For BMRB entry 18221: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.366 109.366 111.037 -1.671 RESID 2 (G): C 174.543 174.543 173.600 0.943 RESID 2 (G): CA 45.695 45.695 44.334 1.361 RESID 2 (G): H 8.271 8.271 8.481 -0.210 RESID 3 (K): N 121.129 121.129 122.161 -1.032 RESID 3 (K): HA 4.132 4.132 4.407 -0.275 RESID 3 (K): C 177.234 177.234 175.865 1.369 RESID 3 (K): CA 56.812 56.812 56.266 0.546 RESID 3 (K): CB 31.846 31.846 32.650 -0.804 RESID 3 (K): H 8.057 8.057 8.378 -0.321 RESID 4 (E): N 120.318 120.318 121.031 -0.713 RESID 4 (E): HA 4.155 4.155 3.923 0.232 RESID 4 (E): C 176.857 176.857 175.092 1.765 RESID 4 (E): CA 56.871 56.871 57.016 -0.145 RESID 4 (E): CB 28.388 28.388 29.307 -0.919 RESID 4 (E): H 8.398 8.398 8.640 -0.242 RESID 5 (S): N 115.504 115.504 117.455 -1.951 RESID 5 (S): HA 3.843 3.843 4.572 -0.729 RESID 5 (S): C 175.337 175.337 175.555 -0.218 RESID 5 (S): CA 58.524 58.524 57.625 0.899 RESID 5 (S): CB 63.360 63.360 63.480 -0.120 RESID 5 (S): H 8.089 8.089 8.181 -0.092 RESID 6 (G): N 110.761 110.761 114.854 -4.093 RESID 6 (G): C 174.581 174.581 174.624 -0.043 RESID 6 (G): CA 45.566 45.566 45.468 0.098 RESID 6 (G): H 8.197 8.197 8.782 -0.585 RESID 7 (W): N 121.800 121.800 120.936 0.864 RESID 7 (W): HA 4.560 4.560 4.324 0.236 RESID 7 (W): C 176.920 176.920 175.481 1.439 RESID 7 (W): CA 58.081 58.081 57.017 1.064 RESID 7 (W): CB 28.679 28.679 29.731 -1.052 RESID 7 (W): H 8.184 8.184 7.900 0.284 RESID 8 (D): N 121.132 121.132 121.284 -0.152 RESID 8 (D): HA 4.395 4.395 4.507 -0.112 RESID 8 (D): C 176.941 176.941 176.118 0.823 RESID 8 (D): CA 56.244 56.244 54.668 1.576 RESID 8 (D): CB 39.945 39.945 41.209 -1.264 RESID 8 (D): H 8.332 8.332 8.226 0.106 RESID 9 (S): N 116.148 116.148 117.453 -1.305 RESID 9 (S): HA 3.861 3.861 4.693 -0.832 RESID 9 (S): CA 60.081 60.081 57.783 2.298 RESID 9 (S): CB 62.255 62.255 65.093 -2.838 RESID 9 (S): H 8.129 8.129 8.242 -0.113 RESID 10 (G): N 110.747 110.747 110.682 0.065 RESID 10 (G): C 174.682 174.682 175.768 -1.086 RESID 10 (G): CA 46.600 46.600 45.501 1.099 RESID 10 (G): H 8.216 8.216 8.337 -0.121 RESID 11 (R): N 121.405 121.405 121.213 0.192 RESID 11 (R): HA 3.857 3.857 4.229 -0.372 RESID 11 (R): C 178.328 178.328 178.512 -0.184 RESID 11 (R): CA 59.085 59.085 58.434 0.651 RESID 11 (R): CB 29.047 29.047 30.263 -1.216 RESID 11 (R): H 8.158 8.158 8.554 -0.396 RESID 12 (A): N 122.167 122.167 122.482 -0.315 RESID 12 (A): HA 4.100 4.100 4.083 0.017 RESID 12 (A): C 180.129 180.129 179.355 0.774 RESID 12 (A): CA 54.392 54.392 54.552 -0.160 RESID 12 (A): CB 17.414 17.414 18.019 -0.605 RESID 12 (A): H 7.963 7.963 8.419 -0.456 RESID 13 (A): N 122.150 122.150 121.773 0.377 RESID 13 (A): HA 4.037 4.037 3.886 0.151 RESID 13 (A): C 179.095 179.095 179.753 -0.658 RESID 13 (A): CA 54.716 54.716 55.108 -0.392 RESID 13 (A): CB 17.561 17.561 18.285 -0.724 RESID 13 (A): H 7.881 7.881 8.190 -0.309 RESID 14 (V): N 117.107 117.107 118.749 -1.642 RESID 14 (V): HA 3.480 3.480 3.579 -0.099 RESID 14 (V): C 177.586 177.586 178.224 -0.638 RESID 14 (V): CA 66.198 66.198 65.312 0.886 RESID 14 (V): CB 30.520 30.520 30.613 -0.093 RESID 14 (V): H 7.888 7.888 8.180 -0.292 RESID 15 (A): N 121.333 121.333 121.773 -0.440 RESID 15 (A): HA 3.981 3.981 3.954 0.027 RESID 15 (A): C 180.373 180.373 179.374 0.999 RESID 15 (A): CA 55.011 55.011 55.205 -0.194 RESID 15 (A): CB 17.252 17.252 17.796 -0.544 RESID 15 (A): H 8.037 8.037 7.563 0.474 RESID 16 (A): N 121.158 121.158 119.547 1.611 RESID 16 (A): HA 4.146 4.146 4.084 0.062 RESID 16 (A): C 179.828 179.828 178.875 0.953 RESID 16 (A): CA 54.451 54.451 54.701 -0.250 RESID 16 (A): CB 17.487 17.487 18.382 -0.895 RESID 16 (A): H 7.819 7.819 7.861 -0.042 RESID 17 (V): N 118.417 118.417 116.237 2.180 RESID 17 (V): HA 3.778 3.778 3.871 -0.093 RESID 17 (V): C 178.020 178.020 177.366 0.654 RESID 17 (V): CA 65.578 65.578 63.650 1.929 RESID 17 (V): CB 31.085 31.085 31.552 -0.467 RESID 17 (V): H 7.848 7.848 7.224 0.624 RESID 18 (V): N 119.240 119.240 119.807 -0.567 RESID 18 (V): C 177.719 177.719 176.813 0.906 RESID 18 (V): CA 65.991 65.991 63.741 2.250 RESID 18 (V): CB 30.187 30.187 31.764 -1.577 RESID 18 (V): H 8.377 8.377 7.679 0.698 RESID 19 (G): N 106.009 106.009 106.825 -0.816 RESID 19 (G): C 176.212 176.212 174.594 1.618 RESID 19 (G): CA 46.244 46.244 46.890 -0.646 RESID 19 (G): H 8.122 8.122 7.679 0.443 RESID 20 (G): N 110.216 110.216 112.619 -2.403 RESID 20 (G): C 174.097 174.097 175.300 -1.203 RESID 20 (G): CA 46.334 46.334 44.614 1.720 RESID 20 (G): H 8.039 8.039 8.088 -0.049 RESID 21 (V): N 121.188 121.188 118.960 2.228 RESID 21 (V): C 177.073 177.073 177.118 -0.045 RESID 21 (V): CA 62.574 62.574 65.543 -2.969 RESID 21 (V): CB 30.790 30.790 31.159 -0.369 RESID 21 (V): H 7.983 7.983 7.773 0.210 RESID 23 (A): N 125.091 125.091 121.186 3.905 RESID 23 (A): HA 4.260 4.260 4.052 0.208 RESID 23 (A): C 179.523 179.523 180.251 -0.728 RESID 23 (A): CA 53.683 53.683 54.956 -1.272 RESID 23 (A): CB 16.383 16.383 18.163 -1.780 RESID 23 (A): H 8.036 8.036 8.109 -0.073 RESID 24 (V): N 118.793 118.793 117.390 1.403 RESID 24 (V): HA 3.708 3.708 3.636 0.072 RESID 24 (V): C 177.901 177.901 178.191 -0.290 RESID 24 (V): CA 65.430 65.430 66.408 -0.978 RESID 24 (V): CB 31.318 31.318 31.107 0.211 RESID 24 (V): H 8.195 8.195 8.235 -0.040 RESID 25 (G): N 108.367 108.367 108.361 0.006 RESID 25 (G): C 175.424 175.424 175.589 -0.165 RESID 25 (G): CA 47.334 47.334 47.571 -0.237 RESID 25 (G): H 8.651 8.651 8.382 0.269 RESID 26 (T): N 116.448 116.448 116.394 0.054 RESID 26 (T): C 176.843 176.843 177.096 -0.253 RESID 26 (T): CA 65.962 65.962 66.000 -0.038 RESID 26 (T): CB 68.414 68.414 68.765 -0.351 RESID 26 (T): H 7.975 7.975 8.167 -0.192 RESID 27 (V): N 122.810 122.810 122.646 0.164 RESID 27 (V): HA 3.719 3.719 3.606 0.113 RESID 27 (V): C 177.618 177.618 177.828 -0.210 RESID 27 (V): CA 65.726 65.726 66.557 -0.831 RESID 27 (V): CB 30.667 30.667 31.677 -1.010 RESID 27 (V): H 7.559 7.559 8.010 -0.451 RESID 28 (L): N 119.566 119.566 120.530 -0.964 RESID 28 (L): HA 3.953 3.953 3.935 0.018 RESID 28 (L): C 179.666 179.666 178.416 1.250 RESID 28 (L): CA 57.845 57.845 58.612 -0.767 RESID 28 (L): CB 40.166 40.166 41.856 -1.690 RESID 28 (L): H 8.086 8.086 7.761 0.325 RESID 29 (V): N 119.468 119.468 118.326 1.142 RESID 29 (V): HA 3.653 3.653 3.485 0.168 RESID 29 (V): C 178.639 178.639 177.860 0.779 RESID 29 (V): CA 65.473 65.473 65.797 -0.324 RESID 29 (V): CB 30.609 30.609 31.637 -1.028 RESID 29 (V): H 8.066 8.066 8.240 -0.174 RESID 30 (A): N 124.255 124.255 122.448 1.807 RESID 30 (A): HA 4.165 4.165 4.010 0.155 RESID 30 (A): C 180.303 180.303 179.193 1.110 RESID 30 (A): CA 54.834 54.834 54.977 -0.143 RESID 30 (A): CB 17.708 17.708 18.501 -0.793 RESID 30 (A): H 7.688 7.688 7.866 -0.178 RESID 31 (L): N 118.268 118.268 118.994 -0.726 RESID 31 (L): HA 4.141 4.141 3.898 0.243 RESID 31 (L): C 179.271 179.271 179.352 -0.081 RESID 31 (L): CA 57.078 57.078 58.385 -1.307 RESID 31 (L): CB 40.902 40.902 41.916 -1.014 RESID 31 (L): H 8.326 8.326 8.348 -0.022 RESID 32 (S): N 114.984 114.984 113.895 1.089 RESID 32 (S): HA 3.952 3.952 4.108 -0.156 RESID 32 (S): C 176.284 176.284 175.512 0.772 RESID 32 (S): CA 60.885 60.885 61.154 -0.269 RESID 32 (S): CB 62.410 62.410 62.900 -0.490 RESID 32 (S): H 8.062 8.062 8.134 -0.072 RESID 33 (A): N 124.588 124.588 123.899 0.689 RESID 33 (A): HA 4.225 4.225 4.512 -0.287 RESID 33 (A): C 179.033 179.033 177.173 1.860 RESID 33 (A): CA 53.713 53.713 50.912 2.801 RESID 33 (A): CB 17.929 17.929 17.362 0.567 RESID 33 (A): H 7.813 7.813 7.764 0.049 RESID 34 (M): N 116.808 116.808 117.892 -1.084 RESID 34 (M): HA 4.285 4.285 4.682 -0.397 RESID 34 (M): C 176.807 176.807 176.337 0.470 RESID 34 (M): CA 56.576 56.576 56.646 -0.070 RESID 34 (M): CB 32.435 32.435 32.368 0.067 RESID 34 (M): H 7.691 7.691 7.697 -0.006 RESID 35 (G): N 107.020 107.020 108.355 -1.335 RESID 35 (G): C 174.493 174.493 173.044 1.449 RESID 35 (G): CA 45.065 45.065 44.860 0.205 RESID 35 (G): H 7.793 7.793 7.761 0.032 RESID 36 (F): N 120.285 120.285 118.106 2.179 RESID 36 (F): HA 4.507 4.507 4.694 -0.187 RESID 36 (F): C 176.876 176.876 174.401 2.475 RESID 36 (F): CA 58.937 58.937 57.427 1.510 RESID 36 (F): CB 38.178 38.178 39.810 -1.632 RESID 36 (F): H 8.215 8.215 8.241 -0.026 RESID 37 (T): N 114.008 114.008 116.491 -2.483 RESID 37 (T): HA 4.080 4.080 4.263 -0.183 RESID 37 (T): C 175.751 175.751 173.792 1.959 RESID 37 (T): CA 64.220 64.220 60.887 3.333 RESID 37 (T): CB 68.514 68.514 68.849 -0.335 RESID 37 (T): H 8.111 8.111 7.354 0.757 RESID 38 (S): N 116.646 116.646 122.799 -6.153 RESID 38 (S): HA 3.918 3.918 4.378 -0.460 RESID 38 (S): C 176.744 176.744 174.955 1.789 RESID 38 (S): CA 59.911 59.911 59.121 0.790 RESID 38 (S): CB 62.624 62.624 63.261 -0.637 RESID 38 (S): H 8.079 8.079 8.597 -0.518 RESID 39 (V): N 121.929 121.929 124.092 -2.163 RESID 39 (V): HA 3.909 3.909 3.677 0.232 RESID 39 (V): C 177.033 177.033 177.869 -0.836 RESID 39 (V): CA 64.988 64.988 66.134 -1.146 RESID 39 (V): CB 30.667 30.667 31.807 -1.140 RESID 39 (V): H 7.985 7.985 8.084 -0.099 RESID 40 (G): N 108.633 108.633 107.659 0.974 RESID 40 (G): C 176.038 176.038 176.534 -0.496 RESID 40 (G): CA 46.865 46.865 47.424 -0.559 RESID 40 (G): H 8.267 8.267 8.452 -0.185 RESID 41 (I): N 122.466 122.466 122.401 0.065 RESID 41 (I): HA 3.871 3.871 3.713 0.158 RESID 41 (I): C 178.363 178.363 177.891 0.472 RESID 41 (I): CA 63.515 63.515 62.930 0.585 RESID 41 (I): CB 37.238 37.238 36.709 0.529 RESID 41 (I): H 7.865 7.865 7.880 -0.015 RESID 42 (A): N 125.064 125.064 121.562 3.502 RESID 42 (A): HA 4.099 4.099 3.967 0.132 RESID 42 (A): C 179.385 179.385 179.606 -0.221 RESID 42 (A): CA 54.480 54.480 55.172 -0.692 RESID 42 (A): CB 17.487 17.487 17.968 -0.481 RESID 42 (A): H 7.930 7.930 8.187 -0.257 RESID 43 (A): N 120.594 120.594 120.351 0.243 RESID 43 (A): HA 3.937 3.937 4.083 -0.146 RESID 43 (A): C 179.088 179.088 179.666 -0.578 RESID 43 (A): CA 55.100 55.100 54.716 0.384 RESID 43 (A): CB 17.635 17.635 18.095 -0.460 RESID 43 (A): H 8.639 8.639 8.143 0.495 RESID 44 (S): N 113.012 113.012 115.378 -2.366 RESID 44 (S): HA 3.966 3.966 4.181 -0.215 RESID 44 (S): C 176.898 176.898 176.652 0.246 RESID 44 (S): CA 61.139 61.139 61.027 0.112 RESID 44 (S): CB 62.347 62.347 62.875 -0.528 RESID 44 (S): H 8.193 8.193 8.094 0.099 RESID 45 (S): N 118.714 118.714 117.954 0.760 RESID 45 (S): HA 3.975 3.975 4.080 -0.105 RESID 45 (S): C 177.131 177.131 176.670 0.461 RESID 45 (S): CA 61.210 61.210 61.547 -0.337 RESID 45 (S): CB 62.255 62.255 62.884 -0.629 RESID 45 (S): H 7.944 7.944 7.978 -0.034 RESID 46 (I): N 122.912 122.912 121.087 1.825 RESID 46 (I): HA 3.757 3.757 3.686 0.071 RESID 46 (I): C 177.813 177.813 176.573 1.240 RESID 46 (I): CA 64.191 64.191 64.536 -0.345 RESID 46 (I): CB 36.926 36.926 37.956 -1.030 RESID 46 (I): H 8.028 8.028 7.956 0.072 RESID 47 (A): N 122.990 122.990 120.353 2.637 RESID 47 (A): HA 3.956 3.956 4.045 -0.089 RESID 47 (A): C 180.294 180.294 178.852 1.442 RESID 47 (A): CA 54.338 54.338 54.523 -0.185 RESID 47 (A): CB 17.702 17.702 18.810 -1.108 RESID 47 (A): H 8.333 8.333 7.719 0.614 RESID 48 (A): N 121.988 121.988 121.782 0.206 RESID 48 (A): HA 4.068 4.068 4.130 -0.062 RESID 48 (A): CA 54.421 54.421 53.206 1.215 RESID 48 (A): CB 17.702 17.702 19.473 -1.771 RESID 48 (A): H 7.879 7.879 7.692 0.187 RESID 49 (K): N 119.094 119.094 118.489 0.605 RESID 49 (K): HA 4.146 4.146 3.976 0.170 RESID 49 (K): C 179.649 179.649 175.589 4.060 RESID 49 (K): CA 57.157 57.157 56.804 0.353 RESID 49 (K): CB 31.330 31.330 32.144 -0.814 RESID 49 (K): H 7.727 7.727 8.146 -0.419 RESID 50 (M): N 120.498 120.498 121.134 -0.636 RESID 50 (M): HA 4.156 4.156 4.176 -0.020 RESID 50 (M): C 177.949 177.949 175.323 2.626 RESID 50 (M): CA 57.136 57.136 56.599 0.537 RESID 50 (M): CB 31.922 31.922 32.184 -0.262 RESID 50 (M): H 8.395 8.395 8.619 -0.224 RESID 51 (M): N 117.689 117.689 122.936 -5.247 RESID 51 (M): HA 4.222 4.222 4.408 -0.186 RESID 51 (M): C 177.674 177.674 175.661 2.013 RESID 51 (M): CA 57.638 57.638 56.834 0.804 RESID 51 (M): CB 31.785 31.785 33.423 -1.638 RESID 51 (M): H 8.234 8.234 8.315 -0.081 RESID 52 (S): N 114.385 114.385 112.904 1.481 RESID 52 (S): HA 4.001 4.001 4.438 -0.437 RESID 52 (S): C 176.079 176.079 173.814 2.265 RESID 52 (S): CA 59.911 59.911 58.910 1.000 RESID 52 (S): CB 62.624 62.624 63.762 -1.138 RESID 52 (S): H 7.893 7.893 7.915 -0.022 RESID 53 (T): N 117.304 117.304 117.348 -0.044 RESID 53 (T): HA 4.104 4.104 4.115 -0.011 RESID 53 (T): C 175.436 175.436 172.347 3.089 RESID 53 (T): CA 64.220 64.220 62.716 1.504 RESID 53 (T): CB 68.514 68.514 68.587 -0.073 RESID 53 (T): H 7.794 7.794 8.032 -0.238 RESID 54 (A): N 125.382 125.382 120.618 4.764 RESID 54 (A): HA 4.094 4.094 4.682 -0.588 RESID 54 (A): C 178.328 178.328 175.461 2.867 RESID 54 (A): CA 54.096 54.096 51.337 2.759 RESID 54 (A): CB 17.708 17.708 20.935 -3.227 RESID 54 (A): H 8.204 8.204 7.690 0.514 RESID 55 (A): N 119.929 119.929 123.466 -3.537 RESID 55 (A): HA 4.125 4.125 4.640 -0.515 RESID 55 (A): C 179.183 179.183 177.072 2.111 RESID 55 (A): CA 54.037 54.037 51.077 2.960 RESID 55 (A): CB 17.708 17.708 21.015 -3.307 RESID 55 (A): H 7.951 7.951 8.108 -0.157 RESID 56 (I): N 117.016 117.016 122.625 -5.609 RESID 56 (I): HA 3.950 3.950 4.079 -0.129 RESID 56 (I): C 177.222 177.222 175.516 1.706 RESID 56 (I): CA 62.184 62.184 62.182 0.002 RESID 56 (I): CB 37.073 37.073 35.634 1.439 RESID 56 (I): H 7.561 7.561 8.854 -1.293 RESID 57 (A): N 124.191 124.191 129.469 -5.278 RESID 57 (A): HA 4.177 4.177 4.294 -0.117 RESID 57 (A): C 178.190 178.190 177.802 0.388 RESID 57 (A): CA 53.536 53.536 52.742 0.793 RESID 57 (A): CB 17.929 17.929 19.757 -1.828 RESID 57 (A): H 7.982 7.982 8.240 -0.258 RESID 58 (N): N 116.132 116.132 118.277 -2.145 RESID 58 (N): HA 4.673 4.673 4.799 -0.126 RESID 58 (N): C 176.344 176.344 176.569 -0.225 RESID 58 (N): CA 53.477 53.477 53.898 -0.421 RESID 58 (N): CB 38.472 38.472 40.009 -1.537 RESID 58 (N): H 8.113 8.113 8.693 -0.580 RESID 59 (G): N 108.808 108.808 107.529 1.279 RESID 59 (G): C 174.958 174.958 173.237 1.721 RESID 59 (G): CA 45.655 45.655 45.203 0.452 RESID 59 (G): H 8.152 8.152 7.935 0.217 RESID 60 (G): N 108.832 108.832 108.447 0.385 RESID 60 (G): C 174.631 174.631 174.183 0.448 RESID 60 (G): CA 45.419 45.419 45.666 -0.247 RESID 60 (G): H 8.218 8.218 7.729 0.489 RESID 61 (G): N 108.966 108.966 109.861 -0.895 RESID 61 (G): C 174.594 174.594 174.501 0.093 RESID 61 (G): CA 45.360 45.360 44.883 0.477 RESID 61 (G): H 8.175 8.175 8.449 -0.274 RESID 62 (V): N 120.209 120.209 118.008 2.201 RESID 62 (V): HA 4.006 4.006 3.665 0.341 RESID 62 (V): C 176.077 176.077 175.037 1.040 RESID 62 (V): CA 62.390 62.390 62.882 -0.492 RESID 62 (V): CB 31.698 31.698 31.247 0.451 RESID 62 (V): H 7.882 7.882 8.127 -0.245 RESID 63 (A): N 126.966 126.966 126.782 0.184 RESID 63 (A): HA 4.026 4.026 4.122 -0.096 RESID 63 (A): C 178.064 178.064 175.444 2.620 RESID 63 (A): CA 52.503 52.503 52.369 0.134 RESID 63 (A): CB 18.225 18.225 19.039 -0.814 RESID 63 (A): H 8.237 8.237 8.336 -0.099 RESID 64 (A): N 123.432 123.432 125.196 -1.764 RESID 64 (A): HA 4.015 4.015 4.443 -0.428 RESID 64 (A): C 178.995 178.995 176.677 2.318 RESID 64 (A): CA 54.421 54.421 52.174 2.247 RESID 64 (A): CB 18.003 18.003 20.635 -2.632 RESID 64 (A): H 8.421 8.421 8.268 0.153 RESID 65 (G): N 105.577 105.577 111.547 -5.970 RESID 65 (G): C 176.367 176.367 174.493 1.874 RESID 65 (G): CA 46.244 46.244 44.695 1.549 RESID 65 (G): H 8.448 8.448 7.734 0.714 RESID 66 (S): N 117.656 117.656 116.553 1.103 RESID 66 (S): HA 4.394 4.394 4.203 0.191 RESID 66 (S): C 176.329 176.329 176.113 0.216 RESID 66 (S): CA 60.236 60.236 61.011 -0.775 RESID 66 (S): CB 62.476 62.476 62.958 -0.482 RESID 66 (S): H 7.899 7.899 8.711 -0.812 RESID 67 (L): N 122.743 122.743 118.344 4.399 RESID 67 (L): HA 4.050 4.050 4.025 0.025 RESID 67 (L): C 178.442 178.442 178.314 0.128 RESID 67 (L): CA 57.520 57.520 57.344 0.176 RESID 67 (L): CB 40.681 40.681 40.797 -0.116 RESID 67 (L): H 7.955 7.955 7.716 0.239 RESID 68 (V): N 118.400 118.400 118.297 0.103 RESID 68 (V): HA 3.471 3.471 3.579 -0.108 RESID 68 (V): C 177.297 177.297 177.695 -0.398 RESID 68 (V): CA 66.670 66.670 65.101 1.569 RESID 68 (V): CB 30.520 30.520 29.988 0.532 RESID 68 (V): H 8.039 8.039 8.227 -0.188 RESID 69 (A): N 121.927 121.927 122.002 -0.075 RESID 69 (A): HA 4.205 4.205 4.033 0.172 RESID 69 (A): C 181.258 181.258 179.741 1.517 RESID 69 (A): CA 54.982 54.982 55.179 -0.197 RESID 69 (A): CB 17.414 17.414 18.125 -0.711 RESID 69 (A): H 7.631 7.631 8.126 -0.495 RESID 70 (I): N 119.782 119.782 119.019 0.763 RESID 70 (I): HA 3.796 3.796 3.917 -0.121 RESID 70 (I): C 178.253 178.253 178.100 0.153 RESID 70 (I): CA 64.352 64.352 63.364 0.988 RESID 70 (I): CB 37.073 37.073 36.752 0.321 RESID 70 (I): H 7.841 7.841 7.374 0.467 RESID 71 (L): N 120.841 120.841 122.220 -1.379 RESID 71 (L): HA 3.937 3.937 3.916 0.021 RESID 71 (L): C 179.234 179.234 178.894 0.340 RESID 71 (L): CA 57.845 57.845 58.309 -0.463 RESID 71 (L): CB 40.019 40.019 40.957 -0.938 RESID 71 (L): H 8.190 8.190 8.267 -0.077 RESID 72 (Q): N 117.558 117.558 117.852 -0.294 RESID 72 (Q): HA 3.969 3.969 3.944 0.025 RESID 72 (Q): C 178.530 178.530 178.603 -0.073 RESID 72 (Q): CA 58.819 58.819 59.378 -0.559 RESID 72 (Q): CB 27.280 27.280 28.676 -1.396 RESID 72 (Q): H 8.489 8.489 8.303 0.186 RESID 73 (S): N 116.103 116.103 115.222 0.881 RESID 73 (S): HA 4.233 4.233 4.194 0.039 RESID 73 (S): C 177.243 177.243 176.588 0.655 RESID 73 (S): CA 61.044 61.044 61.480 -0.436 RESID 73 (S): CB 62.257 62.257 63.007 -0.750 RESID 73 (S): H 7.855 7.855 8.079 -0.224 RESID 74 (V): N 120.362 120.362 121.800 -1.438 RESID 74 (V): C 177.979 177.979 177.241 0.738 RESID 74 (V): CA 65.106 65.106 66.237 -1.131 RESID 74 (V): CB 30.741 30.741 31.757 -1.016 RESID 74 (V): H 8.030 8.030 7.961 0.069 RESID 75 (G): N 108.223 108.223 106.355 1.868 RESID 75 (G): C 174.913 174.913 175.490 -0.577 RESID 75 (G): CA 46.777 46.777 47.047 -0.270 RESID 75 (G): H 8.369 8.369 7.833 0.536 RESID 76 (A): N 123.550 123.550 124.495 -0.945 RESID 76 (A): HA 4.094 4.094 4.103 -0.009 RESID 76 (A): CA 54.598 54.598 54.911 -0.313 RESID 76 (A): CB 17.623 17.623 18.304 -0.681 RESID 76 (A): H 8.115 8.115 8.104 0.011 RESID 77 (A): N 120.410 120.410 120.948 -0.538 RESID 77 (A): C 178.988 178.988 179.594 -0.606 RESID 77 (A): CA 54.836 54.836 55.347 -0.511 RESID 77 (A): CB 17.510 17.510 17.920 -0.410 RESID 77 (A): H 8.632 8.632 8.350 0.282 RESID 78 (G): N 105.706 105.706 107.308 -1.602 RESID 78 (G): C 175.939 175.939 176.029 -0.090 RESID 78 (G): CA 46.118 46.118 47.009 -0.891 RESID 78 (G): H 8.196 8.196 7.798 0.398 RESID 79 (L): N 124.128 124.128 121.892 2.236 RESID 79 (L): CA 57.402 57.402 57.841 -0.439 RESID 79 (L): CB 40.387 40.387 41.868 -1.481 RESID 79 (L): H 8.449 8.449 8.086 0.363 RESID 80 (S): N 116.251 116.251 114.897 1.354 RESID 80 (S): C 179.153 179.153 176.602 2.551 RESID 80 (S): CA 61.023 61.023 62.044 -1.021 RESID 80 (S): CB 62.255 62.255 62.725 -0.470 RESID 80 (S): H 8.120 8.120 8.186 -0.066 RESID 81 (V): N 119.310 119.310 121.727 -2.417 RESID 81 (V): C 177.652 177.652 177.942 -0.290 RESID 81 (V): CA 65.076 65.076 66.398 -1.323 RESID 81 (V): CB 31.330 31.330 31.604 -0.274 RESID 81 (V): H 7.955 7.955 8.194 -0.239 RESID 82 (T): N 115.535 115.535 116.489 -0.954 RESID 82 (T): C 176.571 176.571 176.781 -0.210 RESID 82 (T): CA 66.434 66.434 67.213 -0.779 RESID 82 (T): CB 67.742 67.742 68.703 -0.961 RESID 82 (T): H 7.888 7.888 8.458 -0.570 RESID 83 (S): N 116.537 116.537 117.966 -1.429 RESID 83 (S): HA 4.040 4.040 4.007 0.033 RESID 83 (S): C 176.761 176.761 176.597 0.164 RESID 83 (S): CA 61.564 61.564 62.066 -0.502 RESID 83 (S): CB 62.009 62.009 63.080 -1.071 RESID 83 (S): H 8.212 8.212 8.034 0.178 RESID 84 (K): N 122.353 122.353 121.093 1.260 RESID 84 (K): HA 4.119 4.119 4.038 0.081 RESID 84 (K): C 172.812 172.812 178.378 -5.566 RESID 84 (K): CA 58.435 58.435 59.566 -1.131 RESID 84 (K): CB 31.477 31.477 32.414 -0.937 RESID 84 (K): H 7.642 7.642 8.270 -0.628 RESID 85 (V): N 119.348 119.348 117.847 1.501 RESID 85 (V): C 177.948 177.948 177.286 0.662 RESID 85 (V): CA 65.389 65.389 64.604 0.785 RESID 85 (V): CB 31.846 31.846 32.193 -0.347 RESID 85 (V): H 8.414 8.414 7.576 0.838 RESID 86 (I): N 118.769 118.769 117.388 1.381 RESID 86 (I): C 177.972 177.972 177.576 0.396 RESID 86 (I): CA 63.837 63.837 63.908 -0.071 RESID 86 (I): CB 36.632 36.632 38.187 -1.555 RESID 86 (I): H 8.169 8.169 7.755 0.414 RESID 87 (G): N 107.955 107.955 105.647 2.308 RESID 87 (G): C 176.571 176.571 173.808 2.763 RESID 87 (G): CA 46.511 46.511 44.702 1.809 RESID 87 (G): H 8.182 8.182 8.535 -0.353 RESID 88 (G): N 109.117 109.117 107.238 1.879 RESID 88 (G): C 175.524 175.524 173.573 1.951 RESID 88 (G): CA 45.832 45.832 45.560 0.272 RESID 88 (G): H 7.953 7.953 8.281 -0.328 RESID 89 (F): N 121.100 121.100 118.692 2.408 RESID 89 (F): C 176.367 176.367 174.295 2.072 RESID 89 (F): CA 56.900 56.900 57.082 -0.182 RESID 89 (F): CB 38.832 38.832 38.808 0.024 RESID 89 (F): H 8.000 8.000 7.760 0.240 RESID 90 (A): N 122.834 122.834 124.442 -1.608 RESID 90 (A): C 178.348 178.348 176.468 1.880 RESID 90 (A): CA 55.277 55.277 52.322 2.955 RESID 90 (A): CB 17.414 17.414 18.114 -0.700 RESID 90 (A): H 8.322 8.322 8.557 -0.235 RESID 91 (G): N 106.688 106.688 109.099 -2.411 RESID 91 (G): C 175.878 175.878 173.027 2.851 RESID 91 (G): CA 45.626 45.626 44.389 1.237 RESID 91 (G): H 8.000 8.000 8.074 -0.074 RESID 92 (T): N 115.689 115.689 112.223 3.466 RESID 92 (T): C 178.476 178.476 172.194 6.282 RESID 92 (T): CA 63.364 63.364 63.029 0.335 RESID 92 (T): CB 69.619 69.619 68.185 1.434 RESID 92 (T): H 7.754 7.754 8.179 -0.425 RESID 93 (A): N 124.835 124.835 125.273 -0.438 RESID 93 (A): CA 54.311 54.311 51.514 2.797 RESID 93 (A): CB 17.679 17.679 21.191 -3.512 RESID 93 (A): H 7.919 7.919 7.839 0.080 RESID 94 (L): N 117.445 117.445 120.170 -2.725 RESID 94 (L): CA 56.782 56.782 54.876 1.906 RESID 94 (L): CB 40.902 40.902 42.161 -1.259 RESID 94 (L): H 8.037 8.037 8.525 -0.488 RESID 95 (G): N 106.296 106.296 110.840 -4.544 RESID 95 (G): C 175.851 175.851 173.295 2.556 RESID 95 (G): CA 46.570 46.570 44.608 1.962 RESID 95 (G): H 7.900 7.900 7.756 0.144 RESID 96 (A): N 123.872 123.872 123.989 -0.117 RESID 96 (A): CA 54.126 54.126 51.627 2.499 RESID 96 (A): CB 17.587 17.587 17.464 0.123 RESID 96 (A): H 7.804 7.804 8.405 -0.601 RESID 97 (W): N 120.348 120.348 120.045 0.303 RESID 97 (W): C 176.857 176.857 175.187 1.670 RESID 97 (W): CA 56.900 56.900 57.493 -0.593 RESID 97 (W): H 8.385 8.385 8.204 0.181 RESID 98 (L): N 117.756 117.756 126.870 -9.114 RESID 98 (L): C 177.659 177.659 176.532 1.127 RESID 98 (L): CA 55.103 55.103 53.940 1.163 RESID 98 (L): CB 41.418 41.418 42.917 -1.499 RESID 98 (L): H 7.880 7.880 8.368 -0.488 RESID 99 (G): N 107.285 107.285 110.025 -2.740 RESID 99 (G): C 173.815 173.815 174.472 -0.657 RESID 99 (G): CA 44.947 44.947 45.332 -0.385 RESID 99 (G): H 7.694 7.694 8.307 -0.613 RESID 100 (S): N 117.139 117.139 117.132 0.007 RESID 100 (S): C 172.179 172.179 172.406 -0.227 RESID 100 (S): CA 56.015 56.015 56.948 -0.933 RESID 100 (S): CB 62.771 62.771 64.343 -1.572 RESID 100 (S): H 8.030 8.030 8.332 -0.302 RESID 102 (P): C 177.073 177.073 175.997 1.076 RESID 102 (P): CA 62.199 62.199 62.989 -0.789 RESID 102 (P): CB 31.211 31.211 30.403 0.808 RESID 103 (S): N 117.115 117.115 118.972 -1.857 RESID 103 (S): C 173.898 173.898 174.045 -0.147 RESID 103 (S): CA 57.904 57.904 57.665 0.239 RESID 103 (S): CB 63.360 63.360 65.093 -1.733 RESID 103 (S): H 8.345 8.345 8.319 0.026 N HA C CA CB H RESID 3 (K): -1.032 -0.275 1.369 0.546 -0.804 -0.321 RESID 4 (E): -0.713 0.232 1.765 -0.145 -0.919 -0.242 RESID 5 (S): -1.951 -0.729 -0.218 0.899 -0.120 -0.092 RESID 6 (G): -4.093 ----- -0.043 0.098 ----- -0.585 RESID 7 (W): 0.864 0.236 1.439 1.064 -1.052 0.284 RESID 8 (D): -0.152 -0.112 0.823 1.576 -1.264 0.106 RESID 9 (S): -1.305 -0.832 ----- 2.298 -2.838 -0.113 RESID 10 (G): 0.065 ----- -1.086 1.099 ----- -0.121 RESID 11 (R): 0.192 -0.372 -0.184 0.651 -1.216 -0.396 RESID 12 (A): -0.315 0.017 0.774 -0.160 -0.605 -0.456 RESID 13 (A): 0.377 0.151 -0.658 -0.392 -0.724 -0.309 RESID 14 (V): -1.642 -0.099 -0.638 0.886 -0.093 -0.292 RESID 15 (A): -0.440 0.027 0.999 -0.194 -0.544 0.474 RESID 16 (A): 1.611 0.062 0.953 -0.250 -0.895 -0.042 RESID 17 (V): 2.180 -0.093 0.654 1.929 -0.467 0.624 RESID 18 (V): -0.567 ----- 0.906 2.250 -1.577 0.698 RESID 19 (G): -0.816 ----- 1.618 -0.646 ----- 0.443 RESID 20 (G): -2.403 ----- -1.203 1.720 ----- -0.049 RESID 21 (V): 2.228 ----- -0.045 -2.969 -0.369 0.210 RESID 23 (A): 3.905 0.208 -0.728 -1.272 -1.780 -0.073 RESID 24 (V): 1.403 0.072 -0.290 -0.978 0.211 -0.040 RESID 25 (G): 0.006 ----- -0.165 -0.237 ----- 0.269 RESID 26 (T): 0.054 ----- -0.253 -0.038 -0.351 -0.192 RESID 27 (V): 0.164 0.113 -0.210 -0.831 -1.010 -0.451 RESID 28 (L): -0.964 0.018 1.250 -0.767 -1.690 0.325 RESID 29 (V): 1.142 0.168 0.779 -0.324 -1.028 -0.174 RESID 30 (A): 1.807 0.155 1.110 -0.143 -0.793 -0.178 RESID 31 (L): -0.726 0.243 -0.081 -1.307 -1.014 -0.022 RESID 32 (S): 1.089 -0.156 0.772 -0.269 -0.490 -0.072 RESID 33 (A): 0.689 -0.287 1.860 2.801 0.567 0.049 RESID 34 (M): -1.084 -0.397 0.470 -0.070 0.067 -0.006 RESID 35 (G): -1.335 ----- 1.449 0.205 ----- 0.032 RESID 36 (F): 2.179 -0.187 2.475 1.510 -1.632 -0.026 RESID 37 (T): -2.483 -0.183 1.959 3.333 -0.335 0.757 RESID 38 (S): -6.153 -0.460 1.789 0.790 -0.637 -0.518 RESID 39 (V): -2.163 0.232 -0.836 -1.146 -1.140 -0.099 RESID 40 (G): 0.974 ----- -0.496 -0.559 ----- -0.185 RESID 41 (I): 0.065 0.158 0.472 0.585 0.529 -0.015 RESID 42 (A): 3.502 0.132 -0.221 -0.692 -0.481 -0.257 RESID 43 (A): 0.243 -0.146 -0.578 0.384 -0.460 0.495 RESID 44 (S): -2.366 -0.215 0.246 0.112 -0.528 0.099 RESID 45 (S): 0.760 -0.105 0.461 -0.337 -0.629 -0.034 RESID 46 (I): 1.825 0.071 1.240 -0.345 -1.030 0.072 RESID 47 (A): 2.637 -0.089 1.442 -0.185 -1.108 0.614 RESID 48 (A): 0.206 -0.062 ----- 1.215 -1.771 0.187 RESID 49 (K): 0.605 0.170 4.060 0.353 -0.814 -0.419 RESID 50 (M): -0.636 -0.020 2.626 0.537 -0.262 -0.224 RESID 51 (M): -5.247 -0.186 2.013 0.804 -1.638 -0.081 RESID 52 (S): 1.481 -0.437 2.265 1.000 -1.138 -0.022 RESID 53 (T): -0.044 -0.011 3.089 1.504 -0.073 -0.238 RESID 54 (A): 4.764 -0.588 2.867 2.759 -3.227 0.514 RESID 55 (A): -3.537 -0.515 2.111 2.960 -3.307 -0.157 RESID 56 (I): -5.609 -0.129 1.706 0.002 1.439 -1.293 RESID 57 (A): -5.278 -0.117 0.388 0.793 -1.828 -0.258 RESID 58 (N): -2.145 -0.126 -0.225 -0.421 -1.537 -0.580 RESID 59 (G): 1.279 ----- 1.721 0.452 ----- 0.217 RESID 60 (G): 0.385 ----- 0.448 -0.247 ----- 0.489 RESID 61 (G): -0.895 ----- 0.093 0.477 ----- -0.274 RESID 62 (V): 2.201 0.341 1.040 -0.492 0.451 -0.245 RESID 63 (A): 0.184 -0.096 2.620 0.134 -0.814 -0.099 RESID 64 (A): -1.764 -0.428 2.318 2.247 -2.632 0.153 RESID 65 (G): -5.970 ----- 1.874 1.549 ----- 0.714 RESID 66 (S): 1.103 0.191 0.216 -0.775 -0.482 -0.812 RESID 67 (L): 4.399 0.025 0.128 0.176 -0.116 0.239 RESID 68 (V): 0.103 -0.108 -0.398 1.569 0.532 -0.188 RESID 69 (A): -0.075 0.172 1.517 -0.197 -0.711 -0.495 RESID 70 (I): 0.763 -0.121 0.153 0.988 0.321 0.467 RESID 71 (L): -1.379 0.021 0.340 -0.463 -0.938 -0.077 RESID 72 (Q): -0.294 0.025 -0.073 -0.559 -1.396 0.186 RESID 73 (S): 0.881 0.039 0.655 -0.436 -0.750 -0.224 RESID 74 (V): -1.438 ----- 0.738 -1.131 -1.016 0.069 RESID 75 (G): 1.868 ----- -0.577 -0.270 ----- 0.536 RESID 76 (A): -0.945 -0.009 ----- -0.313 -0.681 0.011 RESID 77 (A): -0.538 ----- -0.606 -0.511 -0.410 0.282 RESID 78 (G): -1.602 ----- -0.090 -0.891 ----- 0.398 RESID 79 (L): 2.236 ----- ----- -0.439 -1.481 0.363 RESID 80 (S): 1.354 ----- 2.551 -1.021 -0.470 -0.066 RESID 81 (V): -2.417 ----- -0.290 -1.323 -0.274 -0.239 RESID 82 (T): -0.954 ----- -0.210 -0.779 -0.961 -0.570 RESID 83 (S): -1.429 0.033 0.164 -0.502 -1.071 0.178 RESID 84 (K): 1.260 0.081 -5.566 -1.131 -0.937 -0.628 RESID 85 (V): 1.501 ----- 0.662 0.785 -0.347 0.838 RESID 86 (I): 1.381 ----- 0.396 -0.071 -1.555 0.414 RESID 87 (G): 2.308 ----- 2.763 1.809 ----- -0.353 RESID 88 (G): 1.879 ----- 1.951 0.272 ----- -0.328 RESID 89 (F): 2.408 ----- 2.072 -0.182 0.024 0.240 RESID 90 (A): -1.608 ----- 1.880 2.955 -0.700 -0.235 RESID 91 (G): -2.411 ----- 2.851 1.237 ----- -0.074 RESID 92 (T): 3.466 ----- 6.282 0.335 1.434 -0.425 RESID 93 (A): -0.438 ----- ----- 2.797 -3.512 0.080 RESID 94 (L): -2.725 ----- ----- 1.906 -1.259 -0.488 RESID 95 (G): -4.544 ----- 2.556 1.962 ----- 0.144 RESID 96 (A): -0.117 ----- ----- 2.499 0.123 -0.601 RESID 97 (W): 0.303 ----- 1.670 -0.593 ----- 0.181 RESID 98 (L): -9.114 ----- 1.127 1.163 -1.499 -0.488 RESID 99 (G): -2.740 ----- -0.657 -0.385 ----- -0.613 RESID 100 (S): 0.007 ----- -0.227 -0.933 -1.572 -0.302 RESID 102 (P): ----- ----- 1.076 -0.789 0.808 ----- RESID 103 (S): -1.857 ----- -0.147 0.239 -1.733 0.026 DATA CS_STAT_INFO N RMS: 2.354 ppm Count: 99 Average Difference: 0.342 +/- 2.341 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 89 Average Difference: 0.030 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 1.631 ppm Count: 93 Average Difference: -0.817 +/- 1.419 ppm DATA CS_STAT_INFO CA RMS: 1.221 ppm Count: 100 Average Difference: -0.345 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 1.230 ppm Count: 80 Average Difference: 0.825 +/- 0.918 ppm DATA CS_STAT_INFO HN RMS: 0.374 ppm Count: 99 Average Difference: 0.042 +/- 0.374 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.366 109.366 110.670 -1.304 RESID 2 (G): C 174.543 174.543 173.963 0.580 RESID 2 (G): CA 45.695 45.695 44.534 1.161 RESID 2 (G): H 8.271 8.271 7.930 0.341 RESID 3 (K): N 121.129 121.129 122.225 -1.096 RESID 3 (K): HA 4.132 4.132 4.380 -0.248 RESID 3 (K): C 177.234 177.234 175.413 1.821 RESID 3 (K): CA 56.812 56.812 56.707 0.105 RESID 3 (K): CB 31.846 31.846 33.451 -1.605 RESID 3 (K): H 8.057 8.057 8.506 -0.449 RESID 4 (E): N 120.318 120.318 120.715 -0.397 RESID 4 (E): HA 4.155 4.155 4.313 -0.158 RESID 4 (E): C 176.857 176.857 174.661 2.196 RESID 4 (E): CA 56.871 56.871 56.419 0.452 RESID 4 (E): CB 28.388 28.388 31.863 -3.475 RESID 4 (E): H 8.398 8.398 8.605 -0.207 RESID 5 (S): N 115.504 115.504 119.553 -4.049 RESID 5 (S): HA 3.843 3.843 4.738 -0.895 RESID 5 (S): C 175.337 175.337 174.669 0.668 RESID 5 (S): CA 58.524 58.524 57.923 0.601 RESID 5 (S): CB 63.360 63.360 62.531 0.829 RESID 5 (S): H 8.089 8.089 8.631 -0.542 RESID 6 (G): N 110.761 110.761 113.307 -2.546 RESID 6 (G): C 174.581 174.581 172.923 1.658 RESID 6 (G): CA 45.566 45.566 44.924 0.642 RESID 6 (G): H 8.197 8.197 8.392 -0.195 RESID 7 (W): N 121.800 121.800 120.675 1.125 RESID 7 (W): HA 4.560 4.560 4.986 -0.426 RESID 7 (W): C 176.920 176.920 173.419 3.501 RESID 7 (W): CA 58.081 58.081 56.413 1.668 RESID 7 (W): CB 28.679 28.679 30.071 -1.392 RESID 7 (W): H 8.184 8.184 7.088 1.096 RESID 8 (D): N 121.132 121.132 119.515 1.617 RESID 8 (D): HA 4.395 4.395 4.761 -0.366 RESID 8 (D): C 176.941 176.941 175.373 1.568 RESID 8 (D): CA 56.244 56.244 54.577 1.667 RESID 8 (D): CB 39.945 39.945 41.991 -2.046 RESID 8 (D): H 8.332 8.332 8.438 -0.106 RESID 9 (S): N 116.148 116.148 115.416 0.732 RESID 9 (S): HA 3.861 3.861 4.914 -1.053 RESID 9 (S): CA 60.081 60.081 56.998 3.083 RESID 9 (S): CB 62.255 62.255 66.506 -4.251 RESID 9 (S): H 8.129 8.129 8.017 0.112 RESID 10 (G): N 110.747 110.747 110.029 0.718 RESID 10 (G): C 174.682 174.682 175.460 -0.778 RESID 10 (G): CA 46.600 46.600 44.178 2.422 RESID 10 (G): H 8.216 8.216 8.494 -0.278 RESID 11 (R): N 121.405 121.405 120.313 1.092 RESID 11 (R): HA 3.857 3.857 4.046 -0.189 RESID 11 (R): C 178.328 178.328 179.111 -0.783 RESID 11 (R): CA 59.085 59.085 58.895 0.190 RESID 11 (R): CB 29.047 29.047 30.179 -1.132 RESID 11 (R): H 8.158 8.158 8.549 -0.391 RESID 12 (A): N 122.167 122.167 120.582 1.585 RESID 12 (A): HA 4.100 4.100 4.083 0.017 RESID 12 (A): C 180.129 180.129 179.281 0.848 RESID 12 (A): CA 54.392 54.392 54.757 -0.365 RESID 12 (A): CB 17.414 17.414 17.989 -0.575 RESID 12 (A): H 7.963 7.963 8.463 -0.500 RESID 13 (A): N 122.150 122.150 121.600 0.550 RESID 13 (A): HA 4.037 4.037 3.966 0.071 RESID 13 (A): C 179.095 179.095 179.663 -0.568 RESID 13 (A): CA 54.716 54.716 54.879 -0.163 RESID 13 (A): CB 17.561 17.561 17.846 -0.284 RESID 13 (A): H 7.881 7.881 7.628 0.253 RESID 14 (V): N 117.107 117.107 118.602 -1.495 RESID 14 (V): HA 3.480 3.480 3.572 -0.092 RESID 14 (V): C 177.586 177.586 178.195 -0.609 RESID 14 (V): CA 66.198 66.198 66.367 -0.169 RESID 14 (V): CB 30.520 30.520 31.013 -0.493 RESID 14 (V): H 7.888 7.888 8.100 -0.212 RESID 15 (A): N 121.333 121.333 121.850 -0.517 RESID 15 (A): HA 3.981 3.981 3.974 0.007 RESID 15 (A): C 180.373 180.373 179.308 1.065 RESID 15 (A): CA 55.011 55.011 55.187 -0.176 RESID 15 (A): CB 17.252 17.252 17.842 -0.590 RESID 15 (A): H 8.037 8.037 7.877 0.160 RESID 16 (A): N 121.158 121.158 120.875 0.283 RESID 16 (A): HA 4.146 4.146 4.164 -0.018 RESID 16 (A): C 179.828 179.828 179.109 0.719 RESID 16 (A): CA 54.451 54.451 54.881 -0.430 RESID 16 (A): CB 17.487 17.487 18.536 -1.049 RESID 16 (A): H 7.819 7.819 7.831 -0.012 RESID 17 (V): N 118.417 118.417 117.081 1.336 RESID 17 (V): HA 3.778 3.778 3.945 -0.167 RESID 17 (V): C 178.020 178.020 177.047 0.973 RESID 17 (V): CA 65.578 65.578 63.984 1.594 RESID 17 (V): CB 31.085 31.085 31.495 -0.410 RESID 17 (V): H 7.848 7.848 7.703 0.145 RESID 18 (V): N 119.240 119.240 119.426 -0.186 RESID 18 (V): C 177.719 177.719 176.558 1.161 RESID 18 (V): CA 65.991 65.991 64.777 1.214 RESID 18 (V): CB 30.187 30.187 32.264 -2.077 RESID 18 (V): H 8.377 8.377 7.521 0.856 RESID 19 (G): N 106.009 106.009 106.453 -0.444 RESID 19 (G): C 176.212 176.212 174.175 2.037 RESID 19 (G): CA 46.244 46.244 46.557 -0.313 RESID 19 (G): H 8.122 8.122 8.048 0.074 RESID 20 (G): N 110.216 110.216 111.003 -0.787 RESID 20 (G): C 174.097 174.097 175.134 -1.037 RESID 20 (G): CA 46.334 46.334 44.601 1.733 RESID 20 (G): H 8.039 8.039 8.004 0.035 RESID 21 (V): N 121.188 121.188 119.504 1.684 RESID 21 (V): C 177.073 177.073 177.386 -0.313 RESID 21 (V): CA 62.574 62.574 65.207 -2.634 RESID 21 (V): CB 30.790 30.790 31.415 -0.625 RESID 21 (V): H 7.983 7.983 7.897 0.086 RESID 23 (A): N 125.091 125.091 122.035 3.056 RESID 23 (A): HA 4.260 4.260 4.087 0.173 RESID 23 (A): C 179.523 179.523 179.818 -0.295 RESID 23 (A): CA 53.683 53.683 55.306 -1.623 RESID 23 (A): CB 16.383 16.383 18.056 -1.673 RESID 23 (A): H 8.036 8.036 7.462 0.574 RESID 24 (V): N 118.793 118.793 115.229 3.564 RESID 24 (V): HA 3.708 3.708 3.871 -0.163 RESID 24 (V): C 177.901 177.901 178.016 -0.115 RESID 24 (V): CA 65.430 65.430 65.733 -0.303 RESID 24 (V): CB 31.318 31.318 31.327 -0.009 RESID 24 (V): H 8.195 8.195 7.937 0.258 RESID 25 (G): N 108.367 108.367 109.770 -1.403 RESID 25 (G): C 175.424 175.424 175.532 -0.108 RESID 25 (G): CA 47.334 47.334 47.560 -0.226 RESID 25 (G): H 8.651 8.651 8.206 0.445 RESID 26 (T): N 116.448 116.448 119.814 -3.366 RESID 26 (T): C 176.843 176.843 176.974 -0.131 RESID 26 (T): CA 65.962 65.962 67.396 -1.434 RESID 26 (T): CB 68.414 68.414 68.900 -0.486 RESID 26 (T): H 7.975 7.975 8.484 -0.509 RESID 27 (V): N 122.810 122.810 120.912 1.898 RESID 27 (V): HA 3.719 3.719 3.731 -0.012 RESID 27 (V): C 177.618 177.618 177.311 0.307 RESID 27 (V): CA 65.726 65.726 66.255 -0.529 RESID 27 (V): CB 30.667 30.667 31.333 -0.666 RESID 27 (V): H 7.559 7.559 8.038 -0.479 RESID 28 (L): N 119.566 119.566 120.666 -1.100 RESID 28 (L): HA 3.953 3.953 3.981 -0.028 RESID 28 (L): C 179.666 179.666 178.755 0.911 RESID 28 (L): CA 57.845 57.845 58.317 -0.472 RESID 28 (L): CB 40.166 40.166 41.970 -1.804 RESID 28 (L): H 8.086 8.086 7.628 0.458 RESID 29 (V): N 119.468 119.468 118.196 1.272 RESID 29 (V): HA 3.653 3.653 3.485 0.168 RESID 29 (V): C 178.639 178.639 178.345 0.294 RESID 29 (V): CA 65.473 65.473 66.427 -0.954 RESID 29 (V): CB 30.609 30.609 31.047 -0.438 RESID 29 (V): H 8.066 8.066 8.535 -0.469 RESID 30 (A): N 124.255 124.255 122.134 2.121 RESID 30 (A): HA 4.165 4.165 4.029 0.137 RESID 30 (A): C 180.303 180.303 179.578 0.725 RESID 30 (A): CA 54.834 54.834 55.127 -0.293 RESID 30 (A): CB 17.708 17.708 18.460 -0.752 RESID 30 (A): H 7.688 7.688 7.824 -0.136 RESID 31 (L): N 118.268 118.268 119.064 -0.796 RESID 31 (L): HA 4.141 4.141 4.001 0.140 RESID 31 (L): C 179.271 179.271 179.335 -0.064 RESID 31 (L): CA 57.078 57.078 57.776 -0.698 RESID 31 (L): CB 40.902 40.902 41.603 -0.701 RESID 31 (L): H 8.326 8.326 7.922 0.404 RESID 32 (S): N 114.984 114.984 113.781 1.203 RESID 32 (S): HA 3.952 3.952 4.095 -0.143 RESID 32 (S): C 176.284 176.284 175.117 1.167 RESID 32 (S): CA 60.885 60.885 60.428 0.456 RESID 32 (S): CB 62.410 62.410 63.535 -1.125 RESID 32 (S): H 8.062 8.062 8.193 -0.131 RESID 33 (A): N 124.588 124.588 121.409 3.179 RESID 33 (A): HA 4.225 4.225 4.223 0.002 RESID 33 (A): C 179.033 179.033 176.055 2.978 RESID 33 (A): CA 53.713 53.713 52.280 1.433 RESID 33 (A): CB 17.929 17.929 20.034 -2.105 RESID 33 (A): H 7.813 7.813 7.889 -0.076 RESID 34 (M): N 116.808 116.808 115.250 1.558 RESID 34 (M): HA 4.285 4.285 4.478 -0.193 RESID 34 (M): C 176.807 176.807 175.820 0.987 RESID 34 (M): CA 56.576 56.576 56.515 0.061 RESID 34 (M): CB 32.435 32.435 33.698 -1.263 RESID 34 (M): H 7.691 7.691 8.034 -0.343 RESID 35 (G): N 107.020 107.020 108.363 -1.343 RESID 35 (G): C 174.493 174.493 174.396 0.097 RESID 35 (G): CA 45.065 45.065 45.566 -0.501 RESID 35 (G): H 7.793 7.793 8.271 -0.478 RESID 36 (F): N 120.285 120.285 118.459 1.826 RESID 36 (F): HA 4.507 4.507 4.791 -0.284 RESID 36 (F): C 176.876 176.876 173.911 2.965 RESID 36 (F): CA 58.937 58.937 58.075 0.862 RESID 36 (F): CB 38.178 38.178 39.236 -1.058 RESID 36 (F): H 8.215 8.215 7.840 0.375 RESID 37 (T): N 114.008 114.008 118.276 -4.268 RESID 37 (T): HA 4.080 4.080 4.401 -0.321 RESID 37 (T): C 175.751 175.751 173.850 1.901 RESID 37 (T): CA 64.220 64.220 62.318 1.902 RESID 37 (T): CB 68.514 68.514 69.802 -1.288 RESID 37 (T): H 8.111 8.111 7.791 0.320 RESID 38 (S): N 116.646 116.646 118.939 -2.293 RESID 38 (S): HA 3.918 3.918 4.390 -0.472 RESID 38 (S): C 176.744 176.744 175.202 1.542 RESID 38 (S): CA 59.911 59.911 59.506 0.405 RESID 38 (S): CB 62.624 62.624 63.301 -0.677 RESID 38 (S): H 8.079 8.079 8.353 -0.274 RESID 39 (V): N 121.929 121.929 123.371 -1.442 RESID 39 (V): HA 3.909 3.909 3.849 0.060 RESID 39 (V): C 177.033 177.033 177.342 -0.309 RESID 39 (V): CA 64.988 64.988 66.191 -1.203 RESID 39 (V): CB 30.667 30.667 31.532 -0.865 RESID 39 (V): H 7.985 7.985 7.997 -0.012 RESID 40 (G): N 108.633 108.633 107.826 0.807 RESID 40 (G): C 176.038 176.038 176.330 -0.292 RESID 40 (G): CA 46.865 46.865 47.724 -0.859 RESID 40 (G): H 8.267 8.267 8.301 -0.034 RESID 41 (I): N 122.466 122.466 122.966 -0.500 RESID 41 (I): HA 3.871 3.871 3.674 0.197 RESID 41 (I): C 178.363 178.363 178.043 0.320 RESID 41 (I): CA 63.515 63.515 64.357 -0.842 RESID 41 (I): CB 37.238 37.238 37.613 -0.375 RESID 41 (I): H 7.865 7.865 7.911 -0.046 RESID 42 (A): N 125.064 125.064 121.835 3.229 RESID 42 (A): HA 4.099 4.099 3.881 0.218 RESID 42 (A): C 179.385 179.385 179.092 0.293 RESID 42 (A): CA 54.480 54.480 54.990 -0.510 RESID 42 (A): CB 17.487 17.487 17.954 -0.467 RESID 42 (A): H 7.930 7.930 8.134 -0.204 RESID 43 (A): N 120.594 120.594 120.450 0.144 RESID 43 (A): HA 3.937 3.937 4.067 -0.130 RESID 43 (A): C 179.088 179.088 179.826 -0.738 RESID 43 (A): CA 55.100 55.100 54.703 0.397 RESID 43 (A): CB 17.635 17.635 17.980 -0.345 RESID 43 (A): H 8.639 8.639 8.101 0.538 RESID 44 (S): N 113.012 113.012 115.344 -2.332 RESID 44 (S): HA 3.966 3.966 4.192 -0.226 RESID 44 (S): C 176.898 176.898 176.744 0.154 RESID 44 (S): CA 61.139 61.139 61.690 -0.551 RESID 44 (S): CB 62.347 62.347 63.073 -0.726 RESID 44 (S): H 8.193 8.193 8.113 0.080 RESID 45 (S): N 118.714 118.714 118.223 0.491 RESID 45 (S): HA 3.975 3.975 4.147 -0.172 RESID 45 (S): C 177.131 177.131 176.899 0.232 RESID 45 (S): CA 61.210 61.210 62.226 -1.016 RESID 45 (S): CB 62.255 62.255 63.029 -0.774 RESID 45 (S): H 7.944 7.944 8.173 -0.229 RESID 46 (I): N 122.912 122.912 120.750 2.162 RESID 46 (I): HA 3.757 3.757 3.786 -0.029 RESID 46 (I): C 177.813 177.813 177.804 0.009 RESID 46 (I): CA 64.191 64.191 64.049 0.142 RESID 46 (I): CB 36.926 36.926 37.106 -0.180 RESID 46 (I): H 8.028 8.028 8.075 -0.047 RESID 47 (A): N 122.990 122.990 122.589 0.401 RESID 47 (A): HA 3.956 3.956 4.001 -0.045 RESID 47 (A): C 180.294 180.294 179.098 1.196 RESID 47 (A): CA 54.338 54.338 54.289 0.049 RESID 47 (A): CB 17.702 17.702 18.769 -1.067 RESID 47 (A): H 8.333 8.333 7.756 0.577 RESID 48 (A): N 121.988 121.988 122.536 -0.548 RESID 48 (A): HA 4.068 4.068 3.959 0.109 RESID 48 (A): CA 54.421 54.421 53.071 1.350 RESID 48 (A): CB 17.702 17.702 19.244 -1.542 RESID 48 (A): H 7.879 7.879 8.122 -0.243 RESID 49 (K): N 119.094 119.094 117.276 1.818 RESID 49 (K): HA 4.146 4.146 3.970 0.176 RESID 49 (K): C 179.649 179.649 175.846 3.803 RESID 49 (K): CA 57.157 57.157 57.120 0.037 RESID 49 (K): CB 31.330 31.330 31.051 0.279 RESID 49 (K): H 7.727 7.727 8.028 -0.301 RESID 50 (M): N 120.498 120.498 117.841 2.657 RESID 50 (M): HA 4.156 4.156 4.493 -0.337 RESID 50 (M): C 177.949 177.949 176.052 1.897 RESID 50 (M): CA 57.136 57.136 55.514 1.622 RESID 50 (M): CB 31.922 31.922 32.743 -0.821 RESID 50 (M): H 8.395 8.395 8.249 0.146 RESID 51 (M): N 117.689 117.689 121.118 -3.429 RESID 51 (M): HA 4.222 4.222 4.189 0.033 RESID 51 (M): C 177.674 177.674 174.768 2.906 RESID 51 (M): CA 57.638 57.638 55.507 2.131 RESID 51 (M): CB 31.785 31.785 32.617 -0.833 RESID 51 (M): H 8.234 8.234 8.257 -0.023 RESID 52 (S): N 114.385 114.385 116.717 -2.332 RESID 52 (S): HA 4.001 4.001 4.520 -0.519 RESID 52 (S): C 176.079 176.079 174.623 1.456 RESID 52 (S): CA 59.911 59.911 58.073 1.838 RESID 52 (S): CB 62.624 62.624 64.068 -1.444 RESID 52 (S): H 7.893 7.893 8.225 -0.332 RESID 53 (T): N 117.304 117.304 116.889 0.415 RESID 53 (T): HA 4.104 4.104 4.276 -0.172 RESID 53 (T): C 175.436 175.436 173.919 1.517 RESID 53 (T): CA 64.220 64.220 62.810 1.410 RESID 53 (T): CB 68.514 68.514 68.473 0.041 RESID 53 (T): H 7.794 7.794 8.229 -0.435 RESID 54 (A): N 125.382 125.382 129.350 -3.968 RESID 54 (A): HA 4.094 4.094 4.540 -0.446 RESID 54 (A): C 178.328 178.328 175.371 2.957 RESID 54 (A): CA 54.096 54.096 52.349 1.747 RESID 54 (A): CB 17.708 17.708 20.482 -2.774 RESID 54 (A): H 8.204 8.204 8.174 0.030 RESID 55 (A): N 119.929 119.929 123.827 -3.898 RESID 55 (A): HA 4.125 4.125 4.741 -0.616 RESID 55 (A): C 179.183 179.183 176.743 2.440 RESID 55 (A): CA 54.037 54.037 52.002 2.035 RESID 55 (A): CB 17.708 17.708 19.399 -1.691 RESID 55 (A): H 7.951 7.951 8.211 -0.260 RESID 56 (I): N 117.016 117.016 120.064 -3.048 RESID 56 (I): HA 3.950 3.950 4.039 -0.089 RESID 56 (I): C 177.222 177.222 175.491 1.731 RESID 56 (I): CA 62.184 62.184 61.073 1.111 RESID 56 (I): CB 37.073 37.073 36.272 0.801 RESID 56 (I): H 7.561 7.561 8.168 -0.607 RESID 57 (A): N 124.191 124.191 128.382 -4.191 RESID 57 (A): HA 4.177 4.177 3.975 0.202 RESID 57 (A): C 178.190 178.190 176.029 2.161 RESID 57 (A): CA 53.536 53.536 52.295 1.241 RESID 57 (A): CB 17.929 17.929 17.296 0.633 RESID 57 (A): H 7.982 7.982 8.254 -0.272 RESID 58 (N): N 116.132 116.132 115.601 0.531 RESID 58 (N): HA 4.673 4.673 4.366 0.307 RESID 58 (N): C 176.344 176.344 173.323 3.021 RESID 58 (N): CA 53.477 53.477 53.976 -0.499 RESID 58 (N): CB 38.472 38.472 38.790 -0.318 RESID 58 (N): H 8.113 8.113 8.560 -0.447 RESID 59 (G): N 108.808 108.808 107.016 1.792 RESID 59 (G): C 174.958 174.958 173.072 1.886 RESID 59 (G): CA 45.655 45.655 45.382 0.273 RESID 59 (G): H 8.152 8.152 8.178 -0.026 RESID 60 (G): N 108.832 108.832 109.330 -0.498 RESID 60 (G): C 174.631 174.631 174.052 0.579 RESID 60 (G): CA 45.419 45.419 45.831 -0.412 RESID 60 (G): H 8.218 8.218 8.350 -0.132 RESID 61 (G): N 108.966 108.966 113.222 -4.256 RESID 61 (G): C 174.594 174.594 173.721 0.873 RESID 61 (G): CA 45.360 45.360 44.794 0.567 RESID 61 (G): H 8.175 8.175 8.188 -0.013 RESID 62 (V): N 120.209 120.209 123.243 -3.034 RESID 62 (V): HA 4.006 4.006 4.060 -0.054 RESID 62 (V): C 176.077 176.077 176.235 -0.158 RESID 62 (V): CA 62.390 62.390 63.117 -0.727 RESID 62 (V): CB 31.698 31.698 32.354 -0.656 RESID 62 (V): H 7.882 7.882 8.533 -0.651 RESID 63 (A): N 126.966 126.966 123.573 3.393 RESID 63 (A): HA 4.026 4.026 4.486 -0.460 RESID 63 (A): C 178.064 178.064 176.059 2.005 RESID 63 (A): CA 52.503 52.503 51.834 0.669 RESID 63 (A): CB 18.225 18.225 18.571 -0.346 RESID 63 (A): H 8.237 8.237 7.907 0.330 RESID 64 (A): N 123.432 123.432 126.204 -2.772 RESID 64 (A): HA 4.015 4.015 4.438 -0.423 RESID 64 (A): C 178.995 178.995 176.290 2.705 RESID 64 (A): CA 54.421 54.421 52.430 1.991 RESID 64 (A): CB 18.003 18.003 20.851 -2.848 RESID 64 (A): H 8.421 8.421 8.231 0.190 RESID 65 (G): N 105.577 105.577 112.213 -6.636 RESID 65 (G): C 176.367 176.367 175.567 0.800 RESID 65 (G): CA 46.244 46.244 44.991 1.253 RESID 65 (G): H 8.448 8.448 8.246 0.202 RESID 66 (S): N 117.656 117.656 119.551 -1.895 RESID 66 (S): HA 4.394 4.394 4.134 0.260 RESID 66 (S): C 176.329 176.329 176.557 -0.228 RESID 66 (S): CA 60.236 60.236 60.957 -0.721 RESID 66 (S): CB 62.476 62.476 63.027 -0.551 RESID 66 (S): H 7.899 7.899 8.652 -0.753 RESID 67 (L): N 122.743 122.743 122.206 0.537 RESID 67 (L): HA 4.050 4.050 4.014 0.036 RESID 67 (L): C 178.442 178.442 178.082 0.360 RESID 67 (L): CA 57.520 57.520 57.833 -0.313 RESID 67 (L): CB 40.681 40.681 41.885 -1.204 RESID 67 (L): H 7.955 7.955 8.115 -0.160 RESID 68 (V): N 118.400 118.400 118.518 -0.118 RESID 68 (V): HA 3.471 3.471 3.513 -0.042 RESID 68 (V): C 177.297 177.297 177.803 -0.506 RESID 68 (V): CA 66.670 66.670 66.634 0.036 RESID 68 (V): CB 30.520 30.520 31.152 -0.632 RESID 68 (V): H 8.039 8.039 8.237 -0.198 RESID 69 (A): N 121.927 121.927 122.140 -0.213 RESID 69 (A): HA 4.205 4.205 4.089 0.116 RESID 69 (A): C 181.258 181.258 179.376 1.882 RESID 69 (A): CA 54.982 54.982 55.352 -0.370 RESID 69 (A): CB 17.414 17.414 18.028 -0.614 RESID 69 (A): H 7.631 7.631 7.816 -0.185 RESID 70 (I): N 119.782 119.782 119.625 0.157 RESID 70 (I): HA 3.796 3.796 3.698 0.098 RESID 70 (I): C 178.253 178.253 177.991 0.262 RESID 70 (I): CA 64.352 64.352 64.882 -0.530 RESID 70 (I): CB 37.073 37.073 37.863 -0.790 RESID 70 (I): H 7.841 7.841 7.069 0.772 RESID 71 (L): N 120.841 120.841 119.418 1.423 RESID 71 (L): HA 3.937 3.937 3.855 0.082 RESID 71 (L): C 179.234 179.234 178.750 0.484 RESID 71 (L): CA 57.845 57.845 58.345 -0.500 RESID 71 (L): CB 40.019 40.019 41.446 -1.427 RESID 71 (L): H 8.190 8.190 8.443 -0.253 RESID 72 (Q): N 117.558 117.558 117.835 -0.277 RESID 72 (Q): HA 3.969 3.969 3.916 0.053 RESID 72 (Q): C 178.530 178.530 178.751 -0.221 RESID 72 (Q): CA 58.819 58.819 59.300 -0.481 RESID 72 (Q): CB 27.280 27.280 28.405 -1.125 RESID 72 (Q): H 8.489 8.489 7.951 0.538 RESID 73 (S): N 116.103 116.103 115.276 0.827 RESID 73 (S): HA 4.233 4.233 4.237 -0.004 RESID 73 (S): C 177.243 177.243 177.028 0.215 RESID 73 (S): CA 61.044 61.044 61.664 -0.620 RESID 73 (S): CB 62.257 62.257 63.024 -0.767 RESID 73 (S): H 7.855 7.855 7.989 -0.134 RESID 74 (V): N 120.362 120.362 121.092 -0.730 RESID 74 (V): C 177.979 177.979 178.167 -0.188 RESID 74 (V): CA 65.106 65.106 66.321 -1.215 RESID 74 (V): CB 30.741 30.741 31.514 -0.773 RESID 74 (V): H 8.030 8.030 8.282 -0.252 RESID 75 (G): N 108.223 108.223 106.605 1.618 RESID 75 (G): C 174.913 174.913 175.219 -0.306 RESID 75 (G): CA 46.777 46.777 46.919 -0.142 RESID 75 (G): H 8.369 8.369 7.907 0.462 RESID 76 (A): N 123.550 123.550 124.678 -1.128 RESID 76 (A): HA 4.094 4.094 4.040 0.054 RESID 76 (A): CA 54.598 54.598 54.998 -0.400 RESID 76 (A): CB 17.623 17.623 18.242 -0.619 RESID 76 (A): H 8.115 8.115 7.991 0.124 RESID 77 (A): N 120.410 120.410 121.275 -0.865 RESID 77 (A): C 178.988 178.988 179.691 -0.703 RESID 77 (A): CA 54.836 54.836 55.200 -0.364 RESID 77 (A): CB 17.510 17.510 17.982 -0.472 RESID 77 (A): H 8.632 8.632 8.193 0.439 RESID 78 (G): N 105.706 105.706 107.554 -1.848 RESID 78 (G): C 175.939 175.939 176.123 -0.184 RESID 78 (G): CA 46.118 46.118 47.092 -0.974 RESID 78 (G): H 8.196 8.196 8.087 0.109 RESID 79 (L): N 124.128 124.128 121.668 2.460 RESID 79 (L): CA 57.402 57.402 57.736 -0.334 RESID 79 (L): CB 40.387 40.387 41.736 -1.349 RESID 79 (L): H 8.449 8.449 8.256 0.193 RESID 80 (S): N 116.251 116.251 114.986 1.265 RESID 80 (S): C 179.153 179.153 176.407 2.746 RESID 80 (S): CA 61.023 61.023 62.635 -1.612 RESID 80 (S): CB 62.255 62.255 63.000 -0.745 RESID 80 (S): H 8.120 8.120 8.201 -0.081 RESID 81 (V): N 119.310 119.310 121.427 -2.117 RESID 81 (V): C 177.652 177.652 177.547 0.105 RESID 81 (V): CA 65.076 65.076 65.596 -0.520 RESID 81 (V): CB 31.330 31.330 31.632 -0.302 RESID 81 (V): H 7.955 7.955 8.178 -0.223 RESID 82 (T): N 115.535 115.535 116.782 -1.247 RESID 82 (T): C 176.571 176.571 176.703 -0.132 RESID 82 (T): CA 66.434 66.434 67.604 -1.170 RESID 82 (T): CB 67.742 67.742 68.730 -0.988 RESID 82 (T): H 7.888 7.888 8.495 -0.607 RESID 83 (S): N 116.537 116.537 117.848 -1.311 RESID 83 (S): HA 4.040 4.040 4.074 -0.034 RESID 83 (S): C 176.761 176.761 176.633 0.128 RESID 83 (S): CA 61.564 61.564 61.890 -0.326 RESID 83 (S): CB 62.009 62.009 62.564 -0.555 RESID 83 (S): H 8.212 8.212 8.092 0.120 RESID 84 (K): N 122.353 122.353 121.185 1.168 RESID 84 (K): HA 4.119 4.119 3.978 0.141 RESID 84 (K): C 172.812 172.812 179.274 -6.462 RESID 84 (K): CA 58.435 58.435 59.350 -0.915 RESID 84 (K): CB 31.477 31.477 32.501 -1.024 RESID 84 (K): H 7.642 7.642 7.999 -0.357 RESID 85 (V): N 119.348 119.348 118.594 0.754 RESID 85 (V): C 177.948 177.948 177.501 0.447 RESID 85 (V): CA 65.389 65.389 65.456 -0.067 RESID 85 (V): CB 31.846 31.846 31.427 0.419 RESID 85 (V): H 8.414 8.414 7.929 0.485 RESID 86 (I): N 118.769 118.769 117.159 1.610 RESID 86 (I): C 177.972 177.972 176.394 1.578 RESID 86 (I): CA 63.837 63.837 63.822 0.015 RESID 86 (I): CB 36.632 36.632 39.066 -2.434 RESID 86 (I): H 8.169 8.169 7.761 0.408 RESID 87 (G): N 107.955 107.955 104.681 3.274 RESID 87 (G): C 176.571 176.571 174.628 1.943 RESID 87 (G): CA 46.511 46.511 44.878 1.633 RESID 87 (G): H 8.182 8.182 8.252 -0.070 RESID 88 (G): N 109.117 109.117 109.488 -0.371 RESID 88 (G): C 175.524 175.524 174.650 0.874 RESID 88 (G): CA 45.832 45.832 46.006 -0.174 RESID 88 (G): H 7.953 7.953 7.793 0.160 RESID 89 (F): N 121.100 121.100 117.013 4.087 RESID 89 (F): C 176.367 176.367 175.119 1.248 RESID 89 (F): CA 56.900 56.900 58.365 -1.465 RESID 89 (F): CB 38.832 38.832 38.301 0.531 RESID 89 (F): H 8.000 8.000 8.221 -0.221 RESID 90 (A): N 122.834 122.834 128.227 -5.393 RESID 90 (A): C 178.348 178.348 178.011 0.337 RESID 90 (A): CA 55.277 55.277 52.648 2.629 RESID 90 (A): CB 17.414 17.414 20.098 -2.684 RESID 90 (A): H 8.322 8.322 8.235 0.087 RESID 91 (G): N 106.688 106.688 106.558 0.130 RESID 91 (G): C 175.878 175.878 173.815 2.063 RESID 91 (G): CA 45.626 45.626 45.151 0.475 RESID 91 (G): H 8.000 8.000 8.007 -0.007 RESID 92 (T): N 115.689 115.689 118.288 -2.599 RESID 92 (T): C 178.476 178.476 173.461 5.015 RESID 92 (T): CA 63.364 63.364 63.314 0.050 RESID 92 (T): CB 69.619 69.619 69.000 0.619 RESID 92 (T): H 7.754 7.754 8.200 -0.446 RESID 93 (A): N 124.835 124.835 127.719 -2.884 RESID 93 (A): CA 54.311 54.311 51.862 2.449 RESID 93 (A): CB 17.679 17.679 20.276 -2.597 RESID 93 (A): H 7.919 7.919 7.882 0.037 RESID 94 (L): N 117.445 117.445 119.022 -1.577 RESID 94 (L): CA 56.782 56.782 55.792 0.990 RESID 94 (L): CB 40.902 40.902 41.094 -0.192 RESID 94 (L): H 8.037 8.037 8.451 -0.414 RESID 95 (G): N 106.296 106.296 106.519 -0.223 RESID 95 (G): C 175.851 175.851 173.063 2.788 RESID 95 (G): CA 46.570 46.570 44.124 2.446 RESID 95 (G): H 7.900 7.900 7.613 0.287 RESID 96 (A): N 123.872 123.872 124.954 -1.082 RESID 96 (A): CA 54.126 54.126 52.033 2.093 RESID 96 (A): CB 17.587 17.587 18.957 -1.370 RESID 96 (A): H 7.804 7.804 7.728 0.076 RESID 97 (W): N 120.348 120.348 122.921 -2.573 RESID 97 (W): C 176.857 176.857 177.808 -0.951 RESID 97 (W): CA 56.900 56.900 55.974 0.926 RESID 97 (W): H 8.385 8.385 8.088 0.297 RESID 98 (L): N 117.756 117.756 120.969 -3.213 RESID 98 (L): C 177.659 177.659 177.709 -0.050 RESID 98 (L): CA 55.103 55.103 55.900 -0.797 RESID 98 (L): CB 41.418 41.418 41.587 -0.169 RESID 98 (L): H 7.880 7.880 8.492 -0.612 RESID 99 (G): N 107.285 107.285 109.277 -1.992 RESID 99 (G): C 173.815 173.815 174.258 -0.443 RESID 99 (G): CA 44.947 44.947 45.528 -0.581 RESID 99 (G): H 7.694 7.694 8.452 -0.758 RESID 100 (S): N 117.139 117.139 117.381 -0.242 RESID 100 (S): C 172.179 172.179 172.461 -0.282 RESID 100 (S): CA 56.015 56.015 56.482 -0.467 RESID 100 (S): CB 62.771 62.771 65.231 -2.459 RESID 100 (S): H 8.030 8.030 8.222 -0.192 RESID 102 (P): C 177.073 177.073 175.983 1.090 RESID 102 (P): CA 62.199 62.199 63.076 -0.877 RESID 102 (P): CB 31.211 31.211 30.490 0.721 RESID 103 (S): N 117.115 117.115 116.846 0.269 RESID 103 (S): C 173.898 173.898 172.783 1.115 RESID 103 (S): CA 57.904 57.904 59.307 -1.403 RESID 103 (S): CB 63.360 63.360 64.230 -0.870 RESID 103 (S): H 8.345 8.345 7.939 0.406 N HA C CA CB H RESID 3 (K): -1.096 -0.248 1.821 0.105 -1.605 -0.449 RESID 4 (E): -0.397 -0.158 2.196 0.452 -3.475 -0.207 RESID 5 (S): -4.049 -0.895 0.668 0.601 0.829 -0.542 RESID 6 (G): -2.546 ----- 1.658 0.642 ----- -0.195 RESID 7 (W): 1.125 -0.426 3.501 1.668 -1.392 1.096 RESID 8 (D): 1.617 -0.366 1.568 1.667 -2.046 -0.106 RESID 9 (S): 0.732 -1.053 ----- 3.083 -4.251 0.112 RESID 10 (G): 0.718 ----- -0.778 2.422 ----- -0.278 RESID 11 (R): 1.092 -0.189 -0.783 0.190 -1.132 -0.391 RESID 12 (A): 1.585 0.017 0.848 -0.365 -0.575 -0.500 RESID 13 (A): 0.550 0.071 -0.568 -0.163 -0.284 0.253 RESID 14 (V): -1.495 -0.092 -0.609 -0.169 -0.493 -0.212 RESID 15 (A): -0.517 0.007 1.065 -0.176 -0.590 0.160 RESID 16 (A): 0.283 -0.018 0.719 -0.430 -1.049 -0.012 RESID 17 (V): 1.336 -0.167 0.973 1.594 -0.410 0.145 RESID 18 (V): -0.186 ----- 1.161 1.214 -2.077 0.856 RESID 19 (G): -0.444 ----- 2.037 -0.313 ----- 0.074 RESID 20 (G): -0.787 ----- -1.037 1.733 ----- 0.035 RESID 21 (V): 1.684 ----- -0.313 -2.634 -0.625 0.086 RESID 23 (A): 3.056 0.173 -0.295 -1.623 -1.673 0.574 RESID 24 (V): 3.564 -0.163 -0.115 -0.303 -0.009 0.258 RESID 25 (G): -1.403 ----- -0.108 -0.226 ----- 0.445 RESID 26 (T): -3.366 ----- -0.131 -1.434 -0.486 -0.509 RESID 27 (V): 1.898 -0.012 0.307 -0.529 -0.666 -0.479 RESID 28 (L): -1.100 -0.028 0.911 -0.472 -1.804 0.458 RESID 29 (V): 1.272 0.168 0.294 -0.954 -0.438 -0.469 RESID 30 (A): 2.121 0.137 0.725 -0.293 -0.752 -0.136 RESID 31 (L): -0.796 0.140 -0.064 -0.698 -0.701 0.404 RESID 32 (S): 1.203 -0.143 1.167 0.456 -1.125 -0.131 RESID 33 (A): 3.179 0.002 2.978 1.433 -2.105 -0.076 RESID 34 (M): 1.558 -0.193 0.987 0.061 -1.263 -0.343 RESID 35 (G): -1.343 ----- 0.097 -0.501 ----- -0.478 RESID 36 (F): 1.826 -0.284 2.965 0.862 -1.058 0.375 RESID 37 (T): -4.268 -0.321 1.901 1.902 -1.288 0.320 RESID 38 (S): -2.293 -0.472 1.542 0.405 -0.677 -0.274 RESID 39 (V): -1.442 0.060 -0.309 -1.203 -0.865 -0.012 RESID 40 (G): 0.807 ----- -0.292 -0.859 ----- -0.034 RESID 41 (I): -0.500 0.197 0.320 -0.842 -0.375 -0.046 RESID 42 (A): 3.229 0.218 0.293 -0.510 -0.467 -0.204 RESID 43 (A): 0.144 -0.130 -0.738 0.397 -0.345 0.538 RESID 44 (S): -2.332 -0.226 0.154 -0.551 -0.726 0.080 RESID 45 (S): 0.491 -0.172 0.232 -1.016 -0.774 -0.229 RESID 46 (I): 2.162 -0.029 0.009 0.142 -0.180 -0.047 RESID 47 (A): 0.401 -0.045 1.196 0.049 -1.067 0.577 RESID 48 (A): -0.548 0.109 ----- 1.350 -1.542 -0.243 RESID 49 (K): 1.818 0.176 3.803 0.037 0.279 -0.301 RESID 50 (M): 2.657 -0.337 1.897 1.622 -0.821 0.146 RESID 51 (M): -3.429 0.033 2.906 2.131 -0.833 -0.023 RESID 52 (S): -2.332 -0.519 1.456 1.838 -1.444 -0.332 RESID 53 (T): 0.415 -0.172 1.517 1.410 0.041 -0.435 RESID 54 (A): -3.968 -0.446 2.957 1.747 -2.774 0.030 RESID 55 (A): -3.898 -0.616 2.440 2.035 -1.691 -0.260 RESID 56 (I): -3.048 -0.089 1.731 1.111 0.801 -0.607 RESID 57 (A): -4.191 0.202 2.161 1.241 0.633 -0.272 RESID 58 (N): 0.531 0.307 3.021 -0.499 -0.318 -0.447 RESID 59 (G): 1.792 ----- 1.886 0.273 ----- -0.026 RESID 60 (G): -0.498 ----- 0.579 -0.412 ----- -0.132 RESID 61 (G): -4.256 ----- 0.873 0.567 ----- -0.013 RESID 62 (V): -3.034 -0.054 -0.158 -0.727 -0.656 -0.651 RESID 63 (A): 3.393 -0.460 2.005 0.669 -0.346 0.330 RESID 64 (A): -2.772 -0.423 2.705 1.991 -2.848 0.190 RESID 65 (G): -6.636 ----- 0.800 1.253 ----- 0.202 RESID 66 (S): -1.895 0.260 -0.228 -0.721 -0.551 -0.753 RESID 67 (L): 0.537 0.036 0.360 -0.313 -1.204 -0.160 RESID 68 (V): -0.118 -0.042 -0.506 0.036 -0.632 -0.198 RESID 69 (A): -0.213 0.116 1.882 -0.370 -0.614 -0.185 RESID 70 (I): 0.157 0.098 0.262 -0.530 -0.790 0.772 RESID 71 (L): 1.423 0.082 0.484 -0.500 -1.427 -0.253 RESID 72 (Q): -0.277 0.053 -0.221 -0.481 -1.125 0.538 RESID 73 (S): 0.827 -0.004 0.215 -0.620 -0.767 -0.134 RESID 74 (V): -0.730 ----- -0.188 -1.215 -0.773 -0.252 RESID 75 (G): 1.618 ----- -0.306 -0.142 ----- 0.462 RESID 76 (A): -1.128 0.054 ----- -0.400 -0.619 0.124 RESID 77 (A): -0.865 ----- -0.703 -0.364 -0.472 0.439 RESID 78 (G): -1.848 ----- -0.184 -0.974 ----- 0.109 RESID 79 (L): 2.460 ----- ----- -0.334 -1.349 0.193 RESID 80 (S): 1.265 ----- 2.746 -1.612 -0.745 -0.081 RESID 81 (V): -2.117 ----- 0.105 -0.520 -0.302 -0.223 RESID 82 (T): -1.247 ----- -0.132 -1.170 -0.988 -0.607 RESID 83 (S): -1.311 -0.034 0.128 -0.326 -0.555 0.120 RESID 84 (K): 1.168 0.141 -6.462 -0.915 -1.024 -0.357 RESID 85 (V): 0.754 ----- 0.447 -0.067 0.419 0.485 RESID 86 (I): 1.610 ----- 1.578 0.015 -2.434 0.408 RESID 87 (G): 3.274 ----- 1.943 1.633 ----- -0.070 RESID 88 (G): -0.371 ----- 0.874 -0.174 ----- 0.160 RESID 89 (F): 4.087 ----- 1.248 -1.465 0.531 -0.221 RESID 90 (A): -5.393 ----- 0.337 2.629 -2.684 0.087 RESID 91 (G): 0.130 ----- 2.063 0.475 ----- -0.007 RESID 92 (T): -2.599 ----- 5.015 0.050 0.619 -0.446 RESID 93 (A): -2.884 ----- ----- 2.449 -2.597 0.037 RESID 94 (L): -1.577 ----- ----- 0.990 -0.192 -0.414 RESID 95 (G): -0.223 ----- 2.788 2.446 ----- 0.287 RESID 96 (A): -1.082 ----- ----- 2.093 -1.370 0.076 RESID 97 (W): -2.573 ----- -0.951 0.926 ----- 0.297 RESID 98 (L): -3.213 ----- -0.050 -0.797 -0.169 -0.612 RESID 99 (G): -1.992 ----- -0.443 -0.581 ----- -0.758 RESID 100 (S): -0.242 ----- -0.282 -0.467 -2.459 -0.192 RESID 102 (P): ----- ----- 1.090 -0.877 0.721 ----- RESID 103 (S): 0.269 ----- 1.115 -1.403 -0.870 0.406 DATA CS_STAT_INFO N RMS: 2.175 ppm Count: 99 Average Difference: 0.367 +/- 2.154 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 89 Average Difference: 0.040 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 1.645 ppm Count: 93 Average Difference: -0.810 +/- 1.439 ppm DATA CS_STAT_INFO CA RMS: 1.149 ppm Count: 100 Average Difference: -0.200 +/- 1.137 ppm DATA CS_STAT_INFO CB RMS: 1.319 ppm Count: 80 Average Difference: 0.924 +/- 0.946 ppm DATA CS_STAT_INFO HN RMS: 0.364 ppm Count: 99 Average Difference: 0.030 +/- 0.365 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.366 109.366 111.040 -1.674 RESID 2 (G): C 174.543 174.543 172.414 2.129 RESID 2 (G): CA 45.695 45.695 45.045 0.650 RESID 2 (G): H 8.271 8.271 8.432 -0.161 RESID 3 (K): N 121.129 121.129 119.788 1.341 RESID 3 (K): HA 4.132 4.132 3.833 0.299 RESID 3 (K): C 177.234 177.234 174.975 2.259 RESID 3 (K): CA 56.812 56.812 56.457 0.355 RESID 3 (K): CB 31.846 31.846 32.812 -0.966 RESID 3 (K): H 8.057 8.057 7.994 0.063 RESID 4 (E): N 120.318 120.318 122.128 -1.810 RESID 4 (E): HA 4.155 4.155 3.593 0.562 RESID 4 (E): C 176.857 176.857 176.490 0.367 RESID 4 (E): CA 56.871 56.871 56.867 0.004 RESID 4 (E): CB 28.388 28.388 30.149 -1.761 RESID 4 (E): H 8.398 8.398 8.403 -0.005 RESID 5 (S): N 115.504 115.504 115.089 0.415 RESID 5 (S): HA 3.843 3.843 4.508 -0.665 RESID 5 (S): C 175.337 175.337 175.505 -0.168 RESID 5 (S): CA 58.524 58.524 58.268 0.256 RESID 5 (S): CB 63.360 63.360 63.302 0.058 RESID 5 (S): H 8.089 8.089 7.956 0.133 RESID 6 (G): N 110.761 110.761 114.958 -4.197 RESID 6 (G): C 174.581 174.581 174.202 0.379 RESID 6 (G): CA 45.566 45.566 44.732 0.834 RESID 6 (G): H 8.197 8.197 8.826 -0.629 RESID 7 (W): N 121.800 121.800 122.901 -1.101 RESID 7 (W): HA 4.560 4.560 4.341 0.219 RESID 7 (W): C 176.920 176.920 175.434 1.486 RESID 7 (W): CA 58.081 58.081 58.244 -0.163 RESID 7 (W): CB 28.679 28.679 28.344 0.335 RESID 7 (W): H 8.184 8.184 8.030 0.154 RESID 8 (D): N 121.132 121.132 123.264 -2.132 RESID 8 (D): HA 4.395 4.395 4.700 -0.305 RESID 8 (D): C 176.941 176.941 175.594 1.347 RESID 8 (D): CA 56.244 56.244 53.899 2.345 RESID 8 (D): CB 39.945 39.945 41.918 -1.973 RESID 8 (D): H 8.332 8.332 8.125 0.207 RESID 9 (S): N 116.148 116.148 119.071 -2.923 RESID 9 (S): HA 3.861 3.861 4.532 -0.671 RESID 9 (S): CA 60.081 60.081 58.335 1.746 RESID 9 (S): CB 62.255 62.255 64.060 -1.805 RESID 9 (S): H 8.129 8.129 8.269 -0.140 RESID 10 (G): N 110.747 110.747 109.673 1.074 RESID 10 (G): C 174.682 174.682 175.910 -1.228 RESID 10 (G): CA 46.600 46.600 45.625 0.975 RESID 10 (G): H 8.216 8.216 8.226 -0.010 RESID 11 (R): N 121.405 121.405 120.249 1.156 RESID 11 (R): HA 3.857 3.857 4.206 -0.349 RESID 11 (R): C 178.328 178.328 179.134 -0.806 RESID 11 (R): CA 59.085 59.085 58.322 0.763 RESID 11 (R): CB 29.047 29.047 30.230 -1.183 RESID 11 (R): H 8.158 8.158 8.573 -0.415 RESID 12 (A): N 122.167 122.167 122.953 -0.786 RESID 12 (A): HA 4.100 4.100 4.091 0.009 RESID 12 (A): C 180.129 180.129 179.517 0.612 RESID 12 (A): CA 54.392 54.392 54.774 -0.382 RESID 12 (A): CB 17.414 17.414 18.067 -0.653 RESID 12 (A): H 7.963 7.963 8.333 -0.370 RESID 13 (A): N 122.150 122.150 121.560 0.590 RESID 13 (A): HA 4.037 4.037 4.028 0.009 RESID 13 (A): C 179.095 179.095 179.990 -0.895 RESID 13 (A): CA 54.716 54.716 55.016 -0.300 RESID 13 (A): CB 17.561 17.561 18.054 -0.493 RESID 13 (A): H 7.881 7.881 8.399 -0.518 RESID 14 (V): N 117.107 117.107 119.172 -2.065 RESID 14 (V): HA 3.480 3.480 3.557 -0.077 RESID 14 (V): C 177.586 177.586 178.248 -0.662 RESID 14 (V): CA 66.198 66.198 65.658 0.540 RESID 14 (V): CB 30.520 30.520 30.780 -0.260 RESID 14 (V): H 7.888 7.888 7.976 -0.088 RESID 15 (A): N 121.333 121.333 121.541 -0.208 RESID 15 (A): HA 3.981 3.981 3.963 0.018 RESID 15 (A): C 180.373 180.373 179.440 0.933 RESID 15 (A): CA 55.011 55.011 55.147 -0.136 RESID 15 (A): CB 17.252 17.252 17.856 -0.604 RESID 15 (A): H 8.037 8.037 7.833 0.204 RESID 16 (A): N 121.158 121.158 119.444 1.714 RESID 16 (A): HA 4.146 4.146 4.125 0.021 RESID 16 (A): C 179.828 179.828 178.718 1.110 RESID 16 (A): CA 54.451 54.451 54.818 -0.367 RESID 16 (A): CB 17.487 17.487 18.489 -1.002 RESID 16 (A): H 7.819 7.819 7.886 -0.067 RESID 17 (V): N 118.417 118.417 116.359 2.058 RESID 17 (V): HA 3.778 3.778 3.927 -0.149 RESID 17 (V): C 178.020 178.020 177.692 0.328 RESID 17 (V): CA 65.578 65.578 63.751 1.827 RESID 17 (V): CB 31.085 31.085 32.071 -0.986 RESID 17 (V): H 7.848 7.848 7.588 0.260 RESID 18 (V): N 119.240 119.240 115.689 3.551 RESID 18 (V): C 177.719 177.719 176.973 0.746 RESID 18 (V): CA 65.991 65.991 63.284 2.707 RESID 18 (V): CB 30.187 30.187 32.205 -2.018 RESID 18 (V): H 8.377 8.377 7.512 0.865 RESID 19 (G): N 106.009 106.009 109.200 -3.191 RESID 19 (G): C 176.212 176.212 174.577 1.635 RESID 19 (G): CA 46.244 46.244 46.007 0.237 RESID 19 (G): H 8.122 8.122 8.009 0.113 RESID 20 (G): N 110.216 110.216 113.973 -3.757 RESID 20 (G): C 174.097 174.097 175.130 -1.033 RESID 20 (G): CA 46.334 46.334 44.568 1.766 RESID 20 (G): H 8.039 8.039 7.786 0.253 RESID 21 (V): N 121.188 121.188 121.262 -0.074 RESID 21 (V): C 177.073 177.073 177.461 -0.388 RESID 21 (V): CA 62.574 62.574 66.744 -4.170 RESID 21 (V): CB 30.790 30.790 31.741 -0.951 RESID 21 (V): H 7.983 7.983 7.515 0.468 RESID 23 (A): N 125.091 125.091 121.799 3.292 RESID 23 (A): HA 4.260 4.260 4.004 0.256 RESID 23 (A): C 179.523 179.523 179.564 -0.041 RESID 23 (A): CA 53.683 53.683 55.155 -1.472 RESID 23 (A): CB 16.383 16.383 18.043 -1.660 RESID 23 (A): H 8.036 8.036 7.963 0.073 RESID 24 (V): N 118.793 118.793 117.599 1.194 RESID 24 (V): HA 3.708 3.708 3.777 -0.069 RESID 24 (V): C 177.901 177.901 178.524 -0.623 RESID 24 (V): CA 65.430 65.430 64.548 0.882 RESID 24 (V): CB 31.318 31.318 30.638 0.680 RESID 24 (V): H 8.195 8.195 8.330 -0.135 RESID 25 (G): N 108.367 108.367 108.765 -0.398 RESID 25 (G): C 175.424 175.424 175.698 -0.274 RESID 25 (G): CA 47.334 47.334 47.516 -0.182 RESID 25 (G): H 8.651 8.651 8.305 0.346 RESID 26 (T): N 116.448 116.448 117.850 -1.402 RESID 26 (T): C 176.843 176.843 176.840 0.003 RESID 26 (T): CA 65.962 65.962 66.266 -0.304 RESID 26 (T): CB 68.414 68.414 68.893 -0.479 RESID 26 (T): H 7.975 7.975 8.358 -0.383 RESID 27 (V): N 122.810 122.810 121.634 1.176 RESID 27 (V): HA 3.719 3.719 3.560 0.159 RESID 27 (V): C 177.618 177.618 177.618 0.000 RESID 27 (V): CA 65.726 65.726 66.353 -0.627 RESID 27 (V): CB 30.667 30.667 31.711 -1.044 RESID 27 (V): H 7.559 7.559 8.000 -0.441 RESID 28 (L): N 119.566 119.566 120.527 -0.961 RESID 28 (L): HA 3.953 3.953 3.901 0.052 RESID 28 (L): C 179.666 179.666 178.542 1.124 RESID 28 (L): CA 57.845 57.845 58.325 -0.480 RESID 28 (L): CB 40.166 40.166 41.862 -1.696 RESID 28 (L): H 8.086 8.086 7.804 0.282 RESID 29 (V): N 119.468 119.468 117.970 1.498 RESID 29 (V): HA 3.653 3.653 3.450 0.203 RESID 29 (V): C 178.639 178.639 177.994 