID 19 (R): HA 3.996 3.996 4.103 -0.107 RESID 19 (R): C 179.106 179.106 178.832 0.274 RESID 19 (R): CA 60.002 60.002 57.995 2.007 RESID 19 (R): CB 30.420 30.420 29.377 1.043 RESID 19 (R): H 8.115 8.115 7.758 0.357 RESID 20 (L): N 120.995 120.995 121.639 -0.644 RESID 20 (L): HA 4.304 4.304 4.126 0.178 RESID 20 (L): C 178.174 178.174 178.038 0.136 RESID 20 (L): CA 57.978 57.978 57.258 0.720 RESID 20 (L): CB 40.945 40.945 41.504 -0.559 RESID 20 (L): H 7.999 7.999 8.444 -0.445 RESID 21 (K): N 118.260 118.260 118.868 -0.608 RESID 21 (K): HA 3.338 3.338 3.621 -0.283 RESID 21 (K): C 179.192 179.192 179.128 0.064 RESID 21 (K): CA 61.415 61.415 59.251 2.164 RESID 21 (K): CB 31.791 31.791 31.246 0.545 RESID 21 (K): H 8.106 8.106 8.147 -0.041 RESID 22 (T): N 115.320 115.320 116.544 -1.224 RESID 22 (T): HA 3.906 3.906 4.008 -0.102 RESID 22 (T): C 176.569 176.569 176.136 0.433 RESID 22 (T): CA 66.851 66.851 67.175 -0.324 RESID 22 (T): CB 68.873 68.873 68.375 0.498 RESID 22 (T): H 8.157 8.157 7.801 0.356 RESID 23 (A): N 125.271 125.271 124.067 1.204 RESID 23 (A): HA 4.304 4.304 4.091 0.213 RESID 23 (A): C 181.072 181.072 179.783 1.289 RESID 23 (A): CA 55.083 55.083 55.084 -0.001 RESID 23 (A): CB 19.095 19.095 18.180 0.915 RESID 23 (A): H 7.956 7.956 7.934 0.022 RESID 24 (L): N 120.236 120.236 117.390 2.846 RESID 24 (L): HA 4.028 4.028 3.956 0.072 RESID 24 (L): C 179.677 179.677 179.411 0.266 RESID 24 (L): CA 58.881 58.881 57.796 1.085 RESID 24 (L): CB 40.004 40.004 41.631 -1.627 RESID 24 (L): H 8.943 8.943 8.439 0.504 RESID 25 (T): N 118.461 118.461 116.393 2.068 RESID 25 (T): HA 4.211 4.211 4.140 0.071 RESID 25 (T): C 178.558 178.558 177.080 1.478 RESID 25 (T): CA 67.151 67.151 66.804 0.347 RESID 25 (T): CB 68.653 68.653 68.552 0.101 RESID 25 (T): H 8.573 8.573 7.994 0.579 RESID 26 (A): N 126.132 126.132 123.597 2.535 RESID 26 (A): HA 4.189 4.189 4.242 -0.053 RESID 26 (A): C 178.576 178.576 178.293 0.283 RESID 26 (A): CA 55.161 55.161 54.541 0.620 RESID 26 (A): CB 17.902 17.902 18.149 -0.247 RESID 26 (A): H 8.356 8.356 8.518 -0.162 RESID 27 (N): N 114.678 114.678 114.296 0.382 RESID 27 (N): HA 4.685 4.685 4.914 -0.229 RESID 27 (N): C 172.743 172.743 174.235 -1.492 RESID 27 (N): CA 53.767 53.767 52.822 0.945 RESID 27 (N): CB 40.638 40.638 39.354 1.284 RESID 27 (N): H 7.473 7.473 7.433 0.040 RESID 28 (R): N 115.726 115.726 115.407 0.319 RESID 28 (R): HA 3.950 3.950 3.930 0.020 RESID 28 (R): C 175.079 175.079 174.616 0.463 RESID 28 (R): CA 57.092 57.092 56.781 0.311 RESID 28 (R): CB 26.396 26.396 27.074 -0.678 RESID 28 (R): H 8.164 8.164 7.832 0.332 RESID 29 (I): N 121.060 121.060 119.514 1.546 RESID 29 (I): HA 4.104 4.104 4.205 -0.101 RESID 29 (I): C 175.053 175.053 175.086 -0.033 RESID 29 (I): CA 60.615 60.615 60.470 0.145 RESID 29 (I): CB 38.596 38.596 38.945 -0.349 RESID 29 (I): H 8.026 8.026 8.351 -0.325 RESID 30 (A): N 131.170 131.170 131.409 -0.239 RESID 30 (A): HA 4.180 4.180 4.409 -0.229 RESID 30 (A): C 176.389 176.389 175.759 0.630 RESID 30 (A): CA 51.873 51.873 51.699 0.174 RESID 30 (A): CB 19.603 19.603 19.749 -0.146 RESID 30 (A): H 8.330 8.330 8.500 -0.170 RESID 31 (Y): N 114.343 114.343 119.189 -4.846 RESID 31 (Y): HA 5.083 5.083 4.959 0.124 RESID 31 (Y): C 173.462 173.462 173.611 -0.149 RESID 31 (Y): CA 55.514 55.514 54.874 0.640 RESID 31 (Y): CB 41.073 41.073 40.316 0.756 RESID 31 (Y): H 7.532 7.532 7.735 -0.203 RESID 32 (D): N 121.053 121.053 119.956 1.097 RESID 32 (D): HA 4.929 4.929 4.986 -0.057 RESID 32 (D): C 174.554 174.554 174.237 0.317 RESID 32 (D): CA 52.945 52.945 52.686 0.259 RESID 32 (D): CB 42.657 42.657 44.095 -1.438 RESID 32 (D): H 8.475 8.475 9.134 -0.659 RESID 33 (E): N 125.205 125.205 122.752 2.453 RESID 33 (E): HA 5.169 5.169 5.001 0.168 RESID 33 (E): C 175.104 175.104 174.852 0.252 RESID 33 (E): CA 54.565 54.565 54.682 -0.117 RESID 33 (E): CB 32.354 32.354 33.057 -0.703 RESID 33 (E): H 8.856 8.856 8.646 0.210 RESID 34 (V): N 128.952 128.952 121.342 7.610 RESID 34 (V): HA 4.039 4.039 4.440 -0.401 RESID 34 (V): C 173.527 173.527 173.920 -0.393 RESID 34 (V): CA 61.477 61.477 60.261 1.216 RESID 34 (V): CB 34.258 34.258 35.141 -0.883 RESID 34 (V): H 8.765 8.765 8.418 0.347 RESID 35 (D): N 127.285 127.285 125.504 1.781 RESID 35 (D): HA 4.971 4.971 4.867 0.104 RESID 35 (D): C 179.431 179.431 177.311 2.120 RESID 35 (D): CA 52.699 52.699 54.004 -1.305 RESID 35 (D): CB 41.969 41.969 42.343 -0.374 RESID 35 (D): H 8.406 8.406 8.408 -0.002 RESID 36 (I): N 120.558 120.558 119.152 1.406 RESID 36 (I): HA 4.344 4.344 4.335 0.009 RESID 36 (I): C 177.085 177.085 177.858 -0.773 RESID 36 (I): CA 63.818 63.818 63.460 0.358 RESID 36 (I): CB 37.927 37.927 38.559 -0.632 RESID 36 (I): H 9.093 9.093 8.059 1.034 RESID 37 (E): N 121.671 121.671 119.231 2.440 RESID 37 (E): HA 4.150 4.150 4.168 -0.018 RESID 37 (E): C 177.162 177.162 177.530 -0.368 RESID 37 (E): CA 58.350 58.350 58.270 0.080 RESID 37 (E): CB 29.170 29.170 29.063 0.107 RESID 37 (E): H 8.803 8.803 8.414 0.389 RESID 38 (H): N 114.690 114.690 117.603 -2.913 RESID 38 (H): HA 4.873 4.873 4.517 0.356 RESID 38 (H): C 174.121 174.121 175.020 -0.899 RESID 38 (H): CA 55.160 55.160 57.865 -2.705 RESID 38 (H): CB 30.938 30.938 30.862 0.076 RESID 38 (H): H 7.718 7.718 7.974 -0.256 RESID 39 (N): N 118.085 118.085 119.030 -0.945 RESID 39 (N): HA 4.904 4.904 4.871 0.033 RESID 39 (N): C 173.612 173.612 174.720 -1.108 RESID 39 (N): CA 52.688 52.688 52.345 0.343 RESID 39 (N): CB 39.540 39.540 39.380 0.160 RESID 39 (N): H 7.100 7.100 7.818 -0.718 RESID 40 (R): N 126.810 126.810 126.270 0.540 RESID 40 (R): HA 4.150 4.150 3.823 0.327 RESID 40 (R): C 178.335 178.335 177.514 0.821 RESID 40 (R): CA 59.428 59.428 60.849 -1.421 RESID 40 (R): CB 29.936 29.936 30.250 -0.314 RESID 40 (R): H 8.781 8.781 8.449 0.332 RESID 41 (A): N 122.220 122.220 120.648 1.572 RESID 41 (A): HA 4.215 4.215 4.148 0.067 RESID 41 (A): C 181.210 181.210 179.323 1.887 RESID 41 (A): CA 55.061 55.061 54.559 0.502 RESID 41 (A): CB 17.757 17.757 17.930 -0.173 RESID 41 (A): H 8.463 8.463 8.321 0.142 RESID 42 (A): N 122.574 122.574 121.381 1.193 RESID 42 (A): HA 4.237 4.237 3.819 0.418 RESID 42 (A): C 178.954 178.954 178.966 -0.012 RESID 42 (A): CA 54.451 54.451 54.464 -0.013 RESID 42 (A): CB 19.739 19.739 18.192 1.547 RESID 42 (A): H 7.991 7.991 7.503 0.488 RESID 43 (A): N 121.066 121.066 120.996 0.070 RESID 43 (A): HA 3.808 3.808 4.016 -0.208 RESID 43 (A): C 180.048 180.048 179.786 0.262 RESID 43 (A): CA 56.153 56.153 55.005 1.148 RESID 43 (A): CB 17.981 17.981 18.298 -0.317 RESID 43 (A): H 8.138 8.138 8.419 -0.281 RESID 44 (E): N 117.302 117.302 120.067 -2.765 RESID 44 (E): HA 3.957 3.957 4.070 -0.113 RESID 44 (E): C 179.671 179.671 178.185 1.486 RESID 44 (E): CA 58.957 58.957 58.868 0.089 RESID 44 (E): CB 29.128 29.128 29.440 -0.312 RESID 44 (E): H 8.232 8.232 8.497 -0.265 RESID 45 (F): N 122.365 122.365 121.156 1.209 RESID 45 (F): HA 4.232 4.232 4.201 0.031 RESID 45 (F): C 178.049 178.049 177.438 0.611 RESID 45 (F): CA 61.160 61.160 61.432 -0.272 RESID 45 (F): CB 38.182 38.182 39.122 -0.940 RESID 45 (F): H 8.084 8.084 7.985 0.099 RESID 46 (V): N 120.108 120.108 117.965 2.143 RESID 46 (V): HA 2.938 2.938 3.530 -0.592 RESID 46 (V): C 178.854 178.854 178.028 0.826 RESID 46 (V): CA 67.122 67.122 65.629 1.493 RESID 46 (V): CB 31.127 31.127 31.422 -0.295 RESID 46 (V): H 8.324 8.324 8.324 0.000 RESID 47 (G): N 106.139 106.139 106.277 -0.138 RESID 47 (G): C 176.669 176.669 175.245 1.424 RESID 47 (G): CA 46.679 46.679 46.860 -0.181 RESID 47 (G): H 8.135 8.135 8.060 0.075 RESID 48 (S): N 118.815 118.815 116.006 2.809 RESID 48 (S): HA 4.197 4.197 4.289 -0.092 RESID 48 (S): C 176.535 176.535 175.460 1.075 RESID 48 (S): CA 61.406 61.406 61.251 0.155 RESID 48 (S): CB 62.702 62.702 63.881 -1.179 RESID 48 (S): H 8.007 8.007 7.397 0.610 RESID 49 (V): N 115.282 115.282 114.292 0.990 RESID 49 (V): HA 4.318 4.318 4.062 0.256 RESID 49 (V): C 175.840 175.840 174.872 0.968 RESID 49 (V): CA 62.180 62.180 61.647 0.533 RESID 49 (V): CB 31.266 31.266 31.502 -0.236 RESID 49 (V): H 7.032 7.032 7.237 -0.205 RESID 50 (N): N 119.756 119.756 119.864 -0.108 RESID 50 (N): HA 5.109 5.109 4.824 0.285 RESID 50 (N): C 176.413 176.413 176.547 -0.134 RESID 50 (N): CA 53.474 53.474 53.184 0.289 RESID 50 (N): CB 40.662 40.662 40.583 0.079 RESID 50 (N): H 7.365 7.365 7.249 0.116 RESID 51 (G): N 110.461 110.461 107.389 3.072 RESID 51 (G): C 174.958 174.958 174.759 0.199 RESID 51 (G): CA 47.509 47.509 45.045 2.464 RESID 51 (G): H 8.534 8.534 8.848 -0.314 RESID 52 (G): N 106.648 106.648 113.423 -6.775 RESID 52 (G): C 174.101 174.101 173.580 0.521 RESID 52 (G): CA 44.416 44.416 45.261 -0.845 RESID 52 (G): H 8.819 8.819 8.192 0.627 RESID 53 (N): N 119.237 119.237 119.394 -0.157 RESID 53 (N): HA 4.730 4.730 5.082 -0.352 RESID 53 (N): C 174.758 174.758 173.692 1.066 RESID 53 (N): CA 52.637 52.637 51.461 1.176 RESID 53 (N): CB 40.147 40.147 40.944 -0.798 RESID 53 (N): H 7.337 7.337 7.831 -0.494 RESID 54 (R): N 124.880 124.880 121.057 3.823 RESID 54 (R): HA 4.113 4.113 4.352 -0.239 RESID 54 (R): C 174.761 174.761 175.754 -0.993 RESID 54 (R): CA 55.176 55.176 57.275 -2.099 RESID 54 (R): CB 27.519 27.519 28.774 -1.255 RESID 54 (R): H 8.773 8.773 8.651 0.122 RESID 55 (T): N 117.868 117.868 117.827 0.041 RESID 55 (T): HA 4.000 4.000 4.449 -0.449 RESID 55 (T): C 172.262 172.262 172.781 -0.519 RESID 55 (T): CA 63.305 63.305 62.863 0.442 RESID 55 (T): CB 69.241 69.241 70.534 -1.292 RESID 55 (T): H 6.979 6.979 9.844 -2.865 RESID 56 (V): N 117.571 117.571 120.195 -2.624 RESID 56 (V): HA 4.650 4.650 5.047 -0.397 RESID 56 (V): C 172.088 172.088 173.804 -1.716 RESID 56 (V): CA 57.163 57.163 57.478 -0.316 RESID 56 (V): CB 33.933 33.933 32.290 1.643 RESID 56 (V): H 8.042 8.042 8.628 -0.586 RESID 57 (P): HA 5.318 5.318 5.075 0.243 RESID 57 (P): C 177.528 177.528 176.310 1.218 RESID 57 (P): CA 61.782 61.782 62.652 -0.870 RESID 57 (P): CB 34.335 34.335 32.437 1.898 RESID 58 (T): N 121.164 121.164 118.011 3.153 RESID 58 (T): HA 5.042 5.042 4.913 0.129 RESID 58 (T): C 172.430 172.430 173.644 -1.214 RESID 58 (T): CA 63.593 63.593 61.417 2.176 RESID 58 (T): CB 71.690 71.690 71.983 -0.293 RESID 58 (T): H 8.288 8.288 8.904 -0.616 RESID 59 (V): N 127.110 127.110 119.544 7.566 RESID 59 (V): HA 4.928 4.928 4.867 0.061 RESID 59 (V): C 173.138 173.138 174.161 -1.023 RESID 59 (V): CA 60.487 60.487 59.554 0.933 RESID 59 (V): CB 33.914 33.914 32.983 0.931 RESID 59 (V): H 9.379 9.379 8.732 0.647 RESID 60 (K): N 126.644 126.644 126.560 0.084 RESID 60 (K): HA 5.361 5.361 5.335 0.026 RESID 60 (K): C 175.442 175.442 175.928 -0.486 RESID 60 (K): CA 54.646 54.646 54.509 0.137 RESID 60 (K): CB 37.493 37.493 35.192 2.301 RESID 60 (K): H 9.285 9.285 8.631 0.654 RESID 61 (F): N 126.808 126.808 124.309 2.499 RESID 61 (F): HA 4.732 4.732 4.921 -0.189 RESID 61 (F): C 178.125 178.125 177.757 0.368 RESID 61 (F): CA 58.056 58.056 58.323 -0.267 RESID 61 (F): CB 41.219 41.219 39.947 1.272 RESID 61 (F): H 9.044 9.044 9.568 -0.524 RESID 62 (A): N 123.447 123.447 123.103 0.344 RESID 62 (A): HA 4.147 4.147 4.091 0.056 RESID 62 (A): C 177.730 177.730 177.775 -0.045 RESID 62 (A): CA 54.923 54.923 54.650 0.273 RESID 62 (A): CB 19.249 19.249 18.908 0.341 RESID 62 (A): H 9.788 9.788 8.343 1.445 RESID 63 (D): N 113.469 113.469 113.780 -0.311 RESID 63 (D): HA 4.580 4.580 4.438 0.142 RESID 63 (D): C 177.033 177.033 177.503 -0.470 RESID 63 (D): CA 53.116 53.116 54.252 -1.135 RESID 63 (D): CB 40.037 40.037 41.113 -1.076 RESID 63 (D): H 7.663 7.663 8.039 -0.376 RESID 64 (G): N 109.384 109.384 107.443 1.941 RESID 64 (G): C 173.663 173.663 174.822 -1.159 RESID 64 (G): CA 45.324 45.324 44.667 0.657 RESID 64 (G): H 8.362 8.362 7.897 0.465 RESID 65 (S): N 117.882 117.882 117.227 0.655 RESID 65 (S): HA 4.562 4.562 4.737 -0.175 RESID 65 (S): C 173.569 173.569 173.432 0.137 RESID 65 (S): CA 58.949 58.949 58.799 0.150 RESID 65 (S): CB 64.638 64.638 64.032 0.606 RESID 65 (S): H 8.283 8.283 8.407 -0.124 RESID 66 (T): N 106.791 106.791 115.630 -8.839 RESID 66 (T): HA 6.288 6.288 5.921 0.367 RESID 66 (T): C 175.785 175.785 174.196 1.589 RESID 66 (T): CA 59.427 59.427 60.524 -1.097 RESID 66 (T): CB 72.988 72.988 71.784 1.204 RESID 66 (T): H 8.226 8.226 8.207 0.019 RESID 67 (L): N 117.788 117.788 126.102 -8.314 RESID 67 (L): HA 4.849 4.849 4.754 0.095 RESID 67 (L): C 175.963 175.963 176.502 -0.539 RESID 67 (L): CA 54.683 54.683 53.463 1.220 RESID 67 (L): CB 47.334 47.334 44.700 2.634 RESID 67 (L): H 8.773 8.773 8.820 -0.047 RESID 68 (T): N 120.907 120.907 119.302 1.605 RESID 68 (T): HA 4.564 4.564 4.141 0.423 RESID 68 (T): C 173.237 173.237 174.769 -1.532 RESID 68 (T): CA 62.985 62.985 63.078 -0.093 RESID 68 (T): CB 69.060 69.060 69.257 -0.197 RESID 68 (T): H 9.171 9.171 8.702 0.469 RESID 69 (N): N 123.642 123.642 121.951 1.691 RESID 69 (N): HA 4.260 4.260 4.325 -0.065 RESID 69 (N): C 173.221 173.221 173.600 -0.379 RESID 69 (N): CA 53.660 53.660 53.244 0.416 RESID 69 (N): CB 38.251 38.251 36.843 1.409 RESID 69 (N): H 9.288 9.288 8.147 1.141 RESID 70 (P): HA 4.814 4.814 4.629 0.185 RESID 70 (P): C 176.468 176.468 175.481 0.987 RESID 70 (P): CA 62.766 62.766 61.671 1.095 RESID 70 (P): CB 32.409 32.409 33.463 -1.054 RESID 71 (S): N 114.367 114.367 111.682 2.685 RESID 71 (S): HA 4.623 4.623 4.683 -0.060 RESID 71 (S): C 176.365 176.365 175.536 0.829 RESID 71 (S): CA 56.490 56.490 56.547 -0.057 RESID 71 (S): CB 65.746 65.746 65.767 -0.021 RESID 71 (S): H 8.746 8.746 7.893 0.853 RESID 72 (A): N 123.713 123.713 124.073 -0.360 RESID 72 (A): HA 3.761 3.761 4.085 -0.324 RESID 72 (A): C 179.541 179.541 179.178 0.363 RESID 72 (A): CA 55.904 55.904 55.021 0.883 RESID 72 (A): CB 17.982 17.982 17.550 0.432 RESID 72 (A): H 9.318 9.318 8.771 0.547 RESID 73 (D): N 116.546 116.546 116.180 0.366 RESID 73 (D): HA 4.334 4.334 4.392 -0.058 RESID 73 (D): C 179.269 179.269 178.667 0.602 RESID 73 (D): CA 57.578 57.578 56.993 0.584 RESID 73 (D): CB 40.305 40.305 39.645 0.660 RESID 73 (D): H 8.247 8.247 8.724 -0.477 RESID 74 (E): N 122.270 122.270 119.868 2.402 RESID 74 (E): HA 4.015 4.015 4.170 -0.155 RESID 74 (E): C 180.037 180.037 179.250 0.787 RESID 74 (E): CA 59.188 59.188 58.783 0.405 RESID 74 (E): CB 30.031 30.031 29.598 0.433 RESID 74 (E): H 7.879 7.879 7.527 0.352 RESID 75 (V): N 120.570 120.570 117.166 3.404 RESID 75 (V): HA 3.677 3.677 3.973 -0.296 RESID 75 (V): C 177.019 177.019 177.761 -0.742 RESID 75 (V): CA 67.228 67.228 66.237 0.991 RESID 75 (V): CB 31.233 31.233 31.130 0.103 RESID 75 (V): H 7.954 7.954 8.301 -0.347 RESID 76 (K): N 118.912 118.912 120.637 -1.725 RESID 76 (K): HA 3.836 3.836 4.007 -0.171 RESID 76 (K): C 178.149 178.149 178.767 -0.618 RESID 76 (K): CA 60.418 60.418 59.798 0.620 RESID 76 (K): CB 32.404 32.404 31.867 0.537 RESID 76 (K): H 8.363 8.363 8.147 0.216 RESID 77 (A): N 119.071 119.071 120.560 -1.489 RESID 77 (A): HA 4.072 4.072 4.134 -0.062 RESID 77 (A): C 180.429 180.429 178.930 1.499 RESID 77 (A): CA 54.838 54.838 54.931 -0.093 RESID 77 (A): CB 18.161 18.161 18.260 -0.099 RESID 77 (A): H 7.942 7.942 7.735 0.207 RESID 78 (K): N 120.160 120.160 118.513 1.647 RESID 78 (K): HA 3.981 3.981 4.074 -0.093 RESID 78 (K): C 177.947 177.947 178.990 -1.043 RESID 78 (K): CA 58.049 58.049 58.081 -0.032 RESID 78 (K): CB 31.330 31.330 32.472 -1.142 RESID 78 (K): H 7.489 7.489 7.387 0.102 RESID 79 (L): N 118.876 118.876 122.526 -3.650 RESID 79 (L): HA 4.040 4.040 4.110 -0.070 RESID 79 (L): C 180.288 180.288 177.688 2.600 RESID 79 (L): CA 58.127 58.127 57.765 0.362 RESID 79 (L): CB 41.742 41.742 42.094 -0.352 RESID 79 (L): H 8.132 8.132 8.511 -0.379 RESID 80 (V): N 118.811 118.811 118.285 0.526 RESID 80 (V): HA 3.729 3.729 3.543 0.186 RESID 80 (V): C 178.410 178.410 177.077 1.333 RESID 80 (V): CA 65.941 65.941 66.505 -0.564 RESID 80 (V): CB 31.971 31.971 31.501 0.470 RESID 80 (V): H 7.879 7.879 8.340 -0.461 RESID 81 (K): N 121.302 121.302 116.903 4.399 RESID 81 (K): HA 4.080 4.080 4.079 0.001 RESID 81 (K): C 179.478 179.478 178.213 1.265 RESID 81 (K): CA 58.974 58.974 58.401 0.573 RESID 81 (K): CB 32.512 32.512 32.233 0.279 RESID 81 (K): H 7.572 7.572 7.502 0.070 RESID 82 (I): N 117.470 117.470 119.079 -1.609 RESID 82 (I): HA 3.941 3.941 3.868 0.073 RESID 82 (I): C 177.493 177.493 177.309 0.184 RESID 82 (I): CA 63.654 63.654 63.253 0.401 RESID 82 (I): CB 38.346 38.346 38.457 -0.111 RESID 82 (I): H 8.151 8.151 7.501 0.650 RESID 83 (A): N 123.344 123.344 119.818 3.526 RESID 83 (A): HA 4.272 4.272 4.237 0.035 RESID 83 (A): C 179.129 179.129 178.153 0.976 RESID 83 (A): CA 53.934 53.934 53.672 0.262 RESID 83 (A): CB 18.724 18.724 20.106 -1.382 RESID 83 (A): H 7.857 7.857 8.035 -0.178 RESID 84 (G): N 105.945 105.945 105.737 0.208 RESID 84 (G): C 174.789 174.789 174.775 0.014 RESID 84 (G): CA 45.851 45.851 45.513 0.338 RESID 84 (G): H 8.013 8.013 8.093 -0.080 RESID 85 (L): N 120.804 120.804 120.889 -0.085 RESID 85 (L): HA 4.267 4.267 3.861 0.406 RESID 85 (L): C 177.621 177.621 177.657 -0.036 RESID 85 (L): CA 55.529 55.529 57.569 -2.040 RESID 85 (L): CB 42.407 42.407 40.741 1.666 RESID 85 (L): H 7.715 7.715 8.255 -0.540 RESID 86 (E): N 120.463 120.463 117.612 2.851 RESID 86 (E): HA 4.150 4.150 4.408 -0.258 RESID 86 (E): C 176.358 176.358 176.230 0.128 RESID 86 (E): CA 56.941 56.941 57.025 -0.084 RESID 86 (E): CB 30.177 30.177 30.620 -0.444 RESID 86 (E): H 8.207 8.207 8.235 -0.028 RESID 87 (H): N 119.416 119.416 117.909 1.507 RESID 87 (H): HA 4.611 4.611 4.799 -0.188 RESID 87 (H): C 174.995 174.995 172.973 2.022 RESID 87 (H): CA 56.093 56.093 55.005 1.088 RESID 87 (H): CB 30.318 30.318 32.428 -2.110 RESID 87 (H): H 8.203 8.203 7.668 0.535 N HA C CA CB H RESID 3 (T): -2.594 -0.118 -0.464 -0.310 0.354 -0.379 RESID 4 (A): 2.215 -0.363 0.972 0.860 -0.249 0.461 RESID 5 (A): -2.859 0.128 0.123 -1.213 0.095 -0.322 RESID 6 (L): 6.143 -0.715 0.319 1.549 -1.009 0.113 RESID 7 (T): 0.300 -0.036 -1.511 -0.406 1.401 -0.756 RESID 8 (I): -3.186 0.533 -1.847 -1.960 1.440 0.046 RESID 9 (Y): 0.230 0.337 1.401 0.630 -0.145 0.160 RESID 10 (T): -4.405 0.651 2.651 -0.618 2.055 0.416 RESID 11 (T): -7.856 -0.111 0.774 1.111 1.030 -1.033 RESID 12 (S): -1.592 -0.290 0.448 0.828 -0.285 0.360 RESID 13 (W): -1.819 -0.079 0.516 -0.883 0.743 -0.501 RESID 14 (C): 3.960 -0.240 2.127 1.223 0.830 -0.878 RESID 15 (G): 5.207 ----- 1.372 0.360 ----- 0.157 RESID 16 (Y): 7.421 -0.053 2.930 2.799 0.145 1.634 RESID 17 (C): 8.649 -0.277 0.011 1.994 1.205 2.031 RESID 18 (L): 0.952 -0.228 0.791 1.215 0.828 0.091 RESID 19 (R): -0.405 -0.107 0.274 2.007 1.043 0.357 RESID 20 (L): -0.644 0.178 0.136 0.720 -0.559 -0.445 RESID 21 (K): -0.608 -0.283 0.064 2.164 0.545 -0.041 RESID 22 (T): -1.224 -0.102 0.433 -0.324 0.498 0.356 RESID 23 (A): 1.204 0.213 1.289 -0.001 0.915 0.022 RESID 24 (L): 2.846 0.072 0.266 1.085 -1.627 0.504 RESID 25 (T): 2.068 0.071 1.478 0.347 0.101 0.579 RESID 26 (A): 2.535 -0.053 0.283 0.620 -0.247 -0.162 RESID 27 (N): 0.382 -0.229 -1.492 0.945 1.284 0.040 RESID 28 (R): 0.319 0.020 0.463 0.311 -0.678 0.332 RESID 29 (I): 1.546 -0.101 -0.033 0.145 -0.349 -0.325 RESID 30 (A): -0.239 -0.229 0.630 0.174 -0.146 -0.170 RESID 31 (Y): -4.846 0.124 -0.149 0.640 0.756 -0.203 RESID 32 (D): 1.097 -0.057 