0.645 RESID 29 (V): CA 65.473 65.473 66.515 -1.042 RESID 29 (V): CB 30.609 30.609 31.200 -0.591 RESID 29 (V): H 8.066 8.066 8.388 -0.322 RESID 30 (A): N 124.255 124.255 122.633 1.622 RESID 30 (A): HA 4.165 4.165 4.053 0.112 RESID 30 (A): C 180.303 180.303 179.563 0.740 RESID 30 (A): CA 54.834 54.834 55.257 -0.423 RESID 30 (A): CB 17.708 17.708 18.207 -0.499 RESID 30 (A): H 7.688 7.688 7.852 -0.164 RESID 31 (L): N 118.268 118.268 119.349 -1.081 RESID 31 (L): HA 4.141 4.141 3.944 0.197 RESID 31 (L): C 179.271 179.271 178.567 0.704 RESID 31 (L): CA 57.078 57.078 58.167 -1.089 RESID 31 (L): CB 40.902 40.902 41.715 -0.813 RESID 31 (L): H 8.326 8.326 8.071 0.255 RESID 32 (S): N 114.984 114.984 113.183 1.801 RESID 32 (S): HA 3.952 3.952 3.983 -0.031 RESID 32 (S): C 176.284 176.284 176.855 -0.571 RESID 32 (S): CA 60.885 60.885 61.144 -0.259 RESID 32 (S): CB 62.410 62.410 63.068 -0.658 RESID 32 (S): H 8.062 8.062 8.101 -0.039 RESID 33 (A): N 124.588 124.588 123.075 1.513 RESID 33 (A): HA 4.225 4.225 4.078 0.147 RESID 33 (A): C 179.033 179.033 179.128 -0.095 RESID 33 (A): CA 53.713 53.713 54.602 -0.889 RESID 33 (A): CB 17.929 17.929 18.999 -1.070 RESID 33 (A): H 7.813 7.813 7.905 -0.092 RESID 34 (M): N 116.808 116.808 113.569 3.239 RESID 34 (M): HA 4.285 4.285 3.904 0.381 RESID 34 (M): C 176.807 176.807 177.136 -0.329 RESID 34 (M): CA 56.576 56.576 57.889 -1.313 RESID 34 (M): CB 32.435 32.435 31.657 0.778 RESID 34 (M): H 7.691 7.691 8.195 -0.504 RESID 35 (G): N 107.020 107.020 106.093 0.927 RESID 35 (G): C 174.493 174.493 174.129 0.364 RESID 35 (G): CA 45.065 45.065 45.686 -0.621 RESID 35 (G): H 7.793 7.793 8.493 -0.700 RESID 36 (F): N 120.285 120.285 117.403 2.882 RESID 36 (F): HA 4.507 4.507 4.934 -0.427 RESID 36 (F): C 176.876 176.876 174.110 2.766 RESID 36 (F): CA 58.937 58.937 57.054 1.883 RESID 36 (F): CB 38.178 38.178 38.768 -0.590 RESID 36 (F): H 8.215 8.215 7.719 0.496 RESID 37 (T): N 114.008 114.008 116.278 -2.270 RESID 37 (T): HA 4.080 4.080 4.510 -0.430 RESID 37 (T): C 175.751 175.751 173.224 2.527 RESID 37 (T): CA 64.220 64.220 60.667 3.553 RESID 37 (T): CB 68.514 68.514 70.117 -1.603 RESID 37 (T): H 8.111 8.111 7.750 0.361 RESID 38 (S): N 116.646 116.646 116.457 0.189 RESID 38 (S): HA 3.918 3.918 4.437 -0.519 RESID 38 (S): C 176.744 176.744 175.412 1.332 RESID 38 (S): CA 59.911 59.911 59.635 0.276 RESID 38 (S): CB 62.624 62.624 63.285 -0.661 RESID 38 (S): H 8.079 8.079 8.543 -0.464 RESID 39 (V): N 121.929 121.929 123.407 -1.478 RESID 39 (V): HA 3.909 3.909 3.838 0.071 RESID 39 (V): C 177.033 177.033 177.479 -0.446 RESID 39 (V): CA 64.988 64.988 66.102 -1.114 RESID 39 (V): CB 30.667 30.667 31.490 -0.823 RESID 39 (V): H 7.985 7.985 8.039 -0.054 RESID 40 (G): N 108.633 108.633 107.705 0.928 RESID 40 (G): C 176.038 176.038 176.792 -0.754 RESID 40 (G): CA 46.865 46.865 47.362 -0.497 RESID 40 (G): H 8.267 8.267 8.402 -0.135 RESID 41 (I): N 122.466 122.466 121.955 0.511 RESID 41 (I): HA 3.871 3.871 3.673 0.198 RESID 41 (I): C 178.363 178.363 177.849 0.514 RESID 41 (I): CA 63.515 63.515 63.569 -0.054 RESID 41 (I): CB 37.238 37.238 36.903 0.335 RESID 41 (I): H 7.865 7.865 7.921 -0.056 RESID 42 (A): N 125.064 125.064 121.526 3.538 RESID 42 (A): HA 4.099 4.099 3.977 0.122 RESID 42 (A): C 179.385 179.385 179.556 -0.171 RESID 42 (A): CA 54.480 54.480 55.145 -0.665 RESID 42 (A): CB 17.487 17.487 17.980 -0.493 RESID 42 (A): H 7.930 7.930 8.189 -0.259 RESID 43 (A): N 120.594 120.594 120.476 0.118 RESID 43 (A): HA 3.937 3.937 4.107 -0.170 RESID 43 (A): C 179.088 179.088 179.921 -0.833 RESID 43 (A): CA 55.100 55.100 54.771 0.329 RESID 43 (A): CB 17.635 17.635 18.111 -0.476 RESID 43 (A): H 8.639 8.639 8.146 0.493 RESID 44 (S): N 113.012 113.012 115.163 -2.151 RESID 44 (S): HA 3.966 3.966 4.283 -0.317 RESID 44 (S): C 176.898 176.898 176.604 0.294 RESID 44 (S): CA 61.139 61.139 61.250 -0.111 RESID 44 (S): CB 62.347 62.347 62.736 -0.389 RESID 44 (S): H 8.193 8.193 8.093 0.100 RESID 45 (S): N 118.714 118.714 118.780 -0.066 RESID 45 (S): HA 3.975 3.975 4.175 -0.200 RESID 45 (S): C 177.131 177.131 176.919 0.212 RESID 45 (S): CA 61.210 61.210 61.952 -0.742 RESID 45 (S): CB 62.255 62.255 62.816 -0.562 RESID 45 (S): H 7.944 7.944 8.267 -0.323 RESID 46 (I): N 122.912 122.912 121.201 1.711 RESID 46 (I): HA 3.757 3.757 3.724 0.033 RESID 46 (I): C 177.813 177.813 176.373 1.440 RESID 46 (I): CA 64.191 64.191 64.270 -0.079 RESID 46 (I): CB 36.926 36.926 37.969 -1.043 RESID 46 (I): H 8.028 8.028 8.063 -0.035 RESID 47 (A): N 122.990 122.990 120.768 2.222 RESID 47 (A): HA 3.956 3.956 4.063 -0.107 RESID 47 (A): C 180.294 180.294 178.970 1.324 RESID 47 (A): CA 54.338 54.338 54.579 -0.241 RESID 47 (A): CB 17.702 17.702 18.826 -1.124 RESID 47 (A): H 8.333 8.333 7.695 0.638 RESID 48 (A): N 121.988 121.988 119.815 2.173 RESID 48 (A): HA 4.068 4.068 4.126 -0.058 RESID 48 (A): CA 54.421 54.421 53.807 0.614 RESID 48 (A): CB 17.702 17.702 19.232 -1.530 RESID 48 (A): H 7.879 7.879 7.929 -0.050 RESID 49 (K): N 119.094 119.094 113.779 5.315 RESID 49 (K): HA 4.146 4.146 3.940 0.206 RESID 49 (K): C 179.649 179.649 176.150 3.499 RESID 49 (K): CA 57.157 57.157 58.825 -1.669 RESID 49 (K): CB 31.330 31.330 31.564 -0.234 RESID 49 (K): H 7.727 7.727 8.494 -0.767 RESID 50 (M): N 120.498 120.498 118.289 2.209 RESID 50 (M): HA 4.156 4.156 4.623 -0.467 RESID 50 (M): C 177.949 177.949 176.187 1.762 RESID 50 (M): CA 57.136 57.136 55.234 1.902 RESID 50 (M): CB 31.922 31.922 34.020 -2.098 RESID 50 (M): H 8.395 8.395 8.240 0.155 RESID 51 (M): N 117.689 117.689 123.045 -5.356 RESID 51 (M): HA 4.222 4.222 4.122 0.100 RESID 51 (M): C 177.674 177.674 174.812 2.862 RESID 51 (M): CA 57.638 57.638 56.570 1.068 RESID 51 (M): CB 31.785 31.785 31.286 0.499 RESID 51 (M): H 8.234 8.234 8.591 -0.357 RESID 52 (S): N 114.385 114.385 117.588 -3.203 RESID 52 (S): HA 4.001 4.001 4.746 -0.745 RESID 52 (S): C 176.079 176.079 173.768 2.311 RESID 52 (S): CA 59.911 59.911 58.427 1.484 RESID 52 (S): CB 62.624 62.624 64.257 -1.633 RESID 52 (S): H 7.893 7.893 8.109 -0.216 RESID 53 (T): N 117.304 117.304 119.434 -2.130 RESID 53 (T): HA 4.104 4.104 4.570 -0.466 RESID 53 (T): C 175.436 175.436 172.725 2.711 RESID 53 (T): CA 64.220 64.220 62.105 2.115 RESID 53 (T): CB 68.514 68.514 69.725 -1.211 RESID 53 (T): H 7.794 7.794 8.038 -0.244 RESID 54 (A): N 125.382 125.382 123.690 1.692 RESID 54 (A): HA 4.094 4.094 4.654 -0.560 RESID 54 (A): C 178.328 178.328 176.264 2.064 RESID 54 (A): CA 54.096 54.096 51.626 2.470 RESID 54 (A): CB 17.708 17.708 20.305 -2.597 RESID 54 (A): H 8.204 8.204 8.183 0.021 RESID 55 (A): N 119.929 119.929 123.167 -3.238 RESID 55 (A): HA 4.125 4.125 4.116 0.009 RESID 55 (A): C 179.183 179.183 176.822 2.361 RESID 55 (A): CA 54.037 54.037 52.525 1.512 RESID 55 (A): CB 17.708 17.708 18.223 -0.515 RESID 55 (A): H 7.951 7.951 8.197 -0.246 RESID 56 (I): N 117.016 117.016 120.767 -3.751 RESID 56 (I): HA 3.950 3.950 4.063 -0.113 RESID 56 (I): C 177.222 177.222 175.481 1.741 RESID 56 (I): CA 62.184 62.184 61.519 0.665 RESID 56 (I): CB 37.073 37.073 36.170 0.903 RESID 56 (I): H 7.561 7.561 8.145 -0.584 RESID 57 (A): N 124.191 124.191 129.152 -4.961 RESID 57 (A): HA 4.177 4.177 4.612 -0.435 RESID 57 (A): C 178.190 178.190 176.377 1.813 RESID 57 (A): CA 53.536 53.536 52.104 1.432 RESID 57 (A): CB 17.929 17.929 19.543 -1.614 RESID 57 (A): H 7.982 7.982 7.704 0.278 RESID 58 (N): N 116.132 116.132 119.411 -3.279 RESID 58 (N): HA 4.673 4.673 4.482 0.191 RESID 58 (N): C 176.344 176.344 174.299 2.045 RESID 58 (N): CA 53.477 53.477 53.769 -0.292 RESID 58 (N): CB 38.472 38.472 38.485 -0.013 RESID 58 (N): H 8.113 8.113 8.486 -0.373 RESID 59 (G): N 108.808 108.808 107.168 1.640 RESID 59 (G): C 174.958 174.958 172.975 1.983 RESID 59 (G): CA 45.655 45.655 44.660 0.994 RESID 59 (G): H 8.152 8.152 7.873 0.279 RESID 60 (G): N 108.832 108.832 107.857 0.975 RESID 60 (G): C 174.631 174.631 174.859 -0.228 RESID 60 (G): CA 45.419 45.419 45.547 -0.128 RESID 60 (G): H 8.218 8.218 8.414 -0.196 RESID 61 (G): N 108.966 108.966 112.164 -3.198 RESID 61 (G): C 174.594 174.594 173.775 0.819 RESID 61 (G): CA 45.360 45.360 44.876 0.485 RESID 61 (G): H 8.175 8.175 7.599 0.576 RESID 62 (V): N 120.209 120.209 116.083 4.126 RESID 62 (V): HA 4.006 4.006 4.288 -0.282 RESID 62 (V): C 176.077 176.077 177.359 -1.282 RESID 62 (V): CA 62.390 62.390 62.323 0.067 RESID 62 (V): CB 31.698 31.698 32.018 -0.320 RESID 62 (V): H 7.882 7.882 8.217 -0.335 RESID 63 (A): N 126.966 126.966 124.115 2.851 RESID 63 (A): HA 4.026 4.026 4.042 -0.016 RESID 63 (A): C 178.064 178.064 177.488 0.576 RESID 63 (A): CA 52.503 52.503 53.790 -1.287 RESID 63 (A): CB 18.225 18.225 18.634 -0.409 RESID 63 (A): H 8.237 8.237 8.073 0.164 RESID 64 (A): N 123.432 123.432 120.198 3.234 RESID 64 (A): HA 4.015 4.015 4.100 -0.085 RESID 64 (A): C 178.995 178.995 177.145 1.850 RESID 64 (A): CA 54.421 54.421 53.040 1.381 RESID 64 (A): CB 18.003 18.003 19.120 -1.117 RESID 64 (A): H 8.421 8.421 7.860 0.561 RESID 65 (G): N 105.577 105.577 108.193 -2.616 RESID 65 (G): C 176.367 176.367 175.251 1.116 RESID 65 (G): CA 46.244 46.244 44.292 1.952 RESID 65 (G): H 8.448 8.448 7.863 0.585 RESID 66 (S): N 117.656 117.656 116.292 1.364 RESID 66 (S): HA 4.394 4.394 4.202 0.192 RESID 66 (S): C 176.329 176.329 176.339 -0.010 RESID 66 (S): CA 60.236 60.236 61.710 -1.474 RESID 66 (S): CB 62.476 62.476 63.122 -0.646 RESID 66 (S): H 7.899 7.899 8.698 -0.799 RESID 67 (L): N 122.743 122.743 122.347 0.396 RESID 67 (L): HA 4.050 4.050 4.021 0.029 RESID 67 (L): C 178.442 178.442 178.354 0.088 RESID 67 (L): CA 57.520 57.520 57.815 -0.295 RESID 67 (L): CB 40.681 40.681 41.904 -1.223 RESID 67 (L): H 7.955 7.955 7.862 0.093 RESID 68 (V): N 118.400 118.400 118.932 -0.532 RESID 68 (V): HA 3.471 3.471 3.541 -0.070 RESID 68 (V): C 177.297 177.297 177.336 -0.039 RESID 68 (V): CA 66.670 66.670 65.962 0.708 RESID 68 (V): CB 30.520 30.520 31.099 -0.579 RESID 68 (V): H 8.039 8.039 8.090 -0.051 RESID 69 (A): N 121.927 121.927 122.041 -0.114 RESID 69 (A): HA 4.205 4.205 3.983 0.222 RESID 69 (A): C 181.258 181.258 179.641 1.617 RESID 69 (A): CA 54.982 54.982 55.408 -0.426 RESID 69 (A): CB 17.414 17.414 17.946 -0.532 RESID 69 (A): H 7.631 7.631 7.970 -0.339 RESID 70 (I): N 119.782 119.782 119.497 0.285 RESID 70 (I): HA 3.796 3.796 3.834 -0.038 RESID 70 (I): C 178.253 178.253 177.576 0.677 RESID 70 (I): CA 64.352 64.352 63.881 0.471 RESID 70 (I): CB 37.073 37.073 38.321 -1.248 RESID 70 (I): H 7.841 7.841 7.695 0.146 RESID 71 (L): N 120.841 120.841 121.699 -0.858 RESID 71 (L): HA 3.937 3.937 3.762 0.175 RESID 71 (L): C 179.234 179.234 178.395 0.839 RESID 71 (L): CA 57.845 57.845 58.349 -0.504 RESID 71 (L): CB 40.019 40.019 41.755 -1.736 RESID 71 (L): H 8.190 8.190 8.162 0.028 RESID 72 (Q): N 117.558 117.558 117.606 -0.048 RESID 72 (Q): HA 3.969 3.969 3.957 0.012 RESID 72 (Q): C 178.530 178.530 178.566 -0.036 RESID 72 (Q): CA 58.819 58.819 59.123 -0.304 RESID 72 (Q): CB 27.280 27.280 28.637 -1.357 RESID 72 (Q): H 8.489 8.489 8.546 -0.057 RESID 73 (S): N 116.103 116.103 115.954 0.149 RESID 73 (S): HA 4.233 4.233 4.117 0.116 RESID 73 (S): C 177.243 177.243 176.707 0.536 RESID 73 (S): CA 61.044 61.044 61.855 -0.811 RESID 73 (S): CB 62.257 62.257 63.094 -0.837 RESID 73 (S): H 7.855 7.855 8.089 -0.234 RESID 74 (V): N 120.362 120.362 120.665 -0.303 RESID 74 (V): C 177.979 177.979 177.571 0.408 RESID 74 (V): CA 65.106 65.106 65.868 -0.762 RESID 74 (V): CB 30.741 30.741 31.430 -0.689 RESID 74 (V): H 8.030 8.030 8.182 -0.152 RESID 75 (G): N 108.223 108.223 107.456 0.767 RESID 75 (G): C 174.913 174.913 175.555 -0.642 RESID 75 (G): CA 46.777 46.777 47.084 -0.307 RESID 75 (G): H 8.369 8.369 7.799 0.570 RESID 76 (A): N 123.550 123.550 124.355 -0.805 RESID 76 (A): HA 4.094 4.094 4.090 0.004 RESID 76 (A): CA 54.598 54.598 54.798 -0.200 RESID 76 (A): CB 17.623 17.623 18.280 -0.657 RESID 76 (A): H 8.115 8.115 8.388 -0.273 RESID 77 (A): N 120.410 120.410 120.910 -0.500 RESID 77 (A): C 178.988 178.988 179.494 -0.506 RESID 77 (A): CA 54.836 54.836 55.380 -0.544 RESID 77 (A): CB 17.510 17.510 17.956 -0.446 RESID 77 (A): H 8.632 8.632 8.365 0.267 RESID 78 (G): N 105.706 105.706 106.998 -1.292 RESID 78 (G): C 175.939 175.939 175.833 0.106 RESID 78 (G): CA 46.118 46.118 46.828 -0.710 RESID 78 (G): H 8.196 8.196 7.799 0.397 RESID 79 (L): N 124.128 124.128 121.790 2.338 RESID 79 (L): CA 57.402 57.402 57.653 -0.251 RESID 79 (L): CB 40.387 40.387 41.881 -1.494 RESID 79 (L): H 8.449 8.449 7.968 0.481 RESID 80 (S): N 116.251 116.251 114.838 1.413 RESID 80 (S): C 179.153 179.153 176.664 2.489 RESID 80 (S): CA 61.023 61.023 61.714 -0.691 RESID 80 (S): CB 62.255 62.255 62.578 -0.323 RESID 80 (S): H 8.120 8.120 8.244 -0.124 RESID 81 (V): N 119.310 119.310 121.891 -2.581 RESID 81 (V): C 177.652 177.652 177.805 -0.153 RESID 81 (V): CA 65.076 65.076 65.772 -0.696 RESID 81 (V): CB 31.330 31.330 31.760 -0.430 RESID 81 (V): H 7.955 7.955 8.133 -0.178 RESID 82 (T): N 115.535 115.535 116.258 -0.723 RESID 82 (T): C 176.571 176.571 176.655 -0.084 RESID 82 (T): CA 66.434 66.434 67.190 -0.756 RESID 82 (T): CB 67.742 67.742 68.484 -0.742 RESID 82 (T): H 7.888 7.888 8.432 -0.544 RESID 83 (S): N 116.537 116.537 117.710 -1.173 RESID 83 (S): HA 4.040 4.040 3.973 0.067 RESID 83 (S): C 176.761 176.761 176.301 0.460 RESID 83 (S): CA 61.564 61.564 62.181 -0.617 RESID 83 (S): CB 62.009 62.009 63.062 -1.053 RESID 83 (S): H 8.212 8.212 8.124 0.088 RESID 84 (K): N 122.353 122.353 121.535 0.818 RESID 84 (K): HA 4.119 4.119 3.977 0.142 RESID 84 (K): C 172.812 172.812 179.027 -6.215 RESID 84 (K): CA 58.435 58.435 59.482 -1.047 RESID 84 (K): CB 31.477 31.477 32.403 -0.926 RESID 84 (K): H 7.642 7.642 8.274 -0.632 RESID 85 (V): N 119.348 119.348 118.534 0.814 RESID 85 (V): C 177.948 177.948 176.794 1.154 RESID 85 (V): CA 65.389 65.389 64.954 0.435 RESID 85 (V): CB 31.846 31.846 31.979 -0.133 RESID 85 (V): H 8.414 8.414 7.708 0.706 RESID 86 (I): N 118.769 118.769 117.471 1.298 RESID 86 (I): C 177.972 177.972 176.582 1.390 RESID 86 (I): CA 63.837 63.837 62.381 1.456 RESID 86 (I): CB 36.632 36.632 38.546 -1.914 RESID 86 (I): H 8.169 8.169 7.713 0.456 RESID 87 (G): N 107.955 107.955 105.530 2.425 RESID 87 (G): C 176.571 176.571 174.067 2.504 RESID 87 (G): CA 46.511 46.511 44.682 1.829 RESID 87 (G): H 8.182 8.182 8.331 -0.149 RESID 88 (G): N 109.117 109.117 110.409 -1.292 RESID 88 (G): C 175.524 175.524 173.332 2.192 RESID 88 (G): CA 45.832 45.832 46.635 -0.803 RESID 88 (G): H 7.953 7.953 7.948 0.005 RESID 89 (F): N 121.100 121.100 122.727 -1.627 RESID 89 (F): C 176.367 176.367 174.064 2.303 RESID 89 (F): CA 56.900 56.900 57.657 -0.757 RESID 89 (F): CB 38.832 38.832 39.941 -1.109 RESID 89 (F): H 8.000 8.000 8.254 -0.254 RESID 90 (A): N 122.834 122.834 127.989 -5.155 RESID 90 (A): C 178.348 178.348 177.158 1.190 RESID 90 (A): CA 55.277 55.277 52.003 3.274 RESID 90 (A): CB 17.414 17.414 20.222 -2.808 RESID 90 (A): H 8.322 8.322 8.537 -0.215 RESID 91 (G): N 106.688 106.688 108.663 -1.975 RESID 91 (G): C 175.878 175.878 175.244 0.634 RESID 91 (G): CA 45.626 45.626 45.401 0.225 RESID 91 (G): H 8.000 8.000 8.656 -0.656 RESID 92 (T): N 115.689 115.689 114.978 0.711 RESID 92 (T): C 178.476 178.476 173.360 5.116 RESID 92 (T): CA 63.364 63.364 63.208 0.156 RESID 92 (T): CB 69.619 69.619 68.694 0.925 RESID 92 (T): H 7.754 7.754 8.017 -0.263 RESID 93 (A): N 124.835 124.835 126.346 -1.511 RESID 93 (A): CA 54.311 54.311 52.112 2.199 RESID 93 (A): CB 17.679 17.679 20.713 -3.034 RESID 93 (A): H 7.919 7.919 8.037 -0.118 RESID 94 (L): N 117.445 117.445 120.671 -3.226 RESID 94 (L): CA 56.782 56.782 55.219 1.563 RESID 94 (L): CB 40.902 40.902 41.827 -0.925 RESID 94 (L): H 8.037 8.037 8.489 -0.452 RESID 95 (G): N 106.296 106.296 108.805 -2.509 RESID 95 (G): C 175.851 175.851 173.522 2.329 RESID 95 (G): CA 46.570 46.570 44.566 2.004 RESID 95 (G): H 7.900 7.900 8.129 -0.229 RESID 96 (A): N 123.872 123.872 125.292 -1.420 RESID 96 (A): CA 54.126 54.126 52.032 2.094 RESID 96 (A): CB 17.587 17.587 19.671 -2.083 RESID 96 (A): H 7.804 7.804 7.864 -0.060 RESID 97 (W): N 120.348 120.348 121.136 -0.788 RESID 97 (W): C 176.857 176.857 175.335 1.522 RESID 97 (W): CA 56.900 56.900 55.812 1.088 RESID 97 (W): H 8.385 8.385 8.514 -0.129 RESID 98 (L): N 117.756 117.756 121.017 -3.261 RESID 98 (L): C 177.659 177.659 175.657 2.002 RESID 98 (L): CA 55.103 55.103 55.474 -0.371 RESID 98 (L): CB 41.418 41.418 42.057 -0.639 RESID 98 (L): H 7.880 7.880 7.896 -0.016 RESID 99 (G): N 107.285 107.285 109.698 -2.413 RESID 99 (G): C 173.815 173.815 174.198 -0.383 RESID 99 (G): CA 44.947 44.947 44.673 0.274 RESID 99 (G): H 7.694 7.694 8.315 -0.621 RESID 100 (S): N 117.139 117.139 118.770 -1.631 RESID 100 (S): C 172.179 172.179 172.902 -0.723 RESID 100 (S): CA 56.015 56.015 57.618 -1.603 RESID 100 (S): CB 62.771 62.771 62.288 0.483 RESID 100 (S): H 8.030 8.030 8.268 -0.238 RESID 102 (P): C 177.073 177.073 176.615 0.458 RESID 102 (P): CA 62.199 62.199 62.884 -0.685 RESID 102 (P): CB 31.211 31.211 31.420 -0.209 RESID 103 (S): N 117.115 117.115 119.192 -2.077 RESID 103 (S): C 173.898 173.898 174.419 -0.521 RESID 103 (S): CA 57.904 57.904 58.722 -0.818 RESID 103 (S): CB 63.360 63.360 62.959 0.401 RESID 103 (S): H 8.345 8.345 8.543 -0.198 N HA C CA CB H RESID 3 (K): 1.341 0.299 2.259 0.355 -0.966 0.063 RESID 4 (E): -1.810 0.562 0.367 0.004 -1.761 -0.005 RESID 5 (S): 0.415 -0.665 -0.168 0.256 0.058 0.133 RESID 6 (G): -4.197 ----- 0.379 0.834 ----- -0.629 RESID 7 (W): -1.101 0.219 1.486 -0.163 0.335 0.154 RESID 8 (D): -2.132 -0.305 1.347 2.345 -1.973 0.207 RESID 9 (S): -2.923 -0.671 ----- 1.746 -1.805 -0.140 RESID 10 (G): 1.074 ----- -1.228 0.975 ----- -0.010 RESID 11 (R): 1.156 -0.349 -0.806 0.763 -1.183 -0.415 RESID 12 (A): -0.786 0.009 0.612 -0.382 -0.653 -0.370 RESID 13 (A): 0.590 0.009 -0.895 -0.300 -0.493 -0.518 RESID 14 (V): -2.065 -0.077 -0.662 0.540 -0.260 -0.088 RESID 15 (A): -0.208 0.018 0.933 -0.136 -0.604 0.204 RESID 16 (A): 1.714 0.021 1.110 -0.367 -1.002 -0.067 RESID 17 (V): 2.058 -0.149 0.328 1.827 -0.986 0.260 RESID 18 (V): 3.551 ----- 0.746 2.707 -2.018 0.865 RESID 19 (G): -3.191 ----- 1.635 0.237 ----- 0.113 RESID 20 (G): -3.757 ----- -1.033 1.766 ----- 0.253 RESID 21 (V): -0.074 ----- -0.388 -4.170 -0.951 0.468 RESID 23 (A): 3.292 0.256 -0.041 -1.472 -1.660 0.073 RESID 24 (V): 1.194 -0.069 -0.623 0.882 0.680 -0.135 RESID 25 (G): -0.398 ----- -0.274 -0.182 ----- 0.346 RESID 26 (T): -1.402 ----- 0.003 -0.304 -0.479 -0.383 RESID 27 (V): 1.176 0.159 0.000 -0.627 -1.044 -0.441 RESID 28 (L): -0.961 0.052 1.124 -0.480 -1.696 0.282 RESID 29 (V): 1.498 0.203 0.645 -1.042 -0.591 -0.322 RESID 30 (A): 1.622 0.112 0.740 -0.423 -0.499 -0.164 RESID 31 (L): -1.081 0.197 0.704 -1.089 -0.813 0.255 RESID 32 (S): 1.801 -0.031 -0.571 -0.259 -0.658 -0.039 RESID 33 (A): 1.513 0.147 -0.095 -0.889 -1.070 -0.092 RESID 34 (M): 3.239 0.381 -0.329 -1.313 0.778 -0.504 RESID 35 (G): 0.927 ----- 0.364 -0.621 ----- -0.700 RESID 36 (F): 2.882 -0.427 2.766 1.883 -0.590 0.496 RESID 37 (T): -2.270 -0.430 2.527 3.553 -1.603 0.361 RESID 38 (S): 0.189 -0.519 1.332 0.276 -0.661 -0.464 RESID 39 (V): -1.478 0.071 -0.446 -1.114 -0.823 -0.054 RESID 40 (G): 0.928 ----- -0.754 -0.497 ----- -0.135 RESID 41 (I): 0.511 0.198 0.514 -0.054 0.335 -0.056 RESID 42 (A): 3.538 0.122 -0.171 -0.665 -0.493 -0.259 RESID 43 (A): 0.118 -0.170 -0.833 0.329 -0.476 0.493 RESID 44 (S): -2.151 -0.317 0.294 -0.111 -0.389 0.100 RESID 45 (S): -0.066 -0.200 0.212 -0.742 -0.562 -0.323 RESID 46 (I): 1.711 0.033 1.440 -0.079 -1.043 -0.035 RESID 47 (A): 2.222 -0.107 1.324 -0.241 -1.124 0.638 RESID 48 (A): 2.173 -0.058 ----- 0.614 -1.530 -0.050 RESID 49 (K): 5.315 0.206 3.499 -1.669 -0.234 -0.767 RESID 50 (M): 2.209 -0.467 1.762 1.902 -2.098 0.155 RESID 51 (M): -5.356 0.100 2.862 1.068 0.499 -0.357 RESID 52 (S): -3.203 -0.745 2.311 1.484 -1.633 -0.216 RESID 53 (T): -2.130 -0.466 2.711 2.115 -1.211 -0.244 RESID 54 (A): 1.692 -0.560 2.064 2.470 -2.597 0.021 RESID 55 (A): -3.238 0.009 2.361 1.512 -0.515 -0.246 RESID 56 (I): -3.751 -0.113 1.741 0.665 0.903 -0.584 RESID 57 (A): -4.961 -0.435 1.813 1.432 -1.614 0.278 RESID 58 (N): -3.279 0.191 2.045 -0.292 -0.013 -0.373 RESID 59 (G): 1.640 ----- 1.983 0.994 ----- 0.279 RESID 60 (G): 0.975 ----- -0.228 -0.128 ----- -0.196 RESID 61 (G): -3.198 ----- 0.819 0.485 ----- 0.576 RESID 62 (V): 4.126 -0.282 -1.282 0.067 -0.320 -0.335 RESID 63 (A): 2.851 -0.016 0.576 -1.287 -0.409 0.164 RESID 64 (A): 3.234 -0.085 1.850 1.381 -1.117 0.561 RESID 65 (G): -2.616 ----- 1.116 1.952 ----- 0.585 RESID 66 (S): 1.364 0.192 -0.010 -1.474 -0.646 -0.799 RESID 67 (L): 0.396 0.029 0.088 -0.295 -1.223 0.093 RESID 68 (V): -0.532 -0.070 -0.039 0.708 -0.579 -0.051 RESID 69 (A): -0.114 0.222 1.617 -0.426 -0.532 -0.339 RESID 70 (I): 0.285 -0.038 0.677 0.471 -1.248 0.146 RESID 71 (L): -0.858 0.175 0.839 -0.504 -1.736 0.028 RESID 72 (Q): -0.048 0.012 -0.036 -0.304 -1.357 -0.057 RESID 73 (S): 0.149 0.116 0.536 -0.811 -0.837 -0.234 RESID 74 (V): -0.303 ----- 0.408 -0.762 -0.689 -0.152 RESID 75 (G): 0.767 ----- -0.642 -0.307 ----- 0.570 RESID 76 (A): -0.805 0.004 ----- -0.200 -0.657 -0.273 RESID 77 (A): -0.500 ----- -0.506 -0.544 -0.446 0.267 RESID 78 (G): -1.292 ----- 0.106 -0.710 ----- 0.397 RESID 79 (L): 2.338 ----- ----- -0.251 -1.494 0.481 RESID 80 (S): 1.413 ----- 2.489 -0.691 -0.323 -0.124 RESID 81 (V): -2.581 ----- -0.153 -0.696 -0.430 -0.178 RESID 82 (T): -0.723 ----- -0.084 -0.756 -0.742 -0.544 RESID 83 (S): -1.173 0.067 0.460 -0.617 -1.053 0.088 RESID 84 (K): 0.818 0.142 -6.215 -1.047 -0.926 -0.632 RESID 85 (V): 0.814 ----- 1.154 0.435 -0.133 0.706 RESID 86 (I): 1.298 ----- 1.390 1.456 -1.914 0.456 RESID 87 (G): 2.425 ----- 2.504 1.829 ----- -0.149 RESID 88 (G): -1.292 ----- 2.192 -0.803 ----- 0.005 RESID 89 (F): -1.627 ----- 2.303 -0.757 -1.109 -0.254 RESID 90 (A): -5.155 ----- 1.190 3.274 -2.808 -0.215 RESID 91 (G): -1.975 ----- 0.634 0.225 ----- -0.656 RESID 92 (T): 0.711 ----- 5.116 0.156 0.925 -0.263 RESID 93 (A): -1.511 ----- ----- 2.199 -3.034 -0.118 RESID 94 (L): -3.226 ----- ----- 1.563 -0.925 -0.452 RESID 95 (G): -2.509 ----- 2.329 2.004 ----- -0.229 RESID 96 (A): -1.420 ----- ----- 2.094 -2.083 -0.060 RESID 97 (W): -0.788 ----- 1.522 1.088 ----- -0.129 RESID 98 (L): -3.261 ----- 2.002 -0.371 -0.639 -0.016 RESID 99 (G): -2.413 ----- -0.383 0.274 ----- -0.621 RESID 100 (S): -1.631 ----- -0.723 -1.603 0.483 -0.238 RESID 102 (P): ----- ----- 0.458 -0.685 -0.209 ----- RESID 103 (S): -2.077 ----- -0.521 -0.818 0.401 -0.198 DATA CS_STAT_INFO N RMS: 2.214 ppm Count: 99 Average Difference: 0.263 +/- 2.210 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 89 Average Difference: 0.024 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 1.566 ppm Count: 93 Average Difference: -0.717 +/- 1.400 ppm DATA CS_STAT_INFO CA RMS: 1.236 ppm Count: 100 Average Difference: -0.213 +/- 1.223 ppm DATA CS_STAT_INFO CB RMS: 1.156 ppm Count: 80 Average Difference: 0.832 +/- 0.807 ppm DATA CS_STAT_INFO HN RMS: 0.356 ppm Count: 99 Average Difference: 0.053 +/- 0.354 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.366 109.366 111.221 -1.855 RESID 2 (G): C 174.543 174.543 173.545 0.998 RESID 2 (G): CA 45.695 45.695 45.178 0.517 RESID 2 (G): H 8.271 8.271 8.904 -0.633 RESID 3 (K): N 121.129 121.129 120.075 1.054 RESID 3 (K): HA 4.132 4.132 4.266 -0.134 RESID 3 (K): C 177.234 177.234 178.247 -1.013 RESID 3 (K): CA 56.812 56.812 58.752 -1.940 RESID 3 (K): CB 31.846 31.846 32.508 -0.662 RESID 3 (K): H 8.057 8.057 8.451 -0.394 RESID 4 (E): N 120.318 120.318 117.544 2.774 RESID 4 (E): HA 4.155 4.155 4.112 0.043 RESID 4 (E): C 176.857 176.857 175.644 1.213 RESID 4 (E): CA 56.871 56.871 57.968 -1.097 RESID 4 (E): CB 28.388 28.388 29.805 -1.417 RESID 4 (E): H 8.398 8.398 8.440 -0.042 RESID 5 (S): N 115.504 115.504 112.078 3.426 RESID 5 (S): HA 3.843 3.843 4.268 -0.425 RESID 5 (S): C 175.337 175.337 174.288 1.049 RESID 5 (S): CA 58.524 58.524 58.577 -0.053 RESID 5 (S): CB 63.360 63.360 62.523 0.838 RESID 5 (S): H 8.089 8.089 8.326 -0.237 RESID 6 (G): N 110.761 110.761 110.583 0.178 RESID 6 (G): C 174.581 174.581 173.056 1.525 RESID 6 (G): CA 45.566 45.566 44.956 0.610 RESID 6 (G): H 8.197 8.197 8.101 0.096 RESID 7 (W): N 121.800 121.800 121.307 0.493 RESID 7 (W): HA 4.560 4.560 5.081 -0.521 RESID 7 (W): C 176.920 176.920 174.162 2.758 RESID 7 (W): CA 58.081 58.081 57.173 0.908 RESID 7 (W): CB 28.679 28.679 30.931 -2.252 RESID 7 (W): H 8.184 8.184 8.543 -0.359 RESID 8 (D): N 121.132 121.132 124.853 -3.721 RESID 8 (D): HA 4.395 4.395 4.834 -0.439 RESID 8 (D): C 176.941 176.941 174.983 1.958 RESID 8 (D): CA 56.244 56.244 54.395 1.849 RESID 8 (D): CB 39.945 39.945 41.420 -1.475 RESID 8 (D): H 8.332 8.332 8.234 0.098 RESID 9 (S): N 116.148 116.148 116.175 -0.027 RESID 9 (S): HA 3.861 3.861 4.554 -0.693 RESID 9 (S): CA 60.081 60.081 57.996 2.085 RESID 9 (S): CB 62.255 62.255 64.048 -1.793 RESID 9 (S): H 8.129 8.129 7.957 0.172 RESID 10 (G): N 110.747 110.747 109.417 1.330 RESID 10 (G): C 174.682 174.682 174.956 -0.274 RESID 10 (G): CA 46.600 46.600 44.882 1.718 RESID 10 (G): H 8.216 8.216 7.911 0.305 RESID 11 (R): N 121.405 121.405 120.177 1.228 RESID 11 (R): HA 3.857 3.857 3.938 -0.081 RESID 11 (R): C 178.328 178.328 177.997 0.331 RESID 11 (R): CA 59.085 59.085 58.653 0.432 RESID 11 (R): CB 29.047 29.047 29.500 -0.453 RESID 11 (R): H 8.158 8.158 8.697 -0.539 RESID 12 (A): N 122.167 122.167 121.798 0.369 RESID 12 (A): HA 4.100 4.100 3.978 0.122 RESID 12 (A): C 180.129 180.129 179.418 0.711 RESID 12 (A): CA 54.392 54.392 54.379 0.013 RESID 12 (A): CB 17.414 17.414 17.798 -0.384 RESID 12 (A): H 7.963 7.963 8.264 -0.301 RESID 13 (A): N 122.150 122.150 121.571 0.579 RESID 13 (A): HA 4.037 4.037 3.862 0.175 RESID 13 (A): C 179.095 179.095 179.665 -0.570 RESID 13 (A): CA 54.716 54.716 54.943 -0.227 RESID 13 (A): CB 17.561 17.561 17.806 -0.245 RESID 13 (A): H 7.881 7.881 7.993 -0.112 RESID 14 (V): N 117.107 117.107 118.752 -1.645 RESID 14 (V): HA 3.480 3.480 3.489 -0.009 RESID 14 (V): C 177.586 177.586 177.942 -0.356 RESID 14 (V): CA 66.198 66.198 65.989 0.209 RESID 14 (V): CB 30.520 30.520 31.406 -0.886 RESID 14 (V): H 7.888 7.888 8.035 -0.147 RESID 15 (A): N 121.333 121.333 121.622 -0.289 RESID 15 (A): HA 3.981 3.981 3.960 0.021 RESID 15 (A): C 180.373 180.373 179.326 1.047 RESID 15 (A): CA 55.011 55.011 55.041 -0.030 RESID 15 (A): CB 17.252 17.252 17.877 -0.625 RESID 15 (A): H 8.037 8.037 7.773 0.264 RESID 16 (A): N 121.158 121.158 118.953 2.205 RESID 16 (A): HA 4.146 4.146 4.077 0.069 RESID 16 (A): C 179.828 179.828 178.625 1.203 RESID 16 (A): CA 54.451 54.451 54.561 -0.110 RESID 16 (A): CB 17.487 17.487 18.602 -1.115 RESID 16 (A): H 7.819 7.819 7.838 -0.019 RESID 17 (V): N 118.417 118.417 117.433 0.984 RESID 17 (V): HA 3.778 3.778 3.801 -0.023 RESID 17 (V): C 178.020 178.020 177.320 0.700 RESID 17 (V): CA 65.578 65.578 65.150 0.428 RESID 17 (V): CB 31.085 31.085 32.006 -0.921 RESID 17 (V): H 7.848 7.848 7.527 0.321 RESID 18 (V): N 119.240 119.240 120.182 -0.942 RESID 18 (V): C 177.719 177.719 176.141 1.578 RESID 18 (V): CA 65.991 65.991 64.326 1.665 RESID 18 (V): CB 30.187 30.187 32.014 -1.827 RESID 18 (V): H 8.377 8.377 7.610 0.767 RESID 19 (G): N 106.009 106.009 106.275 -0.266 RESID 19 (G): C 176.212 176.212 173.711 2.501 RESID 19 (G): CA 46.244 46.244 44.656 1.588 RESID 19 (G): H 8.122 8.122 7.107 1.015 RESID 20 (G): N 110.216 110.216 112.565 -2.349 RESID 20 (G): C 174.097 174.097 175.383 -1.286 RESID 20 (G): CA 46.334 46.334 45.377 0.957 RESID 20 (G): H 8.039 8.039 8.019 0.020 RESID 21 (V): N 121.188 121.188 122.587 -1.399 RESID 21 (V): C 177.073 177.073 177.087 -0.014 RESID 21 (V): CA 62.574 62.574 66.580 -4.006 RESID 21 (V): CB 30.790 30.790 31.896 -1.106 RESID 21 (V): H 7.983 7.983 7.969 0.014 RESID 23 (A): N 125.091 125.091 122.224 2.867 RESID 23 (A): HA 4.260 4.260 4.092 0.168 RESID 23 (A): C 179.523 179.523 180.253 -0.730 RESID 23 (A): CA 53.683 53.683 55.077 -1.394 RESID 23 (A): CB 16.383 16.383 18.020 -1.637 RESID 23 (A): H 8.036 8.036 8.226 -0.190 RESID 24 (V): N 118.793 118.793 117.401 1.392 RESID 24 (V): HA 3.708 3.708 3.697 0.011 RESID 24 (V): C 177.901 177.901 178.250 -0.349 RESID 24 (V): CA 65.430 65.430 66.414 -0.984 RESID 24 (V): CB 31.318 31.318 30.988 0.331 RESID 24 (V): H 8.195 8.195 8.195 -0.000 RESID 25 (G): N 108.367 108.367 109.052 -0.685 RESID 25 (G): C 175.424 175.424 176.134 -0.710 RESID 25 (G): CA 47.334 47.334 47.550 -0.216 RESID 25 (G): H 8.651 8.651 8.433 0.218 RESID 26 (T): N 116.448 116.448 119.455 -3.007 RESID 26 (T): C 176.843 176.843 176.889 -0.046 RESID 26 (T): CA 65.962 65.962 66.895 -0.933 RESID 26 (T): CB 68.414 68.414 68.743 -0.329 RESID 26 (T): H 7.975 7.975 8.027 -0.052 RESID 27 (V): N 122.810 122.810 121.941 0.869 RESID 27 (V): HA 3.719 3.719 3.679 0.040 RESID 27 (V): C 177.618 177.618 177.887 -0.269 RESID 27 (V): CA 65.726 65.726 66.565 -0.839 RESID 27 (V): CB 30.667 30.667 31.212 -0.545 RESID 27 (V): H 7.559 7.559 8.136 -0.577 RESID 28 (L): N 119.566 119.566 119.852 -0.286 RESID 28 (L): HA 3.953 3.953 3.960 -0.007 RESID 28 (L): C 179.666 179.666 179.374 0.292 RESID 28 (L): CA 57.845 57.845 58.201 -0.356 RESID 28 (L): CB 40.166 40.166 40.933 -0.767 RESID 28 (L): H 8.086 8.086 7.842 0.244 RESID 29 (V): N 119.468 119.468 118.571 0.897 RESID 29 (V): HA 3.653 3.653 3.524 0.129 RESID 29 (V): C 178.639 178.639 177.638 1.001 RESID 29 (V): CA 65.473 65.473 67.030 -1.557 RESID 29 (V): CB 30.609 30.609 31.334 -0.725 RESID 29 (V): H 8.066 8.066 8.289 -0.223 RESID 30 (A): N 124.255 124.255 123.422 0.833 RESID 30 (A): HA 4.165 4.165 4.115 0.050 RESID 30 (A): C 180.303 180.303 178.701 1.602 RESID 30 (A): CA 54.834 54.834 54.870 -0.036 RESID 30 (A): CB 17.708 17.708 18.370 -0.662 RESID 30 (A): H 7.688 7.688 7.725 -0.037 RESID 31 (L): N 118.268 118.268 118.398 -0.130 RESID 31 (L): HA 4.141 4.141 4.110 0.031 RESID 31 (L): C 179.271 179.271 179.364 -0.093 RESID 31 (L): CA 57.078 57.078 57.364 -0.286 RESID 31 (L): CB 40.902 40.902 41.609 -0.707 RESID 31 (L): H 8.326 8.326 8.117 0.209 RESID 32 (S): N 114.984 114.984 115.594 -0.610 RESID 32 (S): HA 3.952 3.952 4.188 -0.236 RESID 32 (S): C 176.284 176.284 174.902 1.382 RESID 32 (S): CA 60.885 60.885 61.519 -0.634 RESID 32 (S): CB 62.410 62.410 63.330 -0.920 RESID 32 (S): H 8.062 8.062 8.557 -0.495 RESID 33 (A): N 124.588 124.588 121.195 3.393 RESID 33 (A): HA 4.225 4.225 4.522 -0.297 RESID 33 (A): C 179.033 179.033 176.883 2.150 RESID 33 (A): CA 53.713 53.713 51.458 2.255 RESID 33 (A): CB 17.929 17.929 17.551 0.378 RESID 33 (A): H 7.813 7.813 7.975 -0.162 RESID 34 (M): N 116.808 116.808 119.694 -2.886 RESID 34 (M): HA 4.285 4.285 4.523 -0.238 RESID 34 (M): C 176.807 176.807 176.014 0.793 RESID 34 (M): CA 56.576 56.576 55.273 1.303 RESID 34 (M): CB 32.435 32.435 32.962 -0.527 RESID 34 (M): H 7.691 7.691 7.596 0.095 RESID 35 (G): N 107.020 107.020 106.905 0.115 RESID 35 (G): C 174.493 174.493 173.855 0.638 RESID 35 (G): CA 45.065 45.065 45.105 -0.040 RESID 35 (G): H 7.793 7.793 8.240 -0.447 RESID 36 (F): N 120.285 120.285 117.796 2.489 RESID 36 (F): HA 4.507 4.507 4.680 -0.173 RESID 36 (F): C 176.876 176.876 175.206 1.670 RESID 36 (F): CA 58.937 58.937 58.615 0.322 RESID 36 (F): CB 38.178 38.178 40.315 -2.137 RESID 36 (F): H 8.215 8.215 8.056 0.159 RESID 37 (T): N 114.008 114.008 115.720 -1.712 RESID 37 (T): HA 4.080 4.080 3.976 0.104 RESID 37 (T): C 175.751 175.751 174.048 1.703 RESID 37 (T): CA 64.220 64.220 63.166 1.054 RESID 37 (T): CB 68.514 68.514 69.039 -0.525 RESID 37 (T): H 8.111 8.111 7.883 0.228 RESID 38 (S): N 116.646 116.646 117.256 -0.610 RESID 38 (S): HA 3.918 3.918 4.456 -0.538 RESID 38 (S): C 176.744 176.744 174.136 2.608 RESID 38 (S): CA 59.911 59.911 59.743 0.168 RESID 38 (S): CB 62.624 62.624 63.865 -1.242 RESID 38 (S): H 8.079 8.079 8.359 -0.280 RESID 39 (V): N 121.929 121.929 119.484 2.445 RESID 39 (V): HA 3.909 3.909 3.792 0.117 RESID 39 (V): C 177.033 177.033 177.142 -0.109 RESID 39 (V): CA 64.988 64.988 63.647 1.341 RESID 39 (V): CB 30.667 30.667 32.295 -1.628 RESID 39 (V): H 7.985 7.985 8.034 -0.049 RESID 40 (G): N 108.633 108.633 111.014 -2.381 RESID 40 (G): C 176.038 176.038 176.215 -0.177 RESID 40 (G): CA 46.865 46.865 47.704 -0.839 RESID 40 (G): H 8.267 8.267 8.674 -0.407 RESID 41 (I): N 122.466 122.466 122.940 -0.474 RESID 41 (I): HA 3.871 3.871 3.632 0.239 RESID 41 (I): C 178.363 178.363 178.078 0.285 RESID 41 (I): CA 63.515 63.515 64.314 -0.799 RESID 41 (I): CB 37.238 37.238 37.641 -0.403 RESID 41 (I): H 7.865 7.865 7.945 -0.080 RESID 42 (A): N 125.064 125.064 120.888 4.176 RESID 42 (A): HA 4.099 4.099 3.946 0.153 RESID 42 (A): C 179.385 179.385 179.428 -0.043 RESID 42 (A): CA 54.480 54.480 55.055 -0.575 RESID 42 (A): CB 17.487 17.487 17.897 -0.410 RESID 42 (A): H 7.930 7.930 7.905 0.025 RESID 43 (A): N 120.594 120.594 120.180 0.414 RESID 43 (A): HA 3.937 3.937 3.949 -0.012 RESID 43 (A): C 179.088 179.088 179.416 -0.328 RESID 43 (A): CA 55.100 55.100 54.680 0.420 RESID 43 (A): CB 17.635 17.635 18.104 -0.469 RESID 43 (A): H 8.639 8.639 8.044 0.595 RESID 44 (S): N 113.012 113.012 114.877 -1.865 RESID 44 (S): HA 3.966 3.966 4.216 -0.250 RESID 44 (S): C 176.898 176.898 176.734 0.164 RESID 44 (S): CA 61.139 61.139 61.905 -0.766 RESID 44 (S): CB 62.347 62.347 63.173 -0.826 RESID 44 (S): H 8.193 8.193 8.316 -0.123 RESID 45 (S): N 118.714 118.714 118.369 0.345 RESID 45 (S): HA 3.975 3.975 4.123 -0.148 RESID 45 (S): C 177.131 177.131 176.625 0.506 RESID 45 (S): CA 61.210 61.210 62.409 -1.199 RESID 45 (S): CB 62.255 62.255 62.964 -0.709 RESID 45 (S): H 7.944 7.944 8.144 -0.200 RESID 46 (I): N 122.912 122.912 121.014 1.898 RESID 46 (I): HA 3.757 3.757 3.803 -0.046 RESID 46 (I): C 177.813 177.813 177.392 0.421 RESID 46 (I): CA 64.191 64.191 62.742 1.449 RESID 46 (I): CB 36.926 36.926 37.330 -0.404 RESID 46 (I): H 8.028 8.028 7.979 0.049 RESID 47 (A): N 122.990 122.990 121.114 1.876 RESID 47 (A): HA 3.956 3.956 3.965 -0.009 RESID 47 (A): C 180.294 180.294 179.926 0.368 RESID 47 (A): CA 54.338 54.338 54.763 -0.425 RESID 47 (A): CB 17.702 17.702 18.649 -0.948 RESID 47 (A): H 8.333 8.333 7.694 0.639 RESID 48 (A): N 121.988 121.988 120.516 1.472 RESID 48 (A): HA 4.068 4.068 3.968 0.100 RESID 48 (A): CA 54.421 54.421 54.428 -0.007 RESID 48 (A): CB 17.702 17.702 19.193 -1.491 RESID 48 (A): H 7.879 7.879 8.214 -0.335 RESID 49 (K): N 119.094 119.094 113.702 5.392 RESID 49 (K): HA 4.146 4.146 4.406 -0.260 RESID 49 (K): C 179.649 179.649 174.626 5.023 RESID 49 (K): CA 57.157 57.157 56.402 0.755 RESID 49 (K): CB 31.330 31.330 34.446 -3.116 RESID 49 (K): H 7.727 7.727 7.679 0.048 RESID 50 (M): N 120.498 120.498 119.019 1.479 RESID 50 (M): HA 4.156 4.156 4.631 -0.475 RESID 50 (M): C 177.949 177.949 174.199 3.750 RESID 50 (M): CA 57.136 57.136 56.078 1.058 RESID 50 (M): CB 31.922 31.922 32.660 -0.738 RESID 50 (M): H 8.395 8.395 8.401 -0.006 RESID 51 (M): N 117.689 117.689 121.760 -4.071 RESID 51 (M): HA 4.222 4.222 4.809 -0.587 RESID 51 (M): C 177.674 177.674 174.184 3.490 RESID 51 (M): CA 57.638 57.638 55.385 2.253 RESID 51 (M): CB 31.785 31.785 34.523 -2.738 RESID 51 (M): H 8.234 8.234 8.050 0.184 RESID 52 (S): N 114.385 114.385 116.050 -1.665 RESID 52 (S): HA 4.001 4.001 4.681 -0.680 RESID 52 (S): C 176.079 176.079 174.645 1.434 RESID 52 (S): CA 59.911 59.911 57.845 2.066 RESID 52 (S): CB 62.624 62.624 63.905 -1.281 RESID 52 (S): H 7.893 7.893 8.535 -0.642 RESID 53 (T): N 117.304 117.304 116.112 1.192 RESID 53 (T): HA 4.104 4.104 4.068 0.036 RESID 53 (T): C 175.436 175.436 174.462 0.974 RESID 53 (T): CA 64.220 64.220 63.578 0.642 RESID 53 (T): CB 68.514 68.514 68.950 -0.436 RESID 53 (T): H 7.794 7.794 8.428 -0.634 RESID 54 (A): N 125.382 125.382 122.288 3.094 RESID 54 (A): HA 4.094 4.094 4.101 -0.007 RESID 54 (A): C 178.328 178.328 176.155 2.173 RESID 54 (A): CA 54.096 54.096 53.073 1.023 RESID 54 (A): CB 17.708 17.708 18.777 -1.069 RESID 54 (A): H 8.204 8.204 7.693 0.511 RESID 55 (A): N 119.929 119.929 121.018 -1.089 RESID 55 (A): HA 4.125 4.125 4.003 0.122 RESID 55 (A): C 179.183 179.183 176.806 2.377 RESID 55 (A): CA 54.037 54.037 52.775 1.262 RESID 55 (A): CB 17.708 17.708 18.236 -0.528 RESID 55 (A): H 7.951 7.951 8.466 -0.515 RESID 56 (I): N 117.016 117.016 120.047 -3.031 RESID 56 (I): HA 3.950 3.950 4.097 -0.147 RESID 56 (I): C 177.222 177.222 176.058 1.164 RESID 56 (I): CA 62.184 62.184 60.995 1.189 RESID 56 (I): CB 37.073 37.073 35.389 1.684 RESID 56 (I): H 7.561 7.561 8.099 -0.538 RESID 57 (A): N 124.191 124.191 128.141 -3.950 RESID 57 (A): HA 4.177 4.177 3.907 0.270 RESID 57 (A): C 178.190 178.190 176.983 1.207 RESID 57 (A): CA 53.536 53.536 53.936 -0.400 RESID 57 (A): CB 17.929 17.929 17.677 0.252 RESID 57 (A): H 7.982 7.982 8.014 -0.032 RESID 58 (N): N 116.132 116.132 120.826 -4.694 RESID 58 (N): HA 4.673 4.673 4.843 -0.170 RESID 58 (N): C 176.344 176.344 175.583 0.761 RESID 58 (N): CA 53.477 53.477 53.045 0.432 RESID 58 (N): CB 38.472 38.472 40.110 -1.638 RESID 58 (N): H 8.113 8.113 8.282 -0.169 RESID 59 (G): N 108.808 108.808 112.745 -3.937 RESID 59 (G): C 174.958 174.958 174.949 0.009 RESID 59 (G): CA 45.655 45.655 44.816 0.839 RESID 59 (G): H 8.152 8.152 8.584 -0.432 RESID 60 (G): N 108.832 108.832 110.568 -1.736 RESID 60 (G): C 174.631 174.631 175.238 -0.607 RESID 60 (G): CA 45.419 45.419 45.113 0.306 RESID 60 (G): H 8.218 8.218 7.947 0.271 RESID 61 (G): N 108.966 108.966 108.830 0.136 RESID 61 (G): C 174.594 174.594 174.454 0.140 RESID 61 (G): CA 45.360 45.360 44.644 0.716 RESID 61 (G): H 8.175 8.175 7.890 0.285 RESID 62 (V): N 120.209 120.209 119.444 0.765 RESID 62 (V): HA 4.006 4.006 3.897 0.109 RESID 62 (V): C 176.077 176.077 177.402 -1.325 RESID 62 (V): CA 62.390 62.390 63.900 -1.510 RESID 62 (V): CB 31.698 31.698 31.491 0.207 RESID 62 (V): H 7.882 7.882 8.273 -0.391 RESID 63 (A): N 126.966 126.966 121.660 5.306 RESID 63 (A): HA 4.026 4.026 4.176 -0.150 RESID 63 (A): C 178.064 178.064 177.301 0.763 RESID 63 (A): CA 52.503 52.503 53.649 -1.146 RESID 63 (A): CB 18.225 18.225 18.484 -0.259 RESID 63 (A): H 8.237 8.237 7.859 0.378 RESID 64 (A): N 123.432 123.432 121.451 1.981 RESID 64 (A): HA 4.015 4.015 4.125 -0.110 RESID 64 (A): C 178.995 178.995 177.576 1.419 RESID 64 (A): CA 54.421 54.421 53.608 0.814 RESID 64 (A): CB 18.003 18.003 18.326 -0.323 RESID 64 (A): H 8.421 8.421 7.815 0.606 RESID 65 (G): N 105.577 105.577 111.951 -6.374 RESID 65 (G): C 176.367 176.367 175.067 1.300 RESID 65 (G): CA 46.244 46.244 44.755 1.489 RESID 65 (G): H 8.448 8.448 7.715 0.733 RESID 66 (S): N 117.656 117.656 116.918 0.738 RESID 66 (S): HA 4.394 4.394 4.243 0.151 RESID 66 (S): C 176.329 176.329 176.891 -0.562 RESID 66 (S): CA 60.236 60.236 61.117 -0.881 RESID 66 (S): CB 62.476 62.476 62.955 -0.479 RESID 66 (S): H 7.899 7.899 8.534 -0.635 RESID 67 (L): N 122.743 122.743 123.070 -0.327 RESID 67 (L): HA 4.050 4.050 3.894 0.156 RESID 67 (L): C 178.442 178.442 178.302 0.140 RESID 67 (L): CA 57.520 57.520 58.084 -0.564 RESID 67 (L): CB 40.681 40.681 41.970 -1.289 RESID 67 (L): H 7.955 7.955 8.311 -0.356 RESID 68 (V): N 118.400 118.400 118.796 -0.396 RESID 68 (V): HA 3.471 3.471 3.452 0.019 RESID 68 (V): C 177.297 177.297 177.540 -0.243 RESID 68 (V): CA 66.670 66.670 66.939 -0.269 RESID 68 (V): CB 30.520 30.520 31.400 -0.880 RESID 68 (V): H 8.039 8.039 8.318 -0.279 RESID 69 (A): N 121.927 121.927 121.554 0.373 RESID 69 (A): HA 4.205 4.205 4.265 -0.060 RESID 69 (A): C 181.258 181.258 179.659 1.599 RESID 69 (A): CA 54.982 54.982 54.780 0.202 RESID 69 (A): CB 17.414 17.414 18.205 -0.791 RESID 69 (A): H 7.631 7.631 7.830 -0.199 RESID 70 (I): N 119.782 119.782 119.532 0.250 RESID 70 (I): HA 3.796 3.796 3.595 0.201 RESID 70 (I): C 178.253 178.253 178.082 0.171 RESID 70 (I): CA 64.352 64.352 65.492 -1.139 RESID 70 (I): CB 37.073 37.073 37.924 -0.851 RESID 70 (I): H 7.841 7.841 7.321 0.520 RESID 71 (L): N 120.841 120.841 119.648 1.193 RESID 71 (L): HA 3.937 3.937 3.784 0.153 RESID 71 (L): C 179.234 179.234 178.865 0.369 RESID 71 (L): CA 57.845 57.845 58.572 -0.727 RESID 71 (L): CB 40.019 40.019 41.692 -1.673 RESID 71 (L): H 8.190 8.190 8.303 -0.113 RESID 72 (Q): N 117.558 117.558 117.695 -0.137 RESID 72 (Q): HA 3.969 3.969 3.913 0.056 RESID 72 (Q): C 178.530 178.530 178.891 -0.361 RESID 72 (Q): CA 58.819 58.819 59.257 -0.438 RESID 72 (Q): CB 27.280 27.280 28.629 -1.349 RESID 72 (Q): H 8.489 8.489 8.068 0.421 RESID 73 (S): N 116.103 116.103 115.051 1.052 RESID 73 (S): HA 4.233 4.233 4.210 0.023 RESID 73 (S): C 177.243 177.243 176.901 0.342 RESID 73 (S): CA 61.044 61.044 61.932 -0.888 RESID 73 (S): CB 62.257 62.257 63.043 -0.786 RESID 73 (S): H 7.855 7.855 8.012 -0.157 RESID 74 (V): N 120.362 120.362 120.978 -0.616 RESID 74 (V): C 177.979 177.979 178.260 -0.281 RESID 74 (V): CA 65.106 65.106 65.888 -0.782 RESID 74 (V): CB 30.741 30.741 31.107 -0.366 RESID 74 (V): H 8.030 8.030 8.303 -0.273 RESID 75 (G): N 108.223 108.223 106.030 2.193 RESID 75 (G): C 174.913 174.913 175.524 -0.611 RESID 75 (G): CA 46.777 46.777 46.914 -0.137 RESID 75 (G): H 8.369 8.369 7.928 0.441 RESID 76 (A): N 123.550 123.550 125.286 -1.736 RESID 76 (A): HA 4.094 4.094 4.083 0.011 RESID 76 (A): CA 54.598 54.598 54.860 -0.262 RESID 76 (A): CB 17.623 17.623 18.233 -0.610 RESID 76 (A): H 8.115 8.115 7.976 0.139 RESID 77 (A): N 120.410 120.410 121.563 -1.153 RESID 77 (A): C 178.988 178.988 179.788 -0.800 RESID 77 (A): CA 54.836 54.836 55.143 -0.307 RESID 77 (A): CB 17.510 17.510 18.016 -0.506 RESID 77 (A): H 8.632 8.632 8.092 0.539 RESID 78 (G): N 105.706 105.706 107.305 -1.599 RESID 78 (G): C 175.939 175.939 176.017 -0.078 RESID 78 (G): CA 46.118 46.118 47.038 -0.920 RESID 78 (G): H 8.196 8.196 8.135 0.061 RESID 79 (L): N 124.128 124.128 121.417 2.711 RESID 79 (L): CA 57.402 57.402 57.462 -0.060 RESID 79 (L): CB 40.387 40.387 41.968 -1.581 RESID 79 (L): H 8.449 8.449 7.889 0.560 RESID 80 (S): N 116.251 116.251 115.226 1.025 RESID 80 (S): C 179.153 179.153 176.663 2.490 RESID 80 (S): CA 61.023 61.023 61.742 -0.719 RESID 80 (S): CB 62.255 62.255 62.556 -0.301 RESID 80 (S): H 8.120 8.120 8.092 0.028 RESID 81 (V): N 119.310 119.310 121.807 -2.497 RESID 81 (V): C 177.652 177.652 177.896 -0.244 RESID 81 (V): CA 65.076 65.076 65.474 -0.398 RESID 81 (V): CB 31.330 31.330 31.809 -0.479 RESID 81 (V): H 7.955 7.955 8.355 -0.400 RESID 82 (T): N 115.535 115.535 116.357 -0.822 RESID 82 (T): C 176.571 176.571 176.691 -0.120 RESID 82 (T): CA 66.434 66.434 67.466 -1.032 RESID 82 (T): CB 67.742 67.742 68.313 -0.571 RESID 82 (T): H 7.888 7.888 8.391 -0.503 RESID 83 (S): N 116.537 116.537 118.465 -1.928 RESID 83 (S): HA 4.040 4.040 3.923 0.117 RESID 83 (S): C 176.761 176.761 176.578 0.183 RESID 83 (S): CA 61.564 61.564 62.447 -0.882 RESID 83 (S): CB 62.009 62.009 62.997 -0.988 RESID 83 (S): H 8.212 8.212 8.176 0.036 RESID 84 (K): N 122.353 122.353 120.850 1.503 RESID 84 (K): HA 4.119 4.119 4.012 0.107 RESID 84 (K): C 172.812 172.812 179.050 -6.238 RESID 84 (K): CA 58.435 58.435 59.471 -1.036 RESID 84 (K): CB 31.477 31.477 32.383 -0.906 RESID 84 (K): H 7.642 7.642 8.023 -0.381 RESID 85 (V): N 119.348 119.348 118.537 0.811 RESID 85 (V): C 177.948 177.948 177.102 0.846 RESID 85 (V): CA 65.389 65.389 65.520 -0.131 RESID 85 (V): CB 31.846 31.846 31.784 0.062 RESID 85 (V): H 8.414 8.414 7.924 0.490 RESID 86 (I): N 118.769 118.769 116.487 2.282 RESID 86 (I): C 177.972 177.972 175.655 2.317 RESID 86 (I): CA 63.837 63.837 63.482 0.355 RESID 86 (I): CB 36.632 36.632 39.153 -2.521 RESID 86 (I): H 8.169 8.169 7.714 0.455 RESID 87 (G): N 107.955 107.955 104.459 3.496 RESID 87 (G): C 176.571 176.571 172.942 3.629 RESID 87 (G): CA 46.511 46.511 44.177 2.334 RESID 87 (G): H 8.182 8.182 8.007 0.175 RESID 88 (G): N 109.117 109.117 109.813 -0.696 RESID 88 (G): C 175.524 175.524 174.788 0.736 RESID 88 (G): CA 45.832 45.832 45.762 0.070 RESID 88 (G): H 7.953 7.953 8.137 -0.184 RESID 89 (F): N 121.100 121.100 119.541 1.559 RESID 89 (F): C 176.367 176.367 174.404 1.963 RESID 89 (F): CA 56.900 56.900 59.085 -2.185 RESID 89 (F): CB 38.832 38.832 38.193 0.639 RESID 89 (F): H 8.000 8.000 8.170 -0.170 RESID 90 (A): N 122.834 122.834 126.843 -4.009 RESID 90 (A): C 178.348 178.348 176.261 2.087 RESID 90 (A): CA 55.277 55.277 51.348 3.929 RESID 90 (A): CB 17.414 17.414 20.419 -3.005 RESID 90 (A): H 8.322 8.322 8.191 0.131 RESID 91 (G): N 106.688 106.688 113.827 -7.139 RESID 91 (G): C 175.878 175.878 175.175 0.703 RESID 91 (G): CA 45.626 45.626 46.898 -1.272 RESID 91 (G): H 8.000 8.000 8.794 -0.794 RESID 92 (T): N 115.689 115.689 117.928 -2.239 RESID 92 (T): C 178.476 178.476 173.793 4.683 RESID 92 (T): CA 63.364 63.364 62.145 1.219 RESID 92 (T): CB 69.619 69.619 70.373 -0.754 RESID 92 (T): H 7.754 7.754 8.308 -0.554 RESID 93 (A): N 124.835 124.835 123.633 1.202 RESID 93 (A): CA 54.311 54.311 52.940 1.371 RESID 93 (A): CB 17.679 17.679 17.578 0.101 RESID 93 (A): H 7.919 7.919 8.237 -0.318 RESID 94 (L): N 117.445 117.445 119.008 -1.563 RESID 94 (L): CA 56.782 56.782 55.365 1.417 RESID 94 (L): CB 40.902 40.902 42.314 -1.412 RESID 94 (L): H 8.037 8.037 8.097 -0.060 RESID 95 (G): N 106.296 106.296 110.363 -4.067 RESID 95 (G): C 175.851 175.851 174.847 1.004 RESID 95 (G): CA 46.570 46.570 45.409 1.161 RESID 95 (G): H 7.900 7.900 8.072 -0.172 RESID 96 (A): N 123.872 123.872 122.786 1.086 RESID 96 (A): CA 54.126 54.126 51.213 2.913 RESID 96 (A): CB 17.587 17.587 19.459 -1.871 RESID 96 (A): H 7.804 7.804 8.197 -0.393 RESID 97 (W): N 120.348 120.348 121.335 -0.987 RESID 97 (W): C 176.857 176.857 173.961 2.896 RESID 97 (W): CA 56.900 56.900 57.237 -0.337 RESID 97 (W): H 8.385 8.385 7.908 0.477 RESID 98 (L): N 117.756 117.756 129.548 -11.792 RESID 98 (L): C 177.659 177.659 175.175 2.484 RESID 98 (L): CA 55.103 55.103 53.479 1.624 RESID 98 (L): CB 41.418 41.418 40.927 0.491 RESID 98 (L): H 7.880 7.880 8.171 -0.291 RESID 99 (G): N 107.285 107.285 106.569 0.716 RESID 99 (G): C 173.815 173.815 172.664 1.151 RESID 99 (G): CA 44.947 44.947 44.459 0.488 RESID 99 (G): H 7.694 7.694 6.454 1.240 RESID 100 (S): N 117.139 117.139 116.924 0.215 RESID 100 (S): C 172.179 172.179 173.666 -1.487 RESID 100 (S): CA 56.015 56.015 56.800 -0.785 RESID 100 (S): CB 62.771 62.771 63.556 -0.785 RESID 100 (S): H 8.030 8.030 8.166 -0.136 RESID 102 (P): C 177.073 177.073 176.331 0.742 RESID 102 (P): CA 62.199 62.199 62.712 -0.513 RESID 102 (P): CB 31.211 31.211 29.845 1.366 RESID 103 (S): N 117.115 117.115 116.222 0.893 RESID 103 (S): C 173.898 173.898 173.859 0.039 RESID 103 (S): CA 57.904 57.904 58.807 -0.903 RESID 103 (S): CB 63.360 63.360 62.751 0.609 RESID 103 (S): H 8.345 8.345 8.477 -0.132 N HA C CA CB H RESID 3 (K): 1.054 -0.134 -1.013 -1.940 -0.662 -0.394 RESID 4 (E): 2.774 0.043 1.213 -1.097 -1.417 -0.042 RESID 5 (S): 3.426 -0.425 1.049 -0.053 0.838 -0.237 RESID 6 (G): 0.178 ----- 1.525 0.610 ----- 0.096 RESID 7 (W): 0.493 -0.521 2.758 0.908 -2.252 -0.359 RESID 8 (D): -3.721 -0.439 1.958 1.849 -1.475 0.098 RESID 9 (S): -0.027 -0.693 ----- 2.085 -1.793 0.172 RESID 10 (G): 1.330 ----- -0.274 1.718 ----- 0.305 RESID 11 (R): 1.228 -0.081 0.331 0.432 -0.453 -0.539 RESID 12 (A): 0.369 0.122 0.711 0.013 -0.384 -0.301 RESID 13 (A): 0.579 0.175 -0.570 -0.227 -0.245 -0.112 RESID 14 (V): -1.645 -0.009 -0.356 0.209 -0.886 -0.147 RESID 15 (A): -0.289 0.021 1.047 -0.030 -0.625 0.264 RESID 16 (A): 2.205 0.069 1.203 -0.110 -1.115 -0.019 RESID 17 (V): 0.984 -0.023 0.700 0.428 -0.921 0.321 RESID 18 (V): -0.942 ----- 1.578 1.665 -1.827 0.767 RESID 19 (G): -0.266 ----- 2.501 1.588 ----- 1.015 RESID 20 (G): -2.349 ----- -1.286 0.957 ----- 0.020 RESID 21 (V): -1.399 ----- -0.014 -4.006 -1.106 0.014 RESID 23 (A): 2.867 0.168 -0.730 -1.394 -1.637 -0.190 RESID 24 (V): 1.392 0.011 -0.349 -0.984 0.331 -0.000 RESID 25 (G): -0.685 ----- -0.710 -0.216 ----- 0.218 RESID 26 (T): -3.007 ----- -0.046 -0.933 -0.329 -0.052 RESID 27 (V): 0.869 0.040 -0.269 -0.839 -0.545 -0.577 RESID 28 (L): -0.286 -0.007 0.292 -0.356 -0.767 0.244 RESID 29 (V): 0.897 0.129 1.001 -1.557 -0.725 -0.223 RESID 30 (A): 0.833 0.050 1.602 -0.036 -0.662 -0.037 RESID 31 (L): -0.130 0.031 -0.093 -0.286 -0.707 0.209 RESID 32 (S): -0.610 -0.236 1.382 -0.634 -0.920 -0.495 RESID 33 (A): 3.393 -0.297 2.150 2.255 0.378 -0.162 RESID 34 (M): -2.886 -0.238 0.793 1.303 -0.527 0.095 RESID 35 (G): 0.115 ----- 0.638 -0.040 ----- -0.447 RESID 36 (F): 2.489 -0.173 1.670 0.322 -2.137 0.159 RESID 37 (T): -1.712 0.104 1.703 1.054 -0.525 0.228 RESID 38 (S): -0.610 -0.538 2.608 0.168 -1.242 -0.280 RESID 39 (V): 2.445 0.117 -0.109 1.341 -1.628 -0.049 RESID 40 (G): -2.381 ----- -0.177 -0.839 ----- -0.407 RESID 41 (I): -0.474 0.239 0.285 -0.799 -0.403 -0.080 RESID 42 (A): 4.176 0.153 -0.043 -0.575 -0.410 0.025 RESID 43 (A): 0.414 -0.012 -0.328 0.420 -0.469 0.595 RESID 44 (S): -1.865 -0.250 0.164 -0.766 -0.826 -0.123 RESID 45 (S): 0.345 -0.148 0.506 -1.199 -0.709 -0.200 RESID 46 (I): 1.898 -0.046 0.421 1.449 -0.404 0.049 RESID 47 (A): 1.876 -0.009 0.368 -0.425 -0.948 0.639 RESID 48 (A): 1.472 0.100 ----- -0.007 -1.491 -0.335 RESID 49 (K): 5.392 -0.260 5.023 0.755 -3.116 0.048 RESID 50 (M): 1.479 -0.475 3.750 1.058 -0.738 -0.006 RESID 51 (M): -4.071 -0.587 3.490 2.253 -2.738 0.184 RESID 52 (S): -1.665 -0.680 1.434 2.066 -1.281 -0.642 RESID 53 (T): 1.192 0.036 0.974 0.642 -0.436 -0.634 RESID 54 (A): 3.094 -0.007 2.173 1.023 -1.069 0.511 RESID 55 (A): -1.089 0.122 2.377 1.262 -0.528 -0.515 RESID 56 (I): -3.031 -0.147 1.164 1.189 1.684 -0.538 RESID 57 (A): -3.950 0.270 1.207 -0.400 0.252 -0.032 RESID 58 (N): -4.694 -0.170 0.761 0.432 -1.638 -0.169 RESID 59 (G): -3.937 ----- 0.009 0.839 ----- -0.432 RESID 60 (G): -1.736 ----- -0.607 0.306 ----- 0.271 RESID 61 (G): 0.136 ----- 0.140 0.716 ----- 0.285 RESID 62 (V): 0.765 0.109 -1.325 -1.510 0.207 -0.391 RESID 63 (A): 5.306 -0.150 0.763 -1.146 -0.259 0.378 RESID 64 (A): 1.981 -0.110 1.419 0.814 -0.323 0.606 RESID 65 (G): -6.374 ----- 1.300 1.489 ----- 0.733 RESID 66 (S): 0.738 0.151 -0.562 -0.881 -0.479 -0.635 RESID 67 (L): -0.327 0.156 0.140 -0.564 -1.289 -0.356 RESID 68 (V): -0.396 0.019 -0.243 -0.269 -0.880 -0.279 RESID 69 (A): 0.373 -0.060 1.599 0.202 -0.791 -0.199 RESID 70 (I): 0.250 0.201 0.171 -1.139 -0.851 0.520 RESID 71 (L): 1.193 0.153 0.369 -0.727 -1.673 -0.113 RESID 72 (Q): -0.137 0.056 -0.361 -0.438 -1.349 0.421 RESID 73 (S): 1.052 0.023 0.342 -0.888 -0.786 -0.157 RESID 74 (V): -0.616 ----- -0.281 -0.782 -0.366 -0.273 RESID 75 (G): 2.193 ----- -0.611 -0.137 ----- 0.441 RESID 76 (A): -1.736 0.011 ----- -0.262 -0.610 0.139 RESID 77 (A): -1.153 ----- -0.800 -0.307 -0.506 0.539 RESID 78 (G): -1.599 ----- -0.078 -0.920 ----- 0.061 RESID 79 (L): 2.711 ----- ----- -0.060 -1.581 0.560 RESID 80 (S): 1.025 ----- 2.490 -0.719 -0.301 0.028 RESID 81 (V): -2.497 ----- -0.244 -0.398 -0.479 -0.400 RESID 82 (T): -0.822 ----- -0.120 -1.032 -0.571 -0.503 RESID 83 (S): -1.928 0.117 0.183 -0.882 -0.988 0.036 RESID 84 (K): 1.503 0.107 -6.238 -1.036 -0.906 -0.381 RESID 85 (V): 0.811 ----- 0.846 -0.131 0.062 0.490 RESID 86 (I): 2.282 ----- 2.317 0.355 -2.521 0.455 RESID 87 (G): 3.496 ----- 3.629 2.334 ----- 0.175 RESID 88 (G): -0.696 ----- 0.736 0.070 ----- -0.184 RESID 89 (F): 1.559 ----- 1.963 -2.185 0.639 -0.170 RESID 90 (A): -4.009 ----- 2.087 3.929 -3.005 0.131 RESID 91 (G): -7.139 ----- 0.703 -1.272 ----- -0.794 RESID 92 (T): -2.239 ----- 4.683 1.219 -0.754 -0.554 RESID 93 (A): 1.202 ----- ----- 1.371 0.101 -0.318 RESID 94 (L): -1.563 ----- ----- 1.417 -1.412 -0.060 RESID 95 (G): -4.067 ----- 1.004 1.161 ----- -0.172 RESID 96 (A): 1.086 ----- ----- 2.913 -1.871 -0.393 RESID 97 (W): -0.987 ----- 2.896 -0.337 ----- 0.477 RESID 98 (L): -11.792 ----- 2.484 1.624 0.491 -0.291 RESID 99 (G): 0.716 ----- 1.151 0.488 ----- 1.240 RESID 100 (S): 0.215 ----- -1.487 -0.785 -0.785 -0.136 RESID 102 (P): ----- ----- 0.742 -0.513 1.366 ----- RESID 103 (S): 0.893 ----- 0.039 -0.903 0.609 -0.132 DATA CS_STAT_INFO N RMS: 2.557 ppm Count: 99 Average Difference: 0.188 +/- 2.563 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 89 Average Difference: 0.019 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 1.650 ppm Count: 93 Average Difference: -0.757 +/- 1.474 ppm DATA CS_STAT_INFO CA RMS: 1.198 ppm Count: 100 Average Difference: -0.133 +/- 1.197 ppm DATA CS_STAT_INFO CB RMS: 1.168 ppm Count: 80 Average Difference: 0.789 +/- 0.867 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 99 Average Difference: 0.021 +/- 0.389 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.366 109.366 110.024 -0.658 RESID 2 (G): C 174.543 174.543 173.083 1.460 RESID 2 (G): CA 45.695 45.695 44.388 1.307 RESID 2 (G): H 8.271 8.271 8.030 0.241 RESID 3 (K): N 121.129 121.129 120.970 0.159 RESID 3 (K): HA 4.132 4.132 4.493 -0.361 RESID 3 (K): C 177.234 177.234 175.059 2.175 RESID 3 (K): CA 56.812 56.812 56.473 0.339 RESID 3 (K): CB 31.846 31.846 32.884 -1.038 RESID 3 (K): H 8.057 8.057 8.294 -0.237 RESID 4 (E): N 120.318 120.318 121.511 -1.193 RESID 4 (E): HA 4.155 4.155 4.476 -0.321 RESID 4 (E): C 176.857 176.857 175.591 1.266 RESID 4 (E): CA 56.871 56.871 55.904 0.967 RESID 4 (E): CB 28.388 28.388 30.870 -2.482 RESID 4 (E): H 8.398 8.398 8.247 0.151 RESID 5 (S): N 115.504 115.504 116.743 -1.239 RESID 5 (S): HA 3.843 3.843 4.270 -0.427 RESID 5 (S): C 175.337 175.337 174.501 0.836 RESID 5 (S): CA 58.524 58.524 58.080 0.444 RESID 5 (S): CB 63.360 63.360 63.730 -0.370 RESID 5 (S): H 8.089 8.089 8.585 -0.496 RESID 6 (G): N 110.761 110.761 108.714 2.047 RESID 6 (G): C 174.581 174.581 173.455 1.126 RESID 6 (G): CA 45.566 45.566 44.986 0.580 RESID 6 (G): H 8.197 8.197 8.225 -0.028 RESID 7 (W): N 121.800 121.800 124.731 -2.931 RESID 7 (W): HA 4.560 4.560 4.517 0.043 RESID 7 (W): C 176.920 176.920 175.331 1.589 RESID 7 (W): CA 58.081 58.081 58.056 0.025 RESID 7 (W): CB 28.679 28.679 29.974 -1.295 RESID 7 (W): H 8.184 8.184 8.211 -0.027 RESID 8 (D): N 121.132 121.132 126.193 -5.061 RESID 8 (D): HA 4.395 4.395 4.483 -0.088 RESID 8 (D): C 176.941 176.941 173.989 2.952 RESID 8 (D): CA 56.244 56.244 53.413 2.831 RESID 8 (D): CB 39.945 39.945 42.655 -2.710 RESID 8 (D): H 8.332 8.332 7.524 0.808 RESID 9 (S): N 116.148 116.148 116.301 -0.153 RESID 9 (S): HA 3.861 3.861 4.689 -0.828 RESID 9 (S): CA 60.081 60.081 57.450 2.631 RESID 9 (S): CB 62.255 62.255 66.006 -3.751 RESID 9 (S): H 8.129 8.129 8.161 -0.032 RESID 10 (G): N 110.747 110.747 111.509 -0.762 RESID 10 (G): C 174.682 174.682 175.480 -0.798 RESID 10 (G): CA 46.600 46.600 45.033 1.567 RESID 10 (G): H 8.216 8.216 8.169 0.047 RESID 11 (R): N 121.405 121.405 120.623 0.782 RESID 11 (R): HA 3.857 3.857 4.048 -0.191 RESID 11 (R): C 178.328 178.328 179.055 -0.727 RESID 11 (R): CA 59.085 59.085 58.882 0.203 RESID 11 (R): CB 29.047 29.047 29.949 -0.902 RESID 11 (R): H 8.158 8.158 8.488 -0.330 RESID 12 (A): N 122.167 122.167 119.897 2.270 RESID 12 (A): HA 4.100 4.100 4.045 0.055 RESID 12 (A): C 180.129 180.129 179.348 0.781 RESID 12 (A): CA 54.392 54.392 54.787 -0.395 RESID 12 (A): CB 17.414 17.414 17.908 -0.494 RESID 12 (A): H 7.963 7.963 8.475 -0.512 RESID 13 (A): N 122.150 122.150 121.740 0.410 RESID 13 (A): HA 4.037 4.037 3.999 0.038 RESID 13 (A): C 179.095 179.095 179.821 -0.726 RESID 13 (A): CA 54.716 54.716 55.100 -0.384 RESID 13 (A): CB 17.561 17.561 17.921 -0.360 RESID 13 (A): H 7.881 7.881 7.572 0.309 RESID 14 (V): N 117.107 117.107 118.827 -1.720 RESID 14 (V): HA 3.480 3.480 3.624 -0.144 RESID 14 (V): C 177.586 177.586 178.295 -0.709 RESID 14 (V): CA 66.198 66.198 65.204 0.994 RESID 14 (V): CB 30.520 30.520 30.577 -0.057 RESID 14 (V): H 7.888 7.888 8.068 -0.180 RESID 15 (A): N 121.333 121.333 121.872 -0.539 RESID 15 (A): HA 3.981 3.981 3.990 -0.009 RESID 15 (A): C 180.373 180.373 179.499 0.874 RESID 15 (A): CA 55.011 55.011 55.206 -0.195 RESID 15 (A): CB 17.252 17.252 17.862 -0.610 RESID 15 (A): H 8.037 8.037 7.662 0.375 RESID 16 (A): N 121.158 121.158 119.587 1.571 RESID 16 (A): HA 4.146 4.146 4.204 -0.058 RESID 16 (A): C 179.828 179.828 178.705 1.123 RESID 16 (A): CA 54.451 54.451 54.811 -0.360 RESID 16 (A): CB 17.487 17.487 18.478 -0.991 RESID 16 (A): H 7.819 7.819 7.864 -0.045 RESID 17 (V): N 118.417 118.417 115.938 2.479 RESID 17 (V): HA 3.778 3.778 3.935 -0.157 RESID 17 (V): C 178.020 178.020 177.142 0.878 RESID 17 (V): CA 65.578 65.578 63.945 1.633 RESID 17 (V): CB 31.085 31.085 31.778 -0.693 RESID 17 (V): H 7.848 7.848 7.375 0.473 RESID 18 (V): N 119.240 119.240 118.592 0.648 RESID 18 (V): C 177.719 177.719 176.973 0.746 RESID 18 (V): CA 65.991 65.991 64.219 1.772 RESID 18 (V): CB 30.187 30.187 32.063 -1.876 RESID 18 (V): H 8.377 8.377 7.569 0.808 RESID 19 (G): N 106.009 106.009 107.018 -1.009 RESID 19 (G): C 176.212 176.212 174.049 2.163 RESID 19 (G): CA 46.244 46.244 45.209 1.035 RESID 19 (G): H 8.122 8.122 7.670 0.452 RESID 20 (G): N 110.216 110.216 112.795 -2.579 RESID 20 (G): C 174.097 174.097 175.084 -0.987 RESID 20 (G): CA 46.334 46.334 44.626 1.708 RESID 20 (G): H 8.039 8.039 8.253 -0.214 RESID 21 (V): N 121.188 121.188 120.944 0.244 RESID 21 (V): C 177.073 177.073 177.413 -0.340 RESID 21 (V): CA 62.574 62.574 65.928 -3.354 RESID 21 (V): CB 30.790 30.790 31.845 -1.055 RESID 21 (V): H 7.983 7.983 8.109 -0.126 RESID 23 (A): N 125.091 125.091 121.154 3.937 RESID 23 (A): HA 4.260 4.260 4.101 0.159 RESID 23 (A): C 179.523 179.523 180.333 -0.810 RESID 23 (A): CA 53.683 53.683 55.101 -1.418 RESID 23 (A): CB 16.383 16.383 18.110 -1.727 RESID 23 (A): H 8.036 8.036 8.374 -0.339 RESID 24 (V): N 118.793 118.793 117.582 1.211 RESID 24 (V): HA 3.708 3.708 3.638 0.070 RESID 24 (V): C 177.901 177.901 178.048 -0.147 RESID 24 (V): CA 65.430 65.430 65.838 -0.408 RESID 24 (V): CB 31.318 31.318 31.394 -0.076 RESID 24 (V): H 8.195 8.195 8.076 0.119 RESID 25 (G): N 108.367 108.367 108.760 -0.393 RESID 25 (G): C 175.424 175.424 175.954 -0.530 RESID 25 (G): CA 47.334 47.334 47.528 -0.194 RESID 25 (G): H 8.651 8.651 8.358 0.293 RESID 26 (T): N 116.448 116.448 119.557 -3.109 RESID 26 (T): C 176.843 176.843 176.922 -0.079 RESID 26 (T): CA 65.962 65.962 67.013 -1.051 RESID 26 (T): CB 68.414 68.414 68.570 -0.156 RESID 26 (T): H 7.975 7.975 8.352 -0.377 RESID 27 (V): N 122.810 122.810 121.853 0.957 RESID 27 (V): HA 3.719 3.719 3.577 0.142 RESID 27 (V): C 177.618 177.618 177.646 -0.028 RESID 27 (V): CA 65.726 65.726 66.615 -0.889 RESID 27 (V): CB 30.667 30.667 31.706 -1.038 RESID 27 (V): H 7.559 7.559 8.049 -0.490 RESID 28 (L): N 119.566 119.566 120.148 -0.582 RESID 28 (L): HA 3.953 3.953 3.872 0.081 RESID 28 (L): C 179.666 179.666 179.018 0.648 RESID 28 (L): CA 57.845 57.845 58.350 -0.505 RESID 28 (L): CB 40.166 40.166 41.873 -1.707 RESID 28 (L): H 8.086 8.086 7.754 0.332 RESID 29 (V): N 119.468 119.468 118.881 0.587 RESID 29 (V): HA 3.653 3.653 3.526 0.127 RESID 29 (V): C 178.639 178.639 177.619 1.020 RESID 29 (V): CA 65.473 65.473 66.339 -0.866 RESID 29 (V): CB 30.609 30.609 30.837 -0.228 RESID 29 (V): H 8.066 8.066 8.174 -0.108 RESID 30 (A): N 124.255 124.255 122.440 1.815 RESID 30 (A): HA 4.165 4.165 4.148 0.017 RESID 30 (A): C 180.303 180.303 180.054 0.249 RESID 30 (A): CA 54.834 54.834 55.182 -0.348 RESID 30 (A): CB 17.708 17.708 18.276 -0.568 RESID 30 (A): H 7.688 7.688 7.929 -0.241 RESID 31 (L): N 118.268 118.268 118.427 -0.159 RESID 31 (L): HA 4.141 4.141 4.105 0.036 RESID 31 (L): C 179.271 179.271 178.750 0.521 RESID 31 (L): CA 57.078 57.078 57.694 -0.617 RESID 31 (L): CB 40.902 40.902 42.004 -1.102 RESID 31 (L): H 8.326 8.326 8.210 0.116 RESID 32 (S): N 114.984 114.984 114.921 0.063 RESID 32 (S): HA 3.952 3.952 4.158 -0.206 RESID 32 (S): C 176.284 176.284 176.304 -0.020 RESID 32 (S): CA 60.885 60.885 61.763 -0.878 RESID 32 (S): CB 62.410 62.410 63.312 -0.902 RESID 32 (S): H 8.062 8.062 8.007 0.055 RESID 33 (A): N 124.588 124.588 124.255 0.333 RESID 33 (A): HA 4.225 4.225 4.065 0.160 RESID 33 (A): C 179.033 179.033 179.124 -0.091 RESID 33 (A): CA 53.713 53.713 54.772 -1.059 RESID 33 (A): CB 17.929 17.929 18.351 -0.422 RESID 33 (A): H 7.813 7.813 8.210 -0.397 RESID 34 (M): N 116.808 116.808 116.998 -0.190 RESID 34 (M): HA 4.285 4.285 4.169 0.116 RESID 34 (M): C 176.807 176.807 177.895 -1.088 RESID 34 (M): CA 56.576 56.576 57.629 -1.053 RESID 34 (M): CB 32.435 32.435 33.035 -0.600 RESID 34 (M): H 7.691 7.691 7.547 0.144 RESID 35 (G): N 107.020 107.020 101.985 5.035 RESID 35 (G): C 174.493 174.493 174.364 0.129 RESID 35 (G): CA 45.065 45.065 44.599 0.466 RESID 35 (G): H 7.793 7.793 8.244 -0.451 RESID 36 (F): N 120.285 120.285 121.245 -0.960 RESID 36 (F): HA 4.507 4.507 3.999 0.508 RESID 36 (F): C 176.876 176.876 175.035 1.841 RESID 36 (F): CA 58.937 58.937 60.316 -1.379 RESID 36 (F): CB 38.178 38.178 39.205 -1.027 RESID 36 (F): H 8.215 8.215 8.057 0.158 RESID 37 (T): N 114.008 114.008 111.511 2.497 RESID 37 (T): HA 4.080 4.080 3.995 0.085 RESID 37 (T): C 175.751 175.751 173.052 2.699 RESID 37 (T): CA 64.220 64.220 63.404 0.816 RESID 37 (T): CB 68.514 68.514 68.641 -0.127 RESID 37 (T): H 8.111 8.111 8.159 -0.048 RESID 38 (S): N 116.646 116.646 117.227 -0.581 RESID 38 (S): HA 3.918 3.918 4.583 -0.665 RESID 38 (S): C 176.744 176.744 175.674 1.070 RESID 38 (S): CA 59.911 59.911 59.629 0.282 RESID 38 (S): CB 62.624 62.624 63.753 -1.129 RESID 38 (S): H 8.079 8.079 8.234 -0.155 RESID 39 (V): N 121.929 121.929 121.459 0.470 RESID 39 (V): HA 3.909 3.909 3.770 0.139 RESID 39 (V): C 177.033 177.033 177.541 -0.508 RESID 39 (V): CA 64.988 64.988 65.507 -0.519 RESID 39 (V): CB 30.667 30.667 30.383 0.284 RESID 39 (V): H 7.985 7.985 8.016 -0.031 RESID 40 (G): N 108.633 108.633 107.974 0.659 RESID 40 (G): C 176.038 176.038 176.500 -0.462 RESID 40 (G): CA 46.865 46.865 47.635 -0.770 RESID 40 (G): H 8.267 8.267 8.313 -0.046 RESID 41 (I): N 122.466 122.466 123.650 -1.184 RESID 41 (I): HA 3.871 3.871 3.616 0.255 RESID 41 (I): C 178.363 178.363 178.098 0.265 RESID 41 (I): CA 63.515 63.515 64.308 -0.793 RESID 41 (I): CB 37.238 37.238 37.715 -0.477 RESID 41 (I): H 7.865 7.865 7.971 -0.106 RESID 42 (A): N 125.064 125.064 121.909 3.155 RESID 42 (A): HA 4.099 4.099 3.805 0.294 RESID 42 (A): C 179.385 179.385 179.009 0.376 RESID 42 (A): CA 54.480 54.480 55.438 -0.958 RESID 42 (A): CB 17.487 17.487 18.028 -0.541 RESID 42 (A): H 7.930 7.930 8.467 -0.537 RESID 43 (A): N 120.594 120.594 119.916 0.678 RESID 43 (A): HA 3.937 3.937 3.970 -0.033 RESID 43 (A): C 179.088 179.088 180.056 -0.968 RESID 43 (A): CA 55.100 55.100 54.855 0.245 RESID 43 (A): CB 17.635 17.635 18.042 -0.407 RESID 43 (A): H 8.639 8.639 8.133 0.506 RESID 44 (S): N 113.012 113.012 114.696 -1.684 RESID 44 (S): HA 3.966 3.966 4.179 -0.213 RESID 44 (S): C 176.898 176.898 176.725 0.173 RESID 44 (S): CA 61.139 61.139 61.502 -0.363 RESID 44 (S): CB 62.347 62.347 63.100 -0.753 RESID 44 (S): H 8.193 8.193 8.097 0.096 RESID 45 (S): N 118.714 118.714 118.351 0.363 RESID 45 (S): HA 3.975 3.975 4.063 -0.088 RESID 45 (S): C 177.131 177.131 176.811 0.320 RESID 45 (S): CA 61.210 61.210 62.224 -1.014 RESID 45 (S): CB 62.255 62.255 63.062 -0.806 RESID 45 (S): H 7.944 7.944 8.116 -0.172 RESID 46 (I): N 122.912 122.912 120.689 2.223 RESID 46 (I): HA 3.757 3.757 3.811 -0.054 RESID 46 (I): C 177.813 177.813 177.025 0.788 RESID 46 (I): CA 64.191 64.191 64.824 -0.633 RESID 46 (I): CB 36.926 36.926 38.040 -1.114 RESID 46 (I): H 8.028 8.028 8.376 -0.348 RESID 47 (A): N 122.990 122.990 120.699 2.291 RESID 47 (A): HA 3.956 3.956 3.898 0.058 RESID 47 (A): C 180.294 180.294 179.345 0.949 RESID 47 (A): CA 54.338 54.338 54.602 -0.264 RESID 47 (A): CB 17.702 17.702 18.744 -1.042 RESID 47 (A): H 8.333 8.333 7.581 0.752 RESID 48 (A): N 121.988 121.988 121.560 0.428 RESID 48 (A): HA 4.068 4.068 4.159 -0.091 RESID 48 (A): CA 54.421 54.421 54.096 0.326 RESID 48 (A): CB 17.702 17.702 19.470 -1.768 RESID 48 (A): H 7.879 7.879 7.977 -0.098 RESID 49 (K): N 119.094 119.094 115.673 3.421 RESID 49 (K): HA 4.146 4.146 4.592 -0.446 RESID 49 (K): C 179.649 179.649 176.640 3.009 RESID 49 (K): CA 57.157 57.157 56.026 1.131 RESID 49 (K): CB 31.330 31.330 34.294 -2.964 RESID 49 (K): H 7.727 7.727 8.193 -0.466 RESID 50 (M): N 120.498 120.498 122.872 -2.374 RESID 50 (M): HA 4.156 4.156 4.399 -0.243 RESID 50 (M): C 177.949 177.949 177.125 0.824 RESID 50 (M): CA 57.136 57.136 58.205 -1.069 RESID 50 (M): CB 31.922 31.922 33.272 -1.349 RESID 50 (M): H 8.395 8.395 8.706 -0.311 RESID 51 (M): N 117.689 117.689 117.453 0.236 RESID 51 (M): HA 4.222 4.222 4.791 -0.569 RESID 51 (M): C 177.674 177.674 174.969 2.705 RESID 51 (M): CA 57.638 57.638 54.652 2.986 RESID 51 (M): CB 31.785 31.785 35.242 -3.457 RESID 51 (M): H 8.234 8.234 7.974 0.260 RESID 52 (S): N 114.385 114.385 117.191 -2.806 RESID 52 (S): HA 4.001 4.001 4.301 -0.300 RESID 52 (S): C 176.079 176.079 172.473 3.606 RESID 52 (S): CA 59.911 59.911 59.356 0.555 RESID 52 (S): CB 62.624 62.624 63.124 -0.500 RESID 52 (S): H 7.893 7.893 8.802 -0.909 RESID 53 (T): N 117.304 117.304 117.682 -0.378 RESID 53 (T): HA 4.104 4.104 4.890 -0.786 RESID 53 (T): C 175.436 175.436 172.258 3.178 RESID 53 (T): CA 64.220 64.220 62.105 2.115 RESID 53 (T): CB 68.514 68.514 69.677 -1.163 RESID 53 (T): H 7.794 7.794 8.213 -0.419 RESID 54 (A): N 125.382 125.382 129.036 -3.654 RESID 54 (A): HA 4.094 