0.317 0.259 -1.438 -0.659 RESID 33 (E): 2.453 0.168 0.252 -0.117 -0.703 0.210 RESID 34 (V): 7.610 -0.401 -0.393 1.216 -0.883 0.347 RESID 35 (D): 1.781 0.104 2.120 -1.305 -0.374 -0.002 RESID 36 (I): 1.406 0.009 -0.773 0.358 -0.632 1.034 RESID 37 (E): 2.440 -0.018 -0.368 0.080 0.107 0.389 RESID 38 (H): -2.913 0.356 -0.899 -2.705 0.076 -0.256 RESID 39 (N): -0.945 0.033 -1.108 0.343 0.160 -0.718 RESID 40 (R): 0.540 0.327 0.821 -1.421 -0.314 0.332 RESID 41 (A): 1.572 0.067 1.887 0.502 -0.173 0.142 RESID 42 (A): 1.193 0.418 -0.012 -0.013 1.547 0.488 RESID 43 (A): 0.070 -0.208 0.262 1.148 -0.317 -0.281 RESID 44 (E): -2.765 -0.113 1.486 0.089 -0.312 -0.265 RESID 45 (F): 1.209 0.031 0.611 -0.272 -0.940 0.099 RESID 46 (V): 2.143 -0.592 0.826 1.493 -0.295 0.000 RESID 47 (G): -0.138 ----- 1.424 -0.181 ----- 0.075 RESID 48 (S): 2.809 -0.092 1.075 0.155 -1.179 0.610 RESID 49 (V): 0.990 0.256 0.968 0.533 -0.236 -0.205 RESID 50 (N): -0.108 0.285 -0.134 0.289 0.079 0.116 RESID 51 (G): 3.072 ----- 0.199 2.464 ----- -0.314 RESID 52 (G): -6.775 ----- 0.521 -0.845 ----- 0.627 RESID 53 (N): -0.157 -0.352 1.066 1.176 -0.798 -0.494 RESID 54 (R): 3.823 -0.239 -0.993 -2.099 -1.255 0.122 RESID 55 (T): 0.041 -0.449 -0.519 0.442 -1.292 -2.865 RESID 56 (V): -2.624 -0.397 -1.716 -0.316 1.643 -0.586 RESID 57 (P): ----- 0.243 1.218 -0.870 1.898 ----- RESID 58 (T): 3.153 0.129 -1.214 2.176 -0.293 -0.616 RESID 59 (V): 7.566 0.061 -1.023 0.933 0.931 0.647 RESID 60 (K): 0.084 0.026 -0.486 0.137 2.301 0.654 RESID 61 (F): 2.499 -0.189 0.368 -0.267 1.272 -0.524 RESID 62 (A): 0.344 0.056 -0.045 0.273 0.341 1.445 RESID 63 (D): -0.311 0.142 -0.470 -1.135 -1.076 -0.376 RESID 64 (G): 1.941 ----- -1.159 0.657 ----- 0.465 RESID 65 (S): 0.655 -0.175 0.137 0.150 0.606 -0.124 RESID 66 (T): -8.839 0.367 1.589 -1.097 1.204 0.019 RESID 67 (L): -8.314 0.095 -0.539 1.220 2.634 -0.047 RESID 68 (T): 1.605 0.423 -1.532 -0.093 -0.197 0.469 RESID 69 (N): 1.691 -0.065 -0.379 0.416 1.409 1.141 RESID 70 (P): ----- 0.185 0.987 1.095 -1.054 ----- RESID 71 (S): 2.685 -0.060 0.829 -0.057 -0.021 0.853 RESID 72 (A): -0.360 -0.324 0.363 0.883 0.432 0.547 RESID 73 (D): 0.366 -0.058 0.602 0.584 0.660 -0.477 RESID 74 (E): 2.402 -0.155 0.787 0.405 0.433 0.352 RESID 75 (V): 3.404 -0.296 -0.742 0.991 0.103 -0.347 RESID 76 (K): -1.725 -0.171 -0.618 0.620 0.537 0.216 RESID 77 (A): -1.489 -0.062 1.499 -0.093 -0.099 0.207 RESID 78 (K): 1.647 -0.093 -1.043 -0.032 -1.142 0.102 RESID 79 (L): -3.650 -0.070 2.600 0.362 -0.352 -0.379 RESID 80 (V): 0.526 0.186 1.333 -0.564 0.470 -0.461 RESID 81 (K): 4.399 0.001 1.265 0.573 0.279 0.070 RESID 82 (I): -1.609 0.073 0.184 0.401 -0.111 0.650 RESID 83 (A): 3.526 0.035 0.976 0.262 -1.382 -0.178 RESID 84 (G): 0.208 ----- 0.014 0.338 ----- -0.080 RESID 85 (L): -0.085 0.406 -0.036 -2.040 1.666 -0.540 RESID 86 (E): 2.851 -0.258 0.128 -0.084 -0.444 -0.028 RESID 87 (H): 1.507 -0.188 2.022 1.088 -2.110 0.535 DATA CS_STAT_INFO N RMS: 3.271 ppm Count: 83 Average Difference: -0.581 +/- 3.239 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 92 Average Difference: 0.004 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 1.069 ppm Count: 86 Average Difference: -0.338 +/- 1.020 ppm DATA CS_STAT_INFO CA RMS: 1.030 ppm Count: 86 Average Difference: -0.290 +/- 0.994 ppm DATA CS_STAT_INFO CB RMS: 0.969 ppm Count: 80 Average Difference: -0.149 +/- 0.964 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 83 Average Difference: -0.055 +/- 0.630 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.201 4.201 4.411 -0.210 RESID 2 (V): C 175.807 175.807 175.645 0.162 RESID 2 (V): CA 62.405 62.405 62.958 -0.553 RESID 2 (V): CB 32.771 32.771 32.430 0.341 RESID 3 (T): N 119.400 119.400 120.485 -1.085 RESID 3 (T): HA 4.264 4.264 4.404 -0.140 RESID 3 (T): C 173.768 173.768 174.193 -0.425 RESID 3 (T): CA 61.695 61.695 61.998 -0.303 RESID 3 (T): CB 69.866 69.866 69.313 0.553 RESID 3 (T): H 8.275 8.275 8.467 -0.192 RESID 4 (A): N 126.744 126.744 122.459 4.285 RESID 4 (A): HA 4.186 4.186 4.519 -0.333 RESID 4 (A): C 177.004 177.004 175.841 1.163 RESID 4 (A): CA 52.136 52.136 51.212 0.923 RESID 4 (A): CB 19.538 19.538 20.867 -1.329 RESID 4 (A): H 8.389 8.389 7.281 1.108 RESID 5 (A): N 123.625 123.625 126.481 -2.856 RESID 5 (A): HA 4.265 4.265 4.332 -0.067 RESID 5 (A): C 176.349 176.349 176.148 0.201 RESID 5 (A): CA 52.924 52.924 53.415 -0.491 RESID 5 (A): CB 19.433 19.433 20.118 -0.685 RESID 5 (A): H 8.401 8.401 8.677 -0.276 RESID 6 (L): N 116.180 116.180 109.677 6.503 RESID 6 (L): HA 4.619 4.619 5.311 -0.692 RESID 6 (L): C 175.053 175.053 174.609 0.444 RESID 6 (L): CA 54.302 54.302 53.455 0.847 RESID 6 (L): CB 44.422 44.422 44.914 -0.492 RESID 6 (L): H 7.503 7.503 7.529 -0.026 RESID 7 (T): N 119.912 119.912 117.900 2.012 RESID 7 (T): HA 4.919 4.919 4.845 0.074 RESID 7 (T): C 172.579 172.579 173.794 -1.215 RESID 7 (T): CA 61.651 61.651 61.589 0.062 RESID 7 (T): CB 70.791 70.791 69.883 0.908 RESID 7 (T): H 8.274 8.274 8.801 -0.527 RESID 8 (I): N 124.516 124.516 127.655 -3.139 RESID 8 (I): HA 4.657 4.657 4.326 0.331 RESID 8 (I): C 172.580 172.580 174.447 -1.867 RESID 8 (I): CA 59.183 59.183 60.886 -1.703 RESID 8 (I): CB 39.991 39.991 38.774 1.217 RESID 8 (I): H 9.057 9.057 9.099 -0.042 RESID 9 (Y): N 128.834 128.834 127.462 1.372 RESID 9 (Y): HA 5.431 5.431 5.577 -0.146 RESID 9 (Y): C 176.588 176.588 175.429 1.159 RESID 9 (Y): CA 57.313 57.313 56.142 1.171 RESID 9 (Y): CB 39.309 39.309 40.616 -1.307 RESID 9 (Y): H 9.251 9.251 9.172 0.079 RESID 10 (T): N 112.113 112.113 116.688 -4.575 RESID 10 (T): HA 5.199 5.199 4.561 0.638 RESID 10 (T): C 175.024 175.024 172.606 2.418 RESID 10 (T): CA 59.817 59.817 60.993 -1.176 RESID 10 (T): CB 72.322 72.322 69.819 2.503 RESID 10 (T): H 8.775 8.775 8.438 0.337 RESID 11 (T): N 104.134 104.134 116.408 -12.274 RESID 11 (T): HA 4.571 4.571 4.782 -0.211 RESID 11 (T): C 176.138 176.138 175.548 0.590 RESID 11 (T): CA 60.910 60.910 59.932 0.978 RESID 11 (T): CB 72.028 72.028 70.980 1.048 RESID 11 (T): H 7.089 7.089 7.791 -0.702 RESID 12 (S): N 115.485 115.485 118.518 -3.033 RESID 12 (S): HA 4.072 4.072 4.234 -0.162 RESID 12 (S): C 175.207 175.207 175.406 -0.199 RESID 12 (S): CA 61.033 61.033 62.167 -1.134 RESID 12 (S): CB 63.240 63.240 63.212 0.028 RESID 12 (S): H 9.215 9.215 8.787 0.428 RESID 13 (W): N 116.393 116.393 116.157 0.236 RESID 13 (W): HA 4.761 4.761 4.583 0.178 RESID 13 (W): C 175.922 175.922 175.124 0.798 RESID 13 (W): CA 54.108 54.108 55.157 -1.049 RESID 13 (W): CB 29.773 29.773 28.352 1.421 RESID 13 (W): H 6.934 6.934 7.520 -0.586 RESID 14 (C): N 125.897 125.897 122.222 3.675 RESID 14 (C): HA 4.230 4.230 4.460 -0.230 RESID 14 (C): C 178.318 178.318 176.516 1.802 RESID 14 (C): CA 60.580 60.580 60.491 0.089 RESID 14 (C): CB 30.472 30.472 27.117 3.355 RESID 14 (C): H 6.254 6.254 7.440 -1.186 RESID 15 (G): N 119.671 119.671 112.988 6.683 RESID 15 (G): C 176.991 176.991 175.145 1.846 RESID 15 (G): CA 47.401 47.401 46.845 0.556 RESID 15 (G): H 9.023 9.023 8.818 0.205 RESID 16 (Y): N 127.153 127.153 119.182 7.971 RESID 16 (Y): HA 4.251 4.251 4.640 -0.389 RESID 16 (Y): C 180.600 180.600 177.101 3.499 RESID 16 (Y): CA 61.912 61.912 57.423 4.489 RESID 16 (Y): CB 37.749 37.749 37.480 0.270 RESID 16 (Y): H 9.567 9.567 7.616 1.951 RESID 17 (C): N 127.724 127.724 119.430 8.294 RESID 17 (C): HA 3.796 3.796 3.997 -0.201 RESID 17 (C): C 176.170 176.170 176.656 -0.486 RESID 17 (C): CA 64.998 64.998 62.971 2.027 RESID 17 (C): CB 28.616 28.616 27.053 1.563 RESID 17 (C): H 9.819 9.819 7.937 1.882 RESID 18 (L): N 120.018 120.018 119.936 0.082 RESID 18 (L): HA 3.956 3.956 4.131 -0.175 RESID 18 (L): C 179.462 179.462 178.855 0.607 RESID 18 (L): CA 58.651 58.651 57.452 1.199 RESID 18 (L): CB 41.547 41.547 41.319 0.228 RESID 18 (L): H 7.780 7.780 7.873 -0.093 RESID 19 (R): N 119.445 119.445 119.374 0.071 RESID 19 (R): HA 3.996 3.996 4.052 -0.056 RESID 19 (R): C 179.106 179.106 178.811 0.295 RESID 19 (R): CA 60.002 60.002 58.428 1.574 RESID 19 (R): CB 30.420 30.420 29.399 1.021 RESID 19 (R): H 8.115 8.115 8.034 0.081 RESID 20 (L): N 120.995 120.995 121.384 -0.389 RESID 20 (L): HA 4.304 4.304 4.059 0.245 RESID 20 (L): C 178.174 178.174 178.219 -0.045 RESID 20 (L): CA 57.978 57.978 57.652 0.326 RESID 20 (L): CB 40.945 40.945 41.571 -0.626 RESID 20 (L): H 7.999 7.999 8.522 -0.523 RESID 21 (K): N 118.260 118.260 118.716 -0.456 RESID 21 (K): HA 3.338 3.338 3.796 -0.458 RESID 21 (K): C 179.192 179.192 179.433 -0.241 RESID 21 (K): CA 61.415 61.415 59.096 2.319 RESID 21 (K): CB 31.791 31.791 31.305 0.486 RESID 21 (K): H 8.106 8.106 7.899 0.207 RESID 22 (T): N 115.320 115.320 116.375 -1.055 RESID 22 (T): HA 3.906 3.906 3.993 -0.087 RESID 22 (T): C 176.569 176.569 176.231 0.338 RESID 22 (T): CA 66.851 66.851 66.814 0.037 RESID 22 (T): CB 68.873 68.873 68.400 0.474 RESID 22 (T): H 8.157 8.157 8.220 -0.063 RESID 23 (A): N 125.271 125.271 124.109 1.162 RESID 23 (A): HA 4.304 4.304 4.089 0.215 RESID 23 (A): C 181.072 181.072 179.838 1.234 RESID 23 (A): CA 55.083 55.083 55.148 -0.064 RESID 23 (A): CB 19.095 19.095 18.105 0.990 RESID 23 (A): H 7.956 7.956 7.797 0.159 RESID 24 (L): N 120.236 120.236 117.368 2.868 RESID 24 (L): HA 4.028 4.028 3.992 0.036 RESID 24 (L): C 179.677 179.677 179.342 0.335 RESID 24 (L): CA 58.881 58.881 57.585 1.296 RESID 24 (L): CB 40.004 40.004 41.569 -1.565 RESID 24 (L): H 8.943 8.943 8.116 0.827 RESID 25 (T): N 118.461 118.461 115.907 2.554 RESID 25 (T): HA 4.211 4.211 4.154 0.057 RESID 25 (T): C 178.558 178.558 176.517 2.041 RESID 25 (T): CA 67.151 67.151 66.665 0.486 RESID 25 (T): CB 68.653 68.653 68.589 0.064 RESID 25 (T): H 8.573 8.573 8.177 0.396 RESID 26 (A): N 126.132 126.132 123.452 2.680 RESID 26 (A): HA 4.189 4.189 4.122 0.067 RESID 26 (A): C 178.576 178.576 178.958 -0.382 RESID 26 (A): CA 55.161 55.161 54.842 0.319 RESID 26 (A): CB 17.902 17.902 18.440 -0.538 RESID 26 (A): H 8.356 8.356 8.175 0.181 RESID 27 (N): N 114.678 114.678 113.979 0.699 RESID 27 (N): HA 4.685 4.685 4.670 0.015 RESID 27 (N): C 172.743 172.743 175.171 -2.428 RESID 27 (N): CA 53.767 53.767 53.262 0.505 RESID 27 (N): CB 40.638 40.638 39.388 1.250 RESID 27 (N): H 7.473 7.473 7.705 -0.232 RESID 28 (R): N 115.726 115.726 115.197 0.529 RESID 28 (R): HA 3.950 3.950 3.956 -0.006 RESID 28 (R): C 175.079 175.079 174.656 0.423 RESID 28 (R): CA 57.092 57.092 56.593 0.499 RESID 28 (R): CB 26.396 26.396 27.375 -0.980 RESID 28 (R): H 8.164 8.164 7.615 0.549 RESID 29 (I): N 121.060 121.060 120.162 0.898 RESID 29 (I): HA 4.104 4.104 4.261 -0.157 RESID 29 (I): C 175.053 175.053 175.529 -0.476 RESID 29 (I): CA 60.615 60.615 59.958 0.657 RESID 29 (I): CB 38.596 38.596 39.297 -0.702 RESID 29 (I): H 8.026 8.026 8.276 -0.250 RESID 30 (A): N 131.170 131.170 131.492 -0.322 RESID 30 (A): HA 4.180 4.180 4.470 -0.290 RESID 30 (A): C 176.389 176.389 175.911 0.478 RESID 30 (A): CA 51.873 51.873 51.619 0.254 RESID 30 (A): CB 19.603 19.603 18.897 0.706 RESID 30 (A): H 8.330 8.330 8.453 -0.123 RESID 31 (Y): N 114.343 114.343 121.074 -6.731 RESID 31 (Y): HA 5.083 5.083 5.088 -0.005 RESID 31 (Y): C 173.462 173.462 174.047 -0.585 RESID 31 (Y): CA 55.514 55.514 54.863 0.651 RESID 31 (Y): CB 41.073 41.073 40.286 0.787 RESID 31 (Y): H 7.532 7.532 7.564 -0.032 RESID 32 (D): N 121.053 121.053 121.233 -0.180 RESID 32 (D): HA 4.929 4.929 4.881 0.048 RESID 32 (D): C 174.554 174.554 174.735 -0.181 RESID 32 (D): CA 52.945 52.945 52.317 0.628 RESID 32 (D): CB 42.657 42.657 43.923 -1.266 RESID 32 (D): H 8.475 8.475 8.906 -0.431 RESID 33 (E): N 125.205 125.205 122.535 2.670 RESID 33 (E): HA 5.169 5.169 4.925 0.244 RESID 33 (E): C 175.104 175.104 174.611 0.493 RESID 33 (E): CA 54.565 54.565 54.581 -0.016 RESID 33 (E): CB 32.354 32.354 32.757 -0.403 RESID 33 (E): H 8.856 8.856 8.446 0.410 RESID 34 (V): N 128.952 128.952 123.228 5.724 RESID 34 (V): HA 4.039 4.039 4.409 -0.370 RESID 34 (V): C 173.527 173.527 173.730 -0.203 RESID 34 (V): CA 61.477 61.477 60.197 1.280 RESID 34 (V): CB 34.258 34.258 35.994 -1.736 RESID 34 (V): H 8.765 8.765 8.856 -0.091 RESID 35 (D): N 127.285 127.285 127.101 0.184 RESID 35 (D): HA 4.971 4.971 5.131 -0.160 RESID 35 (D): C 179.431 179.431 177.468 1.963 RESID 35 (D): CA 52.699 52.699 53.416 -0.717 RESID 35 (D): CB 41.969 41.969 41.885 0.084 RESID 35 (D): H 8.406 8.406 8.389 0.017 RESID 36 (I): N 120.558 120.558 115.198 5.360 RESID 36 (I): HA 4.344 4.344 4.323 0.021 RESID 36 (I): C 177.085 177.085 176.748 0.337 RESID 36 (I): CA 63.818 63.818 62.976 0.842 RESID 36 (I): CB 37.927 37.927 38.151 -0.224 RESID 36 (I): H 9.093 9.093 8.291 0.802 RESID 37 (E): N 121.671 121.671 118.895 2.776 RESID 37 (E): HA 4.150 4.150 4.098 0.052 RESID 37 (E): C 177.162 177.162 177.643 -0.481 RESID 37 (E): CA 58.350 58.350 58.781 -0.431 RESID 37 (E): CB 29.170 29.170 29.311 -0.140 RESID 37 (E): H 8.803 8.803 8.242 0.561 RESID 38 (H): N 114.690 114.690 119.630 -4.940 RESID 38 (H): HA 4.873 4.873 4.503 0.370 RESID 38 (H): C 174.121 174.121 175.339 -1.218 RESID 38 (H): CA 55.160 55.160 57.880 -2.720 RESID 38 (H): CB 30.938 30.938 30.924 0.014 RESID 38 (H): H 7.718 7.718 8.009 -0.291 RESID 39 (N): N 118.085 118.085 118.508 -0.423 RESID 39 (N): HA 4.904 4.904 4.719 0.185 RESID 39 (N): C 173.612 173.612 175.230 -1.618 RESID 39 (N): CA 52.688 52.688 52.218 0.470 RESID 39 (N): CB 39.540 39.540 38.163 1.377 RESID 39 (N): H 7.100 7.100 7.762 -0.662 RESID 40 (R): N 126.810 126.810 127.559 -0.749 RESID 40 (R): HA 4.150 4.150 3.855 0.295 RESID 40 (R): C 178.335 178.335 177.559 0.776 RESID 40 (R): CA 59.428 59.428 60.649 -1.221 RESID 40 (R): CB 29.936 29.936 30.323 -0.387 RESID 40 (R): H 8.781 8.781 7.917 0.864 RESID 41 (A): N 122.220 122.220 121.164 1.056 RESID 41 (A): HA 4.215 4.215 4.122 0.093 RESID 41 (A): C 181.210 181.210 179.088 2.122 RESID 41 (A): CA 55.061 55.061 54.656 0.405 RESID 41 (A): CB 17.757 17.757 17.747 0.010 RESID 41 (A): H 8.463 8.463 8.484 -0.021 RESID 42 (A): N 122.574 122.574 121.326 1.248 RESID 42 (A): HA 4.237 4.237 3.966 0.271 RESID 42 (A): C 178.954 178.954 179.308 -0.354 RESID 42 (A): CA 54.451 54.451 54.066 0.385 RESID 42 (A): CB 19.739 19.739 18.054 1.685 RESID 42 (A): H 7.991 7.991 7.851 0.140 RESID 43 (A): N 121.066 121.066 121.285 -0.219 RESID 43 (A): HA 3.808 3.808 3.933 -0.125 RESID 43 (A): C 180.048 180.048 179.440 0.608 RESID 43 (A): CA 56.153 56.153 55.089 1.064 RESID 43 (A): CB 17.981 17.981 18.298 -0.317 RESID 43 (A): H 8.138 8.138 8.428 -0.290 RESID 44 (E): N 117.302 117.302 120.085 -2.783 RESID 44 (E): HA 3.957 3.957 4.044 -0.087 RESID 44 (E): C 179.671 179.671 178.431 1.240 RESID 44 (E): CA 58.957 58.957 59.149 -0.192 RESID 44 (E): CB 29.128 29.128 29.381 -0.253 RESID 44 (E): H 8.232 8.232 8.175 0.057 RESID 45 (F): N 122.365 122.365 120.495 1.870 RESID 45 (F): HA 4.232 4.232 4.068 0.164 RESID 45 (F): C 178.049 178.049 177.332 0.717 RESID 45 (F): CA 61.160 61.160 61.671 -0.511 RESID 45 (F): CB 38.182 38.182 39.061 -0.879 RESID 45 (F): H 8.084 8.084 7.964 0.120 RESID 46 (V): N 120.108 120.108 116.930 3.178 RESID 46 (V): HA 2.938 2.938 3.517 -0.579 RESID 46 (V): C 178.854 178.854 177.481 1.373 RESID 46 (V): CA 67.122 67.122 65.035 2.087 RESID 46 (V): CB 31.127 31.127 31.787 -0.660 RESID 46 (V): H 8.324 8.324 8.253 0.071 RESID 47 (G): N 106.139 106.139 105.921 0.218 RESID 47 (G): C 176.669 176.669 174.966 1.703 RESID 47 (G): CA 46.679 46.679 46.336 0.343 RESID 47 (G): H 8.135 8.135 7.943 0.192 RESID 48 (S): N 118.815 118.815 115.683 3.132 RESID 48 (S): HA 4.197 4.197 4.397 -0.200 RESID 48 (S): C 176.535 176.535 175.538 0.997 RESID 48 (S): CA 61.406 61.406 60.271 1.135 RESID 48 (S): CB 62.702 62.702 64.033 -1.331 RESID 48 (S): H 8.007 8.007 7.454 0.553 RESID 49 (V): N 115.282 115.282 114.746 0.536 RESID 49 (V): HA 4.318 4.318 4.092 0.226 RESID 49 (V): C 175.840 175.840 174.878 0.962 RESID 49 (V): CA 62.180 62.180 61.325 0.855 RESID 49 (V): CB 31.266 31.266 31.409 -0.143 RESID 49 (V): H 7.032 7.032 7.077 -0.045 RESID 50 (N): N 119.756 119.756 119.605 0.151 RESID 50 (N): HA 5.109 5.109 4.774 0.335 RESID 50 (N): C 176.413 176.413 176.084 0.329 RESID 50 (N): CA 53.474 53.474 53.531 -0.057 RESID 50 (N): CB 40.662 40.662 40.317 0.345 RESID 50 (N): H 7.365 7.365 7.324 0.041 RESID 51 (G): N 110.461 110.461 107.081 3.380 RESID 51 (G): C 174.958 174.958 174.719 0.239 RESID 51 (G): CA 47.509 47.509 44.820 2.689 RESID 51 (G): H 8.534 8.534 8.787 -0.253 RESID 52 (G): N 106.648 106.648 114.649 -8.001 RESID 52 (G): C 174.101 174.101 173.823 0.278 RESID 52 (G): CA 44.416 44.416 45.548 -1.132 RESID 52 (G): H 8.819 8.819 8.105 0.714 RESID 53 (N): N 119.237 119.237 119.635 -0.398 RESID 53 (N): HA 4.730 4.730 4.895 -0.165 RESID 53 (N): C 174.758 174.758 173.779 0.979 RESID 53 (N): CA 52.637 52.637 51.832 0.805 RESID 53 (N): CB 40.147 40.147 40.736 -0.589 RESID 53 (N): H 7.337 7.337 8.026 -0.689 RESID 54 (R): N 124.880 124.880 121.039 3.841 RESID 54 (R): HA 4.113 4.113 4.673 -0.560 RESID 54 (R): C 174.761 174.761 175.440 -0.679 RESID 54 (R): CA 55.176 55.176 56.395 -1.219 RESID 54 (R): CB 27.519 27.519 28.748 -1.230 RESID 54 (R): H 8.773 8.773 8.562 0.211 RESID 55 (T): N 117.868 117.868 118.266 -0.398 RESID 55 (T): HA 4.000 4.000 4.715 -0.715 RESID 55 (T): C 172.262 172.262 173.285 -1.023 RESID 55 (T): CA 63.305 63.305 62.598 0.707 RESID 55 (T): CB 69.241 69.241 70.217 -0.976 RESID 55 (T): H 6.979 6.979 9.857 -2.878 RESID 56 (V): N 117.571 117.571 119.662 -2.091 RESID 56 (V): HA 4.650 4.650 4.807 -0.157 RESID 56 (V): C 172.088 172.088 173.690 -1.602 RESID 56 (V): CA 57.163 57.163 58.537 -1.374 RESID 56 (V): CB 33.933 33.933 32.943 0.990 RESID 56 (V): H 8.042 8.042 8.398 -0.356 RESID 57 (P): HA 5.318 5.318 5.050 0.268 RESID 57 (P): C 177.528 177.528 176.422 1.106 RESID 57 (P): CA 61.782 61.782 62.883 -1.101 RESID 57 (P): CB 34.335 34.335 32.385 1.950 RESID 58 (T): N 121.164 121.164 116.544 4.620 RESID 58 (T): HA 5.042 5.042 5.027 0.015 RESID 58 (T): C 172.430 172.430 173.623 -1.193 RESID 58 (T): CA 63.593 63.593 61.651 1.942 RESID 58 (T): CB 71.690 71.690 72.611 -0.921 RESID 58 (T): H 8.288 8.288 8.657 -0.369 RESID 59 (V): N 127.110 127.110 118.696 8.414 RESID 59 (V): HA 4.928 4.928 5.045 -0.117 RESID 59 (V): C 173.138 173.138 174.156 -1.018 RESID 59 (V): CA 60.487 60.487 59.457 1.030 RESID 59 (V): CB 33.914 33.914 33.331 0.583 RESID 59 (V): H 9.379 9.379 8.444 0.935 RESID 60 (K): N 126.644 126.644 126.046 0.598 RESID 60 (K): HA 5.361 5.361 5.243 0.118 RESID 60 (K): C 175.442 175.442 175.687 -0.245 RESID 60 (K): CA 54.646 54.646 54.699 -0.053 RESID 60 (K): CB 37.493 37.493 35.483 2.010 RESID 60 (K): H 9.285 9.285 8.655 0.630 RESID 61 (F): N 126.808 126.808 123.734 3.074 RESID 61 (F): HA 4.732 4.732 5.055 -0.323 RESID 61 (F): C 178.125 178.125 177.707 0.418 RESID 61 (F): CA 58.056 58.056 57.646 0.410 RESID 61 (F): CB 41.219 41.219 40.282 0.937 RESID 61 (F): H 9.044 9.044 9.376 -0.332 RESID 62 (A): N 123.447 123.447 123.339 0.108 RESID 62 (A): HA 4.147 4.147 4.096 0.051 RESID 62 (A): C 177.730 177.730 177.784 -0.054 RESID 62 (A): CA 54.923 54.923 54.874 0.049 RESID 62 (A): CB 19.249 19.249 18.433 0.816 RESID 62 (A): H 9.788 9.788 8.441 1.347 RESID 63 (D): N 113.469 113.469 115.430 -1.961 RESID 63 (D): HA 4.580 4.580 4.558 