4.094 4.555 -0.461 RESID 54 (A): C 178.328 178.328 175.399 2.929 RESID 54 (A): CA 54.096 54.096 53.221 0.875 RESID 54 (A): CB 17.708 17.708 19.806 -2.098 RESID 54 (A): H 8.204 8.204 8.704 -0.500 RESID 55 (A): N 119.929 119.929 125.251 -5.322 RESID 55 (A): HA 4.125 4.125 4.394 -0.269 RESID 55 (A): C 179.183 179.183 176.953 2.230 RESID 55 (A): CA 54.037 54.037 52.384 1.653 RESID 55 (A): CB 17.708 17.708 19.134 -1.426 RESID 55 (A): H 7.951 7.951 8.576 -0.625 RESID 56 (I): N 117.016 117.016 118.992 -1.976 RESID 56 (I): HA 3.950 3.950 4.309 -0.359 RESID 56 (I): C 177.222 177.222 175.269 1.953 RESID 56 (I): CA 62.184 62.184 60.345 1.839 RESID 56 (I): CB 37.073 37.073 36.380 0.693 RESID 56 (I): H 7.561 7.561 8.068 -0.507 RESID 57 (A): N 124.191 124.191 125.115 -0.924 RESID 57 (A): HA 4.177 4.177 4.069 0.108 RESID 57 (A): C 178.190 178.190 175.887 2.303 RESID 57 (A): CA 53.536 53.536 52.167 1.369 RESID 57 (A): CB 17.929 17.929 18.988 -1.059 RESID 57 (A): H 7.982 7.982 7.946 0.036 RESID 58 (N): N 116.132 116.132 119.826 -3.694 RESID 58 (N): HA 4.673 4.673 4.906 -0.233 RESID 58 (N): C 176.344 176.344 175.041 1.303 RESID 58 (N): CA 53.477 53.477 53.251 0.226 RESID 58 (N): CB 38.472 38.472 39.064 -0.592 RESID 58 (N): H 8.113 8.113 8.486 -0.373 RESID 59 (G): N 108.808 108.808 111.740 -2.932 RESID 59 (G): C 174.958 174.958 173.524 1.434 RESID 59 (G): CA 45.655 45.655 44.727 0.928 RESID 59 (G): H 8.152 8.152 8.408 -0.256 RESID 60 (G): N 108.832 108.832 107.044 1.788 RESID 60 (G): C 174.631 174.631 174.161 0.470 RESID 60 (G): CA 45.419 45.419 44.707 0.712 RESID 60 (G): H 8.218 8.218 8.300 -0.082 RESID 61 (G): N 108.966 108.966 110.597 -1.631 RESID 61 (G): C 174.594 174.594 173.426 1.168 RESID 61 (G): CA 45.360 45.360 45.320 0.040 RESID 61 (G): H 8.175 8.175 8.118 0.057 RESID 62 (V): N 120.209 120.209 121.692 -1.483 RESID 62 (V): HA 4.006 4.006 4.205 -0.199 RESID 62 (V): C 176.077 176.077 176.110 -0.033 RESID 62 (V): CA 62.390 62.390 62.920 -0.530 RESID 62 (V): CB 31.698 31.698 32.666 -0.968 RESID 62 (V): H 7.882 7.882 8.520 -0.638 RESID 63 (A): N 126.966 126.966 122.099 4.867 RESID 63 (A): HA 4.026 4.026 4.598 -0.572 RESID 63 (A): C 178.064 178.064 175.936 2.128 RESID 63 (A): CA 52.503 52.503 51.906 0.597 RESID 63 (A): CB 18.225 18.225 19.445 -1.220 RESID 63 (A): H 8.237 8.237 7.916 0.321 RESID 64 (A): N 123.432 123.432 122.637 0.795 RESID 64 (A): HA 4.015 4.015 4.558 -0.543 RESID 64 (A): C 178.995 178.995 177.790 1.205 RESID 64 (A): CA 54.421 54.421 52.347 2.074 RESID 64 (A): CB 18.003 18.003 19.555 -1.552 RESID 64 (A): H 8.421 8.421 8.312 0.109 RESID 65 (G): N 105.577 105.577 107.447 -1.870 RESID 65 (G): C 176.367 176.367 175.671 0.696 RESID 65 (G): CA 46.244 46.244 45.133 1.111 RESID 65 (G): H 8.448 8.448 7.963 0.485 RESID 66 (S): N 117.656 117.656 118.256 -0.600 RESID 66 (S): HA 4.394 4.394 4.082 0.312 RESID 66 (S): C 176.329 176.329 176.807 -0.478 RESID 66 (S): CA 60.236 60.236 60.925 -0.689 RESID 66 (S): CB 62.476 62.476 63.143 -0.667 RESID 66 (S): H 7.899 7.899 8.513 -0.614 RESID 67 (L): N 122.743 122.743 122.738 0.005 RESID 67 (L): HA 4.050 4.050 3.965 0.085 RESID 67 (L): C 178.442 178.442 178.204 0.238 RESID 67 (L): CA 57.520 57.520 58.162 -0.642 RESID 67 (L): CB 40.681 40.681 41.894 -1.212 RESID 67 (L): H 7.955 7.955 8.279 -0.324 RESID 68 (V): N 118.400 118.400 118.640 -0.240 RESID 68 (V): HA 3.471 3.471 3.454 0.017 RESID 68 (V): C 177.297 177.297 177.470 -0.173 RESID 68 (V): CA 66.670 66.670 66.607 0.063 RESID 68 (V): CB 30.520 30.520 31.222 -0.702 RESID 68 (V): H 8.039 8.039 8.275 -0.236 RESID 69 (A): N 121.927 121.927 122.004 -0.077 RESID 69 (A): HA 4.205 4.205 4.031 0.174 RESID 69 (A): C 181.258 181.258 179.521 1.737 RESID 69 (A): CA 54.982 54.982 55.534 -0.552 RESID 69 (A): CB 17.414 17.414 17.906 -0.492 RESID 69 (A): H 7.631 7.631 8.007 -0.376 RESID 70 (I): N 119.782 119.782 119.184 0.598 RESID 70 (I): HA 3.796 3.796 3.745 0.051 RESID 70 (I): C 178.253 178.253 178.257 -0.004 RESID 70 (I): CA 64.352 64.352 63.393 0.959 RESID 70 (I): CB 37.073 37.073 36.931 0.142 RESID 70 (I): H 7.841 7.841 7.326 0.515 RESID 71 (L): N 120.841 120.841 119.961 0.880 RESID 71 (L): HA 3.937 3.937 3.761 0.176 RESID 71 (L): C 179.234 179.234 179.045 0.189 RESID 71 (L): CA 57.845 57.845 58.463 -0.618 RESID 71 (L): CB 40.019 40.019 41.568 -1.549 RESID 71 (L): H 8.190 8.190 8.451 -0.261 RESID 72 (Q): N 117.558 117.558 117.559 -0.001 RESID 72 (Q): HA 3.969 3.969 3.868 0.101 RESID 72 (Q): C 178.530 178.530 178.483 0.047 RESID 72 (Q): CA 58.819 58.819 59.247 -0.428 RESID 72 (Q): CB 27.280 27.280 28.352 -1.071 RESID 72 (Q): H 8.489 8.489 8.259 0.230 RESID 73 (S): N 116.103 116.103 114.842 1.261 RESID 73 (S): HA 4.233 4.233 4.130 0.103 RESID 73 (S): C 177.243 177.243 176.996 0.247 RESID 73 (S): CA 61.044 61.044 61.427 -0.383 RESID 73 (S): CB 62.257 62.257 63.114 -0.857 RESID 73 (S): H 7.855 7.855 8.051 -0.196 RESID 74 (V): N 120.362 120.362 121.544 -1.182 RESID 74 (V): C 177.979 177.979 178.239 -0.260 RESID 74 (V): CA 65.106 65.106 65.191 -0.085 RESID 74 (V): CB 30.741 30.741 31.189 -0.448 RESID 74 (V): H 8.030 8.030 8.086 -0.056 RESID 75 (G): N 108.223 108.223 107.606 0.617 RESID 75 (G): C 174.913 174.913 175.292 -0.379 RESID 75 (G): CA 46.777 46.777 47.019 -0.242 RESID 75 (G): H 8.369 8.369 7.896 0.473 RESID 76 (A): N 123.550 123.550 124.404 -0.854 RESID 76 (A): HA 4.094 4.094 4.038 0.056 RESID 76 (A): CA 54.598 54.598 54.908 -0.310 RESID 76 (A): CB 17.623 17.623 18.238 -0.615 RESID 76 (A): H 8.115 8.115 8.077 0.038 RESID 77 (A): N 120.410 120.410 121.139 -0.729 RESID 77 (A): C 178.988 178.988 179.639 -0.651 RESID 77 (A): CA 54.836 54.836 55.262 -0.426 RESID 77 (A): CB 17.510 17.510 17.913 -0.403 RESID 77 (A): H 8.632 8.632 8.194 0.438 RESID 78 (G): N 105.706 105.706 107.289 -1.583 RESID 78 (G): C 175.939 175.939 176.182 -0.243 RESID 78 (G): CA 46.118 46.118 47.019 -0.901 RESID 78 (G): H 8.196 8.196 7.919 0.277 RESID 79 (L): N 124.128 124.128 121.683 2.445 RESID 79 (L): CA 57.402 57.402 57.898 -0.496 RESID 79 (L): CB 40.387 40.387 41.787 -1.400 RESID 79 (L): H 8.449 8.449 8.029 0.420 RESID 80 (S): N 116.251 116.251 115.167 1.084 RESID 80 (S): C 179.153 179.153 176.647 2.506 RESID 80 (S): CA 61.023 61.023 62.492 -1.468 RESID 80 (S): CB 62.255 62.255 63.080 -0.825 RESID 80 (S): H 8.120 8.120 8.162 -0.042 RESID 81 (V): N 119.310 119.310 118.600 0.710 RESID 81 (V): C 177.652 177.652 177.870 -0.218 RESID 81 (V): CA 65.076 65.076 65.760 -0.684 RESID 81 (V): CB 31.330 31.330 31.361 -0.031 RESID 81 (V): H 7.955 7.955 8.117 -0.162 RESID 82 (T): N 115.535 115.535 117.811 -2.276 RESID 82 (T): C 176.571 176.571 176.680 -0.109 RESID 82 (T): CA 66.434 66.434 67.158 -0.724 RESID 82 (T): CB 67.742 67.742 68.668 -0.926 RESID 82 (T): H 7.888 7.888 8.441 -0.553 RESID 83 (S): N 116.537 116.537 117.332 -0.795 RESID 83 (S): HA 4.040 4.040 3.985 0.055 RESID 83 (S): C 176.761 176.761 176.155 0.606 RESID 83 (S): CA 61.564 61.564 62.273 -0.709 RESID 83 (S): CB 62.009 62.009 63.010 -1.000 RESID 83 (S): H 8.212 8.212 8.088 0.124 RESID 84 (K): N 122.353 122.353 120.998 1.355 RESID 84 (K): HA 4.119 4.119 3.988 0.131 RESID 84 (K): C 172.812 172.812 178.130 -5.318 RESID 84 (K): CA 58.435 58.435 59.659 -1.224 RESID 84 (K): CB 31.477 31.477 32.570 -1.093 RESID 84 (K): H 7.642 7.642 8.152 -0.510 RESID 85 (V): N 119.348 119.348 117.798 1.550 RESID 85 (V): C 177.948 177.948 176.927 1.021 RESID 85 (V): CA 65.389 65.389 64.911 0.478 RESID 85 (V): CB 31.846 31.846 32.173 -0.327 RESID 85 (V): H 8.414 8.414 7.657 0.757 RESID 86 (I): N 118.769 118.769 117.701 1.068 RESID 86 (I): C 177.972 177.972 176.549 1.423 RESID 86 (I): CA 63.837 63.837 63.436 0.401 RESID 86 (I): CB 36.632 36.632 38.829 -2.197 RESID 86 (I): H 8.169 8.169 7.628 0.541 RESID 87 (G): N 107.955 107.955 106.780 1.175 RESID 87 (G): C 176.571 176.571 174.769 1.802 RESID 87 (G): CA 46.511 46.511 44.753 1.758 RESID 87 (G): H 8.182 8.182 8.351 -0.169 RESID 88 (G): N 109.117 109.117 107.863 1.254 RESID 88 (G): C 175.524 175.524 174.030 1.494 RESID 88 (G): CA 45.832 45.832 46.264 -0.432 RESID 88 (G): H 7.953 7.953 8.444 -0.491 RESID 89 (F): N 121.100 121.100 121.302 -0.202 RESID 89 (F): C 176.367 176.367 173.724 2.643 RESID 89 (F): CA 56.900 56.900 56.721 0.179 RESID 89 (F): CB 38.832 38.832 42.050 -3.218 RESID 89 (F): H 8.000 8.000 8.060 -0.060 RESID 90 (A): N 122.834 122.834 125.821 -2.987 RESID 90 (A): C 178.348 178.348 175.787 2.561 RESID 90 (A): CA 55.277 55.277 52.407 2.870 RESID 90 (A): CB 17.414 17.414 20.179 -2.765 RESID 90 (A): H 8.322 8.322 8.552 -0.230 RESID 91 (G): N 106.688 106.688 111.068 -4.380 RESID 91 (G): C 175.878 175.878 173.695 2.183 RESID 91 (G): CA 45.626 45.626 46.039 -0.413 RESID 91 (G): H 8.000 8.000 8.582 -0.582 RESID 92 (T): N 115.689 115.689 119.756 -4.067 RESID 92 (T): C 178.476 178.476 172.911 5.565 RESID 92 (T): CA 63.364 63.364 62.624 0.739 RESID 92 (T): CB 69.619 69.619 67.830 1.789 RESID 92 (T): H 7.754 7.754 8.242 -0.488 RESID 93 (A): N 124.835 124.835 128.349 -3.514 RESID 93 (A): CA 54.311 54.311 52.547 1.764 RESID 93 (A): CB 17.679 17.679 20.443 -2.764 RESID 93 (A): H 7.919 7.919 8.051 -0.132 RESID 94 (L): N 117.445 117.445 124.048 -6.603 RESID 94 (L): CA 56.782 56.782 55.875 0.907 RESID 94 (L): CB 40.902 40.902 43.068 -2.166 RESID 94 (L): H 8.037 8.037 8.865 -0.828 RESID 95 (G): N 106.296 106.296 115.507 -9.211 RESID 95 (G): C 175.851 175.851 172.884 2.967 RESID 95 (G): CA 46.570 46.570 46.068 0.502 RESID 95 (G): H 7.900 7.900 8.630 -0.730 RESID 96 (A): N 123.872 123.872 121.665 2.207 RESID 96 (A): CA 54.126 54.126 51.889 2.236 RESID 96 (A): CB 17.587 17.587 18.697 -1.110 RESID 96 (A): H 7.804 7.804 7.661 0.143 RESID 97 (W): N 120.348 120.348 121.842 -1.494 RESID 97 (W): C 176.857 176.857 176.395 0.462 RESID 97 (W): CA 56.900 56.900 57.775 -0.875 RESID 97 (W): H 8.385 8.385 8.526 -0.141 RESID 98 (L): N 117.756 117.756 117.184 0.572 RESID 98 (L): C 177.659 177.659 174.964 2.695 RESID 98 (L): CA 55.103 55.103 54.210 0.893 RESID 98 (L): CB 41.418 41.418 43.849 -2.431 RESID 98 (L): H 7.880 7.880 7.534 0.346 RESID 99 (G): N 107.285 107.285 110.258 -2.973 RESID 99 (G): C 173.815 173.815 174.067 -0.252 RESID 99 (G): CA 44.947 44.947 45.716 -0.769 RESID 99 (G): H 7.694 7.694 8.377 -0.683 RESID 100 (S): N 117.139 117.139 119.403 -2.264 RESID 100 (S): C 172.179 172.179 172.989 -0.810 RESID 100 (S): CA 56.015 56.015 56.673 -0.658 RESID 100 (S): CB 62.771 62.771 64.552 -1.780 RESID 100 (S): H 8.030 8.030 8.332 -0.302 RESID 102 (P): C 177.073 177.073 177.106 -0.033 RESID 102 (P): CA 62.199 62.199 63.972 -1.773 RESID 102 (P): CB 31.211 31.211 31.973 -0.762 RESID 103 (S): N 117.115 117.115 114.611 2.504 RESID 103 (S): C 173.898 173.898 175.114 -1.216 RESID 103 (S): CA 57.904 57.904 58.149 -0.245 RESID 103 (S): CB 63.360 63.360 64.216 -0.856 RESID 103 (S): H 8.345 8.345 7.928 0.417 N HA C CA CB H RESID 3 (K): 0.159 -0.361 2.175 0.339 -1.038 -0.237 RESID 4 (E): -1.193 -0.321 1.266 0.967 -2.482 0.151 RESID 5 (S): -1.239 -0.427 0.836 0.444 -0.370 -0.496 RESID 6 (G): 2.047 ----- 1.126 0.580 ----- -0.028 RESID 7 (W): -2.931 0.043 1.589 0.025 -1.295 -0.027 RESID 8 (D): -5.061 -0.088 2.952 2.831 -2.710 0.808 RESID 9 (S): -0.153 -0.828 ----- 2.631 -3.751 -0.032 RESID 10 (G): -0.762 ----- -0.798 1.567 ----- 0.047 RESID 11 (R): 0.782 -0.191 -0.727 0.203 -0.902 -0.330 RESID 12 (A): 2.270 0.055 0.781 -0.395 -0.494 -0.512 RESID 13 (A): 0.410 0.038 -0.726 -0.384 -0.360 0.309 RESID 14 (V): -1.720 -0.144 -0.709 0.994 -0.057 -0.180 RESID 15 (A): -0.539 -0.009 0.874 -0.195 -0.610 0.375 RESID 16 (A): 1.571 -0.058 1.123 -0.360 -0.991 -0.045 RESID 17 (V): 2.479 -0.157 0.878 1.633 -0.693 0.473 RESID 18 (V): 0.648 ----- 0.746 1.772 -1.876 0.808 RESID 19 (G): -1.009 ----- 2.163 1.035 ----- 0.452 RESID 20 (G): -2.579 ----- -0.987 1.708 ----- -0.214 RESID 21 (V): 0.244 ----- -0.340 -3.354 -1.055 -0.126 RESID 23 (A): 3.937 0.159 -0.810 -1.418 -1.727 -0.339 RESID 24 (V): 1.211 0.070 -0.147 -0.408 -0.076 0.119 RESID 25 (G): -0.393 ----- -0.530 -0.194 ----- 0.293 RESID 26 (T): -3.109 ----- -0.079 -1.051 -0.156 -0.377 RESID 27 (V): 0.957 0.142 -0.028 -0.889 -1.038 -0.490 RESID 28 (L): -0.582 0.081 0.648 -0.505 -1.707 0.332 RESID 29 (V): 0.587 0.127 1.020 -0.866 -0.228 -0.108 RESID 30 (A): 1.815 0.017 0.249 -0.348 -0.568 -0.241 RESID 31 (L): -0.159 0.036 0.521 -0.617 -1.102 0.116 RESID 32 (S): 0.063 -0.206 -0.020 -0.878 -0.902 0.055 RESID 33 (A): 0.333 0.160 -0.091 -1.059 -0.422 -0.397 RESID 34 (M): -0.190 0.116 -1.088 -1.053 -0.600 0.144 RESID 35 (G): 5.035 ----- 0.129 0.466 ----- -0.451 RESID 36 (F): -0.960 0.508 1.841 -1.379 -1.027 0.158 RESID 37 (T): 2.497 0.085 2.699 0.816 -0.127 -0.048 RESID 38 (S): -0.581 -0.665 1.070 0.282 -1.129 -0.155 RESID 39 (V): 0.470 0.139 -0.508 -0.519 0.284 -0.031 RESID 40 (G): 0.659 ----- -0.462 -0.770 ----- -0.046 RESID 41 (I): -1.184 0.255 0.265 -0.793 -0.477 -0.106 RESID 42 (A): 3.155 0.294 0.376 -0.958 -0.541 -0.537 RESID 43 (A): 0.678 -0.033 -0.968 0.245 -0.407 0.506 RESID 44 (S): -1.684 -0.213 0.173 -0.363 -0.753 0.096 RESID 45 (S): 0.363 -0.088 0.320 -1.014 -0.806 -0.172 RESID 46 (I): 2.223 -0.054 0.788 -0.633 -1.114 -0.348 RESID 47 (A): 2.291 0.058 0.949 -0.264 -1.042 0.752 RESID 48 (A): 0.428 -0.091 ----- 0.326 -1.768 -0.098 RESID 49 (K): 3.421 -0.446 3.009 1.131 -2.964 -0.466 RESID 50 (M): -2.374 -0.243 0.824 -1.069 -1.349 -0.311 RESID 51 (M): 0.236 -0.569 2.705 2.986 -3.457 0.260 RESID 52 (S): -2.806 -0.300 3.606 0.555 -0.500 -0.909 RESID 53 (T): -0.378 -0.786 3.178 2.115 -1.163 -0.419 RESID 54 (A): -3.654 -0.461 2.929 0.875 -2.098 -0.500 RESID 55 (A): -5.322 -0.269 2.230 1.653 -1.426 -0.625 RESID 56 (I): -1.976 -0.359 1.953 1.839 0.693 -0.507 RESID 57 (A): -0.924 0.108 2.303 1.369 -1.059 0.036 RESID 58 (N): -3.694 -0.233 1.303 0.226 -0.592 -0.373 RESID 59 (G): -2.932 ----- 1.434 0.928 ----- -0.256 RESID 60 (G): 1.788 ----- 0.470 0.712 ----- -0.082 RESID 61 (G): -1.631 ----- 1.168 0.040 ----- 0.057 RESID 62 (V): -1.483 -0.199 -0.033 -0.530 -0.968 -0.638 RESID 63 (A): 4.867 -0.572 2.128 0.597 -1.220 0.321 RESID 64 (A): 0.795 -0.543 1.205 2.074 -1.552 0.109 RESID 65 (G): -1.870 ----- 0.696 1.111 ----- 0.485 RESID 66 (S): -0.600 0.312 -0.478 -0.689 -0.667 -0.614 RESID 67 (L): 0.005 0.085 0.238 -0.642 -1.212 -0.324 RESID 68 (V): -0.240 0.017 -0.173 0.063 -0.702 -0.236 RESID 69 (A): -0.077 0.174 1.737 -0.552 -0.492 -0.376 RESID 70 (I): 0.598 0.051 -0.004 0.959 0.142 0.515 RESID 71 (L): 0.880 0.176 0.189 -0.618 -1.549 -0.261 RESID 72 (Q): -0.001 0.101 0.047 -0.428 -1.071 0.230 RESID 73 (S): 1.261 0.103 0.247 -0.383 -0.857 -0.196 RESID 74 (V): -1.182 ----- -0.260 -0.085 -0.448 -0.056 RESID 75 (G): 0.617 ----- -0.379 -0.242 ----- 0.473 RESID 76 (A): -0.854 0.056 ----- -0.310 -0.615 0.038 RESID 77 (A): -0.729 ----- -0.651 -0.426 -0.403 0.438 RESID 78 (G): -1.583 ----- -0.243 -0.901 ----- 0.277 RESID 79 (L): 2.445 ----- ----- -0.496 -1.400 0.420 RESID 80 (S): 1.084 ----- 2.506 -1.468 -0.825 -0.042 RESID 81 (V): 0.710 ----- -0.218 -0.684 -0.031 -0.162 RESID 82 (T): -2.276 ----- -0.109 -0.724 -0.926 -0.553 RESID 83 (S): -0.795 0.055 0.606 -0.709 -1.000 0.124 RESID 84 (K): 1.355 0.131 -5.318 -1.224 -1.093 -0.510 RESID 85 (V): 1.550 ----- 1.021 0.478 -0.327 0.757 RESID 86 (I): 1.068 ----- 1.423 0.401 -2.197 0.541 RESID 87 (G): 1.175 ----- 1.802 1.758 ----- -0.169 RESID 88 (G): 1.254 ----- 1.494 -0.432 ----- -0.491 RESID 89 (F): -0.202 ----- 2.643 0.179 -3.218 -0.060 RESID 90 (A): -2.987 ----- 2.561 2.870 -2.765 -0.230 RESID 91 (G): -4.380 ----- 2.183 -0.413 ----- -0.582 RESID 92 (T): -4.067 ----- 5.565 0.739 1.789 -0.488 RESID 93 (A): -3.514 ----- ----- 1.764 -2.764 -0.132 RESID 94 (L): -6.603 ----- ----- 0.907 -2.166 -0.828 RESID 95 (G): -9.211 ----- 2.967 0.502 ----- -0.730 RESID 96 (A): 2.207 ----- ----- 2.236 -1.110 0.143 RESID 97 (W): -1.494 ----- 0.462 -0.875 ----- -0.141 RESID 98 (L): 0.572 ----- 2.695 0.893 -2.431 0.346 RESID 99 (G): -2.973 ----- -0.252 -0.769 ----- -0.683 RESID 100 (S): -2.264 ----- -0.810 -0.658 -1.780 -0.302 RESID 102 (P): ----- ----- -0.033 -1.773 -0.762 ----- RESID 103 (S): 2.504 ----- -1.216 -0.245 -0.856 0.417 DATA CS_STAT_INFO N RMS: 2.319 ppm Count: 99 Average Difference: 0.344 +/- 2.305 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 89 Average Difference: 0.058 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 1.615 ppm Count: 93 Average Difference: -0.767 +/- 1.429 ppm DATA CS_STAT_INFO CA RMS: 1.133 ppm Count: 100 Average Difference: -0.141 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 1.409 ppm Count: 80 Average Difference: 1.069 +/- 0.923 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 99 Average Difference: 0.073 +/- 0.383 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.366 109.366 108.622 0.744 RESID 2 (G): C 174.543 174.543 174.694 -0.151 RESID 2 (G): CA 45.695 45.695 44.787 0.908 RESID 2 (G): H 8.271 8.271 8.519 -0.248 RESID 3 (K): N 121.129 121.129 120.730 0.399 RESID 3 (K): HA 4.132 4.132 4.317 -0.185 RESID 3 (K): C 177.234 177.234 176.326 0.908 RESID 3 (K): CA 56.812 56.812 56.820 -0.008 RESID 3 (K): CB 31.846 31.846 32.809 -0.963 RESID 3 (K): H 8.057 8.057 8.550 -0.493 RESID 4 (E): N 120.318 120.318 119.510 0.808 RESID 4 (E): HA 4.155 4.155 4.399 -0.244 RESID 4 (E): C 176.857 176.857 174.809 2.048 RESID 4 (E): CA 56.871 56.871 56.600 0.271 RESID 4 (E): CB 28.388 28.388 30.374 -1.986 RESID 4 (E): H 8.398 8.398 7.895 0.503 RESID 5 (S): N 115.504 115.504 117.006 -1.502 RESID 5 (S): HA 3.843 3.843 4.620 -0.777 RESID 5 (S): C 175.337 175.337 174.764 0.573 RESID 5 (S): CA 58.524 58.524 58.546 -0.022 RESID 5 (S): CB 63.360 63.360 64.311 -0.951 RESID 5 (S): H 8.089 8.089 8.721 -0.632 RESID 6 (G): N 110.761 110.761 114.076 -3.315 RESID 6 (G): C 174.581 174.581 173.989 0.592 RESID 6 (G): CA 45.566 45.566 45.023 0.543 RESID 6 (G): H 8.197 8.197 8.612 -0.415 RESID 7 (W): N 121.800 121.800 124.086 -2.286 RESID 7 (W): HA 4.560 4.560 4.305 0.255 RESID 7 (W): C 176.920 176.920 175.170 1.750 RESID 7 (W): CA 58.081 58.081 56.900 1.181 RESID 7 (W): CB 28.679 28.679 28.703 -0.024 RESID 7 (W): H 8.184 8.184 8.285 -0.101 RESID 8 (D): N 121.132 121.132 124.256 -3.124 RESID 8 (D): HA 4.395 4.395 4.478 -0.083 RESID 8 (D): C 176.941 176.941 175.925 1.016 RESID 8 (D): CA 56.244 56.244 55.827 0.417 RESID 8 (D): CB 39.945 39.945 41.623 -1.678 RESID 8 (D): H 8.332 8.332 8.379 -0.047 RESID 9 (S): N 116.148 116.148 119.757 -3.609 RESID 9 (S): HA 3.861 3.861 4.478 -0.617 RESID 9 (S): CA 60.081 60.081 58.306 1.775 RESID 9 (S): CB 62.255 62.255 64.433 -2.178 RESID 9 (S): H 8.129 8.129 8.561 -0.432 RESID 10 (G): N 110.747 110.747 112.322 -1.575 RESID 10 (G): C 174.682 174.682 175.224 -0.542 RESID 10 (G): CA 46.600 46.600 45.106 1.494 RESID 10 (G): H 8.216 8.216 8.445 -0.229 RESID 11 (R): N 121.405 121.405 122.396 -0.991 RESID 11 (R): HA 3.857 3.857 3.888 -0.031 RESID 11 (R): C 178.328 178.328 178.488 -0.160 RESID 11 (R): CA 59.085 59.085 59.306 -0.221 RESID 11 (R): CB 29.047 29.047 30.122 -1.075 RESID 11 (R): H 8.158 8.158 8.726 -0.568 RESID 12 (A): N 122.167 122.167 121.389 0.778 RESID 12 (A): HA 4.100 4.100 4.001 0.099 RESID 12 (A): C 180.129 180.129 179.402 0.727 RESID 12 (A): CA 54.392 54.392 54.607 -0.215 RESID 12 (A): CB 17.414 17.414 17.981 -0.567 RESID 12 (A): H 7.963 7.963 7.927 0.036 RESID 13 (A): N 122.150 122.150 121.773 0.377 RESID 13 (A): HA 4.037 4.037 3.946 0.091 RESID 13 (A): C 179.095 179.095 179.700 -0.605 RESID 13 (A): CA 54.716 54.716 55.157 -0.441 RESID 13 (A): CB 17.561 17.561 17.935 -0.374 RESID 13 (A): H 7.881 7.881 8.626 -0.745 RESID 14 (V): N 117.107 117.107 118.545 -1.438 RESID 14 (V): HA 3.480 3.480 3.529 -0.049 RESID 14 (V): C 177.586 177.586 178.033 -0.447 RESID 14 (V): CA 66.198 66.198 66.164 0.034 RESID 14 (V): CB 30.520 30.520 31.243 -0.723 RESID 14 (V): H 7.888 7.888 8.235 -0.347 RESID 15 (A): N 121.333 121.333 121.892 -0.559 RESID 15 (A): HA 3.981 3.981 3.977 0.004 RESID 15 (A): C 180.373 180.373 179.298 1.075 RESID 15 (A): CA 55.011 55.011 55.174 -0.163 RESID 15 (A): CB 17.252 17.252 17.818 -0.566 RESID 15 (A): H 8.037 8.037 7.675 0.362 RESID 16 (A): N 121.158 121.158 119.320 1.838 RESID 16 (A): HA 4.146 4.146 4.182 -0.036 RESID 16 (A): C 179.828 179.828 178.793 1.035 RESID 16 (A): CA 54.451 54.451 54.611 -0.160 RESID 16 (A): CB 17.487 17.487 18.416 -0.929 RESID 16 (A): H 7.819 7.819 7.880 -0.061 RESID 17 (V): N 118.417 118.417 115.989 2.428 RESID 17 (V): HA 3.778 3.778 3.849 -0.071 RESID 17 (V): C 178.020 178.020 176.732 1.288 RESID 17 (V): CA 65.578 65.578 63.887 1.691 RESID 17 (V): CB 31.085 31.085 32.066 -0.981 RESID 17 (V): H 7.848 7.848 7.368 0.480 RESID 18 (V): N 119.240 119.240 119.635 -0.395 RESID 18 (V): C 177.719 177.719 176.895 0.824 RESID 18 (V): CA 65.991 65.991 63.674 2.317 RESID 18 (V): CB 30.187 30.187 31.892 -1.705 RESID 18 (V): H 8.377 8.377 7.437 0.940 RESID 19 (G): N 106.009 106.009 106.602 -0.593 RESID 19 (G): C 176.212 176.212 174.485 1.727 RESID 19 (G): CA 46.244 46.244 46.831 -0.588 RESID 19 (G): H 8.122 8.122 8.075 0.047 RESID 20 (G): N 110.216 110.216 113.529 -3.313 RESID 20 (G): C 174.097 174.097 175.069 -0.972 RESID 20 (G): CA 46.334 46.334 44.582 1.752 RESID 20 (G): H 8.039 8.039 7.731 0.308 RESID 21 (V): N 121.188 121.188 121.509 -0.321 RESID 21 (V): C 177.073 177.073 177.194 -0.121 RESID 21 (V): CA 62.574 62.574 66.182 -3.608 RESID 21 (V): CB 30.790 30.790 32.236 -1.446 RESID 21 (V): H 7.983 7.983 7.824 0.160 RESID 23 (A): N 125.091 125.091 121.509 3.582 RESID 23 (A): HA 4.260 4.260 4.006 0.254 RESID 23 (A): C 179.523 179.523 179.878 -0.355 RESID 23 (A): CA 53.683 53.683 55.177 -1.494 RESID 23 (A): CB 16.383 16.383 18.031 -1.648 RESID 23 (A): H 8.036 8.036 8.046 -0.011 RESID 24 (V): N 118.793 118.793 117.516 1.277 RESID 24 (V): HA 3.708 3.708 3.732 -0.024 RESID 24 (V): C 177.901 177.901 178.365 -0.464 RESID 24 (V): CA 65.430 65.430 65.518 -0.088 RESID 24 (V): CB 31.318 31.318 30.753 0.565 RESID 24 (V): H 8.195 8.195 8.150 0.045 RESID 25 (G): N 108.367 108.367 109.135 -0.768 RESID 25 (G): C 175.424 175.424 175.981 -0.557 RESID 25 (G): CA 47.334 47.334 47.616 -0.282 RESID 25 (G): H 8.651 8.651 8.471 0.180 RESID 26 (T): N 116.448 116.448 119.422 -2.974 RESID 26 (T): C 176.843 176.843 177.007 -0.164 RESID 26 (T): CA 65.962 65.962 66.928 -0.966 RESID 26 (T): CB 68.414 68.414 68.599 -0.185 RESID 26 (T): H 7.975 7.975 8.164 -0.189 RESID 27 (V): N 122.810 122.810 121.743 1.067 RESID 27 (V): HA 3.719 3.719 3.589 0.130 RESID 27 (V): C 177.618 177.618 177.532 0.086 RESID 27 (V): CA 65.726 65.726 67.025 -1.299 RESID 27 (V): CB 30.667 30.667 31.583 -0.916 RESID 27 (V): H 7.559 7.559 8.053 -0.494 RESID 28 (L): N 119.566 119.566 120.489 -0.923 RESID 28 (L): HA 3.953 3.953 3.936 0.017 RESID 28 (L): C 179.666 179.666 179.043 0.623 RESID 28 (L): CA 57.845 57.845 58.124 -0.279 RESID 28 (L): CB 40.166 40.166 40.829 -0.663 RESID 28 (L): H 8.086 8.086 7.742 0.344 RESID 29 (V): N 119.468 119.468 117.997 1.471 RESID 29 (V): HA 3.653 3.653 3.469 0.184 RESID 29 (V): C 178.639 178.639 178.015 0.624 RESID 29 (V): CA 65.473 65.473 66.655 -1.182 RESID 29 (V): CB 30.609 30.609 30.957 -0.348 RESID 29 (V): H 8.066 8.066 8.508 -0.442 RESID 30 (A): N 124.255 124.255 122.062 2.193 RESID 30 (A): HA 4.165 4.165 4.013 0.152 RESID 30 (A): C 180.303 180.303 179.588 0.715 RESID 30 (A): CA 54.834 54.834 54.837 -0.003 RESID 30 (A): CB 17.708 17.708 18.510 -0.802 RESID 30 (A): H 7.688 7.688 7.739 -0.051 RESID 31 (L): N 118.268 118.268 119.271 -1.003 RESID 31 (L): HA 4.141 4.141 3.902 0.239 RESID 31 (L): C 179.271 179.271 180.079 -0.808 RESID 31 (L): CA 57.078 57.078 57.697 -0.619 RESID 31 (L): CB 40.902 40.902 41.635 -0.733 RESID 31 (L): H 8.326 8.326 8.233 0.093 RESID 32 (S): N 114.984 114.984 114.940 0.044 RESID 32 (S): HA 3.952 3.952 4.180 -0.228 RESID 32 (S): C 176.284 176.284 175.969 0.315 RESID 32 (S): CA 60.885 60.885 61.066 -0.182 RESID 32 (S): CB 62.410 62.410 63.179 -0.769 RESID 32 (S): H 8.062 8.062 8.416 -0.354 RESID 33 (A): N 124.588 124.588 123.641 0.947 RESID 33 (A): HA 4.225 4.225 3.970 0.255 RESID 33 (A): C 179.033 179.033 176.963 2.070 RESID 33 (A): CA 53.713 53.713 51.144 2.569 RESID 33 (A): CB 17.929 17.929 17.347 0.582 RESID 33 (A): H 7.813 7.813 7.890 -0.077 RESID 34 (M): N 116.808 116.808 119.587 -2.779 RESID 34 (M): HA 4.285 4.285 4.362 -0.077 RESID 34 (M): C 176.807 176.807 177.277 -0.470 RESID 34 (M): CA 56.576 56.576 57.016 -0.440 RESID 34 (M): CB 32.435 32.435 33.369 -0.934 RESID 34 (M): H 7.691 7.691 8.038 -0.347 RESID 35 (G): N 107.020 107.020 106.891 0.129 RESID 35 (G): C 174.493 174.493 173.475 1.018 RESID 35 (G): CA 45.065 45.065 45.081 -0.016 RESID 35 (G): H 7.793 7.793 8.389 -0.596 RESID 36 (F): N 120.285 120.285 117.216 3.069 RESID 36 (F): HA 4.507 4.507 4.713 -0.206 RESID 36 (F): C 176.876 176.876 174.841 2.035 RESID 36 (F): CA 58.937 58.937 55.400 3.537 RESID 36 (F): CB 38.178 38.178 38.197 -0.019 RESID 36 (F): H 8.215 8.215 7.587 0.628 RESID 37 (T): N 114.008 114.008 115.361 -1.353 RESID 37 (T): HA 4.080 4.080 3.844 0.236 RESID 37 (T): C 175.751 175.751 174.099 1.652 RESID 37 (T): CA 64.220 64.220 63.027 1.193 RESID 37 (T): CB 68.514 68.514 69.219 -0.705 RESID 37 (T): H 8.111 8.111 8.093 0.018 RESID 38 (S): N 116.646 116.646 112.507 4.139 RESID 38 (S): HA 3.918 3.918 4.273 -0.355 RESID 38 (S): C 176.744 176.744 175.278 1.466 RESID 38 (S): CA 59.911 59.911 59.696 0.215 RESID 38 (S): CB 62.624 62.624 63.467 -0.843 RESID 38 (S): H 8.079 8.079 8.334 -0.255 RESID 39 (V): N 121.929 121.929 121.606 0.323 RESID 39 (V): HA 3.909 3.909 3.768 0.141 RESID 39 (V): C 177.033 177.033 177.560 -0.527 RESID 39 (V): CA 64.988 64.988 66.102 -1.114 RESID 39 (V): CB 30.667 30.667 30.701 -0.034 RESID 39 (V): H 7.985 7.985 7.777 0.208 RESID 40 (G): N 108.633 108.633 108.274 0.359 RESID 40 (G): C 176.038 176.038 176.174 -0.136 RESID 40 (G): CA 46.865 46.865 47.475 -0.610 RESID 40 (G): H 8.267 8.267 8.496 -0.229 RESID 41 (I): N 122.466 122.466 121.999 0.467 RESID 41 (I): HA 3.871 3.871 3.641 0.230 RESID 41 (I): C 178.363 178.363 177.134 1.229 RESID 41 (I): CA 63.515 63.515 64.306 -0.791 RESID 41 (I): CB 37.238 37.238 37.916 -0.678 RESID 41 (I): H 7.865 7.865 7.692 0.173 RESID 42 (A): N 125.064 125.064 121.830 3.234 RESID 42 (A): HA 4.099 4.099 3.868 0.231 RESID 42 (A): C 179.385 179.385 178.990 0.395 RESID 42 (A): CA 54.480 54.480 55.181 -0.702 RESID 42 (A): CB 17.487 17.487 18.106 -0.619 RESID 42 (A): H 7.930 7.930 8.178 -0.248 RESID 43 (A): N 120.594 120.594 120.105 0.489 RESID 43 (A): HA 3.937 3.937 4.020 -0.083 RESID 43 (A): C 179.088 179.088 179.982 -0.894 RESID 43 (A): CA 55.100 55.100 54.846 0.253 RESID 43 (A): CB 17.635 17.635 18.046 -0.411 RESID 43 (A): H 8.639 8.639 8.415 0.224 RESID 44 (S): N 113.012 113.012 114.960 -1.948 RESID 44 (S): HA 3.966 3.966 4.193 -0.227 RESID 44 (S): C 176.898 176.898 176.908 -0.010 RESID 44 (S): CA 61.139 61.139 61.974 -0.835 RESID 44 (S): CB 62.347 62.347 63.209 -0.862 RESID 44 (S): H 8.193 8.193 8.242 -0.049 RESID 45 (S): N 118.714 118.714 118.367 0.347 RESID 45 (S): HA 3.975 3.975 4.116 -0.141 RESID 45 (S): C 177.131 177.131 176.661 0.470 RESID 45 (S): CA 61.210 61.210 62.207 -0.997 RESID 45 (S): CB 62.255 62.255 62.906 -0.651 RESID 45 (S): H 7.944 7.944 8.074 -0.130 RESID 46 (I): N 122.912 122.912 120.513 2.399 RESID 46 (I): HA 3.757 3.757 3.616 0.141 RESID 46 (I): C 177.813 177.813 176.681 1.132 RESID 46 (I): CA 64.191 64.191 65.349 -1.158 RESID 46 (I): CB 36.926 36.926 37.841 -0.915 RESID 46 (I): H 8.028 8.028 8.157 -0.129 RESID 47 (A): N 122.990 122.990 120.620 2.370 RESID 47 (A): HA 3.956 3.956 3.987 -0.031 RESID 47 (A): C 180.294 180.294 178.843 1.451 RESID 47 (A): CA 54.338 54.338 54.544 -0.206 RESID 47 (A): CB 17.702 17.702 18.761 -1.059 RESID 47 (A): H 8.333 8.333 7.610 0.723 RESID 48 (A): N 121.988 121.988 121.953 0.035 RESID 48 (A): HA 4.068 4.068 4.051 0.017 RESID 48 (A): CA 54.421 54.421 52.762 1.659 RESID 48 (A): CB 17.702 17.702 19.334 -1.632 RESID 48 (A): H 7.879 7.879 8.020 -0.141 RESID 49 (K): N 119.094 119.094 119.013 0.081 RESID 49 (K): HA 4.146 4.146 4.112 0.034 RESID 49 (K): C 179.649 179.649 175.801 3.848 RESID 49 (K): CA 57.157 57.157 57.134 0.023 RESID 49 (K): CB 31.330 31.330 32.914 -1.584 RESID 49 (K): H 7.727 7.727 8.169 -0.442 RESID 50 (M): N 120.498 120.498 124.701 -4.203 RESID 50 (M): HA 4.156 4.156 4.617 -0.461 RESID 50 (M): C 177.949 177.949 175.702 2.247 RESID 50 (M): CA 57.136 57.136 55.036 2.100 RESID 50 (M): CB 31.922 31.922 34.107 -2.185 RESID 50 (M): H 8.395 8.395 8.788 -0.393 RESID 51 (M): N 117.689 117.689 124.520 -6.831 RESID 51 (M): HA 4.222 4.222 4.153 0.069 RESID 51 (M): C 177.674 177.674 174.831 2.843 RESID 51 (M): CA 57.638 57.638 56.401 1.236 RESID 51 (M): CB 31.785 31.785 32.063 -0.278 RESID 51 (M): H 8.234 8.234 8.422 -0.188 RESID 52 (S): N 114.385 114.385 117.707 -3.322 RESID 52 (S): HA 4.001 4.001 4.966 -0.965 RESID 52 (S): C 176.079 176.079 173.021 3.058 RESID 52 (S): CA 59.911 59.911 57.507 2.404 RESID 52 (S): CB 62.624 62.624 65.841 -3.217 RESID 52 (S): H 7.893 7.893 8.359 -0.466 RESID 53 (T): N 117.304 117.304 112.463 4.841 RESID 53 (T): HA 4.104 4.104 4.629 -0.525 RESID 53 (T): C 175.436 175.436 173.325 2.111 RESID 53 (T): CA 64.220 64.220 62.786 1.434 RESID 53 (T): CB 68.514 68.514 69.082 -0.568 RESID 53 (T): H 7.794 7.794 8.368 -0.574 RESID 54 (A): N 125.382 125.382 125.178 0.204 RESID 54 (A): HA 4.094 4.094 4.368 -0.274 RESID 54 (A): C 178.328 178.328 175.664 2.664 RESID 54 (A): CA 54.096 54.096 52.471 1.625 RESID 54 (A): CB 17.708 17.708 19.148 -1.440 RESID 54 (A): H 8.204 8.204 8.255 -0.051 RESID 55 (A): N 119.929 119.929 123.470 -3.541 RESID 55 (A): HA 4.125 4.125 4.530 -0.405 RESID 55 (A): C 179.183 179.183 175.554 3.629 RESID 55 (A): CA 54.037 54.037 52.733 1.304 RESID 55 (A): CB 17.708 17.708 20.198 -2.490 RESID 55 (A): H 7.951 7.951 7.719 0.232 RESID 56 (I): N 117.016 117.016 120.372 -3.356 RESID 56 (I): HA 3.950 3.950 4.297 -0.347 RESID 56 (I): C 177.222 177.222 175.537 1.685 RESID 56 (I): CA 62.184 62.184 62.077 0.107 RESID 56 (I): CB 37.073 37.073 39.625 -2.552 RESID 56 (I): H 7.561 7.561 8.662 -1.101 RESID 57 (A): N 124.191 124.191 122.639 1.552 RESID 57 (A): HA 4.177 4.177 4.308 -0.131 RESID 57 (A): C 178.190 178.190 175.894 2.296 RESID 57 (A): CA 53.536 53.536 52.108 1.428 RESID 57 (A): CB 17.929 17.929 19.140 -1.210 RESID 57 (A): H 7.982 7.982 7.904 0.078 RESID 58 (N): N 116.132 116.132 118.008 -1.876 RESID 58 (N): HA 4.673 4.673 4.449 0.224 RESID 58 (N): C 176.344 176.344 175.343 1.001 RESID 58 (N): CA 53.477 53.477 53.567 -0.090 RESID 58 (N): CB 38.472 38.472 38.469 0.003 RESID 58 (N): H 8.113 8.113 8.551 -0.438 RESID 59 (G): N 108.808 108.808 109.815 -1.007 RESID 59 (G): C 174.958 174.958 173.432 1.526 RESID 59 (G): CA 45.655 45.655 44.702 0.953 RESID 59 (G): H 8.152 8.152 8.246 -0.094 RESID 60 (G): N 108.832 108.832 110.707 -1.875 RESID 60 (G): C 174.631 174.631 174.956 -0.325 RESID 60 (G): CA 45.419 45.419 44.406 1.014 RESID 60 (G): H 8.218 8.218 8.243 -0.025 RESID 61 (G): N 108.966 108.966 110.588 -1.622 RESID 61 (G): C 174.594 174.594 174.366 0.228 RESID 61 (G): CA 45.360 45.360 46.611 -1.250 RESID 61 (G): H 8.175 8.175 8.387 -0.212 RESID 62 (V): N 120.209 120.209 119.490 0.719 RESID 62 (V): HA 4.006 4.006 4.061 -0.055 RESID 62 (V): C 176.077 176.077 176.873 -0.796 RESID 62 (V): CA 62.390 62.390 63.600 -1.210 RESID 62 (V): CB 31.698 31.698 32.412 -0.714 RESID 62 (V): H 7.882 7.882 8.059 -0.177 RESID 63 (A): N 126.966 126.966 122.880 4.086 RESID 63 (A): HA 4.026 4.026 4.303 -0.277 RESID 63 (A): C 178.064 178.064 177.221 0.843 RESID 63 (A): CA 52.503 52.503 53.866 -1.363 RESID 63 (A): CB 18.225 18.225 19.185 -0.960 RESID 63 (A): H 8.237 8.237 8.017 0.220 RESID 64 (A): N 123.432 123.432 118.091 5.341 RESID 64 (A): HA 4.015 4.015 4.309 -0.294 RESID 64 (A): C 178.995 178.995 176.743 2.252 RESID 64 (A): CA 54.421 54.421 52.536 1.885 RESID 64 (A): CB 18.003 18.003 19.017 -1.014 RESID 64 (A): H 8.421 8.421 7.921 0.500 RESID 65 (G): N 105.577 105.577 106.261 -0.684 RESID 65 (G): C 176.367 176.367 175.320 1.047 RESID 65 (G): CA 46.244 46.244 45.492 0.752 RESID 65 (G): H 8.448 8.448 7.866 0.582 RESID 66 (S): N 117.656 117.656 117.079 0.577 RESID 66 (S): HA 4.394 4.394 4.273 0.121 RESID 66 (S): C 176.329 176.329 176.886 -0.557 RESID 66 (S): CA 60.236 60.236 60.370 -0.134 RESID 66 (S): CB 62.476 62.476 63.170 -0.694 RESID 66 (S): H 7.899 7.899 8.236 -0.337 RESID 67 (L): N 122.743 122.743 121.366 1.377 RESID 67 (L): HA 4.050 4.050 3.997 0.053 RESID 67 (L): C 178.442 178.442 178.110 0.332 RESID 67 (L): CA 57.520 57.520 57.721 -0.201 RESID 67 (L): CB 40.681 40.681 41.913 -1.232 RESID 67 (L): H 7.955 7.955 8.200 -0.245 RESID 68 (V): N 118.400 118.400 118.893 -0.493 RESID 68 (V): HA 3.471 3.471 3.525 -0.054 RESID 68 (V): C 177.297 177.297 177.512 -0.215 RESID 68 (V): CA 66.670 66.670 66.741 -0.071 RESID 68 (V): CB 30.520 30.520 30.888 -0.368 RESID 68 (V): H 8.039 8.039 8.036 0.003 RESID 69 (A): N 121.927 121.927 121.829 0.098 RESID 69 (A): HA 4.205 4.205 4.319 -0.114 RESID 69 (A): C 181.258 181.258 180.003 1.255 RESID 69 (A): CA 54.982 54.982 54.935 0.047 RESID 69 (A): CB 17.414 17.414 18.201 -0.787 RESID 69 (A): H 7.631 7.631 7.959 -0.328 RESID 70 (I): N 119.782 119.782 119.047 0.735 RESID 70 (I): HA 3.796 3.796 3.731 0.065 RESID 70 (I): C 178.253 178.253 177.900 0.353 RESID 70 (I): CA 64.352 64.352 64.692 -0.340 RESID 70 (I): CB 37.073 37.073 38.037 -0.964 RESID 70 (I): H 7.841 7.841 7.422 0.419 RESID 71 (L): N 120.841 120.841 121.182 -0.341 RESID 71 (L): HA 3.937 3.937 3.817 0.120 RESID 71 (L): C 179.234 179.234 178.534 0.700 RESID 71 (L): CA 57.845 57.845 58.833 -0.988 RESID 71 (L): CB 40.019 40.019 41.831 -1.812 RESID 71 (L): H 8.190 8.190 8.140 0.050 RESID 72 (Q): N 117.558 117.558 117.948 -0.390 RESID 72 (Q): HA 3.969 3.969 3.884 0.085 RESID 72 (Q): C 178.530 178.530 178.613 -0.083 RESID 72 (Q): CA 58.819 58.819 59.451 -0.632 RESID 72 (Q): CB 27.280 27.280 28.579 -1.299 RESID 72 (Q): H 8.489 8.489 8.314 0.175 RESID 73 (S): N 116.103 116.103 115.167 0.936 RESID 73 (S): HA 4.233 4.233 4.133 0.100 RESID 73 (S): C 177.243 177.243 176.578 0.665 RESID 73 (S): CA 61.044 61.044 61.410 -0.366 RESID 73 (S): CB 62.257 62.257 63.235 -0.978 RESID 73 (S): H 7.855 7.855 8.081 -0.226 RESID 74 (V): N 120.362 120.362 121.592 -1.230 RESID 74 (V): C 177.979 177.979 177.364 0.615 RESID 74 (V): CA 65.106 65.106 65.091 0.015 RESID 74 (V): CB 30.741 30.741 31.383 -0.642 RESID 74 (V): H 8.030 8.030 7.986 0.044 RESID 75 (G): N 108.223 108.223 106.628 1.595 RESID 75 (G): C 174.913 174.913 175.510 -0.597 RESID 75 (G): CA 46.777 46.777 47.029 -0.252 RESID 75 (G): H 8.369 8.369 7.819 0.550 RESID 76 (A): N 123.550 123.550 124.763 -1.213 RESID 76 (A): HA 4.094 4.094 3.847 0.247 RESID 76 (A): CA 54.598 54.598 55.127 -0.529 RESID 76 (A): CB 17.623 17.623 18.450 -0.827 RESID 76 (A): H 8.115 8.115 8.135 -0.020 RESID 77 (A): N 120.410 120.410 120.951 -0.541 RESID 77 (A): C 178.988 178.988 179.554 -0.566 RESID 77 (A): CA 54.836 54.836 55.312 -0.476 RESID 77 (A): CB 17.510 17.510 17.985 -0.475 RESID 77 (A): H 8.632 8.632 8.335 0.297 RESID 78 (G): N 105.706 105.706 107.353 -1.647 RESID 78 (G): C 175.939 175.939 176.274 -0.335 RESID 78 (G): CA 46.118 46.118 47.121 -1.003 RESID 78 (G): H 8.196 8.196 7.905 0.291 RESID 79 (L): N 124.128 124.128 121.782 2.346 RESID 79 (L): CA 57.402 57.402 57.330 0.072 RESID 79 (L): CB 40.387 40.387 40.678 -0.291 RESID 79 (L): H 8.449 8.449 8.076 0.373 RESID 80 (S): N 116.251 116.251 115.361 0.890 RESID 80 (S): C 179.153 179.153 176.742 2.411 RESID 80 (S): CA 61.023 61.023 62.057 -1.034 RESID 80 (S): CB 62.255 62.255 63.132 -0.877 RESID 80 (S): H 8.120 8.120 8.311 -0.191 RESID 81 (V): N 119.310 119.310 121.419 -2.109 RESID 81 (V): C 177.652 177.652 178.536 -0.884 RESID 81 (V): CA 65.076 65.076 66.303 -1.227 RESID 81 (V): CB 31.330 31.330 30.935 0.395 RESID 81 (V): H 7.955 7.955 8.318 -0.363 RESID 82 (T): N 115.535 115.535 116.793 -1.258 RESID 82 (T): C 176.571 176.571 176.773 -0.202 RESID 82 (T): CA 66.434 66.434 67.178 -0.744 RESID 82 (T): CB 67.742 67.742 68.560 -0.818 RESID 82 (T): H 7.888 7.888 8.491 -0.603 RESID 83 (S): N 116.537 116.537 118.156 -1.619 RESID 83 (S): HA 4.040 4.040 4.042 -0.002 RESID 83 (S): C 176.761 176.761 176.663 0.098 RESID 83 (S): CA 61.564 61.564 62.005 -0.442 RESID 83 (S): CB 62.009 62.009 63.106 -1.097 RESID 83 (S): H 8.212 8.212 8.098 0.114 RESID 84 (K): N 122.353 122.353 120.850 1.503 RESID 84 (K): HA 4.119 4.119 4.003 0.116 RESID 84 (K): C 172.812 172.812 179.100 -6.288 RESID 84 (K): CA 58.435 58.435 59.439 -1.004 RESID 84 (K): CB 31.477 31.477 32.518 -1.041 RESID 84 (K): H 7.642 7.642 8.387 -0.745 RESID 85 (V): N 119.348 119.348 118.329 1.019 RESID 85 (V): C 177.948 177.948 177.442 0.506 RESID 85 (V): CA 65.389 65.389 65.028 0.361 RESID 85 (V): CB 31.846 31.846 31.520 0.326 RESID 85 (V): H 8.414 8.414 7.750 0.664 RESID 86 (I): N 118.769 118.769 116.671 2.098 RESID 86 (I): C 177.972 177.972 176.806 1.166 RESID 86 (I): CA 63.837 63.837 64.379 -0.542 RESID 86 (I): CB 36.632 36.632 38.597 -1.965 RESID 86 (I): H 8.169 8.169 7.758 0.411 RESID 87 (G): N 107.955 107.955 103.200 4.755 RESID 87 (G): C 176.571 176.571 174.179 2.392 RESID 87 (G): CA 46.511 46.511 45.536 0.975 RESID 87 (G): H 8.182 8.182 8.448 -0.266 RESID 88 (G): N 109.117 109.117 107.764 1.353 RESID 88 (G): C 175.524 175.524 174.546 0.978 RESID 88 (G): CA 45.832 45.832 45.345 0.487 RESID 88 (G): H 7.953 7.953 8.419 -0.466 RESID 89 (F): N 121.100 121.100 119.228 1.872 RESID 89 (F): C 176.367 176.367 175.190 1.177 RESID 89 (F): CA 56.900 56.900 57.788 -0.888 RESID 89 (F): CB 38.832 38.832 39.828 -0.996 RESID 89 (F): H 8.000 8.000 7.934 0.066 RESID 90 (A): N 122.834 122.834 122.470 0.364 RESID 90 (A): C 178.348 178.348 177.123 1.225 RESID 90 (A): CA 55.277 55.277 52.339 2.938 RESID 90 (A): CB 17.414 17.414 17.360 0.054 RESID 90 (A): H 8.322 8.322 8.235 0.087 RESID 91 (G): N 106.688 106.688 108.290 -1.602 RESID 91 (G): C 175.878 175.878 175.627 0.251 RESID 91 (G): CA 45.626 45.626 46.441 -0.815 RESID 91 (G): H 8.000 8.000 8.955 -0.955 RESID 92 (T): N 115.689 115.689 116.303 -0.614 RESID 92 (T): C 178.476 178.476 173.909 4.567 RESID 92 (T): CA 63.364 63.364 61.423 1.941 RESID 92 (T): CB 69.619 69.619 69.569 0.050 RESID 92 (T): H 7.754 7.754 7.926 -0.172 RESID 93 (A): N 124.835 124.835 123.170 1.665 RESID 93 (A): CA 54.311 54.311 52.062 2.249 RESID 93 (A): CB 17.679 17.679 19.751 -2.072 RESID 93 (A): H 7.919 7.919 8.120 -0.201 RESID 94 (L): N 117.445 117.445 121.918 -4.473 RESID 94 (L): CA 56.782 56.782 54.880 1.902 RESID 94 (L): CB 40.902 40.902 42.511 -1.609 RESID 94 (L): H 8.037 8.037 8.304 -0.267 RESID 95 (G): N 106.296 106.296 111.962 -5.666 RESID 95 (G): C 175.851 175.851 172.932 2.919 RESID 95 (G): CA 46.570 46.570 44.949 1.621 RESID 95 (G): H 7.900 7.900 8.262 -0.362 RESID 96 (A): N 123.872 123.872 125.650 -1.778 RESID 96 (A): CA 54.126 54.126 52.364 1.762 RESID 96 (A): CB 17.587 17.587 19.130 -1.543 RESID 96 (A): H 7.804 7.804 8.457 -0.652 RESID 97 (W): N 120.348 120.348 121.089 -0.741 RESID 97 (W): C 176.857 176.857 175.287 1.570 RESID 97 (W): CA 56.900 56.900 57.390 -0.490 RESID 97 (W): H 8.385 8.385 8.269 0.116 RESID 98 (L): N 117.756 117.756 119.909 -2.153 RESID 98 (L): C 177.659 177.659 176.373 1.286 RESID 98 (L): CA 55.103 55.103 56.062 -0.959 RESID 98 (L): CB 41.418 41.418 42.483 -1.065 RESID 98 (L): H 7.880 7.880 7.912 -0.032 RESID 99 (G): N 107.285 107.285 109.971 -2.686 RESID 99 (G): C 173.815 173.815 173.307 0.508 RESID 99 (G): CA 44.947 44.947 45.055 -0.108 RESID 99 (G): H 7.694 7.694 8.746 -1.052 RESID 100 (S): N 117.139 117.139 116.130 1.009 RESID 100 (S): C 172.179 172.179 172.763 -0.584 RESID 100 (S): CA 56.015 56.015 55.887 0.128 RESID 100 (S): CB 62.771 62.771 64.219 -1.448 RESID 100 (S): H 8.030 8.030 8.196 -0.166 RESID 102 (P): C 177.073 177.073 176.422 0.651 RESID 102 (P): CA 62.199 62.199 62.776 -0.577 RESID 102 (P): CB 31.211 31.211 32.781 -1.570 RESID 103 (S): N 117.115 117.115 117.096 0.019 RESID 103 (S): C 173.898 173.898 174.446 -0.548 RESID 103 (S): CA 57.904 57.904 58.365 -0.461 RESID 103 (S): CB 63.360 63.360 63.552 -0.192 RESID 103 (S): H 8.345 8.345 8.532 -0.187 N HA C CA CB H RESID 3 (K): 0.399 -0.185 0.908 -0.008 -0.963 -0.493 RESID 4 (E): 0.808 -0.244 2.048 0.271 -1.986 0.503 RESID 5 (S): -1.502 -0.777 0.573 -0.022 -0.951 -0.632 RESID 6 (G): -3.315 ----- 0.592 0.543 ----- -0.415 RESID 7 (W): -2.286 0.255 1.750 1.181 -0.024 -0.101 RESID 8 (D): -3.124 -0.083 1.016 0.417 -1.678 -0.047 RESID 9 (S): -3.609 -0.617 ----- 1.775 -2.178 -0.432 RESID 10 (G): -1.575 ----- -0.542 1.494 ----- -0.229 RESID 11 (R): -0.991 -0.031 -0.160 -0.221 -1.075 -0.568 RESID 12 (A): 0.778 0.099 0.727 -0.215 -0.567 0.036 RESID 13 (A): 0.377 0.091 -0.605 -0.441 -0.374 -0.745 RESID 14 (V): -1.438 -0.049 -0.447 0.034 -0.723 -0.347 RESID 15 (A): -0.559 0.004 1.075 -0.163 -0.566 0.362 RESID 16 (A): 1.838 -0.036 1.035 -0.160 -0.929 -0.061 RESID 17 (V): 2.428 -0.071 1.288 1.691 -0.981 0.480 RESID 18 (V): -0.395 ----- 0.824 2.317 -1.705 0.940 RESID 19 (G): -0.593 ----- 1.727 -0.588 ----- 0.047 RESID 20 (G): -3.313 ----- -0.972 1.752 ----- 0.308 RESID 21 (V): -0.321 ----- -0.121 -3.608 -1.446 0.160 RESID 23 (A): 3.582 0.254 -0.355 -1.494 -1.648 -0.011 RESID 24 (V): 1.277 -0.024 -0.464 -0.088 0.565 0.045 RESID 25 (G): -0.768 ----- -0.557 -0.282 ----- 0.180 RESID 26 (T): -2.974 ----- -0.164 -0.966 -0.185 -0.189 RESID 27 (V): 1.067 0.130 0.086 -1.299 -0.916 -0.494 RESID 28 (L): -0.923 0.017 0.623 -0.279 -0.663 0.344 RESID 29 (V): 1.471 0.184 0.624 -1.182 -0.348 -0.442 RESID 30 (A): 2.193 0.152 0.715 -0.003 -0.802 -0.051 RESID 31 (L): -1.003 0.239 -0.808 -0.619 -0.733 0.093 RESID 32 (S): 0.044 -0.228 0.315 -0.182 -0.769 -0.354 RESID 33 (A): 0.947 0.255 2.070 2.569 0.582 -0.077 RESID 34 (M): -2.779 -0.077 -0.470 -0.440 -0.934 -0.347 RESID 35 (G): 0.129 ----- 1.018 -0.016 ----- -0.596 RESID 36 (F): 3.069 -0.206 2.035 3.537 -0.019 0.628 RESID 37 (T): -1.353 0.236 1.652 1.193 -0.705 0.018 RESID 38 (S): 4.139 -0.355 1.466 0.215 -0.843 -0.255 RESID 39 (V): 0.323 0.141 -0.527 -1.114 -0.034 0.208 RESID 40 (G): 0.359 ----- -0.136 -0.610 ----- -0.229 RESID 41 (I): 0.467 0.230 1.229 -0.791 -0.678 0.173 RESID 42 (A): 3.234 0.231 0.395 -0.702 -0.619 -0.248 RESID 43 (A): 0.489 -0.083 -0.894 0.253 -0.411 0.224 RESID 44 (S): -1.948 -0.227 -0.010 -0.835 -0.862 -0.049 RESID 45 (S): 0.347 -0.141 0.470 -0.997 -0.651 -0.130 RESID 46 (I): 2.399 0.141 1.132 -1.158 -0.915 -0.129 RESID 47 (A): 2.370 -0.031 1.451 -0.206 -1.059 0.723 RESID 48 (A): 0.035 0.017 ----- 1.659 -1.632 -0.141 RESID 49 (K): 0.081 0.034 3.848 0.023 -1.584 -0.442 RESID 50 (M): -4.203 -0.461 2.247 2.100 -2.185 -0.393 RESID 51 (M): -6.831 0.069 2.843 1.236 -0.278 -0.188 RESID 52 (S): -3.322 -0.965 3.058 2.404 -3.217 -0.466 RESID 53 (T): 4.841 -0.525 2.111 1.434 -0.568 -0.574 RESID 54 (A): 0.204 -0.274 2.664 1.625 -1.440 -0.051 RESID 55 (A): -3.541 -0.405 3.629 1.304 -2.490 0.232 RESID 56 (I): -3.356 -0.347 1.685 0.107 -2.552 -1.101 RESID 57 (A): 1.552 -0.131 2.296 1.428 -1.210 0.078 RESID 58 (N): -1.876 0.224 1.001 -0.090 0.003 -0.438 RESID 59 (G): -1.007 ----- 1.526 0.953 ----- -0.094 RESID 60 (G): -1.875 ----- -0.325 1.014 ----- -0.025 RESID 61 (G): -1.622 ----- 0.228 -1.250 ----- -0.212 RESID 62 (V): 0.719 -0.055 -0.796 -1.210 -0.714 -0.177 RESID 63 (A): 4.086 -0.277 0.843 -1.363 -0.960 0.220 RESID 64 (A): 5.341 -0.294 2.252 1.885 -1.014 0.500 RESID 65 (G): -0.684 ----- 1.047 0.752 ----- 0.582 RESID 66 (S): 0.577 0.121 -0.557 -0.134 -0.694 -0.337 RESID 67 (L): 1.377 0.053 0.332 -0.201 -1.232 -0.245 RESID 68 (V): -0.493 -0.054 -0.215 -0.071 -0.368 0.003 RESID 69 (A): 0.098 -0.114 1.255 0.047 -0.787 -0.328 RESID 70 (I): 0.735 0.065 0.353 -0.340 -0.964 0.419 RESID 71 (L): -0.341 0.120 0.700 -0.988 -1.812 0.050 RESID 72 (Q): -0.390 0.085 -0.083 -0.632 -1.299 0.175 RESID 73 (S): 0.936 0.100 0.665 -0.366 -0.978 -0.226 RESID 74 (V): -1.230 ----- 0.615 0.015 -0.642 0.044 RESID 75 (G): 1.595 ----- -0.597 -0.252 ----- 0.550 RESID 76 (A): -1.213 0.247 ----- -0.529 -0.827 -0.020 RESID 77 (A): -0.541 ----- -0.566 -0.476 -0.475 0.297 RESID 78 (G): -1.647 ----- -0.335 -1.003 ----- 0.291 RESID 79 (L): 2.346 ----- ----- 0.072 -0.291 0.373 RESID 80 (S): 0.890 ----- 2.411 -1.034 -0.877 -0.191 RESID 81 (V): -2.109 ----- -0.884 -1.227 0.395 -0.363 RESID 82 (T): -1.258 ----- -0.202 -0.744 -0.818 -0.603 RESID 83 (S): -1.619 -0.002 0.098 -0.442 -1.097 0.114 RESID 84 (K): 1.503 0.116 -6.288 -1.004 -1.041 -0.745 RESID 85 (V): 1.019 ----- 0.506 0.361 0.326 0.664 RESID 86 (I): 2.098 ----- 1.166 -0.542 -1.965 0.411 RESID 87 (G): 4.755 ----- 2.392 0.975 ----- -0.266 RESID 88 (G): 1.353 ----- 0.978 0.487 ----- -0.466 RESID 89 (F): 1.872 ----- 1.177 -0.888 -0.996 0.066 RESID 90 (A): 0.364 ----- 1.225 2.938 0.054 0.087 RESID 91 (G): -1.602 ----- 0.251 -0.815 ----- -0.955 RESID 92 (T): -0.614 ----- 4.567 1.941 0.050 -0.172 RESID 93 (A): 1.665 ----- ----- 2.249 -2.072 -0.201 RESID 94 (L): -4.473 ----- ----- 1.902 -1.609 -0.267 RESID 95 (G): -5.666 ----- 2.919 1.621 ----- -0.362 RESID 96 (A): -1.778 ----- ----- 1.762 -1.543 -0.652 RESID 97 (W): -0.741 ----- 1.570 -0.490 ----- 0.116 RESID 98 (L): -2.153 ----- 1.286 -0.959 -1.065 -0.032 RESID 99 (G): -2.686 ----- 0.508 -0.108 ----- -1.052 RESID 100 (S): 1.009 ----- -0.584 0.128 -1.448 -0.166 RESID 102 (P): ----- ----- 0.651 -0.577 -1.570 ----- RESID 103 (S): 0.019 ----- -0.548 -0.461 -0.192 -0.187 DATA CS_STAT_INFO N RMS: 2.218 ppm Count: 99 Average Difference: 0.175 +/- 2.223 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 89 Average Difference: 0.008 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 1.542 ppm Count: 93 Average Difference: -0.714 +/- 1.374 ppm DATA CS_STAT_INFO CA RMS: 1.182 ppm Count: 100 Average Difference: -0.157 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 1.171 ppm Count: 80 Average Difference: 0.931 +/- 0.715 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 99 Average Difference: 0.094 +/- 0.384 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.366 109.366 108.877 0.489 RESID 2 (G): C 174.543 174.543 174.981 -0.438 RESID 2 (G): CA 45.695 45.695 45.094 0.601 RESID 2 (G): H 8.271 8.271 8.295 -0.024 RESID 3 (K): N 121.129 121.129 122.936 -1.807 RESID 3 (K): HA 4.132 4.132 3.963 0.169 RESID 3 (K): C 177.234 177.234 177.157 0.077 RESID 3 (K): CA 56.812 56.812 58.511 -1.700 RESID 3 (K): CB 31.846 31.846 32.919 -1.073 RESID 3 (K): H 8.057 8.057 8.314 -0.257 RESID 4 (E): N 120.318 120.318 115.101 5.217 RESID 4 (E): HA 4.155 4.155 4.354 -0.199 RESID 4 (E): C 176.857 176.857 175.885 0.972 RESID 4 (E): CA 56.871 56.871 56.494 0.377 RESID 4 (E): CB 28.388 28.388 30.818 -2.430 RESID 4 (E): H 8.398 8.398 8.009 0.389 RESID 5 (S): N 115.504 115.504 116.762 -1.258 RESID 5 (S): HA 3.843 3.843 4.729 -0.886 RESID 5 (S): C 175.337 175.337 173.125 2.212 RESID 5 (S): CA 58.524 58.524 58.585 -0.061 RESID 5 (S): CB 63.360 63.360 63.843 -0.483 RESID 5 (S): H 8.089 8.089 8.081 0.008 RESID 6 (G): N 110.761 110.761 111.092 -0.331 RESID 6 (G): C 174.581 174.581 172.836 1.745 RESID 6 (G): CA 45.566 45.566 45.682 -0.116 RESID 6 (G): H 8.197 8.197 8.204 -0.007 RESID 7 (W): N 121.800 121.800 121.568 0.232 RESID 7 (W): HA 4.560 4.560 4.851 -0.291 RESID 7 (W): C 176.920 176.920 175.702 1.218 RESID 7 (W): CA 58.081 58.081 57.067 1.014 RESID 7 (W): CB 28.679 28.679 30.841 -2.162 RESID 7 (W): H 8.184 8.184 8.549 -0.365 RESID 8 (D): N 121.132 121.132 120.990 0.142 RESID 8 (D): HA 4.395 4.395 4.506 -0.111 RESID 8 (D): C 176.941 176.941 175.049 1.892 RESID 8 (D): CA 56.244 56.244 55.356 0.888 RESID 8 (D): CB 39.945 39.945 40.242 -0.297 RESID 8 (D): H 8.332 8.332 8.250 0.082 RESID 9 (S): N 116.148 116.148 115.413 0.735 RESID 9 (S): HA 3.861 3.861 4.605 -0.744 RESID 9 (S): CA 60.081 60.081 58.040 2.041 RESID 9 (S): CB 62.255 62.255 64.457 -2.202 RESID 9 (S): H 8.129 8.129 8.616 -0.487 RESID 10 (G): N 110.747 110.747 113.192 -2.445 RESID 10 (G): C 174.682 174.682 175.986 -1.304 RESID 10 (G): CA 46.600 46.600 45.512 1.088 RESID 10 (G): H 8.216 8.216 8.396 -0.180 RESID 11 (R): N 121.405 121.405 120.582 0.823 RESID 11 (R): HA 3.857 3.857 4.288 -0.431 RESID 11 (R): C 178.328 178.328 178.971 -0.643 RESID 11 (R): CA 59.085 59.085 57.829 1.256 RESID 11 (R): CB 29.047 29.047 30.390 -1.343 RESID 11 (R): H 8.158 8.158 8.458 -0.300 RESID 12 (A): N 122.167 122.167 122.668 -0.501 RESID 12 (A): HA 4.100 4.100 4.083 0.017 RESID 12 (A): C 180.129 180.129 179.436 0.693 RESID 12 (A): CA 54.392 54.392 54.712 -0.320 RESID 12 (A): CB 17.414 17.414 18.081 -0.667 RESID 12 (A): H 7.963 7.963 8.371 -0.408 RESID 13 (A): N 122.150 122.150 121.673 0.477 RESID 13 (A): HA 4.037 4.037 4.010 0.027 RESID 13 (A): C 179.095 179.095 179.887 -0.792 RESID 13 (A): CA 54.716 54.716 54.973 -0.257 RESID 13 (A): CB 17.561 17.561 18.136 -0.575 RESID 13 (A): H 7.881 7.881 8.338 -0.457 RESID 14 (V): N 117.107 117.107 118.608 -1.501 RESID 14 (V): HA 3.480 3.480 3.613 -0.133 RESID 14 (V): C 177.586 177.586 178.246 -0.660 RESID 14 (V): CA 66.198 66.198 66.098 0.100 RESID 14 (V): CB 30.520 30.520 30.832 -0.312 RESID 14 (V): H 7.888 7.888 8.135 -0.247 RESID 15 (A): N 121.333 121.333 121.979 -0.646 RESID 15 (A): HA 3.981 3.981 3.977 0.004 RESID 15 (A): C 180.373 180.373 179.351 1.022 RESID 15 (A): CA 55.011 55.011 55.226 -0.215 RESID 15 (A): CB 17.252 17.252 17.849 -0.597 RESID 15 (A): H 8.037 8.037 7.768 0.269 RESID 16 (A): N 121.158 121.158 119.217 1.941 RESID 16 (A): HA 4.146 4.146 4.162 -0.016 RESID 16 (A): C 179.828 179.828 178.770 1.058 RESID 16 (A): CA 54.451 54.451 54.587 -0.136 RESID 16 (A): CB 17.487 17.487 18.469 -0.982 RESID 16 (A): H 7.819 7.819 7.877 -0.058 RESID 17 (V): N 118.417 118.417 116.194 2.223 RESID 17 (V): HA 3.778 3.778 3.884 -0.106 RESID 17 (V): C 178.020 178.020 176.533 1.487 RESID 17 (V): CA 65.578 65.578 64.474 1.104 RESID 17 (V): CB 31.085 31.085 32.121 -1.036 RESID 17 (V): H 7.848 7.848 7.384 0.464 RESID 18 (V): N 119.240 119.240 119.656 -0.416 RESID 18 (V): C 177.719 177.719 176.549 1.170 RESID 18 (V): CA 65.991 65.991 64.932 1.059 RESID 18 (V): CB 30.187 30.187 32.323 -2.136 RESID 18 (V): H 8.377 8.377 7.353 1.024 RESID 19 (G): N 106.009 106.009 106.634 -0.625 RESID 19 (G): C 176.212 176.212 174.556 1.656 RESID 19 (G): CA 46.244 46.244 47.166 -0.922 RESID 19 (G): H 8.122 8.122 7.883 0.239 RESID 20 (G): N 110.216 110.216 112.737 -2.521 RESID 20 (G): C 174.097 174.097 175.367 -1.270 RESID 20 (G): CA 46.334 46.334 44.654 1.681 RESID 20 (G): H 8.039 8.039 7.871 0.168 RESID 21 (V): N 121.188 121.188 121.761 -0.573 RESID 21 (V): C 177.073 177.073 177.132 -0.059 RESID 21 (V): CA 62.574 62.574 65.854 -3.280 RESID 21 (V): CB 30.790 30.790 31.946 -1.156 RESID 21 (V): H 7.983 7.983 7.927 0.056 RESID 23 (A): N 125.091 125.091 121.593 3.498 RESID 23 (A): HA 4.260 4.260 4.088 0.172 RESID 23 (A): C 179.523 179.523 180.022 -0.499 RESID 23 (A): CA 53.683 53.683 55.136 -1.453 RESID 23 (A): CB 16.383 16.383 18.073 -1.690 RESID 23 (A): H 8.036 8.036 7.569 0.467 RESID 24 (V): N 118.793 118.793 116.889 1.904 RESID 24 (V): HA 3.708 3.708 3.801 -0.093 RESID 24 (V): C 177.901 177.901 178.207 -0.306 RESID 24 (V): CA 65.430 65.430 64.923 0.507 RESID 24 (V): CB 31.318 31.318 30.776 0.542 RESID 24 (V): H 8.195 8.195 8.170 0.025 RESID 25 (G): N 108.367 108.367 108.589 -0.222 RESID 25 (G): C 175.424 175.424 176.106 -0.682 RESID 25 (G): CA 47.334 47.334 47.519 -0.185 RESID 25 (G): H 8.651 8.651 8.037 0.614 RESID 26 (T): N 116.448 116.448 119.509 -3.061 RESID 26 (T): C 176.843 176.843 176.932 -0.089 RESID 26 (T): CA 65.962 65.962 67.524 -1.562 RESID 26 (T): CB 68.414 68.414 68.819 -0.404 RESID 26 (T): H 7.975 7.975 8.043 -0.068 RESID 27 (V): N 122.810 122.810 121.761 1.049 RESID 27 (V): HA 3.719 3.719 3.581 0.138 RESID 27 (V): C 177.618 177.618 177.439 0.179 RESID 27 (V): CA 65.726 65.726 66.618 -0.892 RESID 27 (V): CB 30.667 30.667 31.738 -1.071 RESID 27 (V): H 7.559 7.559 8.050 -0.491 RESID 28 (L): N 119.566 119.566 120.155 -0.589 RESID 28 (L): HA 3.953 3.953 3.843 0.110 RESID 28 (L): C 179.666 179.666 178.878 0.788 RESID 28 (L): CA 57.845 57.845 58.292 -0.447 RESID 28 (L): CB 40.166 40.166 41.965 -1.799 RESID 28 (L): H 8.086 8.086 7.773 0.313 RESID 29 (V): N 119.468 119.468 117.468 2.000 RESID 29 (V): HA 3.653 3.653 3.491 0.162 RESID 29 (V): C 178.639 178.639 178.348 0.291 RESID 29 (V): CA 65.473 65.473 66.293 -0.820 RESID 29 (V): CB 30.609 30.609 30.774 -0.165 RESID 29 (V): H 8.066 8.066 8.370 -0.304 RESID 30 (A): N 124.255 124.255 122.481 1.774 RESID 30 (A): HA 4.165 4.165 4.042 0.123 RESID 30 (A): C 180.303 180.303 179.737 0.566 RESID 30 (A): CA 54.834 54.834 55.118 -0.284 RESID 30 (A): CB 17.708 17.708 18.359 -0.651 RESID 30 (A): H 7.688 7.688 7.863 -0.175 RESID 31 (L): N 118.268 118.268 119.458 -1.190 RESID 31 (L): HA 4.141 4.141 4.079 0.062 RESID 31 (L): C 179.271 179.271 179.419 -0.148 RESID 31 (L): CA 57.078 57.078 57.389 -0.311 RESID 31 (L): CB 40.902 40.902 40.757 0.145 RESID 31 (L): H 8.326 8.326 8.002 0.324 RESID 32 (S): N 114.984 114.984 113.741 1.243 RESID 32 (S): HA 3.952 3.952 4.129 -0.177 RESID 32 (S): C 176.284 176.284 174.954 1.330 RESID 32 (S): CA 60.885 60.885 61.027 -0.142 RESID 32 (S): CB 62.410 62.410 63.351 -0.941 RESID 32 (S): H 8.062 8.062 8.144 -0.082 RESID 33 (A): N 124.588 124.588 121.594 2.994 RESID 33 (A): HA 4.225 4.225 4.170 0.055 RESID 33 (A): C 179.033 179.033 176.438 2.595 RESID 33 (A): CA 53.713 53.713 52.586 1.127 RESID 33 (A): CB 17.929 17.929 19.568 -1.639 RESID 33 (A): H 7.813 7.813 7.862 -0.049 RESID 34 (M): N 116.808 116.808 115.166 1.642 RESID 34 (M): HA 4.285 4.285 4.454 -0.169 RESID 34 (M): C 176.807 176.807 175.853 0.954 RESID 34 (M): CA 56.576 56.576 56.262 0.314 RESID 34 (M): CB 32.435 32.435 34.175 -1.740 RESID 34 (M): H 7.691 7.691 8.023 -0.332 RESID 35 (G): N 107.020 107.020 107.755 -0.735 RESID 35 (G): C 174.493 174.493 174.152 0.341 RESID 35 (G): CA 45.065 45.065 45.588 -0.523 RESID 35 (G): H 7.793 7.793 8.432 -0.639 RESID 36 (F): N 120.285 120.285 118.873 1.412 RESID 36 (F): HA 4.507 4.507 4.878 -0.371 RESID 36 (F): C 176.876 176.876 173.887 2.989 RESID 36 (F): CA 58.937 58.937 56.909 2.028 RESID 36 (F): CB 38.178 38.178 39.598 -1.420 RESID 36 (F): H 8.215 8.215 7.666 0.549 RESID 37 (T): N 114.008 114.008 114.213 -0.205 RESID 37 (T): HA 4.080 4.080 4.557 -0.477 RESID 37 (T): C 175.751 175.751 174.109 1.642 RESID 37 (T): CA 64.220 64.220 61.818 2.402 RESID 37 (T): CB 68.514 68.514 70.811 -2.297 RESID 37 (T): H 8.111 8.111 7.515 0.596 RESID 38 (S): N 116.646 116.646 117.723 -1.077 RESID 38 (S): HA 3.918 3.918 4.395 -0.477 RESID 38 (S): C 176.744 176.744 175.528 1.216 RESID 38 (S): CA 59.911 59.911 59.702 0.209 RESID 38 (S): CB 62.624 62.624 63.565 -0.941 RESID 38 (S): H 8.079 8.079 8.686 -0.607 RESID 39 (V): N 121.929 121.929 122.018 -0.089 RESID 39 (V): HA 3.909 3.909 3.822 0.087 RESID 39 (V): C 177.033 177.033 177.604 -0.571 RESID 39 (V): CA 64.988 64.988 66.511 -1.523 RESID 39 (V): CB 30.667 30.667 31.785 -1.118 RESID 39 (V): H 7.985 7.985 7.970 0.015 RESID 40 (G): N 108.633 108.633 107.835 0.798 RESID 40 (G): C 176.038 176.038 176.465 -0.427 RESID 40 (G): CA 46.865 46.865 47.585 -0.720 RESID 40 (G): H 8.267 8.267 8.476 -0.209 RESID 41 (I): N 122.466 122.466 122.942 -0.476 RESID 41 (I): HA 3.871 3.871 3.762 0.109 RESID 41 (I): C 178.363 178.363 177.886 0.477 RESID 41 (I): CA 63.515 63.515 63.818 -0.303 RESID 41 (I): CB 37.238 37.238 37.489 -0.251 RESID 41 (I): H 7.865 7.865 8.008 -0.143 RESID 42 (A): N 125.064 125.064 121.276 3.788 RESID 42 (A): HA 4.099 4.099 3.962 0.137 RESID 42 (A): C 179.385 179.385 179.338 0.047 RESID 42 (A): CA 54.480 54.480 55.194 -0.714 RESID 42 (A): CB 17.487 17.487 18.009 -0.522 RESID 42 (A): H 7.930 7.930 7.840 0.090 RESID 43 (A): N 120.594 120.594 120.569 0.025 RESID 43 (A): HA 3.937 3.937 4.104 -0.167 RESID 43 (A): C 179.088 179.088 179.997 -0.909 RESID 43 (A): CA 55.100 55.100 54.820 0.280 RESID 43 (A): CB 17.635 17.635 18.015 -0.380 RESID 43 (A): H 8.639 8.639 8.162 0.477 RESID 44 (S): N 113.012 113.012 114.516 -1.504 RESID 44 (S): HA 3.966 3.966 4.256 -0.290 RESID 44 (S): C 176.898 176.898 176.890 0.008 RESID 44 (S): CA 61.139 61.139 61.735 -0.596 RESID 44 (S): CB 62.347 62.347 62.975 -0.628 RESID 44 (S): H 8.193 8.193 8.126 0.067 RESID 45 (S): N 118.714 118.714 118.419 0.295 RESID 45 (S): HA 3.975 3.975 4.230 -0.255 RESID 45 (S): C 177.131 177.131 176.687 0.444 RESID 45 (S): CA 61.210 61.210 61.848 -0.638 RESID 45 (S): CB 62.255 62.255 63.101 -0.846 RESID 45 (S): H 7.944 7.944 8.106 -0.162 RESID 46 (I): N 122.912 122.912 118.143 4.769 RESID 46 (I): HA 3.757 3.757 3.840 -0.083 RESID 46 (I): C 177.813 177.813 177.332 0.481 RESID 46 (I): CA 64.191 64.191 64.238 -0.047 RESID 46 (I): CB 36.926 36.926 37.596 -0.670 RESID 46 (I): H 8.028 8.028 8.104 -0.076 RESID 47 (A): N 122.990 122.990 122.392 0.598 RESID 47 (A): HA 3.956 3.956 4.071 -0.115 RESID 47 (A): C 180.294 180.294 178.763 1.531 RESID 47 (A): CA 54.338 54.338 54.002 0.336 RESID 47 (A): CB 17.702 17.702 18.737 -1.035 RESID 47 (A): H 8.333 8.333 7.966 0.367 RESID 48 (A): N 121.988 121.988 122.346 -0.358 RESID 48 (A): HA 4.068 4.068 4.118 -0.050 RESID 48 (A): CA 54.421 54.421 52.525 1.896 RESID 48 (A): CB 17.702 17.702 19.604 -1.902 RESID 48 (A): H 7.879 7.879 7.691 0.188 RESID 49 (K): N 119.094 119.094 117.180 1.914 RESID 49 (K): HA 4.146 4.146 3.975 0.171 RESID 49 (K): C 179.649 179.649 175.582 4.067 RESID 49 (K): CA 57.157 57.157 57.080 0.077 RESID 49 (K): CB 31.330 31.330 31.620 -0.290 RESID 49 (K): H 7.727 7.727 8.015 -0.288 RESID 50 (M): N 120.498 120.498 121.790 -1.292 RESID 50 (M): HA 4.156 4.156 4.370 -0.214 RESID 50 (M): C 177.949 177.949 174.809 3.140 RESID 50 (M): CA 57.136 57.136 56.107 1.029 RESID 50 (M): CB 31.922 31.922 33.058 -1.136 RESID 50 (M): H 8.395 8.395 8.482 -0.087 RESID 51 (M): N 117.689 117.689 121.006 -3.317 RESID 51 (M): HA 4.222 4.222 4.322 -0.100 RESID 51 (M): C 177.674 177.674 174.674 3.000 RESID 51 (M): CA 57.638 57.638 55.672 1.966 RESID 51 (M): CB 31.785 31.785 31.824 -0.039 RESID 51 (M): H 8.234 8.234 8.287 -0.053 RESID 52 (S): N 114.385 114.385 119.331 -4.946 RESID 52 (S): HA 4.001 4.001 4.584 -0.583 RESID 52 (S): C 176.079 176.079 174.584 1.495 RESID 52 (S): CA 59.911 59.911 58.590 1.321 RESID 52 (S): CB 62.624 62.624 63.174 -0.550 RESID 52 (S): H 7.893 7.893 8.364 -0.471 RESID 53 (T): N 117.304 117.304 118.894 -1.590 RESID 53 (T): HA 4.104 4.104 4.602 -0.498 RESID 53 (T): C 175.436 175.436 174.167 1.269 RESID 53 (T): CA 64.220 64.220 61.467 2.753 RESID 53 (T): CB 68.514 68.514 70.576 -2.062 RESID 53 (T): H 7.794 7.794 8.005 -0.211 RESID 54 (A): N 125.382 125.382 127.436 -2.054 RESID 54 (A): HA 4.094 4.094 4.339 -0.245 RESID 54 (A): C 178.328 178.328 176.944 1.384 RESID 54 (A): CA 54.096 54.096 52.633 1.464 RESID 54 (A): CB 17.708 17.708 18.644 -0.936 RESID 54 (A): H 8.204 8.204 8.512 -0.308 RESID 55 (A): N 119.929 119.929 119.806 0.123 RESID 55 (A): HA 4.125 4.125 4.081 0.044 RESID 55 (A): C 179.183 179.183 176.510 2.673 RESID 55 (A): CA 54.037 54.037 52.564 1.473 RESID 55 (A): CB 17.708 17.708 18.526 -0.817 RESID 55 (A): H 7.951 7.951 7.558 0.393 RESID 56 (I): N 117.016 117.016 118.967 -1.951 RESID 56 (I): HA 3.950 3.950 4.374 -0.424 RESID 56 (I): C 177.222 177.222 175.319 1.903 RESID 56 (I): CA 62.184 62.184 61.794 0.390 RESID 56 (I): CB 37.073 37.073 39.739 -2.666 RESID 56 (I): H 7.561 7.561 8.785 -1.224 RESID 57 (A): N 124.191 124.191 123.560 0.631 RESID 57 (A): HA 4.177 4.177 4.492 -0.315 RESID 57 (A): C 178.190 178.190 175.412 2.778 RESID 57 (A): CA 53.536 53.536 52.084 1.452 RESID 57 (A): CB 17.929 17.929 19.328 -1.399 RESID 57 (A): H 7.982 7.982 7.702 0.280 RESID 58 (N): N 116.132 116.132 117.017 -0.885 RESID 58 (N): HA 4.673 4.673 4.906 -0.233 RESID 58 (N): C 176.344 176.344 174.610 1.734 RESID 58 (N): CA 53.477 53.477 53.164 0.313 RESID 58 (N): CB 38.472 38.472 37.824 0.648 RESID 58 (N): H 8.113 8.113 7.757 0.356 RESID 59 (G): N 108.808 108.808 109.291 -0.483 RESID 59 (G): C 174.958 174.958 173.764 1.194 RESID 59 (G): CA 45.655 45.655 46.031 -0.376 RESID 59 (G): H 8.152 8.152 8.574 -0.422 RESID 60 (G): N 108.832 108.832 109.984 -1.152 RESID 60 (G): C 174.631 174.631 173.916 0.715 RESID 60 (G): CA 45.419 45.419 44.923 0.496 RESID 60 (G): H 8.218 8.218 8.429 -0.211 RESID 61 (G): N 108.966 108.966 108.208 0.758 RESID 61 (G): C 174.594 174.594 174.475 0.119 RESID 61 (G): CA 45.360 45.360 45.332 0.028 RESID 61 (G): H 8.175 8.175 8.095 0.080 RESID 62 (V): N 120.209 120.209 120.775 -0.566 RESID 62 (V): HA 4.006 4.006 3.672 0.334 RESID 62 (V): C 176.077 176.077 175.069 1.008 RESID 62 (V): CA 62.390 62.390 62.621 -0.231 RESID 62 (V): CB 31.698 31.698 32.119 -0.421 RESID 62 (V): H 7.882 7.882 8.137 -0.255 RESID 63 (A): N 126.966 126.966 125.154 1.812 RESID 63 (A): HA 4.026 4.026 4.096 -0.070 RESID 63 (A): C 178.064 178.064 176.388 1.676 RESID 63 (A): CA 52.503 52.503 52.381 0.122 RESID 63 (A): CB 18.225 18.225 18.785 -0.560 RESID 63 (A): H 8.237 8.237 8.309 -0.072 RESID 64 (A): N 123.432 123.432 125.824 -2.392 RESID 64 (A): HA 4.015 4.015 4.617 -0.602 RESID 64 (A): C 178.995 178.995 177.542 1.453 RESID 64 (A): CA 54.421 54.421 51.167 3.254 RESID 64 (A): CB 18.003 18.003 20.907 -2.905 RESID 64 (A): H 8.421 8.421 8.086 0.335 RESID 65 (G): N 105.577 105.577 105.640 -0.063 RESID 65 (G): C 176.367 176.367 176.034 0.333 RESID 65 (G): CA 46.244 46.244 45.607 0.637 RESID 65 (G): H 8.448 8.448 8.021 0.427 RESID 66 (S): N 117.656 117.656 117.590 0.066 RESID 66 (S): HA 4.394 4.394 4.295 0.099 RESID 66 (S): C 176.329 176.329 177.028 -0.699 RESID 66 (S): CA 60.236 60.236 60.549 -0.313 RESID 66 (S): CB 62.476 62.476 62.845 -0.369 RESID 66 (S): H 7.899 7.899 8.165 -0.266 RESID 67 (L): N 122.743 122.743 121.779 0.964 RESID 67 (L): HA 4.050 4.050 3.990 0.060 RESID 67 (L): C 178.442 178.442 178.339 0.103 RESID 67 (L): CA 57.520 57.520 57.460 0.060 RESID 67 (L): CB 40.681 40.681 41.804 -1.123 RESID 67 (L): H 7.955 7.955 8.281 -0.326 RESID 68 (V): N 118.400 118.400 118.215 0.185 RESID 68 (V): HA 3.471 3.471 3.450 0.021 RESID 68 (V): C 177.297 177.297 177.599 -0.302 RESID 68 (V): CA 66.670 66.670 66.291 0.379 RESID 68 (V): CB 30.520 30.520 30.957 -0.437 RESID 68 (V): H 8.039 8.039 8.027 0.012 RESID 69 (A): N 121.927 121.927 122.191 -0.264 RESID 69 (A): HA 4.205 4.205 3.983 0.222 RESID 69 (A): C 181.258 181.258 179.448 1.810 RESID 69 (A): CA 54.982 54.982 55.442 -0.460 RESID 69 (A): CB 17.414 17.414 17.769 -0.355 RESID 69 (A): H 7.631 7.631 7.857 -0.226 RESID 70 (I): N 119.782 119.782 119.732 0.050 RESID 70 (I): HA 3.796 3.796 3.686 0.110 RESID 70 (I): C 178.253 178.253 177.967 0.286 RESID 70 (I): CA 64.352 64.352 64.991 -0.639 RESID 70 (I): CB 37.073 37.073 37.750 -0.677 RESID 70 (I): H 7.841 7.841 7.228 0.613 RESID 71 (L): N 120.841 120.841 119.993 0.848 RESID 71 (L): HA 3.937 3.937 3.852 0.085 RESID 71 (L): C 179.234 179.234 178.971 0.263 RESID 71 (L): CA 57.845 57.845 57.965 -0.120 RESID 71 (L): CB 40.019 40.019 40.765 -0.746 RESID 71 (L): H 8.190 8.190 8.321 -0.131 RESID 72 (Q): N 117.558 117.558 118.245 -0.687 RESID 72 (Q): HA 3.969 3.969 3.931 0.038 RESID 72 (Q): C 178.530 178.530 178.876 -0.346 RESID 72 (Q): CA 58.819 58.819 59.301 -0.482 RESID 72 (Q): CB 27.280 27.280 28.660 -1.380 RESID 72 (Q): H 8.489 8.489 8.430 0.059 RESID 73 (S): N 116.103 116.103 115.460 0.643 RESID 73 (S): HA 4.233 4.233 4.189 0.044 RESID 73 (S): C 177.243 177.243 176.986 0.257 RESID 73 (S): CA 61.044 61.044 61.983 -0.939 RESID 73 (S): CB 62.257 62.257 63.201 -0.944 RESID 73 (S): H 7.855 7.855 8.097 -0.242 RESID 74 (V): N 120.362 120.362 121.208 -0.846 RESID 74 (V): C 177.979 177.979 177.748 0.231 RESID 74 (V): CA 65.106 65.106 66.323 -1.217 RESID 74 (V): CB 30.741 30.741 31.171 -0.430 RESID 74 (V): H 8.030 8.030 8.285 -0.255 RESID 75 (G): N 108.223 108.223 106.372 1.851 RESID 75 (G): C 174.913 174.913 175.630 -0.717 RESID 75 (G): CA 46.777 46.777 46.997 -0.220 RESID 75 (G): H 8.369 8.369 7.937 0.432 RESID 76 (A): N 123.550 123.550 124.576 -1.026 RESID 76 (A): HA 4.094 4.094 4.179 -0.085 RESID 76 (A): CA 54.598 54.598 54.616 -0.018 RESID 76 (A): CB 17.623 17.623 18.351 -0.728 RESID 76 (A): H 8.115 8.115 8.066 0.049 RESID 77 (A): N 120.410 120.410 122.556 -2.146 RESID 77 (A): C 178.988 178.988 179.515 -0.527 RESID 77 (A): CA 54.836 54.836 55.103 -0.267 RESID 77 (A): CB 17.510 17.510 17.975 -0.465 RESID 77 (A): H 8.632 8.632 8.172 0.460 RESID 78 (G): N 105.706 105.706 106.933 -1.227 RESID 78 (G): C 175.939 175.939 175.883 0.056 RESID 78 (G): CA 46.118 46.118 46.777 -0.659 RESID 78 (G): H 8.196 8.196 7.941 0.255 RESID 79 (L): N 124.128 124.128 122.264 1.864 RESID 79 (L): CA 57.402 57.402 57.689 -0.287 RESID 79 (L): CB 40.387 40.387 41.977 -1.590 RESID 79 (L): H 8.449 8.449 8.176 0.273 RESID 80 (S): N 116.251 116.251 115.669 0.582 RESID 80 (S): C 179.153 179.153 175.927 3.226 RESID 80 (S): CA 61.023 61.023 62.723 -1.700 RESID 80 (S): CB 62.255 62.255 62.803 -0.548 RESID 80 (S): H 