0.022 RESID 63 (D): C 177.033 177.033 177.477 -0.444 RESID 63 (D): CA 53.116 53.116 53.717 -0.601 RESID 63 (D): CB 40.037 40.037 40.335 -0.298 RESID 63 (D): H 7.663 7.663 7.959 -0.296 RESID 64 (G): N 109.384 109.384 108.272 1.112 RESID 64 (G): C 173.663 173.663 174.151 -0.488 RESID 64 (G): CA 45.324 45.324 45.087 0.237 RESID 64 (G): H 8.362 8.362 7.973 0.389 RESID 65 (S): N 117.882 117.882 116.491 1.391 RESID 65 (S): HA 4.562 4.562 4.866 -0.304 RESID 65 (S): C 173.569 173.569 173.593 -0.024 RESID 65 (S): CA 58.949 58.949 56.955 1.994 RESID 65 (S): CB 64.638 64.638 64.964 -0.326 RESID 65 (S): H 8.283 8.283 8.510 -0.227 RESID 66 (T): N 106.791 106.791 115.410 -8.619 RESID 66 (T): HA 6.288 6.288 5.841 0.447 RESID 66 (T): C 175.785 175.785 174.239 1.546 RESID 66 (T): CA 59.427 59.427 59.742 -0.315 RESID 66 (T): CB 72.988 72.988 71.649 1.339 RESID 66 (T): H 8.226 8.226 8.216 0.010 RESID 67 (L): N 117.788 117.788 123.556 -5.768 RESID 67 (L): HA 4.849 4.849 4.840 0.009 RESID 67 (L): C 175.963 175.963 176.357 -0.394 RESID 67 (L): CA 54.683 54.683 53.685 0.998 RESID 67 (L): CB 47.334 47.334 45.721 1.613 RESID 67 (L): H 8.773 8.773 8.583 0.190 RESID 68 (T): N 120.907 120.907 119.341 1.566 RESID 68 (T): HA 4.564 4.564 4.199 0.365 RESID 68 (T): C 173.237 173.237 174.615 -1.378 RESID 68 (T): CA 62.985 62.985 62.943 0.042 RESID 68 (T): CB 69.060 69.060 69.453 -0.393 RESID 68 (T): H 9.171 9.171 8.638 0.533 RESID 69 (N): N 123.642 123.642 122.214 1.428 RESID 69 (N): HA 4.260 4.260 4.369 -0.109 RESID 69 (N): C 173.221 173.221 173.367 -0.146 RESID 69 (N): CA 53.660 53.660 52.778 0.882 RESID 69 (N): CB 38.251 38.251 37.303 0.948 RESID 69 (N): H 9.288 9.288 8.211 1.077 RESID 70 (P): HA 4.814 4.814 4.719 0.095 RESID 70 (P): C 176.468 176.468 176.134 0.334 RESID 70 (P): CA 62.766 62.766 61.996 0.770 RESID 70 (P): CB 32.409 32.409 33.255 -0.846 RESID 71 (S): N 114.367 114.367 117.487 -3.120 RESID 71 (S): HA 4.623 4.623 4.429 0.194 RESID 71 (S): C 176.365 176.365 175.977 0.388 RESID 71 (S): CA 56.490 56.490 57.908 -1.418 RESID 71 (S): CB 65.746 65.746 63.976 1.770 RESID 71 (S): H 8.746 8.746 9.061 -0.315 RESID 72 (A): N 123.713 123.713 125.040 -1.327 RESID 72 (A): HA 3.761 3.761 4.001 -0.240 RESID 72 (A): C 179.541 179.541 179.284 0.257 RESID 72 (A): CA 55.904 55.904 55.234 0.670 RESID 72 (A): CB 17.982 17.982 17.988 -0.006 RESID 72 (A): H 9.318 9.318 8.750 0.568 RESID 73 (D): N 116.546 116.546 118.076 -1.530 RESID 73 (D): HA 4.334 4.334 4.416 -0.082 RESID 73 (D): C 179.269 179.269 178.741 0.528 RESID 73 (D): CA 57.578 57.578 57.583 -0.005 RESID 73 (D): CB 40.305 40.305 40.264 0.042 RESID 73 (D): H 8.247 8.247 8.785 -0.538 RESID 74 (E): N 122.270 122.270 119.838 2.432 RESID 74 (E): HA 4.015 4.015 4.101 -0.086 RESID 74 (E): C 180.037 180.037 179.152 0.885 RESID 74 (E): CA 59.188 59.188 59.170 0.018 RESID 74 (E): CB 30.031 30.031 29.580 0.451 RESID 74 (E): H 7.879 7.879 7.576 0.303 RESID 75 (V): N 120.570 120.570 117.150 3.420 RESID 75 (V): HA 3.677 3.677 3.973 -0.296 RESID 75 (V): C 177.019 177.019 177.584 -0.565 RESID 75 (V): CA 67.228 67.228 66.348 0.880 RESID 75 (V): CB 31.233 31.233 31.132 0.101 RESID 75 (V): H 7.954 7.954 8.214 -0.260 RESID 76 (K): N 118.912 118.912 120.929 -2.017 RESID 76 (K): HA 3.836 3.836 3.971 -0.135 RESID 76 (K): C 178.149 178.149 178.791 -0.642 RESID 76 (K): CA 60.418 60.418 59.883 0.535 RESID 76 (K): CB 32.404 32.404 31.984 0.420 RESID 76 (K): H 8.363 8.363 7.786 0.577 RESID 77 (A): N 119.071 119.071 120.260 -1.189 RESID 77 (A): HA 4.072 4.072 3.947 0.125 RESID 77 (A): C 180.429 180.429 179.009 1.420 RESID 77 (A): CA 54.838 54.838 55.455 -0.616 RESID 77 (A): CB 18.161 18.161 18.427 -0.266 RESID 77 (A): H 7.942 7.942 8.065 -0.123 RESID 78 (K): N 120.160 120.160 118.342 1.818 RESID 78 (K): HA 3.981 3.981 4.055 -0.074 RESID 78 (K): C 177.947 177.947 178.513 -0.566 RESID 78 (K): CA 58.049 58.049 58.270 -0.221 RESID 78 (K): CB 31.330 31.330 32.250 -0.920 RESID 78 (K): H 7.489 7.489 7.210 0.279 RESID 79 (L): N 118.876 118.876 121.443 -2.567 RESID 79 (L): HA 4.040 4.040 4.126 -0.086 RESID 79 (L): C 180.288 180.288 178.433 1.855 RESID 79 (L): CA 58.127 58.127 57.716 0.411 RESID 79 (L): CB 41.742 41.742 41.948 -0.206 RESID 79 (L): H 8.132 8.132 8.343 -0.211 RESID 80 (V): N 118.811 118.811 118.965 -0.154 RESID 80 (V): HA 3.729 3.729 3.586 0.143 RESID 80 (V): C 178.410 178.410 177.017 1.393 RESID 80 (V): CA 65.941 65.941 66.792 -0.851 RESID 80 (V): CB 31.971 31.971 31.691 0.281 RESID 80 (V): H 7.879 7.879 8.402 -0.523 RESID 81 (K): N 121.302 121.302 117.108 4.194 RESID 81 (K): HA 4.080 4.080 4.064 0.016 RESID 81 (K): C 179.478 179.478 178.536 0.942 RESID 81 (K): CA 58.974 58.974 58.603 0.371 RESID 81 (K): CB 32.512 32.512 32.222 0.290 RESID 81 (K): H 7.572 7.572 7.508 0.064 RESID 82 (I): N 117.470 117.470 119.416 -1.946 RESID 82 (I): HA 3.941 3.941 3.869 0.072 RESID 82 (I): C 177.493 177.493 177.323 0.170 RESID 82 (I): CA 63.654 63.654 63.606 0.048 RESID 82 (I): CB 38.346 38.346 38.094 0.252 RESID 82 (I): H 8.151 8.151 7.485 0.666 RESID 83 (A): N 123.344 123.344 119.908 3.436 RESID 83 (A): HA 4.272 4.272 4.367 -0.095 RESID 83 (A): C 179.129 179.129 178.249 0.880 RESID 83 (A): CA 53.934 53.934 52.970 0.964 RESID 83 (A): CB 18.724 18.724 20.076 -1.352 RESID 83 (A): H 7.857 7.857 7.728 0.129 RESID 84 (G): N 105.945 105.945 105.683 0.262 RESID 84 (G): C 174.789 174.789 174.117 0.672 RESID 84 (G): CA 45.851 45.851 44.623 1.228 RESID 84 (G): H 8.013 8.013 8.045 -0.032 RESID 85 (L): N 120.804 120.804 119.563 1.241 RESID 85 (L): HA 4.267 4.267 3.878 0.389 RESID 85 (L): C 177.621 177.621 176.146 1.475 RESID 85 (L): CA 55.529 55.529 57.182 -1.653 RESID 85 (L): CB 42.407 42.407 41.297 1.110 RESID 85 (L): H 7.715 7.715 8.366 -0.651 RESID 86 (E): N 120.463 120.463 118.912 1.551 RESID 86 (E): HA 4.150 4.150 4.622 -0.472 RESID 86 (E): C 176.358 176.358 175.512 0.846 RESID 86 (E): CA 56.941 56.941 54.932 2.009 RESID 86 (E): CB 30.177 30.177 30.312 -0.135 RESID 86 (E): H 8.207 8.207 8.063 0.144 RESID 87 (H): N 119.416 119.416 119.958 -0.542 RESID 87 (H): HA 4.611 4.611 4.276 0.335 RESID 87 (H): C 174.995 174.995 174.499 0.496 RESID 87 (H): CA 56.093 56.093 56.182 -0.089 RESID 87 (H): CB 30.318 30.318 29.448 0.870 RESID 87 (H): H 8.203 8.203 8.796 -0.593 N HA C CA CB H RESID 3 (T): -1.085 -0.140 -0.425 -0.303 0.553 -0.192 RESID 4 (A): 4.285 -0.333 1.163 0.923 -1.329 1.108 RESID 5 (A): -2.856 -0.067 0.201 -0.491 -0.685 -0.276 RESID 6 (L): 6.503 -0.692 0.444 0.847 -0.492 -0.026 RESID 7 (T): 2.012 0.074 -1.215 0.062 0.908 -0.527 RESID 8 (I): -3.139 0.331 -1.867 -1.703 1.217 -0.042 RESID 9 (Y): 1.372 -0.146 1.159 1.171 -1.307 0.079 RESID 10 (T): -4.575 0.638 2.418 -1.176 2.503 0.337 RESID 11 (T): -12.274 -0.211 0.590 0.978 1.048 -0.702 RESID 12 (S): -3.033 -0.162 -0.199 -1.134 0.028 0.428 RESID 13 (W): 0.236 0.178 0.798 -1.049 1.421 -0.586 RESID 14 (C): 3.675 -0.230 1.802 0.089 3.355 -1.186 RESID 15 (G): 6.683 ----- 1.846 0.556 ----- 0.205 RESID 16 (Y): 7.971 -0.389 3.499 4.489 0.270 1.951 RESID 17 (C): 8.294 -0.201 -0.486 2.027 1.563 1.882 RESID 18 (L): 0.082 -0.175 0.607 1.199 0.228 -0.093 RESID 19 (R): 0.071 -0.056 0.295 1.574 1.021 0.081 RESID 20 (L): -0.389 0.245 -0.045 0.326 -0.626 -0.523 RESID 21 (K): -0.456 -0.458 -0.241 2.319 0.486 0.207 RESID 22 (T): -1.055 -0.087 0.338 0.037 0.474 -0.063 RESID 23 (A): 1.162 0.215 1.234 -0.064 0.990 0.159 RESID 24 (L): 2.868 0.036 0.335 1.296 -1.565 0.827 RESID 25 (T): 2.554 0.057 2.041 0.486 0.064 0.396 RESID 26 (A): 2.680 0.067 -0.382 0.319 -0.538 0.181 RESID 27 (N): 0.699 0.015 -2.428 0.505 1.250 -0.232 RESID 28 (R): 0.529 -0.006 0.423 0.499 -0.980 0.549 RESID 29 (I): 0.898 -0.157 -0.476 0.657 -0.702 -0.250 RESID 30 (A): -0.322 -0.290 0.478 0.254 0.706 -0.123 RESID 31 (Y): -6.731 -0.005 -0.585 0.651 0.787 -0.032 RESID 32 (D): -0.180 0.048 -0.181 0.628 -1.266 -0.431 RESID 33 (E): 2.670 0.244 0.493 -0.016 -0.403 0.410 RESID 34 (V): 5.724 -0.370 -0.203 1.280 -1.736 -0.091 RESID 35 (D): 0.184 -0.160 1.963 -0.717 0.084 0.017 RESID 36 (I): 5.360 0.021 0.337 0.842 -0.224 0.802 RESID 37 (E): 2.776 0.052 -0.481 -0.431 -0.140 0.561 RESID 38 (H): -4.940 0.370 -1.218 -2.720 0.014 -0.291 RESID 39 (N): -0.423 0.185 -1.618 0.470 1.377 -0.662 RESID 40 (R): -0.749 0.295 0.776 -1.221 -0.387 0.864 RESID 41 (A): 1.056 0.093 2.122 0.405 0.010 -0.021 RESID 42 (A): 1.248 0.271 -0.354 0.385 1.685 0.140 RESID 43 (A): -0.219 -0.125 0.608 1.064 -0.317 -0.290 RESID 44 (E): -2.783 -0.087 1.240 -0.192 -0.253 0.057 RESID 45 (F): 1.870 0.164 0.717 -0.511 -0.879 0.120 RESID 46 (V): 3.178 -0.579 1.373 2.087 -0.660 0.071 RESID 47 (G): 0.218 ----- 1.703 0.343 ----- 0.192 RESID 48 (S): 3.132 -0.200 0.997 1.135 -1.331 0.553 RESID 49 (V): 0.536 0.226 0.962 0.855 -0.143 -0.045 RESID 50 (N): 0.151 0.335 0.329 -0.057 0.345 0.041 RESID 51 (G): 3.380 ----- 0.239 2.689 ----- -0.253 RESID 52 (G): -8.001 ----- 0.278 -1.132 ----- 0.714 RESID 53 (N): -0.398 -0.165 0.979 0.805 -0.589 -0.689 RESID 54 (R): 3.841 -0.560 -0.679 -1.219 -1.230 0.211 RESID 55 (T): -0.398 -0.715 -1.023 0.707 -0.976 -2.878 RESID 56 (V): -2.091 -0.157 -1.602 -1.374 0.990 -0.356 RESID 57 (P): ----- 0.268 1.106 -1.101 1.950 ----- RESID 58 (T): 4.620 0.015 -1.193 1.942 -0.921 -0.369 RESID 59 (V): 8.414 -0.117 -1.018 1.030 0.583 0.935 RESID 60 (K): 0.598 0.118 -0.245 -0.053 2.010 0.630 RESID 61 (F): 3.074 -0.323 0.418 0.410 0.937 -0.332 RESID 62 (A): 0.108 0.051 -0.054 0.049 0.816 1.347 RESID 63 (D): -1.961 0.022 -0.444 -0.601 -0.298 -0.296 RESID 64 (G): 1.112 ----- -0.488 0.237 ----- 0.389 RESID 65 (S): 1.391 -0.304 -0.024 1.994 -0.326 -0.227 RESID 66 (T): -8.619 0.447 1.546 -0.315 1.339 0.010 RESID 67 (L): -5.768 0.009 -0.394 0.998 1.613 0.190 RESID 68 (T): 1.566 0.365 -1.378 0.042 -0.393 0.533 RESID 69 (N): 1.428 -0.109 -0.146 0.882 0.948 1.077 RESID 70 (P): ----- 0.095 0.334 0.770 -0.846 ----- RESID 71 (S): -3.120 0.194 0.388 -1.418 1.770 -0.315 RESID 72 (A): -1.327 -0.240 0.257 0.670 -0.006 0.568 RESID 73 (D): -1.530 -0.082 0.528 -0.005 0.042 -0.538 RESID 74 (E): 2.432 -0.086 0.885 0.018 0.451 0.303 RESID 75 (V): 3.420 -0.296 -0.565 0.880 0.101 -0.260 RESID 76 (K): -2.017 -0.135 -0.642 0.535 0.420 0.577 RESID 77 (A): -1.189 0.125 1.420 -0.616 -0.266 -0.123 RESID 78 (K): 1.818 -0.074 -0.566 -0.221 -0.920 0.279 RESID 79 (L): -2.567 -0.086 1.855 0.411 -0.206 -0.211 RESID 80 (V): -0.154 0.143 1.393 -0.851 0.281 -0.523 RESID 81 (K): 4.194 0.016 0.942 0.371 0.290 0.064 RESID 82 (I): -1.946 0.072 0.170 0.048 0.252 0.666 RESID 83 (A): 3.436 -0.095 0.880 0.964 -1.352 0.129 RESID 84 (G): 0.262 ----- 0.672 1.228 ----- -0.032 RESID 85 (L): 1.241 0.389 1.475 -1.653 1.110 -0.651 RESID 86 (E): 1.551 -0.472 0.846 2.009 -0.135 0.144 RESID 87 (H): -0.542 0.335 0.496 -0.089 0.870 -0.593 DATA CS_STAT_INFO N RMS: 3.582 ppm Count: 83 Average Difference: -0.503 +/- 3.568 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 92 Average Difference: 0.011 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 1.077 ppm Count: 86 Average Difference: -0.322 +/- 1.034 ppm DATA CS_STAT_INFO CA RMS: 1.130 ppm Count: 86 Average Difference: -0.319 +/- 1.090 ppm DATA CS_STAT_INFO CB RMS: 1.013 ppm Count: 80 Average Difference: -0.188 +/- 1.002 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 83 Average Difference: -0.068 +/- 0.638 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.201 4.201 4.380 -0.179 RESID 2 (V): C 175.807 175.807 175.617 0.190 RESID 2 (V): CA 62.405 62.405 62.358 0.047 RESID 2 (V): CB 32.771 32.771 30.914 1.857 RESID 3 (T): N 119.400 119.400 120.831 -1.431 RESID 3 (T): HA 4.264 4.264 4.274 -0.010 RESID 3 (T): C 173.768 173.768 174.526 -0.758 RESID 3 (T): CA 61.695 61.695 62.261 -0.566 RESID 3 (T): CB 69.866 69.866 69.132 0.733 RESID 3 (T): H 8.275 8.275 8.391 -0.116 RESID 4 (A): N 126.744 126.744 124.273 2.471 RESID 4 (A): HA 4.186 4.186 4.590 -0.404 RESID 4 (A): C 177.004 177.004 176.078 0.926 RESID 4 (A): CA 52.136 52.136 51.215 0.921 RESID 4 (A): CB 19.538 19.538 19.179 0.359 RESID 4 (A): H 8.389 8.389 8.018 0.371 RESID 5 (A): N 123.625 123.625 126.746 -3.121 RESID 5 (A): HA 4.265 4.265 4.189 0.076 RESID 5 (A): C 176.349 176.349 176.198 0.151 RESID 5 (A): CA 52.924 52.924 54.119 -1.195 RESID 5 (A): CB 19.433 19.433 19.456 -0.023 RESID 5 (A): H 8.401 8.401 8.682 -0.281 RESID 6 (L): N 116.180 116.180 111.261 4.919 RESID 6 (L): HA 4.619 4.619 5.308 -0.689 RESID 6 (L): C 175.053 175.053 174.516 0.537 RESID 6 (L): CA 54.302 54.302 52.466 1.836 RESID 6 (L): CB 44.422 44.422 44.031 0.391 RESID 6 (L): H 7.503 7.503 7.491 0.012 RESID 7 (T): N 119.912 119.912 119.775 0.137 RESID 7 (T): HA 4.919 4.919 5.022 -0.103 RESID 7 (T): C 172.579 172.579 174.222 -1.643 RESID 7 (T): CA 61.651 61.651 62.077 -0.426 RESID 7 (T): CB 70.791 70.791 69.506 1.285 RESID 7 (T): H 8.274 8.274 8.980 -0.706 RESID 8 (I): N 124.516 124.516 127.225 -2.709 RESID 8 (I): HA 4.657 4.657 4.140 0.517 RESID 8 (I): C 172.580 172.580 174.373 -1.793 RESID 8 (I): CA 59.183 59.183 61.054 -1.871 RESID 8 (I): CB 39.991 39.991 38.738 1.253 RESID 8 (I): H 9.057 9.057 9.071 -0.014 RESID 9 (Y): N 128.834 128.834 128.359 0.475 RESID 9 (Y): HA 5.431 5.431 5.139 0.292 RESID 9 (Y): C 176.588 176.588 175.236 1.352 RESID 9 (Y): CA 57.313 57.313 56.628 0.685 RESID 9 (Y): CB 39.309 39.309 39.340 -0.032 RESID 9 (Y): H 9.251 9.251 9.145 0.106 RESID 10 (T): N 112.113 112.113 116.642 -4.529 RESID 10 (T): HA 5.199 5.199 4.523 0.676 RESID 10 (T): C 175.024 175.024 171.991 3.033 RESID 10 (T): CA 59.817 59.817 60.368 -0.551 RESID 10 (T): CB 72.322 72.322 70.422 1.900 RESID 10 (T): H 8.775 8.775 8.021 0.754 RESID 11 (T): N 104.134 104.134 115.609 -11.475 RESID 11 (T): HA 4.571 4.571 4.818 -0.247 RESID 11 (T): C 176.138 176.138 175.013 1.125 RESID 11 (T): CA 60.910 60.910 60.750 0.160 RESID 11 (T): CB 72.028 72.028 71.594 0.434 RESID 11 (T): H 7.089 7.089 7.991 -0.902 RESID 12 (S): N 115.485 115.485 119.001 -3.516 RESID 12 (S): HA 4.072 4.072 4.232 -0.160 RESID 12 (S): C 175.207 175.207 174.822 0.385 RESID 12 (S): CA 61.033 61.033 60.798 0.235 RESID 12 (S): CB 63.240 63.240 63.157 0.083 RESID 12 (S): H 9.215 9.215 9.367 -0.152 RESID 13 (W): N 116.393 116.393 116.268 0.125 RESID 13 (W): HA 4.761 4.761 4.822 -0.061 RESID 13 (W): C 175.922 175.922 175.987 -0.065 RESID 13 (W): CA 54.108 54.108 54.566 -0.458 RESID 13 (W): CB 29.773 29.773 28.851 0.922 RESID 13 (W): H 6.934 6.934 6.868 0.066 RESID 14 (C): N 125.897 125.897 122.298 3.599 RESID 14 (C): HA 4.230 4.230 4.684 -0.454 RESID 14 (C): C 178.318 178.318 176.369 1.949 RESID 14 (C): CA 60.580 60.580 59.361 1.219 RESID 14 (C): CB 30.472 30.472 30.372 0.100 RESID 14 (C): H 6.254 6.254 7.708 -1.454 RESID 15 (G): N 119.671 119.671 113.562 6.109 RESID 15 (G): C 176.991 176.991 175.474 1.517 RESID 15 (G): CA 47.401 47.401 46.872 0.529 RESID 15 (G): H 9.023 9.023 8.770 0.253 RESID 16 (Y): N 127.153 127.153 119.438 7.715 RESID 16 (Y): HA 4.251 4.251 4.645 -0.394 RESID 16 (Y): C 180.600 180.600 177.131 3.469 RESID 16 (Y): CA 61.912 61.912 57.269 4.643 RESID 16 (Y): CB 37.749 37.749 37.741 0.008 RESID 16 (Y): H 9.567 9.567 7.491 2.076 RESID 17 (C): N 127.724 127.724 120.438 7.286 RESID 17 (C): HA 3.796 3.796 4.035 -0.239 RESID 17 (C): C 176.170 176.170 176.280 -0.110 RESID 17 (C): CA 64.998 64.998 63.255 1.743 RESID 17 (C): CB 28.616 28.616 27.498 1.118 RESID 17 (C): H 9.819 9.819 7.459 2.360 RESID 18 (L): N 120.018 120.018 117.063 2.955 RESID 18 (L): HA 3.956 3.956 4.179 -0.223 RESID 18 (L): C 179.462 179.462 178.349 1.113 RESID 18 (L): CA 58.651 58.651 57.455 1.196 RESID 18 (L): CB 41.547 41.547 40.760 0.787 RESID 18 (L): H 7.780 7.780 7.978 -0.198 RESID 19 (R): N 119.445 119.445 120.255 -0.810 RESID 19 (R): HA 3.996 3.996 4.057 -0.061 RESID 19 (R): C 179.106 179.106 178.301 0.805 RESID 19 (R): CA 60.002 60.002 58.623 1.379 RESID 19 (R): CB 30.420 30.420 29.560 0.860 RESID 19 (R): H 8.115 8.115 7.747 0.368 RESID 20 (L): N 120.995 120.995 120.237 0.758 RESID 20 (L): HA 4.304 4.304 4.119 0.185 RESID 20 (L): C 178.174 178.174 178.387 -0.213 RESID 20 (L): CA 57.978 57.978 57.697 0.281 RESID 20 (L): CB 40.945 40.945 41.596 -0.651 RESID 20 (L): H 7.999 7.999 8.254 -0.255 RESID 21 (K): N 118.260 118.260 118.738 -0.478 RESID 21 (K): HA 3.338 3.338 3.776 -0.438 RESID 21 (K): C 179.192 179.192 179.216 -0.024 RESID 21 (K): CA 61.415 61.415 59.373 2.042 RESID 21 (K): CB 31.791 31.791 31.402 0.389 RESID 21 (K): H 8.106 8.106 8.244 -0.138 RESID 22 (T): N 115.320 115.320 116.362 -1.042 RESID 22 (T): HA 3.906 3.906 4.020 -0.114 RESID 22 (T): C 176.569 176.569 176.064 0.505 RESID 22 (T): CA 66.851 66.851 67.010 -0.160 RESID 22 (T): CB 68.873 68.873 68.372 0.501 RESID 22 (T): H 8.157 8.157 8.046 0.111 RESID 23 (A): N 125.271 125.271 124.082 1.189 RESID 23 (A): HA 4.304 4.304 4.095 0.209 RESID 23 (A): C 181.072 181.072 179.778 1.294 RESID 23 (A): CA 55.083 55.083 55.028 0.055 RESID 23 (A): CB 19.095 19.095 18.202 0.893 RESID 23 (A): H 7.956 7.956 7.801 0.155 RESID 24 (L): N 120.236 120.236 117.005 3.231 RESID 24 (L): HA 4.028 4.028 3.997 0.031 RESID 24 (L): C 179.677 179.677 179.581 0.096 RESID 24 (L): CA 58.881 58.881 57.616 1.265 RESID 24 (L): CB 40.004 40.004 41.564 -1.560 RESID 24 (L): H 8.943 8.943 8.465 0.478 RESID 25 (T): N 118.461 118.461 115.769 2.692 RESID 25 (T): HA 4.211 4.211 4.153 0.058 RESID 25 (T): C 178.558 178.558 177.053 1.505 RESID 25 (T): CA 67.151 67.151 66.458 0.693 RESID 25 (T): CB 68.653 68.653 68.476 0.177 RESID 25 (T): H 8.573 8.573 7.968 0.605 RESID 26 (A): N 126.132 126.132 123.137 2.995 RESID 26 (A): HA 4.189 4.189 4.265 -0.076 RESID 26 (A): C 178.576 178.576 177.892 0.684 RESID 26 (A): CA 55.161 55.161 54.378 0.783 RESID 26 (A): CB 17.902 17.902 18.433 -0.531 RESID 26 (A): H 8.356 8.356 7.964 0.392 RESID 27 (N): N 114.678 114.678 115.276 -0.598 RESID 27 (N): HA 4.685 4.685 4.915 -0.230 RESID 27 (N): C 172.743 172.743 174.625 -1.882 RESID 27 (N): CA 53.767 53.767 52.419 1.348 RESID 27 (N): CB 40.638 40.638 39.691 0.947 RESID 27 (N): H 7.473 7.473 7.499 -0.026 RESID 28 (R): N 115.726 115.726 117.460 -1.734 RESID 28 (R): HA 3.950 3.950 4.025 -0.075 RESID 28 (R): C 175.079 175.079 174.672 0.407 RESID 28 (R): CA 57.092 57.092 57.215 -0.123 RESID 28 (R): CB 26.396 26.396 27.489 -1.093 RESID 28 (R): H 8.164 8.164 7.777 0.387 RESID 29 (I): N 121.060 121.060 119.384 1.676 RESID 29 (I): HA 4.104 4.104 4.274 -0.170 RESID 29 (I): C 175.053 175.053 175.287 -0.234 RESID 29 (I): CA 60.615 60.615 60.292 0.323 RESID 29 (I): CB 38.596 38.596 39.392 -0.796 RESID 29 (I): H 8.026 8.026 8.110 -0.084 RESID 30 (A): N 131.170 131.170 131.796 -0.626 RESID 30 (A): HA 4.180 4.180 4.369 -0.189 RESID 30 (A): C 176.389 176.389 175.904 0.485 RESID 30 (A): CA 51.873 51.873 51.985 -0.112 RESID 30 (A): CB 19.603 19.603 19.512 0.091 RESID 30 (A): H 8.330 8.330 8.546 -0.216 RESID 31 (Y): N 114.343 114.343 120.282 -5.939 RESID 31 (Y): HA 5.083 5.083 4.980 0.103 RESID 31 (Y): C 173.462 173.462 173.576 -0.114 RESID 31 (Y): CA 55.514 55.514 55.377 0.138 RESID 31 (Y): CB 41.073 41.073 40.410 0.664 RESID 31 (Y): H 7.532 7.532 7.680 -0.148 RESID 32 (D): N 121.053 121.053 121.528 -0.475 RESID 32 (D): HA 4.929 4.929 4.942 -0.013 RESID 32 (D): C 174.554 174.554 174.586 -0.032 RESID 32 (D): CA 52.945 52.945 52.518 0.427 RESID 32 (D): CB 42.657 42.657 43.792 -1.135 RESID 32 (D): H 8.475 8.475 8.944 -0.469 RESID 33 (E): N 125.205 125.205 122.815 2.390 RESID 33 (E): HA 5.169 5.169 4.935 0.234 RESID 33 (E): C 175.104 175.104 174.760 0.344 RESID 33 (E): CA 54.565 54.565 54.448 0.117 RESID 33 (E): CB 32.354 32.354 32.459 -0.105 RESID 33 (E): H 8.856 8.856 8.579 0.277 RESID 34 (V): N 128.952 128.952 122.609 6.343 RESID 34 (V): HA 4.039 4.039 4.477 -0.438 RESID 34 (V): C 173.527 173.527 173.563 -0.036 RESID 34 (V): CA 61.477 61.477 60.127 1.349 RESID 34 (V): CB 34.258 34.258 35.758 -1.500 RESID 34 (V): H 8.765 8.765 8.011 0.754 RESID 35 (D): N 127.285 127.285 127.289 -0.004 RESID 35 (D): HA 4.971 4.971 5.450 -0.479 RESID 35 (D): C 179.431 179.431 178.322 1.109 RESID 35 (D): CA 52.699 52.699 54.575 -1.876 RESID 35 (D): CB 41.969 41.969 41.684 0.285 RESID 35 (D): H 8.406 8.406 8.412 -0.006 RESID 36 (I): N 120.558 120.558 120.399 0.159 RESID 36 (I): HA 4.344 4.344 4.119 0.225 RESID 36 (I): C 177.085 177.085 177.276 -0.191 RESID 36 (I): CA 63.818 63.818 64.486 -0.668 RESID 36 (I): CB 37.927 37.927 37.977 -0.050 RESID 36 (I): H 9.093 9.093 8.069 1.024 RESID 37 (E): N 121.671 121.671 118.413 3.258 RESID 37 (E): HA 4.150 4.150 4.249 -0.099 RESID 37 (E): C 177.162 177.162 176.909 0.253 RESID 37 (E): CA 58.350 58.350 58.407 -0.057 RESID 37 (E): CB 29.170 29.170 28.843 0.327 RESID 37 (E): H 8.803 8.803 8.694 0.109 RESID 38 (H): N 114.690 114.690 116.413 -1.723 RESID 38 (H): HA 4.873 4.873 4.661 0.212 RESID 38 (H): C 174.121 174.121 174.797 -0.676 RESID 38 (H): CA 55.160 55.160 57.297 -2.137 RESID 38 (H): CB 30.938 30.938 31.194 -0.256 RESID 38 (H): H 7.718 7.718 7.732 -0.014 RESID 39 (N): N 118.085 118.085 118.519 -0.434 RESID 39 (N): HA 4.904 4.904 5.041 -0.137 RESID 39 (N): C 173.612 173.612 174.620 -1.008 RESID 39 (N): CA 52.688 52.688 52.044 0.644 RESID 39 (N): CB 39.540 39.540 39.305 0.235 RESID 39 (N): H 7.100 7.100 7.808 -0.708 RESID 40 (R): N 126.810 126.810 127.182 -0.372 RESID 40 (R): HA 4.150 4.150 3.814 0.336 RESID 40 (R): C 178.335 178.335 177.658 0.677 RESID 40 (R): CA 59.428 59.428 60.881 -1.453 RESID 40 (R): CB 29.936 29.936 30.392 -0.456 RESID 40 (R): H 8.781 8.781 8.925 -0.144 RESID 41 (A): N 122.220 122.220 119.806 2.414 RESID 41 (A): HA 4.215 4.215 4.451 -0.236 RESID 41 (A): C 181.210 181.210 179.776 1.434 RESID 41 (A): CA 55.061 55.061 54.732 0.329 RESID 41 (A): CB 17.757 17.757 18.129 -0.372 RESID 41 (A): H 8.463 8.463 8.462 0.001 RESID 42 (A): N 122.574 122.574 121.084 1.490 RESID 42 (A): HA 4.237 4.237 3.901 0.336 RESID 42 (A): C 178.954 178.954 179.347 -0.393 RESID 42 (A): CA 54.451 54.451 54.402 0.049 RESID 42 (A): CB 19.739 19.739 18.141 1.598 RESID 42 (A): H 7.991 7.991 7.366 0.625 RESID 43 (A): N 121.066 121.066 121.359 -0.293 RESID 43 (A): HA 3.808 3.808 3.948 -0.140 RESID 43 (A): C 180.048 180.048 179.850 0.198 RESID 43 (A): CA 56.153 56.153 55.231 0.922 RESID 43 (A): CB 17.981 17.981 18.584 -0.603 RESID 43 (A): H 8.138 8.138 8.516 -0.378 RESID 44 (E): N 117.302 117.302 119.046 -1.744 RESID 44 (E): HA 3.957 3.957 4.097 -0.140 RESID 44 (E): C 179.671 179.671 178.418 1.253 RESID 44 (E): CA 58.957 58.957 58.456 0.501 RESID 44 (E): CB 29.128 29.128 29.421 -0.293 RESID 44 (E): H 8.232 8.232 8.009 0.223 RESID 45 (F): N 122.365 122.365 122.629 -0.264 RESID 45 (F): HA 4.232 4.232 4.158 0.074 RESID 45 (F): C 178.049 178.049 177.282 0.767 RESID 45 (F): CA 61.160 61.160 61.330 -0.170 RESID 45 (F): CB 38.182 38.182 39.236 -1.054 RESID 45 (F): H 8.084 8.084 7.808 0.276 RESID 46 (V): N 120.108 120.108 117.839 2.269 RESID 46 (V): HA 2.938 2.938 3.527 -0.589 RESID 46 (V): C 178.854 178.854 177.163 1.691 RESID 46 (V): CA 67.122 67.122 65.802 1.320 RESID 46 (V): CB 31.127 31.127 31.553 -0.426 RESID 46 (V): H 8.324 8.324 8.344 -0.020 RESID 47 (G): N 106.139 106.139 105.436 0.703 RESID 47 (G): C 176.669 176.669 176.014 0.655 RESID 47 (G): CA 46.679 46.679 46.750 -0.071 RESID 47 (G): H 8.135 8.135 7.694 0.441 RESID 48 (S): N 118.815 118.815 116.319 2.496 RESID 48 (S): HA 4.197 4.197 4.266 -0.069 RESID 48 (S): C 176.535 176.535 175.548 0.987 RESID 48 (S): CA 61.406 61.406 61.549 -0.143 RESID 48 (S): CB 62.702 62.702 63.818 -1.116 RESID 48 (S): H 8.007 8.007 7.439 0.568 RESID 49 (V): N 115.282 115.282 113.723 1.559 RESID 49 (V): HA 4.318 4.318 4.040 0.278 RESID 49 (V): C 175.840 175.840 174.638 1.202 RESID 49 (V): CA 62.180 62.180 61.607 0.573 RESID 49 (V): CB 31.266 31.266 31.587 -0.321 RESID 49 (V): H 7.032 7.032 7.292 -0.260 RESID 50 (N): N 119.756 119.756 119.071 0.685 RESID 50 (N): HA 5.109 5.109 4.802 0.307 RESID 50 (N): C 176.413 176.413 175.995 0.418 RESID 50 (N): CA 53.474 53.474 52.891 0.583 RESID 50 (N): CB 40.662 40.662 40.486 0.175 RESID 50 (N): H 7.365 7.365 7.534 -0.169 RESID 51 (G): N 110.461 110.461 107.444 3.017 RESID 51 (G): C 174.958 174.958 174.535 0.423 RESID 51 (G): CA 47.509 47.509 45.125 2.384 RESID 51 (G): H 8.534 8.534 8.787 -0.253 RESID 52 (G): N 106.648 106.648 114.879 -8.231 RESID 52 (G): C 174.101 174.101 173.281 0.820 RESID 52 (G): CA 44.416 44.416 45.087 -0.671 RESID 52 (G): H 8.819 8.819 7.946 0.873 RESID 53 (N): N 119.237 119.237 119.319 -0.082 RESID 53 (N): HA 4.730 4.730 5.167 -0.437 RESID 53 (N): C 174.758 174.758 174.229 0.529 RESID 53 (N): CA 52.637 52.637 51.684 0.953 RESID 53 (N): CB 40.147 40.147 41.417 -1.270 RESID 53 (N): H 7.337 7.337 8.070 -0.733 RESID 54 (R): N 124.880 124.880 119.486 5.394 RESID 54 (R): HA 4.113 4.113 4.259 -0.146 RESID 54 (R): C 174.761 174.761 176.283 -1.522 RESID 54 (R): CA 55.176 55.176 57.860 -2.684 RESID 54 (R): CB 27.519 27.519 29.150 -1.631 RESID 54 (R): H 8.773 8.773 8.598 0.175 RESID 55 (T): N 117.868 117.868 118.521 -0.653 RESID 55 (T): HA 4.000 4.000 4.721 -0.721 RESID 55 (T): C 172.262 172.262 173.346 -1.084 RESID 55 (T): CA 63.305 63.305 62.637 0.668 RESID 55 (T): CB 69.241 69.241 69.987 -0.746 RESID 55 (T): H 6.979 6.979 9.666 -2.687 RESID 56 (V): N 117.571 117.571 119.996 -2.425 RESID 56 (V): HA 4.650 4.650 5.067 -0.417 RESID 56 (V): C 172.088 172.088 173.971 -1.883 RESID 56 (V): CA 57.163 57.163 57.840 -0.677 RESID 56 (V): CB 33.933 33.933 32.769 1.164 RESID 56 (V): H 8.042 8.042 8.487 -0.445 RESID 57 (P): HA 5.318 5.318 5.059 0.259 RESID 57 (P): C 177.528 177.528 176.569 0.959 RESID 57 (P): CA 61.782 61.782 62.632 -0.850 RESID 57 (P): CB 34.335 34.335 32.462 1.873 RESID 58 (T): N 121.164 121.164 117.814 3.350 RESID 58 (T): HA 5.042 5.042 4.962 0.080 RESID 58 (T): C 172.430 172.430 173.346 -0.916 RESID 58 (T): CA 63.593 63.593 61.613 1.980 RESID 58 (T): CB 71.690 71.690 72.335 -0.645 RESID 58 (T): H 8.288 8.288 8.774 -0.486 RESID 59 (V): N 127.110 127.110 120.860 6.250 RESID 59 (V): HA 4.928 4.928 4.858 0.070 RESID 59 (V): C 173.138 173.138 173.911 -0.773 RESID 59 (V): CA 60.487 60.487 59.467 1.020 RESID 59 (V): CB 33.914 33.914 33.037 0.877 RESID 59 (V): H 9.379 9.379 8.610 0.769 RESID 60 (K): N 126.644 126.644 125.943 0.701 RESID 60 (K): HA 5.361 5.361 5.193 0.168 RESID 60 (K): C 175.442 175.442 175.491 -0.049 RESID 60 (K): CA 54.646 54.646 54.539 0.107 RESID 60 (K): CB 37.493 37.493 35.207 2.286 RESID 60 (K): H 9.285 9.285 8.648 0.637 RESID 61 (F): N 126.808 126.808 123.927 2.881 RESID 61 (F): HA 4.732 4.732 4.938 -0.206 RESID 61 (F): C 178.125 178.125 177.465 0.660 RESID 61 (F): CA 58.056 58.056 57.645 0.411 RESID 61 (F): CB 41.219 41.219 40.306 0.913 RESID 61 (F): H 9.044 9.044 9.168 -0.124 RESID 62 (A): N 123.447 123.447 124.424 -0.977 RESID 62 (A): HA 4.147 4.147 4.060 0.087 RESID 62 (A): C 177.730 177.730 178.165 -0.435 RESID 62 (A): CA 54.923 54.923 54.570 0.353 RESID 62 (A): CB 19.249 19.249 18.199 1.050 RESID 62 (A): H 9.788 9.788 8.825 0.963 RESID 63 (D): N 113.469 113.469 117.325 -3.856 RESID 63 (D): HA 4.580 4.580 4.514 0.066 RESID 63 (D): C 177.033 177.033 177.670 -0.637 RESID 63 (D): CA 53.116 53.116 54.032 -0.916 RESID 63 (D): CB 40.037 40.037 41.005 -0.968 RESID 63 (D): H 7.663 7.663 8.246 -0.583 RESID 64 (G): N 109.384 109.384 106.932 2.452 RESID 64 (G): C 173.663 173.663 174.643 -0.980 RESID 64 (G): CA 45.324 45.324 45.211 0.113 RESID 64 (G): H 8.362 8.362 8.205 0.157 RESID 65 (S): N 117.882 117.882 117.738 0.144 RESID 65 (S): HA 4.562 4.562 4.697 -0.136 RESID 65 (S): C 173.569 173.569 173.870 -0.301 RESID 65 (S): CA 58.949 58.949 58.946 0.003 RESID 65 (S): CB 64.638 64.638 64.285 0.353 RESID 65 (S): H 8.283 8.283 7.925 0.358 RESID 66 (T): N 106.791 106.791 114.275 -7.484 RESID 66 (T): HA 6.288 6.288 5.758 0.530 RESID 66 (T): C 175.785 175.785 174.352 1.433 RESID 66 (T): CA 59.427 59.427 60.057 -0.630 RESID 66 (T): CB 72.988 72.988 71.598 1.390 RESID 66 (T): H 8.226 8.226 8.259 -0.033 RESID 67 (L): N 117.788 117.788 124.183 -6.395 RESID 67 (L): HA 4.849 4.849 4.810 0.039 RESID 67 (L): C 175.963 175.963 176.494 -0.531 RESID 67 (L): CA 54.683 54.683 53.854 0.829 RESID 67 (L): CB 47.334 47.334 45.647 1.687 RESID 67 (L): H 8.773 8.773 8.569 0.204 RESID 68 (T): N 120.907 120.907 119.298 1.609 RESID 68 (T): HA 4.564 4.564 4.057 0.507 RESID 68 (T): C 173.237 173.237 174.632 -1.395 RESID 68 (T): CA 62.985 62.985 63.026 -0.041 RESID 68 (T): CB 69.060 69.060 69.416 -0.356 RESID 68 (T): H 9.171 9.171 8.517 0.654 RESID 69 (N): N 123.642 123.642 123.175 0.467 RESID 69 (N): HA 4.260 4.260 4.371 -0.111 RESID 69 (N): C 173.221 173.221 173.600 -0.379 RESID 69 (N): CA 53.660 53.660 53.220 0.440 RESID 69 (N): CB 38.251 38.251 38.357 -0.106 RESID 69 (N): H 9.288 9.288 8.090 1.198 RESID 70 (P): HA 4.814 4.814 4.785 0.029 