8.120 8.120 8.329 -0.209 RESID 81 (V): N 119.310 119.310 120.925 -1.615 RESID 81 (V): C 177.652 177.652 177.403 0.249 RESID 81 (V): CA 65.076 65.076 65.833 -0.757 RESID 81 (V): CB 31.330 31.330 31.796 -0.466 RESID 81 (V): H 7.955 7.955 7.929 0.026 RESID 82 (T): N 115.535 115.535 116.748 -1.213 RESID 82 (T): C 176.571 176.571 176.590 -0.019 RESID 82 (T): CA 66.434 66.434 67.461 -1.027 RESID 82 (T): CB 67.742 67.742 68.489 -0.747 RESID 82 (T): H 7.888 7.888 8.359 -0.471 RESID 83 (S): N 116.537 116.537 117.881 -1.344 RESID 83 (S): HA 4.040 4.040 3.768 0.272 RESID 83 (S): C 176.761 176.761 176.342 0.419 RESID 83 (S): CA 61.564 61.564 62.080 -0.516 RESID 83 (S): CB 62.009 62.009 62.570 -0.561 RESID 83 (S): H 8.212 8.212 7.930 0.282 RESID 84 (K): N 122.353 122.353 121.318 1.035 RESID 84 (K): HA 4.119 4.119 3.917 0.202 RESID 84 (K): C 172.812 172.812 179.187 -6.375 RESID 84 (K): CA 58.435 58.435 59.592 -1.157 RESID 84 (K): CB 31.477 31.477 32.454 -0.977 RESID 84 (K): H 7.642 7.642 8.294 -0.652 RESID 85 (V): N 119.348 119.348 118.508 0.840 RESID 85 (V): C 177.948 177.948 176.886 1.062 RESID 85 (V): CA 65.389 65.389 65.336 0.053 RESID 85 (V): CB 31.846 31.846 31.743 0.103 RESID 85 (V): H 8.414 8.414 7.706 0.708 RESID 86 (I): N 118.769 118.769 116.974 1.795 RESID 86 (I): C 177.972 177.972 176.521 1.451 RESID 86 (I): CA 63.837 63.837 62.961 0.876 RESID 86 (I): CB 36.632 36.632 38.573 -1.941 RESID 86 (I): H 8.169 8.169 7.727 0.442 RESID 87 (G): N 107.955 107.955 105.453 2.502 RESID 87 (G): C 176.571 176.571 174.241 2.330 RESID 87 (G): CA 46.511 46.511 44.534 1.977 RESID 87 (G): H 8.182 8.182 8.278 -0.096 RESID 88 (G): N 109.117 109.117 114.398 -5.281 RESID 88 (G): C 175.524 175.524 174.148 1.376 RESID 88 (G): CA 45.832 45.832 46.901 -1.069 RESID 88 (G): H 7.953 7.953 8.682 -0.729 RESID 89 (F): N 121.100 121.100 118.352 2.748 RESID 89 (F): C 176.367 176.367 174.746 1.621 RESID 89 (F): CA 56.900 56.900 58.670 -1.770 RESID 89 (F): CB 38.832 38.832 39.910 -1.078 RESID 89 (F): H 8.000 8.000 8.299 -0.299 RESID 90 (A): N 122.834 122.834 122.626 0.208 RESID 90 (A): C 178.348 178.348 178.257 0.091 RESID 90 (A): CA 55.277 55.277 52.203 3.074 RESID 90 (A): CB 17.414 17.414 19.329 -1.915 RESID 90 (A): H 8.322 8.322 8.038 0.284 RESID 91 (G): N 106.688 106.688 109.151 -2.463 RESID 91 (G): C 175.878 175.878 175.348 0.530 RESID 91 (G): CA 45.626 45.626 46.376 -0.750 RESID 91 (G): H 8.000 8.000 8.355 -0.355 RESID 92 (T): N 115.689 115.689 119.680 -3.991 RESID 92 (T): C 178.476 178.476 172.701 5.775 RESID 92 (T): CA 63.364 63.364 63.415 -0.051 RESID 92 (T): CB 69.619 69.619 67.002 2.617 RESID 92 (T): H 7.754 7.754 8.099 -0.345 RESID 93 (A): N 124.835 124.835 128.832 -3.997 RESID 93 (A): CA 54.311 54.311 50.609 3.702 RESID 93 (A): CB 17.679 17.679 21.790 -4.111 RESID 93 (A): H 7.919 7.919 7.754 0.165 RESID 94 (L): N 117.445 117.445 120.096 -2.651 RESID 94 (L): CA 56.782 56.782 56.762 0.020 RESID 94 (L): CB 40.902 40.902 42.294 -1.392 RESID 94 (L): H 8.037 8.037 8.271 -0.234 RESID 95 (G): N 106.296 106.296 113.412 -7.116 RESID 95 (G): C 175.851 175.851 172.707 3.144 RESID 95 (G): CA 46.570 46.570 45.682 0.888 RESID 95 (G): H 7.900 7.900 8.590 -0.690 RESID 96 (A): N 123.872 123.872 123.250 0.622 RESID 96 (A): CA 54.126 54.126 52.294 1.832 RESID 96 (A): CB 17.587 17.587 18.422 -0.835 RESID 96 (A): H 7.804 7.804 8.343 -0.539 RESID 97 (W): N 120.348 120.348 124.565 -4.217 RESID 97 (W): C 176.857 176.857 175.081 1.776 RESID 97 (W): CA 56.900 56.900 57.632 -0.732 RESID 97 (W): H 8.385 8.385 7.986 0.399 RESID 98 (L): N 117.756 117.756 123.041 -5.285 RESID 98 (L): C 177.659 177.659 176.189 1.470 RESID 98 (L): CA 55.103 55.103 55.698 -0.595 RESID 98 (L): CB 41.418 41.418 41.155 0.263 RESID 98 (L): H 7.880 7.880 8.557 -0.677 RESID 99 (G): N 107.285 107.285 110.819 -3.534 RESID 99 (G): C 173.815 173.815 172.387 1.428 RESID 99 (G): CA 44.947 44.947 44.845 0.102 RESID 99 (G): H 7.694 7.694 8.405 -0.711 RESID 100 (S): N 117.139 117.139 115.961 1.178 RESID 100 (S): C 172.179 172.179 173.236 -1.057 RESID 100 (S): CA 56.015 56.015 55.678 0.337 RESID 100 (S): CB 62.771 62.771 63.882 -1.111 RESID 100 (S): H 8.030 8.030 8.341 -0.311 RESID 102 (P): C 177.073 177.073 175.646 1.427 RESID 102 (P): CA 62.199 62.199 63.135 -0.935 RESID 102 (P): CB 31.211 31.211 30.932 0.279 RESID 103 (S): N 117.115 117.115 119.639 -2.524 RESID 103 (S): C 173.898 173.898 173.931 -0.033 RESID 103 (S): CA 57.904 57.904 58.153 -0.249 RESID 103 (S): CB 63.360 63.360 63.929 -0.569 RESID 103 (S): H 8.345 8.345 8.342 0.003 N HA C CA CB H RESID 3 (K): -1.807 0.169 0.077 -1.700 -1.073 -0.257 RESID 4 (E): 5.217 -0.199 0.972 0.377 -2.430 0.389 RESID 5 (S): -1.258 -0.886 2.212 -0.061 -0.483 0.008 RESID 6 (G): -0.331 ----- 1.745 -0.116 ----- -0.007 RESID 7 (W): 0.232 -0.291 1.218 1.014 -2.162 -0.365 RESID 8 (D): 0.142 -0.111 1.892 0.888 -0.297 0.082 RESID 9 (S): 0.735 -0.744 ----- 2.041 -2.202 -0.487 RESID 10 (G): -2.445 ----- -1.304 1.088 ----- -0.180 RESID 11 (R): 0.823 -0.431 -0.643 1.256 -1.343 -0.300 RESID 12 (A): -0.501 0.017 0.693 -0.320 -0.667 -0.408 RESID 13 (A): 0.477 0.027 -0.792 -0.257 -0.575 -0.457 RESID 14 (V): -1.501 -0.133 -0.660 0.100 -0.312 -0.247 RESID 15 (A): -0.646 0.004 1.022 -0.215 -0.597 0.269 RESID 16 (A): 1.941 -0.016 1.058 -0.136 -0.982 -0.058 RESID 17 (V): 2.223 -0.106 1.487 1.104 -1.036 0.464 RESID 18 (V): -0.416 ----- 1.170 1.059 -2.136 1.024 RESID 19 (G): -0.625 ----- 1.656 -0.922 ----- 0.239 RESID 20 (G): -2.521 ----- -1.270 1.681 ----- 0.168 RESID 21 (V): -0.573 ----- -0.059 -3.280 -1.156 0.056 RESID 23 (A): 3.498 0.172 -0.499 -1.453 -1.690 0.467 RESID 24 (V): 1.904 -0.093 -0.306 0.507 0.542 0.025 RESID 25 (G): -0.222 ----- -0.682 -0.185 ----- 0.614 RESID 26 (T): -3.061 ----- -0.089 -1.562 -0.404 -0.068 RESID 27 (V): 1.049 0.138 0.179 -0.892 -1.071 -0.491 RESID 28 (L): -0.589 0.110 0.788 -0.447 -1.799 0.313 RESID 29 (V): 2.000 0.162 0.291 -0.820 -0.165 -0.304 RESID 30 (A): 1.774 0.123 0.566 -0.284 -0.651 -0.175 RESID 31 (L): -1.190 0.062 -0.148 -0.311 0.145 0.324 RESID 32 (S): 1.243 -0.177 1.330 -0.142 -0.941 -0.082 RESID 33 (A): 2.994 0.055 2.595 1.127 -1.639 -0.049 RESID 34 (M): 1.642 -0.169 0.954 0.314 -1.740 -0.332 RESID 35 (G): -0.735 ----- 0.341 -0.523 ----- -0.639 RESID 36 (F): 1.412 -0.371 2.989 2.028 -1.420 0.549 RESID 37 (T): -0.205 -0.477 1.642 2.402 -2.297 0.596 RESID 38 (S): -1.077 -0.477 1.216 0.209 -0.941 -0.607 RESID 39 (V): -0.089 0.087 -0.571 -1.523 -1.118 0.015 RESID 40 (G): 0.798 ----- -0.427 -0.720 ----- -0.209 RESID 41 (I): -0.476 0.109 0.477 -0.303 -0.251 -0.143 RESID 42 (A): 3.788 0.137 0.047 -0.714 -0.522 0.090 RESID 43 (A): 0.025 -0.167 -0.909 0.280 -0.380 0.477 RESID 44 (S): -1.504 -0.290 0.008 -0.596 -0.628 0.067 RESID 45 (S): 0.295 -0.255 0.444 -0.638 -0.846 -0.162 RESID 46 (I): 4.769 -0.083 0.481 -0.047 -0.670 -0.076 RESID 47 (A): 0.598 -0.115 1.531 0.336 -1.035 0.367 RESID 48 (A): -0.358 -0.050 ----- 1.896 -1.902 0.188 RESID 49 (K): 1.914 0.171 4.067 0.077 -0.290 -0.288 RESID 50 (M): -1.292 -0.214 3.140 1.029 -1.136 -0.087 RESID 51 (M): -3.317 -0.100 3.000 1.966 -0.039 -0.053 RESID 52 (S): -4.946 -0.583 1.495 1.321 -0.550 -0.471 RESID 53 (T): -1.590 -0.498 1.269 2.753 -2.062 -0.211 RESID 54 (A): -2.054 -0.245 1.384 1.464 -0.936 -0.308 RESID 55 (A): 0.123 0.044 2.673 1.473 -0.817 0.393 RESID 56 (I): -1.951 -0.424 1.903 0.390 -2.666 -1.224 RESID 57 (A): 0.631 -0.315 2.778 1.452 -1.399 0.280 RESID 58 (N): -0.885 -0.233 1.734 0.313 0.648 0.356 RESID 59 (G): -0.483 ----- 1.194 -0.376 ----- -0.422 RESID 60 (G): -1.152 ----- 0.715 0.496 ----- -0.211 RESID 61 (G): 0.758 ----- 0.119 0.028 ----- 0.080 RESID 62 (V): -0.566 0.334 1.008 -0.231 -0.421 -0.255 RESID 63 (A): 1.812 -0.070 1.676 0.122 -0.560 -0.072 RESID 64 (A): -2.392 -0.602 1.453 3.254 -2.905 0.335 RESID 65 (G): -0.063 ----- 0.333 0.637 ----- 0.427 RESID 66 (S): 0.066 0.099 -0.699 -0.313 -0.369 -0.266 RESID 67 (L): 0.964 0.060 0.103 0.060 -1.123 -0.326 RESID 68 (V): 0.185 0.021 -0.302 0.379 -0.437 0.012 RESID 69 (A): -0.264 0.222 1.810 -0.460 -0.355 -0.226 RESID 70 (I): 0.050 0.110 0.286 -0.639 -0.677 0.613 RESID 71 (L): 0.848 0.085 0.263 -0.120 -0.746 -0.131 RESID 72 (Q): -0.687 0.038 -0.346 -0.482 -1.380 0.059 RESID 73 (S): 0.643 0.044 0.257 -0.939 -0.944 -0.242 RESID 74 (V): -0.846 ----- 0.231 -1.217 -0.430 -0.255 RESID 75 (G): 1.851 ----- -0.717 -0.220 ----- 0.432 RESID 76 (A): -1.026 -0.085 ----- -0.018 -0.728 0.049 RESID 77 (A): -2.146 ----- -0.527 -0.267 -0.465 0.460 RESID 78 (G): -1.227 ----- 0.056 -0.659 ----- 0.255 RESID 79 (L): 1.864 ----- ----- -0.287 -1.590 0.273 RESID 80 (S): 0.582 ----- 3.226 -1.700 -0.548 -0.209 RESID 81 (V): -1.615 ----- 0.249 -0.757 -0.466 0.026 RESID 82 (T): -1.213 ----- -0.019 -1.027 -0.747 -0.471 RESID 83 (S): -1.344 0.272 0.419 -0.516 -0.561 0.282 RESID 84 (K): 1.035 0.202 -6.375 -1.157 -0.977 -0.652 RESID 85 (V): 0.840 ----- 1.062 0.053 0.103 0.708 RESID 86 (I): 1.795 ----- 1.451 0.876 -1.941 0.442 RESID 87 (G): 2.502 ----- 2.330 1.977 ----- -0.096 RESID 88 (G): -5.281 ----- 1.376 -1.069 ----- -0.729 RESID 89 (F): 2.748 ----- 1.621 -1.770 -1.078 -0.299 RESID 90 (A): 0.208 ----- 0.091 3.074 -1.915 0.284 RESID 91 (G): -2.463 ----- 0.530 -0.750 ----- -0.355 RESID 92 (T): -3.991 ----- 5.775 -0.051 2.617 -0.345 RESID 93 (A): -3.997 ----- ----- 3.702 -4.111 0.165 RESID 94 (L): -2.651 ----- ----- 0.020 -1.392 -0.234 RESID 95 (G): -7.116 ----- 3.144 0.888 ----- -0.690 RESID 96 (A): 0.622 ----- ----- 1.832 -0.835 -0.539 RESID 97 (W): -4.217 ----- 1.776 -0.732 ----- 0.399 RESID 98 (L): -5.285 ----- 1.470 -0.595 0.263 -0.677 RESID 99 (G): -3.534 ----- 1.428 0.102 ----- -0.711 RESID 100 (S): 1.178 ----- -1.057 0.337 -1.111 -0.311 RESID 102 (P): ----- ----- 1.427 -0.935 0.279 ----- RESID 103 (S): -2.524 ----- -0.033 -0.249 -0.569 0.003 DATA CS_STAT_INFO N RMS: 2.128 ppm Count: 99 Average Difference: 0.313 +/- 2.115 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 89 Average Difference: 0.058 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 1.643 ppm Count: 93 Average Difference: -0.780 +/- 1.454 ppm DATA CS_STAT_INFO CA RMS: 1.170 ppm Count: 100 Average Difference: -0.147 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 1.288 ppm Count: 80 Average Difference: 0.928 +/- 0.899 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 99 Average Difference: 0.044 +/- 0.382 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.366 109.366 112.713 -3.347 RESID 2 (G): C 174.543 174.543 173.413 1.130 RESID 2 (G): CA 45.695 45.695 45.624 0.071 RESID 2 (G): H 8.271 8.271 8.656 -0.385 RESID 3 (K): N 121.129 121.129 122.011 -0.882 RESID 3 (K): HA 4.132 4.132 4.549 -0.417 RESID 3 (K): C 177.234 177.234 175.336 1.898 RESID 3 (K): CA 56.812 56.812 55.613 1.199 RESID 3 (K): CB 31.846 31.846 33.841 -1.995 RESID 3 (K): H 8.057 8.057 8.104 -0.047 RESID 4 (E): N 120.318 120.318 122.730 -2.412 RESID 4 (E): HA 4.155 4.155 4.209 -0.054 RESID 4 (E): C 176.857 176.857 176.359 0.498 RESID 4 (E): CA 56.871 56.871 57.184 -0.313 RESID 4 (E): CB 28.388 28.388 29.552 -1.164 RESID 4 (E): H 8.398 8.398 8.534 -0.136 RESID 5 (S): N 115.504 115.504 119.378 -3.874 RESID 5 (S): HA 3.843 3.843 4.294 -0.451 RESID 5 (S): C 175.337 175.337 174.967 0.370 RESID 5 (S): CA 58.524 58.524 58.432 0.092 RESID 5 (S): CB 63.360 63.360 63.143 0.217 RESID 5 (S): H 8.089 8.089 8.851 -0.762 RESID 6 (G): N 110.761 110.761 114.960 -4.199 RESID 6 (G): C 174.581 174.581 174.389 0.192 RESID 6 (G): CA 45.566 45.566 45.159 0.407 RESID 6 (G): H 8.197 8.197 8.828 -0.631 RESID 7 (W): N 121.800 121.800 122.781 -0.981 RESID 7 (W): HA 4.560 4.560 4.326 0.234 RESID 7 (W): C 176.920 176.920 174.820 2.100 RESID 7 (W): CA 58.081 58.081 57.451 0.630 RESID 7 (W): CB 28.679 28.679 28.588 0.091 RESID 7 (W): H 8.184 8.184 8.082 0.102 RESID 8 (D): N 121.132 121.132 122.024 -0.892 RESID 8 (D): HA 4.395 4.395 4.413 -0.018 RESID 8 (D): C 176.941 176.941 175.646 1.295 RESID 8 (D): CA 56.244 56.244 54.704 1.540 RESID 8 (D): CB 39.945 39.945 41.007 -1.062 RESID 8 (D): H 8.332 8.332 8.170 0.162 RESID 9 (S): N 116.148 116.148 117.272 -1.124 RESID 9 (S): HA 3.861 3.861 4.271 -0.410 RESID 9 (S): CA 60.081 60.081 59.122 0.959 RESID 9 (S): CB 62.255 62.255 63.995 -1.740 RESID 9 (S): H 8.129 8.129 8.300 -0.171 RESID 10 (G): N 110.747 110.747 110.948 -0.201 RESID 10 (G): C 174.682 174.682 175.954 -1.272 RESID 10 (G): CA 46.600 46.600 45.785 0.815 RESID 10 (G): H 8.216 8.216 8.451 -0.235 RESID 11 (R): N 121.405 121.405 120.329 1.076 RESID 11 (R): HA 3.857 3.857 4.225 -0.368 RESID 11 (R): C 178.328 178.328 179.107 -0.779 RESID 11 (R): CA 59.085 59.085 58.290 0.795 RESID 11 (R): CB 29.047 29.047 30.183 -1.136 RESID 11 (R): H 8.158 8.158 8.528 -0.370 RESID 12 (A): N 122.167 122.167 122.904 -0.737 RESID 12 (A): HA 4.100 4.100 4.086 0.014 RESID 12 (A): C 180.129 180.129 179.535 0.594 RESID 12 (A): CA 54.392 54.392 54.764 -0.372 RESID 12 (A): CB 17.414 17.414 18.057 -0.643 RESID 12 (A): H 7.963 7.963 8.339 -0.376 RESID 13 (A): N 122.150 122.150 121.446 0.704 RESID 13 (A): HA 4.037 4.037 3.917 0.119 RESID 13 (A): C 179.095 179.095 179.728 -0.633 RESID 13 (A): CA 54.716 54.716 55.032 -0.316 RESID 13 (A): CB 17.561 17.561 18.124 -0.563 RESID 13 (A): H 7.881 7.881 8.275 -0.394 RESID 14 (V): N 117.107 117.107 118.593 -1.486 RESID 14 (V): HA 3.480 3.480 3.599 -0.119 RESID 14 (V): C 177.586 177.586 178.271 -0.685 RESID 14 (V): CA 66.198 66.198 65.855 0.343 RESID 14 (V): CB 30.520 30.520 30.708 -0.188 RESID 14 (V): H 7.888 7.888 8.125 -0.237 RESID 15 (A): N 121.333 121.333 121.979 -0.646 RESID 15 (A): HA 3.981 3.981 3.974 0.007 RESID 15 (A): C 180.373 180.373 179.387 0.986 RESID 15 (A): CA 55.011 55.011 55.225 -0.214 RESID 15 (A): CB 17.252 17.252 17.846 -0.594 RESID 15 (A): H 8.037 8.037 7.700 0.337 RESID 16 (A): N 121.158 121.158 120.526 0.632 RESID 16 (A): HA 4.146 4.146 4.170 -0.024 RESID 16 (A): C 179.828 179.828 179.079 0.749 RESID 16 (A): CA 54.451 54.451 54.800 -0.349 RESID 16 (A): CB 17.487 17.487 18.369 -0.882 RESID 16 (A): H 7.819 7.819 7.808 0.011 RESID 17 (V): N 118.417 118.417 115.950 2.467 RESID 17 (V): HA 3.778 3.778 3.933 -0.155 RESID 17 (V): C 178.020 178.020 176.666 1.354 RESID 17 (V): CA 65.578 65.578 63.924 1.654 RESID 17 (V): CB 31.085 31.085 31.592 -0.507 RESID 17 (V): H 7.848 7.848 7.834 0.014 RESID 18 (V): N 119.240 119.240 119.226 0.014 RESID 18 (V): C 177.719 177.719 176.776 0.943 RESID 18 (V): CA 65.991 65.991 63.686 2.305 RESID 18 (V): CB 30.187 30.187 32.300 -2.114 RESID 18 (V): H 8.377 8.377 7.454 0.923 RESID 19 (G): N 106.009 106.009 106.627 -0.618 RESID 19 (G): C 176.212 176.212 174.434 1.778 RESID 19 (G): CA 46.244 46.244 46.579 -0.335 RESID 19 (G): H 8.122 8.122 7.953 0.169 RESID 20 (G): N 110.216 110.216 111.854 -1.638 RESID 20 (G): C 174.097 174.097 175.387 -1.290 RESID 20 (G): CA 46.334 46.334 44.625 1.709 RESID 20 (G): H 8.039 8.039 7.967 0.072 RESID 21 (V): N 121.188 121.188 118.735 2.453 RESID 21 (V): C 177.073 177.073 177.170 -0.097 RESID 21 (V): CA 62.574 62.574 65.440 -2.866 RESID 21 (V): CB 30.790 30.790 31.306 -0.516 RESID 21 (V): H 7.983 7.983 7.959 0.024 RESID 23 (A): N 125.091 125.091 120.829 4.262 RESID 23 (A): HA 4.260 4.260 4.098 0.162 RESID 23 (A): C 179.523 179.523 180.027 -0.504 RESID 23 (A): CA 53.683 53.683 55.058 -1.375 RESID 23 (A): CB 16.383 16.383 18.006 -1.623 RESID 23 (A): H 8.036 8.036 8.217 -0.181 RESID 24 (V): N 118.793 118.793 117.905 0.888 RESID 24 (V): HA 3.708 3.708 3.626 0.082 RESID 24 (V): C 177.901 177.901 178.211 -0.310 RESID 24 (V): CA 65.430 65.430 66.787 -1.357 RESID 24 (V): CB 31.318 31.318 31.476 -0.158 RESID 24 (V): H 8.195 8.195 8.087 0.108 RESID 25 (G): N 108.367 108.367 107.952 0.415 RESID 25 (G): C 175.424 175.424 175.999 -0.575 RESID 25 (G): CA 47.334 47.334 47.518 -0.184 RESID 25 (G): H 8.651 8.651 8.353 0.298 RESID 26 (T): N 116.448 116.448 119.379 -2.931 RESID 26 (T): C 176.843 176.843 177.053 -0.210 RESID 26 (T): CA 65.962 65.962 66.382 -0.420 RESID 26 (T): CB 68.414 68.414 68.582 -0.167 RESID 26 (T): H 7.975 7.975 8.308 -0.333 RESID 27 (V): N 122.810 122.810 120.663 2.147 RESID 27 (V): HA 3.719 3.719 3.723 -0.004 RESID 27 (V): C 177.618 177.618 177.750 -0.132 RESID 27 (V): CA 65.726 65.726 66.058 -0.332 RESID 27 (V): CB 30.667 30.667 30.748 -0.081 RESID 27 (V): H 7.559 7.559 8.062 -0.503 RESID 28 (L): N 119.566 119.566 120.546 -0.980 RESID 28 (L): HA 3.953 3.953 3.965 -0.012 RESID 28 (L): C 179.666 179.666 179.323 0.343 RESID 28 (L): CA 57.845 57.845 58.176 -0.331 RESID 28 (L): CB 40.166 40.166 40.605 -0.439 RESID 28 (L): H 8.086 8.086 7.923 0.163 RESID 29 (V): N 119.468 119.468 119.268 0.200 RESID 29 (V): HA 3.653 3.653 3.678 -0.025 RESID 29 (V): C 178.639 178.639 178.384 0.255 RESID 29 (V): CA 65.473 65.473 66.846 -1.373 RESID 29 (V): CB 30.609 30.609 31.143 -0.534 RESID 29 (V): H 8.066 8.066 8.272 -0.206 RESID 30 (A): N 124.255 124.255 122.870 1.385 RESID 30 (A): HA 4.165 4.165 4.089 0.076 RESID 30 (A): C 180.303 180.303 180.126 0.177 RESID 30 (A): CA 54.834 54.834 55.313 -0.479 RESID 30 (A): CB 17.708 17.708 18.147 -0.439 RESID 30 (A): H 7.688 7.688 8.041 -0.353 RESID 31 (L): N 118.268 118.268 119.168 -0.900 RESID 31 (L): HA 4.141 4.141 4.103 0.038 RESID 31 (L): C 179.271 179.271 178.685 0.586 RESID 31 (L): CA 57.078 57.078 57.542 -0.464 RESID 31 (L): CB 40.902 40.902 41.345 -0.443 RESID 31 (L): H 8.326 8.326 8.083 0.243 RESID 32 (S): N 114.984 114.984 114.308 0.676 RESID 32 (S): HA 3.952 3.952 4.088 -0.136 RESID 32 (S): C 176.284 176.284 176.753 -0.469 RESID 32 (S): CA 60.885 60.885 61.209 -0.324 RESID 32 (S): CB 62.410 62.410 63.098 -0.688 RESID 32 (S): H 8.062 8.062 8.197 -0.135 RESID 33 (A): N 124.588 124.588 124.817 -0.229 RESID 33 (A): HA 4.225 4.225 3.994 0.231 RESID 33 (A): C 179.033 179.033 179.475 -0.442 RESID 33 (A): CA 53.713 53.713 54.604 -0.891 RESID 33 (A): CB 17.929 17.929 18.515 -0.586 RESID 33 (A): H 7.813 7.813 8.368 -0.555 RESID 34 (M): N 116.808 116.808 117.365 -0.557 RESID 34 (M): HA 4.285 4.285 4.397 -0.112 RESID 34 (M): C 176.807 176.807 175.453 1.354 RESID 34 (M): CA 56.576 56.576 54.744 1.832 RESID 34 (M): CB 32.435 32.435 31.059 1.376 RESID 34 (M): H 7.691 7.691 7.799 -0.108 RESID 35 (G): N 107.020 107.020 108.555 -1.535 RESID 35 (G): C 174.493 174.493 173.894 0.599 RESID 35 (G): CA 45.065 45.065 45.710 -0.645 RESID 35 (G): H 7.793 7.793 7.873 -0.080 RESID 36 (F): N 120.285 120.285 121.160 -0.875 RESID 36 (F): HA 4.507 4.507 4.606 -0.099 RESID 36 (F): C 176.876 176.876 174.281 2.595 RESID 36 (F): CA 58.937 58.937 58.388 0.549 RESID 36 (F): CB 38.178 38.178 40.044 -1.865 RESID 36 (F): H 8.215 8.215 8.015 0.200 RESID 37 (T): N 114.008 114.008 114.990 -0.982 RESID 37 (T): HA 4.080 4.080 4.072 0.008 RESID 37 (T): C 175.751 175.751 173.955 1.796 RESID 37 (T): CA 64.220 64.220 63.434 0.785 RESID 37 (T): CB 68.514 68.514 69.157 -0.643 RESID 37 (T): H 8.111 8.111 7.946 0.165 RESID 38 (S): N 116.646 116.646 116.292 0.354 RESID 38 (S): HA 3.918 3.918 4.659 -0.741 RESID 38 (S): C 176.744 176.744 174.513 2.231 RESID 38 (S): CA 59.911 59.911 58.884 1.027 RESID 38 (S): CB 62.624 62.624 64.762 -2.138 RESID 38 (S): H 8.079 8.079 8.425 -0.346 RESID 39 (V): N 121.929 121.929 119.977 1.952 RESID 39 (V): HA 3.909 3.909 3.694 0.215 RESID 39 (V): C 177.033 177.033 176.747 0.286 RESID 39 (V): CA 64.988 64.988 64.175 0.813 RESID 39 (V): CB 30.667 30.667 30.637 0.030 RESID 39 (V): H 7.985 7.985 7.974 0.011 RESID 40 (G): N 108.633 108.633 107.152 1.481 RESID 40 (G): C 176.038 176.038 176.324 -0.286 RESID 40 (G): CA 46.865 46.865 47.630 -0.765 RESID 40 (G): H 8.267 8.267 8.668 -0.401 RESID 41 (I): N 122.466 122.466 122.360 0.106 RESID 41 (I): HA 3.871 3.871 3.587 0.284 RESID 41 (I): C 178.363 178.363 177.780 0.583 RESID 41 (I): CA 63.515 63.515 64.761 -1.246 RESID 41 (I): CB 37.238 37.238 37.730 -0.492 RESID 41 (I): H 7.865 7.865 7.708 0.157 RESID 42 (A): N 125.064 125.064 121.966 3.098 RESID 42 (A): HA 4.099 4.099 3.906 0.193 RESID 42 (A): C 179.385 179.385 179.112 0.273 RESID 42 (A): CA 54.480 54.480 55.055 -0.575 RESID 42 (A): CB 17.487 17.487 18.069 -0.582 RESID 42 (A): H 7.930 7.930 7.898 0.032 RESID 43 (A): N 120.594 120.594 120.209 0.385 RESID 43 (A): HA 3.937 3.937 4.020 -0.083 RESID 43 (A): C 179.088 179.088 179.892 -0.804 RESID 43 (A): CA 55.100 55.100 54.861 0.239 RESID 43 (A): CB 17.635 17.635 18.011 -0.376 RESID 43 (A): H 8.639 8.639 8.171 0.468 RESID 44 (S): N 113.012 113.012 115.137 -2.125 RESID 44 (S): HA 3.966 3.966 4.194 -0.228 RESID 44 (S): C 176.898 176.898 176.578 0.320 RESID 44 (S): CA 61.139 61.139 62.269 -1.130 RESID 44 (S): CB 62.347 62.347 63.106 -0.759 RESID 44 (S): H 8.193 8.193 8.195 -0.002 RESID 45 (S): N 118.714 118.714 117.685 1.029 RESID 45 (S): HA 3.975 3.975 4.159 -0.184 RESID 45 (S): C 177.131 177.131 176.624 0.507 RESID 45 (S): CA 61.210 61.210 61.570 -0.360 RESID 45 (S): CB 62.255 62.255 62.832 -0.577 RESID 45 (S): H 7.944 7.944 8.106 -0.162 RESID 46 (I): N 122.912 122.912 120.811 2.101 RESID 46 (I): HA 3.757 3.757 3.793 -0.036 RESID 46 (I): C 177.813 177.813 177.743 0.070 RESID 46 (I): CA 64.191 64.191 63.663 0.528 RESID 46 (I): CB 36.926 36.926 37.024 -0.098 RESID 46 (I): H 8.028 8.028 8.040 -0.012 RESID 47 (A): N 122.990 122.990 122.826 0.164 RESID 47 (A): HA 3.956 3.956 3.976 -0.020 RESID 47 (A): C 180.294 180.294 179.186 1.108 RESID 47 (A): CA 54.338 54.338 54.364 -0.026 RESID 47 (A): CB 17.702 17.702 18.729 -1.027 RESID 47 (A): H 8.333 8.333 7.902 0.431 RESID 48 (A): N 121.988 121.988 122.028 -0.040 RESID 48 (A): HA 4.068 4.068 3.920 0.148 RESID 48 (A): CA 54.421 54.421 53.414 1.007 RESID 48 (A): CB 17.702 17.702 19.052 -1.350 RESID 48 (A): H 7.879 7.879 8.143 -0.264 RESID 49 (K): N 119.094 119.094 116.335 2.759 RESID 49 (K): HA 4.146 4.146 3.912 0.234 RESID 49 (K): C 179.649 179.649 175.340 4.309 RESID 49 (K): CA 57.157 57.157 56.976 0.181 RESID 49 (K): CB 31.330 31.330 30.683 0.647 RESID 49 (K): H 7.727 7.727 7.855 -0.128 RESID 50 (M): N 120.498 120.498 119.304 1.194 RESID 50 (M): HA 4.156 4.156 4.599 -0.443 RESID 50 (M): C 177.949 177.949 175.220 2.729 RESID 50 (M): CA 57.136 57.136 54.602 2.534 RESID 50 (M): CB 31.922 31.922 35.528 -3.606 RESID 50 (M): H 8.395 8.395 8.209 0.186 RESID 51 (M): N 117.689 117.689 122.939 -5.250 RESID 51 (M): HA 4.222 4.222 4.570 -0.348 RESID 51 (M): C 177.674 177.674 175.586 2.088 RESID 51 (M): CA 57.638 57.638 55.352 2.286 RESID 51 (M): CB 31.785 31.785 30.854 0.931 RESID 51 (M): H 8.234 8.234 8.644 -0.410 RESID 52 (S): N 114.385 114.385 118.986 -4.601 RESID 52 (S): HA 4.001 4.001 4.436 -0.435 RESID 52 (S): C 176.079 176.079 174.893 1.186 RESID 52 (S): CA 59.911 59.911 59.639 0.272 RESID 52 (S): CB 62.624 62.624 63.807 -1.183 RESID 52 (S): H 7.893 7.893 8.339 -0.446 RESID 53 (T): N 117.304 117.304 119.247 -1.943 RESID 53 (T): HA 4.104 4.104 4.240 -0.136 RESID 53 (T): C 175.436 175.436 173.895 1.541 RESID 53 (T): CA 64.220 64.220 63.315 0.905 RESID 53 (T): CB 68.514 68.514 68.814 -0.299 RESID 53 (T): H 7.794 7.794 8.072 -0.278 RESID 54 (A): N 125.382 125.382 131.322 -5.940 RESID 54 (A): HA 4.094 4.094 4.243 -0.149 RESID 54 (A): C 178.328 178.328 176.375 1.953 RESID 54 (A): CA 54.096 54.096 51.978 2.118 RESID 54 (A): CB 17.708 17.708 17.744 -0.036 RESID 54 (A): H 8.204 8.204 8.719 -0.515 RESID 55 (A): N 119.929 119.929 126.868 -6.939 RESID 55 (A): HA 4.125 4.125 4.662 -0.537 RESID 55 (A): C 179.183 179.183 176.645 2.538 RESID 55 (A): CA 54.037 54.037 52.007 2.030 RESID 55 (A): CB 17.708 17.708 19.710 -2.002 RESID 55 (A): H 7.951 7.951 8.003 -0.052 RESID 56 (I): N 117.016 117.016 122.097 -5.081 RESID 56 (I): HA 3.950 3.950 4.162 -0.212 RESID 56 (I): C 177.222 177.222 175.265 1.957 RESID 56 (I): CA 62.184 62.184 61.462 0.722 RESID 56 (I): CB 37.073 37.073 36.827 0.246 RESID 56 (I): H 7.561 7.561 8.354 -0.793 RESID 57 (A): N 124.191 124.191 130.245 -6.054 RESID 57 (A): HA 4.177 4.177 4.366 -0.189 RESID 57 (A): C 178.190 178.190 176.275 1.915 RESID 57 (A): CA 53.536 53.536 52.229 1.307 RESID 57 (A): CB 17.929 17.929 19.881 -1.952 RESID 57 (A): H 7.982 7.982 8.101 -0.119 RESID 58 (N): N 116.132 116.132 120.308 -4.176 RESID 58 (N): HA 4.673 4.673 4.490 0.183 RESID 58 (N): C 176.344 176.344 173.974 2.370 RESID 58 (N): CA 53.477 53.477 53.360 0.117 RESID 58 (N): CB 38.472 38.472 38.437 0.035 RESID 58 (N): H 8.113 8.113 8.673 -0.560 RESID 59 (G): N 108.808 108.808 109.431 -0.623 RESID 59 (G): C 174.958 174.958 172.782 2.176 RESID 59 (G): CA 45.655 45.655 44.987 0.668 RESID 59 (G): H 8.152 8.152 8.008 0.144 RESID 60 (G): N 108.832 108.832 109.702 -0.870 RESID 60 (G): C 174.631 174.631 174.517 0.114 RESID 60 (G): CA 45.419 45.419 45.761 -0.342 RESID 60 (G): H 8.218 8.218 8.655 -0.437 RESID 61 (G): N 108.966 108.966 112.968 -4.002 RESID 61 (G): C 174.594 174.594 174.193 0.401 RESID 61 (G): CA 45.360 45.360 44.438 0.922 RESID 61 (G): H 8.175 8.175 7.939 0.236 RESID 62 (V): N 120.209 120.209 118.846 1.363 RESID 62 (V): HA 4.006 4.006 4.035 -0.029 RESID 62 (V): C 176.077 176.077 176.403 -0.326 RESID 62 (V): CA 62.390 62.390 61.881 0.509 RESID 62 (V): CB 31.698 31.698 32.211 -0.513 RESID 62 (V): H 7.882 7.882 8.121 -0.239 RESID 63 (A): N 126.966 126.966 121.965 5.001 RESID 63 (A): HA 4.026 4.026 4.056 -0.030 RESID 63 (A): C 178.064 178.064 175.961 2.103 RESID 63 (A): CA 52.503 52.503 52.816 -0.313 RESID 63 (A): CB 18.225 18.225 17.935 0.290 RESID 63 (A): H 8.237 8.237 8.325 -0.088 RESID 64 (A): N 123.432 123.432 125.016 -1.584 RESID 64 (A): HA 4.015 4.015 4.500 -0.485 RESID 64 (A): C 178.995 178.995 176.579 2.416 RESID 64 (A): CA 54.421 54.421 52.222 2.199 RESID 64 (A): CB 18.003 18.003 20.406 -2.403 RESID 64 (A): H 8.421 8.421 8.256 0.165 RESID 65 (G): N 105.577 105.577 111.202 -5.625 RESID 65 (G): C 176.367 176.367 174.501 1.866 RESID 65 (G): CA 46.244 46.244 44.979 1.265 RESID 65 (G): H 8.448 8.448 7.691 0.757 RESID 66 (S): N 117.656 117.656 116.617 1.039 RESID 66 (S): HA 4.394 4.394 4.250 0.144 RESID 66 (S): C 176.329 176.329 176.324 0.005 RESID 66 (S): CA 60.236 60.236 60.503 -0.267 RESID 66 (S): CB 62.476 62.476 63.160 -0.684 RESID 66 (S): H 7.899 7.899 8.692 -0.793 RESID 67 (L): N 122.743 122.743 121.206 1.537 RESID 67 (L): HA 4.050 4.050 3.985 0.065 RESID 67 (L): C 178.442 178.442 178.489 -0.047 RESID 67 (L): CA 57.520 57.520 58.200 -0.680 RESID 67 (L): CB 40.681 40.681 41.845 -1.164 RESID 67 (L): H 7.955 7.955 8.035 -0.080 RESID 68 (V): N 118.400 118.400 117.784 0.616 RESID 68 (V): HA 3.471 3.471 3.540 -0.069 RESID 68 (V): C 177.297 177.297 177.409 -0.112 RESID 68 (V): CA 66.670 66.670 65.436 1.234 RESID 68 (V): CB 30.520 30.520 30.092 0.428 RESID 68 (V): H 8.039 8.039 8.275 -0.236 RESID 69 (A): N 121.927 121.927 123.040 -1.113 RESID 69 (A): HA 4.205 4.205 3.960 0.245 RESID 69 (A): C 181.258 181.258 179.469 1.789 RESID 69 (A): CA 54.982 54.982 55.338 -0.356 RESID 69 (A): CB 17.414 17.414 18.346 -0.932 RESID 69 (A): H 7.631 7.631 8.231 -0.600 RESID 70 (I): N 119.782 119.782 117.435 2.347 RESID 70 (I): HA 3.796 3.796 3.908 -0.112 RESID 70 (I): C 178.253 178.253 177.681 0.572 RESID 70 (I): CA 64.352 64.352 63.261 1.091 RESID 70 (I): CB 37.073 37.073 37.704 -0.631 RESID 70 (I): H 7.841 7.841 7.702 0.139 RESID 71 (L): N 120.841 120.841 122.418 -1.577 RESID 71 (L): HA 3.937 3.937 3.796 0.141 RESID 71 (L): C 179.234 179.234 178.606 0.628 RESID 71 (L): CA 57.845 57.845 58.867 -1.022 RESID 71 (L): CB 40.019 40.019 41.681 -1.661 RESID 71 (L): H 8.190 8.190 8.326 -0.136 RESID 72 (Q): N 117.558 117.558 117.000 0.558 RESID 72 (Q): HA 3.969 3.969 3.977 -0.008 RESID 72 (Q): C 178.530 178.530 178.605 -0.075 RESID 72 (Q): CA 58.819 58.819 58.886 -0.067 RESID 72 (Q): CB 27.280 27.280 28.786 -1.506 RESID 72 (Q): H 8.489 8.489 8.187 0.302 RESID 73 (S): N 116.103 116.103 115.737 0.366 RESID 73 (S): HA 4.233 4.233 4.082 0.151 RESID 73 (S): C 177.243 177.243 176.668 0.575 RESID 73 (S): CA 61.044 61.044 62.008 -0.964 RESID 73 (S): CB 62.257 62.257 63.171 -0.914 RESID 73 (S): H 7.855 7.855 8.295 -0.440 RESID 74 (V): N 120.362 120.362 120.886 -0.524 RESID 74 (V): C 177.979 177.979 177.608 0.371 RESID 74 (V): CA 65.106 65.106 65.889 -0.783 RESID 74 (V): CB 30.741 30.741 31.444 -0.703 RESID 74 (V): H 8.030 8.030 8.147 -0.117 RESID 75 (G): N 108.223 108.223 107.604 0.619 RESID 75 (G): C 174.913 174.913 175.613 -0.700 RESID 75 (G): CA 46.777 46.777 47.167 -0.390 RESID 75 (G): H 8.369 8.369 7.845 0.524 RESID 76 (A): N 123.550 123.550 124.424 -0.874 RESID 76 (A): HA 4.094 4.094 4.115 -0.021 RESID 76 (A): CA 54.598 54.598 54.805 -0.207 RESID 76 (A): CB 17.623 17.623 18.317 -0.694 RESID 76 (A): H 8.115 8.115 8.360 -0.245 RESID 77 (A): N 120.410 120.410 120.873 -0.463 RESID 77 (A): C 178.988 178.988 179.537 -0.549 RESID 77 (A): CA 54.836 54.836 55.382 -0.546 RESID 77 (A): CB 17.510 17.510 17.877 -0.367 RESID 77 (A): H 8.632 8.632 8.248 0.384 RESID 78 (G): N 105.706 105.706 107.038 -1.332 RESID 78 (G): C 175.939 175.939 176.020 -0.081 RESID 78 (G): CA 46.118 46.118 46.886 -0.768 RESID 78 (G): H 8.196 8.196 7.733 0.463 RESID 79 (L): N 124.128 124.128 121.587 2.541 RESID 79 (L): CA 57.402 57.402 57.389 0.013 RESID 79 (L): CB 40.387 40.387 41.834 -1.448 RESID 79 (L): H 8.449 8.449 7.938 0.511 RESID 80 (S): N 116.251 116.251 114.828 1.423 RESID 80 (S): C 179.153 179.153 176.475 2.678 RESID 80 (S): CA 61.023 61.023 61.934 -0.911 RESID 80 (S): CB 62.255 62.255 63.157 -0.902 RESID 80 (S): H 8.120 8.120 8.127 -0.007 RESID 81 (V): N 119.310 119.310 121.736 -2.426 RESID 81 (V): C 177.652 177.652 178.011 -0.359 RESID 81 (V): CA 65.076 65.076 65.439 -0.363 RESID 81 (V): CB 31.330 31.330 31.607 -0.277 RESID 81 (V): H 7.955 7.955 8.117 -0.162 RESID 82 (T): N 115.535 115.535 116.272 -0.737 RESID 82 (T): C 176.571 176.571 176.725 -0.154 RESID 82 (T): CA 66.434 66.434 66.938 -0.504 RESID 82 (T): CB 67.742 67.742 68.311 -0.569 RESID 82 (T): H 7.888 7.888 8.502 -0.614 RESID 83 (S): N 116.537 116.537 117.575 -1.038 RESID 83 (S): HA 4.040 4.040 4.056 -0.016 RESID 83 (S): C 176.761 176.761 176.645 0.116 RESID 83 (S): CA 61.564 61.564 61.709 -0.145 RESID 83 (S): CB 62.009 62.009 62.783 -0.774 RESID 83 (S): H 8.212 8.212 8.155 0.057 RESID 84 (K): N 122.353 122.353 120.373 1.980 RESID 84 (K): HA 4.119 4.119 3.958 0.161 RESID 84 (K): C 172.812 172.812 179.234 -6.422 RESID 84 (K): CA 58.435 58.435 59.326 -0.891 RESID 84 (K): CB 31.477 31.477 32.374 -0.897 RESID 84 (K): H 7.642 7.642 8.307 -0.665 RESID 85 (V): N 119.348 119.348 118.940 0.408 RESID 85 (V): C 177.948 177.948 177.817 0.131 RESID 85 (V): CA 65.389 65.389 65.056 0.333 RESID 85 (V): CB 31.846 31.846 31.612 0.234 RESID 85 (V): H 8.414 8.414 7.550 0.864 RESID 86 (I): N 118.769 118.769 117.953 0.816 RESID 86 (I): C 177.972 177.972 176.471 1.501 RESID 86 (I): CA 63.837 63.837 63.555 0.282 RESID 86 (I): CB 36.632 36.632 38.876 -2.244 RESID 86 (I): H 8.169 8.169 7.822 0.347 RESID 87 (G): N 107.955 107.955 105.563 2.392 RESID 87 (G): C 176.571 176.571 174.060 2.511 RESID 87 (G): CA 46.511 46.511 44.461 2.050 RESID 87 (G): H 8.182 8.182 8.291 -0.109 RESID 88 (G): N 109.117 109.117 109.962 -0.845 RESID 88 (G): C 175.524 175.524 174.059 1.465 RESID 88 (G): CA 45.832 45.832 45.565 0.268 RESID 88 (G): H 7.953 7.953 8.025 -0.072 RESID 89 (F): N 121.100 121.100 122.839 -1.739 RESID 89 (F): C 176.367 176.367 174.510 1.857 RESID 89 (F): CA 56.900 56.900 57.399 -0.499 RESID 89 (F): CB 38.832 38.832 39.334 -0.502 RESID 89 (F): H 8.000 8.000 8.359 -0.359 RESID 90 (A): N 122.834 122.834 127.662 -4.828 RESID 90 (A): C 178.348 178.348 176.302 2.046 RESID 90 (A): CA 55.277 55.277 50.634 4.643 RESID 90 (A): CB 17.414 17.414 21.622 -4.208 RESID 90 (A): H 8.322 8.322 7.912 0.410 RESID 91 (G): N 106.688 106.688 108.360 -1.672 RESID 91 (G): C 175.878 175.878 175.124 0.754 RESID 91 (G): CA 45.626 45.626 46.043 -0.417 RESID 91 (G): H 8.000 8.000 8.483 -0.483 RESID 92 (T): N 115.689 115.689 116.145 -0.456 RESID 92 (T): C 178.476 178.476 173.729 4.747 RESID 92 (T): CA 63.364 63.364 62.896 0.468 RESID 92 (T): CB 69.619 69.619 69.271 0.348 RESID 92 (T): H 7.754 7.754 7.707 0.047 RESID 93 (A): N 124.835 124.835 127.667 -2.832 RESID 93 (A): CA 54.311 54.311 52.647 1.664 RESID 93 (A): CB 17.679 17.679 18.994 -1.315 RESID 93 (A): H 7.919 7.919 8.130 -0.211 RESID 94 (L): N 117.445 117.445 118.971 -1.526 RESID 94 (L): CA 56.782 56.782 54.693 2.089 RESID 94 (L): CB 40.902 40.902 42.108 -1.206 RESID 94 (L): H 8.037 8.037 8.441 -0.404 RESID 95 (G): N 106.296 106.296 110.979 -4.683 RESID 95 (G): C 175.851 175.851 174.694 1.157 RESID 95 (G): CA 46.570 46.570 44.250 2.320 RESID 95 (G): H 7.900 7.900 8.472 -0.572 RESID 96 (A): N 123.872 123.872 126.389 -2.517 RESID 96 (A): CA 54.126 54.126 53.524 0.602 RESID 96 (A): CB 17.587 17.587 18.606 -1.019 RESID 96 (A): H 7.804 7.804 8.589 -0.785 RESID 97 (W): N 120.348 120.348 117.508 2.840 RESID 97 (W): C 176.857 176.857 173.882 2.975 RESID 97 (W): CA 56.900 56.900 55.956 0.944 RESID 97 (W): H 8.385 8.385 8.125 0.260 RESID 98 (L): N 117.756 117.756 123.648 -5.892 RESID 98 (L): C 177.659 177.659 175.665 1.994 RESID 98 (L): CA 55.103 55.103 55.034 0.069 RESID 98 (L): CB 41.418 41.418 42.179 -0.761 RESID 98 (L): H 7.880 7.880 8.278 -0.398 RESID 99 (G): N 107.285 107.285 110.317 -3.032 RESID 99 (G): C 173.815 173.815 173.042 0.773 RESID 99 (G): CA 44.947 44.947 44.704 0.243 RESID 99 (G): H 7.694 7.694 7.753 -0.059 RESID 100 (S): N 117.139 117.139 116.873 0.266 RESID 100 (S): C 172.179 172.179 172.278 -0.099 RESID 100 (S): CA 56.015 56.015 58.639 -2.624 RESID 100 (S): CB 62.771 62.771 63.133 -0.361 RESID 100 (S): H 8.030 8.030 8.311 -0.281 RESID 102 (P): C 177.073 177.073 176.697 0.376 RESID 102 (P): CA 62.199 62.199 63.604 -1.405 RESID 102 (P): CB 31.211 31.211 32.464 -1.253 RESID 103 (S): N 117.115 117.115 112.747 4.368 RESID 103 (S): C 173.898 173.898 173.264 0.634 RESID 103 (S): CA 57.904 57.904 57.901 0.003 RESID 103 (S): CB 63.360 63.360 63.726 -0.366 RESID 103 (S): H 8.345 8.345 8.063 0.282 N HA C CA CB H RESID 3 (K): -0.882 -0.417 1.898 1.199 -1.995 -0.047 RESID 4 (E): -2.412 -0.054 0.498 -0.313 -1.164 -0.136 RESID 5 (S): -3.874 -0.451 0.370 0.092 0.217 -0.762 RESID 6 (G): -4.199 ----- 0.192 0.407 ----- -0.631 RESID 7 (W): -0.981 0.234 2.100 0.630 0.091 0.102 RESID 8 (D): -0.892 -0.018 1.295 1.540 -1.062 0.162 RESID 9 (S): -1.124 -0.410 ----- 0.959 -1.740 -0.171 RESID 10 (G): -0.201 ----- -1.272 0.815 ----- -0.235 RESID 11 (R): 1.076 -0.368 -0.779 0.795 -1.136 -0.370 RESID 12 (A): -0.737 0.014 0.594 -0.372 -0.643 -0.376 RESID 13 (A): 0.704 0.119 -0.633 -0.316 -0.563 -0.394 RESID 14 (V): -1.486 -0.119 -0.685 0.343 -0.188 -0.237 RESID 15 (A): -0.646 0.007 0.986 -0.214 -0.594 0.337 RESID 16 (A): 0.632 -0.024 0.749 -0.349 -0.882 0.011 RESID 17 (V): 2.467 -0.155 1.354 1.654 -0.507 0.014 RESID 18 (V): 0.014 ----- 0.943 2.305 -2.114 0.923 RESID 19 (G): -0.618 ----- 1.778 -0.335 ----- 0.169 RESID 20 (G): -1.638 ----- -1.290 1.709 ----- 0.072 RESID 21 (V): 2.453 ----- -0.097 -2.866 -0.516 0.024 RESID 23 (A): 4.262 0.162 -0.504 -1.375 -1.623 -0.181 RESID 24 (V): 0.888 0.082 -0.310 -1.357 -0.158 0.108 RESID 25 (G): 0.415 ----- -0.575 -0.184 ----- 0.298 RESID 26 (T): -2.931 ----- -0.210 -0.420 -0.167 -0.333 RESID 27 (V): 2.147 -0.004 -0.132 -0.332 -0.081 -0.503 RESID 28 (L): -0.980 -0.012 0.343 -0.331 -0.439 0.163 RESID 29 (V): 0.200 -0.025 0.255 -1.373 -0.534 -0.206 RESID 30 (A): 1.385 0.076 0.177 -0.479 -0.439 -0.353 RESID 31 (L): -0.900 0.038 0.586 -0.464 -0.443 0.243 RESID 32 (S): 0.676 -0.136 -0.469 -0.324 -0.688 -0.135 RESID 33 (A): -0.229 0.231 -0.442 -0.891 -0.586 -0.555 RESID 34 (M): -0.557 -0.112 1.354 1.832 1.376 -0.108 RESID 35 (G): -1.535 ----- 0.599 -0.645 ----- -0.080 RESID 36 (F): -0.875 -0.099 2.595 0.549 -1.865 0.200 RESID 37 (T): -0.982 0.008 1.796 0.785 -0.643 0.165 RESID 38 (S): 0.354 -0.741 2.231 1.027 -2.138 -0.346 RESID 39 (V): 1.952 0.215 0.286 0.813 0.030 0.011 RESID 40 (G): 1.481 ----- -0.286 -0.765 ----- -0.401 RESID 41 (I): 0.106 0.284 0.583 -1.246 -0.492 0.157 RESID 42 (A): 3.098 0.193 0.273 -0.575 -0.582 0.032 RESID 43 (A): 0.385 -0.083 -0.804 0.239 -0.376 0.468 RESID 44 (S): -2.125 -0.228 0.320 -1.130 -0.759 -0.002 RESID 45 (S): 1.029 -0.184 0.507 -0.360 -0.577 -0.162 RESID 46 (I): 2.101 -0.036 0.070 0.528 -0.098 -0.012 RESID 47 (A): 0.164 -0.020 1.108 -0.026 -1.027 0.431 RESID 48 (A): -0.040 0.148 ----- 1.007 -1.350 -0.264 RESID 49 (K): 2.759 0.234 4.309 0.181 0.647 -0.128 RESID 50 (M): 1.194 -0.443 2.729 2.534 -3.606 0.186 RESID 51 (M): -5.250 -0.348 2.088 2.286 0.931 -0.410 RESID 52 (S): -4.601 -0.435 1.186 0.272 -1.183 -0.446 RESID 53 (T): -1.943 -0.136 1.541 0.905 -0.299 -0.278 RESID 54 (A): -5.940 -0.149 1.953 2.118 -0.036 -0.515 RESID 55 (A): -6.939 -0.537 2.538 2.030 -2.002 -0.052 RESID 56 (I): -5.081 -0.212 1.957 0.722 0.246 -0.793 RESID 57 (A): -6.054 -0.189 1.915 1.307 -1.952 -0.119 RESID 58 (N): -4.176 0.183 2.370 0.117 0.035 -0.560 RESID 59 (G): -0.623 ----- 2.176 0.668 ----- 0.144 RESID 60 (G): -0.870 ----- 0.114 -0.342 ----- -0.437 RESID 61 (G): -4.002 ----- 0.401 0.922 ----- 0.236 RESID 62 (V): 1.363 -0.029 -0.326 0.509 -0.513 -0.239 RESID 63 (A): 5.001 -0.030 2.103 -0.313 0.290 -0.088 RESID 64 (A): -1.584 -0.485 2.416 2.199 -2.403 0.165 RESID 65 (G): -5.625 ----- 1.866 1.265 ----- 0.757 RESID 66 (S): 1.039 0.144 0.005 -0.267 -0.684 -0.793 RESID 67 (L): 1.537 0.065 -0.047 -0.680 -1.164 -0.080 RESID 68 (V): 0.616 -0.069 -0.112 1.234 0.428 -0.236 RESID 69 (A): -1.113 0.245 1.789 -0.356 -0.932 -0.600 RESID 70 (I): 2.347 -0.112 0.572 1.091 -0.631 0.139 RESID 71 (L): -1.577 0.141 0.628 -1.022 -1.661 -0.136 RESID 72 (Q): 0.558 -0.008 -0.075 -0.067 -1.506 0.302 RESID 73 (S): 0.366 0.151 0.575 -0.964 -0.914 -0.440 RESID 74 (V): -0.524 ----- 0.371 -0.783 -0.703 -0.117 RESID 75 (G): 0.619 ----- -0.700 -0.390 ----- 0.524 RESID 76 (A): -0.874 -0.021 ----- -0.207 -0.694 -0.245 RESID 77 (A): -0.463 ----- -0.549 -0.546 -0.367 0.384 RESID 78 (G): -1.332 ----- -0.081 -0.768 ----- 0.463 RESID 79 (L): 2.541 ----- ----- 0.013 -1.448 0.511 RESID 80 (S): 1.423 ----- 2.678 -0.911 -0.902 -0.007 RESID 81 (V): -2.426 ----- -0.359 -0.363 -0.277 -0.162 RESID 82 (T): -0.737 ----- -0.154 -0.504 -0.569 -0.614 RESID 83 (S): -1.038 -0.016 0.116 -0.145 -0.774 0.057 RESID 84 (K): 1.980 0.161 -6.422 -0.891 -0.897 -0.665 RESID 85 (V): 0.408 ----- 0.131 0.333 0.234 0.864 RESID 86 (I): 0.816 ----- 1.501 0.282 -2.244 0.347 RESID 87 (G): 2.392 ----- 2.511 2.050 ----- -0.109 RESID 88 (G): -0.845 ----- 1.465 0.268 ----- -0.072 RESID 89 (F): -1.739 ----- 1.857 -0.499 -0.502 -0.359 RESID 90 (A): -4.828 ----- 2.046 4.643 -4.208 0.410 RESID 91 (G): -1.672 ----- 0.754 -0.417 ----- -0.483 RESID 92 (T): -0.456 ----- 4.747 0.468 0.348 0.047 RESID 93 (A): -2.832 ----- ----- 1.664 -1.315 -0.211 RESID 94 (L): -1.526 ----- ----- 2.089 -1.206 -0.404 RESID 95 (G): -4.683 ----- 1.157 2.320 ----- -0.572 RESID 96 (A): -2.517 ----- ----- 0.602 -1.019 -0.785 RESID 97 (W): 2.840 ----- 2.975 0.944 ----- 0.260 RESID 98 (L): -5.892 ----- 1.994 0.069 -0.761 -0.398 RESID 99 (G): -3.032 ----- 0.773 0.243 ----- -0.059 RESID 100 (S): 0.266 ----- -0.099 -2.624 -0.361 -0.281 RESID 102 (P): ----- ----- 0.376 -1.405 -1.253 ----- RESID 103 (S): 4.368 ----- 0.634 0.003 -0.366 0.282 DATA CS_STAT_INFO N RMS: 2.517 ppm Count: 99 Average Difference: 0.652 +/- 2.443 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 89 Average Difference: 0.028 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 1.581 ppm Count: 93 Average Difference: -0.762 +/- 1.393 ppm DATA CS_STAT_INFO CA RMS: 1.164 ppm Count: 100 Average Difference: -0.241 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 1.181 ppm Count: 80 Average Difference: 0.783 +/- 0.889 ppm DATA CS_STAT_INFO HN RMS: 0.370 ppm Count: 99 Average Difference: 0.092 +/- 0.360 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.366 109.366 108.879 0.487 RESID 2 (G): C 174.543 174.543 174.002 0.541 RESID 2 (G): CA 45.695 45.695 44.791 0.904 RESID 2 (G): H 8.271 8.271 8.041 0.230 RESID 3 (K): N 121.129 121.129 123.597 -2.468 RESID 3 (K): HA 4.132 4.132 4.284 -0.152 RESID 3 (K): C 177.234 177.234 175.345 1.889 RESID 3 (K): CA 56.812 56.812 56.168 0.644 RESID 3 (K): CB 31.846 31.846 31.714 0.132 RESID 3 (K): H 8.057 8.057 8.469 -0.412 RESID 4 (E): N 120.318 120.318 122.574 -2.256 RESID 4 (E): HA 4.155 4.155 4.399 -0.244 RESID 4 (E): C 176.857 176.857 175.818 1.039 RESID 4 (E): CA 56.871 56.871 55.823 1.048 RESID 4 (E): CB 28.388 28.388 29.772 -1.384 RESID 4 (E): H 8.398 8.398 8.012 0.386 RESID 5 (S): N 115.504 115.504 122.619 -7.115 RESID 5 (S): HA 3.843 3.843 4.642 -0.799 RESID 5 (S): C 175.337 175.337 174.511 0.826 RESID 5 (S): CA 58.524 58.524 57.551 0.973 RESID 5 (S): CB 63.360 63.360 62.596 0.764 RESID 5 (S): H 8.089 8.089 8.675 -0.586 RESID 6 (G): N 110.761 110.761 114.562 -3.801 RESID 6 (G): C 174.581 174.581 173.428 1.153 RESID 6 (G): CA 45.566 45.566 45.075 0.491 RESID 6 (G): H 8.197 8.197 8.291 -0.094 RESID 7 (W): N 121.800 121.800 120.271 1.529 RESID 7 (W): HA 4.560 4.560 4.737 -0.177 RESID 7 (W): C 176.920 176.920 173.837 3.083 RESID 7 (W): CA 58.081 58.081 56.107 1.974 RESID 7 (W): CB 28.679 28.679 30.328 -1.649 RESID 7 (W): H 8.184 8.184 7.397 0.787 RESID 8 (D): N 121.132 121.132 123.172 -2.040 RESID 8 (D): HA 4.395 4.395 5.024 -0.629 RESID 8 (D): C 176.941 176.941 174.896 2.045 RESID 8 (D): CA 56.244 56.244 54.397 1.847 RESID 8 (D): CB 39.945 39.945 40.948 -1.003 RESID 8 (D): H 8.332 8.332 8.479 -0.147 RESID 9 (S): N 116.148 116.148 116.636 -0.488 RESID 9 (S): HA 3.861 3.861 4.635 -0.774 RESID 9 (S): CA 60.081 60.081 58.651 1.430 RESID 9 (S): CB 62.255 62.255 64.521 -2.266 RESID 9 (S): H 8.129 8.129 8.681 -0.552 RESID 10 (G): N 110.747 110.747 113.663 -2.916 RESID 10 (G): C 174.682 174.682 175.476 -0.794 RESID 10 (G): CA 46.600 46.600 45.783 0.817 RESID 10 (G): H 8.216 8.216 8.605 -0.389 RESID 11 (R): N 121.405 121.405 120.712 0.693 RESID 11 (R): HA 3.857 3.857 4.188 -0.331 RESID 11 (R): C 178.328 178.328 178.814 -0.486 RESID 11 (R): CA 59.085 59.085 58.158 0.927 RESID 11 (R): CB 29.047 29.047 30.303 -1.256 RESID 11 (R): H 8.158 8.158 8.443 -0.285 RESID 12 (A): N 122.167 122.167 122.244 -0.077 RESID 12 (A): HA 4.100 4.100 4.056 0.044 RESID 12 (A): C 180.129 180.129 179.373 0.756 RESID 12 (A): CA 54.392 54.392 54.606 -0.214 RESID 12 (A): CB 17.414 17.414 17.939 -0.525 RESID 12 (A): H 7.963 7.963 8.427 -0.464 RESID 13 (A): N 122.150 122.150 121.948 0.202 RESID 13 (A): HA 4.037 4.037 3.900 0.137 RESID 13 (A): C 179.095 179.095 179.777 -0.682 RESID 13 (A): CA 54.716 54.716 54.826 -0.110 RESID 13 (A): CB 17.561 17.561 18.012 -0.451 RESID 13 (A): H 7.881 7.881 8.132 -0.251 RESID 14 (V): N 117.107 117.107 118.480 -1.373 RESID 14 (V): HA 3.480 3.480 3.529 -0.049 RESID 14 (V): C 177.586 177.586 178.227 -0.641 RESID 14 (V): CA 66.198 66.198 65.509 0.689 RESID 14 (V): CB 30.520 30.520 30.567 -0.047 RESID 14 (V): H 7.888 7.888 8.133 -0.245 RESID 15 (A): N 121.333 121.333 121.993 -0.660 RESID 15 (A): HA 3.981 3.981 3.963 0.018 RESID 15 (A): C 180.373 180.373 179.352 1.021 RESID 15 (A): CA 55.011 55.011 55.203 -0.192 RESID 15 (A): CB 17.252 17.252 17.864 -0.612 RESID 15 (A): H 8.037 8.037 7.511 0.526 RESID 16 (A): N 121.158 121.158 119.529 1.629 RESID 16 (A): HA 4.146 4.146 4.147 -0.001 RESID 16 (A): C 179.828 179.828 178.791 1.037 RESID 16 (A): CA 54.451 54.451 54.631 -0.180 RESID 16 (A): CB 17.487 17.487 18.427 -0.940 RESID 16 (A): H 7.819 7.819 7.832 -0.013 RESID 17 (V): N 118.417 118.417 116.160 2.257 RESID 17 (V): HA 3.778 3.778 3.856 -0.078 RESID 17 (V): C 178.020 178.020 177.247 0.773 RESID 17 (V): CA 65.578 65.578 63.807 1.770 RESID 17 (V): CB 31.085 31.085 31.742 -0.657 RESID 17 (V): H 7.848 7.848 7.201 0.647 RESID 18 (V): N 119.240 119.240 119.290 -0.050 RESID 18 (V): C 177.719 177.719 177.008 0.711 RESID 18 (V): CA 65.991 65.991 64.012 1.979 RESID 18 (V): CB 30.187 30.187 31.610 -1.423 RESID 18 (V): H 8.377 8.377 7.648 0.729 RESID 19 (G): N 106.009 106.009 107.852 -1.843 RESID 19 (G): C 176.212 176.212 174.572 1.640 RESID 19 (G): CA 46.244 46.244 46.543 -0.299 RESID 19 (G): H 8.122 8.122 7.654 0.468 RESID 20 (G): N 110.216 110.216 111.740 -1.524 RESID 20 (G): C 174.097 174.097 174.958 -0.861 RESID 20 (G): CA 46.334 46.334 44.519 1.815 RESID 20 (G): H 8.039 8.039 7.689 0.350 RESID 21 (V): N 121.188 121.188 121.212 -0.024 RESID 21 (V): C 177.073 177.073 177.722 -0.649 RESID 21 (V): CA 62.574 62.574 66.194 -3.620 RESID 21 (V): CB 30.790 30.790 31.971 -1.181 RESID 21 (V): H 7.983 7.983 7.961 0.022 RESID 23 (A): N 125.091 125.091 121.347 3.744 RESID 23 (A): HA 4.260 4.260 4.083 0.176 RESID 23 (A): C 179.523 179.523 179.871 -0.348 RESID 23 (A): CA 53.683 53.683 55.091 -1.408 RESID 23 (A): CB 16.383 16.383 17.933 -1.550 RESID 23 (A): H 8.036 8.036 8.137 -0.101 RESID 24 (V): N 118.793 118.793 118.360 0.433 RESID 24 (V): HA 3.708 3.708 3.704 0.004 RESID 24 (V): C 177.901 177.901 177.930 -0.029 RESID 24 (V): CA 65.430 65.430 66.457 -1.028 RESID 24 (V): CB 31.318 31.318 31.790 -0.472 RESID 24 (V): H 8.195 8.195 7.986 0.209 RESID 25 (G): N 108.367 108.367 107.366 1.001 RESID 25 (G): C 175.424 175.424 175.919 -0.495 RESID 25 (G): CA 47.334 47.334 47.570 -0.236 RESID 25 (G): H 8.651 8.651 8.244 0.407 RESID 26 (T): N 116.448 116.448 119.861 -3.413 RESID 26 (T): C 176.843 176.843 176.432 0.411 RESID 26 (T): CA 65.962 65.962 67.680 -1.718 RESID 26 (T): CB 68.414 68.414 68.811 -0.397 RESID 26 (T): H 7.975 7.975 8.268 -0.293 RESID 27 (V): N 122.810 122.810 122.094 0.716 RESID 27 (V): HA 3.719 3.719 3.613 0.106 RESID 27 (V): C 177.618 177.618 177.681 -0.063 RESID 27 (V): CA 65.726 65.726 66.209 -0.483 RESID 27 (V): CB 30.667 30.667 31.809 -1.142 RESID 27 (V): H 7.559 7.559 8.051 -0.492 RESID 28 (L): N 119.566 119.566 120.233 -0.667 RESID 28 (L): HA 3.953 3.953 3.917 0.036 RESID 28 (L): C 179.666 179.666 179.281 0.385 RESID 28 (L): CA 57.845 57.845 58.129 -0.284 RESID 28 (L): CB 40.166 40.166 40.537 -0.371 RESID 28 (L): H 8.086 8.086 7.923 0.163 RESID 29 (V): N 119.468 119.468 119.247 0.221 RESID 29 (V): HA 3.653 3.653 3.547 0.106 RESID 29 (V): C 178.639 178.639 178.188 0.451 RESID 29 (V): CA 65.473 65.473 66.277 -0.804 RESID 29 (V): CB 30.609 30.609 30.628 -0.019 RESID 29 (V): H 8.066 8.066 8.378 -0.312 RESID 30 (A): N 124.255 124.255 120.199 4.056 RESID 30 (A): HA 4.165 4.165 4.132 0.033 RESID 30 (A): C 180.303 180.303 178.784 1.519 RESID 30 (A): CA 54.834 54.834 54.799 0.035 RESID 30 (A): CB 17.708 17.708 18.473 -0.765 RESID 30 (A): H 7.688 7.688 7.800 -0.112 RESID 31 (L): N 118.268 118.268 119.050 -0.782 RESID 31 (L): HA 4.141 4.141 4.076 0.065 RESID 31 (L): C 179.271 179.271 178.476 0.795 RESID 31 (L): CA 57.078 57.078 57.480 -0.402 RESID 31 (L): CB 40.902 40.902 42.165 -1.263 RESID 31 (L): H 8.326 8.326 7.437 0.889 RESID 32 (S): N 114.984 114.984 113.239 1.745 RESID 32 (S): HA 3.952 3.952 4.314 -0.362 RESID 32 (S): C 176.284 176.284 175.596 0.688 RESID 32 (S): CA 60.885 60.885 60.840 0.045 RESID 32 (S): CB 62.410 62.410 63.797 -1.387 RESID 32 (S): H 8.062 8.062 8.056 0.006 RESID 33 (A): N 124.588 124.588 123.081 1.507 RESID 33 (A): HA 4.225 4.225 4.236 -0.011 RESID 33 (A): C 179.033 179.033 177.488 1.545 RESID 33 (A): CA 53.713 53.713 53.028 0.685 RESID 33 (A): CB 17.929 17.929 19.271 -1.342 RESID 33 (A): H 7.813 7.813 7.855 -0.042 RESID 34 (M): N 116.808 116.808 115.402 1.406 RESID 34 (M): HA 4.285 4.285 4.162 0.123 RESID 34 (M): C 176.807 176.807 176.450 0.357 RESID 34 (M): CA 56.576 56.576 57.469 -0.893 RESID 34 (M): CB 32.435 32.435 30.977 1.458 RESID 34 (M): H 7.691 7.691 8.943 -1.252 RESID 35 (G): N 107.020 107.020 105.017 2.003 RESID 35 (G): C 174.493 174.493 172.843 1.650 RESID 35 (G): CA 45.065 45.065 44.867 0.198 RESID 35 (G): H 7.793 7.793 8.015 -0.222 RESID 36 (F): N 120.285 120.285 121.857 -1.572 RESID 36 (F): HA 4.507 4.507 4.891 -0.384 RESID 36 (F): C 176.876 176.876 174.363 2.513 RESID 36 (F): CA 58.937 58.937 56.228 2.709 RESID 36 (F): CB 38.178 38.178 41.504 -3.326 RESID 36 (F): H 8.215 8.215 7.833 0.382 RESID 37 (T): N 114.008 114.008 113.709 0.299 RESID 37 (T): HA 4.080 4.080 4.317 -0.237 RESID 37 (T): C 175.751 175.751 174.317 1.434 RESID 37 (T): CA 64.220 64.220 61.988 2.232 RESID 37 (T): CB 68.514 68.514 69.977 -1.463 RESID 37 (T): H 8.111 8.111 8.153 -0.042 RESID 38 (S): N 116.646 116.646 116.123 0.523 RESID 38 (S): HA 3.918 3.918 4.579 -0.661 RESID 38 (S): C 176.744 176.744 174.405 2.339 RESID 38 (S): CA 59.911 59.911 58.498 1.413 RESID 38 (S): CB 62.624 62.624 63.262 -0.638 RESID 38 (S): H 8.079 8.079 8.322 -0.243 RESID 39 (V): N 121.929 121.929 119.632 2.297 RESID 39 (V): HA 3.909 3.909 3.696 0.213 RESID 39 (V): C 177.033 177.033 177.019 0.014 RESID 39 (V): CA 64.988 64.988 63.942 1.046 RESID 39 (V): CB 30.667 30.667 30.426 0.241 RESID 39 (V): H 7.985 7.985 7.985 0.000 RESID 40 (G): N 108.633 108.633 107.485 1.148 RESID 40 (G): C 176.038 176.038 176.391 -0.353 RESID 40 (G): CA 46.865 46.865 47.661 -0.796 RESID 40 (G): H 8.267 8.267 8.687 -0.420 RESID 41 (I): N 122.466 122.466 122.233 0.233 RESID 41 (I): HA 3.871 3.871 3.580 0.291 RESID 41 (I): C 178.363 178.363 177.666 0.697 RESID 41 (I): CA 63.515 63.515 64.739 -1.224 RESID 41 (I): CB 37.238 37.238 37.716 -0.478 RESID 41 (I): H 7.865 7.865 7.687 0.178 RESID 42 (A): N 125.064 125.064 121.844 3.220 RESID 42 (A): HA 4.099 4.099 3.886 0.213 RESID 42 (A): C 179.385 179.385 179.167 0.218 RESID 42 (A): CA 54.480 54.480 54.990 -0.510 RESID 42 (A): CB 17.487 17.487 18.054 -0.567 RESID 42 (A): H 7.930 7.930 7.675 0.255 RESID 43 (A): N 120.594 120.594 120.360 0.234 RESID 43 (A): HA 3.937 3.937 4.064 -0.127 RESID 43 (A): C 179.088 179.088 179.956 -0.868 RESID 43 (A): CA 55.100 55.100 54.767 0.333 RESID 43 (A): CB 17.635 17.635 18.101 -0.466 RESID 43 (A): H 8.639 8.639 8.179 0.460 RESID 44 (S): N 113.012 113.012 115.324 -2.312 RESID 44 (S): HA 3.966 3.966 4.255 -0.289 RESID 44 (S): C 176.898 176.898 176.679 0.219 RESID 44 (S): CA 61.139 61.139 61.117 0.022 RESID 44 (S): CB 62.347 62.347 62.689 -0.342 RESID 44 (S): H 8.193 8.193 8.207 -0.014 RESID 45 (S): N 118.714 118.714 118.178 0.536 RESID 45 (S): HA 3.975 3.975 4.099 -0.124 RESID 45 (S): C 177.131 177.131 177.105 0.026 RESID 45 (S): CA 61.210 61.210 62.219 -1.009 RESID 45 (S): CB 62.255 62.255 63.010 -0.754 RESID 45 (S): H 7.944 7.944 7.988 -0.044 RESID 46 (I): N 122.912 122.912 121.280 1.632 RESID 46 (I): HA 3.757 3.757 3.784 -0.027 RESID 46 (I): C 177.813 177.813 177.336 0.477 RESID 46 (I): CA 64.191 64.191 64.100 0.091 RESID 46 (I): CB 36.926 36.926 38.013 -1.087 RESID 46 (I): H 8.028 8.028 8.043 -0.015 RESID 47 (A): N 122.990 122.990 122.858 0.132 RESID 47 (A): HA 3.956 3.956 3.932 0.024 RESID 47 (A): C 180.294 180.294 179.078 1.216 RESID 47 (A): CA 54.338 54.338 54.578 -0.240 RESID 47 (A): CB 17.702 17.702 18.580 -0.878 RESID 47 (A): H 8.333 8.333 7.897 0.436 RESID 48 (A): N 121.988 121.988 121.249 0.739 RESID 48 (A): HA 4.068 4.068 4.087 -0.019 RESID 48 (A): CA 54.421 54.421 52.831 1.590 RESID 48 (A): CB 17.702 17.702 19.177 -1.474 RESID 48 (A): H 7.879 7.879 7.886 -0.007 RESID 49 (K): N 119.094 119.094 117.627 1.467 RESID 49 (K): HA 4.146 4.146 3.951 0.195 RESID 49 (K): C 179.649 179.649 176.289 3.360 RESID 49 (K): CA 57.157 57.157 56.213 0.944 RESID 49 (K): CB 31.330 31.330 30.877 0.454 RESID 49 (K): H 7.727 7.727 7.909 -0.182 RESID 50 (M): N 120.498 120.498 118.179 2.319 RESID 50 (M): HA 4.156 4.156 4.220 -0.064 RESID 50 (M): C 177.949 177.949 176.314 1.635 RESID 50 (M): CA 57.136 57.136 56.678 0.458 RESID 50 (M): CB 31.922 31.922 33.006 -1.084 RESID 50 (M): H 8.395 8.395 8.291 0.104 RESID 51 (M): N 117.689 117.689 121.525 -3.836 RESID 51 (M): HA 4.222 4.222 4.218 0.004 RESID 51 (M): C 177.674 177.674 176.956 0.718 RESID 51 (M): CA 57.638 57.638 56.003 1.635 RESID 51 (M): CB 31.785 31.785 33.065 -1.280 RESID 51 (M): H 8.234 8.234 8.301 -0.067 RESID 52 (S): N 114.385 114.385 115.548 -1.163 RESID 52 (S): HA 4.001 4.001 4.314 -0.314 RESID 52 (S): C 176.079 176.079 175.377 0.702 RESID 52 (S): CA 59.911 59.911 59.978 -0.067 RESID 52 (S): CB 62.624 62.624 63.541 -0.917 RESID 52 (S): H 7.893 7.893 8.241 -0.348 RESID 53 (T): N 117.304 117.304 118.314 -1.010 RESID 53 (T): HA 4.104 4.104 3.949 0.155 RESID 53 (T): C 175.436 175.436 173.551 1.885 RESID 53 (T): CA 64.220 64.220 62.593 1.627 RESID 53 (T): CB 68.514 68.514 68.723 -0.209 RESID 53 (T): H 7.794 7.794 8.605 -0.811 RESID 54 (A): N 125.382 125.382 125.189 0.193 RESID 54 (A): HA 4.094 4.094 4.375 -0.281 RESID 54 (A): C 178.328 178.328 176.878 1.450 RESID 54 (A): CA 54.096 54.096 52.520 1.576 RESID 54 (A): CB 17.708 17.708 19.862 -2.154 RESID 54 (A): H 8.204 8.204 7.577 0.627 RESID 55 (A): N 119.929 119.929 123.035 -3.106 RESID 55 (A): HA 4.125 4.125 4.119 0.006 RESID 55 (A): C 179.183 179.183 176.393 2.790 RESID 55 (A): CA 54.037 54.037 52.304 1.733 RESID 55 (A): CB 17.708 17.708 19.214 -1.506 RESID 55 (A): H 7.951 7.951 8.324 -0.373 RESID 56 (I): N 117.016 117.016 118.678 -1.662 RESID 56 (I): HA 3.950 3.950 4.402 -0.452 RESID 56 (I): C 177.222 177.222 174.985 2.237 RESID 56 (I): CA 62.184 62.184 61.315 0.869 RESID 56 (I): CB 37.073 37.073 37.542 -0.469 RESID 56 (I): H 7.561 7.561 8.330 -0.769 RESID 57 (A): N 124.191 124.191 125.424 -1.233 RESID 57 (A): HA 4.177 4.177 4.344 -0.167 RESID 57 (A): C 178.190 178.190 176.812 1.378 RESID 57 (A): CA 53.536 53.536 52.432 1.104 RESID 57 (A): CB 17.929 17.929 19.788 -1.859 RESID 57 (A): H 7.982 7.982 8.374 -0.392 RESID 58 (N): N 116.132 116.132 119.628 -3.496 RESID 58 (N): HA 4.673 4.673 4.781 -0.108 RESID 58 (N): C 176.344 176.344 175.733 0.611 RESID 58 (N): CA 53.477 53.477 53.026 0.451 RESID 58 (N): CB 38.472 38.472 39.166 -0.694 RESID 58 (N): H 8.113 8.113 8.196 -0.083 RESID 59 (G): N 108.808 108.808 109.481 -0.673 RESID 59 (G): C 174.958 174.958 173.022 1.936 RESID 59 (G): CA 45.655 45.655 44.696 0.959 RESID 59 (G): H 8.152 8.152 8.338 -0.186 RESID 60 (G): N 108.832 108.832 107.230 1.602 RESID 60 (G): C 174.631 174.631 174.546 0.085 RESID 60 (G): CA 45.419 45.419 45.005 0.414 RESID 60 (G): H 8.218 8.218 8.371 -0.153 RESID 61 (G): N 108.966 108.966 108.422 0.544 RESID 61 (G): C 174.594 174.594 174.442 0.152 RESID 61 (G): CA 45.360 45.360 44.684 0.676 RESID 61 (G): H 8.175 8.175 7.881 0.294 RESID 62 (V): N 120.209 120.209 119.215 0.994 RESID 62 (V): HA 4.006 4.006 3.758 0.248 RESID 62 (V): C 176.077 176.077 175.070 1.007 RESID 62 (V): CA 62.390 62.390 62.219 0.170 RESID 62 (V): CB 31.698 31.698 33.038 -1.340 RESID 62 (V): H 7.882 7.882 7.956 -0.074 RESID 63 (A): N 126.966 126.966 123.349 3.617 RESID 63 (A): HA 4.026 4.026 4.197 -0.171 RESID 63 (A): C 178.064 178.064 176.183 1.881 RESID 63 (A): CA 52.503 52.503 53.845 -1.342 RESID 63 (A): CB 18.225 18.225 19.041 -0.816 RESID 63 (A): H 8.237 8.237 8.301 -0.064 RESID 64 (A): N 123.432 123.432 125.278 -1.846 RESID 64 (A): HA 4.015 4.015 4.439 -0.424 RESID 64 (A): C 178.995 178.995 176.345 2.650 RESID 64 (A): CA 54.421 54.421 51.727 2.694 RESID 64 (A): CB 18.003 18.003 20.574 -2.571 RESID 64 (A): H 8.421 8.421 7.935 0.486 RESID 65 (G): N 105.577 105.577 108.028 -2.451 RESID 65 (G): C 176.367 176.367 175.679 0.688 RESID 65 (G): CA 46.244 46.244 44.766 1.478 RESID 65 (G): H 8.448 8.448 8.145 0.303 RESID 66 (S): N 117.656 117.656 116.502 1.154 RESID 66 (S): HA 4.394 4.394 4.137 0.257 RESID 66 (S): C 176.329 176.329 176.839 -0.510 RESID 66 (S): CA 60.236 60.236 61.369 -1.133 RESID 66 (S): CB 62.476 62.476 63.003 -0.527 RESID 66 (S): H 7.899 7.899 8.655 -0.756 RESID 67 (L): N 122.743 122.743 121.699 1.044 RESID 67 (L): HA 4.050 4.050 3.959 0.091 RESID 67 (L): C 178.442 178.442 178.571 -0.129 RESID 67 (L): CA 57.520 57.520 57.671 -0.151 RESID 67 (L): CB 40.681 40.681 41.542 -0.861 RESID 67 (L): H 7.955 7.955 8.118 -0.163 RESID 68 (V): N 118.400 118.400 116.397 2.003 RESID 68 (V): HA 3.471 3.471 3.563 -0.092 RESID 68 (V): C 177.297 177.297 177.109 0.188 RESID 68 (V): CA 66.670 66.670 66.164 0.506 RESID 68 (V): CB 30.520 30.520 30.963 -0.443 RESID 68 (V): H 8.039 8.039 8.438 -0.399 RESID 69 (A): N 121.927 121.927 123.086 -1.159 RESID 69 (A): HA 4.205 4.205 4.009 0.196 RESID 69 (A): C 181.258 181.258 179.549 1.709 RESID 69 (A): CA 54.982 54.982 55.300 -0.318 RESID 69 (A): CB 17.414 17.414 18.430 -1.016 RESID 69 (A): H 7.631 7.631 8.274 -0.643 RESID 70 (I): N 119.782 119.782 115.857 3.925 RESID 70 (I): HA 3.796 3.796 3.881 -0.085 RESID 70 (I): C 178.253 178.253 177.686 0.567 RESID 70 (I): CA 64.352 64.352 63.961 0.391 RESID 70 (I): CB 37.073 37.073 37.859 -0.786 RESID 70 (I): H 7.841 7.841 7.682 0.159 RESID 71 (L): N 120.841 120.841 122.260 -1.419 RESID 71 (L): HA 3.937 3.937 3.825 0.112 RESID 71 (L): C 179.234 179.234 178.552 0.682 RESID 71 (L): CA 57.845 57.845 58.882 -1.036 RESID 71 (L): CB 40.019 40.019 41.836 -1.817 RESID 71 (L): H 8.190 8.190 8.226 -0.036 RESID 72 (Q): N 117.558 117.558 117.405 0.153 RESID 72 (Q): HA 3.969 3.969 3.990 -0.021 RESID 72 (Q): C 178.530 178.530 178.615 -0.085 RESID 72 (Q): CA 58.819 58.819 58.984 -0.165 RESID 72 (Q): CB 27.280 27.280 28.580 -1.300 RESID 72 (Q): H 8.489 8.489 8.201 0.288 RESID 73 (S): N 116.103 116.103 116.129 -0.026 RESID 73 (S): HA 4.233 4.233 4.114 0.119 RESID 73 (S): C 177.243 177.243 176.725 0.518 RESID 73 (S): CA 61.044 61.044 61.873 -0.829 RESID 73 (S): CB 62.257 62.257 63.140 -0.883 RESID 73 (S): H 7.855 7.855 8.167 -0.312 RESID 74 (V): N 120.362 120.362 121.208 -0.846 RESID 74 (V): C 177.979 177.979 177.459 0.520 RESID 74 (V): CA 65.106 65.106 64.855 0.251 RESID 74 (V): CB 30.741 30.741 31.358 -0.617 RESID 74 (V): H 8.030 8.030 8.062 -0.032 RESID 75 (G): N 108.223 108.223 107.325 0.898 RESID 75 (G): C 174.913 174.913 175.631 -0.718 RESID 75 (G): CA 46.777 46.777 47.155 -0.378 RESID 75 (G): H 8.369 8.369 7.848 0.521 RESID 76 (A): N 123.550 123.550 124.421 -0.871 RESID 76 (A): HA 4.094 4.094 4.119 -0.025 RESID 76 (A): CA 54.598 54.598 54.855 -0.257 RESID 76 (A): CB 17.623 17.623 18.286 -0.663 RESID 76 (A): H 8.115 8.115 8.379 -0.264 RESID 77 (A): N 120.410 120.410 120.936 -0.526 RESID 77 (A): C 178.988 178.988 179.556 -0.568 RESID 77 (A): CA 54.836 54.836 55.384 -0.548 RESID 77 (A): CB 17.510 17.510 17.913 -0.403 RESID 77 (A): H 8.632 8.632 8.304 0.328 RESID 78 (G): N 105.706 105.706 107.385 -1.679 RESID 78 (G): C 175.939 175.939 176.142 -0.203 RESID 78 (G): CA 46.118 46.118 47.040 -0.922 RESID 78 (G): H 8.196 8.196 7.807 0.389 RESID 79 (L): N 124.128 124.128 122.299 1.829 RESID 79 (L): CA 57.402 57.402 57.286 0.116 RESID 79 (L): CB 40.387 40.387 40.944 -0.556 RESID 79 (L): H 8.449 8.449 8.052 0.397 RESID 80 (S): N 116.251 116.251 115.549 0.702 RESID 80 (S): C 179.153 179.153 176.944 2.209 RESID 80 (S): CA 61.023 61.023 61.653 -0.630 RESID 80 (S): CB 62.255 62.255 62.810 -0.555 RESID 80 (S): H 8.120 8.120 8.363 -0.243 RESID 81 (V): N 119.310 119.310 121.415 -2.105 RESID 81 (V): C 177.652 177.652 178.463 -0.811 RESID 81 (V): CA 65.076 65.076 65.692 -0.616 RESID 81 (V): CB 31.330 31.330 30.792 0.538 RESID 81 (V): H 7.955 7.955 8.361 -0.406 RESID 82 (T): N 115.535 115.535 116.970 -1.435 RESID 82 (T): C 176.571 176.571 176.676 -0.105 RESID 82 (T): CA 66.434 66.434 66.930 -0.496 RESID 82 (T): CB 67.742 67.742 68.392 -0.650 RESID 82 (T): H 7.888 7.888 8.427 -0.539 RESID 83 (S): N 116.537 116.537 117.875 -1.338 RESID 83 (S): HA 4.040 4.040 3.955 0.085 RESID 83 (S): C 176.761 176.761 176.525 0.236 RESID 83 (S): CA 61.564 61.564 61.817 -0.253 RESID 83 (S): CB 62.009 62.009 62.709 -0.700 RESID 83 (S): H 8.212 8.212 8.160 0.052 RESID 84 (K): N 122.353 122.353 121.938 0.415 RESID 84 (K): HA 4.119 4.119 3.944 0.175 RESID 84 (K): C 172.812 172.812 179.174 -6.362 RESID 84 (K): CA 58.435 58.435 59.369 -0.934 RESID 84 (K): CB 31.477 31.477 32.570 -1.093 RESID 84 (K): H 7.642 7.642 8.181 -0.539 RESID 85 (V): N 119.348 119.348 117.990 1.358 RESID 85 (V): C 177.948 177.948 177.154 0.794 RESID 85 (V): CA 65.389 65.389 65.323 0.065 RESID 85 (V): CB 31.846 31.846 31.953 -0.107 RESID 85 (V): H 8.414 8.414 7.636 0.778 RESID 86 (I): N 118.769 118.769 117.422 1.347 RESID 86 (I): C 177.972 177.972 176.201 1.771 RESID 86 (I): CA 63.837 63.837 63.459 0.378 RESID 86 (I): CB 36.632 36.632 38.861 -2.229 RESID 86 (I): H 8.169 8.169 7.628 0.541 RESID 87 (G): N 107.955 107.955 105.137 2.818 RESID 87 (G): C 176.571 176.571 174.220 2.351 RESID 87 (G): CA 46.511 46.511 44.767 1.744 RESID 87 (G): H 8.182 8.182 8.330 -0.148 RESID 88 (G): N 109.117 109.117 110.826 -1.709 RESID 88 (G): C 175.524 175.524 173.314 2.210 RESID 88 (G): CA 45.832 45.832 46.962 -1.130 RESID 88 (G): H 7.953 7.953 8.010 -0.057 RESID 89 (F): N 121.100 121.100 117.051 4.049 RESID 89 (F): C 176.367 176.367 173.797 2.570 RESID 89 (F): CA 56.900 56.900 56.186 0.714 RESID 89 (F): CB 38.832 38.832 38.095 0.737 RESID 89 (F): H 8.000 8.000 7.537 0.463 RESID 90 (A): N 122.834 122.834 128.001 -5.167 RESID 90 (A): C 178.348 178.348 176.086 2.262 RESID 90 (A): CA 55.277 55.277 52.277 3.000 RESID 90 (A): CB 17.414 17.414 19.534 -2.120 RESID 90 (A): H 8.322 8.322 8.352 -0.030 RESID 91 (G): N 106.688 106.688 107.385 -0.697 RESID 91 (G): C 175.878 175.878 173.131 2.747 RESID 91 (G): CA 45.626 45.626 45.224 0.402 RESID 91 (G): H 8.000 8.000 7.985 0.015 RESID 92 (T): N 115.689 115.689 110.374 5.315 RESID 92 (T): C 178.476 178.476 173.422 5.054 RESID 92 (T): CA 63.364 63.364 62.452 0.912 RESID 92 (T): CB 69.619 69.619 68.175 1.444 RESID 92 (T): H 7.754 7.754 8.251 -0.497 RESID 93 (A): N 124.835 124.835 123.170 1.665 RESID 93 (A): CA 54.311 54.311 51.989 2.322 RESID 93 (A): CB 17.679 17.679 19.629 -1.950 RESID 93 (A): H 7.919 7.919 7.942 -0.023 RESID 94 (L): N 117.445 117.445 121.206 -3.761 RESID 94 (L): CA 56.782 56.782 55.832 0.950 RESID 94 (L): CB 40.902 40.902 42.891 -1.989 RESID 94 (L): H 8.037 8.037 8.291 -0.254 RESID 95 (G): N 106.296 106.296 107.353 -1.057 RESID 95 (G): C 175.851 175.851 173.479 2.372 RESID 95 (G): CA 46.570 46.570 44.509 2.061 RESID 95 (G): H 7.900 7.900 7.998 -0.098 RESID 96 (A): N 123.872 123.872 121.223 2.649 RESID 96 (A): CA 54.126 54.126 52.070 2.056 RESID 96 (A): CB 17.587 17.587 19.450 -1.863 RESID 96 (A): H 7.804 7.804 8.132 -0.328 RESID 97 (W): N 120.348 120.348 124.478 -4.130 RESID 97 (W): C 176.857 176.857 175.123 1.734 RESID 97 (W): CA 56.900 56.900 56.629 0.271 RESID 97 (W): H 8.385 8.385 8.507 -0.122 RESID 98 (L): N 117.756 117.756 125.523 -7.767 RESID 98 (L): C 177.659 177.659 176.481 1.178 RESID 98 (L): CA 55.103 55.103 55.843 -0.740 RESID 98 (L): CB 41.418 41.418 41.560 -0.142 RESID 98 (L): H 7.880 7.880 8.001 -0.121 RESID 99 (G): N 107.285 107.285 110.390 -3.105 RESID 99 (G): C 173.815 173.815 172.604 1.211 RESID 99 (G): CA 44.947 44.947 44.666 0.281 RESID 99 (G): H 7.694 7.694 7.691 0.003 RESID 100 (S): N 117.139 117.139 115.724 1.415 RESID 100 (S): C 172.179 172.179 172.075 0.104 RESID 100 (S): CA 56.015 56.015 57.153 -1.137 RESID 100 (S): CB 62.771 62.771 64.243 -1.472 RESID 100 (S): H 8.030 8.030 8.428 -0.398 RESID 102 (P): C 177.073 177.073 176.240 0.833 RESID 102 (P): CA 62.199 62.199 63.060 -0.862 RESID 102 (P): CB 31.211 31.211 32.285 -1.074 RESID 103 (S): N 117.115 117.115 118.704 -1.589 RESID 103 (S): C 173.898 173.898 174.913 -1.015 RESID 103 (S): CA 57.904 57.904 58.561 -0.657 RESID 103 (S): CB 63.360 63.360 63.668 -0.308 RESID 103 (S): H 8.345 8.345 8.940 -0.595 N HA C CA CB H RESID 3 (K): -2.468 -0.152 1.889 0.644 0.132 -0.412 RESID 4 (E): -2.256 -0.244 1.039 1.048 -1.384 0.386 RESID 5 (S): -7.115 -0.799 0.826 0.973 0.764 -0.586 RESID 6 (G): -3.801 ----- 1.153 0.491 ----- -0.094 RESID 7 (W): 1.529 -0.177 3.083 1.974 -1.649 0.787 RESID 8 (D): -2.040 -0.629 2.045 1.847 -1.003 -0.147 RESID 9 (S): -0.488 -0.774 ----- 1.430 -2.266 -0.552 RESID 10 (G): -2.916 ----- -0.794 0.817 ----- -0.389 RESID 11 (R): 0.693 -0.331 -0.486 0.927 -1.256 -0.285 RESID 12 (A): -0.077 0.044 0.756 -0.214 -0.525 -0.464 RESID 13 (A): 0.202 0.137 -0.682 -0.110 -0.451 -0.251 RESID 14 (V): -1.373 -0.049 -0.641 0.689 -0.047 -0.245 RESID 15 (A): -0.660 0.018 1.021 -0.192 -0.612 0.526 RESID 16 (A): 1.629 -0.001 1.037 -0.180 -0.940 -0.013 RESID 17 (V): 2.257 -0.078 0.773 1.770 -0.657 0.647 RESID 18 (V): -0.050 ----- 0.711 1.979 -1.423 0.729 RESID 19 (G): -1.843 ----- 1.640 -0.299 ----- 0.468 RESID 20 (G): -1.524 ----- -0.861 1.815 ----- 0.350 RESID 21 (V): -0.024 ----- -0.649 -3.620 -1.181 0.022 RESID 23 (A): 3.744 0.176 -0.348 -1.408 -1.550 -0.101 RESID 24 (V): 0.433 0.004 -0.029 -1.028 -0.472 0.209 RESID 25 (G): 1.001 ----- -0.495 -0.236 ----- 0.407 RESID 26 (T): -3.413 ----- 0.411 -1.718 -0.397 -0.293 RESID 27 (V): 0.716 0.106 -0.063 -0.483 -1.142 -0.492 RESID 28 (L): -0.667 0.036 0.385 -0.284 -0.371 0.163 RESID 29 (V): 0.221 0.106 0.451 -0.804 -0.019 -0.312 RESID 30 (A): 4.056 0.033 1.519 0.035 -0.765 -0.112 RESID 31 (L): -0.782 0.065 0.795 -0.402 -1.263 0.889 RESID 32 (S): 1.745 -0.362 0.688 0.045 -1.387 0.006 RESID 33 (A): 1.507 -0.011 1.545 0.685 -1.342 -0.042 RESID 34 (M): 1.406 0.123 0.357 -0.893 1.458 -1.252 RESID 35 (G): 2.003 ----- 1.650 0.198 ----- -0.222 RESID 36 (F): -1.572 -0.384 2.513 2.709 -3.326 0.382 RESID 37 (T): 0.299 -0.237 1.434 2.232 -1.463 -0.042 RESID 38 (S): 0.523 -0.661 2.339 1.413 -0.638 -0.243 RESID 39 (V): 2.297 0.213 0.014 1.046 0.241 0.000 RESID 40 (G): 1.148 ----- -0.353 -0.796 ----- -0.420 RESID 41 (I): 0.233 0.291 0.697 -1.224 -0.478 0.178 RESID 42 (A): 3.220 0.213 0.218 -0.510 -0.567 0.255 RESID 43 (A): 0.234 -0.127 -0.868 0.333 -0.466 0.460 RESID 44 (S): -2.312 -0.289 0.219 0.022 -0.342 -0.014 RESID 45 (S): 0.536 -0.124 0.026 -1.009 -0.754 -0.044 RESID 46 (I): 1.632 -0.027 0.477 0.091 -1.087 -0.015 RESID 47 (A): 0.132 0.024 1.216 -0.240 -0.878 0.436 RESID 48 (A): 0.739 -0.019 ----- 1.590 -1.474 -0.007 RESID 49 (K): 1.467 0.195 3.360 0.944 0.454 -0.182 RESID 50 (M): 2.319 -0.064 1.635 0.458 -1.084 0.104 RESID 51 (M): -3.836 0.004 0.718 1.635 -1.280 -0.067 RESID 52 (S): -1.163 -0.314 0.702 -0.067 -0.917 -0.348 RESID 53 (T): -1.010 0.155 1.885 1.627 -0.209 -0.811 RESID 54 (A): 0.193 -0.281 1.450 1.576 -2.154 0.627 RESID 55 (A): -3.106 0.006 2.790 1.733 -1.506 -0.373 RESID 56 (I): -1.662 -0.452 2.237 0.869 -0.469 -0.769 RESID 57 (A): -1.233 -0.167 1.378 1.104 -1.859 -0.392 RESID 58 (N): -3.496 -0.108 0.611 0.451 -0.694 -0.083 RESID 59 (G): -0.673 ----- 1.936 0.959 ----- -0.186 RESID 60 (G): 1.602 ----- 0.085 0.414 ----- -0.153 RESID 61 (G): 0.544 ----- 0.152 0.676 ----- 0.294 RESID 62 (V): 0.994 0.248 1.007 0.170 -1.340 -0.074 RESID 63 (A): 3.617 -0.171 1.881 -1.342 -0.816 -0.064 RESID 64 (A): -1.846 -0.424 2.650 2.694 -2.571 0.486 RESID 65 (G): -2.451 ----- 0.688 1.478 ----- 0.303 RESID 66 (S): 1.154 0.257 -0.510 -1.133 -0.527 -0.756 RESID 67 (L): 1.044 0.091 -0.129 -0.151 -0.861 -0.163 RESID 68 (V): 2.003 -0.092 0.188 0.506 -0.443 -0.399 RESID 69 (A): -1.159 0.196 1.709 -0.318 -1.016 -0.643 RESID 70 (I): 3.925 -0.085 0.567 0.391 -0.786 0.159 RESID 71 (L): -1.419 0.112 0.682 -1.036 -1.817 -0.036 RESID 72 (Q): 0.153 -0.021 -0.085 -0.165 -1.300 0.288 RESID 73 (S): -0.026 0.119 0.518 -0.829 -0.883 -0.312 RESID 74 (V): -0.846 ----- 0.520 0.251 -0.617 -0.032 RESID 75 (G): 0.898 ----- -0.718 -0.378 ----- 0.521 RESID 76 (A): -0.871 -0.025 ----- -0.257 -0.663 -0.264 RESID 77 (A): -0.526 ----- -0.568 -0.548 -0.403 0.328 RESID 78 (G): -1.679 ----- -0.203 -0.922 ----- 0.389 RESID 79 (L): 1.829 ----- ----- 0.116 -0.556 0.397 RESID 80 (S): 0.702 ----- 2.209 -0.630 -0.555 -0.243 RESID 81 (V): -2.105 ----- -0.811 -0.616 0.538 -0.406 RESID 82 (T): -1.435 ----- -0.105 -0.496 -0.650 -0.539 RESID 83 (S): -1.338 0.085 0.236 -0.253 -0.700 0.052 RESID 84 (K): 0.415 0.175 -6.362 -0.934 -1.093 -0.539 RESID 85 (V): 1.358 ----- 0.794 0.065 -0.107 0.778 RESID 86 (I): 1.347 ----- 1.771 0.378 -2.229 0.541 RESID 87 (G): 2.818 ----- 2.351 1.744 ----- -0.148 RESID 88 (G): -1.709 ----- 2.210 -1.130 ----- -0.057 RESID 89 (F): 4.049 ----- 2.570 0.714 0.737 0.463 RESID 90 (A): -5.167 ----- 2.262 3.000 -2.120 -0.030 RESID 91 (G): -0.697 ----- 2.747 0.402 ----- 0.015 RESID 92 (T): 5.315 ----- 5.054 0.912 1.444 -0.497 RESID 93 (A): 1.665 ----- ----- 2.322 -1.950 -0.023 RESID 94 (L): -3.761 ----- ----- 0.950 -1.989 -0.254 RESID 95 (G): -1.057 ----- 2.372 2.061 ----- -0.098 RESID 96 (A): 2.649 ----- ----- 2.056 -1.863 -0.328 RESID 97 (W): -4.130 ----- 1.734 0.271 ----- -0.122 RESID 98 (L): -7.767 ----- 1.178 -0.740 -0.142 -0.121 RESID 99 (G): -3.105 ----- 1.211 0.281 ----- 0.003 RESID 100 (S): 1.415 ----- 0.104 -1.137 -1.472 -0.398 RESID 102 (P): ----- ----- 0.833 -0.862 -1.074 ----- RESID 103 (S): -1.589 ----- -1.015 -0.657 -0.308 -0.595 DATA CS_STAT_INFO N RMS: 2.284 ppm Count: 99 Average Difference: 0.183 +/- 2.288 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 89 Average Difference: 0.029 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 1.579 ppm Count: 93 Average Difference: -0.814 +/- 1.360 ppm DATA CS_STAT_INFO CA RMS: 1.163 ppm Count: 100 Average Difference: -0.307 +/- 1.128 ppm DATA CS_STAT_INFO CB RMS: 1.191 ppm Count: 80 Average Difference: 0.860 +/- 0.829 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 99 Average Difference: 0.043 +/- 0.394 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.366 109.366 109.968 -0.602 RESID 2 (G): C 174.543 174.543 172.779 1.764 RESID 2 (G): CA 45.695 45.695 45.487 0.208 RESID 2 (G): H 8.271 8.271 8.335 -0.064 RESID 3 (K): N 121.129 121.129 121.734 -0.605 RESID 3 (K): HA 4.132 4.132 4.043 0.089 RESID 3 (K): C 177.234 177.234 175.840 1.394 RESID 3 (K): CA 56.812 56.812 56.531 0.281 RESID 3 (K): CB 31.846 31.846 33.458 -1.612 RESID 3 (K): H 8.057 8.057 8.148 -0.091 RESID 4 (E): N 120.318 120.318 120.751 -0.433 RESID 4 (E): HA 4.155 4.155 4.201 -0.046 RESID 4 (E): C 176.857 176.857 177.816 -0.959 RESID 4 (E): CA 56.871 56.871 57.112 -0.241 RESID 4 (E): CB 28.388 28.388 30.269 -1.881 RESID 4 (E): H 8.398 8.398 8.363 0.035 RESID 5 (S): N 115.504 115.504 115.488 0.016 RESID 5 (S): HA 3.843 3.843 4.191 -0.348 RESID 5 (S): C 175.337 175.337 174.964 0.373 RESID 5 (S): CA 58.524 58.524 60.281 -1.757 RESID 5 (S): CB 63.360 63.360 63.527 -0.167 RESID 5 (S): H 8.089 8.089 8.518 -0.429 RESID 6 (G): N 110.761 110.761 108.975 1.786 RESID 6 (G): C 174.581 174.581 175.265 -0.684 RESID 6 (G): CA 45.566 45.566 45.352 0.214 RESID 6 (G): H 8.197 8.197 8.199 -0.002 RESID 7 (W): N 121.800 121.800 123.126 -1.326 RESID 7 (W): HA 4.560 4.560 4.407 0.153 RESID 7 (W): C 176.920 176.920 176.545 0.375 RESID 7 (W): CA 58.081 58.081 58.375 -0.294 RESID 7 (W): CB 28.679 28.679 29.419 -0.740 RESID 7 (W): H 8.184 8.184 8.537 -0.353 RESID 8 (D): N 121.132 121.132 119.404 1.728 RESID 8 (D): HA 4.395 4.395 4.556 -0.161 RESID 8 (D): C 176.941 176.941 174.756 2.185 RESID 8 (D): CA 56.244 56.244 55.191 1.053 RESID 8 (D): CB 39.945 39.945 41.440 -1.495 RESID 8 (D): H 8.332 8.332 8.015 0.317 RESID 9 (S): N 116.148 116.148 115.207 0.941 RESID 9 (S): HA 3.861 3.861 4.527 -0.666 RESID 9 (S): CA 60.081 60.081 57.790 2.291 RESID 9 (S): CB 62.255 62.255 64.789 -2.534 RESID 9 (S): H 8.129 8.129 8.036 0.093 RESID 10 (G): N 110.747 110.747 112.490 -1.743 RESID 10 (G): C 174.682 174.682 175.886 -1.204 RESID 10 (G): CA 46.600 46.600 45.740 0.860 RESID 10 (G): H 8.216 8.216 8.474 -0.258 RESID 11 (R): N 121.405 121.405 120.316 1.089 RESID 11 (R): HA 3.857 3.857 4.235 -0.378 RESID 11 (R): C 178.328 178.328 178.406 -0.078 RESID 11 (R): CA 59.085 59.085 58.206 0.879 RESID 11 (R): CB 29.047 29.047 30.319 -1.272 RESID 11 (R): H 8.158 8.158 8.485 -0.327 RESID 12 (A): N 122.167 122.167 122.652 -0.485 RESID 12 (A): HA 4.100 4.100 4.066 0.034 RESID 12 (A): C 180.129 180.129 179.243 0.886 RESID 12 (A): CA 54.392 54.392 54.647 -0.255 RESID 12 (A): CB 17.414 17.414 17.995 -0.582 RESID 12 (A): H 7.963 7.963 8.291 -0.328 RESID 13 (A): N 122.150 122.150 121.635 0.515 RESID 13 (A): HA 4.037 4.037 3.838 0.199 RESID 13 (A): C 179.095 179.095 179.470 -0.375 RESID 13 (A): CA 54.716 54.716 55.093 -0.377 RESID 13 (A): CB 17.561 17.561 18.063 -0.502 RESID 13 (A): H 7.881 7.881 8.223 -0.342 RESID 14 (V): N 117.107 117.107 118.881 -1.774 RESID 14 (V): HA 3.480 3.480 3.613 -0.133 RESID 14 (V): C 177.586 177.586 177.887 -0.301 RESID 14 (V): CA 66.198 66.198 65.775 0.423 RESID 14 (V): CB 30.520 30.520 31.099 -0.579 RESID 14 (V): H 7.888 7.888 8.095 -0.207 RESID 15 (A): N 121.333 121.333 121.645 -0.312 RESID 15 (A): HA 3.981 3.981 3.961 0.020 RESID 15 (A): C 180.373 180.373 179.367 1.006 RESID 15 (A): CA 55.011 55.011 55.189 -0.178 RESID 15 (A): CB 17.252 17.252 17.958 -0.706 RESID 15 (A): H 8.037 8.037 7.822 0.215 RESID 16 (A): N 121.158 121.158 119.007 2.151 RESID 16 (A): HA 4.146 4.146 4.071 0.075 RESID 16 (A): C 179.828 179.828 179.741 0.087 RESID 16 (A): CA 54.451 54.451 54.674 -0.223 RESID 16 (A): CB 17.487 17.487 18.297 -0.810 RESID 16 (A): H 7.819 7.819 7.960 -0.141 RESID 17 (V): N 118.417 118.417 118.146 0.271 RESID 17 (V): HA 3.778 3.778 3.801 -0.023 RESID 17 (V): C 178.020 178.020 177.121 0.899 RESID 17 (V): CA 65.578 65.578 64.911 0.667 RESID 17 (V): CB 31.085 31.085 31.863 -0.779 RESID 17 (V): H 7.848 7.848 7.520 0.328 RESID 18 (V): N 119.240 119.240 118.588 0.652 RESID 18 (V): C 177.719 177.719 178.087 -0.368 RESID 18 (V): CA 65.991 65.991 63.546 2.445 RESID 18 (V): CB 30.187 30.187 31.636 -1.449 RESID 18 (V): H 8.377 8.377 7.871 0.506 RESID 19 (G): N 106.009 106.009 109.535 -3.526 RESID 19 (G): C 176.212 176.212 174.302 1.910 RESID 19 (G): CA 46.244 46.244 46.981 -0.737 RESID 19 (G): H 8.122 8.122 7.897 0.225 RESID 20 (G): N 110.216 110.216 107.298 2.918 RESID 20 (G): C 174.097 174.097 174.415 -0.318 RESID 20 (G): CA 46.334 46.334 44.442 1.892 RESID 20 (G): H 8.039 8.039 7.513 0.526 RESID 21 (V): N 121.188 121.188 125.418 -4.230 RESID 21 (V): C 177.073 177.073 177.297 -0.224 RESID 21 (V): CA 62.574 62.574 66.341 -3.767 RESID 21 (V): CB 30.790 30.790 31.711 -0.921 RESID 21 (V): H 7.983 7.983 8.581 -0.598 RESID 23 (A): N 125.091 125.091 121.588 3.503 RESID 23 (A): HA 4.260 4.260 4.074 0.186 RESID 23 (A): C 179.523 179.523 180.108 -0.585 RESID 23 (A): CA 53.683 53.683 55.033 -1.350 RESID 23 (A): CB 16.383 16.383 17.897 -1.514 RESID 23 (A): H 8.036 8.036 8.161 -0.125 RESID 24 (V): N 118.793 118.793 117.692 1.101 RESID 24 (V): HA 3.708 3.708 3.622 0.086 RESID 24 (V): C 177.901 177.901 178.019 -0.118 RESID 24 (V): CA 65.430 65.430 65.917 -0.487 RESID 24 (V): CB 31.318 31.318 31.421 -0.103 RESID 24 (V): H 8.195 8.195 8.095 0.100 RESID 25 (G): N 108.367 108.367 108.329 0.038 RESID 25 (G): C 175.424 175.424 175.722 -0.298 RESID 25 (G): CA 47.334 47.334 47.588 -0.254 RESID 25 (G): H 8.651 8.651 8.276 0.375 RESID 26 (T): N 116.448 116.448 119.668 -3.220 RESID 26 (T): C 176.843 176.843 176.860 -0.017 RESID 26 (T): CA 65.962 65.962 67.088 -1.126 RESID 26 (T): CB 68.414 68.414 68.870 -0.456 RESID 26 (T): H 7.975 7.975 8.258 -0.283 RESID 27 (V): N 122.810 122.810 121.443 1.367 RESID 27 (V): HA 3.719 3.719 3.653 0.066 RESID 27 (V): C 177.618 177.618 177.712 -0.094 RESID 27 (V): CA 65.726 65.726 66.769 -1.043 RESID 27 (V): CB 30.667 30.667 31.161 -0.494 RESID 27 (V): H 7.559 7.559 8.069 -0.510 RESID 28 (L): N 119.566 119.566 120.146 -0.580 RESID 28 (L): HA 3.953 3.953 3.897 0.056 RESID 28 (L): C 179.666 179.666 179.121 0.545 RESID 28 (L): CA 57.845 57.845 58.379 -0.534 RESID 28 (L): CB 40.166 40.166 41.840 -1.673 RESID 28 (L): H 8.086 8.086 7.962 0.124 RESID 29 (V): N 119.468 119.468 118.744 0.724 RESID 29 (V): HA 3.653 3.653 3.548 0.105 RESID 29 (V): C 178.639 178.639 177.860 0.779 RESID 29 (V): CA 65.473 65.473 67.164 -1.691 RESID 29 (V): CB 30.609 30.609 31.221 -0.612 RESID 29 (V): H 8.066 8.066 8.420 -0.354 RESID 30 (A): N 124.255 124.255 123.031 1.224 RESID 30 (A): HA 4.165 4.165 4.031 0.134 RESID 30 (A): C 180.303 180.303 178.809 1.494 RESID 30 (A): CA 54.834 54.834 55.046 -0.212 RESID 30 (A): CB 17.708 17.708 18.609 -0.901 RESID 30 (A): H 7.688 7.688 7.856 -0.168 RESID 31 (L): N 118.268 118.268 118.094 0.174 RESID 31 (L): HA 4.141 4.141 4.037 0.104 RESID 31 (L): C 179.271 179.271 179.056 0.215 RESID 31 (L): CA 57.078 57.078 57.915 -0.837 RESID 31 (L): CB 40.902 40.902 41.954 -1.052 RESID 31 (L): H 8.326 8.326 7.899 0.427 RESID 32 (S): N 114.984 114.984 112.805 2.179 RESID 32 (S): HA 3.952 3.952 4.225 -0.273 RESID 32 (S): C 176.284 176.284 175.527 0.757 RESID 32 (S): CA 60.885 60.885 60.494 0.391 RESID 32 (S): CB 62.410 62.410 62.918 -0.508 RESID 32 (S): H 8.062 8.062 8.258 -0.196 RESID 33 (A): N 124.588 124.588 122.526 2.062 RESID 33 (A): HA 4.225 4.225 4.164 0.061 RESID 33 (A): C 179.033 179.033 178.685 0.348 RESID 33 (A): CA 53.713 53.713 53.500 0.213 RESID 33 (A): CB 17.929 17.929 19.311 -1.382 RESID 33 (A): H 7.813 7.813 7.844 -0.031 RESID 34 (M): N 116.808 116.808 113.682 3.126 RESID 34 (M): HA 4.285 4.285 4.048 0.237 RESID 34 (M): C 176.807 176.807 176.482 0.325 RESID 34 (M): CA 56.576 56.576 57.883 -1.307 RESID 34 (M): CB 32.435 32.435 31.740 0.695 RESID 34 (M): H 7.691 7.691 8.631 -0.940 RESID 35 (G): N 107.020 107.020 108.071 -1.051 RESID 35 (G): C 174.493 174.493 173.602 0.891 RESID 35 (G): CA 45.065 45.065 44.821 0.244 RESID 35 (G): H 7.793 7.793 8.253 -0.460 RESID 36 (F): N 120.285 120.285 119.124 1.161 RESID 36 (F): HA 4.507 4.507 4.119 0.388 RESID 36 (F): C 176.876 176.876 175.165 1.711 RESID 36 (F): CA 58.937 58.937 58.059 0.878 RESID 36 (F): CB 38.178 38.178 39.424 -1.246 RESID 36 (F): H 8.215 8.215 7.937 0.278 RESID 37 (T): N 114.008 114.008 117.908 -3.900 RESID 37 (T): HA 4.080 4.080 4.267 -0.187 RESID 37 (T): C 175.751 175.751 174.999 0.752 RESID 37 (T): CA 64.220 64.220 64.809 -0.589 RESID 37 (T): CB 68.514 68.514 69.248 -0.734 RESID 37 (T): H 8.111 8.111 8.310 -0.199 RESID 38 (S): N 116.646 116.646 111.819 4.827 RESID 38 (S): HA 3.918 3.918 4.578 -0.660 RESID 38 (S): C 176.744 176.744 173.192 3.552 RESID 38 (S): CA 59.911 59.911 58.393 1.518 RESID 38 (S): CB 62.624 62.624 64.083 -1.459 RESID 38 (S): H 8.079 8.079 7.818 0.261 RESID 39 (V): N 121.929 121.929 122.033 -0.104 RESID 39 (V): HA 3.909 3.909 3.806 0.103 RESID 39 (V): C 177.033 177.033 176.903 0.130 RESID 39 (V): CA 64.988 64.988 63.578 1.410 RESID 39 (V): CB 30.667 30.667 32.723 -2.056 RESID 39 (V): H 7.985 7.985 8.004 -0.019 RESID 40 (G): N 108.633 108.633 111.487 -2.854 RESID 40 (G): C 176.038 176.038 176.192 -0.154 RESID 40 (G): CA 46.865 46.865 47.627 -0.762 RESID 40 (G): H 8.267 8.267 8.650 -0.383 RESID 41 (I): N 122.466 122.466 122.856 -0.390 RESID 41 (I): HA 3.871 3.871 3.614 0.257 RESID 41 (I): C 178.363 178.363 178.011 0.352 RESID 41 (I): CA 63.515 63.515 64.108 -0.593 RESID 41 (I): CB 37.238 37.238 37.590 -0.352 RESID 41 (I): H 7.865 7.865 7.923 -0.058 RESID 42 (A): N 125.064 125.064 120.832 4.232 RESID 42 (A): HA 4.099 4.099 3.978 0.121 RESID 42 (A): C 179.385 179.385 179.365 0.020 RESID 42 (A): CA 54.480 54.480 54.989 -0.509 RESID 42 (A): CB 17.487 17.487 17.928 -0.441 RESID 42 (A): H 7.930 7.930 8.291 -0.361 RESID 43 (A): N 120.594 120.594 120.576 0.018 RESID 43 (A): HA 3.937 3.937 4.053 -0.116 RESID 43 (A): C 179.088 179.088 179.949 -0.861 RESID 43 (A): CA 55.100 55.100 54.815 0.285 RESID 43 (A): CB 17.635 17.635 18.009 -0.374 RESID 43 (A): H 8.639 8.639 8.075 0.564 RESID 44 (S): N 113.012 113.012 115.123 -2.111 RESID 44 (S): HA 3.966 3.966 4.221 -0.255 RESID 44 (S): C 176.898 176.898 176.757 0.141 RESID 44 (S): CA 61.139 61.139 61.434 -0.296 RESID 44 (S): CB 62.347 62.347 63.150 -0.803 RESID 44 (S): H 8.193 8.193 8.305 -0.112 RESID 45 (S): N 118.714 118.714 119.043 -0.329 RESID 45 (S): HA 3.975 3.975 4.108 -0.133 RESID 45 (S): C 177.131 177.131 176.678 0.453 RESID 45 (S): CA 61.210 61.210 62.180 -0.970 RESID 45 (S): CB 62.255 62.255 63.138 -0.883 RESID 45 (S): H 7.944 7.944 8.047 -0.103 RESID 46 (I): N 122.912 122.912 121.451 1.461 RESID 46 (I): HA 3.757 3.757 3.775 -0.018 RESID 46 (I): C 177.813 177.813 177.335 0.478 RESID 46 (I): CA 64.191 64.191 64.292 -0.101 RESID 46 (I): CB 36.926 36.926 38.096 -1.170 RESID 46 (I): H 8.028 8.028 8.196 -0.168 RESID 47 (A): N 122.990 122.990 122.735 0.255 RESID 47 (A): HA 3.956 3.956 4.031 -0.075 RESID 47 (A): C 180.294 180.294 178.841 1.453 RESID 47 (A): CA 54.338 54.338 54.546 -0.208 RESID 47 (A): CB 17.702 17.702 18.475 -0.773 RESID 47 (A): H 8.333 8.333 7.770 0.563 RESID 48 (A): N 121.988 121.988 120.830 1.158 RESID 48 (A): HA 4.068 4.068 4.154 -0.086 RESID 48 (A): CA 54.421 54.421 53.437 0.984 RESID 48 (A): CB 17.702 17.702 19.399 -1.697 RESID 48 (A): H 7.879 7.879 7.831 0.048 RESID 49 (K): N 119.094 119.094 114.954 4.140 RESID 49 (K): HA 4.146 4.146 3.836 0.310 RESID 49 (K): C 179.649 179.649 175.407 4.242 RESID 49 (K): CA 57.157 57.157 56.832 0.325 RESID 49 (K): CB 31.330 31.330 29.545 1.785 RESID 49 (K): H 7.727 7.727 7.837 -0.110 RESID 50 (M): N 120.498 120.498 119.305 1.193 RESID 50 (M): HA 4.156 4.156 4.512 -0.356 RESID 50 (M): C 177.949 177.949 176.028 1.921 RESID 50 (M): CA 57.136 57.136 54.986 2.150 RESID 50 (M): CB 31.922 31.922 33.782 -1.860 RESID 50 (M): H 8.395 8.395 7.988 0.407 RESID 51 (M): N 117.689 117.689 126.347 -8.658 RESID 51 (M): HA 4.222 4.222 4.269 -0.047 RESID 51 (M): C 177.674 177.674 175.562 2.112 RESID 51 (M): CA 57.638 57.638 57.195 0.443 RESID 51 (M): CB 31.785 31.785 32.284 -0.499 RESID 51 (M): H 8.234 8.234 8.824 -0.590 RESID 52 (S): N 114.385 114.385 116.661 -2.276 RESID 52 (S): HA 4.001 4.001 4.530 -0.529 RESID 52 (S): C 176.079 176.079 173.788 2.291 RESID 52 (S): CA 59.911 59.911 58.677 1.234 RESID 52 (S): CB 62.624 62.624 64.241 -1.617 RESID 52 (S): H 7.893 7.893 8.666 -0.773 RESID 53 (T): N 117.304 117.304 116.357 0.947 RESID 53 (T): HA 4.104 4.104 4.676 -0.572 RESID 53 (T): C 175.436 175.436 174.585 0.851 RESID 53 (T): CA 64.220 64.220 61.059 3.161 RESID 53 (T): CB 68.514 68.514 69.325 -0.811 RESID 53 (T): H 7.794 7.794 8.215 -0.421 RESID 54 (A): N 125.382 125.382 129.582 -4.200 RESID 54 (A): HA 4.094 4.094 4.278 -0.184 RESID 54 (A): C 178.328 178.328 176.611 1.717 RESID 54 (A): CA 54.096 54.096 53.373 0.723 RESID 54 (A): CB 17.708 17.708 19.169 -1.462 RESID 54 (A): H 8.204 8.204 8.395 -0.191 RESID 55 (A): N 119.929 119.929 119.849 0.080 RESID 55 (A): HA 4.125 4.125 4.569 -0.444 RESID 55 (A): C 179.183 179.183 176.936 2.247 RESID 55 (A): CA 54.037 54.037 50.730 3.307 RESID 55 (A): CB 17.708 17.708 20.503 -2.795 RESID 55 (A): H 7.951 7.951 7.594 0.357 RESID 56 (I): N 117.016 117.016 118.341 -1.325 RESID 56 (I): HA 3.950 3.950 3.992 -0.042 RESID 56 (I): C 177.222 177.222 176.129 1.093 RESID 56 (I): CA 62.184 62.184 61.338 0.846 RESID 56 (I): CB 37.073 37.073 38.290 -1.217 RESID 56 (I): H 7.561 7.561 8.579 -1.018 RESID 57 (A): N 124.191 124.191 125.711 -1.520 RESID 57 (A): HA 4.177 4.177 4.216 -0.039 RESID 57 (A): C 178.190 178.190 176.619 1.571 RESID 57 (A): CA 53.536 53.536 52.510 1.026 RESID 57 (A): CB 17.929 17.929 17.306 0.623 RESID 57 (A): H 7.982 7.982 8.305 -0.323 RESID 58 (N): N 116.132 116.132 122.465 -6.333 RESID 58 (N): HA 4.673 4.673 4.687 -0.014 RESID 58 (N): C 176.344 176.344 175.158 1.186 RESID 58 (N): CA 53.477 53.477 53.842 -0.365 RESID 58 (N): CB 38.472 38.472 39.745 -1.273 RESID 58 (N): H 8.113 8.113 8.212 -0.099 RESID 59 (G): N 108.808 108.808 114.129 -5.321 RESID 59 (G): C 174.958 174.958 173.957 1.001 RESID 59 (G): CA 45.655 45.655 45.693 -0.038 RESID 59 (G): H 8.152 8.152 8.469 -0.317 RESID 60 (G): N 108.832 108.832 110.597 -1.765 RESID 60 (G): C 174.631 174.631 173.774 0.857 RESID 60 (G): CA 45.419 45.419 44.846 0.572 RESID 60 (G): H 8.218 8.218 8.213 0.005 RESID 61 (G): N 108.966 108.966 107.967 0.999 RESID 61 (G): C 174.594 174.594 174.074 0.520 RESID 61 (G): CA 45.360 45.360 44.463 0.897 RESID 61 (G): H 8.175 8.175 7.831 0.344 RESID 62 (V): N 120.209 120.209 120.735 -0.526 RESID 62 (V): HA 4.006 4.006 3.655 0.351 RESID 62 (V): C 176.077 176.077 177.690 -1.613 RESID 62 (V): CA 62.390 62.390 64.287 -1.897 RESID 62 (V): CB 31.698 31.698 31.768 -0.070 RESID 62 (V): H 7.882 7.882 8.230 -0.348 RESID 63 (A): N 126.966 126.966 120.492 6.474 RESID 63 (A): HA 4.026 4.026 4.204 -0.178 RESID 63 (A): C 178.064 178.064 176.838 1.226 RESID 63 (A): CA 52.503 52.503 53.244 -0.741 RESID 63 (A): CB 18.225 18.225 18.747 -0.521 RESID 63 (A): H 8.237 8.237 7.877 0.360 RESID 64 (A): N 123.432 123.432 121.373 2.059 RESID 64 (A): HA 4.015 4.015 3.997 0.018 RESID 64 (A): C 178.995 178.995 176.362 2.633 RESID 64 (A): CA 54.421 54.421 52.243 2.178 RESID 64 (A): CB 18.003 18.003 18.369 -0.366 RESID 64 (A): H 8.421 8.421 8.217 0.204 RESID 65 (G): N 105.577 105.577 108.271 -2.694 RESID 65 (G): C 176.367 176.367 174.917 1.450 RESID 65 (G): CA 46.244 46.244 44.918 1.326 RESID 65 (G): H 8.448 8.448 7.839 0.609 RESID 66 (S): N 117.656 117.656 117.429 0.227 RESID 66 (S): HA 4.394 4.394 4.188 0.206 RESID 66 (S): C 176.329 176.329 176.200 0.129 RESID 66 (S): CA 60.236 60.236 61.035 -0.799 RESID 66 (S): CB 62.476 62.476 62.974 -0.498 RESID 66 (S): H 7.899 7.899 8.613 -0.714 RESID 67 (L): N 122.743 122.743 121.676 1.067 RESID 67 (L): HA 4.050 4.050 4.107 -0.057 RESID 67 (L): C 178.442 178.442 178.559 -0.117 RESID 67 (L): CA 57.520 57.520 57.313 0.207 RESID 67 (L): CB 40.681 40.681 40.932 -0.251 RESID 67 (L): H 7.955 7.955 7.847 0.108 RESID 68 (V): N 118.400 118.400 119.874 -1.474 RESID 68 (V): HA 3.471 3.471 3.647 -0.176 RESID 68 (V): C 177.297 177.297 177.817 -0.520 RESID 68 (V): CA 66.670 66.670 66.278 0.392 RESID 68 (V): CB 30.520 30.520 31.087 -0.567 RESID 68 (V): H 8.039 8.039 8.282 -0.243 RESID 69 (A): N 121.927 121.927 121.704 0.223 RESID 69 (A): HA 4.205 4.205 4.067 0.138 RESID 69 (A): C 181.258 181.258 179.506 1.752 RESID 69 (A): CA 54.982 54.982 55.377 -0.395 RESID 69 (A): CB 17.414 17.414 18.090 -0.676 RESID 69 (A): H 7.631 7.631 7.883 -0.252 RESID 70 (I): N 119.782 119.782 120.245 -0.463 RESID 70 (I): HA 3.796 3.796 3.810 -0.014 RESID 70 (I): C 178.253 178.253 178.129 0.124 RESID 70 (I): CA 64.352 64.352 64.545 -0.193 RESID 70 (I): CB 37.073 37.073 37.112 -0.039 RESID 70 (I): H 7.841 7.841 7.177 0.664 RESID 71 (L): N 120.841 120.841 119.621 1.220 RESID 71 (L): HA 3.937 3.937 3.914 0.023 RESID 71 (L): C 179.234 179.234 179.326 -0.092 RESID 71 (L): CA 57.845 57.845 57.900 -0.055 RESID 71 (L): CB 40.019 40.019 40.485 -0.466 RESID 71 (L): H 8.190 8.190 8.581 -0.391 RESID 72 (Q): N 117.558 117.558 118.370 -0.812 RESID 72 (Q): HA 3.969 3.969 3.950 0.019 RESID 72 (Q): C 178.530 178.530 178.983 -0.453 RESID 72 (Q): CA 58.819 58.819 59.269 -0.450 RESID 72 (Q): CB 27.280 27.280 28.654 -1.374 RESID 72 (Q): H 8.489 8.489 8.099 0.390 RESID 73 (S): N 116.103 116.103 115.911 0.192 RESID 73 (S): HA 4.233 4.233 4.243 -0.010 RESID 73 (S): C 177.243 177.243 176.941 0.302 RESID 73 (S): CA 61.044 61.044 61.828 -0.784 RESID 73 (S): CB 62.257 62.257 63.039 -0.782 RESID 73 (S): H 7.855 7.855 8.149 -0.294 RESID 74 (V): N 120.362 120.362 121.489 -1.127 RESID 74 (V): C 177.979 177.979 177.812 0.167 RESID 74 (V): CA 65.106 65.106 66.291 -1.185 RESID 74 (V): CB 30.741 30.741 31.021 -0.280 RESID 74 (V): H 8.030 8.030 8.296 -0.266 RESID 75 (G): N 108.223 108.223 106.187 2.036 RESID 75 (G): C 174.913 174.913 175.589 -0.676 RESID 75 (G): CA 46.777 46.777 46.841 -0.064 RESID 75 (G): H 8.369 8.369 7.943 0.426 RESID 76 (A): N 123.550 123.550 124.658 -1.108 RESID 76 (A): HA 4.094 4.094 4.070 0.024 RESID 76 (A): CA 54.598 54.598 55.034 -0.436 RESID 76 (A): CB 17.623 17.623 18.240 -0.617 RESID 76 (A): H 8.115 8.115 8.051 0.064 RESID 77 (A): N 120.410 120.410 121.214 -0.804 RESID 77 (A): C 178.988 178.988 179.696 -0.708 RESID 77 (A): CA 54.836 54.836 55.234 -0.398 RESID 77 (A): CB 17.510 17.510 17.958 -0.448 RESID 77 (A): H 8.632 8.632 8.189 0.443 RESID 78 (G): N 105.706 105.706 107.722 -2.016 RESID 78 (G): C 175.939 175.939 176.297 -0.358 RESID 78 (G): CA 46.118 46.118 47.178 -1.060 RESID 78 (G): H 8.196 8.196 7.886 0.310 RESID 79 (L): N 124.128 124.128 121.979 2.149 RESID 79 (L): CA 57.402 57.402 57.206 0.196 RESID 79 (L): CB 40.387 40.387 40.651 -0.264 RESID 79 (L): H 8.449 8.449 8.208 0.241 RESID 80 (S): N 116.251 116.251 115.490 0.761 RESID 80 (S): C 179.153 179.153 176.799 2.354 RESID 80 (S): CA 61.023 61.023 62.225 -1.202 RESID 80 (S): CB 62.255 62.255 62.885 -0.630 RESID 80 (S): H 8.120 8.120 8.317 -0.197 RESID 81 (V): N 119.310 119.310 121.662 -2.352 RESID 81 (V): C 177.652 177.652 177.852 -0.200 RESID 81 (V): CA 65.076 65.076 65.417 -0.341 RESID 81 (V): CB 31.330 31.330 31.806 -0.476 RESID 81 (V): H 7.955 7.955 8.304 -0.349 RESID 82 (T): N 115.535 115.535 116.174 -0.639 RESID 82 (T): C 176.571 176.571 176.492 0.079 RESID 82 (T): CA 66.434 66.434 67.627 -1.194 RESID 82 (T): CB 67.742 67.742 68.648 -0.906 RESID 82 (T): H 7.888 7.888 8.322 -0.434 RESID 83 (S): N 116.537 116.537 117.822 -1.285 RESID 83 (S): HA 4.040 4.040 3.782 0.258 RESID 83 (S): C 176.761 176.761 176.373 0.388 RESID 83 (S): CA 61.564 61.564 62.177 -0.613 RESID 83 (S): CB 62.009 62.009 62.615 -0.606 RESID 83 (S): H 8.212 8.212 8.023 0.189 RESID 84 (K): N 122.353 122.353 121.365 0.988 RESID 84 (K): HA 4.119 4.119 3.883 0.236 RESID 84 (K): C 172.812 172.812 179.038 -6.226 RESID 84 (K): CA 58.435 58.435 59.513 -1.078 RESID 84 (K): CB 31.477 31.477 32.504 -1.027 RESID 84 (K): H 7.642 7.642 7.950 -0.308 RESID 85 (V): N 119.348 119.348 118.148 1.200 RESID 85 (V): C 177.948 177.948 177.605 0.343 RESID 85 (V): CA 65.389 65.389 65.989 -0.600 RESID 85 (V): CB 31.846 31.846 31.680 0.166 RESID 85 (V): H 8.414 8.414 7.981 0.433 RESID 86 (I): N 118.769 118.769 116.761 2.008 RESID 86 (I): C 177.972 177.972 175.644 2.328 RESID 86 (I): CA 63.837 63.837 63.648 0.189 RESID 86 (I): CB 36.632 36.632 38.884 -2.252 RESID 86 (I): H 8.169 8.169 7.554 0.615 RESID 87 (G): N 107.955 107.955 104.087 3.868 RESID 87 (G): C 176.571 176.571 172.907 3.664 RESID 87 (G): CA 46.511 46.511 44.441 2.070 RESID 87 (G): H 8.182 8.182 7.952 0.230 RESID 88 (G): N 109.117 109.117 108.992 0.125 RESID 88 (G): C 175.524 175.524 175.221 0.303 RESID 88 (G): CA 45.832 45.832 45.121 0.711 RESID 88 (G): H 7.953 7.953 8.424 -0.471 RESID 89 (F): N 121.100 121.100 121.085 0.015 RESID 89 (F): C 176.367 176.367 175.867 0.500 RESID 89 (F): CA 56.900 56.900 59.530 -2.630 RESID 89 (F): CB 38.832 38.832 38.119 0.713 RESID 89 (F): H 8.000 8.000 8.234 -0.234 RESID 90 (A): N 122.834 122.834 127.175 -4.341 RESID 90 (A): C 178.348 178.348 176.910 1.438 RESID 90 (A): CA 55.277 55.277 52.159 3.118 RESID 90 (A): CB 17.414 17.414 19.865 -2.451 RESID 90 (A): H 8.322 8.322 8.451 -0.129 RESID 91 (G): N 106.688 106.688 110.612 -3.924 RESID 91 (G): C 175.878 175.878 174.871 1.007 RESID 91 (G): CA 45.626 45.626 45.461 0.165 RESID 91 (G): H 8.000 8.000 8.625 -0.625 RESID 92 (T): N 115.689 115.689 114.665 1.024 RESID 92 (T): C 178.476 178.476 173.611 4.865 RESID 92 (T): CA 63.364 63.364 61.826 1.538 RESID 92 (T): CB 69.619 69.619 68.428 1.191 RESID 92 (T): H 7.754 7.754 8.002 -0.248 RESID 93 (A): N 124.835 124.835 128.555 -3.720 RESID 93 (A): CA 54.311 54.311 51.421 2.890 RESID 93 (A): CB 17.679 17.679 18.939 -1.260 RESID 93 (A): H 7.919 7.919 8.303 -0.384 RESID 94 (L): N 117.445 117.445 123.445 -6.000 RESID 94 (L): CA 56.782 56.782 56.005 0.777 RESID 94 (L): CB 40.902 40.902 42.323 -1.421 RESID 94 (L): H 8.037 8.037 8.482 -0.445 RESID 95 (G): N 106.296 106.296 109.425 -3.129 RESID 95 (G): C 175.851 175.851 173.479 2.372 RESID 95 (G): CA 46.570 46.570 44.603 1.967 RESID 95 (G): H 7.900 7.900 8.096 -0.196 RESID 96 (A): N 123.872 123.872 125.380 -1.508 RESID 96 (A): CA 54.126 54.126 51.371 2.755 RESID 96 (A): CB 17.587 17.587 17.746 -0.159 RESID 96 (A): H 7.804 7.804 8.263 -0.459 RESID 97 (W): N 120.348 120.348 120.240 0.108 RESID 97 (W): C 176.857 176.857 174.976 1.881 RESID 97 (W): CA 56.900 56.900 58.140 -1.240 RESID 97 (W): H 8.385 8.385 7.661 0.724 RESID 98 (L): N 117.756 117.756 124.864 -7.108 RESID 98 (L): C 177.659 177.659 174.548 3.111 RESID 98 (L): CA 55.103 55.103 55.408 -0.305 RESID 98 (L): CB 41.418 41.418 43.038 -1.620 RESID 98 (L): H 7.880 7.880 8.739 -0.859 RESID 99 (G): N 107.285 107.285 109.033 -1.748 RESID 99 (G): C 173.815 173.815 173.597 0.218 RESID 99 (G): CA 44.947 44.947 45.384 -0.437 RESID 99 (G): H 7.694 7.694 7.958 -0.264 RESID 100 (S): N 117.139 117.139 121.123 -3.984 RESID 100 (S): C 172.179 172.179 173.760 -1.581 RESID 100 (S): CA 56.015 56.015 56.885 -0.870 RESID 100 (S): CB 62.771 62.771 62.950 -0.179 RESID 100 (S): H 8.030 8.030 8.193 -0.163 RESID 102 (P): C 177.073 177.073 176.663 0.410 RESID 102 (P): CA 62.199 62.199 63.452 -1.253 RESID 102 (P): CB 31.211 31.211 31.932 -0.721 RESID 103 (S): N 117.115 117.115 115.061 2.054 RESID 103 (S): C 173.898 173.898 174.160 -0.262 RESID 103 (S): CA 57.904 57.904 58.563 -0.659 RESID 103 (S): CB 63.360 63.360 62.771 0.589 RESID 103 (S): H 8.345 8.345 8.444 -0.099 N HA C CA CB H RESID 3 (K): -0.605 0.089 1.394 0.281 -1.612 -0.091 RESID 4 (E): -0.433 -0.046 -0.959 -0.241 -1.881 0.035 RESID 5 (S): 0.016 -0.348 0.373 -1.757 -0.167 -0.429 RESID 6 (G): 1.786 ----- -0.684 0.214 ----- -0.002 RESID 7 (W): -1.326 0.153 0.375 -0.294 -0.740 -0.353 RESID 8 (D): 1.728 -0.161 2.185 1.053 -1.495 0.317 RESID 9 (S): 0.941 -0.666 ----- 2.291 -2.534 0.093 RESID 10 (G): -1.743 ----- -1.204 0.860 ----- -0.258 RESID 11 (R): 1.089 -0.378 -0.078 0.879 -1.272 -0.327 RESID 12 (A): -0.485 0.034 0.886 -0.255 -0.582 -0.328 RESID 13 (A): 0.515 0.199 -0.375 -0.377 -0.502 -0.342 RESID 14 (V): -1.774 -0.133 -0.301 0.423 -0.579 -0.207 RESID 15 (A): -0.312 0.020 1.006 -0.178 -0.706 0.215 RESID 16 (A): 2.151 0.075 0.087 -0.223 -0.810 -0.141 RESID 17 (V): 0.271 -0.023 0.899 0.667 -0.779 0.328 RESID 18 (V): 0.652 ----- -0.368 2.445 -1.449 0.506 RESID 19 (G): -3.526 ----- 1.910 -0.737 ----- 0.225 RESID 20 (G): 2.918 ----- -0.318 1.892 ----- 0.526 RESID 21 (V): -4.230 ----- -0.224 -3.767 -0.921 -0.598 RESID 23 (A): 3.503 0.186 -0.585 -1.350 -1.514 -0.125 RESID 24 (V): 1.101 0.086 -0.118 -0.487 -0.103 0.100 RESID 25 (G): 0.038 ----- -0.298 -0.254 ----- 0.375 RESID 26 (T): -3.220 ----- -0.017 -1.126 -0.456 -0.283 RESID 27 (V): 1.367 0.066 -0.094 -1.043 -0.494 -0.510 RESID 28 (L): -0.580 0.056 0.545 -0.534 -1.673 0.124 RESID 29 (V): 0.724 0.105 0.779 -1.691 -0.612 -0.354 RESID 30 (A): 1.224 0.134 1.494 -0.212 -0.901 -0.168 RESID 31 (L): 0.174 0.104 0.215 -0.837 -1.052 0.427 RESID 32 (S): 2.179 -0.273 0.757 0.391 -0.508 -0.196 RESID 33 (A): 2.062 0.061 0.348 0.213 -1.382 -0.031 RESID 34 (M): 3.126 0.237 0.325 -1.307 0.695 -0.940 RESID 35 (G): -1.051 ----- 0.891 0.244 ----- -0.460 RESID 36 (F): 1.161 0.388 1.711 0.878 -1.246 0.278 RESID 37 (T): -3.900 -0.187 0.752 -0.589 -0.734 -0.199 RESID 38 (S): 4.827 -0.660 3.552 1.518 -1.459 0.261 RESID 39 (V): -0.104 0.103 0.130 1.410 -2.056 -0.019 RESID 40 (G): -2.854 ----- -0.154 -0.762 ----- -0.383 RESID 41 (I): -0.390 0.257 0.352 -0.593 -0.352 -0.058 RESID 42 (A): 4.232 0.121 0.020 -0.509 -0.441 -0.361 RESID 43 (A): 0.018 -0.116 -0.861 0.285 -0.374 0.564 RESID 44 (S): -2.111 -0.255 0.141 -0.296 -0.803 -0.112 RESID 45 (S): -0.329 -0.133 0.453 -0.970 -0.883 -0.103 RESID 46 (I): 1.461 -0.018 0.478 -0.101 -1.170 -0.168 RESID 47 (A): 0.255 -0.075 1.453 -0.208 -0.773 0.563 RESID 48 (A): 1.158 -0.086 ----- 0.984 -1.697 0.048 RESID 49 (K): 4.140 0.310 4.242 0.325 1.785 -0.110 RESID 50 (M): 1.193 -0.356 1.921 2.150 -1.860 0.407 RESID 51 (M): -8.658 -0.047 2.112 0.443 -0.499 -0.590 RESID 52 (S): -2.276 -0.529 2.291 1.234 -1.617 -0.773 RESID 53 (T): 0.947 -0.572 0.851 3.161 -0.811 -0.421 RESID 54 (A): -4.200 -0.184 1.717 0.723 -1.462 -0.191 RESID 55 (A): 0.080 -0.444 2.247 3.307 -2.795 0.357 RESID 56 (I): -1.325 -0.042 1.093 0.846 -1.217 -1.018 RESID 57 (A): -1.520 -0.039 1.571 1.026 0.623 -0.323 RESID 58 (N): -6.333 -0.014 1.186 -0.365 -1.273 -0.099 RESID 59 (G): -5.321 ----- 1.001 -0.038 ----- -0.317 RESID 60 (G): -1.765 ----- 0.857 0.572 ----- 0.005 RESID 61 (G): 0.999 ----- 0.520 0.897 ----- 0.344 RESID 62 (V): -0.526 0.351 -1.613 -1.897 -0.070 -0.348 RESID 63 (A): 6.474 -0.178 1.226 -0.741 -0.521 0.360 RESID 64 (A): 2.059 0.018 2.633 2.178 -0.366 0.204 RESID 65 (G): -2.694 ----- 1.450 1.326 ----- 0.609 RESID 66 (S): 0.227 0.206 0.129 -0.799 -0.498 -0.714 RESID 67 (L): 1.067 -0.057 -0.117 0.207 -0.251 0.108 RESID 68 (V): -1.474 -0.176 -0.520 0.392 -0.567 -0.243 RESID 69 (A): 0.223 0.138 1.752 -0.395 -0.676 -0.252 RESID 70 (I): -0.463 -0.014 0.124 -0.193 -0.039 0.664 RESID 71 (L): 1.220 0.023 -0.092 -0.055 -0.466 -0.391 RESID 72 (Q): -0.812 0.019 -0.453 -0.450 -1.374 0.390 RESID 73 (S): 0.192 -0.010 0.302 -0.784 -0.782 -0.294 RESID 74 (V): -1.127 ----- 0.167 -1.185 -0.280 -0.266 RESID 75 (G): 2.036 ----- -0.676 -0.064 ----- 0.426 RESID 76 (A): -1.108 0.024 ----- -0.436 -0.617 0.064 RESID 77 (A): -0.804 ----- -0.708 -0.398 -0.448 0.443 RESID 78 (G): -2.016 ----- -0.358 -1.060 ----- 0.310 RESID 79 (L): 2.149 ----- ----- 0.196 -0.264 0.241 RESID 80 (S): 0.761 ----- 2.354 -1.202 -0.630 -0.197 RESID 81 (V): -2.352 ----- -0.200 -0.341 -0.476 -0.349 RESID 82 (T): -0.639 ----- 0.079 -1.194 -0.906 -0.434 RESID 83 (S): -1.285 0.258 0.388 -0.613 -0.606 0.189 RESID 84 (K): 0.988 0.236 -6.226 -1.078 -1.027 -0.308 RESID 85 (V): 1.200 ----- 0.343 -0.600 0.166 0.433 RESID 86 (I): 2.008 ----- 2.328 0.189 -2.252 0.615 RESID 87 (G): 3.868 ----- 3.664 2.070 ----- 0.230 RESID 88 (G): 0.125 ----- 0.303 0.711 ----- -0.471 RESID 89 (F): 0.015 ----- 0.500 -2.630 0.713 -0.234 RESID 90 (A): -4.341 ----- 1.438 3.118 -2.451 -0.129 RESID 91 (G): -3.924 ----- 1.007 0.165 ----- -0.625 RESID 92 (T): 1.024 ----- 4.865 1.538 1.191 -0.248 RESID 93 (A): -3.720 ----- ----- 2.890 -1.260 -0.384 RESID 94 (L): -6.000 ----- ----- 0.777 -1.421 -0.445 RESID 95 (G): -3.129 ----- 2.372 1.967 ----- -0.196 RESID 96 (A): -1.508 ----- ----- 2.755 -0.159 -0.459 RESID 97 (W): 0.108 ----- 1.881 -1.240 ----- 0.724 RESID 98 (L): -7.108 ----- 3.111 -0.305 -1.620 -0.859 RESID 99 (G): -1.748 ----- 0.218 -0.437 ----- -0.264 RESID 100 (S): -3.984 ----- -1.581 -0.870 -0.179 -0.163 RESID 102 (P): ----- ----- 0.410 -1.253 -0.721 ----- RESID 103 (S): 2.054 ----- -0.262 -0.659 0.589 -0.099 DATA CS_STAT_INFO N RMS: 2.569 ppm Count: 99 Average Difference: 0.363 +/- 2.557 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 89 Average Difference: 0.018 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 1.545 ppm Count: 93 Average Difference: -0.650 +/- 1.409 ppm DATA CS_STAT_INFO CA RMS: 1.247 ppm Count: 100 Average Difference: -0.103 +/- 1.249 ppm DATA CS_STAT_INFO CB RMS: 1.117 ppm Count: 80 Average Difference: 0.793 +/- 0.793 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 99 Average Difference: 0.078 +/- 0.377 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.366 109.366 110.792 -1.426 RESID 2 (G): C 174.543 174.543 174.069 0.474 RESID 2 (G): CA 45.695 45.695 45.066 0.629 RESID 2 (G): H 8.271 8.271 8.312 -0.041 RESID 3 (K): N 121.129 121.129 122.115 -0.986 RESID 3 (K): HA 4.132 4.132 4.145 -0.013 RESID 3 (K): C 177.234 177.234 177.577 -0.343 RESID 3 (K): CA 56.812 56.812 57.683 -0.871 RESID 3 (K): CB 31.846 31.846 32.716 -0.870 RESID 3 (K): H 8.057 8.057 8.128 -0.071 RESID 4 (E): N 120.318 120.318 118.301 2.017 RESID 4 (E): HA 4.155 4.155 4.246 -0.091 RESID 4 (E): C 176.857 176.857 177.321 -0.464 RESID 4 (E): CA 56.871 56.871 57.748 -0.877 RESID 4 (E): CB 28.388 28.388 30.275 -1.887 RESID 4 (E): H 8.398 8.398 8.661 -0.263 RESID 5 (S): N 115.504 115.504 113.372 2.132 RESID 5 (S): HA 3.843 3.843 4.552 -0.709 RESID 5 (S): C 175.337 175.337 174.366 0.971 RESID 5 (S): CA 58.524 58.524 58.581 -0.057 RESID 5 (S): CB 63.360 63.360 64.694 -1.333 RESID 5 (S): H 8.089 8.089 8.437 -0.348 RESID 6 (G): N 110.761 110.761 108.697 2.064 RESID 6 (G): C 174.581 174.581 173.262 1.319 RESID 6 (G): CA 45.566 45.566 45.359 0.207 RESID 6 (G): H 8.197 8.197 7.956 0.241 RESID 7 (W): N 121.800 121.800 121.349 0.451 RESID 7 (W): HA 4.560 4.560 4.253 0.307 RESID 7 (W): C 176.920 176.920 175.660 1.260 RESID 7 (W): CA 58.081 58.081 57.822 0.259 RESID 7 (W): CB 28.679 28.679 29.151 -0.472 RESID 7 (W): H 8.184 8.184 8.281 -0.097 RESID 8 (D): N 121.132 121.132 122.174 -1.042 RESID 8 (D): HA 4.395 4.395 4.420 -0.025 RESID 8 (D): C 176.941 176.941 174.444 2.497 RESID 8 (D): CA 56.244 56.244 55.107 1.137 RESID 8 (D): CB 39.945 39.945 41.159 -1.214 RESID 8 (D): H 8.332 8.332 8.328 0.004 RESID 9 (S): N 116.148 116.148 115.364 0.784 RESID 9 (S): HA 3.861 3.861 4.650 -0.789 RESID 9 (S): CA 60.081 60.081 57.351 2.730 RESID 9 (S): CB 62.255 62.255 65.075 -2.820 RESID 9 (S): H 8.129 8.129 8.474 -0.345 RESID 10 (G): N 110.747 110.747 109.161 1.586 RESID 10 (G): C 174.682 174.682 175.855 -1.173 RESID 10 (G): CA 46.600 46.600 45.005 1.595 RESID 10 (G): H 8.216 8.216 8.421 -0.205 RESID 11 (R): N 121.405 121.405 120.319 1.086 RESID 11 (R): HA 3.857 3.857 4.004 -0.147 RESID 11 (R): C 178.328 178.328 178.817 -0.489 RESID 11 (R): CA 59.085 59.085 58.659 0.426 RESID 11 (R): CB 29.047 29.047 29.700 -0.653 RESID 11 (R): H 8.158 8.158 8.559 -0.401 RESID 12 (A): N 122.167 122.167 119.960 2.207 RESID 12 (A): HA 4.100 4.100 4.050 0.050 RESID 12 (A): C 180.129 180.129 179.249 0.880 RESID 12 (A): CA 54.392 54.392 54.745 -0.353 RESID 12 (A): CB 17.414 17.414 17.984 -0.570 RESID 12 (A): H 7.963 7.963 8.514 -0.551 RESID 13 (A): N 122.150 122.150 121.728 0.422 RESID 13 (A): HA 4.037 4.037 3.924 0.113 RESID 13 (A): C 179.095 179.095 179.766 -0.671 RESID 13 (A): CA 54.716 54.716 55.074 -0.358 RESID 13 (A): CB 17.561 17.561 17.894 -0.333 RESID 13 (A): H 7.881 7.881 7.497 0.384 RESID 14 (V): N 117.107 117.107 118.650 -1.543 RESID 14 (V): HA 3.480 3.480 3.601 -0.121 RESID 14 (V): C 177.586 177.586 178.278 -0.692 RESID 14 (V): CA 66.198 66.198 65.512 0.686 RESID 14 (V): CB 30.520 30.520 30.620 -0.100 RESID 14 (V): H 7.888 7.888 8.168 -0.280 RESID 15 (A): N 121.333 121.333 121.965 -0.632 RESID 15 (A): HA 3.981 3.981 3.989 -0.008 RESID 15 (A): C 180.373 180.373 179.481 0.892 RESID 15 (A): CA 55.011 55.011 55.153 -0.142 RESID 15 (A): CB 17.252 17.252 17.916 -0.664 RESID 15 (A): H 8.037 8.037 7.601 0.436 RESID 16 (A): N 121.158 121.158 119.405 1.753 RESID 16 (A): HA 4.146 4.146 4.119 0.027 RESID 16 (A): C 179.828 179.828 179.142 0.686 RESID 16 (A): CA 54.451 54.451 54.529 -0.078 RESID 16 (A): CB 17.487 17.487 18.382 -0.895 RESID 16 (A): H 7.819 7.819 7.859 -0.040 RESID 17 (V): N 118.417 118.417 115.471 2.946 RESID 17 (V): HA 3.778 3.778 3.887 -0.109 RESID 17 (V): C 178.020 178.020 176.795 1.225 RESID 17 (V): CA 65.578 65.578 64.007 1.571 RESID 17 (V): CB 31.085 31.085 32.044 -0.959 RESID 17 (V): H 7.848 7.848 7.242 0.606 RESID 18 (V): N 119.240 119.240 119.138 0.102 RESID 18 (V): C 177.719 177.719 176.147 1.572 RESID 18 (V): CA 65.991 65.991 63.473 2.518 RESID 18 (V): CB 30.187 30.187 32.543 -2.356 RESID 18 (V): H 8.377 8.377 7.378 0.999 RESID 19 (G): N 106.009 106.009 106.999 -0.990 RESID 19 (G): C 176.212 176.212 174.214 1.998 RESID 19 (G): CA 46.244 46.244 46.207 0.037 RESID 19 (G): H 8.122 8.122 7.487 0.635 RESID 20 (G): N 110.216 110.216 113.644 -3.428 RESID 20 (G): C 174.097 174.097 175.438 -1.341 RESID 20 (G): CA 46.334 46.334 44.680 1.654 RESID 20 (G): H 8.039 8.039 7.875 0.165 RESID 21 (V): N 121.188 121.188 118.740 2.448 RESID 21 (V): C 177.073 177.073 177.023 0.050 RESID 21 (V): CA 62.574 62.574 65.526 -2.952 RESID 21 (V): CB 30.790 30.790 31.396 -0.606 RESID 21 (V): H 7.983 7.983 7.706 0.277 RESID 23 (A): N 125.091 125.091 121.387 3.704 RESID 23 (A): HA 4.260 4.260 4.145 0.115 RESID 23 (A): C 179.523 179.523 180.232 -0.709 RESID 23 (A): CA 53.683 53.683 55.179 -1.496 RESID 23 (A): CB 16.383 16.383 18.153 -1.770 RESID 23 (A): H 8.036 8.036 8.371 -0.335 RESID 24 (V): N 118.793 118.793 117.670 1.123 RESID 24 (V): HA 3.708 3.708 3.755 -0.047 RESID 24 (V): C 177.901 177.901 178.434 -0.533 RESID 24 (V): CA 65.430 65.430 64.992 0.438 RESID 24 (V): CB 31.318 31.318 30.656 0.662 RESID 24 (V): H 8.195 8.195 8.162 0.033 RESID 25 (G): N 108.367 108.367 108.704 -0.337 RESID 25 (G): C 175.424 175.424 175.829 -0.405 RESID 25 (G): CA 47.334 47.334 47.567 -0.233 RESID 25 (G): H 8.651 8.651 8.419 0.232 RESID 26 (T): N 116.448 116.448 119.990 -3.542 RESID 26 (T): C 176.843 176.843 176.932 -0.089 RESID 26 (T): CA 65.962 65.962 67.068 -1.106 RESID 26 (T): CB 68.414 68.414 68.851 -0.437 RESID 26 (T): H 7.975 7.975 8.233 -0.258 RESID 27 (V): N 122.810 122.810 121.633 1.177 RESID 27 (V): HA 3.719 3.719 3.553 0.166 RESID 27 (V): C 177.618 177.618 177.431 0.187 RESID 27 (V): CA 65.726 65.726 66.938 -1.212 RESID 27 (V): CB 30.667 30.667 31.725 -1.058 RESID 27 (V): H 7.559 7.559 7.992 -0.433 RESID 28 (L): N 119.566 119.566 120.145 -0.579 RESID 28 (L): HA 3.953 3.953 3.805 0.148 RESID 28 (L): C 179.666 179.666 179.037 0.629 RESID 28 (L): CA 57.845 57.845 58.466 -0.621 RESID 28 (L): CB 40.166 40.166 41.837 -1.671 RESID 28 (L): H 8.086 8.086 7.818 0.268 RESID 29 (V): N 119.468 119.468 118.085 1.383 RESID 29 (V): HA 3.653 3.653 3.502 0.151 RESID 29 (V): C 178.639 178.639 178.245 0.394 RESID 29 (V): CA 65.473 65.473 66.154 -0.681 RESID 29 (V): CB 30.609 30.609 30.774 -0.165 RESID 29 (V): H 8.066 8.066 8.122 -0.056 RESID 30 (A): N 124.255 124.255 121.261 2.994 RESID 30 (A): HA 4.165 4.165 4.039 0.126 RESID 30 (A): C 180.303 180.303 179.530 0.773 RESID 30 (A): CA 54.834 54.834 55.184 -0.350 RESID 30 (A): CB 17.708 17.708 18.332 -0.624 RESID 30 (A): H 7.688 7.688 7.965 -0.277 RESID 31 (L): N 118.268 118.268 119.022 -0.754 RESID 31 (L): HA 4.141 4.141 4.086 0.055 RESID 31 (L): C 179.271 179.271 178.677 0.594 RESID 31 (L): CA 57.078 57.078 56.923 0.155 RESID 31 (L): CB 40.902 40.902 40.841 0.061 RESID 31 (L): H 8.326 8.326 7.894 0.432 RESID 32 (S): N 114.984 114.984 113.634 1.350 RESID 32 (S): HA 3.952 3.952 4.130 -0.178 RESID 32 (S): C 176.284 176.284 175.037 1.247 RESID 32 (S): CA 60.885 60.885 60.740 0.144 RESID 32 (S): CB 62.410 62.410 63.552 -1.142 RESID 32 (S): H 8.062 8.062 8.176 -0.114 RESID 33 (A): N 124.588 124.588 119.395 5.193 RESID 33 (A): HA 4.225 4.225 4.370 -0.145 RESID 33 (A): C 179.033 179.033 175.865 3.168 RESID 33 (A): CA 53.713 53.713 51.506 2.207 RESID 33 (A): CB 17.929 17.929 20.461 -2.532 RESID 33 (A): H 7.813 7.813 7.810 0.003 RESID 34 (M): N 116.808 116.808 116.311 0.497 RESID 34 (M): HA 4.285 4.285 4.416 -0.131 RESID 34 (M): C 176.807 176.807 176.362 0.445 RESID 34 (M): CA 56.576 56.576 56.301 0.275 RESID 34 (M): CB 32.435 32.435 33.669 -1.234 RESID 34 (M): H 7.691 7.691 8.313 -0.622 RESID 35 (G): N 107.020 107.020 108.225 -1.205 RESID 35 (G): C 174.493 174.493 174.632 -0.139 RESID 35 (G): CA 45.065 45.065 45.508 -0.443 RESID 35 (G): H 7.793 7.793 8.189 -0.396 RESID 36 (F): N 120.285 120.285 116.637 3.648 RESID 36 (F): HA 4.507 4.507 4.738 -0.231 RESID 36 (F): C 176.876 176.876 173.987 2.889 RESID 36 (F): CA 58.937 58.937 57.754 1.183 RESID 36 (F): CB 38.178 38.178 38.397 -0.218 RESID 36 (F): H 8.215 8.215 7.295 0.920 RESID 37 (T): N 114.008 114.008 117.062 -3.054 RESID 37 (T): HA 4.080 4.080 4.507 -0.427 RESID 37 (T): C 175.751 175.751 174.278 1.473 RESID 37 (T): CA 64.220 64.220 61.204 3.016 RESID 37 (T): CB 68.514 68.514 68.957 -0.443 RESID 37 (T): H 8.111 8.111 7.526 0.585 RESID 38 (S): N 116.646 116.646 122.322 -5.676 RESID 38 (S): HA 3.918 3.918 4.395 -0.477 RESID 38 (S): C 176.744 176.744 174.799 1.945 RESID 38 (S): CA 59.911 59.911 59.107 0.804 RESID 38 (S): CB 62.624 62.624 63.688 -1.064 RESID 38 (S): H 8.079 8.079 8.445 -0.366 RESID 39 (V): N 121.929 121.929 119.497 2.432 RESID 39 (V): HA 3.909 3.909 3.879 0.030 RESID 39 (V): C 177.033 177.033 177.477 -0.444 RESID 39 (V): CA 64.988 64.988 64.986 0.002 RESID 39 (V): CB 30.667 30.667 31.057 -0.390 RESID 39 (V): H 7.985 7.985 8.052 -0.067 RESID 40 (G): N 108.633 108.633 108.940 -0.307 RESID 40 (G): C 176.038 176.038 176.131 -0.093 RESID 40 (G): CA 46.865 46.865 47.409 -0.544 RESID 40 (G): H 8.267 8.267 8.358 -0.091 RESID 41 (I): N 122.466 122.466 122.309 0.157 RESID 41 (I): HA 3.871 3.871 3.694 0.177 RESID 41 (I): C 178.363 178.363 177.316 1.047 RESID 41 (I): CA 63.515 63.515 64.058 -0.544 RESID 41 (I): CB 37.238 37.238 38.014 -0.776 RESID 41 (I): H 7.865 7.865 7.810 0.055 RESID 42 (A): N 125.064 125.064 120.894 4.170 RESID 42 (A): HA 4.099 4.099 3.874 0.225 RESID 42 (A): C 179.385 179.385 179.377 0.008 RESID 42 (A): CA 54.480 54.480 55.250 -0.770 RESID 42 (A): CB 17.487 17.487 17.845 -0.358 RESID 42 (A): H 7.930 7.930 7.764 0.166 RESID 43 (A): N 120.594 120.594 120.234 0.360 RESID 43 (A): HA 3.937 3.937 3.981 -0.044 RESID 43 (A): C 179.088 179.088 180.039 -0.951 RESID 43 (A): CA 55.100 55.100 55.013 0.087 RESID 43 (A): CB 17.635 17.635 18.090 -0.455 RESID 43 (A): H 8.639 8.639 8.177 0.462 RESID 44 (S): N 113.012 113.012 115.204 -2.192 RESID 44 (S): HA 3.966 3.966 4.203 -0.237 RESID 44 (S): C 176.898 176.898 176.860 0.038 RESID 44 (S): CA 61.139 61.139 62.009 -0.870 RESID 44 (S): CB 62.347 62.347 62.646 -0.299 RESID 44 (S): H 8.193 8.193 8.274 -0.081 RESID 45 (S): N 118.714 118.714 118.413 0.301 RESID 45 (S): HA 3.975 3.975 4.145 -0.170 RESID 45 (S): C 177.131 177.131 176.434 0.697 RESID 45 (S): CA 61.210 61.210 61.614 -0.404 RESID 45 (S): CB 62.255 62.255 62.696 -0.441 RESID 45 (S): H 7.944 7.944 7.954 -0.010 RESID 46 (I): N 122.912 122.912 121.556 1.356 RESID 46 (I): HA 3.757 3.757 3.646 0.111 RESID 46 (I): C 177.813 177.813 177.702 0.111 RESID 46 (I): CA 64.191 64.191 64.859 -0.668 RESID 46 (I): CB 36.926 36.926 37.798 -0.872 RESID 46 (I): H 8.028 8.028 8.462 -0.434 RESID 47 (A): N 122.990 122.990 122.027 0.963 RESID 47 (A): HA 3.956 3.956 3.993 -0.037 RESID 47 (A): C 180.294 180.294 178.996 1.298 RESID 47 (A): CA 54.338 54.338 54.406 -0.067 RESID 47 (A): CB 17.702 17.702 18.658 -0.956 RESID 47 (A): H 8.333 8.333 7.801 0.532 RESID 48 (A): N 121.988 121.988 121.804 0.184 RESID 48 (A): HA 4.068 4.068 3.976 0.092 RESID 48 (A): CA 54.421 54.421 52.953 1.468 RESID 48 (A): CB 17.702 17.702 19.483 -1.781 RESID 48 (A): H 7.879 7.879 7.873 0.006 RESID 49 (K): N 119.094 119.094 116.722 2.372 RESID 49 (K): HA 4.146 4.146 3.985 0.162 RESID 49 (K): C 179.649 179.649 175.122 4.527 RESID 49 (K): CA 57.157 57.157 56.463 0.694 RESID 49 (K): CB 31.330 31.330 31.997 -0.667 RESID 49 (K): H 7.727 7.727 8.075 -0.348 RESID 50 (M): N 120.498 120.498 119.908 0.590 RESID 50 (M): HA 4.156 4.156 4.114 0.042 RESID 50 (M): C 177.949 177.949 174.773 3.176 RESID 50 (M): CA 57.136 57.136 56.249 0.887 RESID 50 (M): CB 31.922 31.922 32.230 -0.307 RESID 50 (M): H 8.395 8.395 8.445 -0.050 RESID 51 (M): N 117.689 117.689 124.153 -6.464 RESID 51 (M): HA 4.222 4.222 4.621 -0.399 RESID 51 (M): C 177.674 177.674 175.213 2.461 RESID 51 (M): CA 57.638 57.638 54.935 2.703 RESID 51 (M): CB 31.785 31.785 33.079 -1.294 RESID 51 (M): H 8.234 8.234 8.108 0.126 RESID 52 (S): N 114.385 114.385 119.158 -4.773 RESID 52 (S): HA 4.001 4.001 4.296 -0.295 RESID 52 (S): C 176.079 176.079 173.444 2.635 RESID 52 (S): CA 59.911 59.911 59.273 0.638 RESID 52 (S): CB 62.624 62.624 63.023 -0.399 RESID 52 (S): H 7.893 7.893 8.408 -0.515 RESID 53 (T): N 117.304 117.304 115.229 2.075 RESID 53 (T): HA 4.104 4.104 4.978 -0.874 RESID 53 (T): C 175.436 175.436 172.671 2.765 RESID 53 (T): CA 64.220 64.220 61.663 2.557 RESID 53 (T): CB 68.514 68.514 70.178 -1.664 RESID 53 (T): H 7.794 7.794 8.251 -0.457 RESID 54 (A): N 125.382 125.382 126.706 -1.324 RESID 54 (A): HA 4.094 4.094 4.470 -0.376 RESID 54 (A): C 178.328 178.328 175.548 2.780 RESID 54 (A): CA 54.096 54.096 52.293 1.803 RESID 54 (A): CB 17.708 17.708 20.161 -2.453 RESID 54 (A): H 8.204 8.204 8.494 -0.290 RESID 55 (A): N 119.929 119.929 123.029 -3.100 RESID 55 (A): HA 4.125 4.125 4.200 -0.075 RESID 55 (A): C 179.183 179.183 178.681 0.502 RESID 55 (A): CA 54.037 54.037 52.250 1.787 RESID 55 (A): CB 17.708 17.708 19.338 -1.630 RESID 55 (A): H 7.951 7.951 8.183 -0.232 RESID 56 (I): N 117.016 117.016 118.718 -1.702 RESID 56 (I): HA 3.950 3.950 3.644 0.306 RESID 56 (I): C 177.222 177.222 175.897 1.325 RESID 56 (I): CA 62.184 62.184 63.547 -1.363 RESID 56 (I): CB 37.073 37.073 38.264 -1.191 RESID 56 (I): H 7.561 7.561 8.880 -1.319 RESID 57 (A): N 124.191 124.191 118.345 5.846 RESID 57 (A): HA 4.177 4.177 4.180 -0.003 RESID 57 (A): C 178.190 178.190 176.162 2.028 RESID 57 (A): CA 53.536 53.536 51.837 1.700 RESID 57 (A): CB 17.929 17.929 19.335 -1.407 RESID 57 (A): H 7.982 7.982 7.863 0.119 RESID 58 (N): N 116.132 116.132 121.626 -5.494 RESID 58 (N): HA 4.673 4.673 4.835 -0.162 RESID 58 (N): C 176.344 176.344 176.175 0.169 RESID 58 (N): CA 53.477 53.477 51.978 1.499 RESID 58 (N): CB 38.472 38.472 38.264 0.208 RESID 58 (N): H 8.113 8.113 8.386 -0.273 RESID 59 (G): N 108.808 108.808 112.851 -4.043 RESID 59 (G): C 174.958 174.958 175.892 -0.934 RESID 59 (G): CA 45.655 45.655 44.643 1.012 RESID 59 (G): H 8.152 8.152 8.152 0.000 RESID 60 (G): N 108.832 108.832 107.471 1.361 RESID 60 (G): C 174.631 174.631 175.187 -0.556 RESID 60 (G): CA 45.419 45.419 45.153 0.266 RESID 60 (G): H 8.218 8.218 8.328 -0.110 RESID 61 (G): N 108.966 108.966 109.449 -0.483 RESID 61 (G): C 174.594 174.594 174.529 0.065 RESID 61 (G): CA 45.360 45.360 45.140 0.220 RESID 61 (G): H 8.175 8.175 7.634 0.541 RESID 62 (V): N 120.209 120.209 123.527 -3.318 RESID 62 (V): HA 4.006 4.006 3.940 0.066 RESID 62 (V): C 176.077 176.077 177.252 -1.175 RESID 62 (V): CA 62.390 62.390 62.636 -0.246 RESID 62 (V): CB 31.698 31.698 33.328 -1.630 RESID 62 (V): H 7.882 7.882 7.853 0.029 RESID 63 (A): N 126.966 126.966 130.105 -3.139 RESID 63 (A): HA 4.026 4.026 3.990 0.036 RESID 63 (A): C 178.064 178.064 176.432 1.632 RESID 63 (A): CA 52.503 52.503 54.218 -1.715 RESID 63 (A): CB 18.225 18.225 17.969 0.256 RESID 63 (A): H 8.237 8.237 8.725 -0.488 RESID 64 (A): N 123.432 123.432 119.073 4.359 RESID 64 (A): HA 4.015 4.015 4.343 -0.328 RESID 64 (A): C 178.995 178.995 176.760 2.235 RESID 64 (A): CA 54.421 54.421 52.712 1.709 RESID 64 (A): CB 18.003 18.003 19.745 -1.742 RESID 64 (A): H 8.421 8.421 8.470 -0.049 RESID 65 (G): N 105.577 105.577 106.072 -0.495 RESID 65 (G): C 176.367 176.367 174.695 1.672 RESID 65 (G): CA 46.244 46.244 45.575 0.669 RESID 65 (G): H 8.448 8.448 7.807 0.641 RESID 66 (S): N 117.656 117.656 117.709 -0.053 RESID 66 (S): HA 4.394 4.394 4.308 0.086 RESID 66 (S): C 176.329 176.329 176.916 -0.587 RESID 66 (S): CA 60.236 60.236 60.151 0.085 RESID 66 (S): CB 62.476 62.476 62.890 -0.414 RESID 66 (S): H 7.899 7.899 8.258 -0.359 RESID 67 (L): N 122.743 122.743 121.264 1.479 RESID 67 (L): HA 4.050 4.050 3.975 0.075 RESID 67 (L): C 178.442 178.442 178.782 -0.340 RESID 67 (L): CA 57.520 57.520 57.648 -0.128 RESID 67 (L): CB 40.681 40.681 41.829 -1.148 RESID 67 (L): H 7.955 7.955 7.936 0.019 RESID 68 (V): N 118.400 118.400 116.457 1.943 RESID 68 (V): HA 3.471 3.471 3.522 -0.051 RESID 68 (V): C 177.297 177.297 177.003 0.294 RESID 68 (V): CA 66.670 66.670 66.322 0.348 RESID 68 (V): CB 30.520 30.520 31.024 -0.504 RESID 68 (V): H 8.039 8.039 8.218 -0.179 RESID 69 (A): N 121.927 121.927 122.127 -0.200 RESID 69 (A): HA 4.205 4.205 3.975 0.230 RESID 69 (A): C 181.258 181.258 179.495 1.763 RESID 69 (A): CA 54.982 54.982 55.180 -0.198 RESID 69 (A): CB 17.414 17.414 17.871 -0.457 RESID 69 (A): H 7.631 7.631 7.932 -0.301 RESID 70 (I): N 119.782 119.782 119.385 0.397 RESID 70 (I): HA 3.796 3.796 3.841 -0.045 RESID 70 (I): C 178.253 178.253 177.887 0.366 RESID 70 (I): CA 64.352 64.352 64.518 -0.166 RESID 70 (I): CB 37.073 37.073 37.772 -0.699 RESID 70 (I): H 7.841 7.841 7.733 0.108 RESID 71 (L): N 120.841 120.841 121.717 -0.876 RESID 71 (L): HA 3.937 3.937 3.871 0.066 RESID 71 (L): C 179.234 179.234 178.894 0.340 RESID 71 (L): CA 57.845 57.845 58.334 -0.489 RESID 71 (L): CB 40.019 40.019 40.902 -0.883 RESID 71 (L): H 8.190 8.190 8.266 -0.076 RESID 72 (Q): N 117.558 117.558 117.695 -0.137 RESID 72 (Q): HA 3.969 3.969 3.977 -0.008 RESID 72 (Q): C 178.530 178.530 178.745 -0.215 RESID 72 (Q): CA 58.819 58.819 59.189 -0.370 RESID 72 (Q): CB 27.280 27.280 28.753 -1.473 RESID 72 (Q): H 8.489 8.489 8.705 -0.216 RESID 73 (S): N 116.103 116.103 116.007 0.096 RESID 73 (S): HA 4.233 4.233 4.166 0.067 RESID 73 (S): C 177.243 177.243 176.847 0.396 RESID 73 (S): CA 61.044 61.044 61.952 -0.908 RESID 73 (S): CB 62.257 62.257 62.960 -0.703 RESID 73 (S): H 7.855 7.855 8.078 -0.223 RESID 74 (V): N 120.362 120.362 120.803 -0.441 RESID 74 (V): C 177.979 177.979 177.494 0.485 RESID 74 (V): CA 65.106 65.106 65.795 -0.689 RESID 74 (V): CB 30.741 30.741 31.502 -0.761 RESID 74 (V): H 8.030 8.030 8.228 -0.198 RESID 75 (G): N 108.223 108.223 107.196 1.027 RESID 75 (G): C 174.913 174.913 175.515 -0.602 RESID 75 (G): CA 46.777 46.777 47.119 -0.342 RESID 75 (G): H 8.369 8.369 7.815 0.554 RESID 76 (A): N 123.550 123.550 124.425 -0.875 RESID 76 (A): HA 4.094 4.094 4.140 -0.046 RESID 76 (A): CA 54.598 54.598 54.867 -0.269 RESID 76 (A): CB 17.623 17.623 18.290 -0.667 RESID 76 (A): H 8.115 8.115 8.333 -0.218 RESID 77 (A): N 120.410 120.410 120.976 -0.566 RESID 77 (A): C 178.988 178.988 179.524 -0.536 RESID 77 (A): CA 54.836 54.836 55.348 -0.512 RESID 77 (A): CB 17.510 17.510 17.983 -0.473 RESID 77 (A): H 8.632 8.632 8.315 0.317 RESID 78 (G): N 105.706 105.706 106.961 -1.255 RESID 78 (G): C 175.939 175.939 175.876 0.063 RESID 78 (G): CA 46.118 46.118 46.800 -0.682 RESID 78 (G): H 8.196 8.196 7.831 0.365 RESID 79 (L): N 124.128 124.128 121.747 2.381 RESID 79 (L): CA 57.402 57.402 57.665 -0.263 RESID 79 (L): CB 40.387 40.387 42.014 -1.627 RESID 79 (L): H 8.449 8.449 8.048 0.401 RESID 80 (S): N 116.251 116.251 114.956 1.295 RESID 80 (S): C 179.153 179.153 176.592 2.561 RESID 80 (S): CA 61.023 61.023 61.735 -0.712 RESID 80 (S): CB 62.255 62.255 62.693 -0.438 RESID 80 (S): H 8.120 8.120 8.296 -0.176 RESID 81 (V): N 119.310 119.310 121.724 -2.414 RESID 81 (V): C 177.652 177.652 177.790 -0.138 RESID 81 (V): CA 65.076 65.076 65.247 -0.171 RESID 81 (V): CB 31.330 31.330 31.577 -0.247 RESID 81 (V): H 7.955 7.955 8.046 -0.091 RESID 82 (T): N 115.535 115.535 116.215 -0.680 RESID 82 (T): C 176.571 176.571 176.541 0.030 RESID 82 (T): CA 66.434 66.434 67.781 -1.347 RESID 82 (T): CB 67.742 67.742 68.674 -0.933 RESID 82 (T): H 7.888 7.888 8.472 -0.584 RESID 83 (S): N 116.537 116.537 116.802 -0.265 RESID 83 (S): HA 4.040 4.040 4.160 -0.120 RESID 83 (S): C 176.761 176.761 176.517 0.244 RESID 83 (S): CA 61.564 61.564 61.467 0.097 RESID 83 (S): CB 62.009 62.009 62.897 -0.888 RESID 83 (S): H 8.212 8.212 8.012 0.200 RESID 84 (K): N 122.353 122.353 120.848 1.505 RESID 84 (K): HA 4.119 4.119 3.963 0.156 RESID 84 (K): C 172.812 172.812 179.238 -6.426 RESID 84 (K): CA 58.435 58.435 59.590 -1.155 RESID 84 (K): CB 31.477 31.477 32.474 -0.997 RESID 84 (K): H 7.642 7.642 8.270 -0.628 RESID 85 (V): N 119.348 119.348 118.761 0.587 RESID 85 (V): C 177.948 177.948 177.309 0.639 RESID 85 (V): CA 65.389 65.389 64.511 0.878 RESID 85 (V): CB 31.846 31.846 31.490 0.356 RESID 85 (V): H 8.414 8.414 7.591 0.823 RESID 86 (I): N 118.769 118.769 117.207 1.562 RESID 86 (I): C 177.972 177.972 176.031 1.941 RESID 86 (I): CA 63.837 63.837 63.650 0.187 RESID 86 (I): CB 36.632 36.632 38.581 -1.949 RESID 86 (I): H 8.169 8.169 7.630 0.539 RESID 87 (G): N 107.955 107.955 105.466 2.489 RESID 87 (G): C 176.571 176.571 174.250 2.321 RESID 87 (G): CA 46.511 46.511 44.608 1.903 RESID 87 (G): H 8.182 8.182 8.352 -0.170 RESID 88 (G): N 109.117 109.117 109.507 -0.390 RESID 88 (G): C 175.524 175.524 175.267 0.257 RESID 88 (G): CA 45.832 45.832 45.608 0.224 RESID 88 (G): H 7.953 7.953 8.061 -0.108 RESID 89 (F): N 121.100 121.100 121.753 -0.653 RESID 89 (F): C 176.367 176.367 175.443 0.924 RESID 89 (F): CA 56.900 56.900 59.165 -2.265 RESID 89 (F): CB 38.832 38.832 38.412 0.420 RESID 89 (F): H 8.000 8.000 7.870 0.130 RESID 90 (A): N 122.834 122.834 131.239 -8.405 RESID 90 (A): C 178.348 178.348 177.207 1.141 RESID 90 (A): CA 55.277 55.277 51.834 3.442 RESID 90 (A): CB 17.414 17.414 19.721 -2.307 RESID 90 (A): H 8.322 8.322 8.215 0.107 RESID 91 (G): N 106.688 106.688 113.877 -7.189 RESID 91 (G): C 175.878 175.878 174.736 1.142 RESID 91 (G): CA 45.626 45.626 46.054 -0.428 RESID 91 (G): H 8.000 8.000 8.628 -0.628 RESID 92 (T): N 115.689 115.689 116.904 -1.215 RESID 92 (T): C 178.476 178.476 173.670 4.806 RESID 92 (T): CA 63.364 63.364 61.911 1.453 RESID 92 (T): CB 69.619 69.619 69.208 0.411 RESID 92 (T): H 7.754 7.754 7.944 -0.190 RESID 93 (A): N 124.835 124.835 130.605 -5.770 RESID 93 (A): CA 54.311 54.311 51.944 2.367 RESID 93 (A): CB 17.679 17.679 19.601 -1.922 RESID 93 (A): H 7.919 7.919 8.133 -0.214 RESID 94 (L): N 117.445 117.445 119.587 -2.142 RESID 94 (L): CA 56.782 56.782 55.474 1.308 RESID 94 (L): CB 40.902 40.902 41.490 -0.588 RESID 94 (L): H 8.037 8.037 7.814 0.223 RESID 95 (G): N 106.296 106.296 109.403 -3.107 RESID 95 (G): C 175.851 175.851 173.599 2.252 RESID 95 (G): CA 46.570 46.570 43.862 2.708 RESID 95 (G): H 7.900 7.900 8.059 -0.159 RESID 96 (A): N 123.872 123.872 123.051 0.821 RESID 96 (A): CA 54.126 54.126 52.129 1.997 RESID 96 (A): CB 17.587 17.587 18.339 -0.752 RESID 96 (A): H 7.804 7.804 8.223 -0.419 RESID 97 (W): N 120.348 120.348 121.007 -0.659 RESID 97 (W): C 176.857 176.857 177.448 -0.591 RESID 97 (W): CA 56.900 56.900 56.147 0.753 RESID 97 (W): H 8.385 8.385 7.733 0.652 RESID 98 (L): N 117.756 117.756 121.480 -3.724 RESID 98 (L): C 177.659 177.659 176.669 0.990 RESID 98 (L): CA 55.103 55.103 55.810 -0.707 RESID 98 (L): CB 41.418 41.418 42.100 -0.682 RESID 98 (L): H 7.880 7.880 8.689 -0.809 RESID 99 (G): N 107.285 107.285 112.032 -4.747 RESID 99 (G): C 173.815 173.815 173.873 -0.058 RESID 99 (G): CA 44.947 44.947 44.359 0.588 RESID 99 (G): H 7.694 7.694 8.359 -0.665 RESID 100 (S): N 117.139 117.139 119.235 -2.096 RESID 100 (S): C 172.179 172.179 173.345 -1.166 RESID 100 (S): CA 56.015 56.015 57.608 -1.593 RESID 100 (S): CB 62.771 62.771 63.564 -0.793 RESID 100 (S): H 8.030 8.030 8.111 -0.081 RESID 102 (P): C 177.073 177.073 175.987 1.086 RESID 102 (P): CA 62.199 62.199 63.331 -1.132 RESID 102 (P): CB 31.211 31.211 30.439 0.772 RESID 103 (S): N 117.115 117.115 115.613 1.502 RESID 103 (S): C 173.898 173.898 174.445 -0.547 RESID 103 (S): CA 57.904 57.904 58.229 -0.325 RESID 103 (S): CB 63.360 63.360 64.525 -1.165 RESID 103 (S): H 8.345 8.345 8.747 -0.402 N HA C CA CB H RESID 3 (K): -0.986 -0.013 -0.343 -0.871 -0.870 -0.071 RESID 4 (E): 2.017 -0.091 -0.464 -0.877 -1.887 -0.263 RESID 5 (S): 2.132 -0.709 0.971 -0.057 -1.333 -0.348 RESID 6 (G): 2.064 ----- 1.319 0.207 ----- 0.241 RESID 7 (W): 0.451 0.307 1.260 0.259 -0.472 -0.097 RESID 8 (D): -1.042 -0.025 2.497 1.137 -1.214 0.004 RESID 9 (S): 0.784 -0.789 ----- 2.730 -2.820 -0.345 RESID 10 (G): 1.586 ----- -1.173 1.595 ----- -0.205 RESID 11 (R): 1.086 -0.147 -0.489 0.426 -0.653 -0.401 RESID 12 (A): 2.207 0.050 0.880 -0.353 -0.570 -0.551 RESID 13 (A): 0.422 0.113 -0.671 -0.358 -0.333 0.384 RESID 14 (V): -1.543 -0.121 -0.692 0.686 -0.100 -0.280 RESID 15 (A): -0.632 -0.008 0.892 -0.142 -0.664 0.436 RESID 16 (A): 1.753 0.027 0.686 -0.078 -0.895 -0.040 RESID 17 (V): 2.946 -0.109 1.225 1.571 -0.959 0.606 RESID 18 (V): 0.102 ----- 1.572 2.518 -2.356 0.999 RESID 19 (G): -0.990 ----- 1.998 0.037 ----- 0.635 RESID 20 (G): -3.428 ----- -1.341 1.654 ----- 0.165 RESID 21 (V): 2.448 ----- 0.050 -2.952 -0.606 0.277 RESID 23 (A): 3.704 0.115 -0.709 -1.496 -1.770 -0.335 RESID 24 (V): 1.123 -0.047 -0.533 0.438 0.662 0.033 RESID 25 (G): -0.337 ----- -0.405 -0.233 ----- 0.232 RESID 26 (T): -3.542 ----- -0.089 -1.106 -0.437 -0.258 RESID 27 (V): 1.177 0.166 0.187 -1.212 -1.058 -0.433 RESID 28 (L): -0.579 0.148 0.629 -0.621 -1.671 0.268 RESID 29 (V): 1.383 0.151 0.394 -0.681 -0.165 -0.056 RESID 30 (A): 2.994 0.126 0.773 -0.350 -0.624 -0.277 RESID 31 (L): -0.754 0.055 0.594 0.155 0.061 0.432 RESID 32 (S): 1.350 -0.178 1.247 0.144 -1.142 -0.114 RESID 33 (A): 5.193 -0.145 3.168 2.207 -2.532 0.003 RESID 34 (M): 0.497 -0.131 0.445 0.275 -1.234 -0.622 RESID 35 (G): -1.205 ----- -0.139 -0.443 ----- -0.396 RESID 36 (F): 3.648 -0.231 2.889 1.183 -0.218 0.920 RESID 37 (T): -3.054 -0.427 1.473 3.016 -0.443 0.585 RESID 38 (S): -5.676 -0.477 1.945 0.804 -1.064 -0.366 RESID 39 (V): 2.432 0.030 -0.444 0.002 -0.390 -0.067 RESID 40 (G): -0.307 ----- -0.093 -0.544 ----- -0.091 RESID 41 (I): 0.157 0.177 1.047 -0.544 -0.776 0.055 RESID 42 (A): 4.170 0.225 0.008 -0.770 -0.358 0.166 RESID 43 (A): 0.360 -0.044 -0.951 0.087 -0.455 0.462 RESID 44 (S): -2.192 -0.237 0.038 -0.870 -0.299 -0.081 RESID 45 (S): 0.301 -0.170 0.697 -0.404 -0.441 -0.010 RESID 46 (I): 1.356 0.111 0.111 -0.668 -0.872 -0.434 RESID 47 (A): 0.963 -0.037 1.298 -0.067 -0.956 0.532 RESID 48 (A): 0.184 0.092 ----- 1.468 -1.781 0.006 RESID 49 (K): 2.372 0.162 4.527 0.694 -0.667 -0.348 RESID 50 (M): 0.590 0.042 3.176 0.887 -0.307 -0.050 RESID 51 (M): -6.464 -0.399 2.461 2.703 -1.294 0.126 RESID 52 (S): -4.773 -0.295 2.635 0.638 -0.399 -0.515 RESID 53 (T): 2.075 -0.874 2.765 2.557 -1.664 -0.457 RESID 54 (A): -1.324 -0.376 2.780 1.803 -2.453 -0.290 RESID 55 (A): -3.100 -0.075 0.502 1.787 -1.630 -0.232 RESID 56 (I): -1.702 0.306 1.325 -1.363 -1.191 -1.319 RESID 57 (A): 5.846 -0.003 2.028 1.700 -1.407 0.119 RESID 58 (N): -5.494 -0.162 0.169 1.499 0.208 -0.273 RESID 59 (G): -4.043 ----- -0.934 1.012 ----- 0.000 RESID 60 (G): 1.361 ----- -0.556 0.266 ----- -0.110 RESID 61 (G): -0.483 ----- 0.065 0.220 ----- 0.541 RESID 62 (V): -3.318 0.066 -1.175 -0.246 -1.630 0.029 RESID 63 (A): -3.139 0.036 1.632 -1.715 0.256 -0.488 RESID 64 (A): 4.359 -0.328 2.235 1.709 -1.742 -0.049 RESID 65 (G): -0.495 ----- 1.672 0.669 ----- 0.641 RESID 66 (S): -0.053 0.086 -0.587 0.085 -0.414 -0.359 RESID 67 (L): 1.479 0.075 -0.340 -0.128 -1.148 0.019 RESID 68 (V): 1.943 -0.051 0.294 0.348 -0.504 -0.179 RESID 69 (A): -0.200 0.230 1.763 -0.198 -0.457 -0.301 RESID 70 (I): 0.397 -0.045 0.366 -0.166 -0.699 0.108 RESID 71 (L): -0.876 0.066 0.340 -0.489 -0.883 -0.076 RESID 72 (Q): -0.137 -0.008 -0.215 -0.370 -1.473 -0.216 RESID 73 (S): 0.096 0.067 0.396 -0.908 -0.703 -0.223 RESID 74 (V): -0.441 ----- 0.485 -0.689 -0.761 -0.198 RESID 75 (G): 1.027 ----- -0.602 -0.342 ----- 0.554 RESID 76 (A): -0.875 -0.046 ----- -0.269 -0.667 -0.218 RESID 77 (A): -0.566 ----- -0.536 -0.512 -0.473 0.317 RESID 78 (G): -1.255 ----- 0.063 -0.682 ----- 0.365 RESID 79 (L): 2.381 ----- ----- -0.263 -1.627 0.401 RESID 80 (S): 1.295 ----- 2.561 -0.712 -0.438 -0.176 RESID 81 (V): -2.414 ----- -0.138 -0.171 -0.247 -0.091 RESID 82 (T): -0.680 ----- 0.030 -1.347 -0.933 -0.584 RESID 83 (S): -0.265 -0.120 0.244 0.097 -0.888 0.200 RESID 84 (K): 1.505 0.156 -6.426 -1.155 -0.997 -0.628 RESID 85 (V): 0.587 ----- 0.639 0.878 0.356 0.823 RESID 86 (I): 1.562 ----- 1.941 0.187 -1.949 0.539 RESID 87 (G): 2.489 ----- 2.321 1.903 ----- -0.170 RESID 88 (G): -0.390 ----- 0.257 0.224 ----- -0.108 RESID 89 (F): -0.653 ----- 0.924 -2.265 0.420 0.130 RESID 90 (A): -8.405 ----- 1.141 3.442 -2.307 0.107 RESID 91 (G): -7.189 ----- 1.142 -0.428 ----- -0.628 RESID 92 (T): -1.215 ----- 4.806 1.453 0.411 -0.190 RESID 93 (A): -5.770 ----- ----- 2.367 -1.922 -0.214 RESID 94 (L): -2.142 ----- ----- 1.308 -0.588 0.223 RESID 95 (G): -3.107 ----- 2.252 2.708 ----- -0.159 RESID 96 (A): 0.821 ----- ----- 1.997 -0.752 -0.419 RESID 97 (W): -0.659 ----- -0.591 0.753 ----- 0.652 RESID 98 (L): -3.724 ----- 0.990 -0.707 -0.682 -0.809 RESID 99 (G): -4.747 ----- -0.058 0.588 ----- -0.665 RESID 100 (S): -2.096 ----- -1.166 -1.593 -0.793 -0.081 RESID 102 (P): ----- ----- 1.086 -1.132 0.772 ----- RESID 103 (S): 1.502 ----- -0.547 -0.325 -1.165 -0.402 DATA CS_STAT_INFO N RMS: 2.623 ppm Count: 99 Average Difference: 0.255 +/- 2.624 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 89 Average Difference: 0.013 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 1.589 ppm Count: 93 Average Difference: -0.649 +/- 1.458 ppm DATA CS_STAT_INFO CA RMS: 1.235 ppm Count: 100 Average Difference: -0.258 +/- 1.214 ppm DATA CS_STAT_INFO CB RMS: 1.132 ppm Count: 80 Average Difference: 0.864 +/- 0.736 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 99 Average Difference: 0.041 +/- 0.396 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.366 109.366 109.537 -0.171 RESID 2 (G): C 174.543 174.543 172.905 1.638 RESID 2 (G): CA 45.695 45.695 45.080 0.615 RESID 2 (G): H 8.271 8.271 8.450 -0.179 RESID 3 (K): N 121.129 121.129 121.757 -0.628 RESID 3 (K): HA 4.132 4.132 4.621 -0.489 RESID 3 (K): C 177.234 177.234 175.481 1.753 RESID 3 (K): CA 56.812 56.812 56.321 0.491 RESID 3 (K): CB 31.846 31.846 33.926 -2.080 RESID 3 (K): H 8.057 8.057 8.260 -0.203 RESID 4 (E): N 120.318 120.318 123.023 -2.705 RESID 4 (E): HA 4.155 4.155 4.318 -0.163 RESID 4 (E): C 176.857 176.857 176.907 -0.050 RESID 4 (E): CA 56.871 56.871 57.800 -0.929 RESID 4 (E): CB 28.388 28.388 30.133 -1.745 RESID 4 (E): H 8.398 8.398 8.846 -0.448 RESID 5 (S): N 115.504 115.504 113.759 1.745 RESID 5 (S): HA 3.843 3.843 4.629 -0.786 RESID 5 (S): C 175.337 175.337 174.606 0.731 RESID 5 (S): CA 58.524 58.524 58.290 0.234 RESID 5 (S): CB 63.360 63.360 64.938 -1.578 RESID 5 (S): H 8.089 8.089 8.316 -0.227 RESID 6 (G): N 110.761 110.761 109.440 1.321 RESID 6 (G): C 174.581 174.581 175.563 -0.982 RESID 6 (G): CA 45.566 45.566 44.592 0.974 RESID 6 (G): H 8.197 8.197 7.859 0.338 RESID 7 (W): N 121.800 121.800 123.207 -1.407 RESID 7 (W): HA 4.560 4.560 4.552 0.008 RESID 7 (W): C 176.920 176.920 176.114 0.806 RESID 7 (W): CA 58.081 58.081 58.713 -0.632 RESID 7 (W): CB 28.679 28.679 28.966 -0.287 RESID 7 (W): H 8.184 8.184 8.342 -0.158 RESID 8 (D): N 121.132 121.132 116.096 5.036 RESID 8 (D): HA 4.395 4.395 4.691 -0.296 RESID 8 (D): C 176.941 176.941 175.473 1.468 RESID 8 (D): CA 56.244 56.244 53.515 2.729 RESID 8 (D): CB 39.945 39.945 41.876 -1.931 RESID 8 (D): H 8.332 8.332 8.027 0.305 RESID 9 (S): N 116.148 116.148 116.378 -0.230 RESID 9 (S): HA 3.861 3.861 4.306 -0.445 RESID 9 (S): CA 60.081 60.081 58.872 1.209 RESID 9 (S): CB 62.255 62.255 63.458 -1.203 RESID 9 (S): H 8.129 8.129 8.311 -0.182 RESID 10 (G): N 110.747 110.747 111.381 -0.634 RESID 10 (G): C 174.682 174.682 175.997 -1.315 RESID 10 (G): CA 46.600 46.600 45.414 1.186 RESID 10 (G): H 8.216 8.216 8.482 -0.266 RESID 11 (R): N 121.405 121.405 121.099 0.306 RESID 11 (R): HA 3.857 3.857 4.083 -0.226 RESID 11 (R): C 178.328 178.328 178.740 -0.412 RESID 11 (R): CA 59.085 59.085 58.837 0.248 RESID 11 (R): CB 29.047 29.047 30.022 -0.975 RESID 11 (R): H 8.158 8.158 