RESID 70 (P): C 176.468 176.468 175.962 0.506 RESID 70 (P): CA 62.766 62.766 61.881 0.885 RESID 70 (P): CB 32.409 32.409 33.586 -1.177 RESID 71 (S): N 114.367 114.367 116.367 -2.000 RESID 71 (S): HA 4.623 4.623 4.387 0.236 RESID 71 (S): C 176.365 176.365 176.015 0.350 RESID 71 (S): CA 56.490 56.490 57.787 -1.297 RESID 71 (S): CB 65.746 65.746 63.836 1.910 RESID 71 (S): H 8.746 8.746 9.220 -0.474 RESID 72 (A): N 123.713 123.713 124.161 -0.448 RESID 72 (A): HA 3.761 3.761 4.017 -0.256 RESID 72 (A): C 179.541 179.541 179.459 0.082 RESID 72 (A): CA 55.904 55.904 55.417 0.486 RESID 72 (A): CB 17.982 17.982 18.220 -0.238 RESID 72 (A): H 9.318 9.318 8.711 0.607 RESID 73 (D): N 116.546 116.546 116.839 -0.293 RESID 73 (D): HA 4.334 4.334 4.330 0.004 RESID 73 (D): C 179.269 179.269 178.190 1.079 RESID 73 (D): CA 57.578 57.578 57.144 0.434 RESID 73 (D): CB 40.305 40.305 40.658 -0.353 RESID 73 (D): H 8.247 8.247 8.778 -0.531 RESID 74 (E): N 122.270 122.270 118.932 3.338 RESID 74 (E): HA 4.015 4.015 4.116 -0.101 RESID 74 (E): C 180.037 180.037 179.103 0.934 RESID 74 (E): CA 59.188 59.188 58.957 0.231 RESID 74 (E): CB 30.031 30.031 29.725 0.306 RESID 74 (E): H 7.879 7.879 7.564 0.315 RESID 75 (V): N 120.570 120.570 116.637 3.933 RESID 75 (V): HA 3.677 3.677 4.216 -0.539 RESID 75 (V): C 177.019 177.019 177.514 -0.495 RESID 75 (V): CA 67.228 67.228 65.624 1.604 RESID 75 (V): CB 31.233 31.233 31.037 0.196 RESID 75 (V): H 7.954 7.954 8.132 -0.178 RESID 76 (K): N 118.912 118.912 121.453 -2.541 RESID 76 (K): HA 3.836 3.836 4.025 -0.189 RESID 76 (K): C 178.149 178.149 178.759 -0.610 RESID 76 (K): CA 60.418 60.418 59.790 0.628 RESID 76 (K): CB 32.404 32.404 31.874 0.530 RESID 76 (K): H 8.363 8.363 8.166 0.197 RESID 77 (A): N 119.071 119.071 120.444 -1.373 RESID 77 (A): HA 4.072 4.072 3.973 0.099 RESID 77 (A): C 180.429 180.429 179.060 1.369 RESID 77 (A): CA 54.838 54.838 55.199 -0.361 RESID 77 (A): CB 18.161 18.161 18.267 -0.106 RESID 77 (A): H 7.942 7.942 7.911 0.031 RESID 78 (K): N 120.160 120.160 117.886 2.274 RESID 78 (K): HA 3.981 3.981 4.051 -0.070 RESID 78 (K): C 177.947 177.947 178.981 -1.034 RESID 78 (K): CA 58.049 58.049 58.096 -0.047 RESID 78 (K): CB 31.330 31.330 32.111 -0.781 RESID 78 (K): H 7.489 7.489 7.346 0.143 RESID 79 (L): N 118.876 118.876 122.756 -3.880 RESID 79 (L): HA 4.040 4.040 4.074 -0.034 RESID 79 (L): C 180.288 180.288 177.871 2.417 RESID 79 (L): CA 58.127 58.127 57.905 0.222 RESID 79 (L): CB 41.742 41.742 41.864 -0.122 RESID 79 (L): H 8.132 8.132 8.241 -0.109 RESID 80 (V): N 118.811 118.811 118.302 0.509 RESID 80 (V): HA 3.729 3.729 3.546 0.183 RESID 80 (V): C 178.410 178.410 177.514 0.896 RESID 80 (V): CA 65.941 65.941 66.589 -0.648 RESID 80 (V): CB 31.971 31.971 31.490 0.481 RESID 80 (V): H 7.879 7.879 8.447 -0.568 RESID 81 (K): N 121.302 121.302 119.435 1.867 RESID 81 (K): HA 4.080 4.080 4.110 -0.030 RESID 81 (K): C 179.478 179.478 178.269 1.209 RESID 81 (K): CA 58.974 58.974 58.979 -0.005 RESID 81 (K): CB 32.512 32.512 32.509 0.003 RESID 81 (K): H 7.572 7.572 7.704 -0.132 RESID 82 (I): N 117.470 117.470 117.971 -0.501 RESID 82 (I): HA 3.941 3.941 3.854 0.087 RESID 82 (I): C 177.493 177.493 176.792 0.701 RESID 82 (I): CA 63.654 63.654 63.782 -0.128 RESID 82 (I): CB 38.346 38.346 38.512 -0.166 RESID 82 (I): H 8.151 8.151 7.398 0.753 RESID 83 (A): N 123.344 123.344 118.769 4.575 RESID 83 (A): HA 4.272 4.272 4.453 -0.181 RESID 83 (A): C 179.129 179.129 178.150 0.979 RESID 83 (A): CA 53.934 53.934 52.338 1.596 RESID 83 (A): CB 18.724 18.724 21.016 -2.292 RESID 83 (A): H 7.857 7.857 8.101 -0.244 RESID 84 (G): N 105.945 105.945 107.448 -1.503 RESID 84 (G): C 174.789 174.789 174.143 0.646 RESID 84 (G): CA 45.851 45.851 45.277 0.574 RESID 84 (G): H 8.013 8.013 7.895 0.118 RESID 85 (L): N 120.804 120.804 123.973 -3.169 RESID 85 (L): HA 4.267 4.267 4.485 -0.218 RESID 85 (L): C 177.621 177.621 177.496 0.125 RESID 85 (L): CA 55.529 55.529 54.743 0.786 RESID 85 (L): CB 42.407 42.407 43.121 -0.714 RESID 85 (L): H 7.715 7.715 7.687 0.028 RESID 86 (E): N 120.463 120.463 117.944 2.519 RESID 86 (E): HA 4.150 4.150 4.067 0.083 RESID 86 (E): C 176.358 176.358 175.278 1.080 RESID 86 (E): CA 56.941 56.941 57.347 -0.406 RESID 86 (E): CB 30.177 30.177 28.930 1.247 RESID 86 (E): H 8.207 8.207 8.272 -0.065 RESID 87 (H): N 119.416 119.416 117.472 1.944 RESID 87 (H): HA 4.611 4.611 4.767 -0.156 RESID 87 (H): C 174.995 174.995 174.103 0.892 RESID 87 (H): CA 56.093 56.093 56.572 -0.478 RESID 87 (H): CB 30.318 30.318 30.524 -0.206 RESID 87 (H): H 8.203 8.203 8.443 -0.240 N HA C CA CB H RESID 3 (T): -1.431 -0.010 -0.758 -0.566 0.733 -0.116 RESID 4 (A): 2.471 -0.404 0.926 0.921 0.359 0.371 RESID 5 (A): -3.121 0.076 0.151 -1.195 -0.023 -0.281 RESID 6 (L): 4.919 -0.689 0.537 1.836 0.391 0.012 RESID 7 (T): 0.137 -0.103 -1.643 -0.426 1.285 -0.706 RESID 8 (I): -2.709 0.517 -1.793 -1.871 1.253 -0.014 RESID 9 (Y): 0.475 0.292 1.352 0.685 -0.032 0.106 RESID 10 (T): -4.529 0.676 3.033 -0.551 1.900 0.754 RESID 11 (T): -11.475 -0.247 1.125 0.160 0.434 -0.902 RESID 12 (S): -3.516 -0.160 0.385 0.235 0.083 -0.152 RESID 13 (W): 0.125 -0.061 -0.065 -0.458 0.922 0.066 RESID 14 (C): 3.599 -0.454 1.949 1.219 0.100 -1.454 RESID 15 (G): 6.109 ----- 1.517 0.529 ----- 0.253 RESID 16 (Y): 7.715 -0.394 3.469 4.643 0.008 2.076 RESID 17 (C): 7.286 -0.239 -0.110 1.743 1.118 2.360 RESID 18 (L): 2.955 -0.223 1.113 1.196 0.787 -0.198 RESID 19 (R): -0.810 -0.061 0.805 1.379 0.860 0.368 RESID 20 (L): 0.758 0.185 -0.213 0.281 -0.651 -0.255 RESID 21 (K): -0.478 -0.438 -0.024 2.042 0.389 -0.138 RESID 22 (T): -1.042 -0.114 0.505 -0.160 0.501 0.111 RESID 23 (A): 1.189 0.209 1.294 0.055 0.893 0.155 RESID 24 (L): 3.231 0.031 0.096 1.265 -1.560 0.478 RESID 25 (T): 2.692 0.058 1.505 0.693 0.177 0.605 RESID 26 (A): 2.995 -0.076 0.684 0.783 -0.531 0.392 RESID 27 (N): -0.598 -0.230 -1.882 1.348 0.947 -0.026 RESID 28 (R): -1.734 -0.075 0.407 -0.123 -1.093 0.387 RESID 29 (I): 1.676 -0.170 -0.234 0.323 -0.796 -0.084 RESID 30 (A): -0.626 -0.189 0.485 -0.112 0.091 -0.216 RESID 31 (Y): -5.939 0.103 -0.114 0.138 0.664 -0.148 RESID 32 (D): -0.475 -0.013 -0.032 0.427 -1.135 -0.469 RESID 33 (E): 2.390 0.234 0.344 0.117 -0.105 0.277 RESID 34 (V): 6.343 -0.438 -0.036 1.349 -1.500 0.754 RESID 35 (D): -0.004 -0.479 1.109 -1.876 0.285 -0.006 RESID 36 (I): 0.159 0.225 -0.191 -0.668 -0.050 1.024 RESID 37 (E): 3.258 -0.099 0.253 -0.057 0.327 0.109 RESID 38 (H): -1.723 0.212 -0.676 -2.137 -0.256 -0.014 RESID 39 (N): -0.434 -0.137 -1.008 0.644 0.235 -0.708 RESID 40 (R): -0.372 0.336 0.677 -1.453 -0.456 -0.144 RESID 41 (A): 2.414 -0.236 1.434 0.329 -0.372 0.001 RESID 42 (A): 1.490 0.336 -0.393 0.049 1.598 0.625 RESID 43 (A): -0.293 -0.140 0.198 0.922 -0.603 -0.378 RESID 44 (E): -1.744 -0.140 1.253 0.501 -0.293 0.223 RESID 45 (F): -0.264 0.074 0.767 -0.170 -1.054 0.276 RESID 46 (V): 2.269 -0.589 1.691 1.320 -0.426 -0.020 RESID 47 (G): 0.703 ----- 0.655 -0.071 ----- 0.441 RESID 48 (S): 2.496 -0.069 0.987 -0.143 -1.116 0.568 RESID 49 (V): 1.559 0.278 1.202 0.573 -0.321 -0.260 RESID 50 (N): 0.685 0.307 0.418 0.583 0.175 -0.169 RESID 51 (G): 3.017 ----- 0.423 2.384 ----- -0.253 RESID 52 (G): -8.231 ----- 0.820 -0.671 ----- 0.873 RESID 53 (N): -0.082 -0.437 0.529 0.953 -1.270 -0.733 RESID 54 (R): 5.394 -0.146 -1.522 -2.684 -1.631 0.175 RESID 55 (T): -0.653 -0.721 -1.084 0.668 -0.746 -2.687 RESID 56 (V): -2.425 -0.417 -1.883 -0.677 1.164 -0.445 RESID 57 (P): ----- 0.259 0.959 -0.850 1.873 ----- RESID 58 (T): 3.350 0.080 -0.916 1.980 -0.645 -0.486 RESID 59 (V): 6.250 0.070 -0.773 1.020 0.877 0.769 RESID 60 (K): 0.701 0.168 -0.049 0.107 2.286 0.637 RESID 61 (F): 2.881 -0.206 0.660 0.411 0.913 -0.124 RESID 62 (A): -0.977 0.087 -0.435 0.353 1.050 0.963 RESID 63 (D): -3.856 0.066 -0.637 -0.916 -0.968 -0.583 RESID 64 (G): 2.452 ----- -0.980 0.113 ----- 0.157 RESID 65 (S): 0.144 -0.136 -0.301 0.003 0.353 0.358 RESID 66 (T): -7.484 0.530 1.433 -0.630 1.390 -0.033 RESID 67 (L): -6.395 0.039 -0.531 0.829 1.687 0.204 RESID 68 (T): 1.609 0.507 -1.395 -0.041 -0.356 0.654 RESID 69 (N): 0.467 -0.111 -0.379 0.440 -0.106 1.198 RESID 70 (P): ----- 0.029 0.506 0.885 -1.177 ----- RESID 71 (S): -2.000 0.236 0.350 -1.297 1.910 -0.474 RESID 72 (A): -0.448 -0.256 0.082 0.486 -0.238 0.607 RESID 73 (D): -0.293 0.004 1.079 0.434 -0.353 -0.531 RESID 74 (E): 3.338 -0.101 0.934 0.231 0.306 0.315 RESID 75 (V): 3.933 -0.539 -0.495 1.604 0.196 -0.178 RESID 76 (K): -2.541 -0.189 -0.610 0.628 0.530 0.197 RESID 77 (A): -1.373 0.099 1.369 -0.361 -0.106 0.031 RESID 78 (K): 2.274 -0.070 -1.034 -0.047 -0.781 0.143 RESID 79 (L): -3.880 -0.034 2.417 0.222 -0.122 -0.109 RESID 80 (V): 0.509 0.183 0.896 -0.648 0.481 -0.568 RESID 81 (K): 1.867 -0.030 1.209 -0.005 0.003 -0.132 RESID 82 (I): -0.501 0.087 0.701 -0.128 -0.166 0.753 RESID 83 (A): 4.575 -0.181 0.979 1.596 -2.292 -0.244 RESID 84 (G): -1.503 ----- 0.646 0.574 ----- 0.118 RESID 85 (L): -3.169 -0.218 0.125 0.786 -0.714 0.028 RESID 86 (E): 2.519 0.083 1.080 -0.406 1.247 -0.065 RESID 87 (H): 1.944 -0.156 0.892 -0.478 -0.206 -0.240 DATA CS_STAT_INFO N RMS: 3.373 ppm Count: 83 Average Difference: -0.364 +/- 3.373 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 92 Average Difference: 0.030 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 86 Average Difference: -0.330 +/- 1.018 ppm DATA CS_STAT_INFO CA RMS: 1.077 ppm Count: 86 Average Difference: -0.269 +/- 1.049 ppm DATA CS_STAT_INFO CB RMS: 0.936 ppm Count: 80 Average Difference: -0.130 +/- 0.933 ppm DATA CS_STAT_INFO HN RMS: 0.647 ppm Count: 83 Average Difference: -0.075 +/- 0.646 ppm