8.607 -0.449 RESID 12 (A): N 122.167 122.167 119.839 2.328 RESID 12 (A): HA 4.100 4.100 4.063 0.037 RESID 12 (A): C 180.129 180.129 179.206 0.923 RESID 12 (A): CA 54.392 54.392 54.482 -0.090 RESID 12 (A): CB 17.414 17.414 17.933 -0.519 RESID 12 (A): H 7.963 7.963 8.505 -0.542 RESID 13 (A): N 122.150 122.150 122.160 -0.010 RESID 13 (A): HA 4.037 4.037 3.961 0.076 RESID 13 (A): C 179.095 179.095 179.579 -0.484 RESID 13 (A): CA 54.716 54.716 55.044 -0.328 RESID 13 (A): CB 17.561 17.561 18.137 -0.577 RESID 13 (A): H 7.881 7.881 7.650 0.231 RESID 14 (V): N 117.107 117.107 116.112 0.995 RESID 14 (V): HA 3.480 3.480 3.557 -0.077 RESID 14 (V): C 177.586 177.586 177.643 -0.057 RESID 14 (V): CA 66.198 66.198 65.769 0.429 RESID 14 (V): CB 30.520 30.520 31.025 -0.505 RESID 14 (V): H 7.888 7.888 8.145 -0.257 RESID 15 (A): N 121.333 121.333 122.491 -1.158 RESID 15 (A): HA 3.981 3.981 3.947 0.034 RESID 15 (A): C 180.373 180.373 179.331 1.042 RESID 15 (A): CA 55.011 55.011 55.039 -0.028 RESID 15 (A): CB 17.252 17.252 17.889 -0.637 RESID 15 (A): H 8.037 8.037 7.905 0.132 RESID 16 (A): N 121.158 121.158 119.191 1.967 RESID 16 (A): HA 4.146 4.146 4.145 0.001 RESID 16 (A): C 179.828 179.828 178.803 1.025 RESID 16 (A): CA 54.451 54.451 54.660 -0.209 RESID 16 (A): CB 17.487 17.487 18.550 -1.063 RESID 16 (A): H 7.819 7.819 7.886 -0.067 RESID 17 (V): N 118.417 118.417 116.854 1.563 RESID 17 (V): HA 3.778 3.778 3.907 -0.129 RESID 17 (V): C 178.020 178.020 177.298 0.722 RESID 17 (V): CA 65.578 65.578 63.701 1.877 RESID 17 (V): CB 31.085 31.085 31.755 -0.670 RESID 17 (V): H 7.848 7.848 7.401 0.447 RESID 18 (V): N 119.240 119.240 118.484 0.756 RESID 18 (V): C 177.719 177.719 177.101 0.618 RESID 18 (V): CA 65.991 65.991 65.014 0.977 RESID 18 (V): CB 30.187 30.187 31.806 -1.619 RESID 18 (V): H 8.377 8.377 7.613 0.764 RESID 19 (G): N 106.009 106.009 107.300 -1.291 RESID 19 (G): C 176.212 176.212 174.225 1.987 RESID 19 (G): CA 46.244 46.244 45.985 0.259 RESID 19 (G): H 8.122 8.122 7.677 0.445 RESID 20 (G): N 110.216 110.216 113.391 -3.175 RESID 20 (G): C 174.097 174.097 174.613 -0.516 RESID 20 (G): CA 46.334 46.334 44.626 1.708 RESID 20 (G): H 8.039 8.039 7.954 0.085 RESID 21 (V): N 121.188 121.188 121.813 -0.625 RESID 21 (V): C 177.073 177.073 177.345 -0.272 RESID 21 (V): CA 62.574 62.574 66.152 -3.578 RESID 21 (V): CB 30.790 30.790 31.796 -1.006 RESID 21 (V): H 7.983 7.983 8.120 -0.137 RESID 23 (A): N 125.091 125.091 121.379 3.712 RESID 23 (A): HA 4.260 4.260 4.081 0.179 RESID 23 (A): C 179.523 179.523 180.175 -0.652 RESID 23 (A): CA 53.683 53.683 55.191 -1.508 RESID 23 (A): CB 16.383 16.383 18.111 -1.728 RESID 23 (A): H 8.036 8.036 8.360 -0.324 RESID 24 (V): N 118.793 118.793 117.500 1.293 RESID 24 (V): HA 3.708 3.708 3.587 0.121 RESID 24 (V): C 177.901 177.901 178.358 -0.457 RESID 24 (V): CA 65.430 65.430 66.574 -1.144 RESID 24 (V): CB 31.318 31.318 31.047 0.271 RESID 24 (V): H 8.195 8.195 8.123 0.072 RESID 25 (G): N 108.367 108.367 108.172 0.195 RESID 25 (G): C 175.424 175.424 175.681 -0.257 RESID 25 (G): CA 47.334 47.334 47.414 -0.080 RESID 25 (G): H 8.651 8.651 8.317 0.334 RESID 26 (T): N 116.448 116.448 119.890 -3.442 RESID 26 (T): C 176.843 176.843 177.006 -0.163 RESID 26 (T): CA 65.962 65.962 67.722 -1.760 RESID 26 (T): CB 68.414 68.414 68.797 -0.383 RESID 26 (T): H 7.975 7.975 8.364 -0.389 RESID 27 (V): N 122.810 122.810 120.617 2.193 RESID 27 (V): HA 3.719 3.719 3.582 0.137 RESID 27 (V): C 177.618 177.618 177.389 0.229 RESID 27 (V): CA 65.726 65.726 66.823 -1.097 RESID 27 (V): CB 30.667 30.667 31.410 -0.743 RESID 27 (V): H 7.559 7.559 8.010 -0.451 RESID 28 (L): N 119.566 119.566 120.873 -1.307 RESID 28 (L): HA 3.953 3.953 3.931 0.022 RESID 28 (L): C 179.666 179.666 178.805 0.861 RESID 28 (L): CA 57.845 57.845 58.410 -0.565 RESID 28 (L): CB 40.166 40.166 41.829 -1.663 RESID 28 (L): H 8.086 8.086 7.755 0.331 RESID 29 (V): N 119.468 119.468 118.068 1.400 RESID 29 (V): HA 3.653 3.653 3.537 0.116 RESID 29 (V): C 178.639 178.639 177.849 0.790 RESID 29 (V): CA 65.473 65.473 65.641 -0.168 RESID 29 (V): CB 30.609 30.609 31.056 -0.447 RESID 29 (V): H 8.066 8.066 8.455 -0.389 RESID 30 (A): N 124.255 124.255 123.110 1.145 RESID 30 (A): HA 4.165 4.165 3.916 0.249 RESID 30 (A): C 180.303 180.303 179.093 1.210 RESID 30 (A): CA 54.834 54.834 55.246 -0.412 RESID 30 (A): CB 17.708 17.708 18.530 -0.822 RESID 30 (A): H 7.688 7.688 7.798 -0.110 RESID 31 (L): N 118.268 118.268 117.316 0.952 RESID 31 (L): HA 4.141 4.141 3.947 0.194 RESID 31 (L): C 179.271 179.271 179.205 0.066 RESID 31 (L): CA 57.078 57.078 58.002 -0.924 RESID 31 (L): CB 40.902 40.902 41.194 -0.292 RESID 31 (L): H 8.326 8.326 8.008 0.318 RESID 32 (S): N 114.984 114.984 116.802 -1.818 RESID 32 (S): HA 3.952 3.952 4.088 -0.136 RESID 32 (S): C 176.284 176.284 176.001 0.283 RESID 32 (S): CA 60.885 60.885 61.125 -0.240 RESID 32 (S): CB 62.410 62.410 63.115 -0.705 RESID 32 (S): H 8.062 8.062 8.661 -0.599 RESID 33 (A): N 124.588 124.588 123.705 0.883 RESID 33 (A): HA 4.225 4.225 4.526 -0.301 RESID 33 (A): C 179.033 179.033 177.788 1.245 RESID 33 (A): CA 53.713 53.713 51.412 2.301 RESID 33 (A): CB 17.929 17.929 17.034 0.895 RESID 33 (A): H 7.813 7.813 7.906 -0.093 RESID 34 (M): N 116.808 116.808 119.859 -3.051 RESID 34 (M): HA 4.285 4.285 4.469 -0.184 RESID 34 (M): C 176.807 176.807 177.109 -0.302 RESID 34 (M): CA 56.576 56.576 57.216 -0.640 RESID 34 (M): CB 32.435 32.435 32.944 -0.509 RESID 34 (M): H 7.691 7.691 7.742 -0.051 RESID 35 (G): N 107.020 107.020 104.500 2.520 RESID 35 (G): C 174.493 174.493 174.085 0.408 RESID 35 (G): CA 45.065 45.065 45.114 -0.049 RESID 35 (G): H 7.793 7.793 7.826 -0.033 RESID 36 (F): N 120.285 120.285 119.159 1.126 RESID 36 (F): HA 4.507 4.507 4.052 0.455 RESID 36 (F): C 176.876 176.876 175.097 1.779 RESID 36 (F): CA 58.937 58.937 59.082 -0.145 RESID 36 (F): CB 38.178 38.178 38.096 0.082 RESID 36 (F): H 8.215 8.215 8.147 0.068 RESID 37 (T): N 114.008 114.008 113.426 0.582 RESID 37 (T): HA 4.080 4.080 4.511 -0.431 RESID 37 (T): C 175.751 175.751 173.979 1.772 RESID 37 (T): CA 64.220 64.220 60.932 3.288 RESID 37 (T): CB 68.514 68.514 70.168 -1.654 RESID 37 (T): H 8.111 8.111 7.546 0.565 RESID 38 (S): N 116.646 116.646 119.612 -2.966 RESID 38 (S): HA 3.918 3.918 4.440 -0.522 RESID 38 (S): C 176.744 176.744 174.352 2.392 RESID 38 (S): CA 59.911 59.911 59.185 0.726 RESID 38 (S): CB 62.624 62.624 63.335 -0.711 RESID 38 (S): H 8.079 8.079 8.550 -0.471 RESID 39 (V): N 121.929 121.929 124.140 -2.211 RESID 39 (V): HA 3.909 3.909 3.915 -0.006 RESID 39 (V): C 177.033 177.033 177.996 -0.963 RESID 39 (V): CA 64.988 64.988 65.468 -0.480 RESID 39 (V): CB 30.667 30.667 30.848 -0.180 RESID 39 (V): H 7.985 7.985 8.101 -0.116 RESID 40 (G): N 108.633 108.633 107.546 1.087 RESID 40 (G): C 176.038 176.038 176.702 -0.664 RESID 40 (G): CA 46.865 46.865 47.765 -0.900 RESID 40 (G): H 8.267 8.267 8.533 -0.266 RESID 41 (I): N 122.466 122.466 122.720 -0.254 RESID 41 (I): HA 3.871 3.871 3.709 0.162 RESID 41 (I): C 178.363 178.363 177.945 0.418 RESID 41 (I): CA 63.515 63.515 64.732 -1.217 RESID 41 (I): CB 37.238 37.238 37.710 -0.472 RESID 41 (I): H 7.865 7.865 7.803 0.062 RESID 42 (A): N 125.064 125.064 121.278 3.786 RESID 42 (A): HA 4.099 4.099 3.954 0.145 RESID 42 (A): C 179.385 179.385 179.434 -0.049 RESID 42 (A): CA 54.480 54.480 55.170 -0.690 RESID 42 (A): CB 17.487 17.487 17.780 -0.293 RESID 42 (A): H 7.930 7.930 8.169 -0.239 RESID 43 (A): N 120.594 120.594 120.360 0.234 RESID 43 (A): HA 3.937 3.937 4.092 -0.155 RESID 43 (A): C 179.088 179.088 180.036 -0.948 RESID 43 (A): CA 55.100 55.100 54.934 0.166 RESID 43 (A): CB 17.635 17.635 18.200 -0.565 RESID 43 (A): H 8.639 8.639 8.178 0.461 RESID 44 (S): N 113.012 113.012 115.552 -2.540 RESID 44 (S): HA 3.966 3.966 4.230 -0.264 RESID 44 (S): C 176.898 176.898 176.866 0.032 RESID 44 (S): CA 61.139 61.139 61.667 -0.528 RESID 44 (S): CB 62.347 62.347 62.544 -0.197 RESID 44 (S): H 8.193 8.193 8.236 -0.043 RESID 45 (S): N 118.714 118.714 119.300 -0.586 RESID 45 (S): HA 3.975 3.975 4.172 -0.197 RESID 45 (S): C 177.131 177.131 176.579 0.552 RESID 45 (S): CA 61.210 61.210 62.393 -1.183 RESID 45 (S): CB 62.255 62.255 63.237 -0.982 RESID 45 (S): H 7.944 7.944 8.054 -0.110 RESID 46 (I): N 122.912 122.912 117.953 4.959 RESID 46 (I): HA 3.757 3.757 3.882 -0.125 RESID 46 (I): C 177.813 177.813 176.983 0.830 RESID 46 (I): CA 64.191 64.191 64.183 0.008 RESID 46 (I): CB 36.926 36.926 37.645 -0.719 RESID 46 (I): H 8.028 8.028 8.189 -0.161 RESID 47 (A): N 122.990 122.990 122.429 0.561 RESID 47 (A): HA 3.956 3.956 4.081 -0.125 RESID 47 (A): C 180.294 180.294 178.877 1.417 RESID 47 (A): CA 54.338 54.338 54.447 -0.109 RESID 47 (A): CB 17.702 17.702 18.376 -0.674 RESID 47 (A): H 8.333 8.333 7.766 0.567 RESID 48 (A): N 121.988 121.988 120.409 1.579 RESID 48 (A): HA 4.068 4.068 4.153 -0.085 RESID 48 (A): CA 54.421 54.421 53.782 0.639 RESID 48 (A): CB 17.702 17.702 19.306 -1.604 RESID 48 (A): H 7.879 7.879 7.899 -0.020 RESID 49 (K): N 119.094 119.094 115.745 3.349 RESID 49 (K): HA 4.146 4.146 3.870 0.276 RESID 49 (K): C 179.649 179.649 177.673 1.976 RESID 49 (K): CA 57.157 57.157 58.811 -1.654 RESID 49 (K): CB 31.330 31.330 31.236 0.094 RESID 49 (K): H 7.727 7.727 8.621 -0.894 RESID 50 (M): N 120.498 120.498 119.409 1.089 RESID 50 (M): HA 4.156 4.156 4.496 -0.340 RESID 50 (M): C 177.949 177.949 176.027 1.922 RESID 50 (M): CA 57.136 57.136 55.767 1.369 RESID 50 (M): CB 31.922 31.922 31.318 0.604 RESID 50 (M): H 8.395 8.395 7.954 0.441 RESID 51 (M): N 117.689 117.689 121.267 -3.578 RESID 51 (M): HA 4.222 4.222 4.620 -0.398 RESID 51 (M): C 177.674 177.674 176.479 1.195 RESID 51 (M): CA 57.638 57.638 54.898 2.740 RESID 51 (M): CB 31.785 31.785 34.749 -2.964 RESID 51 (M): H 8.234 8.234 8.431 -0.197 RESID 52 (S): N 114.385 114.385 116.191 -1.806 RESID 52 (S): HA 4.001 4.001 4.299 -0.298 RESID 52 (S): C 176.079 176.079 174.194 1.885 RESID 52 (S): CA 59.911 59.911 58.965 0.946 RESID 52 (S): CB 62.624 62.624 63.728 -1.104 RESID 52 (S): H 7.893 7.893 8.382 -0.489 RESID 53 (T): N 117.304 117.304 118.145 -0.841 RESID 53 (T): HA 4.104 4.104 4.013 0.091 RESID 53 (T): C 175.436 175.436 175.218 0.218 RESID 53 (T): CA 64.220 64.220 63.661 0.559 RESID 53 (T): CB 68.514 68.514 68.657 -0.143 RESID 53 (T): H 7.794 7.794 8.240 -0.446 RESID 54 (A): N 125.382 125.382 129.043 -3.661 RESID 54 (A): HA 4.094 4.094 4.025 0.069 RESID 54 (A): C 178.328 178.328 176.805 1.523 RESID 54 (A): CA 54.096 54.096 52.758 1.338 RESID 54 (A): CB 17.708 17.708 18.415 -0.707 RESID 54 (A): H 8.204 8.204 8.385 -0.181 RESID 55 (A): N 119.929 119.929 127.504 -7.575 RESID 55 (A): HA 4.125 4.125 4.252 -0.127 RESID 55 (A): C 179.183 179.183 176.701 2.482 RESID 55 (A): CA 54.037 54.037 52.440 1.597 RESID 55 (A): CB 17.708 17.708 17.826 -0.118 RESID 55 (A): H 7.951 7.951 8.760 -0.809 RESID 56 (I): N 117.016 117.016 119.865 -2.849 RESID 56 (I): HA 3.950 3.950 4.301 -0.351 RESID 56 (I): C 177.222 177.222 176.718 0.504 RESID 56 (I): CA 62.184 62.184 60.912 1.272 RESID 56 (I): CB 37.073 37.073 38.847 -1.774 RESID 56 (I): H 7.561 7.561 8.410 -0.849 RESID 57 (A): N 124.191 124.191 123.333 0.858 RESID 57 (A): HA 4.177 4.177 4.071 0.106 RESID 57 (A): C 178.190 178.190 175.989 2.201 RESID 57 (A): CA 53.536 53.536 52.591 0.945 RESID 57 (A): CB 17.929 17.929 17.747 0.182 RESID 57 (A): H 7.982 7.982 8.195 -0.213 RESID 58 (N): N 116.132 116.132 116.001 0.131 RESID 58 (N): HA 4.673 4.673 4.751 -0.078 RESID 58 (N): C 176.344 176.344 175.628 0.716 RESID 58 (N): CA 53.477 53.477 53.175 0.302 RESID 58 (N): CB 38.472 38.472 39.919 -1.447 RESID 58 (N): H 8.113 8.113 8.292 -0.179 RESID 59 (G): N 108.808 108.808 111.363 -2.555 RESID 59 (G): C 174.958 174.958 173.927 1.031 RESID 59 (G): CA 45.655 45.655 45.670 -0.016 RESID 59 (G): H 8.152 8.152 8.609 -0.457 RESID 60 (G): N 108.832 108.832 111.350 -2.518 RESID 60 (G): C 174.631 174.631 173.727 0.904 RESID 60 (G): CA 45.419 45.419 44.905 0.514 RESID 60 (G): H 8.218 8.218 8.342 -0.124 RESID 61 (G): N 108.966 108.966 110.754 -1.788 RESID 61 (G): C 174.594 174.594 173.712 0.882 RESID 61 (G): CA 45.360 45.360 44.620 0.740 RESID 61 (G): H 8.175 8.175 7.897 0.278 RESID 62 (V): N 120.209 120.209 120.260 -0.051 RESID 62 (V): HA 4.006 4.006 3.887 0.119 RESID 62 (V): C 176.077 176.077 176.873 -0.796 RESID 62 (V): CA 62.390 62.390 64.424 -2.034 RESID 62 (V): CB 31.698 31.698 32.090 -0.392 RESID 62 (V): H 7.882 7.882 8.406 -0.524 RESID 63 (A): N 126.966 126.966 120.487 6.479 RESID 63 (A): HA 4.026 4.026 4.166 -0.140 RESID 63 (A): C 178.064 178.064 176.021 2.043 RESID 63 (A): CA 52.503 52.503 52.517 -0.014 RESID 63 (A): CB 18.225 18.225 17.169 1.056 RESID 63 (A): H 8.237 8.237 8.059 0.178 RESID 64 (A): N 123.432 123.432 126.007 -2.575 RESID 64 (A): HA 4.015 4.015 4.460 -0.445 RESID 64 (A): C 178.995 178.995 177.398 1.597 RESID 64 (A): CA 54.421 54.421 52.159 2.262 RESID 64 (A): CB 18.003 18.003 20.307 -2.304 RESID 64 (A): H 8.421 8.421 7.967 0.454 RESID 65 (G): N 105.577 105.577 107.961 -2.384 RESID 65 (G): C 176.367 176.367 174.966 1.401 RESID 65 (G): CA 46.244 46.244 44.005 2.239 RESID 65 (G): H 8.448 8.448 7.696 0.752 RESID 66 (S): N 117.656 117.656 115.321 2.335 RESID 66 (S): HA 4.394 4.394 4.093 0.301 RESID 66 (S): C 176.329 176.329 176.565 -0.236 RESID 66 (S): CA 60.236 60.236 61.229 -0.993 RESID 66 (S): CB 62.476 62.476 63.178 -0.702 RESID 66 (S): H 7.899 7.899 8.507 -0.608 RESID 67 (L): N 122.743 122.743 121.672 1.071 RESID 67 (L): HA 4.050 4.050 3.994 0.056 RESID 67 (L): C 178.442 178.442 178.588 -0.146 RESID 67 (L): CA 57.520 57.520 57.783 -0.263 RESID 67 (L): CB 40.681 40.681 41.577 -0.896 RESID 67 (L): H 7.955 7.955 7.733 0.222 RESID 68 (V): N 118.400 118.400 118.482 -0.082 RESID 68 (V): HA 3.471 3.471 3.498 -0.027 RESID 68 (V): C 177.297 177.297 177.071 0.226 RESID 68 (V): CA 66.670 66.670 65.672 0.998 RESID 68 (V): CB 30.520 30.520 31.542 -1.022 RESID 68 (V): H 8.039 8.039 8.037 0.002 RESID 69 (A): N 121.927 121.927 122.194 -0.267 RESID 69 (A): HA 4.205 4.205 4.010 0.195 RESID 69 (A): C 181.258 181.258 179.522 1.736 RESID 69 (A): CA 54.982 54.982 55.379 -0.397 RESID 69 (A): CB 17.414 17.414 18.043 -0.629 RESID 69 (A): H 7.631 7.631 7.802 -0.171 RESID 70 (I): N 119.782 119.782 119.247 0.535 RESID 70 (I): HA 3.796 3.796 3.741 0.055 RESID 70 (I): C 178.253 178.253 177.890 0.363 RESID 70 (I): CA 64.352 64.352 64.251 0.101 RESID 70 (I): CB 37.073 37.073 37.888 -0.814 RESID 70 (I): H 7.841 7.841 7.758 0.083 RESID 71 (L): N 120.841 120.841 122.057 -1.216 RESID 71 (L): HA 3.937 3.937 3.793 0.144 RESID 71 (L): C 179.234 179.234 178.665 0.569 RESID 71 (L): CA 57.845 57.845 58.700 -0.855 RESID 71 (L): CB 40.019 40.019 41.911 -1.892 RESID 71 (L): H 8.190 8.190 8.343 -0.153 RESID 72 (Q): N 117.558 117.558 117.407 0.151 RESID 72 (Q): HA 3.969 3.969 3.963 0.006 RESID 72 (Q): C 178.530 178.530 178.461 0.069 RESID 72 (Q): CA 58.819 58.819 58.482 0.337 RESID 72 (Q): CB 27.280 27.280 27.820 -0.540 RESID 72 (Q): H 8.489 8.489 8.310 0.179 RESID 73 (S): N 116.103 116.103 116.440 -0.337 RESID 73 (S): HA 4.233 4.233 4.125 0.108 RESID 73 (S): C 177.243 177.243 176.715 0.528 RESID 73 (S): CA 61.044 61.044 61.669 -0.625 RESID 73 (S): CB 62.257 62.257 62.829 -0.572 RESID 73 (S): H 7.855 7.855 8.073 -0.218 RESID 74 (V): N 120.362 120.362 121.034 -0.672 RESID 74 (V): C 177.979 177.979 177.491 0.488 RESID 74 (V): CA 65.106 65.106 66.053 -0.947 RESID 74 (V): CB 30.741 30.741 31.593 -0.852 RESID 74 (V): H 8.030 8.030 8.275 -0.245 RESID 75 (G): N 108.223 108.223 107.465 0.758 RESID 75 (G): C 174.913 174.913 175.512 -0.599 RESID 75 (G): CA 46.777 46.777 47.134 -0.357 RESID 75 (G): H 8.369 8.369 7.889 0.480 RESID 76 (A): N 123.550 123.550 124.226 -0.676 RESID 76 (A): HA 4.094 4.094 3.998 0.096 RESID 76 (A): CA 54.598 54.598 54.940 -0.342 RESID 76 (A): CB 17.623 17.623 18.459 -0.836 RESID 76 (A): H 8.115 8.115 8.334 -0.219 RESID 77 (A): N 120.410 120.410 120.741 -0.331 RESID 77 (A): C 178.988 178.988 179.462 -0.474 RESID 77 (A): CA 54.836 54.836 55.398 -0.562 RESID 77 (A): CB 17.510 17.510 18.110 -0.600 RESID 77 (A): H 8.632 8.632 8.612 0.020 RESID 78 (G): N 105.706 105.706 107.043 -1.337 RESID 78 (G): C 175.939 175.939 175.807 0.132 RESID 78 (G): CA 46.118 46.118 46.729 -0.611 RESID 78 (G): H 8.196 8.196 7.879 0.317 RESID 79 (L): N 124.128 124.128 121.838 2.290 RESID 79 (L): CA 57.402 57.402 57.811 -0.409 RESID 79 (L): CB 40.387 40.387 42.038 -1.651 RESID 79 (L): H 8.449 8.449 8.113 0.336 RESID 80 (S): N 116.251 116.251 115.159 1.092 RESID 80 (S): C 179.153 179.153 176.696 2.457 RESID 80 (S): CA 61.023 61.023 61.447 -0.423 RESID 80 (S): CB 62.255 62.255 62.742 -0.487 RESID 80 (S): H 8.120 8.120 8.235 -0.115 RESID 81 (V): N 119.310 119.310 121.642 -2.332 RESID 81 (V): C 177.652 177.652 178.387 -0.735 RESID 81 (V): CA 65.076 65.076 66.276 -1.200 RESID 81 (V): CB 31.330 31.330 30.826 0.504 RESID 81 (V): H 7.955 7.955 8.194 -0.239 RESID 82 (T): N 115.535 115.535 116.712 -1.177 RESID 82 (T): C 176.571 176.571 176.708 -0.137 RESID 82 (T): CA 66.434 66.434 67.353 -0.919 RESID 82 (T): CB 67.742 67.742 68.654 -0.912 RESID 82 (T): H 7.888 7.888 8.545 -0.657 RESID 83 (S): N 116.537 116.537 117.818 -1.281 RESID 83 (S): HA 4.040 4.040 4.003 0.037 RESID 83 (S): C 176.761 176.761 176.507 0.254 RESID 83 (S): CA 61.564 61.564 61.620 -0.056 RESID 83 (S): CB 62.009 62.009 62.372 -0.363 RESID 83 (S): H 8.212 8.212 8.153 0.059 RESID 84 (K): N 122.353 122.353 121.777 0.576 RESID 84 (K): HA 4.119 4.119 3.972 0.147 RESID 84 (K): C 172.812 172.812 179.499 -6.687 RESID 84 (K): CA 58.435 58.435 59.321 -0.886 RESID 84 (K): CB 31.477 31.477 32.589 -1.112 RESID 84 (K): H 7.642 7.642 8.273 -0.631 RESID 85 (V): N 119.348 119.348 116.484 2.864 RESID 85 (V): C 177.948 177.948 177.373 0.575 RESID 85 (V): CA 65.389 65.389 65.053 0.336 RESID 85 (V): CB 31.846 31.846 31.272 0.574 RESID 85 (V): H 8.414 8.414 7.818 0.596 RESID 86 (I): N 118.769 118.769 119.320 -0.551 RESID 86 (I): C 177.972 177.972 176.750 1.222 RESID 86 (I): CA 63.837 63.837 62.543 1.294 RESID 86 (I): CB 36.632 36.632 38.405 -1.773 RESID 86 (I): H 8.169 8.169 7.801 0.368 RESID 87 (G): N 107.955 107.955 108.288 -0.333 RESID 87 (G): C 176.571 176.571 175.207 1.364 RESID 87 (G): CA 46.511 46.511 45.020 1.491 RESID 87 (G): H 8.182 8.182 7.989 0.193 RESID 88 (G): N 109.117 109.117 107.583 1.534 RESID 88 (G): C 175.524 175.524 173.902 1.622 RESID 88 (G): CA 45.832 45.832 46.144 -0.312 RESID 88 (G): H 7.953 7.953 7.795 0.158 RESID 89 (F): N 121.100 121.100 119.787 1.313 RESID 89 (F): C 176.367 176.367 173.526 2.841 RESID 89 (F): CA 56.900 56.900 57.151 -0.251 RESID 89 (F): CB 38.832 38.832 42.266 -3.434 RESID 89 (F): H 8.000 8.000 7.906 0.094 RESID 90 (A): N 122.834 122.834 125.368 -2.534 RESID 90 (A): C 178.348 178.348 175.384 2.964 RESID 90 (A): CA 55.277 55.277 52.452 2.825 RESID 90 (A): CB 17.414 17.414 19.330 -1.916 RESID 90 (A): H 8.322 8.322 8.079 0.243 RESID 91 (G): N 106.688 106.688 111.062 -4.374 RESID 91 (G): C 175.878 175.878 174.422 1.456 RESID 91 (G): CA 45.626 45.626 46.366 -0.740 RESID 91 (G): H 8.000 8.000 7.865 0.135 RESID 92 (T): N 115.689 115.689 117.565 -1.876 RESID 92 (T): C 178.476 178.476 173.948 4.528 RESID 92 (T): CA 63.364 63.364 64.146 -0.782 RESID 92 (T): CB 69.619 69.619 69.149 0.470 RESID 92 (T): H 7.754 7.754 7.947 -0.193 RESID 93 (A): N 124.835 124.835 121.296 3.539 RESID 93 (A): CA 54.311 54.311 51.542 2.769 RESID 93 (A): CB 17.679 17.679 20.708 -3.029 RESID 93 (A): H 7.919 7.919 7.685 0.234 RESID 94 (L): N 117.445 117.445 120.699 -3.254 RESID 94 (L): CA 56.782 56.782 56.247 0.535 RESID 94 (L): CB 40.902 40.902 43.094 -2.192 RESID 94 (L): H 8.037 8.037 8.678 -0.641 RESID 95 (G): N 106.296 106.296 108.525 -2.229 RESID 95 (G): C 175.851 175.851 173.599 2.252 RESID 95 (G): CA 46.570 46.570 44.437 2.133 RESID 95 (G): H 7.900 7.900 8.052 -0.152 RESID 96 (A): N 123.872 123.872 120.546 3.326 RESID 96 (A): CA 54.126 54.126 52.230 1.895 RESID 96 (A): CB 17.587 17.587 19.294 -1.707 RESID 96 (A): H 7.804 7.804 7.985 -0.181 RESID 97 (W): N 120.348 120.348 121.142 -0.794 RESID 97 (W): C 176.857 176.857 175.530 1.327 RESID 97 (W): CA 56.900 56.900 57.267 -0.367 RESID 97 (W): H 8.385 8.385 8.284 0.101 RESID 98 (L): N 117.756 117.756 127.549 -9.793 RESID 98 (L): C 177.659 177.659 176.977 0.682 RESID 98 (L): CA 55.103 55.103 55.844 -0.741 RESID 98 (L): CB 41.418 41.418 42.128 -0.710 RESID 98 (L): H 7.880 7.880 8.321 -0.441 RESID 99 (G): N 107.285 107.285 111.355 -4.070 RESID 99 (G): C 173.815 173.815 173.068 0.747 RESID 99 (G): CA 44.947 44.947 45.212 -0.265 RESID 99 (G): H 7.694 7.694 8.383 -0.689 RESID 100 (S): N 117.139 117.139 116.230 0.909 RESID 100 (S): C 172.179 172.179 172.881 -0.702 RESID 100 (S): CA 56.015 56.015 56.091 -0.076 RESID 100 (S): CB 62.771 62.771 63.605 -0.834 RESID 100 (S): H 8.030 8.030 7.915 0.115 RESID 102 (P): C 177.073 177.073 176.340 0.733 RESID 102 (P): CA 62.199 62.199 62.520 -0.321 RESID 102 (P): CB 31.211 31.211 32.531 -1.320 RESID 103 (S): N 117.115 117.115 117.374 -0.259 RESID 103 (S): C 173.898 173.898 174.351 -0.453 RESID 103 (S): CA 57.904 57.904 58.185 -0.281 RESID 103 (S): CB 63.360 63.360 63.999 -0.639 RESID 103 (S): H 8.345 8.345 8.346 -0.001 N HA C CA CB H RESID 3 (K): -0.628 -0.489 1.753 0.491 -2.080 -0.203 RESID 4 (E): -2.705 -0.163 -0.050 -0.929 -1.745 -0.448 RESID 5 (S): 1.745 -0.786 0.731 0.234 -1.578 -0.227 RESID 6 (G): 1.321 ----- -0.982 0.974 ----- 0.338 RESID 7 (W): -1.407 0.008 0.806 -0.632 -0.287 -0.158 RESID 8 (D): 5.036 -0.296 1.468 2.729 -1.931 0.305 RESID 9 (S): -0.230 -0.445 ----- 1.209 -1.203 -0.182 RESID 10 (G): -0.634 ----- -1.315 1.186 ----- -0.266 RESID 11 (R): 0.306 -0.226 -0.412 0.248 -0.975 -0.449 RESID 12 (A): 2.328 0.037 0.923 -0.090 -0.519 -0.542 RESID 13 (A): -0.010 0.076 -0.484 -0.328 -0.577 0.231 RESID 14 (V): 0.995 -0.077 -0.057 0.429 -0.505 -0.257 RESID 15 (A): -1.158 0.034 1.042 -0.028 -0.637 0.132 RESID 16 (A): 1.967 0.001 1.025 -0.209 -1.063 -0.067 RESID 17 (V): 1.563 -0.129 0.722 1.877 -0.670 0.447 RESID 18 (V): 0.756 ----- 0.618 0.977 -1.619 0.764 RESID 19 (G): -1.291 ----- 1.987 0.259 ----- 0.445 RESID 20 (G): -3.175 ----- -0.516 1.708 ----- 0.085 RESID 21 (V): -0.625 ----- -0.272 -3.578 -1.006 -0.137 RESID 23 (A): 3.712 0.179 -0.652 -1.508 -1.728 -0.324 RESID 24 (V): 1.293 0.121 -0.457 -1.144 0.271 0.072 RESID 25 (G): 0.195 ----- -0.257 -0.080 ----- 0.334 RESID 26 (T): -3.442 ----- -0.163 -1.760 -0.383 -0.389 RESID 27 (V): 2.193 0.137 0.229 -1.097 -0.743 -0.451 RESID 28 (L): -1.307 0.022 0.861 -0.565 -1.663 0.331 RESID 29 (V): 1.400 0.116 0.790 -0.168 -0.447 -0.389 RESID 30 (A): 1.145 0.249 1.210 -0.412 -0.822 -0.110 RESID 31 (L): 0.952 0.194 0.066 -0.924 -0.292 0.318 RESID 32 (S): -1.818 -0.136 0.283 -0.240 -0.705 -0.599 RESID 33 (A): 0.883 -0.301 1.245 2.301 0.895 -0.093 RESID 34 (M): -3.051 -0.184 -0.302 -0.640 -0.509 -0.051 RESID 35 (G): 2.520 ----- 0.408 -0.049 ----- -0.033 RESID 36 (F): 1.126 0.455 1.779 -0.145 0.082 0.068 RESID 37 (T): 0.582 -0.431 1.772 3.288 -1.654 0.565 RESID 38 (S): -2.966 -0.522 2.392 0.726 -0.711 -0.471 RESID 39 (V): -2.211 -0.006 -0.963 -0.480 -0.180 -0.116 RESID 40 (G): 1.087 ----- -0.664 -0.900 ----- -0.266 RESID 41 (I): -0.254 0.162 0.418 -1.217 -0.472 0.062 RESID 42 (A): 3.786 0.145 -0.049 -0.690 -0.293 -0.239 RESID 43 (A): 0.234 -0.155 -0.948 0.166 -0.565 0.461 RESID 44 (S): -2.540 -0.264 0.032 -0.528 -0.197 -0.043 RESID 45 (S): -0.586 -0.197 0.552 -1.183 -0.982 -0.110 RESID 46 (I): 4.959 -0.125 0.830 0.008 -0.719 -0.161 RESID 47 (A): 0.561 -0.125 1.417 -0.109 -0.674 0.567 RESID 48 (A): 1.579 -0.085 ----- 0.639 -1.604 -0.020 RESID 49 (K): 3.349 0.276 1.976 -1.654 0.094 -0.894 RESID 50 (M): 1.089 -0.340 1.922 1.369 0.604 0.441 RESID 51 (M): -3.578 -0.398 1.195 2.740 -2.964 -0.197 RESID 52 (S): -1.806 -0.298 1.885 0.946 -1.104 -0.489 RESID 53 (T): -0.841 0.091 0.218 0.559 -0.143 -0.446 RESID 54 (A): -3.661 0.069 1.523 1.338 -0.707 -0.181 RESID 55 (A): -7.575 -0.127 2.482 1.597 -0.118 -0.809 RESID 56 (I): -2.849 -0.351 0.504 1.272 -1.774 -0.849 RESID 57 (A): 0.858 0.106 2.201 0.945 0.182 -0.213 RESID 58 (N): 0.131 -0.078 0.716 0.302 -1.447 -0.179 RESID 59 (G): -2.555 ----- 1.031 -0.016 ----- -0.457 RESID 60 (G): -2.518 ----- 0.904 0.514 ----- -0.124 RESID 61 (G): -1.788 ----- 0.882 0.740 ----- 0.278 RESID 62 (V): -0.051 0.119 -0.796 -2.034 -0.392 -0.524 RESID 63 (A): 6.479 -0.140 2.043 -0.014 1.056 0.178 RESID 64 (A): -2.575 -0.445 1.597 2.262 -2.304 0.454 RESID 65 (G): -2.384 ----- 1.401 2.239 ----- 0.752 RESID 66 (S): 2.335 0.301 -0.236 -0.993 -0.702 -0.608 RESID 67 (L): 1.071 0.056 -0.146 -0.263 -0.896 0.222 RESID 68 (V): -0.082 -0.027 0.226 0.998 -1.022 0.002 RESID 69 (A): -0.267 0.195 1.736 -0.397 -0.629 -0.171 RESID 70 (I): 0.535 0.055 0.363 0.101 -0.814 0.083 RESID 71 (L): -1.216 0.144 0.569 -0.855 -1.892 -0.153 RESID 72 (Q): 0.151 0.006 0.069 0.337 -0.540 0.179 RESID 73 (S): -0.337 0.108 0.528 -0.625 -0.572 -0.218 RESID 74 (V): -0.672 ----- 0.488 -0.947 -0.852 -0.245 RESID 75 (G): 0.758 ----- -0.599 -0.357 ----- 0.480 RESID 76 (A): -0.676 0.096 ----- -0.342 -0.836 -0.219 RESID 77 (A): -0.331 ----- -0.474 -0.562 -0.600 0.020 RESID 78 (G): -1.337 ----- 0.132 -0.611 ----- 0.317 RESID 79 (L): 2.290 ----- ----- -0.409 -1.651 0.336 RESID 80 (S): 1.092 ----- 2.457 -0.423 -0.487 -0.115 RESID 81 (V): -2.332 ----- -0.735 -1.200 0.504 -0.239 RESID 82 (T): -1.177 ----- -0.137 -0.919 -0.912 -0.657 RESID 83 (S): -1.281 0.037 0.254 -0.056 -0.363 0.059 RESID 84 (K): 0.576 0.147 -6.687 -0.886 -1.112 -0.631 RESID 85 (V): 2.864 ----- 0.575 0.336 0.574 0.596 RESID 86 (I): -0.551 ----- 1.222 1.294 -1.773 0.368 RESID 87 (G): -0.333 ----- 1.364 1.491 ----- 0.193 RESID 88 (G): 1.534 ----- 1.622 -0.312 ----- 0.158 RESID 89 (F): 1.313 ----- 2.841 -0.251 -3.434 0.094 RESID 90 (A): -2.534 ----- 2.964 2.825 -1.916 0.243 RESID 91 (G): -4.374 ----- 1.456 -0.740 ----- 0.135 RESID 92 (T): -1.876 ----- 4.528 -0.782 0.470 -0.193 RESID 93 (A): 3.539 ----- ----- 2.769 -3.029 0.234 RESID 94 (L): -3.254 ----- ----- 0.535 -2.192 -0.641 RESID 95 (G): -2.229 ----- 2.252 2.133 ----- -0.152 RESID 96 (A): 3.326 ----- ----- 1.895 -1.707 -0.181 RESID 97 (W): -0.794 ----- 1.327 -0.367 ----- 0.101 RESID 98 (L): -9.793 ----- 0.682 -0.741 -0.710 -0.441 RESID 99 (G): -4.070 ----- 0.747 -0.265 ----- -0.689 RESID 100 (S): 0.909 ----- -0.702 -0.076 -0.834 0.115 RESID 102 (P): ----- ----- 0.733 -0.321 -1.320 ----- RESID 103 (S): -0.259 ----- -0.453 -0.281 -0.639 -0.001 DATA CS_STAT_INFO N RMS: 2.444 ppm Count: 99 Average Difference: 0.240 +/- 2.445 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 89 Average Difference: 0.021 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 1.441 ppm Count: 93 Average Difference: -0.636 +/- 1.300 ppm DATA CS_STAT_INFO CA RMS: 1.182 ppm Count: 100 Average Difference: -0.143 +/- 1.180 ppm DATA CS_STAT_INFO CB RMS: 1.209 ppm Count: 80 Average Difference: 0.867 +/- 0.848 ppm DATA CS_STAT_INFO HN RMS: 0.364 ppm Count: 99 Average Difference: 0.064 +/- 0.360 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.366 109.366 111.219 -1.853 RESID 2 (G): C 174.543 174.543 173.467 1.076 RESID 2 (G): CA 45.695 45.695 45.845 -0.150 RESID 2 (G): H 8.271 8.271 8.602 -0.331 RESID 3 (K): N 121.129 121.129 121.174 -0.045 RESID 3 (K): HA 4.132 4.132 4.370 -0.238 RESID 3 (K): C 177.234 177.234 175.195 2.039 RESID 3 (K): CA 56.812 56.812 55.646 1.166 RESID 3 (K): CB 31.846 31.846 34.302 -2.456 RESID 3 (K): H 8.057 8.057 7.986 0.071 RESID 4 (E): N 120.318 120.318 124.758 -4.440 RESID 4 (E): HA 4.155 4.155 4.520 -0.365 RESID 4 (E): C 176.857 176.857 174.923 1.934 RESID 4 (E): CA 56.871 56.871 56.854 0.017 RESID 4 (E): CB 28.388 28.388 30.114 -1.726 RESID 4 (E): H 8.398 8.398 8.652 -0.254 RESID 5 (S): N 115.504 115.504 118.576 -3.072 RESID 5 (S): HA 3.843 3.843 4.652 -0.809 RESID 5 (S): C 175.337 175.337 174.578 0.759 RESID 5 (S): CA 58.524 58.524 57.786 0.738 RESID 5 (S): CB 63.360 63.360 64.063 -0.703 RESID 5 (S): H 8.089 8.089 8.158 -0.069 RESID 6 (G): N 110.761 110.761 114.590 -3.829 RESID 6 (G): C 174.581 174.581 173.855 0.726 RESID 6 (G): CA 45.566 45.566 45.886 -0.320 RESID 6 (G): H 8.197 8.197 8.479 -0.282 RESID 7 (W): N 121.800 121.800 124.694 -2.894 RESID 7 (W): HA 4.560 4.560 4.854 -0.294 RESID 7 (W): C 176.920 176.920 175.075 1.845 RESID 7 (W): CA 58.081 58.081 57.187 0.894 RESID 7 (W): CB 28.679 28.679 29.301 -0.622 RESID 7 (W): H 8.184 8.184 8.438 -0.254 RESID 8 (D): N 121.132 121.132 122.442 -1.310 RESID 8 (D): HA 4.395 4.395 4.819 -0.424 RESID 8 (D): C 176.941 176.941 175.680 1.261 RESID 8 (D): CA 56.244 56.244 53.291 2.953 RESID 8 (D): CB 39.945 39.945 43.044 -3.099 RESID 8 (D): H 8.332 8.332 8.068 0.264 RESID 9 (S): N 116.148 116.148 115.922 0.226 RESID 9 (S): HA 3.861 3.861 4.474 -0.613 RESID 9 (S): CA 60.081 60.081 58.357 1.724 RESID 9 (S): CB 62.255 62.255 64.993 -2.738 RESID 9 (S): H 8.129 8.129 8.762 -0.633 RESID 10 (G): N 110.747 110.747 109.747 1.000 RESID 10 (G): C 174.682 174.682 174.795 -0.113 RESID 10 (G): CA 46.600 46.600 44.627 1.974 RESID 10 (G): H 8.216 8.216 7.907 0.309 RESID 11 (R): N 121.405 121.405 124.133 -2.728 RESID 11 (R): HA 3.857 3.857 4.166 -0.309 RESID 11 (R): C 178.328 178.328 178.311 0.017 RESID 11 (R): CA 59.085 59.085 57.997 1.088 RESID 11 (R): CB 29.047 29.047 30.354 -1.307 RESID 11 (R): H 8.158 8.158 8.688 -0.530 RESID 12 (A): N 122.167 122.167 121.530 0.637 RESID 12 (A): HA 4.100 4.100 4.012 0.088 RESID 12 (A): C 180.129 180.129 179.176 0.953 RESID 12 (A): CA 54.392 54.392 54.586 -0.194 RESID 12 (A): CB 17.414 17.414 17.934 -0.520 RESID 12 (A): H 7.963 7.963 8.455 -0.492 RESID 13 (A): N 122.150 122.150 121.181 0.969 RESID 13 (A): HA 4.037 4.037 3.849 0.188 RESID 13 (A): C 179.095 179.095 179.521 -0.426 RESID 13 (A): CA 54.716 54.716 54.784 -0.068 RESID 13 (A): CB 17.561 17.561 18.031 -0.470 RESID 13 (A): H 7.881 7.881 7.438 0.443 RESID 14 (V): N 117.107 117.107 119.122 -2.015 RESID 14 (V): HA 3.480 3.480 3.532 -0.052 RESID 14 (V): C 177.586 177.586 178.026 -0.440 RESID 14 (V): CA 66.198 66.198 66.636 -0.438 RESID 14 (V): CB 30.520 30.520 31.226 -0.706 RESID 14 (V): H 7.888 7.888 8.105 -0.217 RESID 15 (A): N 121.333 121.333 121.513 -0.180 RESID 15 (A): HA 3.981 3.981 3.938 0.043 RESID 15 (A): C 180.373 180.373 179.396 0.977 RESID 15 (A): CA 55.011 55.011 55.157 -0.146 RESID 15 (A): CB 17.252 17.252 17.729 -0.477 RESID 15 (A): H 8.037 8.037 7.756 0.281 RESID 16 (A): N 121.158 121.158 119.042 2.116 RESID 16 (A): HA 4.146 4.146 4.105 0.041 RESID 16 (A): C 179.828 179.828 178.978 0.850 RESID 16 (A): CA 54.451 54.451 54.547 -0.096 RESID 16 (A): CB 17.487 17.487 18.329 -0.842 RESID 16 (A): H 7.819 7.819 7.917 -0.098 RESID 17 (V): N 118.417 118.417 116.332 2.085 RESID 17 (V): HA 3.778 3.778 3.831 -0.053 RESID 17 (V): C 178.020 178.020 177.188 0.832 RESID 17 (V): CA 65.578 65.578 64.491 1.087 RESID 17 (V): CB 31.085 31.085 32.213 -1.128 RESID 17 (V): H 7.848 7.848 7.366 0.482 RESID 18 (V): N 119.240 119.240 119.529 -0.289 RESID 18 (V): C 177.719 177.719 176.558 1.161 RESID 18 (V): CA 65.991 65.991 63.452 2.539 RESID 18 (V): CB 30.187 30.187 32.879 -2.692 RESID 18 (V): H 8.377 8.377 7.645 0.732 RESID 19 (G): N 106.009 106.009 108.271 -2.262 RESID 19 (G): C 176.212 176.212 174.482 1.730 RESID 19 (G): CA 46.244 46.244 46.819 -0.575 RESID 19 (G): H 8.122 8.122 8.170 -0.048 RESID 20 (G): N 110.216 110.216 113.283 -3.067 RESID 20 (G): C 174.097 174.097 174.801 -0.704 RESID 20 (G): CA 46.334 46.334 44.490 1.844 RESID 20 (G): H 8.039 8.039 7.785 0.254 RESID 21 (V): N 121.188 121.188 121.122 0.066 RESID 21 (V): C 177.073 177.073 176.780 0.293 RESID 21 (V): CA 62.574 62.574 66.329 -3.755 RESID 21 (V): CB 30.790 30.790 32.190 -1.400 RESID 21 (V): H 7.983 7.983 7.887 0.096 RESID 23 (A): N 125.091 125.091 121.670 3.421 RESID 23 (A): HA 4.260 4.260 4.028 0.232 RESID 23 (A): C 179.523 179.523 179.606 -0.083 RESID 23 (A): CA 53.683 53.683 55.120 -1.437 RESID 23 (A): CB 16.383 16.383 18.035 -1.652 RESID 23 (A): H 8.036 8.036 7.996 0.040 RESID 24 (V): N 118.793 118.793 117.853 0.940 RESID 24 (V): HA 3.708 3.708 3.772 -0.064 RESID 24 (V): C 177.901 177.901 178.347 -0.446 RESID 24 (V): CA 65.430 65.430 64.812 0.618 RESID 24 (V): CB 31.318 31.318 30.803 0.515 RESID 24 (V): H 8.195 8.195 8.093 0.102 RESID 25 (G): N 108.367 108.367 108.949 -0.582 RESID 25 (G): C 175.424 175.424 175.905 -0.481 RESID 25 (G): CA 47.334 47.334 47.767 -0.432 RESID 25 (G): H 8.651 8.651 8.343 0.308 RESID 26 (T): N 116.448 116.448 119.916 -3.468 RESID 26 (T): C 176.843 176.843 176.688 0.155 RESID 26 (T): CA 65.962 65.962 67.914 -1.952 RESID 26 (T): CB 68.414 68.414 68.838 -0.424 RESID 26 (T): H 7.975 7.975 8.066 -0.091 RESID 27 (V): N 122.810 122.810 121.507 1.303 RESID 27 (V): HA 3.719 3.719 3.559 0.160 RESID 27 (V): C 177.618 177.618 177.334 0.284 RESID 27 (V): CA 65.726 65.726 66.890 -1.164 RESID 27 (V): CB 30.667 30.667 31.742 -1.075 RESID 27 (V): H 7.559 7.559 8.031 -0.472 RESID 28 (L): N 119.566 119.566 120.580 -1.014 RESID 28 (L): HA 3.953 3.953 3.963 -0.010 RESID 28 (L): C 179.666 179.666 178.202 1.464 RESID 28 (L): CA 57.845 57.845 58.282 -0.437 RESID 28 (L): CB 40.166 40.166 41.643 -1.477 RESID 28 (L): H 8.086 8.086 7.819 0.267 RESID 29 (V): N 119.468 119.468 119.379 0.089 RESID 29 (V): HA 3.653 3.653 3.450 0.203 RESID 29 (V): C 178.639 178.639 177.927 0.712 RESID 29 (V): CA 65.473 65.473 66.619 -1.146 RESID 29 (V): CB 30.609 30.609 30.984 -0.375 RESID 29 (V): H 8.066 8.066 8.377 -0.311 RESID 30 (A): N 124.255 124.255 121.030 3.225 RESID 30 (A): HA 4.165 4.165 4.406 -0.241 RESID 30 (A): C 180.303 180.303 180.312 -0.009 RESID 30 (A): CA 54.834 54.834 54.515 0.319 RESID 30 (A): CB 17.708 17.708 18.811 -1.103 RESID 30 (A): H 7.688 7.688 7.913 -0.225 RESID 31 (L): N 118.268 118.268 119.648 -1.380 RESID 31 (L): HA 4.141 4.141 3.920 0.221 RESID 31 (L): C 179.271 179.271 178.953 0.318 RESID 31 (L): CA 57.078 57.078 57.856 -0.778 RESID 31 (L): CB 40.902 40.902 40.933 -0.031 RESID 31 (L): H 8.326 8.326 8.421 -0.095 RESID 32 (S): N 114.984 114.984 114.608 0.376 RESID 32 (S): HA 3.952 3.952 4.296 -0.344 RESID 32 (S): C 176.284 176.284 175.239 1.045 RESID 32 (S): CA 60.885 60.885 60.923 -0.038 RESID 32 (S): CB 62.410 62.410 63.726 -1.316 RESID 32 (S): H 8.062 8.062 8.285 -0.223 RESID 33 (A): N 124.588 124.588 124.391 0.197 RESID 33 (A): HA 4.225 4.225 4.516 -0.291 RESID 33 (A): C 179.033 179.033 177.444 1.589 RESID 33 (A): CA 53.713 53.713 51.252 2.461 RESID 33 (A): CB 17.929 17.929 17.938 -0.009 RESID 33 (A): H 7.813 7.813 8.112 -0.299 RESID 34 (M): N 116.808 116.808 122.302 -5.494 RESID 34 (M): HA 4.285 4.285 4.389 -0.104 RESID 34 (M): C 176.807 176.807 176.997 -0.190 RESID 34 (M): CA 56.576 56.576 57.893 -1.317 RESID 34 (M): CB 32.435 32.435 32.919 -0.484 RESID 34 (M): H 7.691 7.691 7.991 -0.300 RESID 35 (G): N 107.020 107.020 105.341 1.679 RESID 35 (G): C 174.493 174.493 173.089 1.404 RESID 35 (G): CA 45.065 45.065 44.609 0.456 RESID 35 (G): H 7.793 7.793 8.047 -0.254 RESID 36 (F): N 120.285 120.285 118.676 1.609 RESID 36 (F): HA 4.507 4.507 4.735 -0.228 RESID 36 (F): C 176.876 176.876 174.743 2.133 RESID 36 (F): CA 58.937 58.937 56.847 2.090 RESID 36 (F): CB 38.178 38.178 41.602 -3.424 RESID 36 (F): H 8.215 8.215 7.843 0.372 RESID 37 (T): N 114.008 114.008 117.743 -3.735 RESID 37 (T): HA 4.080 4.080 4.308 -0.228 RESID 37 (T): C 175.751 175.751 174.279 1.472 RESID 37 (T): CA 64.220 64.220 63.363 0.857 RESID 37 (T): CB 68.514 68.514 69.457 -0.942 RESID 37 (T): H 8.111 8.111 8.366 -0.255 RESID 38 (S): N 116.646 116.646 120.431 -3.785 RESID 38 (S): HA 3.918 3.918 4.592 -0.674 RESID 38 (S): C 176.744 176.744 175.742 1.002 RESID 38 (S): CA 59.911 59.911 59.269 0.642 RESID 38 (S): CB 62.624 62.624 63.409 -0.785 RESID 38 (S): H 8.079 8.079 8.575 -0.496 RESID 39 (V): N 121.929 121.929 123.991 -2.062 RESID 39 (V): HA 3.909 3.909 3.773 0.136 RESID 39 (V): C 177.033 177.033 178.049 -1.016 RESID 39 (V): CA 64.988 64.988 65.911 -0.923 RESID 39 (V): CB 30.667 30.667 31.165 -0.497 RESID 39 (V): H 7.985 7.985 8.094 -0.109 RESID 40 (G): N 108.633 108.633 108.227 0.406 RESID 40 (G): C 176.038 176.038 176.519 -0.481 RESID 40 (G): CA 46.865 46.865 47.805 -0.940 RESID 40 (G): H 8.267 8.267 8.463 -0.196 RESID 41 (I): N 122.466 122.466 123.045 -0.579 RESID 41 (I): HA 3.871 3.871 3.746 0.125 RESID 41 (I): C 178.363 178.363 178.293 0.070 RESID 41 (I): CA 63.515 63.515 63.414 0.101 RESID 41 (I): CB 37.238 37.238 37.093 0.145 RESID 41 (I): H 7.865 7.865 7.978 -0.113 RESID 42 (A): N 125.064 125.064 121.443 3.621 RESID 42 (A): HA 4.099 4.099 3.976 0.123 RESID 42 (A): C 179.385 179.385 179.572 -0.187 RESID 42 (A): CA 54.480 54.480 55.187 -0.707 RESID 42 (A): CB 17.487 17.487 18.021 -0.534 RESID 42 (A): H 7.930 7.930 8.275 -0.345 RESID 43 (A): N 120.594 120.594 120.740 -0.146 RESID 43 (A): HA 3.937 3.937 4.064 -0.127 RESID 43 (A): C 179.088 179.088 179.819 -0.731 RESID 43 (A): CA 55.100 55.100 54.820 0.280 RESID 43 (A): CB 17.635 17.635 17.955 -0.320 RESID 43 (A): H 8.639 8.639 8.138 0.501 RESID 44 (S): N 113.012 113.012 115.208 -2.196 RESID 44 (S): HA 3.966 3.966 4.190 -0.224 RESID 44 (S): C 176.898 176.898 176.809 0.089 RESID 44 (S): CA 61.139 61.139 61.882 -0.743 RESID 44 (S): CB 62.347 62.347 62.969 -0.622 RESID 44 (S): H 8.193 8.193 8.231 -0.038 RESID 45 (S): N 118.714 118.714 118.766 -0.052 RESID 45 (S): HA 3.975 3.975 4.155 -0.180 RESID 45 (S): C 177.131 177.131 176.732 0.399 RESID 45 (S): CA 61.210 61.210 62.071 -0.861 RESID 45 (S): CB 62.255 62.255 63.105 -0.850 RESID 45 (S): H 7.944 7.944 8.048 -0.104 RESID 46 (I): N 122.912 122.912 121.369 1.543 RESID 46 (I): HA 3.757 3.757 3.623 0.134 RESID 46 (I): C 177.813 177.813 176.982 0.831 RESID 46 (I): CA 64.191 64.191 65.006 -0.815 RESID 46 (I): CB 36.926 36.926 38.108 -1.182 RESID 46 (I): H 8.028 8.028 8.198 -0.170 RESID 47 (A): N 122.990 122.990 120.190 2.800 RESID 47 (A): HA 3.956 3.956 3.969 -0.013 RESID 47 (A): C 180.294 180.294 179.742 0.552 RESID 47 (A): CA 54.338 54.338 54.696 -0.358 RESID 47 (A): CB 17.702 17.702 18.600 -0.898 RESID 47 (A): H 8.333 8.333 7.610 0.723 RESID 48 (A): N 121.988 121.988 119.999 1.989 RESID 48 (A): HA 4.068 4.068 4.017 0.051 RESID 48 (A): CA 54.421 54.421 54.600 -0.179 RESID 48 (A): CB 17.702 17.702 19.073 -1.371 RESID 48 (A): H 7.879 7.879 8.071 -0.192 RESID 49 (K): N 119.094 119.094 113.740 5.354 RESID 49 (K): HA 4.146 4.146 4.326 -0.180 RESID 49 (K): C 179.649 179.649 177.934 1.715 RESID 49 (K): CA 57.157 57.157 56.930 0.227 RESID 49 (K): CB 31.330 31.330 34.309 -2.979 RESID 49 (K): H 7.727 7.727 8.225 -0.498 RESID 50 (M): N 120.498 120.498 115.375 5.123 RESID 50 (M): HA 4.156 4.156 3.980 0.176 RESID 50 (M): C 177.949 177.949 176.409 1.540 RESID 50 (M): CA 57.136 57.136 58.464 -1.328 RESID 50 (M): CB 31.922 31.922 31.146 0.776 RESID 50 (M): H 8.395 8.395 8.533 -0.138 RESID 51 (M): N 117.689 117.689 117.989 -0.300 RESID 51 (M): HA 4.222 4.222 4.291 -0.069 RESID 51 (M): C 177.674 177.674 175.953 1.721 RESID 51 (M): CA 57.638 57.638 57.378 0.260 RESID 51 (M): CB 31.785 31.785 33.328 -1.543 RESID 51 (M): H 8.234 8.234 7.867 0.367 RESID 52 (S): N 114.385 114.385 113.719 0.666 RESID 52 (S): HA 4.001 4.001 4.303 -0.302 RESID 52 (S): C 176.079 176.079 174.511 1.568 RESID 52 (S): CA 59.911 59.911 58.393 1.518 RESID 52 (S): CB 62.624 62.624 63.299 -0.675 RESID 52 (S): H 7.893 7.893 7.886 0.007 RESID 53 (T): N 117.304 117.304 115.754 1.550 RESID 53 (T): HA 4.104 4.104 4.090 0.014 RESID 53 (T): C 175.436 175.436 174.990 0.446 RESID 53 (T): CA 64.220 64.220 62.568 1.653 RESID 53 (T): CB 68.514 68.514 68.790 -0.276 RESID 53 (T): H 7.794 7.794 7.994 -0.200 RESID 54 (A): N 125.382 125.382 127.728 -2.346 RESID 54 (A): HA 4.094 4.094 4.298 -0.204 RESID 54 (A): C 178.328 178.328 177.453 0.875 RESID 54 (A): CA 54.096 54.096 52.386 1.710 RESID 54 (A): CB 17.708 17.708 19.550 -1.842 RESID 54 (A): H 8.204 8.204 7.720 0.484 RESID 55 (A): N 119.929 119.929 123.450 -3.521 RESID 55 (A): HA 4.125 4.125 4.246 -0.121 RESID 55 (A): C 179.183 179.183 176.981 2.202 RESID 55 (A): CA 54.037 54.037 52.423 1.614 RESID 55 (A): CB 17.708 17.708 17.477 0.231 RESID 55 (A): H 7.951 7.951 8.430 -0.479 RESID 56 (I): N 117.016 117.016 120.413 -3.397 RESID 56 (I): HA 3.950 3.950 4.397 -0.447 RESID 56 (I): C 177.222 177.222 175.759 1.463 RESID 56 (I): CA 62.184 62.184 61.197 0.987 RESID 56 (I): CB 37.073 37.073 39.143 -2.070 RESID 56 (I): H 7.561 7.561 8.380 -0.819 RESID 57 (A): N 124.191 124.191 124.326 -0.135 RESID 57 (A): HA 4.177 4.177 4.007 0.170 RESID 57 (A): C 178.190 178.190 176.055 2.135 RESID 57 (A): CA 53.536 53.536 51.718 1.817 RESID 57 (A): CB 17.929 17.929 18.455 -0.526 RESID 57 (A): H 7.982 7.982 8.132 -0.150 RESID 58 (N): N 116.132 116.132 119.958 -3.826 RESID 58 (N): HA 4.673 4.673 4.415 0.258 RESID 58 (N): C 176.344 176.344 175.012 1.332 RESID 58 (N): CA 53.477 53.477 53.483 -0.006 RESID 58 (N): CB 38.472 38.472 38.823 -0.351 RESID 58 (N): H 8.113 8.113 8.503 -0.390 RESID 59 (G): N 108.808 108.808 110.641 -1.833 RESID 59 (G): C 174.958 174.958 173.396 1.562 RESID 59 (G): CA 45.655 45.655 45.042 0.613 RESID 59 (G): H 8.152 8.152 8.487 -0.335 RESID 60 (G): N 108.832 108.832 107.001 1.831 RESID 60 (G): C 174.631 174.631 174.009 0.622 RESID 60 (G): CA 45.419 45.419 44.579 0.840 RESID 60 (G): H 8.218 8.218 8.170 0.048 RESID 61 (G): N 108.966 108.966 110.229 -1.263 RESID 61 (G): C 174.594 174.594 174.102 0.492 RESID 61 (G): CA 45.360 45.360 45.123 0.236 RESID 61 (G): H 8.175 8.175 7.774 0.401 RESID 62 (V): N 120.209 120.209 119.541 0.668 RESID 62 (V): HA 4.006 4.006 4.119 -0.113 RESID 62 (V): C 176.077 176.077 175.926 0.151 RESID 62 (V): CA 62.390 62.390 63.065 -0.675 RESID 62 (V): CB 31.698 31.698 31.942 -0.244 RESID 62 (V): H 7.882 7.882 8.177 -0.295 RESID 63 (A): N 126.966 126.966 123.446 3.520 RESID 63 (A): HA 4.026 4.026 4.610 -0.584 RESID 63 (A): C 178.064 178.064 175.890 2.174 RESID 63 (A): CA 52.503 52.503 51.872 0.631 RESID 63 (A): CB 18.225 18.225 18.831 -0.606 RESID 63 (A): H 8.237 8.237 7.863 0.374 RESID 64 (A): N 123.432 123.432 123.344 0.088 RESID 64 (A): HA 4.015 4.015 4.609 -0.594 RESID 64 (A): C 178.995 178.995 176.487 2.508 RESID 64 (A): CA 54.421 54.421 51.970 2.451 RESID 64 (A): CB 18.003 18.003 20.847 -2.844 RESID 64 (A): H 8.421 8.421 7.632 0.789 RESID 65 (G): N 105.577 105.577 107.908 -2.331 RESID 65 (G): C 176.367 176.367 175.175 1.192 RESID 65 (G): CA 46.244 46.244 44.573 1.671 RESID 65 (G): H 8.448 8.448 8.040 0.408 RESID 66 (S): N 117.656 117.656 116.951 0.705 RESID 66 (S): HA 4.394 4.394 4.173 0.221 RESID 66 (S): C 176.329 176.329 176.468 -0.139 RESID 66 (S): CA 60.236 60.236 61.301 -1.065 RESID 66 (S): CB 62.476 62.476 63.153 -0.677 RESID 66 (S): H 7.899 7.899 8.485 -0.586 RESID 67 (L): N 122.743 122.743 121.928 0.815 RESID 67 (L): HA 4.050 4.050 4.068 -0.018 RESID 67 (L): C 178.442 178.442 178.927 -0.485 RESID 67 (L): CA 57.520 57.520 57.353 0.167 RESID 67 (L): CB 40.681 40.681 40.838 -0.157 RESID 67 (L): H 7.955 7.955 8.018 -0.063 RESID 68 (V): N 118.400 118.400 118.764 -0.364 RESID 68 (V): HA 3.471 3.471 3.515 -0.044 RESID 68 (V): C 177.297 177.297 177.143 0.154 RESID 68 (V): CA 66.670 66.670 65.754 0.916 RESID 68 (V): CB 30.520 30.520 31.395 -0.875 RESID 68 (V): H 8.039 8.039 8.064 -0.025 RESID 69 (A): N 121.927 121.927 122.368 -0.441 RESID 69 (A): HA 4.205 4.205 4.039 0.166 RESID 69 (A): C 181.258 181.258 179.166 2.092 RESID 69 (A): CA 54.982 54.982 55.421 -0.439 RESID 69 (A): CB 17.414 17.414 18.180 -0.766 RESID 69 (A): H 7.631 7.631 7.861 -0.230 RESID 70 (I): N 119.782 119.782 116.985 2.797 RESID 70 (I): HA 3.796 3.796 3.927 -0.131 RESID 70 (I): C 178.253 178.253 177.573 0.680 RESID 70 (I): CA 64.352 64.352 63.069 1.283 RESID 70 (I): CB 37.073 37.073 37.591 -0.518 RESID 70 (I): H 7.841 7.841 7.727 0.114 RESID 71 (L): N 120.841 120.841 122.457 -1.616 RESID 71 (L): HA 3.937 3.937 3.849 0.088 RESID 71 (L): C 179.234 179.234 178.855 0.379 RESID 71 (L): CA 57.845 57.845 58.618 -0.773 RESID 71 (L): CB 40.019 40.019 41.885 -1.866 RESID 71 (L): H 8.190 8.190 8.459 -0.269 RESID 72 (Q): N 117.558 117.558 117.227 0.331 RESID 72 (Q): HA 3.969 3.969 3.981 -0.012 RESID 72 (Q): C 178.530 178.530 178.566 -0.036 RESID 72 (Q): CA 58.819 58.819 58.785 0.034 RESID 72 (Q): CB 27.280 27.280 28.126 -0.846 RESID 72 (Q): H 8.489 8.489 8.628 -0.139 RESID 73 (S): N 116.103 116.103 116.798 -0.695 RESID 73 (S): HA 4.233 4.233 4.141 0.092 RESID 73 (S): C 177.243 177.243 176.378 0.865 RESID 73 (S): CA 61.044 61.044 62.331 -1.286 RESID 73 (S): CB 62.257 62.257 63.174 -0.917 RESID 73 (S): H 7.855 7.855 8.132 -0.277 RESID 74 (V): N 120.362 120.362 121.404 -1.042 RESID 74 (V): C 177.979 177.979 177.593 0.386 RESID 74 (V): CA 65.106 65.106 66.217 -1.111 RESID 74 (V): CB 30.741 30.741 31.349 -0.608 RESID 74 (V): H 8.030 8.030 8.111 -0.081 RESID 75 (G): N 108.223 108.223 107.299 0.924 RESID 75 (G): C 174.913 174.913 175.472 -0.559 RESID 75 (G): CA 46.777 46.777 47.156 -0.379 RESID 75 (G): H 8.369 8.369 7.981 0.388 RESID 76 (A): N 123.550 123.550 124.297 -0.747 RESID 76 (A): HA 4.094 4.094 4.197 -0.103 RESID 76 (A): CA 54.598 54.598 54.800 -0.202 RESID 76 (A): CB 17.623 17.623 18.387 -0.764 RESID 76 (A): H 8.115 8.115 8.070 0.045 RESID 77 (A): N 120.410 120.410 120.735 -0.325 RESID 77 (A): C 178.988 178.988 179.532 -0.544 RESID 77 (A): CA 54.836 54.836 55.361 -0.525 RESID 77 (A): CB 17.510 17.510 18.146 -0.636 RESID 77 (A): H 8.632 8.632 8.609 0.023 RESID 78 (G): N 105.706 105.706 107.435 -1.729 RESID 78 (G): C 175.939 175.939 176.001 -0.062 RESID 78 (G): CA 46.118 46.118 46.853 -0.735 RESID 78 (G): H 8.196 8.196 7.925 0.271 RESID 79 (L): N 124.128 124.128 122.402 1.726 RESID 79 (L): CA 57.402 57.402 57.422 -0.020 RESID 79 (L): CB 40.387 40.387 41.064 -0.677 RESID 79 (L): H 8.449 8.449 8.153 0.296 RESID 80 (S): N 116.251 116.251 115.340 0.911 RESID 80 (S): C 179.153 179.153 176.526 2.627 RESID 80 (S): CA 61.023 61.023 62.346 -1.323 RESID 80 (S): CB 62.255 62.255 63.131 -0.876 RESID 80 (S): H 8.120 8.120 8.313 -0.193 RESID 81 (V): N 119.310 119.310 122.099 -2.789 RESID 81 (V): C 177.652 177.652 178.403 -0.751 RESID 81 (V): CA 65.076 65.076 66.359 -1.283 RESID 81 (V): CB 31.330 31.330 31.534 -0.204 RESID 81 (V): H 7.955 7.955 8.218 -0.263 RESID 82 (T): N 115.535 115.535 116.275 -0.740 RESID 82 (T): C 176.571 176.571 176.792 -0.221 RESID 82 (T): CA 66.434 66.434 66.014 0.420 RESID 82 (T): CB 67.742 67.742 68.251 -0.509 RESID 82 (T): H 7.888 7.888 8.470 -0.582 RESID 83 (S): N 116.537 116.537 117.877 -1.340 RESID 83 (S): HA 4.040 4.040 3.981 0.059 RESID 83 (S): C 176.761 176.761 176.465 0.296 RESID 83 (S): CA 61.564 61.564 62.361 -0.797 RESID 83 (S): CB 62.009 62.009 62.892 -0.883 RESID 83 (S): H 8.212 8.212 8.216 -0.004 RESID 84 (K): N 122.353 122.353 121.233 1.120 RESID 84 (K): HA 4.119 4.119 4.047 0.072 RESID 84 (K): C 172.812 172.812 179.257 -6.445 RESID 84 (K): CA 58.435 58.435 59.293 -0.858 RESID 84 (K): CB 31.477 31.477 32.388 -0.911 RESID 84 (K): H 7.642 7.642 8.315 -0.673 RESID 85 (V): N 119.348 119.348 118.510 0.838 RESID 85 (V): C 177.948 177.948 177.272 0.676 RESID 85 (V): CA 65.389 65.389 65.755 -0.366 RESID 85 (V): CB 31.846 31.846 31.841 0.005 RESID 85 (V): H 8.414 8.414 7.646 0.768 RESID 86 (I): N 118.769 118.769 117.118 1.651 RESID 86 (I): C 177.972 177.972 175.825 2.147 RESID 86 (I): CA 63.837 63.837 63.631 0.206 RESID 86 (I): CB 36.632 36.632 38.972 -2.340 RESID 86 (I): H 8.169 8.169 7.581 0.588 RESID 87 (G): N 107.955 107.955 103.773 4.182 RESID 87 (G): C 176.571 176.571 173.856 2.715 RESID 87 (G): CA 46.511 46.511 44.436 2.075 RESID 87 (G): H 8.182 8.182 8.171 0.011 RESID 88 (G): N 109.117 109.117 112.106 -2.989 RESID 88 (G): C 175.524 175.524 174.159 1.365 RESID 88 (G): CA 45.832 45.832 44.985 0.847 RESID 88 (G): H 7.953 7.953 9.129 -1.176 RESID 89 (F): N 121.100 121.100 118.147 2.953 RESID 89 (F): C 176.367 176.367 174.403 1.964 RESID 89 (F): CA 56.900 56.900 56.877 0.023 RESID 89 (F): CB 38.832 38.832 37.340 1.492 RESID 89 (F): H 8.000 8.000 7.811 0.189 RESID 90 (A): N 122.834 122.834 122.148 0.686 RESID 90 (A): C 178.348 178.348 175.585 2.763 RESID 90 (A): CA 55.277 55.277 52.221 3.056 RESID 90 (A): CB 17.414 17.414 18.691 -1.276 RESID 90 (A): H 8.322 8.322 8.208 0.114 RESID 91 (G): N 106.688 106.688 104.627 2.061 RESID 91 (G): C 175.878 175.878 173.839 2.039 RESID 91 (G): CA 45.626 45.626 44.365 1.261 RESID 91 (G): H 8.000 8.000 7.815 0.185 RESID 92 (T): N 115.689 115.689 119.474 -3.785 RESID 92 (T): C 178.476 178.476 174.294 4.182 RESID 92 (T): CA 63.364 63.364 61.678 1.686 RESID 92 (T): CB 69.619 69.619 68.058 1.561 RESID 92 (T): H 7.754 7.754 8.434 -0.680 RESID 93 (A): N 124.835 124.835 126.819 -1.984 RESID 93 (A): CA 54.311 54.311 51.425 2.886 RESID 93 (A): CB 17.679 17.679 17.990 -0.311 RESID 93 (A): H 7.919 7.919 7.978 -0.059 RESID 94 (L): N 117.445 117.445 123.934 -6.489 RESID 94 (L): CA 56.782 56.782 53.775 3.007 RESID 94 (L): CB 40.902 40.902 41.015 -0.113 RESID 94 (L): H 8.037 8.037 7.962 0.075 RESID 95 (G): N 106.296 106.296 110.901 -4.605 RESID 95 (G): C 175.851 175.851 173.733 2.118 RESID 95 (G): CA 46.570 46.570 44.664 1.906 RESID 95 (G): H 7.900 7.900 7.733 0.167 RESID 96 (A): N 123.872 123.872 125.419 -1.547 RESID 96 (A): CA 54.126 54.126 51.921 2.205 RESID 96 (A): CB 17.587 17.587 19.043 -1.456 RESID 96 (A): H 7.804 7.804 8.166 -0.362 RESID 97 (W): N 120.348 120.348 123.740 -3.392 RESID 97 (W): C 176.857 176.857 175.435 1.422 RESID 97 (W): CA 56.900 56.900 55.469 1.431 RESID 97 (W): H 8.385 8.385 7.839 0.546 RESID 98 (L): N 117.756 117.756 125.766 -8.010 RESID 98 (L): C 177.659 177.659 178.022 -0.363 RESID 98 (L): CA 55.103 55.103 56.126 -1.023 RESID 98 (L): CB 41.418 41.418 41.761 -0.343 RESID 98 (L): H 7.880 7.880 7.888 -0.008 RESID 99 (G): N 107.285 107.285 107.658 -0.373 RESID 99 (G): C 173.815 173.815 174.488 -0.673 RESID 99 (G): CA 44.947 44.947 45.394 -0.447 RESID 99 (G): H 7.694 7.694 8.555 -0.861 RESID 100 (S): N 117.139 117.139 117.272 -0.133 RESID 100 (S): C 172.179 172.179 172.349 -0.170 RESID 100 (S): CA 56.015 56.015 58.354 -2.339 RESID 100 (S): CB 62.771 62.771 63.828 -1.057 RESID 100 (S): H 8.030 8.030 8.495 -0.465 RESID 102 (P): C 177.073 177.073 175.827 1.246 RESID 102 (P): CA 62.199 62.199 63.120 -0.920 RESID 102 (P): CB 31.211 31.211 30.202 1.009 RESID 103 (S): N 117.115 117.115 118.570 -1.455 RESID 103 (S): C 173.898 173.898 173.453 0.445 RESID 103 (S): CA 57.904 57.904 58.157 -0.253 RESID 103 (S): CB 63.360 63.360 64.626 -1.266 RESID 103 (S): H 8.345 8.345 7.829 0.516 N HA C CA CB H RESID 3 (K): -0.045 -0.238 2.039 1.166 -2.456 0.071 RESID 4 (E): -4.440 -0.365 1.934 0.017 -1.726 -0.254 RESID 5 (S): -3.072 -0.809 0.759 0.738 -0.703 -0.069 RESID 6 (G): -3.829 ----- 0.726 -0.320 ----- -0.282 RESID 7 (W): -2.894 -0.294 1.845 0.894 -0.622 -0.254 RESID 8 (D): -1.310 -0.424 1.261 2.953 -3.099 0.264 RESID 9 (S): 0.226 -0.613 ----- 1.724 -2.738 -0.633 RESID 10 (G): 1.000 ----- -0.113 1.974 ----- 0.309 RESID 11 (R): -2.728 -0.309 0.017 1.088 -1.307 -0.530 RESID 12 (A): 0.637 0.088 0.953 -0.194 -0.520 -0.492 RESID 13 (A): 0.969 0.188 -0.426 -0.068 -0.470 0.443 RESID 14 (V): -2.015 -0.052 -0.440 -0.438 -0.706 -0.217 RESID 15 (A): -0.180 0.043 0.977 -0.146 -0.477 0.281 RESID 16 (A): 2.116 0.041 0.850 -0.096 -0.842 -0.098 RESID 17 (V): 2.085 -0.053 0.832 1.087 -1.128 0.482 RESID 18 (V): -0.289 ----- 1.161 2.539 -2.692 0.732 RESID 19 (G): -2.262 ----- 1.730 -0.575 ----- -0.048 RESID 20 (G): -3.067 ----- -0.704 1.844 ----- 0.254 RESID 21 (V): 0.066 ----- 0.293 -3.755 -1.400 0.096 RESID 23 (A): 3.421 0.232 -0.083 -1.437 -1.652 0.040 RESID 24 (V): 0.940 -0.064 -0.446 0.618 0.515 0.102 RESID 25 (G): -0.582 ----- -0.481 -0.432 ----- 0.308 RESID 26 (T): -3.468 ----- 0.155 -1.952 -0.424 -0.091 RESID 27 (V): 1.303 0.160 0.284 -1.164 -1.075 -0.472 RESID 28 (L): -1.014 -0.010 1.464 -0.437 -1.477 0.267 RESID 29 (V): 0.089 0.203 0.712 -1.146 -0.375 -0.311 RESID 30 (A): 3.225 -0.241 -0.009 0.319 -1.103 -0.225 RESID 31 (L): -1.380 0.221 0.318 -0.778 -0.031 -0.095 RESID 32 (S): 0.376 -0.344 1.045 -0.038 -1.316 -0.223 RESID 33 (A): 0.197 -0.291 1.589 2.461 -0.009 -0.299 RESID 34 (M): -5.494 -0.104 -0.190 -1.317 -0.484 -0.300 RESID 35 (G): 1.679 ----- 1.404 0.456 ----- -0.254 RESID 36 (F): 1.609 -0.228 2.133 2.090 -3.424 0.372 RESID 37 (T): -3.735 -0.228 1.472 0.857 -0.942 -0.255 RESID 38 (S): -3.785 -0.674 1.002 0.642 -0.785 -0.496 RESID 39 (V): -2.062 0.136 -1.016 -0.923 -0.497 -0.109 RESID 40 (G): 0.406 ----- -0.481 -0.940 ----- -0.196 RESID 41 (I): -0.579 0.125 0.070 0.101 0.145 -0.113 RESID 42 (A): 3.621 0.123 -0.187 -0.707 -0.534 -0.345 RESID 43 (A): -0.146 -0.127 -0.731 0.280 -0.320 0.501 RESID 44 (S): -2.196 -0.224 0.089 -0.743 -0.622 -0.038 RESID 45 (S): -0.052 -0.180 0.399 -0.861 -0.850 -0.104 RESID 46 (I): 1.543 0.134 0.831 -0.815 -1.182 -0.170 RESID 47 (A): 2.800 -0.013 0.552 -0.358 -0.898 0.723 RESID 48 (A): 1.989 0.051 ----- -0.179 -1.371 -0.192 RESID 49 (K): 5.354 -0.180 1.715 0.227 -2.979 -0.498 RESID 50 (M): 5.123 0.176 1.540 -1.328 0.776 -0.138 RESID 51 (M): -0.300 -0.069 1.721 0.260 -1.543 0.367 RESID 52 (S): 0.666 -0.302 1.568 1.518 -0.675 0.007 RESID 53 (T): 1.550 0.014 0.446 1.653 -0.276 -0.200 RESID 54 (A): -2.346 -0.204 0.875 1.710 -1.842 0.484 RESID 55 (A): -3.521 -0.121 2.202 1.614 0.231 -0.479 RESID 56 (I): -3.397 -0.447 1.463 0.987 -2.070 -0.819 RESID 57 (A): -0.135 0.170 2.135 1.817 -0.526 -0.150 RESID 58 (N): -3.826 0.258 1.332 -0.006 -0.351 -0.390 RESID 59 (G): -1.833 ----- 1.562 0.613 ----- -0.335 RESID 60 (G): 1.831 ----- 0.622 0.840 ----- 0.048 RESID 61 (G): -1.263 ----- 0.492 0.236 ----- 0.401 RESID 62 (V): 0.668 -0.113 0.151 -0.675 -0.244 -0.295 RESID 63 (A): 3.520 -0.584 2.174 0.631 -0.606 0.374 RESID 64 (A): 0.088 -0.594 2.508 2.451 -2.844 0.789 RESID 65 (G): -2.331 ----- 1.192 1.671 ----- 0.408 RESID 66 (S): 0.705 0.221 -0.139 -1.065 -0.677 -0.586 RESID 67 (L): 0.815 -0.018 -0.485 0.167 -0.157 -0.063 RESID 68 (V): -0.364 -0.044 0.154 0.916 -0.875 -0.025 RESID 69 (A): -0.441 0.166 2.092 -0.439 -0.766 -0.230 RESID 70 (I): 2.797 -0.131 0.680 1.283 -0.518 0.114 RESID 71 (L): -1.616 0.088 0.379 -0.773 -1.866 -0.269 RESID 72 (Q): 0.331 -0.012 -0.036 0.034 -0.846 -0.139 RESID 73 (S): -0.695 0.092 0.865 -1.286 -0.917 -0.277 RESID 74 (V): -1.042 ----- 0.386 -1.111 -0.608 -0.081 RESID 75 (G): 0.924 ----- -0.559 -0.379 ----- 0.388 RESID 76 (A): -0.747 -0.103 ----- -0.202 -0.764 0.045 RESID 77 (A): -0.325 ----- -0.544 -0.525 -0.636 0.023 RESID 78 (G): -1.729 ----- -0.062 -0.735 ----- 0.271 RESID 79 (L): 1.726 ----- ----- -0.020 -0.677 0.296 RESID 80 (S): 0.911 ----- 2.627 -1.323 -0.876 -0.193 RESID 81 (V): -2.789 ----- -0.751 -1.283 -0.204 -0.263 RESID 82 (T): -0.740 ----- -0.221 0.420 -0.509 -0.582 RESID 83 (S): -1.340 0.059 0.296 -0.797 -0.883 -0.004 RESID 84 (K): 1.120 0.072 -6.445 -0.858 -0.911 -0.673 RESID 85 (V): 0.838 ----- 0.676 -0.366 0.005 0.768 RESID 86 (I): 1.651 ----- 2.147 0.206 -2.340 0.588 RESID 87 (G): 4.182 ----- 2.715 2.075 ----- 0.011 RESID 88 (G): -2.989 ----- 1.365 0.847 ----- -1.176 RESID 89 (F): 2.953 ----- 1.964 0.023 1.492 0.189 RESID 90 (A): 0.686 ----- 2.763 3.056 -1.276 0.114 RESID 91 (G): 2.061 ----- 2.039 1.261 ----- 0.185 RESID 92 (T): -3.785 ----- 4.182 1.686 1.561 -0.680 RESID 93 (A): -1.984 ----- ----- 2.886 -0.311 -0.059 RESID 94 (L): -6.489 ----- ----- 3.007 -0.113 0.075 RESID 95 (G): -4.605 ----- 2.118 1.906 ----- 0.167 RESID 96 (A): -1.547 ----- ----- 2.205 -1.456 -0.362 RESID 97 (W): -3.392 ----- 1.422 1.431 ----- 0.546 RESID 98 (L): -8.010 ----- -0.363 -1.023 -0.343 -0.008 RESID 99 (G): -0.373 ----- -0.673 -0.447 ----- -0.861 RESID 100 (S): -0.133 ----- -0.170 -2.339 -1.057 -0.465 RESID 102 (P): ----- ----- 1.246 -0.920 1.009 ----- RESID 103 (S): -1.455 ----- 0.445 -0.253 -1.266 0.516 DATA CS_STAT_INFO N RMS: 2.467 ppm Count: 99 Average Difference: 0.477 +/- 2.433 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 89 Average Difference: 0.040 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 1.452 ppm Count: 93 Average Difference: -0.736 +/- 1.259 ppm DATA CS_STAT_INFO CA RMS: 1.298 ppm Count: 100 Average Difference: -0.254 +/- 1.280 ppm DATA CS_STAT_INFO CB RMS: 1.268 ppm Count: 80 Average Difference: 0.867 +/- 0.931 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 99 Average Difference: 0.054 +/- 0.378 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.366 109.366 109.604 -0.238 RESID 2 (G): C 174.543 174.543 173.840 0.703 RESID 2 (G): CA 45.695 45.695 45.192 0.503 RESID 2 (G): H 8.271 8.271 8.489 -0.218 RESID 3 (K): N 121.129 121.129 120.691 0.438 RESID 3 (K): HA 4.132 4.132 4.143 -0.011 RESID 3 (K): C 177.234 177.234 176.026 1.208 RESID 3 (K): CA 56.812 56.812 56.160 0.652 RESID 3 (K): CB 31.846 31.846 32.082 -0.236 RESID 3 (K): H 8.057 8.057 8.142 -0.085 RESID 4 (E): N 120.318 120.318 122.137 -1.819 RESID 4 (E): HA 4.155 4.155 4.201 -0.046 RESID 4 (E): C 176.857 176.857 176.985 -0.128 RESID 4 (E): CA 56.871 56.871 57.670 -0.800 RESID 4 (E): CB 28.388 28.388 29.816 -1.428 RESID 4 (E): H 8.398 8.398 8.566 -0.168 RESID 5 (S): N 115.504 115.504 115.847 -0.343 RESID 5 (S): HA 3.843 3.843 4.350 -0.507 RESID 5 (S): C 175.337 175.337 174.072 1.265 RESID 5 (S): CA 58.524 58.524 59.334 -0.810 RESID 5 (S): CB 63.360 63.360 63.599 -0.239 RESID 5 (S): H 8.089 8.089 8.154 -0.065 RESID 6 (G): N 110.761 110.761 113.375 -2.614 RESID 6 (G): C 174.581 174.581 173.667 0.914 RESID 6 (G): CA 45.566 45.566 44.641 0.925 RESID 6 (G): H 8.197 8.197 8.347 -0.150 RESID 7 (W): N 121.800 121.800 123.050 -1.250 RESID 7 (W): HA 4.560 4.560 4.451 0.109 RESID 7 (W): C 176.920 176.920 176.453 0.467 RESID 7 (W): CA 58.081 58.081 57.130 0.951 RESID 7 (W): CB 28.679 28.679 30.161 -1.482 RESID 7 (W): H 8.184 8.184 8.392 -0.208 RESID 8 (D): N 121.132 121.132 120.463 0.669 RESID 8 (D): HA 4.395 4.395 4.698 -0.303 RESID 8 (D): C 176.941 176.941 175.506 1.435 RESID 8 (D): CA 56.244 56.244 53.430 2.814 RESID 8 (D): CB 39.945 39.945 41.421 -1.476 RESID 8 (D): H 8.332 8.332 8.205 0.127 RESID 9 (S): N 116.148 116.148 118.567 -2.419 RESID 9 (S): HA 3.861 3.861 4.559 -0.698 RESID 9 (S): CA 60.081 60.081 58.187 1.895 RESID 9 (S): CB 62.255 62.255 64.046 -1.791 RESID 9 (S): H 8.129 8.129 8.578 -0.449 RESID 10 (G): N 110.747 110.747 112.208 -1.461 RESID 10 (G): C 174.682 174.682 175.249 -0.567 RESID 10 (G): CA 46.600 46.600 44.731 1.869 RESID 10 (G): H 8.216 8.216 8.670 -0.454 RESID 11 (R): N 121.405 121.405 119.507 1.898 RESID 11 (R): HA 3.857 3.857 4.057 -0.200 RESID 11 (R): C 178.328 178.328 179.064 -0.736 RESID 11 (R): CA 59.085 59.085 58.636 0.449 RESID 11 (R): CB 29.047 29.047 29.848 -0.801 RESID 11 (R): H 8.158 8.158 8.548 -0.390 RESID 12 (A): N 122.167 122.167 122.183 -0.016 RESID 12 (A): HA 4.100 4.100 4.089 0.011 RESID 12 (A): C 180.129 180.129 179.509 0.620 RESID 12 (A): CA 54.392 54.392 54.653 -0.261 RESID 12 (A): CB 17.414 17.414 18.011 -0.597 RESID 12 (A): H 7.963 7.963 8.419 -0.456 RESID 13 (A): N 122.150 122.150 121.445 0.705 RESID 13 (A): HA 4.037 4.037 3.997 0.040 RESID 13 (A): C 179.095 179.095 179.825 -0.730 RESID 13 (A): CA 54.716 54.716 54.944 -0.228 RESID 13 (A): CB 17.561 17.561 18.138 -0.577 RESID 13 (A): H 7.881 7.881 8.113 -0.232 RESID 14 (V): N 117.107 117.107 119.118 -2.011 RESID 14 (V): HA 3.480 3.480 3.602 -0.122 RESID 14 (V): C 177.586 177.586 177.657 -0.071 RESID 14 (V): CA 66.198 66.198 66.039 0.159 RESID 14 (V): CB 30.520 30.520 31.560 -1.040 RESID 14 (V): H 7.888 7.888 8.145 -0.257 RESID 15 (A): N 121.333 121.333 121.233 0.100 RESID 15 (A): HA 3.981 3.981 3.952 0.029 RESID 15 (A): C 180.373 180.373 179.372 1.001 RESID 15 (A): CA 55.011 55.011 55.250 -0.239 RESID 15 (A): CB 17.252 17.252 17.761 -0.509 RESID 15 (A): H 8.037 8.037 7.698 0.339 RESID 16 (A): N 121.158 121.158 118.953 2.205 RESID 16 (A): HA 4.146 4.146 4.111 0.035 RESID 16 (A): C 179.828 179.828 178.884 0.944 RESID 16 (A): CA 54.451 54.451 54.590 -0.139 RESID 16 (A): CB 17.487 17.487 18.535 -1.048 RESID 16 (A): H 7.819 7.819 7.812 0.007 RESID 17 (V): N 118.417 118.417 116.772 1.645 RESID 17 (V): HA 3.778 3.778 3.869 -0.091 RESID 17 (V): C 178.020 178.020 176.903 1.117 RESID 17 (V): CA 65.578 65.578 63.935 1.643 RESID 17 (V): CB 31.085 31.085 32.084 -1.000 RESID 17 (V): H 7.848 7.848 7.375 0.473 RESID 18 (V): N 119.240 119.240 118.656 0.584 RESID 18 (V): C 177.719 177.719 177.300 0.419 RESID 18 (V): CA 65.991 65.991 64.462 1.529 RESID 18 (V): CB 30.187 30.187 32.344 -2.157 RESID 18 (V): H 8.377 8.377 7.670 0.707 RESID 19 (G): N 106.009 106.009 107.411 -1.402 RESID 19 (G): C 176.212 176.212 174.461 1.751 RESID 19 (G): CA 46.244 46.244 46.492 -0.248 RESID 19 (G): H 8.122 8.122 8.408 -0.286 RESID 20 (G): N 110.216 110.216 113.143 -2.927 RESID 20 (G): C 174.097 174.097 174.721 -0.624 RESID 20 (G): CA 46.334 46.334 44.959 1.375 RESID 20 (G): H 8.039 8.039 8.116 -0.077 RESID 21 (V): N 121.188 121.188 122.775 -1.587 RESID 21 (V): C 177.073 177.073 177.736 -0.663 RESID 21 (V): CA 62.574 62.574 64.950 -2.376 RESID 21 (V): CB 30.790 30.790 31.437 -0.647 RESID 21 (V): H 7.983 7.983 7.899 0.084 RESID 23 (A): N 125.091 125.091 121.248 3.843 RESID 23 (A): HA 4.260 4.260 4.063 0.197 RESID 23 (A): C 179.523 179.523 179.903 -0.380 RESID 23 (A): CA 53.683 53.683 55.038 -1.355 RESID 23 (A): CB 16.383 16.383 17.808 -1.425 RESID 23 (A): H 8.036 8.036 8.269 -0.233 RESID 24 (V): N 118.793 118.793 117.839 0.954 RESID 24 (V): HA 3.708 3.708 3.613 0.095 RESID 24 (V): C 177.901 177.901 178.256 -0.355 RESID 24 (V): CA 65.430 65.430 65.859 -0.429 RESID 24 (V): CB 31.318 31.318 31.465 -0.147 RESID 24 (V): H 8.195 8.195 7.931 0.264 RESID 25 (G): N 108.367 108.367 108.127 0.240 RESID 25 (G): C 175.424 175.424 175.799 -0.375 RESID 25 (G): CA 47.334 47.334 47.532 -0.198 RESID 25 (G): H 8.651 8.651 8.374 0.277 RESID 26 (T): N 116.448 116.448 119.466 -3.018 RESID 26 (T): C 176.843 176.843 177.027 -0.184 RESID 26 (T): CA 65.962 65.962 66.743 -0.781 RESID 26 (T): CB 68.414 68.414 68.493 -0.079 RESID 26 (T): H 7.975 7.975 8.358 -0.383 RESID 27 (V): N 122.810 122.810 119.772 3.038 RESID 27 (V): HA 3.719 3.719 3.684 0.035 RESID 27 (V): C 177.618 177.618 177.289 0.329 RESID 27 (V): CA 65.726 65.726 66.090 -0.364 RESID 27 (V): CB 30.667 30.667 31.159 -0.492 RESID 27 (V): H 7.559 7.559 8.080 -0.521 RESID 28 (L): N 119.566 119.566 121.946 -2.380 RESID 28 (L): HA 3.953 3.953 4.011 -0.058 RESID 28 (L): C 179.666 179.666 178.695 0.971 RESID 28 (L): CA 57.845 57.845 58.334 -0.489 RESID 28 (L): CB 40.166 40.166 41.941 -1.775 RESID 28 (L): H 8.086 8.086 7.726 0.360 RESID 29 (V): N 119.468 119.468 118.487 0.981 RESID 29 (V): HA 3.653 3.653 3.589 0.064 RESID 29 (V): C 178.639 178.639 177.518 1.121 RESID 29 (V): CA 65.473 65.473 65.520 -0.048 RESID 29 (V): CB 30.609 30.609 31.500 -0.891 RESID 29 (V): H 8.066 8.066 8.430 -0.364 RESID 30 (A): N 124.255 124.255 123.088 1.167 RESID 30 (A): HA 4.165 4.165 4.020 0.145 RESID 30 (A): C 180.303 180.303 179.140 1.163 RESID 30 (A): CA 54.834 54.834 55.304 -0.470 RESID 30 (A): CB 17.708 17.708 18.204 -0.496 RESID 30 (A): H 7.688 7.688 7.934 -0.246 RESID 31 (L): N 118.268 118.268 118.129 0.139 RESID 31 (L): HA 4.141 4.141 4.017 0.124 RESID 31 (L): C 179.271 179.271 178.798 0.473 RESID 31 (L): CA 57.078 57.078 57.389 -0.311 RESID 31 (L): CB 40.902 40.902 42.051 -1.149 RESID 31 (L): H 8.326 8.326 8.198 0.128 RESID 32 (S): N 114.984 114.984 114.202 0.782 RESID 32 (S): HA 3.952 3.952 4.216 -0.264 RESID 32 (S): C 176.284 176.284 176.233 0.051 RESID 32 (S): CA 60.885 60.885 61.038 -0.153 RESID 32 (S): CB 62.410 62.410 63.418 -1.008 RESID 32 (S): H 8.062 8.062 8.097 -0.035 RESID 33 (A): N 124.588 124.588 125.586 -0.998 RESID 33 (A): HA 4.225 4.225 4.063 0.162 RESID 33 (A): C 179.033 179.033 179.687 -0.654 RESID 33 (A): CA 53.713 53.713 54.774 -1.061 RESID 33 (A): CB 17.929 17.929 18.205 -0.276 RESID 33 (A): H 7.813 7.813 8.306 -0.493 RESID 34 (M): N 116.808 116.808 117.102 -0.294 RESID 34 (M): HA 4.285 4.285 4.347 -0.062 RESID 34 (M): C 176.807 176.807 175.705 1.102 RESID 34 (M): CA 56.576 56.576 55.027 1.549 RESID 34 (M): CB 32.435 32.435 31.016 1.419 RESID 34 (M): H 7.691 7.691 7.609 0.082 RESID 35 (G): N 107.020 107.020 107.138 -0.118 RESID 35 (G): C 174.493 174.493 173.909 0.584 RESID 35 (G): CA 45.065 45.065 44.847 0.218 RESID 35 (G): H 7.793 7.793 8.115 -0.322 RESID 36 (F): N 120.285 120.285 120.670 -0.385 RESID 36 (F): HA 4.507 4.507 4.184 0.323 RESID 36 (F): C 176.876 176.876 174.379 2.497 RESID 36 (F): CA 58.937 58.937 58.914 0.022 RESID 36 (F): CB 38.178 38.178 39.449 -1.270 RESID 36 (F): H 8.215 8.215 8.486 -0.271 RESID 37 (T): N 114.008 114.008 117.720 -3.712 RESID 37 (T): HA 4.080 4.080 3.850 0.230 RESID 37 (T): C 175.751 175.751 173.200 2.551 RESID 37 (T): CA 64.220 64.220 63.238 0.982 RESID 37 (T): CB 68.514 68.514 69.423 -0.909 RESID 37 (T): H 8.111 8.111 7.694 0.417 RESID 38 (S): N 116.646 116.646 114.974 1.672 RESID 38 (S): HA 3.918 3.918 4.514 -0.596 RESID 38 (S): C 176.744 176.744 174.909 1.835 RESID 38 (S): CA 59.911 59.911 59.728 0.183 RESID 38 (S): CB 62.624 62.624 63.482 -0.858 RESID 38 (S): H 8.079 8.079 8.340 -0.261 RESID 39 (V): N 121.929 121.929 121.807 0.122 RESID 39 (V): HA 3.909 3.909 3.815 0.094 RESID 39 (V): C 177.033 177.033 177.423 -0.390 RESID 39 (V): CA 64.988 64.988 65.984 -0.996 RESID 39 (V): CB 30.667 30.667 30.552 0.115 RESID 39 (V): H 7.985 7.985 8.133 -0.148 RESID 40 (G): N 108.633 108.633 108.855 -0.222 RESID 40 (G): C 176.038 176.038 176.488 -0.450 RESID 40 (G): CA 46.865 46.865 47.453 -0.588 RESID 40 (G): H 8.267 8.267 8.308 -0.041 RESID 41 (I): N 122.466 122.466 123.354 -0.888 RESID 41 (I): HA 3.871 3.871 3.667 0.204 RESID 41 (I): C 178.363 178.363 177.507 0.856 RESID 41 (I): CA 63.515 63.515 63.515 0.000 RESID 41 (I): CB 37.238 37.238 37.797 -0.559 RESID 41 (I): H 7.865 7.865 7.921 -0.056 RESID 42 (A): N 125.064 125.064 121.195 3.869 RESID 42 (A): HA 4.099 4.099 3.812 0.287 RESID 42 (A): C 179.385 179.385 179.349 0.036 RESID 42 (A): CA 54.480 54.480 55.425 -0.945 RESID 42 (A): CB 17.487 17.487 17.765 -0.278 RESID 42 (A): H 7.930 7.930 8.421 -0.491 RESID 43 (A): N 120.594 120.594 119.879 0.715 RESID 43 (A): HA 3.937 3.937 3.939 -0.002 RESID 43 (A): C 179.088 179.088 180.156 -1.068 RESID 43 (A): CA 55.100 55.100 54.877 0.223 RESID 43 (A): CB 17.635 17.635 17.845 -0.210 RESID 43 (A): H 8.639 8.639 8.118 0.521 RESID 44 (S): N 113.012 113.012 114.886 -1.874 RESID 44 (S): HA 3.966 3.966 4.130 -0.164 RESID 44 (S): C 176.898 176.898 176.853 0.045 RESID 44 (S): CA 61.139 61.139 61.886 -0.747 RESID 44 (S): CB 62.347 62.347 63.086 -0.739 RESID 44 (S): H 8.193 8.193 8.112 0.081 RESID 45 (S): N 118.714 118.714 118.653 0.061 RESID 45 (S): HA 3.975 3.975 4.107 -0.132 RESID 45 (S): C 177.131 177.131 176.789 0.342 RESID 45 (S): CA 61.210 61.210 62.105 -0.895 RESID 45 (S): CB 62.255 62.255 63.096 -0.841 RESID 45 (S): H 7.944 7.944 8.527 -0.583 RESID 46 (I): N 122.912 122.912 120.837 2.075 RESID 46 (I): HA 3.757 3.757 3.729 0.028 RESID 46 (I): C 177.813 177.813 177.811 0.002 RESID 46 (I): CA 64.191 64.191 63.959 0.232 RESID 46 (I): CB 36.926 36.926 36.840 0.085 RESID 46 (I): H 8.028 8.028 8.630 -0.602 RESID 47 (A): N 122.990 122.990 121.928 1.062 RESID 47 (A): HA 3.956 3.956 4.060 -0.104 RESID 47 (A): C 180.294 180.294 178.989 1.305 RESID 47 (A): CA 54.338 54.338 54.479 -0.141 RESID 47 (A): CB 17.702 17.702 18.721 -1.019 RESID 47 (A): H 8.333 8.333 7.837 0.496 RESID 48 (A): N 121.988 121.988 121.566 0.422 RESID 48 (A): HA 4.068 4.068 4.189 -0.121 RESID 48 (A): CA 54.421 54.421 52.883 1.538 RESID 48 (A): CB 17.702 17.702 19.587 -1.885 RESID 48 (A): H 7.879 7.879 7.871 0.008 RESID 49 (K): N 119.094 119.094 116.413 2.681 RESID 49 (K): HA 4.146 4.146 4.059 0.087 RESID 49 (K): C 179.649 179.649 174.796 4.853 RESID 49 (K): CA 57.157 57.157 57.182 -0.025 RESID 49 (K): CB 31.330 31.330 32.373 -1.043 RESID 49 (K): H 7.727 7.727 8.209 -0.482 RESID 50 (M): N 120.498 120.498 121.133 -0.635 RESID 50 (M): HA 4.156 4.156 4.637 -0.481 RESID 50 (M): C 177.949 177.949 174.063 3.886 RESID 50 (M): CA 57.136 57.136 55.182 1.954 RESID 50 (M): CB 31.922 31.922 33.919 -1.997 RESID 50 (M): H 8.395 8.395 8.342 0.053 RESID 51 (M): N 117.689 117.689 118.836 -1.147 RESID 51 (M): HA 4.222 4.222 4.766 -0.544 RESID 51 (M): C 177.674 177.674 176.444 1.230 RESID 51 (M): CA 57.638 57.638 55.817 1.821 RESID 51 (M): CB 31.785 31.785 33.653 -1.868 RESID 51 (M): H 8.234 8.234 8.510 -0.276 RESID 52 (S): N 114.385 114.385 117.699 -3.314 RESID 52 (S): HA 4.001 4.001 4.481 -0.480 RESID 52 (S): C 176.079 176.079 174.657 1.422 RESID 52 (S): CA 59.911 59.911 58.298 1.613 RESID 52 (S): CB 62.624 62.624 63.777 -1.153 RESID 52 (S): H 7.893 7.893 8.027 -0.134 RESID 53 (T): N 117.304 117.304 119.988 -2.684 RESID 53 (T): HA 4.104 4.104 4.137 -0.033 RESID 53 (T): C 175.436 175.436 175.161 0.275 RESID 53 (T): CA 64.220 64.220 63.692 0.528 RESID 53 (T): CB 68.514 68.514 69.294 -0.780 RESID 53 (T): H 7.794 7.794 8.387 -0.593 RESID 54 (A): N 125.382 125.382 131.314 -5.932 RESID 54 (A): HA 4.094 4.094 4.021 0.073 RESID 54 (A): C 178.328 178.328 177.682 0.646 RESID 54 (A): CA 54.096 54.096 54.741 -0.645 RESID 54 (A): CB 17.708 17.708 19.155 -1.447 RESID 54 (A): H 8.204 8.204 8.833 -0.629 RESID 55 (A): N 119.929 119.929 118.716 1.213 RESID 55 (A): HA 4.125 4.125 4.344 -0.219 RESID 55 (A): C 179.183 179.183 176.409 2.774 RESID 55 (A): CA 54.037 54.037 52.107 1.930 RESID 55 (A): CB 17.708 17.708 19.875 -2.167 RESID 55 (A): H 7.951 7.951 7.957 -0.006 RESID 56 (I): N 117.016 117.016 118.652 -1.636 RESID 56 (I): HA 3.950 3.950 4.230 -0.280 RESID 56 (I): C 177.222 177.222 173.877 3.345 RESID 56 (I): CA 62.184 62.184 62.334 -0.150 RESID 56 (I): CB 37.073 37.073 39.486 -2.413 RESID 56 (I): H 7.561 7.561 7.655 -0.094 RESID 57 (A): N 124.191 124.191 131.909 -7.718 RESID 57 (A): HA 4.177 4.177 4.371 -0.194 RESID 57 (A): C 178.190 178.190 175.878 2.312 RESID 57 (A): CA 53.536 53.536 52.581 0.955 RESID 57 (A): CB 17.929 17.929 19.589 -1.660 RESID 57 (A): H 7.982 7.982 8.681 -0.699 RESID 58 (N): N 116.132 116.132 119.306 -3.174 RESID 58 (N): HA 4.673 4.673 4.461 0.212 RESID 58 (N): C 176.344 176.344 176.184 0.160 RESID 58 (N): CA 53.477 53.477 53.211 0.266 RESID 58 (N): CB 38.472 38.472 38.818 -0.346 RESID 58 (N): H 8.113 8.113 8.601 -0.488 RESID 59 (G): N 108.808 108.808 111.986 -3.178 RESID 59 (G): C 174.958 174.958 173.915 1.043 RESID 59 (G): CA 45.655 45.655 45.654 0.001 RESID 59 (G): H 8.152 8.152 8.525 -0.373 RESID 60 (G): N 108.832 108.832 112.558 -3.726 RESID 60 (G): C 174.631 174.631 174.891 -0.260 RESID 60 (G): CA 45.419 45.419 44.396 1.023 RESID 60 (G): H 8.218 8.218 8.100 0.118 RESID 61 (G): N 108.966 108.966 110.687 -1.721 RESID 61 (G): C 174.594 174.594 174.312 0.282 RESID 61 (G): CA 45.360 45.360 44.965 0.396 RESID 61 (G): H 8.175 8.175 8.359 -0.184 RESID 62 (V): N 120.209 120.209 117.565 2.644 RESID 62 (V): HA 4.006 4.006 3.717 0.289 RESID 62 (V): C 176.077 176.077 175.476 0.601 RESID 62 (V): CA 62.390 62.390 62.544 -0.154 RESID 62 (V): CB 31.698 31.698 31.140 0.558 RESID 62 (V): H 7.882 7.882 8.200 -0.318 RESID 63 (A): N 126.966 126.966 125.538 1.428 RESID 63 (A): HA 4.026 4.026 4.082 -0.056 RESID 63 (A): C 178.064 178.064 176.381 1.683 RESID 63 (A): CA 52.503 52.503 52.573 -0.070 RESID 63 (A): CB 18.225 18.225 19.023 -0.798 RESID 63 (A): H 8.237 8.237 8.070 0.167 RESID 64 (A): N 123.432 123.432 118.803 4.629 RESID 64 (A): HA 4.015 4.015 4.048 -0.033 RESID 64 (A): C 178.995 178.995 176.201 2.794 RESID 64 (A): CA 54.421 54.421 52.543 1.878 RESID 64 (A): CB 18.003 18.003 18.303 -0.300 RESID 64 (A): H 8.421 8.421 8.420 0.001 RESID 65 (G): N 105.577 105.577 105.536 0.041 RESID 65 (G): C 176.367 176.367 174.835 1.532 RESID 65 (G): CA 46.244 46.244 44.364 1.880 RESID 65 (G): H 8.448 8.448 7.629 0.819 RESID 66 (S): N 117.656 117.656 116.344 1.312 RESID 66 (S): HA 4.394 4.394 4.106 0.288 RESID 66 (S): C 176.329 176.329 176.742 -0.413 RESID 66 (S): CA 60.236 60.236 61.493 -1.257 RESID 66 (S): CB 62.476 62.476 63.287 -0.811 RESID 66 (S): H 7.899 7.899 8.836 -0.937 RESID 67 (L): N 122.743 122.743 122.093 0.650 RESID 67 (L): HA 4.050 4.050 4.067 -0.017 RESID 67 (L): C 178.442 178.442 178.535 -0.093 RESID 67 (L): CA 57.520 57.520 57.848 -0.328 RESID 67 (L): CB 40.681 40.681 41.071 -0.390 RESID 67 (L): H 7.955 7.955 8.276 -0.321 RESID 68 (V): N 118.400 118.400 118.591 -0.191 RESID 68 (V): HA 3.471 3.471 3.574 -0.103 RESID 68 (V): C 177.297 177.297 178.015 -0.718 RESID 68 (V): CA 66.670 66.670 66.273 0.397 RESID 68 (V): CB 30.520 30.520 30.181 0.339 RESID 68 (V): H 8.039 8.039 8.090 -0.051 RESID 69 (A): N 121.927 121.927 121.933 -0.006 RESID 69 (A): HA 4.205 4.205 4.001 0.204 RESID 69 (A): C 181.258 181.258 179.675 1.583 RESID 69 (A): CA 54.982 54.982 55.337 -0.355 RESID 69 (A): CB 17.414 17.414 17.904 -0.490 RESID 69 (A): H 7.631 7.631 7.874 -0.243 RESID 70 (I): N 119.782 119.782 119.880 -0.098 RESID 70 (I): HA 3.796 3.796 3.643 0.153 RESID 70 (I): C 178.253 178.253 177.718 0.535 RESID 70 (I): CA 64.352 64.352 65.005 -0.653 RESID 70 (I): CB 37.073 37.073 38.065 -0.991 RESID 70 (I): H 7.841 7.841 7.412 0.429 RESID 71 (L): N 120.841 120.841 120.009 0.832 RESID 71 (L): HA 3.937 3.937 3.747 0.190 RESID 71 (L): C 179.234 179.234 178.534 0.700 RESID 71 (L): CA 57.845 57.845 58.172 -0.327 RESID 71 (L): CB 40.019 40.019 41.843 -1.824 RESID 71 (L): H 8.190 8.190 8.254 -0.064 RESID 72 (Q): N 117.558 117.558 117.808 -0.250 RESID 72 (Q): HA 3.969 3.969 3.905 0.064 RESID 72 (Q): C 178.530 178.530 178.709 -0.179 RESID 72 (Q): CA 58.819 58.819 58.946 -0.127 RESID 72 (Q): CB 27.280 27.280 28.366 -1.086 RESID 72 (Q): H 8.489 8.489 8.309 0.180 RESID 73 (S): N 116.103 116.103 116.105 -0.002 RESID 73 (S): HA 4.233 4.233 4.154 0.079 RESID 73 (S): C 177.243 177.243 176.968 0.275 RESID 73 (S): CA 61.044 61.044 61.435 -0.391 RESID 73 (S): CB 62.257 62.257 63.048 -0.791 RESID 73 (S): H 7.855 7.855 8.018 -0.163 RESID 74 (V): N 120.362 120.362 121.865 -1.503 RESID 74 (V): C 177.979 177.979 177.083 0.896 RESID 74 (V): CA 65.106 65.106 65.485 -0.379 RESID 74 (V): CB 30.741 30.741 31.723 -0.982 RESID 74 (V): H 8.030 8.030 8.102 -0.072 RESID 75 (G): N 108.223 108.223 105.955 2.268 RESID 75 (G): C 174.913 174.913 175.548 -0.635 RESID 75 (G): CA 46.777 46.777 46.939 -0.162 RESID 75 (G): H 8.369 8.369 7.825 0.544 RESID 76 (A): N 123.550 123.550 124.473 -0.923 RESID 76 (A): HA 4.094 4.094 4.167 -0.073 RESID 76 (A): CA 54.598 54.598 54.816 -0.218 RESID 76 (A): CB 17.623 17.623 18.322 -0.699 RESID 76 (A): H 8.115 8.115 8.083 0.032 RESID 77 (A): N 120.410 120.410 121.015 -0.605 RESID 77 (A): C 178.988 178.988 179.552 -0.564 RESID 77 (A): CA 54.836 54.836 55.316 -0.480 RESID 77 (A): CB 17.510 17.510 18.111 -0.601 RESID 77 (A): H 8.632 8.632 8.289 0.343 RESID 78 (G): N 105.706 105.706 107.070 -1.364 RESID 78 (G): C 175.939 175.939 175.735 0.204 RESID 78 (G): CA 46.118 46.118 46.799 -0.681 RESID 78 (G): H 8.196 8.196 7.955 0.241 RESID 79 (L): N 124.128 124.128 121.923 2.205 RESID 79 (L): CA 57.402 57.402 57.497 -0.095 RESID 79 (L): CB 40.387 40.387 41.793 -1.406 RESID 79 (L): H 8.449 8.449 7.977 0.472 RESID 80 (S): N 116.251 116.251 114.770 1.481 RESID 80 (S): C 179.153 179.153 176.401 2.752 RESID 80 (S): CA 61.023 61.023 61.731 -0.708 RESID 80 (S): CB 62.255 62.255 63.135 -0.880 RESID 80 (S): H 8.120 8.120 8.244 -0.124 RESID 81 (V): N 119.310 119.310 121.976 -2.666 RESID 81 (V): C 177.652 177.652 178.000 -0.348 RESID 81 (V): CA 65.076 65.076 65.805 -0.729 RESID 81 (V): CB 31.330 31.330 31.619 -0.289 RESID 81 (V): H 7.955 7.955 8.059 -0.104 RESID 82 (T): N 115.535 115.535 116.692 -1.157 RESID 82 (T): C 176.571 176.571 176.719 -0.148 RESID 82 (T): CA 66.434 66.434 67.737 -1.303 RESID 82 (T): CB 67.742 67.742 68.884 -1.142 RESID 82 (T): H 7.888 7.888 8.558 -0.670 RESID 83 (S): N 116.537 116.537 117.827 -1.290 RESID 83 (S): HA 4.040 4.040 4.123 -0.083 RESID 83 (S): C 176.761 176.761 176.673 0.088 RESID 83 (S): CA 61.564 61.564 61.764 -0.200 RESID 83 (S): CB 62.009 62.009 62.728 -0.719 RESID 83 (S): H 8.212 8.212 8.059 0.153 RESID 84 (K): N 122.353 122.353 121.480 0.873 RESID 84 (K): HA 4.119 4.119 3.999 0.120 RESID 84 (K): C 172.812 172.812 179.163 -6.351 RESID 84 (K): CA 58.435 58.435 59.382 -0.947 RESID 84 (K): CB 31.477 31.477 32.307 -0.831 RESID 84 (K): H 7.642 7.642 8.108 -0.466 RESID 85 (V): N 119.348 119.348 118.579 0.769 RESID 85 (V): C 177.948 177.948 177.162 0.786 RESID 85 (V): CA 65.389 65.389 65.733 -0.344 RESID 85 (V): CB 31.846 31.846 31.712 0.134 RESID 85 (V): H 8.414 8.414 7.833 0.581 RESID 86 (I): N 118.769 118.769 115.899 2.870 RESID 86 (I): C 177.972 177.972 176.638 1.334 RESID 86 (I): CA 63.837 63.837 63.816 0.021 RESID 86 (I): CB 36.632 36.632 38.691 -2.059 RESID 86 (I): H 8.169 8.169 7.809 0.360 RESID 87 (G): N 107.955 107.955 104.083 3.872 RESID 87 (G): C 176.571 176.571 173.787 2.784 RESID 87 (G): CA 46.511 46.511 45.303 1.208 RESID 87 (G): H 8.182 8.182 8.354 -0.172 RESID 88 (G): N 109.117 109.117 109.144 -0.027 RESID 88 (G): C 175.524 175.524 174.636 0.888 RESID 88 (G): CA 45.832 45.832 44.711 1.121 RESID 88 (G): H 7.953 7.953 8.242 -0.289 RESID 89 (F): N 121.100 121.100 117.965 3.135 RESID 89 (F): C 176.367 176.367 174.842 1.525 RESID 89 (F): CA 56.900 56.900 59.074 -2.174 RESID 89 (F): CB 38.832 38.832 37.679 1.153 RESID 89 (F): H 8.000 8.000 8.292 -0.292 RESID 90 (A): N 122.834 122.834 127.661 -4.827 RESID 90 (A): C 178.348 178.348 177.852 0.496 RESID 90 (A): CA 55.277 55.277 52.361 2.916 RESID 90 (A): CB 17.414 17.414 19.441 -2.027 RESID 90 (A): H 8.322 8.322 8.730 -0.408 RESID 91 (G): N 106.688 106.688 109.265 -2.577 RESID 91 (G): C 175.878 175.878 174.940 0.938 RESID 91 (G): CA 45.626 45.626 45.550 0.076 RESID 91 (G): H 8.000 8.000 8.296 -0.296 RESID 92 (T): N 115.689 115.689 118.157 -2.468 RESID 92 (T): C 178.476 178.476 173.928 4.548 RESID 92 (T): CA 63.364 63.364 62.940 0.424 RESID 92 (T): CB 69.619 69.619 69.430 0.189 RESID 92 (T): H 7.754 7.754 7.977 -0.223 RESID 93 (A): N 124.835 124.835 127.161 -2.326 RESID 93 (A): CA 54.311 54.311 52.925 1.386 RESID 93 (A): CB 17.679 17.679 18.041 -0.362 RESID 93 (A): H 7.919 7.919 8.716 -0.797 RESID 94 (L): N 117.445 117.445 121.056 -3.611 RESID 94 (L): CA 56.782 56.782 56.149 0.633 RESID 94 (L): CB 40.902 40.902 41.791 -0.889 RESID 94 (L): H 8.037 8.037 8.248 -0.211 RESID 95 (G): N 106.296 106.296 110.081 -3.785 RESID 95 (G): C 175.851 175.851 175.191 0.660 RESID 95 (G): CA 46.570 46.570 44.890 1.680 RESID 95 (G): H 7.900 7.900 8.338 -0.438 RESID 96 (A): N 123.872 123.872 123.455 0.417 RESID 96 (A): CA 54.126 54.126 51.961 2.166 RESID 96 (A): CB 17.587 17.587 19.534 -1.947 RESID 96 (A): H 7.804 7.804 8.048 -0.244 RESID 97 (W): N 120.348 120.348 121.298 -0.950 RESID 97 (W): C 176.857 176.857 175.417 1.440 RESID 97 (W): CA 56.900 56.900 55.682 1.218 RESID 97 (W): H 8.385 8.385 8.059 0.326 RESID 98 (L): N 117.756 117.756 123.418 -5.662 RESID 98 (L): C 177.659 177.659 175.487 2.172 RESID 98 (L): CA 55.103 55.103 55.190 -0.087 RESID 98 (L): CB 41.418 41.418 42.166 -0.748 RESID 98 (L): H 7.880 7.880 8.698 -0.818 RESID 99 (G): N 107.285 107.285 111.109 -3.824 RESID 99 (G): C 173.815 173.815 173.328 0.487 RESID 99 (G): CA 44.947 44.947 44.159 0.788 RESID 99 (G): H 7.694 7.694 8.118 -0.424 RESID 100 (S): N 117.139 117.139 120.193 -3.054 RESID 100 (S): C 172.179 172.179 173.418 -1.239 RESID 100 (S): CA 56.015 56.015 56.163 -0.148 RESID 100 (S): CB 62.771 62.771 63.722 -0.951 RESID 100 (S): H 8.030 8.030 8.232 -0.202 RESID 102 (P): C 177.073 177.073 175.531 1.542 RESID 102 (P): CA 62.199 62.199 63.081 -0.881 RESID 102 (P): CB 31.211 31.211 29.801 1.410 RESID 103 (S): N 117.115 117.115 114.808 2.307 RESID 103 (S): C 173.898 173.898 173.347 0.551 RESID 103 (S): CA 57.904 57.904 58.020 -0.116 RESID 103 (S): CB 63.360 63.360 64.611 -1.251 RESID 103 (S): H 8.345 8.345 8.136 0.209 N HA C CA CB H RESID 3 (K): 0.438 -0.011 1.208 0.652 -0.236 -0.085 RESID 4 (E): -1.819 -0.046 -0.128 -0.800 -1.428 -0.168 RESID 5 (S): -0.343 -0.507 1.265 -0.810 -0.239 -0.065 RESID 6 (G): -2.614 ----- 0.914 0.925 ----- -0.150 RESID 7 (W): -1.250 0.109 0.467 0.951 -1.482 -0.208 RESID 8 (D): 0.669 -0.303 1.435 2.814 -1.476 0.127 RESID 9 (S): -2.419 -0.698 ----- 1.895 -1.791 -0.449 RESID 10 (G): -1.461 ----- -0.567 1.869 ----- -0.454 RESID 11 (R): 1.898 -0.200 -0.736 0.449 -0.801 -0.390 RESID 12 (A): -0.016 0.011 0.620 -0.261 -0.597 -0.456 RESID 13 (A): 0.705 0.040 -0.730 -0.228 -0.577 -0.232 RESID 14 (V): -2.011 -0.122 -0.071 0.159 -1.040 -0.257 RESID 15 (A): 0.100 0.029 1.001 -0.239 -0.509 0.339 RESID 16 (A): 2.205 0.035 0.944 -0.139 -1.048 0.007 RESID 17 (V): 1.645 -0.091 1.117 1.643 -1.000 0.473 RESID 18 (V): 0.584 ----- 0.419 1.529 -2.157 0.707 RESID 19 (G): -1.402 ----- 1.751 -0.248 ----- -0.286 RESID 20 (G): -2.927 ----- -0.624 1.375 ----- -0.077 RESID 21 (V): -1.587 ----- -0.663 -2.376 -0.647 0.084 RESID 23 (A): 3.843 0.197 -0.380 -1.355 -1.425 -0.233 RESID 24 (V): 0.954 0.095 -0.355 -0.429 -0.147 0.264 RESID 25 (G): 0.240 ----- -0.375 -0.198 ----- 0.277 RESID 26 (T): -3.018 ----- -0.184 -0.781 -0.079 -0.383 RESID 27 (V): 3.038 0.035 0.329 -0.364 -0.492 -0.521 RESID 28 (L): -2.380 -0.058 0.971 -0.489 -1.775 0.360 RESID 29 (V): 0.981 0.064 1.121 -0.048 -0.891 -0.364 RESID 30 (A): 1.167 0.145 1.163 -0.470 -0.496 -0.246 RESID 31 (L): 0.139 0.124 0.473 -0.311 -1.149 0.128 RESID 32 (S): 0.782 -0.264 0.051 -0.153 -1.008 -0.035 RESID 33 (A): -0.998 0.162 -0.654 -1.061 -0.276 -0.493 RESID 34 (M): -0.294 -0.062 1.102 1.549 1.419 0.082 RESID 35 (G): -0.118 ----- 0.584 0.218 ----- -0.322 RESID 36 (F): -0.385 0.323 2.497 0.022 -1.270 -0.271 RESID 37 (T): -3.712 0.230 2.551 0.982 -0.909 0.417 RESID 38 (S): 1.672 -0.596 1.835 0.183 -0.858 -0.261 RESID 39 (V): 0.122 0.094 -0.390 -0.996 0.115 -0.148 RESID 40 (G): -0.222 ----- -0.450 -0.588 ----- -0.041 RESID 41 (I): -0.888 0.204 0.856 0.000 -0.559 -0.056 RESID 42 (A): 3.869 0.287 0.036 -0.945 -0.278 -0.491 RESID 43 (A): 0.715 -0.002 -1.068 0.223 -0.210 0.521 RESID 44 (S): -1.874 -0.164 0.045 -0.747 -0.739 0.081 RESID 45 (S): 0.061 -0.132 0.342 -0.895 -0.841 -0.583 RESID 46 (I): 2.075 0.028 0.002 0.232 0.085 -0.602 RESID 47 (A): 1.062 -0.104 1.305 -0.141 -1.019 0.496 RESID 48 (A): 0.422 -0.121 ----- 1.538 -1.885 0.008 RESID 49 (K): 2.681 0.087 4.853 -0.025 -1.043 -0.482 RESID 50 (M): -0.635 -0.481 3.886 1.954 -1.997 0.053 RESID 51 (M): -1.147 -0.544 1.230 1.821 -1.868 -0.276 RESID 52 (S): -3.314 -0.480 1.422 1.613 -1.153 -0.134 RESID 53 (T): -2.684 -0.033 0.275 0.528 -0.780 -0.593 RESID 54 (A): -5.932 0.073 0.646 -0.645 -1.447 -0.629 RESID 55 (A): 1.213 -0.219 2.774 1.930 -2.167 -0.006 RESID 56 (I): -1.636 -0.280 3.345 -0.150 -2.413 -0.094 RESID 57 (A): -7.718 -0.194 2.312 0.955 -1.660 -0.699 RESID 58 (N): -3.174 0.212 0.160 0.266 -0.346 -0.488 RESID 59 (G): -3.178 ----- 1.043 0.001 ----- -0.373 RESID 60 (G): -3.726 ----- -0.260 1.023 ----- 0.118 RESID 61 (G): -1.721 ----- 0.282 0.396 ----- -0.184 RESID 62 (V): 2.644 0.289 0.601 -0.154 0.558 -0.318 RESID 63 (A): 1.428 -0.056 1.683 -0.070 -0.798 0.167 RESID 64 (A): 4.629 -0.033 2.794 1.878 -0.300 0.001 RESID 65 (G): 0.041 ----- 1.532 1.880 ----- 0.819 RESID 66 (S): 1.312 0.288 -0.413 -1.257 -0.811 -0.937 RESID 67 (L): 0.650 -0.017 -0.093 -0.328 -0.390 -0.321 RESID 68 (V): -0.191 -0.103 -0.718 0.397 0.339 -0.051 RESID 69 (A): -0.006 0.204 1.583 -0.355 -0.490 -0.243 RESID 70 (I): -0.098 0.153 0.535 -0.653 -0.991 0.429 RESID 71 (L): 0.832 0.190 0.700 -0.327 -1.824 -0.064 RESID 72 (Q): -0.250 0.064 -0.179 -0.127 -1.086 0.180 RESID 73 (S): -0.002 0.079 0.275 -0.391 -0.791 -0.163 RESID 74 (V): -1.503 ----- 0.896 -0.379 -0.982 -0.072 RESID 75 (G): 2.268 ----- -0.635 -0.162 ----- 0.544 RESID 76 (A): -0.923 -0.073 ----- -0.218 -0.699 0.032 RESID 77 (A): -0.605 ----- -0.564 -0.480 -0.601 0.343 RESID 78 (G): -1.364 ----- 0.204 -0.681 ----- 0.241 RESID 79 (L): 2.205 ----- ----- -0.095 -1.406 0.472 RESID 80 (S): 1.481 ----- 2.752 -0.708 -0.880 -0.124 RESID 81 (V): -2.666 ----- -0.348 -0.729 -0.289 -0.104 RESID 82 (T): -1.157 ----- -0.148 -1.303 -1.142 -0.670 RESID 83 (S): -1.290 -0.083 0.088 -0.200 -0.719 0.153 RESID 84 (K): 0.873 0.120 -6.351 -0.947 -0.831 -0.466 RESID 85 (V): 0.769 ----- 0.786 -0.344 0.134 0.581 RESID 86 (I): 2.870 ----- 1.334 0.021 -2.059 0.360 RESID 87 (G): 3.872 ----- 2.784 1.208 ----- -0.172 RESID 88 (G): -0.027 ----- 0.888 1.121 ----- -0.289 RESID 89 (F): 3.135 ----- 1.525 -2.174 1.153 -0.292 RESID 90 (A): -4.827 ----- 0.496 2.916 -2.027 -0.408 RESID 91 (G): -2.577 ----- 0.938 0.076 ----- -0.296 RESID 92 (T): -2.468 ----- 4.548 0.424 0.189 -0.223 RESID 93 (A): -2.326 ----- ----- 1.386 -0.362 -0.797 RESID 94 (L): -3.611 ----- ----- 0.633 -0.889 -0.211 RESID 95 (G): -3.785 ----- 0.660 1.680 ----- -0.438 RESID 96 (A): 0.417 ----- ----- 2.166 -1.947 -0.244 RESID 97 (W): -0.950 ----- 1.440 1.218 ----- 0.326 RESID 98 (L): -5.662 ----- 2.172 -0.087 -0.748 -0.818 RESID 99 (G): -3.824 ----- 0.487 0.788 ----- -0.424 RESID 100 (S): -3.054 ----- -1.239 -0.148 -0.951 -0.202 RESID 102 (P): ----- ----- 1.542 -0.881 1.410 ----- RESID 103 (S): 2.307 ----- 0.551 -0.116 -1.251 0.209 DATA CS_STAT_INFO N RMS: 2.303 ppm Count: 99 Average Difference: 0.454 +/- 2.270 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 89 Average Difference: 0.002 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 1.552 ppm Count: 93 Average Difference: -0.697 +/- 1.395 ppm DATA CS_STAT_INFO CA RMS: 1.027 ppm Count: 100 Average Difference: -0.188 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 1.123 ppm Count: 80 Average Difference: 0.826 +/- 0.766 ppm DATA CS_STAT_INFO HN RMS: 0.370 ppm Count: 99 Average Difference: 0.116 +/- 0.353 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.366 109.366 110.761 -1.395 RESID 2 (G): C 174.543 174.543 172.712 1.831 RESID 2 (G): CA 45.695 45.695 44.807 0.888 RESID 2 (G): H 8.271 8.271 8.016 0.255 RESID 3 (K): N 121.129 121.129 123.305 -2.176 RESID 3 (K): HA 4.132 4.132 4.630 -0.498 RESID 3 (K): C 177.234 177.234 176.686 0.548 RESID 3 (K): CA 56.812 56.812 56.364 0.448 RESID 3 (K): CB 31.846 31.846 33.094 -1.248 RESID 3 (K): H 8.057 8.057 8.041 0.016 RESID 4 (E): N 120.318 120.318 122.733 -2.415 RESID 4 (E): HA 4.155 4.155 3.841 0.314 RESID 4 (E): C 176.857 176.857 176.327 0.530 RESID 4 (E): CA 56.871 56.871 58.316 -1.445 RESID 4 (E): CB 28.388 28.388 28.822 -0.434 RESID 4 (E): H 8.398 8.398 8.989 -0.591 RESID 5 (S): N 115.504 115.504 116.061 -0.557 RESID 5 (S): HA 3.843 3.843 4.245 -0.402 RESID 5 (S): C 175.337 175.337 174.120 1.217 RESID 5 (S): CA 58.524 58.524 60.229 -1.705 RESID 5 (S): CB 63.360 63.360 63.676 -0.316 RESID 5 (S): H 8.089 8.089 8.214 -0.125 RESID 6 (G): N 110.761 110.761 113.021 -2.260 RESID 6 (G): C 174.581 174.581 173.821 0.760 RESID 6 (G): CA 45.566 45.566 44.530 1.036 RESID 6 (G): H 8.197 8.197 8.164 0.033 RESID 7 (W): N 121.800 121.800 123.750 -1.950 RESID 7 (W): HA 4.560 4.560 4.640 -0.080 RESID 7 (W): C 176.920 176.920 176.020 0.900 RESID 7 (W): CA 58.081 58.081 55.858 2.223 RESID 7 (W): CB 28.679 28.679 28.487 0.192 RESID 7 (W): H 8.184 8.184 8.737 -0.553 RESID 8 (D): N 121.132 121.132 122.331 -1.199 RESID 8 (D): HA 4.395 4.395 4.236 0.159 RESID 8 (D): C 176.941 176.941 176.510 0.431 RESID 8 (D): CA 56.244 56.244 55.278 0.966 RESID 8 (D): CB 39.945 39.945 40.548 -0.603 RESID 8 (D): H 8.332 8.332 8.563 -0.231 RESID 9 (S): N 116.148 116.148 118.952 -2.804 RESID 9 (S): HA 3.861 3.861 3.975 -0.114 RESID 9 (S): CA 60.081 60.081 61.142 -1.061 RESID 9 (S): CB 62.255 62.255 63.221 -0.966 RESID 9 (S): H 8.129 8.129 9.118 -0.989 RESID 10 (G): N 110.747 110.747 109.337 1.410 RESID 10 (G): C 174.682 174.682 174.505 0.177 RESID 10 (G): CA 46.600 46.600 45.019 1.581 RESID 10 (G): H 8.216 8.216 8.467 -0.251 RESID 11 (R): N 121.405 121.405 124.222 -2.817 RESID 11 (R): HA 3.857 3.857 4.213 -0.356 RESID 11 (R): C 178.328 178.328 178.206 0.122 RESID 11 (R): CA 59.085 59.085 58.292 0.793 RESID 11 (R): CB 29.047 29.047 30.365 -1.318 RESID 11 (R): H 8.158 8.158 8.651 -0.493 RESID 12 (A): N 122.167 122.167 122.351 -0.184 RESID 12 (A): HA 4.100 4.100 4.007 0.093 RESID 12 (A): C 180.129 180.129 179.219 0.910 RESID 12 (A): CA 54.392 54.392 54.654 -0.262 RESID 12 (A): CB 17.414 17.414 17.893 -0.479 RESID 12 (A): H 7.963 7.963 8.356 -0.393 RESID 13 (A): N 122.150 122.150 120.744 1.406 RESID 13 (A): HA 4.037 4.037 3.855 0.182 RESID 13 (A): C 179.095 179.095 179.608 -0.513 RESID 13 (A): CA 54.716 54.716 55.009 -0.293 RESID 13 (A): CB 17.561 17.561 17.923 -0.362 RESID 13 (A): H 7.881 7.881 8.118 -0.237 RESID 14 (V): N 117.107 117.107 118.415 -1.308 RESID 14 (V): HA 3.480 3.480 3.592 -0.112 RESID 14 (V): C 177.586 177.586 178.236 -0.650 RESID 14 (V): CA 66.198 66.198 66.043 0.155 RESID 14 (V): CB 30.520 30.520 30.751 -0.231 RESID 14 (V): H 7.888 7.888 8.228 -0.340 RESID 15 (A): N 121.333 121.333 122.022 -0.689 RESID 15 (A): HA 3.981 3.981 3.978 0.003 RESID 15 (A): C 180.373 180.373 179.406 0.967 RESID 15 (A): CA 55.011 55.011 55.176 -0.165 RESID 15 (A): CB 17.252 17.252 17.894 -0.642 RESID 15 (A): H 8.037 8.037 7.742 0.295 RESID 16 (A): N 121.158 121.158 119.495 1.663 RESID 16 (A): HA 4.146 4.146 4.160 -0.014 RESID 16 (A): C 179.828 179.828 178.626 1.202 RESID 16 (A): CA 54.451 54.451 54.707 -0.256 RESID 16 (A): CB 17.487 17.487 18.460 -0.973 RESID 16 (A): H 7.819 7.819 7.837 -0.018 RESID 17 (V): N 118.417 118.417 116.326 2.091 RESID 17 (V): HA 3.778 3.778 3.906 -0.128 RESID 17 (V): C 178.020 178.020 177.323 0.697 RESID 17 (V): CA 65.578 65.578 63.570 2.008 RESID 17 (V): CB 31.085 31.085 31.684 -0.599 RESID 17 (V): H 7.848 7.848 7.341 0.507 RESID 18 (V): N 119.240 119.240 119.133 0.107 RESID 18 (V): C 177.719 177.719 177.010 0.709 RESID 18 (V): CA 65.991 65.991 64.934 1.057 RESID 18 (V): CB 30.187 30.187 32.029 -1.843 RESID 18 (V): H 8.377 8.377 7.615 0.762 RESID 19 (G): N 106.009 106.009 107.242 -1.233 RESID 19 (G): C 176.212 176.212 174.285 1.927 RESID 19 (G): CA 46.244 46.244 45.778 0.466 RESID 19 (G): H 8.122 8.122 7.634 0.488 RESID 20 (G): N 110.216 110.216 113.772 -3.556 RESID 20 (G): C 174.097 174.097 174.893 -0.796 RESID 20 (G): CA 46.334 46.334 44.578 1.756 RESID 20 (G): H 8.039 8.039 7.797 0.242 RESID 21 (V): N 121.188 121.188 121.839 -0.651 RESID 21 (V): C 177.073 177.073 177.490 -0.417 RESID 21 (V): CA 62.574 62.574 66.201 -3.627 RESID 21 (V): CB 30.790 30.790 31.377 -0.587 RESID 21 (V): H 7.983 7.983 8.161 -0.178 RESID 23 (A): N 125.091 125.091 121.436 3.655 RESID 23 (A): HA 4.260 4.260 4.128 0.132 RESID 23 (A): C 179.523 179.523 180.160 -0.637 RESID 23 (A): CA 53.683 53.683 55.137 -1.454 RESID 23 (A): CB 16.383 16.383 18.092 -1.709 RESID 23 (A): H 8.036 8.036 8.307 -0.271 RESID 24 (V): N 118.793 118.793 117.259 1.534 RESID 24 (V): HA 3.708 3.708 3.741 -0.033 RESID 24 (V): C 177.901 177.901 178.479 -0.578 RESID 24 (V): CA 65.430 65.430 65.597 -0.166 RESID 24 (V): CB 31.318 31.318 30.754 0.564 RESID 24 (V): H 8.195 8.195 8.159 0.036 RESID 25 (G): N 108.367 108.367 109.073 -0.706 RESID 25 (G): C 175.424 175.424 175.883 -0.459 RESID 25 (G): CA 47.334 47.334 47.566 -0.232 RESID 25 (G): H 8.651 8.651 8.391 0.260 RESID 26 (T): N 116.448 116.448 119.826 -3.378 RESID 26 (T): C 176.843 176.843 176.920 -0.077 RESID 26 (T): CA 65.962 65.962 67.955 -1.993 RESID 26 (T): CB 68.414 68.414 68.811 -0.397 RESID 26 (T): H 7.975 7.975 8.424 -0.449 RESID 27 (V): N 122.810 122.810 121.074 1.736 RESID 27 (V): HA 3.719 3.719 3.555 0.164 RESID 27 (V): C 177.618 177.618 177.231 0.387 RESID 27 (V): CA 65.726 65.726 66.569 -0.842 RESID 27 (V): CB 30.667 30.667 31.572 -0.905 RESID 27 (V): H 7.559 7.559 7.989 -0.430 RESID 28 (L): N 119.566 119.566 120.528 -0.962 RESID 28 (L): HA 3.953 3.953 3.845 0.108 RESID 28 (L): C 179.666 179.666 178.679 0.987 RESID 28 (L): CA 57.845 57.845 58.343 -0.498 RESID 28 (L): CB 40.166 40.166 41.971 -1.806 RESID 28 (L): H 8.086 8.086 7.703 0.383 RESID 29 (V): N 119.468 119.468 118.072 1.396 RESID 29 (V): HA 3.653 3.653 3.434 0.219 RESID 29 (V): C 178.639 178.639 177.787 0.852 RESID 29 (V): CA 65.473 65.473 66.609 -1.136 RESID 29 (V): CB 30.609 30.609 31.403 -0.794 RESID 29 (V): H 8.066 8.066 8.370 -0.304 RESID 30 (A): N 124.255 124.255 122.486 1.769 RESID 30 (A): HA 4.165 4.165 4.025 0.140 RESID 30 (A): C 180.303 180.303 179.585 0.718 RESID 30 (A): CA 54.834 54.834 55.320 -0.486 RESID 30 (A): CB 17.708 17.708 18.186 -0.478 RESID 30 (A): H 7.688 7.688 7.860 -0.172 RESID 31 (L): N 118.268 118.268 119.363 -1.095 RESID 31 (L): HA 4.141 4.141 4.071 0.070 RESID 31 (L): C 179.271 179.271 179.168 0.103 RESID 31 (L): CA 57.078 57.078 57.548 -0.470 RESID 31 (L): CB 40.902 40.902 40.659 0.243 RESID 31 (L): H 8.326 8.326 8.066 0.260 RESID 32 (S): N 114.984 114.984 114.535 0.449 RESID 32 (S): HA 3.952 3.952 4.120 -0.168 RESID 32 (S): C 176.284 176.284 176.249 0.035 RESID 32 (S): CA 60.885 60.885 60.932 -0.047 RESID 32 (S): CB 62.410 62.410 63.186 -0.776 RESID 32 (S): H 8.062 8.062 8.426 -0.364 RESID 33 (A): N 124.588 124.588 121.865 2.723 RESID 33 (A): HA 4.225 4.225 4.190 0.035 RESID 33 (A): C 179.033 179.033 179.409 -0.376 RESID 33 (A): CA 53.713 53.713 54.319 -0.606 RESID 33 (A): CB 17.929 17.929 19.064 -1.135 RESID 33 (A): H 7.813 7.813 7.972 -0.159 RESID 34 (M): N 116.808 116.808 113.466 3.342 RESID 34 (M): HA 4.285 4.285 4.130 0.155 RESID 34 (M): C 176.807 176.807 176.422 0.385 RESID 34 (M): CA 56.576 56.576 57.954 -1.378 RESID 34 (M): CB 32.435 32.435 31.351 1.084 RESID 34 (M): H 7.691 7.691 8.320 -0.629 RESID 35 (G): N 107.020 107.020 105.576 1.444 RESID 35 (G): C 174.493 174.493 173.884 0.609 RESID 35 (G): CA 45.065 45.065 45.782 -0.717 RESID 35 (G): H 7.793 7.793 8.196 -0.403 RESID 36 (F): N 120.285 120.285 120.929 -0.644 RESID 36 (F): HA 4.507 4.507 4.677 -0.170 RESID 36 (F): C 176.876 176.876 173.584 3.292 RESID 36 (F): CA 58.937 58.937 57.937 1.000 RESID 36 (F): CB 38.178 38.178 39.680 -1.502 RESID 36 (F): H 8.215 8.215 8.272 -0.057 RESID 37 (T): N 114.008 114.008 114.084 -0.076 RESID 37 (T): HA 4.080 4.080 4.698 -0.618 RESID 37 (T): C 175.751 175.751 173.317 2.434 RESID 37 (T): CA 64.220 64.220 61.371 2.849 RESID 37 (T): CB 68.514 68.514 71.335 -2.821 RESID 37 (T): H 8.111 8.111 7.522 0.589 RESID 38 (S): N 116.646 116.646 115.959 0.687 RESID 38 (S): HA 3.918 3.918 4.409 -0.491 RESID 38 (S): C 176.744 176.744 174.873 1.871 RESID 38 (S): CA 59.911 59.911 59.645 0.266 RESID 38 (S): CB 62.624 62.624 62.469 0.155 RESID 38 (S): H 8.079 8.079 8.501 -0.422 RESID 39 (V): N 121.929 121.929 123.160 -1.231 RESID 39 (V): HA 3.909 3.909 3.841 0.068 RESID 39 (V): C 177.033 177.033 177.877 -0.844 RESID 39 (V): CA 64.988 64.988 66.058 -1.070 RESID 39 (V): CB 30.667 30.667 31.183 -0.516 RESID 39 (V): H 7.985 7.985 8.100 -0.115 RESID 40 (G): N 108.633 108.633 108.115 0.518 RESID 40 (G): C 176.038 176.038 176.170 -0.132 RESID 40 (G): CA 46.865 46.865 47.748 -0.883 RESID 40 (G): H 8.267 8.267 8.437 -0.170 RESID 41 (I): N 122.466 122.466 119.809 2.657 RESID 41 (I): HA 3.871 3.871 3.818 0.053 RESID 41 (I): C 178.363 178.363 177.618 0.745 RESID 41 (I): CA 63.515 63.515 63.307 0.208 RESID 41 (I): CB 37.238 37.238 37.119 0.119 RESID 41 (I): H 7.865 7.865 7.842 0.023 RESID 42 (A): N 125.064 125.064 121.902 3.162 RESID 42 (A): HA 4.099 4.099 3.942 0.157 RESID 42 (A): C 179.385 179.385 179.493 -0.108 RESID 42 (A): CA 54.480 54.480 54.995 -0.515 RESID 42 (A): CB 17.487 17.487 17.706 -0.219 RESID 42 (A): H 7.930 7.930 7.782 0.148 RESID 43 (A): N 120.594 120.594 120.299 0.295 RESID 43 (A): HA 3.937 3.937 4.109 -0.172 RESID 43 (A): C 179.088 179.088 179.949 -0.861 RESID 43 (A): CA 55.100 55.100 54.776 0.324 RESID 43 (A): CB 17.635 17.635 18.144 -0.509 RESID 43 (A): H 8.639 8.639 8.402 0.237 RESID 44 (S): N 113.012 113.012 114.412 -1.400 RESID 44 (S): HA 3.966 3.966 4.265 -0.299 RESID 44 (S): C 176.898 176.898 176.747 0.151 RESID 44 (S): CA 61.139 61.139 61.635 -0.496 RESID 44 (S): CB 62.347 62.347 63.146 -0.799 RESID 44 (S): H 8.193 8.193 8.108 0.085 RESID 45 (S): N 118.714 118.714 118.220 0.494 RESID 45 (S): HA 3.975 3.975 4.195 -0.220 RESID 45 (S): C 177.131 177.131 176.148 0.983 RESID 45 (S): CA 61.210 61.210 62.020 -0.810 RESID 45 (S): CB 62.255 62.255 63.098 -0.843 RESID 45 (S): H 7.944 7.944 8.317 -0.373 RESID 46 (I): N 122.912 122.912 121.536 1.376 RESID 46 (I): HA 3.757 3.757 3.834 -0.077 RESID 46 (I): C 177.813 177.813 175.967 1.846 RESID 46 (I): CA 64.191 64.191 63.697 0.494 RESID 46 (I): CB 36.926 36.926 38.049 -1.123 RESID 46 (I): H 8.028 8.028 8.103 -0.075 RESID 47 (A): N 122.990 122.990 121.308 1.682 RESID 47 (A): HA 3.956 3.956 4.077 -0.121 RESID 47 (A): C 180.294 180.294 178.582 1.712 RESID 47 (A): CA 54.338 54.338 54.410 -0.072 RESID 47 (A): CB 17.702 17.702 18.621 -0.919 RESID 47 (A): H 8.333 8.333 7.687 0.646 RESID 48 (A): N 121.988 121.988 121.031 0.957 RESID 48 (A): HA 4.068 4.068 4.195 -0.127 RESID 48 (A): CA 54.421 54.421 52.382 2.039 RESID 48 (A): CB 17.702 17.702 19.790 -2.088 RESID 48 (A): H 7.879 7.879 7.784 0.095 RESID 49 (K): N 119.094 119.094 115.737 3.357 RESID 49 (K): HA 4.146 4.146 3.991 0.155 RESID 49 (K): C 179.649 179.649 175.686 3.963 RESID 49 (K): CA 57.157 57.157 56.251 0.906 RESID 49 (K): CB 31.330 31.330 32.233 -0.903 RESID 49 (K): H 7.727 7.727 8.341 -0.614 RESID 50 (M): N 120.498 120.498 119.378 1.120 RESID 50 (M): HA 4.156 4.156 4.215 -0.059 RESID 50 (M): C 177.949 177.949 175.026 2.923 RESID 50 (M): CA 57.136 57.136 56.594 0.542 RESID 50 (M): CB 31.922 31.922 32.207 -0.285 RESID 50 (M): H 8.395 8.395 8.202 0.193 RESID 51 (M): N 117.689 117.689 122.020 -4.331 RESID 51 (M): HA 4.222 4.222 4.585 -0.363 RESID 51 (M): C 177.674 177.674 174.623 3.051 RESID 51 (M): CA 57.638 57.638 55.038 2.600 RESID 51 (M): CB 31.785 31.785 34.065 -2.280 RESID 51 (M): H 8.234 8.234 7.999 0.235 RESID 52 (S): N 114.385 114.385 118.353 -3.968 RESID 52 (S): HA 4.001 4.001 4.736 -0.735 RESID 52 (S): C 176.079 176.079 174.709 1.370 RESID 52 (S): CA 59.911 59.911 59.642 0.268 RESID 52 (S): CB 62.624 62.624 64.400 -1.776 RESID 52 (S): H 7.893 7.893 8.642 -0.749 RESID 53 (T): N 117.304 117.304 116.308 0.996 RESID 53 (T): HA 4.104 4.104 4.516 -0.412 RESID 53 (T): C 175.436 175.436 174.876 0.560 RESID 53 (T): CA 64.220 64.220 62.830 1.390 RESID 53 (T): CB 68.514 68.514 69.853 -1.339 RESID 53 (T): H 7.794 7.794 7.631 0.163 RESID 54 (A): N 125.382 125.382 124.543 0.839 RESID 54 (A): HA 4.094 4.094 4.080 0.014 RESID 54 (A): C 178.328 178.328 176.149 2.179 RESID 54 (A): CA 54.096 54.096 53.273 0.823 RESID 54 (A): CB 17.708 17.708 17.881 -0.173 RESID 54 (A): H 8.204 8.204 8.204 -0.000 RESID 55 (A): N 119.929 119.929 121.316 -1.387 RESID 55 (A): HA 4.125 4.125 4.543 -0.418 RESID 55 (A): C 179.183 179.183 175.364 3.819 RESID 55 (A): CA 54.037 54.037 52.096 1.941 RESID 55 (A): CB 17.708 17.708 20.746 -3.038 RESID 55 (A): H 7.951 7.951 7.979 -0.028 RESID 56 (I): N 117.016 117.016 119.674 -2.658 RESID 56 (I): HA 3.950 3.950 4.248 -0.298 RESID 56 (I): C 177.222 177.222 174.145 3.077 RESID 56 (I): CA 62.184 62.184 61.923 0.261 RESID 56 (I): CB 37.073 37.073 40.507 -3.434 RESID 56 (I): H 7.561 7.561 8.100 -0.539 RESID 57 (A): N 124.191 124.191 133.382 -9.191 RESID 57 (A): HA 4.177 4.177 4.734 -0.557 RESID 57 (A): C 178.190 178.190 176.423 1.767 RESID 57 (A): CA 53.536 53.536 51.964 1.573 RESID 57 (A): CB 17.929 17.929 19.063 -1.134 RESID 57 (A): H 7.982 7.982 8.435 -0.453 RESID 58 (N): N 116.132 116.132 122.185 -6.053 RESID 58 (N): HA 4.673 4.673 4.616 0.057 RESID 58 (N): C 176.344 176.344 175.921 0.423 RESID 58 (N): CA 53.477 53.477 52.794 0.683 RESID 58 (N): CB 38.472 38.472 38.409 0.063 RESID 58 (N): H 8.113 8.113 8.362 -0.249 RESID 59 (G): N 108.808 108.808 112.756 -3.948 RESID 59 (G): C 174.958 174.958 174.479 0.479 RESID 59 (G): CA 45.655 45.655 46.369 -0.714 RESID 59 (G): H 8.152 8.152 8.571 -0.419 RESID 60 (G): N 108.832 108.832 111.913 -3.081 RESID 60 (G): C 174.631 174.631 173.988 0.643 RESID 60 (G): CA 45.419 45.419 44.509 0.910 RESID 60 (G): H 8.218 8.218 8.086 0.132 RESID 61 (G): N 108.966 108.966 109.583 -0.617 RESID 61 (G): C 174.594 174.594 174.337 0.257 RESID 61 (G): CA 45.360 45.360 43.739 1.621 RESID 61 (G): H 8.175 8.175 7.923 0.252 RESID 62 (V): N 120.209 120.209 118.461 1.748 RESID 62 (V): HA 4.006 4.006 3.933 0.073 RESID 62 (V): C 176.077 176.077 177.347 -1.270 RESID 62 (V): CA 62.390 62.390 62.212 0.178 RESID 62 (V): CB 31.698 31.698 32.776 -1.078 RESID 62 (V): H 7.882 7.882 8.277 -0.395 RESID 63 (A): N 126.966 126.966 125.277 1.689 RESID 63 (A): HA 4.026 4.026 4.213 -0.187 RESID 63 (A): C 178.064 178.064 176.028 2.036 RESID 63 (A): CA 52.503 52.503 53.187 -0.684 RESID 63 (A): CB 18.225 18.225 16.985 1.240 RESID 63 (A): H 8.237 8.237 8.661 -0.424 RESID 64 (A): N 123.432 123.432 123.344 0.088 RESID 64 (A): HA 4.015 4.015 4.424 -0.409 RESID 64 (A): C 178.995 178.995 177.527 1.468 RESID 64 (A): CA 54.421 54.421 52.454 1.967 RESID 64 (A): CB 18.003 18.003 19.805 -1.802 RESID 64 (A): H 8.421 8.421 8.610 -0.189 RESID 65 (G): N 105.577 105.577 107.645 -2.068 RESID 65 (G): C 176.367 176.367 176.063 0.304 RESID 65 (G): CA 46.244 46.244 45.521 0.723 RESID 65 (G): H 8.448 8.448 8.021 0.427 RESID 66 (S): N 117.656 117.656 117.863 -0.207 RESID 66 (S): HA 4.394 4.394 4.247 0.147 RESID 66 (S): C 176.329 176.329 176.842 -0.513 RESID 66 (S): CA 60.236 60.236 60.844 -0.608 RESID 66 (S): CB 62.476 62.476 63.063 -0.587 RESID 66 (S): H 7.899 7.899 8.577 -0.678 RESID 67 (L): N 122.743 122.743 121.458 1.285 RESID 67 (L): HA 4.050 4.050 3.994 0.056 RESID 67 (L): C 178.442 178.442 178.477 -0.035 RESID 67 (L): CA 57.520 57.520 57.803 -0.283 RESID 67 (L): CB 40.681 40.681 41.243 -0.562 RESID 67 (L): H 7.955 7.955 8.181 -0.226 RESID 68 (V): N 118.400 118.400 119.078 -0.678 RESID 68 (V): HA 3.471 3.471 3.449 0.022 RESID 68 (V): C 177.297 177.297 177.464 -0.167 RESID 68 (V): CA 66.670 66.670 67.123 -0.453 RESID 68 (V): CB 30.520 30.520 31.096 -0.576 RESID 68 (V): H 8.039 8.039 8.141 -0.102 RESID 69 (A): N 121.927 121.927 121.646 0.281 RESID 69 (A): HA 4.205 4.205 3.975 0.230 RESID 69 (A): C 181.258 181.258 179.982 1.276 RESID 69 (A): CA 54.982 54.982 55.100 -0.118 RESID 69 (A): CB 17.414 17.414 17.989 -0.575 RESID 69 (A): H 7.631 7.631 7.951 -0.320 RESID 70 (I): N 119.782 119.782 119.512 0.270 RESID 70 (I): HA 3.796 3.796 3.630 0.166 RESID 70 (I): C 178.253 178.253 177.852 0.401 RESID 70 (I): CA 64.352 64.352 64.774 -0.422 RESID 70 (I): CB 37.073 37.073 38.066 -0.994 RESID 70 (I): H 7.841 7.841 7.576 0.265 RESID 71 (L): N 120.841 120.841 120.235 0.606 RESID 71 (L): HA 3.937 3.937 3.714 0.223 RESID 71 (L): C 179.234 179.234 178.527 0.707 RESID 71 (L): CA 57.845 57.845 58.506 -0.661 RESID 71 (L): CB 40.019 40.019 41.842 -1.823 RESID 71 (L): H 8.190 8.190 8.201 -0.011 RESID 72 (Q): N 117.558 117.558 117.446 0.112 RESID 72 (Q): HA 3.969 3.969 3.862 0.107 RESID 72 (Q): C 178.530 178.530 178.561 -0.031 RESID 72 (Q): CA 58.819 58.819 59.227 -0.408 RESID 72 (Q): CB 27.280 27.280 28.631 -1.351 RESID 72 (Q): H 8.489 8.489 8.409 0.080 RESID 73 (S): N 116.103 116.103 115.150 0.953 RESID 73 (S): HA 4.233 4.233 4.130 0.103 RESID 73 (S): C 177.243 177.243 176.968 0.275 RESID 73 (S): CA 61.044 61.044 62.118 -1.074 RESID 73 (S): CB 62.257 62.257 63.128 -0.871 RESID 73 (S): H 7.855 7.855 7.955 -0.100 RESID 74 (V): N 120.362 120.362 121.135 -0.773 RESID 74 (V): C 177.979 177.979 177.504 0.475 RESID 74 (V): CA 65.106 65.106 66.249 -1.143 RESID 74 (V): CB 30.741 30.741 31.356 -0.615 RESID 74 (V): H 8.030 8.030 8.201 -0.171 RESID 75 (G): N 108.223 108.223 106.466 1.757 RESID 75 (G): C 174.913 174.913 175.496 -0.583 RESID 75 (G): CA 46.777 46.777 46.923 -0.146 RESID 75 (G): H 8.369 8.369 7.756 0.613 RESID 76 (A): N 123.550 123.550 124.448 -0.898 RESID 76 (A): HA 4.094 4.094 4.035 0.059 RESID 76 (A): CA 54.598 54.598 54.950 -0.352 RESID 76 (A): CB 17.623 17.623 18.260 -0.637 RESID 76 (A): H 8.115 8.115 8.111 0.004 RESID 77 (A): N 120.410 120.410 120.872 -0.462 RESID 77 (A): C 178.988 178.988 179.650 -0.662 RESID 77 (A): CA 54.836 54.836 55.263 -0.427 RESID 77 (A): CB 17.510 17.510 17.864 -0.354 RESID 77 (A): H 8.632 8.632 8.286 0.346 RESID 78 (G): N 105.706 105.706 107.681 -1.975 RESID 78 (G): C 175.939 175.939 176.285 -0.346 RESID 78 (G): CA 46.118 46.118 47.133 -1.015 RESID 78 (G): H 8.196 8.196 7.795 0.401 RESID 79 (L): N 124.128 124.128 121.578 2.550 RESID 79 (L): CA 57.402 57.402 57.905 -0.503 RESID 79 (L): CB 40.387 40.387 41.804 -1.417 RESID 79 (L): H 8.449 8.449 8.069 0.380 RESID 80 (S): N 116.251 116.251 114.670 1.581 RESID 80 (S): C 179.153 179.153 176.465 2.688 RESID 80 (S): CA 61.023 61.023 62.105 -1.082 RESID 80 (S): CB 62.255 62.255 63.022 -0.767 RESID 80 (S): H 8.120 8.120 8.224 -0.104 RESID 81 (V): N 119.310 119.310 121.251 -1.941 RESID 81 (V): C 177.652 177.652 177.775 -0.123 RESID 81 (V): CA 65.076 65.076 65.657 -0.581 RESID 81 (V): CB 31.330 31.330 31.330 0.000 RESID 81 (V): H 7.955 7.955 8.242 -0.287 RESID 82 (T): N 115.535 115.535 116.521 -0.986 RESID 82 (T): C 176.571 176.571 176.782 -0.211 RESID 82 (T): CA 66.434 66.434 66.291 0.143 RESID 82 (T): CB 67.742 67.742 68.199 -0.457 RESID 82 (T): H 7.888 7.888 8.445 -0.557 RESID 83 (S): N 116.537 116.537 117.355 -0.818 RESID 83 (S): HA 4.040 4.040 3.984 0.056 RESID 83 (S): C 176.761 176.761 176.586 0.175 RESID 83 (S): CA 61.564 61.564 61.832 -0.268 RESID 83 (S): CB 62.009 62.009 62.979 -0.970 RESID 83 (S): H 8.212 8.212 7.964 0.248 RESID 84 (K): N 122.353 122.353 121.063 1.290 RESID 84 (K): HA 4.119 4.119 3.973 0.146 RESID 84 (K): C 172.812 172.812 179.170 -6.358 RESID 84 (K): CA 58.435 58.435 59.637 -1.202 RESID 84 (K): CB 31.477 31.477 32.436 -0.959 RESID 84 (K): H 7.642 7.642 8.107 -0.465 RESID 85 (V): N 119.348 119.348 118.237 1.111 RESID 85 (V): C 177.948 177.948 177.771 0.177 RESID 85 (V): CA 65.389 65.389 65.506 -0.117 RESID 85 (V): CB 31.846 31.846 31.962 -0.116 RESID 85 (V): H 8.414 8.414 7.759 0.655 RESID 86 (I): N 118.769 118.769 117.294 1.475 RESID 86 (I): C 177.972 177.972 176.773 1.199 RESID 86 (I): CA 63.837 63.837 62.271 1.566 RESID 86 (I): CB 36.632 36.632 38.081 -1.448 RESID 86 (I): H 8.169 8.169 7.883 0.286 RESID 87 (G): N 107.955 107.955 104.110 3.845 RESID 87 (G): C 176.571 176.571 174.143 2.428 RESID 87 (G): CA 46.511 46.511 45.112 1.399 RESID 87 (G): H 8.182 8.182 8.342 -0.160 RESID 88 (G): N 109.117 109.117 110.010 -0.893 RESID 88 (G): C 175.524 175.524 175.035 0.489 RESID 88 (G): CA 45.832 45.832 45.061 0.771 RESID 88 (G): H 7.953 7.953 7.872 0.081 RESID 89 (F): N 121.100 121.100 120.603 0.497 RESID 89 (F): C 176.367 176.367 176.082 0.285 RESID 89 (F): CA 56.900 56.900 58.103 -1.203 RESID 89 (F): CB 38.832 38.832 38.626 0.206 RESID 89 (F): H 8.000 8.000 8.050 -0.050 RESID 90 (A): N 122.834 122.834 121.807 1.027 RESID 90 (A): C 178.348 178.348 176.535 1.813 RESID 90 (A): CA 55.277 55.277 51.869 3.408 RESID 90 (A): CB 17.414 17.414 18.230 -0.816 RESID 90 (A): H 8.322 8.322 6.650 1.672 RESID 91 (G): N 106.688 106.688 111.340 -4.652 RESID 91 (G): C 175.878 175.878 174.171 1.707 RESID 91 (G): CA 45.626 45.626 45.416 0.209 RESID 91 (G): H 8.000 8.000 8.116 -0.116 RESID 92 (T): N 115.689 115.689 115.926 -0.237 RESID 92 (T): C 178.476 178.476 173.274 5.202 RESID 92 (T): CA 63.364 63.364 63.178 0.186 RESID 92 (T): CB 69.619 69.619 68.388 1.231 RESID 92 (T): H 7.754 7.754 8.263 -0.509 RESID 93 (A): N 124.835 124.835 123.559 1.276 RESID 93 (A): CA 54.311 54.311 51.503 2.808 RESID 93 (A): CB 17.679 17.679 20.883 -3.204 RESID 93 (A): H 7.919 7.919 7.626 0.293 RESID 94 (L): N 117.445 117.445 120.188 -2.743 RESID 94 (L): CA 56.782 56.782 54.887 1.895 RESID 94 (L): CB 40.902 40.902 41.285 -0.383 RESID 94 (L): H 8.037 8.037 8.634 -0.597 RESID 95 (G): N 106.296 106.296 111.865 -5.569 RESID 95 (G): C 175.851 175.851 174.009 1.842 RESID 95 (G): CA 46.570 46.570 44.785 1.784 RESID 95 (G): H 7.900 7.900 8.020 -0.120 RESID 96 (A): N 123.872 123.872 125.583 -1.711 RESID 96 (A): CA 54.126 54.126 51.203 2.923 RESID 96 (A): CB 17.587 17.587 17.462 0.125 RESID 96 (A): H 7.804 7.804 8.227 -0.423 RESID 97 (W): N 120.348 120.348 119.606 0.742 RESID 97 (W): C 176.857 176.857 174.850 2.007 RESID 97 (W): CA 56.900 56.900 57.445 -0.545 RESID 97 (W): H 8.385 8.385 7.544 0.841 RESID 98 (L): N 117.756 117.756 120.484 -2.728 RESID 98 (L): C 177.659 177.659 177.293 0.366 RESID 98 (L): CA 55.103 55.103 54.294 0.809 RESID 98 (L): CB 41.418 41.418 43.013 -1.595 RESID 98 (L): H 7.880 7.880 8.390 -0.510 RESID 99 (G): N 107.285 107.285 107.375 -0.090 RESID 99 (G): C 173.815 173.815 173.426 0.389 RESID 99 (G): CA 44.947 44.947 44.729 0.218 RESID 99 (G): H 7.694 7.694 8.403 -0.709 RESID 100 (S): N 117.139 117.139 116.460 0.679 RESID 100 (S): C 172.179 172.179 172.759 -0.580 RESID 100 (S): CA 56.015 56.015 57.755 -1.740 RESID 100 (S): CB 62.771 62.771 63.807 -1.036 RESID 100 (S): H 8.030 8.030 8.338 -0.308 RESID 102 (P): C 177.073 177.073 176.280 0.793 RESID 102 (P): CA 62.199 62.199 62.512 -0.313 RESID 102 (P): CB 31.211 31.211 29.724 1.487 RESID 103 (S): N 117.115 117.115 116.370 0.745 RESID 103 (S): C 173.898 173.898 173.933 -0.035 RESID 103 (S): CA 57.904 57.904 59.053 -1.149 RESID 103 (S): CB 63.360 63.360 63.425 -0.065 RESID 103 (S): H 8.345 8.345 8.329 0.016 N HA C CA CB H RESID 3 (K): -2.176 -0.498 0.548 0.448 -1.248 0.016 RESID 4 (E): -2.415 0.314 0.530 -1.445 -0.434 -0.591 RESID 5 (S): -0.557 -0.402 1.217 -1.705 -0.316 -0.125 RESID 6 (G): -2.260 ----- 0.760 1.036 ----- 0.033 RESID 7 (W): -1.950 -0.080 0.900 2.223 0.192 -0.553 RESID 8 (D): -1.199 0.159 0.431 0.966 -0.603 -0.231 RESID 9 (S): -2.804 -0.114 ----- -1.061 -0.966 -0.989 RESID 10 (G): 1.410 ----- 0.177 1.581 ----- -0.251 RESID 11 (R): -2.817 -0.356 0.122 0.793 -1.318 -0.493 RESID 12 (A): -0.184 0.093 0.910 -0.262 -0.479 -0.393 RESID 13 (A): 1.406 0.182 -0.513 -0.293 -0.362 -0.237 RESID 14 (V): -1.308 -0.112 -0.650 0.155 -0.231 -0.340 RESID 15 (A): -0.689 0.003 0.967 -0.165 -0.642 0.295 RESID 16 (A): 1.663 -0.014 1.202 -0.256 -0.973 -0.018 RESID 17 (V): 2.091 -0.128 0.697 2.008 -0.599 0.507 RESID 18 (V): 0.107 ----- 0.709 1.057 -1.843 0.762 RESID 19 (G): -1.233 ----- 1.927 0.466 ----- 0.488 RESID 20 (G): -3.556 ----- -0.796 1.756 ----- 0.242 RESID 21 (V): -0.651 ----- -0.417 -3.627 -0.587 -0.178 RESID 23 (A): 3.655 0.132 -0.637 -1.454 -1.709 -0.271 RESID 24 (V): 1.534 -0.033 -0.578 -0.166 0.564 0.036 RESID 25 (G): -0.706 ----- -0.459 -0.232 ----- 0.260 RESID 26 (T): -3.378 ----- -0.077 -1.993 -0.397 -0.449 RESID 27 (V): 1.736 0.164 0.387 -0.842 -0.905 -0.430 RESID 28 (L): -0.962 0.108 0.987 -0.498 -1.806 0.383 RESID 29 (V): 1.396 0.219 0.852 -1.136 -0.794 -0.304 RESID 30 (A): 1.769 0.140 0.718 -0.486 -0.478 -0.172 RESID 31 (L): -1.095 0.070 0.103 -0.470 0.243 0.260 RESID 32 (S): 0.449 -0.168 0.035 -0.047 -0.776 -0.364 RESID 33 (A): 2.723 0.035 -0.376 -0.606 -1.135 -0.159 RESID 34 (M): 3.342 0.155 0.385 -1.378 1.084 -0.629 RESID 35 (G): 1.444 ----- 0.609 -0.717 ----- -0.403 RESID 36 (F): -0.644 -0.170 3.292 1.000 -1.502 -0.057 RESID 37 (T): -0.076 -0.618 2.434 2.849 -2.821 0.589 RESID 38 (S): 0.687 -0.491 1.871 0.266 0.155 -0.422 RESID 39 (V): -1.231 0.068 -0.844 -1.070 -0.516 -0.115 RESID 40 (G): 0.518 ----- -0.132 -0.883 ----- -0.170 RESID 41 (I): 2.657 0.053 0.745 0.208 0.119 0.023 RESID 42 (A): 3.162 0.157 -0.108 -0.515 -0.219 0.148 RESID 43 (A): 0.295 -0.172 -0.861 0.324 -0.509 0.237 RESID 44 (S): -1.400 -0.299 0.151 -0.496 -0.799 0.085 RESID 45 (S): 0.494 -0.220 0.983 -0.810 -0.843 -0.373 RESID 46 (I): 1.376 -0.077 1.846 0.494 -1.123 -0.075 RESID 47 (A): 1.682 -0.121 1.712 -0.072 -0.919 0.646 RESID 48 (A): 0.957 -0.127 ----- 2.039 -2.088 0.095 RESID 49 (K): 3.357 0.155 3.963 0.906 -0.903 -0.614 RESID 50 (M): 1.120 -0.059 2.923 0.542 -0.285 0.193 RESID 51 (M): -4.331 -0.363 3.051 2.600 -2.280 0.235 RESID 52 (S): -3.968 -0.735 1.370 0.268 -1.776 -0.749 RESID 53 (T): 0.996 -0.412 0.560 1.390 -1.339 0.163 RESID 54 (A): 0.839 0.014 2.179 0.823 -0.173 -0.000 RESID 55 (A): -1.387 -0.418 3.819 1.941 -3.038 -0.028 RESID 56 (I): -2.658 -0.298 3.077 0.261 -3.434 -0.539 RESID 57 (A): -9.191 -0.557 1.767 1.573 -1.134 -0.453 RESID 58 (N): -6.053 0.057 0.423 0.683 0.063 -0.249 RESID 59 (G): -3.948 ----- 0.479 -0.714 ----- -0.419 RESID 60 (G): -3.081 ----- 0.643 0.910 ----- 0.132 RESID 61 (G): -0.617 ----- 0.257 1.621 ----- 0.252 RESID 62 (V): 1.748 0.073 -1.270 0.178 -1.078 -0.395 RESID 63 (A): 1.689 -0.187 2.036 -0.684 1.240 -0.424 RESID 64 (A): 0.088 -0.409 1.468 1.967 -1.802 -0.189 RESID 65 (G): -2.068 ----- 0.304 0.723 ----- 0.427 RESID 66 (S): -0.207 0.147 -0.513 -0.608 -0.587 -0.678 RESID 67 (L): 1.285 0.056 -0.035 -0.283 -0.562 -0.226 RESID 68 (V): -0.678 0.022 -0.167 -0.453 -0.576 -0.102 RESID 69 (A): 0.281 0.230 1.276 -0.118 -0.575 -0.320 RESID 70 (I): 0.270 0.166 0.401 -0.422 -0.994 0.265 RESID 71 (L): 0.606 0.223 0.707 -0.661 -1.823 -0.011 RESID 72 (Q): 0.112 0.107 -0.031 -0.408 -1.351 0.080 RESID 73 (S): 0.953 0.103 0.275 -1.074 -0.871 -0.100 RESID 74 (V): -0.773 ----- 0.475 -1.143 -0.615 -0.171 RESID 75 (G): 1.757 ----- -0.583 -0.146 ----- 0.613 RESID 76 (A): -0.898 0.059 ----- -0.352 -0.637 0.004 RESID 77 (A): -0.462 ----- -0.662 -0.427 -0.354 0.346 RESID 78 (G): -1.975 ----- -0.346 -1.015 ----- 0.401 RESID 79 (L): 2.550 ----- ----- -0.503 -1.417 0.380 RESID 80 (S): 1.581 ----- 2.688 -1.082 -0.767 -0.104 RESID 81 (V): -1.941 ----- -0.123 -0.581 0.000 -0.287 RESID 82 (T): -0.986 ----- -0.211 0.143 -0.457 -0.557 RESID 83 (S): -0.818 0.056 0.175 -0.268 -0.970 0.248 RESID 84 (K): 1.290 0.146 -6.358 -1.202 -0.959 -0.465 RESID 85 (V): 1.111 ----- 0.177 -0.117 -0.116 0.655 RESID 86 (I): 1.475 ----- 1.199 1.566 -1.448 0.286 RESID 87 (G): 3.845 ----- 2.428 1.399 ----- -0.160 RESID 88 (G): -0.893 ----- 0.489 0.771 ----- 0.081 RESID 89 (F): 0.497 ----- 0.285 -1.203 0.206 -0.050 RESID 90 (A): 1.027 ----- 1.813 3.408 -0.816 1.672 RESID 91 (G): -4.652 ----- 1.707 0.209 ----- -0.116 RESID 92 (T): -0.237 ----- 5.202 0.186 1.231 -0.509 RESID 93 (A): 1.276 ----- ----- 2.808 -3.204 0.293 RESID 94 (L): -2.743 ----- ----- 1.895 -0.383 -0.597 RESID 95 (G): -5.569 ----- 1.842 1.784 ----- -0.120 RESID 96 (A): -1.711 ----- ----- 2.923 0.125 -0.423 RESID 97 (W): 0.742 ----- 2.007 -0.545 ----- 0.841 RESID 98 (L): -2.728 ----- 0.366 0.809 -1.595 -0.510 RESID 99 (G): -0.090 ----- 0.389 0.218 ----- -0.709 RESID 100 (S): 0.679 ----- -0.580 -1.740 -1.036 -0.308 RESID 102 (P): ----- ----- 0.793 -0.313 1.487 ----- RESID 103 (S): 0.745 ----- -0.035 -1.149 -0.065 0.016 DATA CS_STAT_INFO N RMS: 2.225 ppm Count: 99 Average Difference: 0.312 +/- 2.214 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 89 Average Difference: 0.027 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 1.565 ppm Count: 93 Average Difference: -0.706 +/- 1.404 ppm DATA CS_STAT_INFO CA RMS: 1.221 ppm Count: 100 Average Difference: -0.152 +/- 1.218 ppm DATA CS_STAT_INFO CB RMS: 1.197 ppm Count: 80 Average Difference: 0.783 +/- 0.911 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 99 Average Difference: 0.065 +/- 0.410 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.366 109.366 111.063 -1.697 RESID 2 (G): C 174.543 174.543 174.020 0.523 RESID 2 (G): CA 45.695 45.695 45.459 0.236 RESID 2 (G): H 8.271 8.271 8.622 -0.351 RESID 3 (K): N 121.129 121.129 119.467 1.662 RESID 3 (K): HA 4.132 4.132 4.469 -0.337 RESID 3 (K): C 177.234 177.234 175.216 2.018 RESID 3 (K): CA 56.812 56.812 56.831 -0.019 RESID 3 (K): CB 31.846 31.846 32.560 -0.714 RESID 3 (K): H 8.057 8.057 7.677 0.380 RESID 4 (E): N 120.318 120.318 120.984 -0.666 RESID 4 (E): HA 4.155 4.155 4.424 -0.269 RESID 4 (E): C 176.857 176.857 175.747 1.110 RESID 4 (E): CA 56.871 56.871 56.652 0.219 RESID 4 (E): CB 28.388 28.388 30.186 -1.798 RESID 4 (E): H 8.398 8.398 8.378 0.020 RESID 5 (S): N 115.504 115.504 116.204 -0.700 RESID 5 (S): HA 3.843 3.843 4.374 -0.531 RESID 5 (S): C 175.337 175.337 174.202 1.135 RESID 5 (S): CA 58.524 58.524 58.555 -0.031 RESID 5 (S): CB 63.360 63.360 63.051 0.309 RESID 5 (S): H 8.089 8.089 8.041 0.048 RESID 6 (G): N 110.761 110.761 112.130 -1.369 RESID 6 (G): C 174.581 174.581 175.293 -0.712 RESID 6 (G): CA 45.566 45.566 45.563 0.003 RESID 6 (G): H 8.197 8.197 8.563 -0.366 RESID 7 (W): N 121.800 121.800 123.405 -1.605 RESID 7 (W): HA 4.560 4.560 4.511 0.049 RESID 7 (W): C 176.920 176.920 176.612 0.308 RESID 7 (W): CA 58.081 58.081 58.840 -0.759 RESID 7 (W): CB 28.679 28.679 29.636 -0.957 RESID 7 (W): H 8.184 8.184 8.040 0.144 RESID 8 (D): N 121.132 121.132 117.189 3.943 RESID 8 (D): HA 4.395 4.395 4.504 -0.109 RESID 8 (D): C 176.941 176.941 174.979 1.962 RESID 8 (D): CA 56.244 56.244 54.996 1.248 RESID 8 (D): CB 39.945 39.945 41.041 -1.096 RESID 8 (D): H 8.332 8.332 8.145 0.187 RESID 9 (S): N 116.148 116.148 116.562 -0.414 RESID 9 (S): HA 3.861 3.861 4.343 -0.482 RESID 9 (S): CA 60.081 60.081 58.547 1.534 RESID 9 (S): CB 62.255 62.255 65.113 -2.858 RESID 9 (S): H 8.129 8.129 8.530 -0.401 RESID 10 (G): N 110.747 110.747 112.029 -1.282 RESID 10 (G): C 174.682 174.682 174.774 -0.092 RESID 10 (G): CA 46.600 46.600 45.465 1.135 RESID 10 (G): H 8.216 8.216 8.458 -0.242 RESID 11 (R): N 121.405 121.405 119.810 1.595 RESID 11 (R): HA 3.857 3.857 4.214 -0.357 RESID 11 (R): C 178.328 178.328 178.813 -0.485 RESID 11 (R): CA 59.085 59.085 57.980 1.105 RESID 11 (R): CB 29.047 29.047 30.231 -1.184 RESID 11 (R): H 8.158 8.158 8.519 -0.361 RESID 12 (A): N 122.167 122.167 121.662 0.505 RESID 12 (A): HA 4.100 4.100 4.056 0.044 RESID 12 (A): C 180.129 180.129 179.270 0.859 RESID 12 (A): CA 54.392 54.392 54.514 -0.122 RESID 12 (A): CB 17.414 17.414 17.909 -0.495 RESID 12 (A): H 7.963 7.963 8.382 -0.419 RESID 13 (A): N 122.150 122.150 122.138 0.012 RESID 13 (A): HA 4.037 4.037 3.805 0.232 RESID 13 (A): C 179.095 179.095 179.230 -0.135 RESID 13 (A): CA 54.716 54.716 55.153 -0.437 RESID 13 (A): CB 17.561 17.561 18.198 -0.637 RESID 13 (A): H 7.881 7.881 7.472 0.409 RESID 14 (V): N 117.107 117.107 117.290 -0.183 RESID 14 (V): HA 3.480 3.480 3.605 -0.125 RESID 14 (V): C 177.586 177.586 177.810 -0.224 RESID 14 (V): CA 66.198 66.198 65.353 0.845 RESID 14 (V): CB 30.520 30.520 30.215 0.305 RESID 14 (V): H 7.888 7.888 8.097 -0.209 RESID 15 (A): N 121.333 121.333 122.685 -1.352 RESID 15 (A): HA 3.981 3.981 3.919 0.062 RESID 15 (A): C 180.373 180.373 179.302 1.071 RESID 15 (A): CA 55.011 55.011 55.138 -0.127 RESID 15 (A): CB 17.252 17.252 17.720 -0.468 RESID 15 (A): H 8.037 8.037 7.836 0.201 RESID 16 (A): N 121.158 121.158 120.480 0.678 RESID 16 (A): HA 4.146 4.146 4.126 0.020 RESID 16 (A): C 179.828 179.828 179.071 0.757 RESID 16 (A): CA 54.451 54.451 54.849 -0.398 RESID 16 (A): CB 17.487 17.487 18.350 -0.863 RESID 16 (A): H 7.819 7.819 7.777 0.042 RESID 17 (V): N 118.417 118.417 115.464 2.953 RESID 17 (V): HA 3.778 3.778 3.944 -0.166 RESID 17 (V): C 178.020 178.020 176.686 1.334 RESID 17 (V): CA 65.578 65.578 63.593 1.985 RESID 17 (V): CB 31.085 31.085 31.275 -0.190 RESID 17 (V): H 7.848 7.848 7.850 -0.002 RESID 18 (V): N 119.240 119.240 119.454 -0.214 RESID 18 (V): C 177.719 177.719 176.761 0.958 RESID 18 (V): CA 65.991 65.991 63.375 2.616 RESID 18 (V): CB 30.187 30.187 32.210 -2.023 RESID 18 (V): H 8.377 8.377 7.393 0.984 RESID 19 (G): N 106.009 106.009 106.672 -0.663 RESID 19 (G): C 176.212 176.212 174.536 1.676 RESID 19 (G): CA 46.244 46.244 47.227 -0.983 RESID 19 (G): H 8.122 8.122 8.079 0.043 RESID 20 (G): N 110.216 110.216 112.478 -2.262 RESID 20 (G): C 174.097 174.097 175.602 -1.505 RESID 20 (G): CA 46.334 46.334 44.803 1.530 RESID 20 (G): H 8.039 8.039 7.987 0.052 RESID 21 (V): N 121.188 121.188 119.974 1.214 RESID 21 (V): C 177.073 177.073 177.690 -0.617 RESID 21 (V): CA 62.574 62.574 66.216 -3.642 RESID 21 (V): CB 30.790 30.790 31.303 -0.513 RESID 21 (V): H 7.983 7.983 7.579 0.404 RESID 23 (A): N 125.091 125.091 121.670 3.421 RESID 23 (A): HA 4.260 4.260 4.007 0.253 RESID 23 (A): C 179.523 179.523 179.411 0.112 RESID 23 (A): CA 53.683 53.683 55.210 -1.527 RESID 23 (A): CB 16.383 16.383 17.956 -1.573 RESID 23 (A): H 8.036 8.036 7.859 0.177 RESID 24 (V): N 118.793 118.793 115.459 3.334 RESID 24 (V): HA 3.708 3.708 3.779 -0.071 RESID 24 (V): C 177.901 177.901 177.990 -0.089 RESID 24 (V): CA 65.430 65.430 65.529 -0.099 RESID 24 (V): CB 31.318 31.318 31.065 0.253 RESID 24 (V): H 8.195 8.195 8.145 0.050 RESID 25 (G): N 108.367 108.367 109.514 -1.147 RESID 25 (G): C 175.424 175.424 175.942 -0.518 RESID 25 (G): CA 47.334 47.334 47.427 -0.093 RESID 25 (G): H 8.651 8.651 8.324 0.327 RESID 26 (T): N 116.448 116.448 119.586 -3.138 RESID 26 (T): C 176.843 176.843 176.616 0.227 RESID 26 (T): CA 65.962 65.962 66.474 -0.512 RESID 26 (T): CB 68.414 68.414 68.382 0.032 RESID 26 (T): H 7.975 7.975 8.373 -0.398 RESID 27 (V): N 122.810 122.810 122.271 0.539 RESID 27 (V): HA 3.719 3.719 3.593 0.126 RESID 27 (V): C 177.618 177.618 177.245 0.373 RESID 27 (V): CA 65.726 65.726 66.334 -0.608 RESID 27 (V): CB 30.667 30.667 31.685 -1.018 RESID 27 (V): H 7.559 7.559 8.122 -0.563 RESID 28 (L): N 119.566 119.566 120.219 -0.653 RESID 28 (L): HA 3.953 3.953 3.942 0.011 RESID 28 (L): C 179.666 179.666 178.697 0.969 RESID 28 (L): CA 57.845 57.845 58.032 -0.187 RESID 28 (L): CB 40.166 40.166 42.042 -1.876 RESID 28 (L): H 8.086 8.086 7.745 0.341 RESID 29 (V): N 119.468 119.468 118.811 0.657 RESID 29 (V): HA 3.653 3.653 3.502 0.151 RESID 29 (V): C 178.639 178.639 177.572 1.067 RESID 29 (V): CA 65.473 65.473 66.572 -1.099 RESID 29 (V): CB 30.609 30.609 31.414 -0.805 RESID 29 (V): H 8.066 8.066 8.155 -0.089 RESID 30 (A): N 124.255 124.255 122.144 2.111 RESID 30 (A): HA 4.165 4.165 4.152 0.013 RESID 30 (A): C 180.303 180.303 178.863 1.440 RESID 30 (A): CA 54.834 54.834 54.758 0.076 RESID 30 (A): CB 17.708 17.708 18.444 -0.736 RESID 30 (A): H 7.688 7.688 7.810 -0.122 RESID 31 (L): N 118.268 118.268 118.010 0.258 RESID 31 (L): HA 4.141 4.141 4.121 0.020 RESID 31 (L): C 179.271 179.271 178.138 1.133 RESID 31 (L): CA 57.078 57.078 57.060 0.018 RESID 31 (L): CB 40.902 40.902 42.348 -1.446 RESID 31 (L): H 8.326 8.326 7.890 0.436 RESID 32 (S): N 114.984 114.984 113.445 1.539 RESID 32 (S): HA 3.952 3.952 4.416 -0.464 RESID 32 (S): C 176.284 176.284 174.986 1.298 RESID 32 (S): CA 60.885 60.885 60.214 0.671 RESID 32 (S): CB 62.410 62.410 63.988 -1.578 RESID 32 (S): H 8.062 8.062 7.913 0.149 RESID 33 (A): N 124.588 124.588 122.746 1.842 RESID 33 (A): HA 4.225 4.225 4.176 0.049 RESID 33 (A): C 179.033 179.033 177.963 1.070 RESID 33 (A): CA 53.713 53.713 53.233 0.480 RESID 33 (A): CB 17.929 17.929 18.999 -1.070 RESID 33 (A): H 7.813 7.813 7.865 -0.052 RESID 34 (M): N 116.808 116.808 115.040 1.768 RESID 34 (M): HA 4.285 4.285 4.193 0.092 RESID 34 (M): C 176.807 176.807 175.676 1.131 RESID 34 (M): CA 56.576 56.576 56.035 0.541 RESID 34 (M): CB 32.435 32.435 31.874 0.561 RESID 34 (M): H 7.691 7.691 8.533 -0.842 RESID 35 (G): N 107.020 107.020 106.966 0.054 RESID 35 (G): C 174.493 174.493 173.585 0.908 RESID 35 (G): CA 45.065 45.065 45.365 -0.300 RESID 35 (G): H 7.793 7.793 7.934 -0.141 RESID 36 (F): N 120.285 120.285 124.587 -4.302 RESID 36 (F): HA 4.507 4.507 4.850 -0.343 RESID 36 (F): C 176.876 176.876 174.880 1.996 RESID 36 (F): CA 58.937 58.937 57.427 1.510 RESID 36 (F): CB 38.178 38.178 40.944 -2.766 RESID 36 (F): H 8.215 8.215 8.191 0.024 RESID 37 (T): N 114.008 114.008 115.462 -1.454 RESID 37 (T): HA 4.080 4.080 4.339 -0.259 RESID 37 (T): C 175.751 175.751 174.246 1.505 RESID 37 (T): CA 64.220 64.220 61.930 2.290 RESID 37 (T): CB 68.514 68.514 69.706 -1.192 RESID 37 (T): H 8.111 8.111 8.157 -0.046 RESID 38 (S): N 116.646 116.646 116.648 -0.002 RESID 38 (S): HA 3.918 3.918 4.431 -0.513 RESID 38 (S): C 176.744 176.744 176.087 0.657 RESID 38 (S): CA 59.911 59.911 58.710 1.201 RESID 38 (S): CB 62.624 62.624 63.705 -1.081 RESID 38 (S): H 8.079 8.079 8.432 -0.353 RESID 39 (V): N 121.929 121.929 120.558 1.371 RESID 39 (V): HA 3.909 3.909 3.541 0.368 RESID 39 (V): C 177.033 177.033 177.646 -0.613 RESID 39 (V): CA 64.988 64.988 64.763 0.225 RESID 39 (V): CB 30.667 30.667 30.598 0.070 RESID 39 (V): H 7.985 7.985 8.183 -0.198 RESID 40 (G): N 108.633 108.633 108.870 -0.237 RESID 40 (G): C 176.038 176.038 176.405 -0.367 RESID 40 (G): CA 46.865 46.865 47.320 -0.455 RESID 40 (G): H 8.267 8.267 8.537 -0.270 RESID 41 (I): N 122.466 122.466 122.052 0.414 RESID 41 (I): HA 3.871 3.871 3.655 0.216 RESID 41 (I): C 178.363 178.363 177.787 0.576 RESID 41 (I): CA 63.515 63.515 64.594 -1.079 RESID 41 (I): CB 37.238 37.238 37.776 -0.538 RESID 41 (I): H 7.865 7.865 8.094 -0.229 RESID 42 (A): N 125.064 125.064 121.661 3.403 RESID 42 (A): HA 4.099 4.099 4.023 0.076 RESID 42 (A): C 179.385 179.385 178.955 0.430 RESID 42 (A): CA 54.480 54.480 55.118 -0.638 RESID 42 (A): CB 17.487 17.487 17.977 -0.490 RESID 42 (A): H 7.930 7.930 7.635 0.295 RESID 43 (A): N 120.594 120.594 120.185 0.409 RESID 43 (A): HA 3.937 3.937 4.144 -0.207 RESID 43 (A): C 179.088 179.088 180.030 -0.942 RESID 43 (A): CA 55.100 55.100 54.756 0.344 RESID 43 (A): CB 17.635 17.635 18.049 -0.413 RESID 43 (A): H 8.639 8.639 8.005 0.634 RESID 44 (S): N 113.012 113.012 115.329 -2.317 RESID 44 (S): HA 3.966 3.966 4.197 -0.231 RESID 44 (S): C 176.898 176.898 176.860 0.038 RESID 44 (S): CA 61.139 61.139 62.234 -1.095 RESID 44 (S): CB 62.347 62.347 63.148 -0.801 RESID 44 (S): H 8.193 8.193 8.201 -0.008 RESID 45 (S): N 118.714 118.714 118.004 0.710 RESID 45 (S): HA 3.975 3.975 4.189 -0.214 RESID 45 (S): C 177.131 177.131 175.985 1.146 RESID 45 (S): CA 61.210 61.210 61.976 -0.766 RESID 45 (S): CB 62.255 62.255 63.160 -0.904 RESID 45 (S): H 7.944 7.944 8.206 -0.262 RESID 46 (I): N 122.912 122.912 121.764 1.148 RESID 46 (I): HA 3.757 3.757 3.787 -0.030 RESID 46 (I): C 177.813 177.813 177.068 0.745 RESID 46 (I): CA 64.191 64.191 64.032 0.159 RESID 46 (I): CB 36.926 36.926 38.189 -1.263 RESID 46 (I): H 8.028 8.028 8.004 0.024 RESID 47 (A): N 122.990 122.990 122.006 0.984 RESID 47 (A): HA 3.956 3.956 4.049 -0.093 RESID 47 (A): C 180.294 180.294 178.327 1.967 RESID 47 (A): CA 54.338 54.338 54.196 0.142 RESID 47 (A): CB 17.702 17.702 18.743 -1.041 RESID 47 (A): H 8.333 8.333 8.083 0.250 RESID 48 (A): N 121.988 121.988 122.248 -0.260 RESID 48 (A): HA 4.068 4.068 4.201 -0.133 RESID 48 (A): CA 54.421 54.421 52.316 2.105 RESID 48 (A): CB 17.702 17.702 19.637 -1.935 RESID 48 (A): H 7.879 7.879 7.719 0.160 RESID 49 (K): N 119.094 119.094 117.816 1.278 RESID 49 (K): HA 4.146 4.146 3.927 0.219 RESID 49 (K): C 179.649 179.649 175.138 4.511 RESID 49 (K): CA 57.157 57.157 57.163 -0.005 RESID 49 (K): CB 31.330 31.330 30.810 0.520 RESID 49 (K): H 7.727 7.727 8.228 -0.501 RESID 50 (M): N 120.498 120.498 121.283 -0.785 RESID 50 (M): HA 4.156 4.156 4.465 -0.309 RESID 50 (M): C 177.949 177.949 174.939 3.010 RESID 50 (M): CA 57.136 57.136 55.228 1.908 RESID 50 (M): CB 31.922 31.922 33.875 -1.953 RESID 50 (M): H 8.395 8.395 7.979 0.416 RESID 51 (M): N 117.689 117.689 121.815 -4.126 RESID 51 (M): HA 4.222 4.222 4.316 -0.094 RESID 51 (M): C 177.674 177.674 174.874 2.800 RESID 51 (M): CA 57.638 57.638 55.616 2.022 RESID 51 (M): CB 31.785 31.785 32.426 -0.641 RESID 51 (M): H 8.234 8.234 8.306 -0.072 RESID 52 (S): N 114.385 114.385 119.433 -5.048 RESID 52 (S): HA 4.001 4.001 4.710 -0.709 RESID 52 (S): C 176.079 176.079 174.671 1.408 RESID 52 (S): CA 59.911 59.911 57.306 2.605 RESID 52 (S): CB 62.624 62.624 63.117 -0.493 RESID 52 (S): H 7.893 7.893 8.494 -0.601 RESID 53 (T): N 117.304 117.304 121.219 -3.915 RESID 53 (T): HA 4.104 4.104 4.124 -0.020 RESID 53 (T): C 175.436 175.436 174.881 0.555 RESID 53 (T): CA 64.220 64.220 63.003 1.217 RESID 53 (T): CB 68.514 68.514 69.903 -1.389 RESID 53 (T): H 7.794 7.794 8.132 -0.338 RESID 54 (A): N 125.382 125.382 129.210 -3.828 RESID 54 (A): HA 4.094 4.094 4.291 -0.197 RESID 54 (A): C 178.328 178.328 176.329 1.999 RESID 54 (A): CA 54.096 54.096 52.292 1.804 RESID 54 (A): CB 17.708 17.708 19.550 -1.842 RESID 54 (A): H 8.204 8.204 8.351 -0.147 RESID 55 (A): N 119.929 119.929 125.495 -5.566 RESID 55 (A): HA 4.125 4.125 4.535 -0.410 RESID 55 (A): C 179.183 179.183 177.099 2.084 RESID 55 (A): CA 54.037 54.037 51.104 2.933 RESID 55 (A): CB 17.708 17.708 20.201 -2.493 RESID 55 (A): H 7.951 7.951 8.261 -0.310 RESID 56 (I): N 117.016 117.016 122.507 -5.491 RESID 56 (I): HA 3.950 3.950 4.062 -0.112 RESID 56 (I): C 177.222 177.222 175.775 1.447 RESID 56 (I): CA 62.184 62.184 60.839 1.345 RESID 56 (I): CB 37.073 37.073 38.117 -1.044 RESID 56 (I): H 7.561 7.561 8.545 -0.984 RESID 57 (A): N 124.191 124.191 130.805 -6.614 RESID 57 (A): HA 4.177 4.177 4.094 0.083 RESID 57 (A): C 178.190 178.190 176.408 1.782 RESID 57 (A): CA 53.536 53.536 52.485 1.051 RESID 57 (A): CB 17.929 17.929 18.754 -0.825 RESID 57 (A): H 7.982 7.982 8.495 -0.513 RESID 58 (N): N 116.132 116.132 117.550 -1.418 RESID 58 (N): HA 4.673 4.673 4.501 0.172 RESID 58 (N): C 176.344 176.344 174.476 1.868 RESID 58 (N): CA 53.477 53.477 53.638 -0.161 RESID 58 (N): CB 38.472 38.472 38.908 -0.436 RESID 58 (N): H 8.113 8.113 8.403 -0.290 RESID 59 (G): N 108.808 108.808 107.893 0.915 RESID 59 (G): C 174.958 174.958 174.391 0.567 RESID 59 (G): CA 45.655 45.655 44.507 1.148 RESID 59 (G): H 8.152 8.152 7.893 0.259 RESID 60 (G): N 108.832 108.832 108.869 -0.037 RESID 60 (G): C 174.631 174.631 174.574 0.057 RESID 60 (G): CA 45.419 45.419 46.005 -0.586 RESID 60 (G): H 8.218 8.218 8.622 -0.404 RESID 61 (G): N 108.966 108.966 105.680 3.286 RESID 61 (G): C 174.594 174.594 173.951 0.643 RESID 61 (G): CA 45.360 45.360 44.853 0.507 RESID 61 (G): H 8.175 8.175 7.866 0.309 RESID 62 (V): N 120.209 120.209 120.929 -0.720 RESID 62 (V): HA 4.006 4.006 4.058 -0.052 RESID 62 (V): C 176.077 176.077 176.942 -0.865 RESID 62 (V): CA 62.390 62.390 63.715 -1.325 RESID 62 (V): CB 31.698 31.698 32.172 -0.474 RESID 62 (V): H 7.882 7.882 8.520 -0.638 RESID 63 (A): N 126.966 126.966 123.353 3.613 RESID 63 (A): HA 4.026 4.026 4.663 -0.637 RESID 63 (A): C 178.064 178.064 175.861 2.203 RESID 63 (A): CA 52.503 52.503 51.434 1.069 RESID 63 (A): CB 18.225 18.225 18.921 -0.696 RESID 63 (A): H 8.237 8.237 7.978 0.259 RESID 64 (A): N 123.432 123.432 124.885 -1.453 RESID 64 (A): HA 4.015 4.015 4.564 -0.549 RESID 64 (A): C 178.995 178.995 176.063 2.932 RESID 64 (A): CA 54.421 54.421 52.586 1.835 RESID 64 (A): CB 18.003 18.003 20.417 -2.414 RESID 64 (A): H 8.421 8.421 8.221 0.200 RESID 65 (G): N 105.577 105.577 110.312 -4.735 RESID 65 (G): C 176.367 176.367 174.955 1.412 RESID 65 (G): CA 46.244 46.244 44.633 1.611 RESID 65 (G): H 8.448 8.448 8.010 0.438 RESID 66 (S): N 117.656 117.656 116.292 1.364 RESID 66 (S): HA 4.394 4.394 4.219 0.175 RESID 66 (S): C 176.329 176.329 176.788 -0.459 RESID 66 (S): CA 60.236 60.236 60.866 -0.630 RESID 66 (S): CB 62.476 62.476 63.028 -0.552 RESID 66 (S): H 7.899 7.899 8.522 -0.623 RESID 67 (L): N 122.743 122.743 122.602 0.141 RESID 67 (L): HA 4.050 4.050 3.991 0.059 RESID 67 (L): C 178.442 178.442 178.350 0.092 RESID 67 (L): CA 57.520 57.520 58.051 -0.531 RESID 67 (L): CB 40.681 40.681 42.117 -1.436 RESID 67 (L): H 7.955 7.955 7.998 -0.043 RESID 68 (V): N 118.400 118.400 118.289 0.111 RESID 68 (V): HA 3.471 3.471 3.510 -0.039 RESID 68 (V): C 177.297 177.297 177.374 -0.077 RESID 68 (V): CA 66.670 66.670 66.553 0.117 RESID 68 (V): CB 30.520 30.520 30.885 -0.365 RESID 68 (V): H 8.039 8.039 8.013 0.026 RESID 69 (A): N 121.927 121.927 122.629 -0.702 RESID 69 (A): HA 4.205 4.205 4.007 0.198 RESID 69 (A): C 181.258 181.258 179.241 2.017 RESID 69 (A): CA 54.982 54.982 55.388 -0.406 RESID 69 (A): CB 17.414 17.414 18.230 -0.816 RESID 69 (A): H 7.631 7.631 7.967 -0.336 RESID 70 (I): N 119.782 119.782 117.083 2.699 RESID 70 (I): HA 3.796 3.796 3.897 -0.101 RESID 70 (I): C 178.253 178.253 177.691 0.562 RESID 70 (I): CA 64.352 64.352 63.463 0.889 RESID 70 (I): CB 37.073 37.073 37.690 -0.617 RESID 70 (I): H 7.841 7.841 7.714 0.127 RESID 71 (L): N 120.841 120.841 122.028 -1.187 RESID 71 (L): HA 3.937 3.937 3.780 0.157 RESID 71 (L): C 179.234 179.234 178.697 0.537 RESID 71 (L): CA 57.845 57.845 59.093 -1.248 RESID 71 (L): CB 40.019 40.019 41.849 -1.830 RESID 71 (L): H 8.190 8.190 8.382 -0.192 RESID 72 (Q): N 117.558 117.558 117.108 0.450 RESID 72 (Q): HA 3.969 3.969 3.950 0.019 RESID 72 (Q): C 178.530 178.530 178.767 -0.237 RESID 72 (Q): CA 58.819 58.819 59.078 -0.259 RESID 72 (Q): CB 27.280 27.280 28.730 -1.450 RESID 72 (Q): H 8.489 8.489 8.434 0.055 RESID 73 (S): N 116.103 116.103 116.090 0.013 RESID 73 (S): HA 4.233 4.233 4.122 0.111 RESID 73 (S): C 177.243 177.243 176.812 0.431 RESID 73 (S): CA 61.044 61.044 62.267 -1.223 RESID 73 (S): CB 62.257 62.257 63.167 -0.910 RESID 73 (S): H 7.855 7.855 8.137 -0.282 RESID 74 (V): N 120.362 120.362 118.024 2.338 RESID 74 (V): C 177.979 177.979 177.375 0.604 RESID 74 (V): CA 65.106 65.106 65.651 -0.545 RESID 74 (V): CB 30.741 30.741 31.461 -0.720 RESID 74 (V): H 8.030 8.030 8.059 -0.029 RESID 75 (G): N 108.223 108.223 108.055 0.168 RESID 75 (G): C 174.913 174.913 175.514 -0.601 RESID 75 (G): CA 46.777 46.777 47.050 -0.273 RESID 75 (G): H 8.369 8.369 7.829 0.540 RESID 76 (A): N 123.550 123.550 124.495 -0.945 RESID 76 (A): HA 4.094 4.094 4.124 -0.030 RESID 76 (A): CA 54.598 54.598 54.902 -0.304 RESID 76 (A): CB 17.623 17.623 18.289 -0.666 RESID 76 (A): H 8.115 8.115 8.415 -0.300 RESID 77 (A): N 120.410 120.410 120.866 -0.456 RESID 77 (A): C 178.988 178.988 179.554 -0.566 RESID 77 (A): CA 54.836 54.836 55.378 -0.542 RESID 77 (A): CB 17.510 17.510 17.946 -0.436 RESID 77 (A): H 8.632 8.632 8.288 0.344 RESID 78 (G): N 105.706 105.706 107.345 -1.639 RESID 78 (G): C 175.939 175.939 176.239 -0.300 RESID 78 (G): CA 46.118 46.118 47.081 -0.963 RESID 78 (G): H 8.196 8.196 7.846 0.350 RESID 79 (L): N 124.128 124.128 121.701 2.427 RESID 79 (L): CA 57.402 57.402 57.887 -0.485 RESID 79 (L): CB 40.387 40.387 41.866 -1.479 RESID 79 (L): H 8.449 8.449 8.058 0.391 RESID 80 (S): N 116.251 116.251 115.015 1.236 RESID 80 (S): C 179.153 179.153 176.277 2.876 RESID 80 (S): CA 61.023 61.023 62.318 -1.295 RESID 80 (S): CB 62.255 62.255 63.187 -0.932 RESID 80 (S): H 8.120 8.120 8.280 -0.160 RESID 81 (V): N 119.310 119.310 121.224 -1.914 RESID 81 (V): C 177.652 177.652 177.747 -0.095 RESID 81 (V): CA 65.076 65.076 65.453 -0.377 RESID 81 (V): CB 31.330 31.330 31.709 -0.379 RESID 81 (V): H 7.955 7.955 8.040 -0.085 RESID 82 (T): N 115.535 115.535 116.256 -0.721 RESID 82 (T): C 176.571 176.571 176.646 -0.075 RESID 82 (T): CA 66.434 66.434 66.906 -0.472 RESID 82 (T): CB 67.742 67.742 68.417 -0.675 RESID 82 (T): H 7.888 7.888 8.426 -0.538 RESID 83 (S): N 116.537 116.537 117.985 -1.448 RESID 83 (S): HA 4.040 4.040 4.002 0.038 RESID 83 (S): C 176.761 176.761 176.462 0.299 RESID 83 (S): CA 61.564 61.564 62.005 -0.441 RESID 83 (S): CB 62.009 62.009 63.155 -1.146 RESID 83 (S): H 8.212 8.212 8.217 -0.005 RESID 84 (K): N 122.353 122.353 121.481 0.872 RESID 84 (K): HA 4.119 4.119 4.175 -0.056 RESID 84 (K): C 172.812 172.812 179.602 -6.790 RESID 84 (K): CA 58.435 58.435 59.710 -1.275 RESID 84 (K): CB 31.477 31.477 32.461 -0.984 RESID 84 (K): H 7.642 7.642 8.448 -0.806 RESID 85 (V): N 119.348 119.348 118.279 1.069 RESID 85 (V): C 177.948 177.948 177.731 0.217 RESID 85 (V): CA 65.389 65.389 65.111 0.278 RESID 85 (V): CB 31.846 31.846 31.750 0.096 RESID 85 (V): H 8.414 8.414 7.859 0.555 RESID 86 (I): N 118.769 118.769 119.238 -0.469 RESID 86 (I): C 177.972 177.972 176.359 1.613 RESID 86 (I): CA 63.837 63.837 64.131 -0.294 RESID 86 (I): CB 36.632 36.632 38.902 -2.270 RESID 86 (I): H 8.169 8.169 7.826 0.343 RESID 87 (G): N 107.955 107.955 104.707 3.248 RESID 87 (G): C 176.571 176.571 174.288 2.283 RESID 87 (G): CA 46.511 46.511 44.835 1.676 RESID 87 (G): H 8.182 8.182 8.189 -0.007 RESID 88 (G): N 109.117 109.117 113.256 -4.139 RESID 88 (G): C 175.524 175.524 174.020 1.504 RESID 88 (G): CA 45.832 45.832 47.091 -1.259 RESID 88 (G): H 7.953 7.953 8.147 -0.194 RESID 89 (F): N 121.100 121.100 123.558 -2.458 RESID 89 (F): C 176.367 176.367 173.650 2.717 RESID 89 (F): CA 56.900 56.900 58.489 -1.589 RESID 89 (F): CB 38.832 38.832 41.382 -2.550 RESID 89 (F): H 8.000 8.000 8.323 -0.323 RESID 90 (A): N 122.834 122.834 122.280 0.554 RESID 90 (A): C 178.348 178.348 175.991 2.357 RESID 90 (A): CA 55.277 55.277 51.968 3.309 RESID 90 (A): CB 17.414 17.414 18.363 -0.949 RESID 90 (A): H 8.322 8.322 8.003 0.319 RESID 91 (G): N 106.688 106.688 109.199 -2.511 RESID 91 (G): C 175.878 175.878 173.403 2.475 RESID 91 (G): CA 45.626 45.626 45.127 0.499 RESID 91 (G): H 8.000 8.000 8.130 -0.130 RESID 92 (T): N 115.689 115.689 116.724 -1.035 RESID 92 (T): C 178.476 178.476 173.117 5.359 RESID 92 (T): CA 63.364 63.364 63.713 -0.349 RESID 92 (T): CB 69.619 69.619 69.008 0.611 RESID 92 (T): H 7.754 7.754 8.270 -0.516 RESID 93 (A): N 124.835 124.835 128.940 -4.105 RESID 93 (A): CA 54.311 54.311 51.649 2.662 RESID 93 (A): CB 17.679 17.679 20.767 -3.088 RESID 93 (A): H 7.919 7.919 8.085 -0.166 RESID 94 (L): N 117.445 117.445 119.248 -1.803 RESID 94 (L): CA 56.782 56.782 55.164 1.618 RESID 94 (L): CB 40.902 40.902 40.684 0.218 RESID 94 (L): H 8.037 8.037 8.231 -0.194 RESID 95 (G): N 106.296 106.296 107.223 -0.927 RESID 95 (G): C 175.851 175.851 173.387 2.464 RESID 95 (G): CA 46.570 46.570 43.866 2.704 RESID 95 (G): H 7.900 7.900 7.687 0.213 RESID 96 (A): N 123.872 123.872 124.113 -0.241 RESID 96 (A): CA 54.126 54.126 52.309 1.817 RESID 96 (A): CB 17.587 17.587 19.249 -1.662 RESID 96 (A): H 7.804 7.804 8.225 -0.421 RESID 97 (W): N 120.348 120.348 125.155 -4.807 RESID 97 (W): C 176.857 176.857 175.741 1.116 RESID 97 (W): CA 56.900 56.900 56.410 0.491 RESID 97 (W): H 8.385 8.385 8.637 -0.252 RESID 98 (L): N 117.756 117.756 126.066 -8.310 RESID 98 (L): C 177.659 177.659 177.652 0.007 RESID 98 (L): CA 55.103 55.103 55.781 -0.678 RESID 98 (L): CB 41.418 41.418 42.654 -1.236 RESID 98 (L): H 7.880 7.880 8.185 -0.305 RESID 99 (G): N 107.285 107.285 109.415 -2.130 RESID 99 (G): C 173.815 173.815 174.847 -1.032 RESID 99 (G): CA 44.947 44.947 45.496 -0.549 RESID 99 (G): H 7.694 7.694 8.234 -0.540 RESID 100 (S): N 117.139 117.139 117.247 -0.108 RESID 100 (S): C 172.179 172.179 173.059 -0.880 RESID 100 (S): CA 56.015 56.015 56.546 -0.531 RESID 100 (S): CB 62.771 62.771 64.240 -1.469 RESID 100 (S): H 8.030 8.030 8.327 -0.297 RESID 102 (P): C 177.073 177.073 176.602 0.471 RESID 102 (P): CA 62.199 62.199 63.225 -1.026 RESID 102 (P): CB 31.211 31.211 31.564 -0.353 RESID 103 (S): N 117.115 117.115 118.012 -0.897 RESID 103 (S): C 173.898 173.898 174.224 -0.326 RESID 103 (S): CA 57.904 57.904 58.818 -0.914 RESID 103 (S): CB 63.360 63.360 63.056 0.304 RESID 103 (S): H 8.345 8.345 8.558 -0.213 N HA C CA CB H RESID 3 (K): 1.662 -0.337 2.018 -0.019 -0.714 0.380 RESID 4 (E): -0.666 -0.269 1.110 0.219 -1.798 0.020 RESID 5 (S): -0.700 -0.531 1.135 -0.031 0.309 0.048 RESID 6 (G): -1.369 ----- -0.712 0.003 ----- -0.366 RESID 7 (W): -1.605 0.049 0.308 -0.759 -0.957 0.144 RESID 8 (D): 3.943 -0.109 1.962 1.248 -1.096 0.187 RESID 9 (S): -0.414 -0.482 ----- 1.534 -2.858 -0.401 RESID 10 (G): -1.282 ----- -0.092 1.135 ----- -0.242 RESID 11 (R): 1.595 -0.357 -0.485 1.105 -1.184 -0.361 RESID 12 (A): 0.505 0.044 0.859 -0.122 -0.495 -0.419 RESID 13 (A): 0.012 0.232 -0.135 -0.437 -0.637 0.409 RESID 14 (V): -0.183 -0.125 -0.224 0.845 0.305 -0.209 RESID 15 (A): -1.352 0.062 1.071 -0.127 -0.468 0.201 RESID 16 (A): 0.678 0.020 0.757 -0.398 -0.863 0.042 RESID 17 (V): 2.953 -0.166 1.334 1.985 -0.190 -0.002 RESID 18 (V): -0.214 ----- 0.958 2.616 -2.023 0.984 RESID 19 (G): -0.663 ----- 1.676 -0.983 ----- 0.043 RESID 20 (G): -2.262 ----- -1.505 1.530 ----- 0.052 RESID 21 (V): 1.214 ----- -0.617 -3.642 -0.513 0.404 RESID 23 (A): 3.421 0.253 0.112 -1.527 -1.573 0.177 RESID 24 (V): 3.334 -0.071 -0.089 -0.099 0.253 0.050 RESID 25 (G): -1.147 ----- -0.518 -0.093 ----- 0.327 RESID 26 (T): -3.138 ----- 0.227 -0.512 0.032 -0.398 RESID 27 (V): 0.539 0.126 0.373 -0.608 -1.018 -0.563 RESID 28 (L): -0.653 0.011 0.969 -0.187 -1.876 0.341 RESID 29 (V): 0.657 0.151 1.067 -1.099 -0.805 -0.089 RESID 30 (A): 2.111 0.013 1.440 0.076 -0.736 -0.122 RESID 31 (L): 0.258 0.020 1.133 0.018 -1.446 0.436 RESID 32 (S): 1.539 -0.464 1.298 0.671 -1.578 0.149 RESID 33 (A): 1.842 0.049 1.070 0.480 -1.070 -0.052 RESID 34 (M): 1.768 0.092 1.131 0.541 0.561 -0.842 RESID 35 (G): 0.054 ----- 0.908 -0.300 ----- -0.141 RESID 36 (F): -4.302 -0.343 1.996 1.510 -2.766 0.024 RESID 37 (T): -1.454 -0.259 1.505 2.290 -1.192 -0.046 RESID 38 (S): -0.002 -0.513 0.657 1.201 -1.081 -0.353 RESID 39 (V): 1.371 0.368 -0.613 0.225 0.070 -0.198 RESID 40 (G): -0.237 ----- -0.367 -0.455 ----- -0.270 RESID 41 (I): 0.414 0.216 0.576 -1.079 -0.538 -0.229 RESID 42 (A): 3.403 0.076 0.430 -0.638 -0.490 0.295 RESID 43 (A): 0.409 -0.207 -0.942 0.344 -0.413 0.634 RESID 44 (S): -2.317 -0.231 0.038 -1.095 -0.801 -0.008 RESID 45 (S): 0.710 -0.214 1.146 -0.766 -0.904 -0.262 RESID 46 (I): 1.148 -0.030 0.745 0.159 -1.263 0.024 RESID 47 (A): 0.984 -0.093 1.967 0.142 -1.041 0.250 RESID 48 (A): -0.260 -0.133 ----- 2.105 -1.935 0.160 RESID 49 (K): 1.278 0.219 4.511 -0.005 0.520 -0.501 RESID 50 (M): -0.785 -0.309 3.010 1.908 -1.953 0.416 RESID 51 (M): -4.126 -0.094 2.800 2.022 -0.641 -0.072 RESID 52 (S): -5.048 -0.709 1.408 2.605 -0.493 -0.601 RESID 53 (T): -3.915 -0.020 0.555 1.217 -1.389 -0.338 RESID 54 (A): -3.828 -0.197 1.999 1.804 -1.842 -0.147 RESID 55 (A): -5.566 -0.410 2.084 2.933 -2.493 -0.310 RESID 56 (I): -5.491 -0.112 1.447 1.345 -1.044 -0.984 RESID 57 (A): -6.614 0.083 1.782 1.051 -0.825 -0.513 RESID 58 (N): -1.418 0.172 1.868 -0.161 -0.436 -0.290 RESID 59 (G): 0.915 ----- 0.567 1.148 ----- 0.259 RESID 60 (G): -0.037 ----- 0.057 -0.586 ----- -0.404 RESID 61 (G): 3.286 ----- 0.643 0.507 ----- 0.309 RESID 62 (V): -0.720 -0.052 -0.865 -1.325 -0.474 -0.638 RESID 63 (A): 3.613 -0.637 2.203 1.069 -0.696 0.259 RESID 64 (A): -1.453 -0.549 2.932 1.835 -2.414 0.200 RESID 65 (G): -4.735 ----- 1.412 1.611 ----- 0.438 RESID 66 (S): 1.364 0.175 -0.459 -0.630 -0.552 -0.623 RESID 67 (L): 0.141 0.059 0.092 -0.531 -1.436 -0.043 RESID 68 (V): 0.111 -0.039 -0.077 0.117 -0.365 0.026 RESID 69 (A): -0.702 0.198 2.017 -0.406 -0.816 -0.336 RESID 70 (I): 2.699 -0.101 0.562 0.889 -0.617 0.127 RESID 71 (L): -1.187 0.157 0.537 -1.248 -1.830 -0.192 RESID 72 (Q): 0.450 0.019 -0.237 -0.259 -1.450 0.055 RESID 73 (S): 0.013 0.111 0.431 -1.223 -0.910 -0.282 RESID 74 (V): 2.338 ----- 0.604 -0.545 -0.720 -0.029 RESID 75 (G): 0.168 ----- -0.601 -0.273 ----- 0.540 RESID 76 (A): -0.945 -0.030 ----- -0.304 -0.666 -0.300 RESID 77 (A): -0.456 ----- -0.566 -0.542 -0.436 0.344 RESID 78 (G): -1.639 ----- -0.300 -0.963 ----- 0.350 RESID 79 (L): 2.427 ----- ----- -0.485 -1.479 0.391 RESID 80 (S): 1.236 ----- 2.876 -1.295 -0.932 -0.160 RESID 81 (V): -1.914 ----- -0.095 -0.377 -0.379 -0.085 RESID 82 (T): -0.721 ----- -0.075 -0.472 -0.675 -0.538 RESID 83 (S): -1.448 0.038 0.299 -0.441 -1.146 -0.005 RESID 84 (K): 0.872 -0.056 -6.790 -1.275 -0.984 -0.806 RESID 85 (V): 1.069 ----- 0.217 0.278 0.096 0.555 RESID 86 (I): -0.469 ----- 1.613 -0.294 -2.270 0.343 RESID 87 (G): 3.248 ----- 2.283 1.676 ----- -0.007 RESID 88 (G): -4.139 ----- 1.504 -1.259 ----- -0.194 RESID 89 (F): -2.458 ----- 2.717 -1.589 -2.550 -0.323 RESID 90 (A): 0.554 ----- 2.357 3.309 -0.949 0.319 RESID 91 (G): -2.511 ----- 2.475 0.499 ----- -0.130 RESID 92 (T): -1.035 ----- 5.359 -0.349 0.611 -0.516 RESID 93 (A): -4.105 ----- ----- 2.662 -3.088 -0.166 RESID 94 (L): -1.803 ----- ----- 1.618 0.218 -0.194 RESID 95 (G): -0.927 ----- 2.464 2.704 ----- 0.213 RESID 96 (A): -0.241 ----- ----- 1.817 -1.662 -0.421 RESID 97 (W): -4.807 ----- 1.116 0.491 ----- -0.252 RESID 98 (L): -8.310 ----- 0.007 -0.678 -1.236 -0.305 RESID 99 (G): -2.130 ----- -1.032 -0.549 ----- -0.540 RESID 100 (S): -0.108 ----- -0.880 -0.531 -1.469 -0.297 RESID 102 (P): ----- ----- 0.471 -1.026 -0.353 ----- RESID 103 (S): -0.897 ----- -0.326 -0.914 0.304 -0.213 DATA CS_STAT_INFO N RMS: 2.396 ppm Count: 99 Average Difference: 0.508 +/- 2.353 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 89 Average Difference: 0.031 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 1.637 ppm Count: 93 Average Difference: -0.787 +/- 1.443 ppm DATA CS_STAT_INFO CA RMS: 1.233 ppm Count: 100 Average Difference: -0.238 +/- 1.216 ppm DATA CS_STAT_INFO CB RMS: 1.253 ppm Count: 80 Average Difference: 0.959 +/- 0.812 ppm DATA CS_STAT_INFO HN RMS: 0.357 ppm Count: 99 Average Difference: 0.068 +/- 0.352 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.366 109.366 111.932 -2.566 RESID 2 (G): C 174.543 174.543 174.577 -0.034 RESID 2 (G): CA 45.695 45.695 45.630 0.065 RESID 2 (G): H 8.271 8.271 8.322 -0.051 RESID 3 (K): N 121.129 121.129 120.505 0.624 RESID 3 (K): HA 4.132 4.132 4.506 -0.374 RESID 3 (K): C 177.234 177.234 177.392 -0.158 RESID 3 (K): CA 56.812 56.812 57.890 -1.078 RESID 3 (K): CB 31.846 31.846 33.050 -1.204 RESID 3 (K): H 8.057 8.057 8.406 -0.349 RESID 4 (E): N 120.318 120.318 116.841 3.477 RESID 4 (E): HA 4.155 4.155 4.445 -0.290 RESID 4 (E): C 176.857 176.857 177.181 -0.324 RESID 4 (E): CA 56.871 56.871 56.792 0.079 RESID 4 (E): CB 28.388 28.388 30.872 -2.484 RESID 4 (E): H 8.398 8.398 8.367 0.031 RESID 5 (S): N 115.504 115.504 114.880 0.624 RESID 5 (S): HA 3.843 3.843 4.636 -0.793 RESID 5 (S): C 175.337 175.337 174.068 1.269 RESID 5 (S): CA 58.524 58.524 58.643 -0.119 RESID 5 (S): CB 63.360 63.360 65.230 -1.870 RESID 5 (S): H 8.089 8.089 8.274 -0.185 RESID 6 (G): N 110.761 110.761 109.515 1.246 RESID 6 (G): C 174.581 174.581 173.742 0.839 RESID 6 (G): CA 45.566 45.566 44.693 0.873 RESID 6 (G): H 8.197 8.197 7.809 0.388 RESID 7 (W): N 121.800 121.800 125.606 -3.806 RESID 7 (W): HA 4.560 4.560 4.984 -0.424 RESID 7 (W): C 176.920 176.920 175.231 1.689 RESID 7 (W): CA 58.081 58.081 56.110 1.971 RESID 7 (W): CB 28.679 28.679 29.025 -0.346 RESID 7 (W): H 8.184 8.184 8.546 -0.362 RESID 8 (D): N 121.132 121.132 121.033 0.099 RESID 8 (D): HA 4.395 4.395 4.612 -0.217 RESID 8 (D): C 176.941 176.941 174.731 2.210 RESID 8 (D): CA 56.244 56.244 54.401 1.843 RESID 8 (D): CB 39.945 39.945 42.585 -2.640 RESID 8 (D): H 8.332 8.332 7.869 0.463 RESID 9 (S): N 116.148 116.148 118.096 -1.948 RESID 9 (S): HA 3.861 3.861 4.642 -0.781 RESID 9 (S): CA 60.081 60.081 58.110 1.971 RESID 9 (S): CB 62.255 62.255 64.902 -2.647 RESID 9 (S): H 8.129 8.129 8.261 -0.132 RESID 10 (G): N 110.747 110.747 111.790 -1.043 RESID 10 (G): C 174.682 174.682 175.228 -0.546 RESID 10 (G): CA 46.600 46.600 44.520 2.079 RESID 10 (G): H 8.216 8.216 8.326 -0.110 RESID 11 (R): N 121.405 121.405 119.498 1.907 RESID 11 (R): HA 3.857 3.857 3.991 -0.134 RESID 11 (R): C 178.328 178.328 179.170 -0.842 RESID 11 (R): CA 59.085 59.085 58.815 0.270 RESID 11 (R): CB 29.047 29.047 30.181 -1.134 RESID 11 (R): H 8.158 8.158 8.526 -0.368 RESID 12 (A): N 122.167 122.167 122.709 -0.542 RESID 12 (A): HA 4.100 4.100 4.057 0.043 RESID 12 (A): C 180.129 180.129 179.460 0.669 RESID 12 (A): CA 54.392 54.392 54.767 -0.375 RESID 12 (A): CB 17.414 17.414 17.962 -0.548 RESID 12 (A): H 7.963 7.963 8.295 -0.332 RESID 13 (A): N 122.150 122.150 121.493 0.657 RESID 13 (A): HA 4.037 4.037 3.995 0.042 RESID 13 (A): C 179.095 179.095 180.012 -0.917 RESID 13 (A): CA 54.716 54.716 54.821 -0.105 RESID 13 (A): CB 17.561 17.561 17.983 -0.422 RESID 13 (A): H 7.881 7.881 8.326 -0.445 RESID 14 (V): N 117.107 117.107 119.156 -2.049 RESID 14 (V): HA 3.480 3.480 3.493 -0.013 RESID 14 (V): C 177.586 177.586 177.903 -0.317 RESID 14 (V): CA 66.198 66.198 66.571 -0.373 RESID 14 (V): CB 30.520 30.520 31.523 -1.003 RESID 14 (V): H 7.888 7.888 8.001 -0.113 RESID 15 (A): N 121.333 121.333 121.492 -0.159 RESID 15 (A): HA 3.981 3.981 3.934 0.047 RESID 15 (A): C 180.373 180.373 179.287 1.086 RESID 15 (A): CA 55.011 55.011 55.133 -0.122 RESID 15 (A): CB 17.252 17.252 17.741 -0.489 RESID 15 (A): H 8.037 8.037 7.680 0.357 RESID 16 (A): N 121.158 121.158 120.418 0.740 RESID 16 (A): HA 4.146 4.146 4.152 -0.006 RESID 16 (A): C 179.828 179.828 179.067 0.761 RESID 16 (A): CA 54.451 54.451 54.710 -0.259 RESID 16 (A): CB 17.487 17.487 18.321 -0.834 RESID 16 (A): H 7.819 7.819 7.782 0.037 RESID 17 (V): N 118.417 118.417 115.844 2.573 RESID 17 (V): HA 3.778 3.778 3.890 -0.112 RESID 17 (V): C 178.020 178.020 176.717 1.303 RESID 17 (V): CA 65.578 65.578 63.964 1.614 RESID 17 (V): CB 31.085 31.085 31.823 -0.738 RESID 17 (V): H 7.848 7.848 7.693 0.155 RESID 18 (V): N 119.240 119.240 118.747 0.493 RESID 18 (V): C 177.719 177.719 176.667 1.052 RESID 18 (V): CA 65.991 65.991 64.253 1.738 RESID 18 (V): CB 30.187 30.187 32.522 -2.335 RESID 18 (V): H 8.377 8.377 7.379 0.998 RESID 19 (G): N 106.009 106.009 106.388 -0.379 RESID 19 (G): C 176.212 176.212 174.333 1.879 RESID 19 (G): CA 46.244 46.244 46.538 -0.294 RESID 19 (G): H 8.122 8.122 8.066 0.056 RESID 20 (G): N 110.216 110.216 111.412 -1.196 RESID 20 (G): C 174.097 174.097 175.584 -1.487 RESID 20 (G): CA 46.334 46.334 44.966 1.368 RESID 20 (G): H 8.039 8.039 8.280 -0.241 RESID 21 (V): N 121.188 121.188 118.862 2.326 RESID 21 (V): C 177.073 177.073 177.565 -0.492 RESID 21 (V): CA 62.574 62.574 65.583 -3.009 RESID 21 (V): CB 30.790 30.790 31.477 -0.687 RESID 21 (V): H 7.983 7.983 7.682 0.301 RESID 23 (A): N 125.091 125.091 122.810 2.281 RESID 23 (A): HA 4.260 4.260 4.041 0.219 RESID 23 (A): C 179.523 179.523 179.800 -0.277 RESID 23 (A): CA 53.683 53.683 55.121 -1.438 RESID 23 (A): CB 16.383 16.383 17.998 -1.615 RESID 23 (A): H 8.036 8.036 7.434 0.602 RESID 24 (V): N 118.793 118.793 117.864 0.929 RESID 24 (V): HA 3.708 3.708 3.744 -0.036 RESID 24 (V): C 177.901 177.901 178.456 -0.555 RESID 24 (V): CA 65.430 65.430 64.689 0.742 RESID 24 (V): CB 31.318 31.318 30.740 0.578 RESID 24 (V): H 8.195 8.195 8.069 0.126 RESID 25 (G): N 108.367 108.367 108.696 -0.329 RESID 25 (G): C 175.424 175.424 175.792 -0.368 RESID 25 (G): CA 47.334 47.334 47.690 -0.356 RESID 25 (G): H 8.651 8.651 8.353 0.298 RESID 26 (T): N 116.448 116.448 119.091 -2.643 RESID 26 (T): C 176.843 176.843 176.991 -0.148 RESID 26 (T): CA 65.962 65.962 67.574 -1.612 RESID 26 (T): CB 68.414 68.414 68.686 -0.272 RESID 26 (T): H 7.975 7.975 8.327 -0.352 RESID 27 (V): N 122.810 122.810 121.165 1.645 RESID 27 (V): HA 3.719 3.719 3.654 0.065 RESID 27 (V): C 177.618 177.618 177.505 0.113 RESID 27 (V): CA 65.726 65.726 66.935 -1.209 RESID 27 (V): CB 30.667 30.667 31.423 -0.756 RESID 27 (V): H 7.559 7.559 8.065 -0.506 RESID 28 (L): N 119.566 119.566 121.180 -1.614 RESID 28 (L): HA 3.953 3.953 4.016 -0.063 RESID 28 (L): C 179.666 179.666 178.891 0.775 RESID 28 (L): CA 57.845 57.845 58.567 -0.722 RESID 28 (L): CB 40.166 40.166 42.067 -1.901 RESID 28 (L): H 8.086 8.086 7.739 0.347 RESID 29 (V): N 119.468 119.468 119.013 0.455 RESID 29 (V): HA 3.653 3.653 3.578 0.075 RESID 29 (V): C 178.639 178.639 177.571 1.068 RESID 29 (V): CA 65.473 65.473 66.041 -0.568 RESID 29 (V): CB 30.609 30.609 31.673 -1.064 RESID 29 (V): H 8.066 8.066 8.487 -0.421 RESID 30 (A): N 124.255 124.255 122.228 2.027 RESID 30 (A): HA 4.165 4.165 4.116 0.049 RESID 30 (A): C 180.303 180.303 179.438 0.865 RESID 30 (A): CA 54.834 54.834 54.661 0.173 RESID 30 (A): CB 17.708 17.708 18.441 -0.733 RESID 30 (A): H 7.688 7.688 7.612 0.076 RESID 31 (L): N 118.268 118.268 118.555 -0.287 RESID 31 (L): HA 4.141 4.141 4.015 0.126 RESID 31 (L): C 179.271 179.271 178.171 1.100 RESID 31 (L): CA 57.078 57.078 57.324 -0.246 RESID 31 (L): CB 40.902 40.902 42.288 -1.386 RESID 31 (L): H 8.326 8.326 7.923 0.403 RESID 32 (S): N 114.984 114.984 112.347 2.637 RESID 32 (S): HA 3.952 3.952 4.263 -0.311 RESID 32 (S): C 176.284 176.284 175.213 1.071 RESID 32 (S): CA 60.885 60.885 59.852 1.033 RESID 32 (S): CB 62.410 62.410 63.722 -1.312 RESID 32 (S): H 8.062 8.062 7.996 0.066 RESID 33 (A): N 124.588 124.588 123.873 0.715 RESID 33 (A): HA 4.225 4.225 4.071 0.154 RESID 33 (A): C 179.033 179.033 178.048 0.985 RESID 33 (A): CA 53.713 53.713 52.770 0.943 RESID 33 (A): CB 17.929 17.929 19.087 -1.158 RESID 33 (A): H 7.813 7.813 7.548 0.265 RESID 34 (M): N 116.808 116.808 115.360 1.448 RESID 34 (M): HA 4.285 4.285 4.261 0.024 RESID 34 (M): C 176.807 176.807 175.727 1.080 RESID 34 (M): CA 56.576 56.576 56.220 0.356 RESID 34 (M): CB 32.435 32.435 31.631 0.804 RESID 34 (M): H 7.691 7.691 8.502 -0.811 RESID 35 (G): N 107.020 107.020 105.401 1.619 RESID 35 (G): C 174.493 174.493 174.337 0.156 RESID 35 (G): CA 45.065 45.065 45.256 -0.191 RESID 35 (G): H 7.793 7.793 8.136 -0.343 RESID 36 (F): N 120.285 120.285 119.661 0.624 RESID 36 (F): HA 4.507 4.507 4.133 0.374 RESID 36 (F): C 176.876 176.876 174.290 2.586 RESID 36 (F): CA 58.937 58.937 58.978 -0.041 RESID 36 (F): CB 38.178 38.178 37.747 0.431 RESID 36 (F): H 8.215 8.215 8.421 -0.206 RESID 37 (T): N 114.008 114.008 115.172 -1.164 RESID 37 (T): HA 4.080 4.080 4.689 -0.609 RESID 37 (T): C 175.751 175.751 173.533 2.218 RESID 37 (T): CA 64.220 64.220 61.607 2.613 RESID 37 (T): CB 68.514 68.514 69.681 -1.167 RESID 37 (T): H 8.111 8.111 8.189 -0.078 RESID 38 (S): N 116.646 116.646 122.667 -6.021 RESID 38 (S): HA 3.918 3.918 4.481 -0.563 RESID 38 (S): C 176.744 176.744 174.888 1.856 RESID 38 (S): CA 59.911 59.911 58.838 1.073 RESID 38 (S): CB 62.624 62.624 63.407 -0.783 RESID 38 (S): H 8.079 8.079 8.227 -0.148 RESID 39 (V): N 121.929 121.929 119.772 2.157 RESID 39 (V): HA 3.909 3.909 3.702 0.207 RESID 39 (V): C 177.033 177.033 177.919 -0.886 RESID 39 (V): CA 64.988 64.988 65.815 -0.827 RESID 39 (V): CB 30.667 30.667 31.062 -0.395 RESID 39 (V): H 7.985 7.985 7.848 0.137 RESID 40 (G): N 108.633 108.633 108.309 0.324 RESID 40 (G): C 176.038 176.038 176.407 -0.369 RESID 40 (G): CA 46.865 46.865 47.316 -0.451 RESID 40 (G): H 8.267 8.267 8.325 -0.058 RESID 41 (I): N 122.466 122.466 123.028 -0.562 RESID 41 (I): HA 3.871 3.871 3.675 0.196 RESID 41 (I): C 178.363 178.363 178.061 0.302 RESID 41 (I): CA 63.515 63.515 63.660 -0.145 RESID 41 (I): CB 37.238 37.238 36.953 0.285 RESID 41 (I): H 7.865 7.865 7.848 0.017 RESID 42 (A): N 125.064 125.064 121.726 3.338 RESID 42 (A): HA 4.099 4.099 3.918 0.181 RESID 42 (A): C 179.385 179.385 179.383 0.002 RESID 42 (A): CA 54.480 54.480 55.420 -0.940 RESID 42 (A): CB 17.487 17.487 17.957 -0.470 RESID 42 (A): H 7.930 7.930 8.599 -0.669 RESID 43 (A): N 120.594 120.594 120.037 0.557 RESID 43 (A): HA 3.937 3.937 4.002 -0.065 RESID 43 (A): C 179.088 179.088 180.097 -1.009 RESID 43 (A): CA 55.100 55.100 54.850 0.250 RESID 43 (A): CB 17.635 17.635 17.909 -0.274 RESID 43 (A): H 8.639 8.639 8.117 0.522 RESID 44 (S): N 113.012 113.012 114.317 -1.305 RESID 44 (S): HA 3.966 3.966 4.236 -0.270 RESID 44 (S): C 176.898 176.898 176.901 -0.003 RESID 44 (S): CA 61.139 61.139 61.340 -0.201 RESID 44 (S): CB 62.347 62.347 63.079 -0.732 RESID 44 (S): H 8.193 8.193 8.336 -0.143 RESID 45 (S): N 118.714 118.714 118.399 0.315 RESID 45 (S): HA 3.975 3.975 4.241 -0.266 RESID 45 (S): C 177.131 177.131 176.498 0.633 RESID 45 (S): CA 61.210 61.210 62.151 -0.941 RESID 45 (S): CB 62.255 62.255 63.043 -0.788 RESID 45 (S): H 7.944 7.944 8.207 -0.263 RESID 46 (I): N 122.912 122.912 118.727 4.185 RESID 46 (I): HA 3.757 3.757 3.939 -0.182 RESID 46 (I): C 177.813 177.813 177.263 0.550 RESID 46 (I): CA 64.191 64.191 64.066 0.125 RESID 46 (I): CB 36.926 36.926 37.479 -0.553 RESID 46 (I): H 8.028 8.028 8.429 -0.401 RESID 47 (A): N 122.990 122.990 122.955 0.035 RESID 47 (A): HA 3.956 3.956 4.022 -0.066 RESID 47 (A): C 180.294 180.294 178.828 1.466 RESID 47 (A): CA 54.338 54.338 54.222 0.116 RESID 47 (A): CB 17.702 17.702 18.673 -0.971 RESID 47 (A): H 8.333 8.333 7.881 0.452 RESID 48 (A): N 121.988 121.988 121.181 0.807 RESID 48 (A): HA 4.068 4.068 4.208 -0.140 RESID 48 (A): CA 54.421 54.421 52.611 1.810 RESID 48 (A): CB 17.702 17.702 19.663 -1.961 RESID 48 (A): H 7.879 7.879 7.704 0.175 RESID 49 (K): N 119.094 119.094 117.649 1.445 RESID 49 (K): HA 4.146 4.146 4.043 0.103 RESID 49 (K): C 179.649 179.649 175.678 3.971 RESID 49 (K): CA 57.157 57.157 57.097 0.060 RESID 49 (K): CB 31.330 31.330 30.250 1.080 RESID 49 (K): H 7.727 7.727 8.219 -0.492 RESID 50 (M): N 120.498 120.498 120.321 0.177 RESID 50 (M): HA 4.156 4.156 4.525 -0.369 RESID 50 (M): C 177.949 177.949 177.094 0.855 RESID 50 (M): CA 57.136 57.136 55.255 1.881 RESID 50 (M): CB 31.922 31.922 33.491 -1.569 RESID 50 (M): H 8.395 8.395 8.333 0.062 RESID 51 (M): N 117.689 117.689 121.268 -3.579 RESID 51 (M): HA 4.222 4.222 4.631 -0.409 RESID 51 (M): C 177.674 177.674 176.550 1.124 RESID 51 (M): CA 57.638 57.638 57.134 0.504 RESID 51 (M): CB 31.785 31.785 33.741 -1.956 RESID 51 (M): H 8.234 8.234 8.581 -0.347 RESID 52 (S): N 114.385 114.385 113.646 0.739 RESID 52 (S): HA 4.001 4.001 4.784 -0.783 RESID 52 (S): C 176.079 176.079 173.438 2.641 RESID 52 (S): CA 59.911 59.911 57.806 2.105 RESID 52 (S): CB 62.624 62.624 64.677 -2.053 RESID 52 (S): H 7.893 7.893 7.928 -0.035 RESID 53 (T): N 117.304 117.304 117.887 -0.583 RESID 53 (T): HA 4.104 4.104 4.375 -0.271 RESID 53 (T): C 175.436 175.436 173.644 1.792 RESID 53 (T): CA 64.220 64.220 62.260 1.960 RESID 53 (T): CB 68.514 68.514 69.494 -0.980 RESID 53 (T): H 7.794 7.794 8.349 -0.555 RESID 54 (A): N 125.382 125.382 125.798 -0.416 RESID 54 (A): HA 4.094 4.094 4.139 -0.045 RESID 54 (A): C 178.328 178.328 176.678 1.650 RESID 54 (A): CA 54.096 54.096 52.128 1.968 RESID 54 (A): CB 17.708 17.708 18.678 -0.970 RESID 54 (A): H 8.204 8.204 8.058 0.146 RESID 55 (A): N 119.929 119.929 125.565 -5.636 RESID 55 (A): HA 4.125 4.125 4.414 -0.289 RESID 55 (A): C 179.183 179.183 178.107 1.076 RESID 55 (A): CA 54.037 54.037 51.708 2.329 RESID 55 (A): CB 17.708 17.708 19.627 -1.919 RESID 55 (A): H 7.951 7.951 8.176 -0.225 RESID 56 (I): N 117.016 117.016 117.437 -0.421 RESID 56 (I): HA 3.950 3.950 3.708 0.242 RESID 56 (I): C 177.222 177.222 175.159 2.063 RESID 56 (I): CA 62.184 62.184 62.431 -0.247 RESID 56 (I): CB 37.073 37.073 38.699 -1.626 RESID 56 (I): H 7.561 7.561 8.205 -0.644 RESID 57 (A): N 124.191 124.191 122.355 1.836 RESID 57 (A): HA 4.177 4.177 4.352 -0.175 RESID 57 (A): C 178.190 178.190 176.565 1.625 RESID 57 (A): CA 53.536 53.536 52.336 1.200 RESID 57 (A): CB 17.929 17.929 19.722 -1.793 RESID 57 (A): H 7.982 7.982 8.283 -0.301 RESID 58 (N): N 116.132 116.132 118.088 -1.956 RESID 58 (N): HA 4.673 4.673 4.490 0.183 RESID 58 (N): C 176.344 176.344 177.014 -0.670 RESID 58 (N): CA 53.477 53.477 53.782 -0.305 RESID 58 (N): CB 38.472 38.472 38.688 -0.216 RESID 58 (N): H 8.113 8.113 8.192 -0.079 RESID 59 (G): N 108.808 108.808 111.462 -2.654 RESID 59 (G): C 174.958 174.958 174.057 0.901 RESID 59 (G): CA 45.655 45.655 44.770 0.885 RESID 59 (G): H 8.152 8.152 8.798 -0.646 RESID 60 (G): N 108.832 108.832 110.338 -1.506 RESID 60 (G): C 174.631 174.631 174.152 0.479 RESID 60 (G): CA 45.419 45.419 44.219 1.200 RESID 60 (G): H 8.218 8.218 7.708 0.510 RESID 61 (G): N 108.966 108.966 107.587 1.379 RESID 61 (G): C 174.594 174.594 174.386 0.208 RESID 61 (G): CA 45.360 45.360 45.214 0.146 RESID 61 (G): H 8.175 8.175 7.985 0.190 RESID 62 (V): N 120.209 120.209 123.273 -3.064 RESID 62 (V): HA 4.006 4.006 4.135 -0.129 RESID 62 (V): C 176.077 176.077 175.995 0.082 RESID 62 (V): CA 62.390 62.390 62.483 -0.093 RESID 62 (V): CB 31.698 31.698 31.872 -0.174 RESID 62 (V): H 7.882 7.882 8.467 -0.585 RESID 63 (A): N 126.966 126.966 127.575 -0.609 RESID 63 (A): HA 4.026 4.026 4.090 -0.064 RESID 63 (A): C 178.064 178.064 176.182 1.882 RESID 63 (A): CA 52.503 52.503 53.313 -0.810 RESID 63 (A): CB 18.225 18.225 18.369 -0.144 RESID 63 (A): H 8.237 8.237 8.425 -0.188 RESID 64 (A): N 123.432 123.432 119.799 3.633 RESID 64 (A): HA 4.015 4.015 4.624 -0.609 RESID 64 (A): C 178.995 178.995 175.896 3.099 RESID 64 (A): CA 54.421 54.421 51.857 2.564 RESID 64 (A): CB 18.003 18.003 19.671 -1.668 RESID 64 (A): H 8.421 8.421 7.889 0.532 RESID 65 (G): N 105.577 105.577 107.332 -1.755 RESID 65 (G): C 176.367 176.367 175.900 0.467 RESID 65 (G): CA 46.244 46.244 45.659 0.585 RESID 65 (G): H 8.448 8.448 8.400 0.048 RESID 66 (S): N 117.656 117.656 117.232 0.424 RESID 66 (S): HA 4.394 4.394 4.297 0.097 RESID 66 (S): C 176.329 176.329 176.805 -0.476 RESID 66 (S): CA 60.236 60.236 60.242 -0.006 RESID 66 (S): CB 62.476 62.476 62.794 -0.318 RESID 66 (S): H 7.899 7.899 8.095 -0.196 RESID 67 (L): N 122.743 122.743 121.730 1.013 RESID 67 (L): HA 4.050 4.050 4.007 0.043 RESID 67 (L): C 178.442 178.442 178.048 0.394 RESID 67 (L): CA 57.520 57.520 57.773 -0.252 RESID 67 (L): CB 40.681 40.681 41.849 -1.168 RESID 67 (L): H 7.955 7.955 8.184 -0.229 RESID 68 (V): N 118.400 118.400 118.074 0.326 RESID 68 (V): HA 3.471 3.471 3.481 -0.010 RESID 68 (V): C 177.297 177.297 177.660 -0.363 RESID 68 (V): CA 66.670 66.670 66.439 0.231 RESID 68 (V): CB 30.520 30.520 30.875 -0.354 RESID 68 (V): H 8.039 8.039 8.023 0.016 RESID 69 (A): N 121.927 121.927 122.065 -0.138 RESID 69 (A): HA 4.205 4.205 4.047 0.158 RESID 69 (A): C 181.258 181.258 179.910 1.348 RESID 69 (A): CA 54.982 54.982 55.151 -0.169 RESID 69 (A): CB 17.414 17.414 17.998 -0.584 RESID 69 (A): H 7.631 7.631 7.945 -0.314 RESID 70 (I): N 119.782 119.782 119.556 0.226 RESID 70 (I): HA 3.796 3.796 3.655 0.141 RESID 70 (I): C 178.253 178.253 177.858 0.395 RESID 70 (I): CA 64.352 64.352 64.803 -0.451 RESID 70 (I): CB 37.073 37.073 38.059 -0.987 RESID 70 (I): H 7.841 7.841 7.428 0.413 RESID 71 (L): N 120.841 120.841 120.422 0.419 RESID 71 (L): HA 3.937 3.937 3.758 0.179 RESID 71 (L): C 179.234 179.234 178.545 0.689 RESID 71 (L): CA 57.845 57.845 58.483 -0.638 RESID 71 (L): CB 40.019 40.019 41.852 -1.833 RESID 71 (L): H 8.190 8.190 8.251 -0.061 RESID 72 (Q): N 117.558 117.558 118.033 -0.475 RESID 72 (Q): HA 3.969 3.969 3.869 0.100 RESID 72 (Q): C 178.530 178.530 178.607 -0.077 RESID 72 (Q): CA 58.819 58.819 59.537 -0.718 RESID 72 (Q): CB 27.280 27.280 28.701 -1.421 RESID 72 (Q): H 8.489 8.489 8.418 0.071 RESID 73 (S): N 116.103 116.103 115.705 0.398 RESID 73 (S): HA 4.233 4.233 4.163 0.070 RESID 73 (S): C 177.243 177.243 176.697 0.546 RESID 73 (S): CA 61.044 61.044 62.388 -1.344 RESID 73 (S): CB 62.257 62.257 63.012 -0.755 RESID 73 (S): H 7.855 7.855 8.153 -0.298 RESID 74 (V): N 120.362 120.362 121.338 -0.976 RESID 74 (V): C 177.979 177.979 177.637 0.342 RESID 74 (V): CA 65.106 65.106 66.109 -1.003 RESID 74 (V): CB 30.741 30.741 31.024 -0.283 RESID 74 (V): H 8.030 8.030 8.152 -0.122 RESID 75 (G): N 108.223 108.223 107.004 1.219 RESID 75 (G): C 174.913 174.913 175.551 -0.638 RESID 75 (G): CA 46.777 46.777 46.804 -0.028 RESID 75 (G): H 8.369 8.369 7.832 0.537 RESID 76 (A): N 123.550 123.550 124.435 -0.885 RESID 76 (A): HA 4.094 4.094 3.956 0.138 RESID 76 (A): CA 54.598 54.598 55.180 -0.582 RESID 76 (A): CB 17.623 17.623 18.375 -0.752 RESID 76 (A): H 8.115 8.115 8.096 0.019 RESID 77 (A): N 120.410 120.410 120.554 -0.144 RESID 77 (A): C 178.988 178.988 179.545 -0.557 RESID 77 (A): CA 54.836 54.836 55.293 -0.457 RESID 77 (A): CB 17.510 17.510 18.172 -0.662 RESID 77 (A): H 8.632 8.632 8.493 0.139 RESID 78 (G): N 105.706 105.706 107.371 -1.665 RESID 78 (G): C 175.939 175.939 176.000 -0.061 RESID 78 (G): CA 46.118 46.118 46.783 -0.665 RESID 78 (G): H 8.196 8.196 7.904 0.292 RESID 79 (L): N 124.128 124.128 121.931 2.197 RESID 79 (L): CA 57.402 57.402 57.983 -0.581 RESID 79 (L): CB 40.387 40.387 42.053 -1.666 RESID 79 (L): H 8.449 8.449 8.384 0.065 RESID 80 (S): N 116.251 116.251 115.307 0.944 RESID 80 (S): C 179.153 179.153 176.599 2.554 RESID 80 (S): CA 61.023 61.023 61.891 -0.868 RESID 80 (S): CB 62.255 62.255 63.306 -1.051 RESID 80 (S): H 8.120 8.120 8.214 -0.094 RESID 81 (V): N 119.310 119.310 121.520 -2.210 RESID 81 (V): C 177.652 177.652 177.499 0.153 RESID 81 (V): CA 65.076 65.076 66.010 -0.935 RESID 81 (V): CB 31.330 31.330 31.901 -0.571 RESID 81 (V): H 7.955 7.955 7.964 -0.009 RESID 82 (T): N 115.535 115.535 116.196 -0.661 RESID 82 (T): C 176.571 176.571 176.668 -0.097 RESID 82 (T): CA 66.434 66.434 66.838 -0.404 RESID 82 (T): CB 67.742 67.742 68.165 -0.423 RESID 82 (T): H 7.888 7.888 8.466 -0.578 RESID 83 (S): N 116.537 116.537 117.976 -1.439 RESID 83 (S): HA 4.040 4.040 4.021 0.019 RESID 83 (S): C 176.761 176.761 176.715 0.046 RESID 83 (S): CA 61.564 61.564 61.765 -0.201 RESID 83 (S): CB 62.009 62.009 62.688 -0.679 RESID 83 (S): H 8.212 8.212 8.142 0.070 RESID 84 (K): N 122.353 122.353 121.779 0.574 RESID 84 (K): HA 4.119 4.119 4.020 0.099 RESID 84 (K): C 172.812 172.812 179.371 -6.559 RESID 84 (K): CA 58.435 58.435 59.525 -1.090 RESID 84 (K): CB 31.477 31.477 32.550 -1.073 RESID 84 (K): H 7.642 7.642 8.169 -0.527 RESID 85 (V): N 119.348 119.348 116.534 2.814 RESID 85 (V): C 177.948 177.948 177.384 0.564 RESID 85 (V): CA 65.389 65.389 65.404 -0.015 RESID 85 (V): CB 31.846 31.846 31.474 0.372 RESID 85 (V): H 8.414 8.414 7.808 0.606 RESID 86 (I): N 118.769 118.769 119.191 -0.422 RESID 86 (I): C 177.972 177.972 176.154 1.818 RESID 86 (I): CA 63.837 63.837 64.032 -0.195 RESID 86 (I): CB 36.632 36.632 38.690 -2.058 RESID 86 (I): H 8.169 8.169 7.644 0.525 RESID 87 (G): N 107.955 107.955 104.885 3.070 RESID 87 (G): C 176.571 176.571 174.088 2.483 RESID 87 (G): CA 46.511 46.511 44.837 1.674 RESID 87 (G): H 8.182 8.182 8.357 -0.175 RESID 88 (G): N 109.117 109.117 114.069 -4.952 RESID 88 (G): C 175.524 175.524 173.727 1.797 RESID 88 (G): CA 45.832 45.832 46.489 -0.657 RESID 88 (G): H 7.953 7.953 8.403 -0.450 RESID 89 (F): N 121.100 121.100 122.614 -1.514 RESID 89 (F): C 176.367 176.367 174.229 2.138 RESID 89 (F): CA 56.900 56.900 57.549 -0.649 RESID 89 (F): CB 38.832 38.832 40.001 -1.169 RESID 89 (F): H 8.000 8.000 8.246 -0.246 RESID 90 (A): N 122.834 122.834 122.567 0.267 RESID 90 (A): C 178.348 178.348 175.923 2.425 RESID 90 (A): CA 55.277 55.277 52.547 2.730 RESID 90 (A): CB 17.414 17.414 20.335 -2.921 RESID 90 (A): H 8.322 8.322 7.946 0.376 RESID 91 (G): N 106.688 106.688 110.552 -3.864 RESID 91 (G): C 175.878 175.878 173.757 2.121 RESID 91 (G): CA 45.626 45.626 44.692 0.934 RESID 91 (G): H 8.000 8.000 7.867 0.133 RESID 92 (T): N 115.689 115.689 112.068 3.621 RESID 92 (T): C 178.476 178.476 174.810 3.666 RESID 92 (T): CA 63.364 63.364 61.635 1.729 RESID 92 (T): CB 69.619 69.619 69.038 0.581 RESID 92 (T): H 7.754 7.754 7.945 -0.191 RESID 93 (A): N 124.835 124.835 127.721 -2.886 RESID 93 (A): CA 54.311 54.311 53.440 0.871 RESID 93 (A): CB 17.679 17.679 18.921 -1.242 RESID 93 (A): H 7.919 7.919 8.338 -0.419 RESID 94 (L): N 117.445 117.445 117.813 -0.368 RESID 94 (L): CA 56.782 56.782 54.619 2.163 RESID 94 (L): CB 40.902 40.902 41.480 -0.578 RESID 94 (L): H 8.037 8.037 8.063 -0.026 RESID 95 (G): N 106.296 106.296 107.324 -1.028 RESID 95 (G): C 175.851 175.851 173.159 2.692 RESID 95 (G): CA 46.570 46.570 44.164 2.405 RESID 95 (G): H 7.900 7.900 7.993 -0.093 RESID 96 (A): N 123.872 123.872 120.567 3.305 RESID 96 (A): CA 54.126 54.126 52.414 1.712 RESID 96 (A): CB 17.587 17.587 19.222 -1.635 RESID 96 (A): H 7.804 7.804 8.054 -0.250 RESID 97 (W): N 120.348 120.348 120.010 0.338 RESID 97 (W): C 176.857 176.857 175.175 1.682 RESID 97 (W): CA 56.900 56.900 55.372 1.528 RESID 97 (W): H 8.385 8.385 7.544 0.841 RESID 98 (L): N 117.756 117.756 124.331 -6.575 RESID 98 (L): C 177.659 177.659 176.633 1.026 RESID 98 (L): CA 55.103 55.103 55.194 -0.091 RESID 98 (L): CB 41.418 41.418 42.103 -0.685 RESID 98 (L): H 7.880 7.880 8.439 -0.559 RESID 99 (G): N 107.285 107.285 112.015 -4.730 RESID 99 (G): C 173.815 173.815 174.599 -0.784 RESID 99 (G): CA 44.947 44.947 45.143 -0.196 RESID 99 (G): H 7.694 7.694 8.802 -1.108 RESID 100 (S): N 117.139 117.139 116.800 0.339 RESID 100 (S): C 172.179 172.179 172.715 -0.536 RESID 100 (S): CA 56.015 56.015 57.023 -1.008 RESID 100 (S): CB 62.771 62.771 63.840 -1.069 RESID 100 (S): H 8.030 8.030 8.237 -0.207 RESID 102 (P): C 177.073 177.073 177.335 -0.262 RESID 102 (P): CA 62.199 62.199 62.415 -0.216 RESID 102 (P): CB 31.211 31.211 32.392 -1.181 RESID 103 (S): N 117.115 117.115 116.095 1.020 RESID 103 (S): C 173.898 173.898 175.086 -1.188 RESID 103 (S): CA 57.904 57.904 59.951 -2.047 RESID 103 (S): CB 63.360 63.360 63.482 -0.122 RESID 103 (S): H 8.345 8.345 8.373 -0.028 N HA C CA CB H RESID 3 (K): 0.624 -0.374 -0.158 -1.078 -1.204 -0.349 RESID 4 (E): 3.477 -0.290 -0.324 0.079 -2.484 0.031 RESID 5 (S): 0.624 -0.793 1.269 -0.119 -1.870 -0.185 RESID 6 (G): 1.246 ----- 0.839 0.873 ----- 0.388 RESID 7 (W): -3.806 -0.424 1.689 1.971 -0.346 -0.362 RESID 8 (D): 0.099 -0.217 2.210 1.843 -2.640 0.463 RESID 9 (S): -1.948 -0.781 ----- 1.971 -2.647 -0.132 RESID 10 (G): -1.043 ----- -0.546 2.079 ----- -0.110 RESID 11 (R): 1.907 -0.134 -0.842 0.270 -1.134 -0.368 RESID 12 (A): -0.542 0.043 0.669 -0.375 -0.548 -0.332 RESID 13 (A): 0.657 0.042 -0.917 -0.105 -0.422 -0.445 RESID 14 (V): -2.049 -0.013 -0.317 -0.373 -1.003 -0.113 RESID 15 (A): -0.159 0.047 1.086 -0.122 -0.489 0.357 RESID 16 (A): 0.740 -0.006 0.761 -0.259 -0.834 0.037 RESID 17 (V): 2.573 -0.112 1.303 1.614 -0.738 0.155 RESID 18 (V): 0.493 ----- 1.052 1.738 -2.335 0.998 RESID 19 (G): -0.379 ----- 1.879 -0.294 ----- 0.056 RESID 20 (G): -1.196 ----- -1.487 1.368 ----- -0.241 RESID 21 (V): 2.326 ----- -0.492 -3.009 -0.687 0.301 RESID 23 (A): 2.281 0.219 -0.277 -1.438 -1.615 0.602 RESID 24 (V): 0.929 -0.036 -0.555 0.742 0.578 0.126 RESID 25 (G): -0.329 ----- -0.368 -0.356 ----- 0.298 RESID 26 (T): -2.643 ----- -0.148 -1.612 -0.272 -0.352 RESID 27 (V): 1.645 0.065 0.113 -1.209 -0.756 -0.506 RESID 28 (L): -1.614 -0.063 0.775 -0.722 -1.901 0.347 RESID 29 (V): 0.455 0.075 1.068 -0.568 -1.064 -0.421 RESID 30 (A): 2.027 0.049 0.865 0.173 -0.733 0.076 RESID 31 (L): -0.287 0.126 1.100 -0.246 -1.386 0.403 RESID 32 (S): 2.637 -0.311 1.071 1.033 -1.312 0.066 RESID 33 (A): 0.715 0.154 0.985 0.943 -1.158 0.265 RESID 34 (M): 1.448 0.024 1.080 0.356 0.804 -0.811 RESID 35 (G): 1.619 ----- 0.156 -0.191 ----- -0.343 RESID 36 (F): 0.624 0.374 2.586 -0.041 0.431 -0.206 RESID 37 (T): -1.164 -0.609 2.218 2.613 -1.167 -0.078 RESID 38 (S): -6.021 -0.563 1.856 1.073 -0.783 -0.148 RESID 39 (V): 2.157 0.207 -0.886 -0.827 -0.395 0.137 RESID 40 (G): 0.324 ----- -0.369 -0.451 ----- -0.058 RESID 41 (I): -0.562 0.196 0.302 -0.145 0.285 0.017 RESID 42 (A): 3.338 0.181 0.002 -0.940 -0.470 -0.669 RESID 43 (A): 0.557 -0.065 -1.009 0.250 -0.274 0.522 RESID 44 (S): -1.305 -0.270 -0.003 -0.201 -0.732 -0.143 RESID 45 (S): 0.315 -0.266 0.633 -0.941 -0.788 -0.263 RESID 46 (I): 4.185 -0.182 0.550 0.125 -0.553 -0.401 RESID 47 (A): 0.035 -0.066 1.466 0.116 -0.971 0.452 RESID 48 (A): 0.807 -0.140 ----- 1.810 -1.961 0.175 RESID 49 (K): 1.445 0.103 3.971 0.060 1.080 -0.492 RESID 50 (M): 0.177 -0.369 0.855 1.881 -1.569 0.062 RESID 51 (M): -3.579 -0.409 1.124 0.504 -1.956 -0.347 RESID 52 (S): 0.739 -0.783 2.641 2.105 -2.053 -0.035 RESID 53 (T): -0.583 -0.271 1.792 1.960 -0.980 -0.555 RESID 54 (A): -0.416 -0.045 1.650 1.968 -0.970 0.146 RESID 55 (A): -5.636 -0.289 1.076 2.329 -1.919 -0.225 RESID 56 (I): -0.421 0.242 2.063 -0.247 -1.626 -0.644 RESID 57 (A): 1.836 -0.175 1.625 1.200 -1.793 -0.301 RESID 58 (N): -1.956 0.183 -0.670 -0.305 -0.216 -0.079 RESID 59 (G): -2.654 ----- 0.901 0.885 ----- -0.646 RESID 60 (G): -1.506 ----- 0.479 1.200 ----- 0.510 RESID 61 (G): 1.379 ----- 0.208 0.146 ----- 0.190 RESID 62 (V): -3.064 -0.129 0.082 -0.093 -0.174 -0.585 RESID 63 (A): -0.609 -0.064 1.882 -0.810 -0.144 -0.188 RESID 64 (A): 3.633 -0.609 3.099 2.564 -1.668 0.532 RESID 65 (G): -1.755 ----- 0.467 0.585 ----- 0.048 RESID 66 (S): 0.424 0.097 -0.476 -0.006 -0.318 -0.196 RESID 67 (L): 1.013 0.043 0.394 -0.252 -1.168 -0.229 RESID 68 (V): 0.326 -0.010 -0.363 0.231 -0.354 0.016 RESID 69 (A): -0.138 0.158 1.348 -0.169 -0.584 -0.314 RESID 70 (I): 0.226 0.141 0.395 -0.451 -0.987 0.413 RESID 71 (L): 0.419 0.179 0.689 -0.638 -1.833 -0.061 RESID 72 (Q): -0.475 0.100 -0.077 -0.718 -1.421 0.071 RESID 73 (S): 0.398 0.070 0.546 -1.344 -0.755 -0.298 RESID 74 (V): -0.976 ----- 0.342 -1.003 -0.283 -0.122 RESID 75 (G): 1.219 ----- -0.638 -0.028 ----- 0.537 RESID 76 (A): -0.885 0.138 ----- -0.582 -0.752 0.019 RESID 77 (A): -0.144 ----- -0.557 -0.457 -0.662 0.139 RESID 78 (G): -1.665 ----- -0.061 -0.665 ----- 0.292 RESID 79 (L): 2.197 ----- ----- -0.581 -1.666 0.065 RESID 80 (S): 0.944 ----- 2.554 -0.868 -1.051 -0.094 RESID 81 (V): -2.210 ----- 0.153 -0.935 -0.571 -0.009 RESID 82 (T): -0.661 ----- -0.097 -0.404 -0.423 -0.578 RESID 83 (S): -1.439 0.019 0.046 -0.201 -0.679 0.070 RESID 84 (K): 0.574 0.099 -6.559 -1.090 -1.073 -0.527 RESID 85 (V): 2.814 ----- 0.564 -0.015 0.372 0.606 RESID 86 (I): -0.422 ----- 1.818 -0.195 -2.058 0.525 RESID 87 (G): 3.070 ----- 2.483 1.674 ----- -0.175 RESID 88 (G): -4.952 ----- 1.797 -0.657 ----- -0.450 RESID 89 (F): -1.514 ----- 2.138 -0.649 -1.169 -0.246 RESID 90 (A): 0.267 ----- 2.425 2.730 -2.921 0.376 RESID 91 (G): -3.864 ----- 2.121 0.934 ----- 0.133 RESID 92 (T): 3.621 ----- 3.666 1.729 0.581 -0.191 RESID 93 (A): -2.886 ----- ----- 0.871 -1.242 -0.419 RESID 94 (L): -0.368 ----- ----- 2.163 -0.578 -0.026 RESID 95 (G): -1.028 ----- 2.692 2.405 ----- -0.093 RESID 96 (A): 3.305 ----- ----- 1.712 -1.635 -0.250 RESID 97 (W): 0.338 ----- 1.682 1.528 ----- 0.841 RESID 98 (L): -6.575 ----- 1.026 -0.091 -0.685 -0.559 RESID 99 (G): -4.730 ----- -0.784 -0.196 ----- -1.108 RESID 100 (S): 0.339 ----- -0.536 -1.008 -1.069 -0.207 RESID 102 (P): ----- ----- -0.262 -0.216 -1.181 ----- RESID 103 (S): 1.020 ----- -1.188 -2.047 -0.122 -0.028 DATA CS_STAT_INFO N RMS: 2.124 ppm Count: 99 Average Difference: 0.123 +/- 2.131 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 89 Average Difference: 0.030 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 1.513 ppm Count: 93 Average Difference: -0.660 +/- 1.369 ppm DATA CS_STAT_INFO CA RMS: 1.168 ppm Count: 100 Average Difference: -0.239 +/- 1.149 ppm DATA CS_STAT_INFO CB RMS: 1.240 ppm Count: 80 Average Difference: 0.948 +/- 0.804 ppm DATA CS_STAT_INFO HN RMS: 0.372 ppm Count: 99 Average Difference: 0.056 +/- 0.370 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.366 109.366 108.532 0.834 RESID 2 (G): C 174.543 174.543 172.656 1.887 RESID 2 (G): CA 45.695 45.695 45.553 0.142 RESID 2 (G): H 8.271 8.271 8.363 -0.092 RESID 3 (K): N 121.129 121.129 118.470 2.659 RESID 3 (K): HA 4.132 4.132 4.357 -0.225 RESID 3 (K): C 177.234 177.234 176.512 0.722 RESID 3 (K): CA 56.812 56.812 56.199 0.613 RESID 3 (K): CB 31.846 31.846 33.424 -1.578 RESID 3 (K): H 8.057 8.057 8.467 -0.410 RESID 4 (E): N 120.318 120.318 120.027 0.291 RESID 4 (E): HA 4.155 4.155 4.493 -0.338 RESID 4 (E): C 176.857 176.857 176.366 0.491 RESID 4 (E): CA 56.871 56.871 57.153 -0.282 RESID 4 (E): CB 28.388 28.388 30.470 -2.082 RESID 4 (E): H 8.398 8.398 8.368 0.030 RESID 5 (S): N 115.504 115.504 116.086 -0.582 RESID 5 (S): HA 3.843 3.843 4.723 -0.880 RESID 5 (S): C 175.337 175.337 173.959 1.378 RESID 5 (S): CA 58.524 58.524 57.732 0.792 RESID 5 (S): CB 63.360 63.360 63.969 -0.609 RESID 5 (S): H 8.089 8.089 8.073 0.016 RESID 6 (G): N 110.761 110.761 112.001 -1.240 RESID 6 (G): C 174.581 174.581 172.711 1.870 RESID 6 (G): CA 45.566 45.566 45.173 0.393 RESID 6 (G): H 8.197 8.197 8.283 -0.086 RESID 7 (W): N 121.800 121.800 121.859 -0.059 RESID 7 (W): HA 4.560 4.560 4.786 -0.226 RESID 7 (W): C 176.920 176.920 175.358 1.562 RESID 7 (W): CA 58.081 58.081 56.637 1.444 RESID 7 (W): CB 28.679 28.679 30.789 -2.110 RESID 7 (W): H 8.184 8.184 8.683 -0.499 RESID 8 (D): N 121.132 121.132 124.985 -3.853 RESID 8 (D): HA 4.395 4.395 4.529 -0.134 RESID 8 (D): C 176.941 176.941 176.481 0.460 RESID 8 (D): CA 56.244 56.244 55.670 0.574 RESID 8 (D): CB 39.945 39.945 41.281 -1.336 RESID 8 (D): H 8.332 8.332 8.584 -0.252 RESID 9 (S): N 116.148 116.148 114.849 1.299 RESID 9 (S): HA 3.861 3.861 4.298 -0.437 RESID 9 (S): CA 60.081 60.081 58.107 1.974 RESID 9 (S): CB 62.255 62.255 63.728 -1.473 RESID 9 (S): H 8.129 8.129 8.488 -0.359 RESID 10 (G): N 110.747 110.747 111.319 -0.572 RESID 10 (G): C 174.682 174.682 175.072 -0.390 RESID 10 (G): CA 46.600 46.600 44.530 2.070 RESID 10 (G): H 8.216 8.216 8.432 -0.216 RESID 11 (R): N 121.405 121.405 120.015 1.390 RESID 11 (R): HA 3.857 3.857 3.946 -0.089 RESID 11 (R): C 178.328 178.328 179.039 -0.711 RESID 11 (R): CA 59.085 59.085 59.295 -0.210 RESID 11 (R): CB 29.047 29.047 30.182 -1.135 RESID 11 (R): H 8.158 8.158 8.620 -0.462 RESID 12 (A): N 122.167 122.167 122.253 -0.086 RESID 12 (A): HA 4.100 4.100 4.064 0.036 RESID 12 (A): C 180.129 180.129 179.422 0.707 RESID 12 (A): CA 54.392 54.392 54.779 -0.387 RESID 12 (A): CB 17.414 17.414 17.923 -0.509 RESID 12 (A): H 7.963 7.963 8.361 -0.398 RESID 13 (A): N 122.150 122.150 121.224 0.926 RESID 13 (A): HA 4.037 4.037 3.964 0.073 RESID 13 (A): C 179.095 179.095 179.963 -0.868 RESID 13 (A): CA 54.716 54.716 54.857 -0.141 RESID 13 (A): CB 17.561 17.561 17.957 -0.397 RESID 13 (A): H 7.881 7.881 8.364 -0.483 RESID 14 (V): N 117.107 117.107 119.340 -2.233 RESID 14 (V): HA 3.480 3.480 3.486 -0.006 RESID 14 (V): C 177.586 177.586 177.998 -0.412 RESID 14 (V): CA 66.198 66.198 66.705 -0.507 RESID 14 (V): CB 30.520 30.520 31.325 -0.804 RESID 14 (V): H 7.888 7.888 7.940 -0.052 RESID 15 (A): N 121.333 121.333 121.365 -0.032 RESID 15 (A): HA 3.981 3.981 3.919 0.062 RESID 15 (A): C 180.373 180.373 179.342 1.031 RESID 15 (A): CA 55.011 55.011 55.119 -0.108 RESID 15 (A): CB 17.252 17.252 17.669 -0.417 RESID 15 (A): H 8.037 8.037 7.764 0.273 RESID 16 (A): N 121.158 121.158 119.861 1.297 RESID 16 (A): HA 4.146 4.146 4.140 0.006 RESID 16 (A): C 179.828 179.828 178.671 1.157 RESID 16 (A): CA 54.451 54.451 54.792 -0.341 RESID 16 (A): CB 17.487 17.487 18.452 -0.965 RESID 16 (A): H 7.819 7.819 7.862 -0.043 RESID 17 (V): N 118.417 118.417 117.265 1.152 RESID 17 (V): HA 3.778 3.778 3.848 -0.070 RESID 17 (V): C 178.020 178.020 177.009 1.011 RESID 17 (V): CA 65.578 65.578 63.491 2.087 RESID 17 (V): CB 31.085 31.085 31.789 -0.704 RESID 17 (V): H 7.848 7.848 7.512 0.336 RESID 18 (V): N 119.240 119.240 119.799 -0.559 RESID 18 (V): C 177.719 177.719 176.590 1.129 RESID 18 (V): CA 65.991 65.991 64.439 1.552 RESID 18 (V): CB 30.187 30.187 32.102 -1.915 RESID 18 (V): H 8.377 8.377 7.671 0.706 RESID 19 (G): N 106.009 106.009 106.611 -0.602 RESID 19 (G): C 176.212 176.212 174.115 2.097 RESID 19 (G): CA 46.244 46.244 46.451 -0.207 RESID 19 (G): H 8.122 8.122 8.217 -0.095 RESID 20 (G): N 110.216 110.216 110.440 -0.224 RESID 20 (G): C 174.097 174.097 175.384 -1.287 RESID 20 (G): CA 46.334 46.334 44.591 1.743 RESID 20 (G): H 8.039 8.039 8.048 -0.009 RESID 21 (V): N 121.188 121.188 119.704 1.484 RESID 21 (V): C 177.073 177.073 177.626 -0.553 RESID 21 (V): CA 62.574 62.574 65.431 -2.857 RESID 21 (V): CB 30.790 30.790 31.270 -0.479 RESID 21 (V): H 7.983 7.983 8.209 -0.226 RESID 23 (A): N 125.091 125.091 121.853 3.238 RESID 23 (A): HA 4.260 4.260 4.002 0.258 RESID 23 (A): C 179.523 179.523 179.819 -0.296 RESID 23 (A): CA 53.683 53.683 54.969 -1.286 RESID 23 (A): CB 16.383 16.383 17.852 -1.468 RESID 23 (A): H 8.036 8.036 7.760 0.276 RESID 24 (V): N 118.793 118.793 117.569 1.224 RESID 24 (V): HA 3.708 3.708 3.611 0.097 RESID 24 (V): C 177.901 177.901 178.185 -0.284 RESID 24 (V): CA 65.430 65.430 65.989 -0.559 RESID 24 (V): CB 31.318 31.318 31.305 0.013 RESID 24 (V): H 8.195 8.195 8.119 0.076 RESID 25 (G): N 108.367 108.367 108.408 -0.041 RESID 25 (G): C 175.424 175.424 175.798 -0.374 RESID 25 (G): CA 47.334 47.334 47.516 -0.182 RESID 25 (G): H 8.651 8.651 8.477 0.174 RESID 26 (T): N 116.448 116.448 119.336 -2.888 RESID 26 (T): C 176.843 176.843 177.035 -0.192 RESID 26 (T): CA 65.962 65.962 67.408 -1.446 RESID 26 (T): CB 68.414 68.414 68.731 -0.317 RESID 26 (T): H 7.975 7.975 8.217 -0.242 RESID 27 (V): N 122.810 122.810 121.359 1.451 RESID 27 (V): HA 3.719 3.719 3.608 0.111 RESID 27 (V): C 177.618 177.618 177.729 -0.111 RESID 27 (V): CA 65.726 65.726 66.562 -0.836 RESID 27 (V): CB 30.667 30.667 31.471 -0.804 RESID 27 (V): H 7.559 7.559 8.080 -0.521 RESID 28 (L): N 119.566 119.566 120.741 -1.175 RESID 28 (L): HA 3.953 3.953 4.015 -0.062 RESID 28 (L): C 179.666 179.666 179.101 0.565 RESID 28 (L): CA 57.845 57.845 58.487 -0.642 RESID 28 (L): CB 40.166 40.166 41.572 -1.406 RESID 28 (L): H 8.086 8.086 7.759 0.327 RESID 29 (V): N 119.468 119.468 118.620 0.848 RESID 29 (V): HA 3.653 3.653 3.507 0.146 RESID 29 (V): C 178.639 178.639 177.932 0.707 RESID 29 (V): CA 65.473 65.473 65.646 -0.173 RESID 29 (V): CB 30.609 30.609 31.121 -0.512 RESID 29 (V): H 8.066 8.066 8.369 -0.303 RESID 30 (A): N 124.255 124.255 122.757 1.498 RESID 30 (A): HA 4.165 4.165 3.995 0.170 RESID 30 (A): C 180.303 180.303 179.112 1.191 RESID 30 (A): CA 54.834 54.834 55.024 -0.190 RESID 30 (A): CB 17.708 17.708 18.442 -0.734 RESID 30 (A): H 7.688 7.688 7.684 0.004 RESID 31 (L): N 118.268 118.268 118.766 -0.498 RESID 31 (L): HA 4.141 4.141 3.911 0.230 RESID 31 (L): C 179.271 179.271 179.305 -0.034 RESID 31 (L): CA 57.078 57.078 58.115 -1.038 RESID 31 (L): CB 40.902 40.902 42.020 -1.118 RESID 31 (L): H 8.326 8.326 8.087 0.239 RESID 32 (S): N 114.984 114.984 114.239 0.745 RESID 32 (S): HA 3.952 3.952 4.148 -0.196 RESID 32 (S): C 176.284 176.284 175.647 0.637 RESID 32 (S): CA 60.885 60.885 61.119 -0.234 RESID 32 (S): CB 62.410 62.410 62.987 -0.577 RESID 32 (S): H 8.062 8.062 8.158 -0.096 RESID 33 (A): N 124.588 124.588 122.313 2.275 RESID 33 (A): HA 4.225 4.225 4.408 -0.183 RESID 33 (A): C 179.033 179.033 177.501 1.532 RESID 33 (A): CA 53.713 53.713 51.615 2.098 RESID 33 (A): CB 17.929 17.929 17.007 0.922 RESID 33 (A): H 7.813 7.813 7.687 0.126 RESID 34 (M): N 116.808 116.808 121.144 -4.336 RESID 34 (M): HA 4.285 4.285 4.600 -0.315 RESID 34 (M): C 176.807 176.807 177.398 -0.591 RESID 34 (M): CA 56.576 56.576 57.624 -1.048 RESID 34 (M): CB 32.435 32.435 33.512 -1.077 RESID 34 (M): H 7.691 7.691 7.668 0.023 RESID 35 (G): N 107.020 107.020 104.901 2.119 RESID 35 (G): C 174.493 174.493 174.043 0.450 RESID 35 (G): CA 45.065 45.065 45.080 -0.015 RESID 35 (G): H 7.793 7.793 8.035 -0.242 RESID 36 (F): N 120.285 120.285 119.526 0.759 RESID 36 (F): HA 4.507 4.507 4.150 0.357 RESID 36 (F): C 176.876 176.876 174.106 2.770 RESID 36 (F): CA 58.937 58.937 59.024 -0.087 RESID 36 (F): CB 38.178 38.178 38.195 -0.017 RESID 36 (F): H 8.215 8.215 8.109 0.106 RESID 37 (T): N 114.008 114.008 111.952 2.056 RESID 37 (T): HA 4.080 4.080 4.592 -0.512 RESID 37 (T): C 175.751 175.751 173.313 2.438 RESID 37 (T): CA 64.220 64.220 60.593 3.627 RESID 37 (T): CB 68.514 68.514 71.066 -2.552 RESID 37 (T): H 8.111 8.111 7.595 0.516 RESID 38 (S): N 116.646 116.646 117.281 -0.635 RESID 38 (S): HA 3.918 3.918 4.349 -0.431 RESID 38 (S): C 176.744 176.744 174.576 2.168 RESID 38 (S): CA 59.911 59.911 58.773 1.138 RESID 38 (S): CB 62.624 62.624 62.766 -0.142 RESID 38 (S): H 8.079 8.079 8.188 -0.109 RESID 39 (V): N 121.929 121.929 124.434 -2.505 RESID 39 (V): HA 3.909 3.909 3.837 0.072 RESID 39 (V): C 177.033 177.033 177.663 -0.630 RESID 39 (V): CA 64.988 64.988 64.951 0.037 RESID 39 (V): CB 30.667 30.667 30.716 -0.049 RESID 39 (V): H 7.985 7.985 8.097 -0.112 RESID 40 (G): N 108.633 108.633 107.824 0.809 RESID 40 (G): C 176.038 176.038 176.562 -0.524 RESID 40 (G): CA 46.865 46.865 47.684 -0.819 RESID 40 (G): H 8.267 8.267 8.433 -0.166 RESID 41 (I): N 122.466 122.466 123.336 -0.870 RESID 41 (I): HA 3.871 3.871 3.621 0.250 RESID 41 (I): C 178.363 178.363 178.060 0.303 RESID 41 (I): CA 63.515 63.515 64.073 -0.558 RESID 41 (I): CB 37.238 37.238 37.636 -0.398 RESID 41 (I): H 7.865 7.865 7.981 -0.116 RESID 42 (A): N 125.064 125.064 121.431 3.633 RESID 42 (A): HA 4.099 4.099 3.887 0.212 RESID 42 (A): C 179.385 179.385 179.485 -0.100 RESID 42 (A): CA 54.480 54.480 55.307 -0.827 RESID 42 (A): CB 17.487 17.487 17.806 -0.319 RESID 42 (A): H 7.930 7.930 8.453 -0.523 RESID 43 (A): N 120.594 120.594 120.023 0.571 RESID 43 (A): HA 3.937 3.937 4.013 -0.076 RESID 43 (A): C 179.088 179.088 179.994 -0.906 RESID 43 (A): CA 55.100 55.100 54.844 0.256 RESID 43 (A): CB 17.635 17.635 17.984 -0.349 RESID 43 (A): H 8.639 8.639 8.059 0.580 RESID 44 (S): N 113.012 113.012 115.429 -2.417 RESID 44 (S): HA 3.966 3.966 4.263 -0.297 RESID 44 (S): C 176.898 176.898 176.837 0.061 RESID 44 (S): CA 61.139 61.139 61.580 -0.441 RESID 44 (S): CB 62.347 62.347 62.955 -0.608 RESID 44 (S): H 8.193 8.193 8.148 0.045 RESID 45 (S): N 118.714 118.714 118.423 0.291 RESID 45 (S): HA 3.975 3.975 4.074 -0.099 RESID 45 (S): C 177.131 177.131 176.900 0.231 RESID 45 (S): CA 61.210 61.210 62.330 -1.120 RESID 45 (S): CB 62.255 62.255 62.857 -0.602 RESID 45 (S): H 7.944 7.944 8.571 -0.627 RESID 46 (I): N 122.912 122.912 121.134 1.778 RESID 46 (I): HA 3.757 3.757 3.639 0.118 RESID 46 (I): C 177.813 177.813 177.102 0.711 RESID 46 (I): CA 64.191 64.191 64.780 -0.589 RESID 46 (I): CB 36.926 36.926 37.947 -1.021 RESID 46 (I): H 8.028 8.028 8.033 -0.005 RESID 47 (A): N 122.990 122.990 120.955 2.035 RESID 47 (A): HA 3.956 3.956 3.972 -0.016 RESID 47 (A): C 180.294 180.294 179.408 0.886 RESID 47 (A): CA 54.338 54.338 54.624 -0.286 RESID 47 (A): CB 17.702 17.702 18.566 -0.864 RESID 47 (A): H 8.333 8.333 7.569 0.764 RESID 48 (A): N 121.988 121.988 121.510 0.478 RESID 48 (A): HA 4.068 4.068 4.053 0.015 RESID 48 (A): CA 54.421 54.421 53.186 1.235 RESID 48 (A): CB 17.702 17.702 19.075 -1.373 RESID 48 (A): H 7.879 7.879 7.986 -0.107 RESID 49 (K): N 119.094 119.094 116.044 3.050 RESID 49 (K): HA 4.146 4.146 4.007 0.139 RESID 49 (K): C 179.649 179.649 176.741 2.908 RESID 49 (K): CA 57.157 57.157 56.798 0.359 RESID 49 (K): CB 31.330 31.330 30.175 1.155 RESID 49 (K): H 7.727 7.727 7.835 -0.108 RESID 50 (M): N 120.498 120.498 119.851 0.647 RESID 50 (M): HA 4.156 4.156 4.115 0.041 RESID 50 (M): C 177.949 177.949 177.225 0.724 RESID 50 (M): CA 57.136 57.136 58.059 -0.922 RESID 50 (M): CB 31.922 31.922 33.493 -1.571 RESID 50 (M): H 8.395 8.395 8.524 -0.129 RESID 51 (M): N 117.689 117.689 118.272 -0.583 RESID 51 (M): HA 4.222 4.222 4.222 0.000 RESID 51 (M): C 177.674 177.674 175.994 1.680 RESID 51 (M): CA 57.638 57.638 55.259 2.379 RESID 51 (M): CB 31.785 31.785 32.193 -0.408 RESID 51 (M): H 8.234 8.234 8.148 0.086 RESID 52 (S): N 114.385 114.385 115.854 -1.469 RESID 52 (S): HA 4.001 4.001 4.139 -0.138 RESID 52 (S): C 176.079 176.079 173.871 2.208 RESID 52 (S): CA 59.911 59.911 60.735 -0.824 RESID 52 (S): CB 62.624 62.624 62.792 -0.168 RESID 52 (S): H 7.893 7.893 8.866 -0.973 RESID 53 (T): N 117.304 117.304 110.971 6.333 RESID 53 (T): HA 4.104 4.104 4.551 -0.447 RESID 53 (T): C 175.436 175.436 172.588 2.848 RESID 53 (T): CA 64.220 64.220 61.606 2.614 RESID 53 (T): CB 68.514 68.514 72.059 -3.545 RESID 53 (T): H 7.794 7.794 7.707 0.087 RESID 54 (A): N 125.382 125.382 124.224 1.158 RESID 54 (A): HA 4.094 4.094 4.293 -0.199 RESID 54 (A): C 178.328 178.328 175.344 2.984 RESID 54 (A): CA 54.096 54.096 52.318 1.778 RESID 54 (A): CB 17.708 17.708 19.379 -1.671 RESID 54 (A): H 8.204 8.204 8.565 -0.361 RESID 55 (A): N 119.929 119.929 123.150 -3.221 RESID 55 (A): HA 4.125 4.125 4.666 -0.541 RESID 55 (A): C 179.183 179.183 176.541 2.642 RESID 55 (A): CA 54.037 54.037 52.316 1.721 RESID 55 (A): CB 17.708 17.708 20.616 -2.908 RESID 55 (A): H 7.951 7.951 7.714 0.237 RESID 56 (I): N 117.016 117.016 122.097 -5.081 RESID 56 (I): HA 3.950 3.950 4.238 -0.288 RESID 56 (I): C 177.222 177.222 175.420 1.802 RESID 56 (I): CA 62.184 62.184 61.747 0.437 RESID 56 (I): CB 37.073 37.073 37.079 -0.006 RESID 56 (I): H 7.561 7.561 8.542 -0.981 RESID 57 (A): N 124.191 124.191 126.554 -2.363 RESID 57 (A): HA 4.177 4.177 4.388 -0.211 RESID 57 (A): C 178.190 178.190 176.202 1.988 RESID 57 (A): CA 53.536 53.536 52.811 0.725 RESID 57 (A): CB 17.929 17.929 19.138 -1.209 RESID 57 (A): H 7.982 7.982 8.055 -0.073 RESID 58 (N): N 116.132 116.132 117.120 -0.988 RESID 58 (N): HA 4.673 4.673 4.755 -0.082 RESID 58 (N): C 176.344 176.344 173.927 2.417 RESID 58 (N): CA 53.477 53.477 53.647 -0.170 RESID 58 (N): CB 38.472 38.472 40.113 -1.641 RESID 58 (N): H 8.113 8.113 8.090 0.023 RESID 59 (G): N 108.808 108.808 108.419 0.389 RESID 59 (G): C 174.958 174.958 174.317 0.641 RESID 59 (G): CA 45.655 45.655 45.682 -0.027 RESID 59 (G): H 8.152 8.152 8.617 -0.465 RESID 60 (G): N 108.832 108.832 108.991 -0.159 RESID 60 (G): C 174.631 174.631 174.593 0.038 RESID 60 (G): CA 45.419 45.419 45.579 -0.160 RESID 60 (G): H 8.218 8.218 8.040 0.178 RESID 61 (G): N 108.966 108.966 109.836 -0.870 RESID 61 (G): C 174.594 174.594 173.393 1.201 RESID 61 (G): CA 45.360 45.360 44.649 0.711 RESID 61 (G): H 8.175 8.175 7.856 0.319 RESID 62 (V): N 120.209 120.209 123.153 -2.944 RESID 62 (V): HA 4.006 4.006 3.712 0.294 RESID 62 (V): C 176.077 176.077 177.130 -1.053 RESID 62 (V): CA 62.390 62.390 63.676 -1.286 RESID 62 (V): CB 31.698 31.698 32.462 -0.764 RESID 62 (V): H 7.882 7.882 8.212 -0.330 RESID 63 (A): N 126.966 126.966 128.136 -1.170 RESID 63 (A): HA 4.026 4.026 3.926 0.100 RESID 63 (A): C 178.064 178.064 177.478 0.586 RESID 63 (A): CA 52.503 52.503 54.207 -1.704 RESID 63 (A): CB 18.225 18.225 17.507 0.718 RESID 63 (A): H 8.237 8.237 8.736 -0.499 RESID 64 (A): N 123.432 123.432 120.822 2.610 RESID 64 (A): HA 4.015 4.015 4.136 -0.121 RESID 64 (A): C 178.995 178.995 177.339 1.656 RESID 64 (A): CA 54.421 54.421 53.603 0.818 RESID 64 (A): CB 18.003 18.003 18.175 -0.172 RESID 64 (A): H 8.421 8.421 8.496 -0.075 RESID 65 (G): N 105.577 105.577 105.076 0.501 RESID 65 (G): C 176.367 176.367 174.357 2.010 RESID 65 (G): CA 46.244 46.244 45.837 0.407 RESID 65 (G): H 8.448 8.448 7.930 0.518 RESID 66 (S): N 117.656 117.656 119.183 -1.527 RESID 66 (S): HA 4.394 4.394 4.281 0.113 RESID 66 (S): C 176.329 176.329 176.656 -0.327 RESID 66 (S): CA 60.236 60.236 60.692 -0.456 RESID 66 (S): CB 62.476 62.476 62.813 -0.337 RESID 66 (S): H 7.899 7.899 8.353 -0.454 RESID 67 (L): N 122.743 122.743 121.221 1.522 RESID 67 (L): HA 4.050 4.050 3.981 0.069 RESID 67 (L): C 178.442 178.442 178.372 0.070 RESID 67 (L): CA 57.520 57.520 58.191 -0.671 RESID 67 (L): CB 40.681 40.681 41.874 -1.193 RESID 67 (L): H 7.955 7.955 8.451 -0.496 RESID 68 (V): N 118.400 118.400 118.364 0.036 RESID 68 (V): HA 3.471 3.471 3.541 -0.070 RESID 68 (V): C 177.297 177.297 177.991 -0.694 RESID 68 (V): CA 66.670 66.670 66.326 0.344 RESID 68 (V): CB 30.520 30.520 30.614 -0.094 RESID 68 (V): H 8.039 8.039 7.937 0.102 RESID 69 (A): N 121.927 121.927 122.120 -0.193 RESID 69 (A): HA 4.205 4.205 4.086 0.119 RESID 69 (A): C 181.258 181.258 179.585 1.673 RESID 69 (A): CA 54.982 54.982 55.189 -0.207 RESID 69 (A): CB 17.414 17.414 18.196 -0.782 RESID 69 (A): H 7.631 7.631 7.887 -0.256 RESID 70 (I): N 119.782 119.782 119.745 0.037 RESID 70 (I): HA 3.796 3.796 3.791 0.005 RESID 70 (I): C 178.253 178.253 178.134 0.119 RESID 70 (I): CA 64.352 64.352 62.821 1.531 RESID 70 (I): CB 37.073 37.073 36.759 0.314 RESID 70 (I): H 7.841 7.841 7.128 0.713 RESID 71 (L): N 120.841 120.841 120.273 0.568 RESID 71 (L): HA 3.937 3.937 3.745 0.192 RESID 71 (L): C 179.234 179.234 178.622 0.612 RESID 71 (L): CA 57.845 57.845 58.101 -0.256 RESID 71 (L): CB 40.019 40.019 41.782 -1.763 RESID 71 (L): H 8.190 8.190 8.479 -0.289 RESID 72 (Q): N 117.558 117.558 117.946 -0.388 RESID 72 (Q): HA 3.969 3.969 3.884 0.085 RESID 72 (Q): C 178.530 178.530 178.579 -0.049 RESID 72 (Q): CA 58.819 58.819 59.300 -0.481 RESID 72 (Q): CB 27.280 27.280 28.607 -1.327 RESID 72 (Q): H 8.489 8.489 8.103 0.386 RESID 73 (S): N 116.103 116.103 114.988 1.115 RESID 73 (S): HA 4.233 4.233 4.211 0.022 RESID 73 (S): C 177.243 177.243 176.962 0.281 RESID 73 (S): CA 61.044 61.044 61.429 -0.385 RESID 73 (S): CB 62.257 62.257 62.774 -0.517 RESID 73 (S): H 7.855 7.855 7.972 -0.117 RESID 74 (V): N 120.362 120.362 120.947 -0.585 RESID 74 (V): C 177.979 177.979 178.253 -0.274 RESID 74 (V): CA 65.106 65.106 66.664 -1.558 RESID 74 (V): CB 30.741 30.741 31.514 -0.773 RESID 74 (V): H 8.030 8.030 8.183 -0.153 RESID 75 (G): N 108.223 108.223 106.992 1.231 RESID 75 (G): C 174.913 174.913 175.254 -0.341 RESID 75 (G): CA 46.777 46.777 46.910 -0.133 RESID 75 (G): H 8.369 8.369 7.797 0.572 RESID 76 (A): N 123.550 123.550 124.548 -0.998 RESID 76 (A): HA 4.094 4.094 4.019 0.075 RESID 76 (A): CA 54.598 54.598 55.016 -0.418 RESID 76 (A): CB 17.623 17.623 18.246 -0.623 RESID 76 (A): H 8.115 8.115 8.049 0.066 RESID 77 (A): N 120.410 120.410 121.086 -0.676 RESID 77 (A): C 178.988 178.988 179.709 -0.721 RESID 77 (A): CA 54.836 54.836 55.212 -0.376 RESID 77 (A): CB 17.510 17.510 17.925 -0.415 RESID 77 (A): H 8.632 8.632 8.244 0.388 RESID 78 (G): N 105.706 105.706 107.471 -1.765 RESID 78 (G): C 175.939 175.939 176.162 -0.223 RESID 78 (G): CA 46.118 46.118 46.985 -0.867 RESID 78 (G): H 8.196 8.196 7.883 0.313 RESID 79 (L): N 124.128 124.128 121.434 2.694 RESID 79 (L): CA 57.402 57.402 57.476 -0.074 RESID 79 (L): CB 40.387 40.387 41.939 -1.552 RESID 79 (L): H 8.449 8.449 8.228 0.221 RESID 80 (S): N 116.251 116.251 114.826 1.425 RESID 80 (S): C 179.153 179.153 176.388 2.765 RESID 80 (S): CA 61.023 61.023 62.503 -1.480 RESID 80 (S): CB 62.255 62.255 63.096 -0.841 RESID 80 (S): H 8.120 8.120 8.190 -0.070 RESID 81 (V): N 119.310 119.310 121.444 -2.134 RESID 81 (V): C 177.652 177.652 178.423 -0.771 RESID 81 (V): CA 65.076 65.076 65.993 -0.917 RESID 81 (V): CB 31.330 31.330 30.742 0.588 RESID 81 (V): H 7.955 7.955 8.292 -0.337 RESID 82 (T): N 115.535 115.535 116.729 -1.194 RESID 82 (T): C 176.571 176.571 176.614 -0.043 RESID 82 (T): CA 66.434 66.434 66.170 0.264 RESID 82 (T): CB 67.742 67.742 68.169 -0.427 RESID 82 (T): H 7.888 7.888 8.469 -0.581 RESID 83 (S): N 116.537 116.537 117.778 -1.241 RESID 83 (S): HA 4.040 4.040 4.031 0.009 RESID 83 (S): C 176.761 176.761 176.499 0.262 RESID 83 (S): CA 61.564 61.564 61.651 -0.087 RESID 83 (S): CB 62.009 62.009 63.129 -1.120 RESID 83 (S): H 8.212 8.212 8.050 0.162 RESID 84 (K): N 122.353 122.353 121.130 1.223 RESID 84 (K): HA 4.119 4.119 4.013 0.106 RESID 84 (K): C 172.812 172.812 178.930 -6.118 RESID 84 (K): CA 58.435 58.435 59.397 -0.962 RESID 84 (K): CB 31.477 31.477 32.504 -1.027 RESID 84 (K): H 7.642 7.642 8.076 -0.434 RESID 85 (V): N 119.348 119.348 118.439 0.909 RESID 85 (V): C 177.948 177.948 177.265 0.683 RESID 85 (V): CA 65.389 65.389 65.470 -0.081 RESID 85 (V): CB 31.846 31.846 31.892 -0.046 RESID 85 (V): H 8.414 8.414 7.845 0.569 RESID 86 (I): N 118.769 118.769 116.132 2.637 RESID 86 (I): C 177.972 177.972 176.703 1.269 RESID 86 (I): CA 63.837 63.837 61.824 2.013 RESID 86 (I): CB 36.632 36.632 38.664 -2.032 RESID 86 (I): H 8.169 8.169 7.730 0.439 RESID 87 (G): N 107.955 107.955 105.875 2.080 RESID 87 (G): C 176.571 176.571 174.300 2.271 RESID 87 (G): CA 46.511 46.511 44.682 1.829 RESID 87 (G): H 8.182 8.182 8.424 -0.242 RESID 88 (G): N 109.117 109.117 108.808 0.309 RESID 88 (G): C 175.524 175.524 174.810 0.714 RESID 88 (G): CA 45.832 45.832 44.956 0.876 RESID 88 (G): H 7.953 7.953 7.936 0.017 RESID 89 (F): N 121.100 121.100 124.615 -3.515 RESID 89 (F): C 176.367 176.367 174.902 1.465 RESID 89 (F): CA 56.900 56.900 58.802 -1.902 RESID 89 (F): CB 38.832 38.832 38.821 0.011 RESID 89 (F): H 8.000 8.000 8.809 -0.809 RESID 90 (A): N 122.834 122.834 128.687 -5.853 RESID 90 (A): C 178.348 178.348 176.015 2.333 RESID 90 (A): CA 55.277 55.277 51.791 3.486 RESID 90 (A): CB 17.414 17.414 20.566 -3.152 RESID 90 (A): H 8.322 8.322 7.895 0.427 RESID 91 (G): N 106.688 106.688 109.372 -2.684 RESID 91 (G): C 175.878 175.878 174.839 1.039 RESID 91 (G): CA 45.626 45.626 45.849 -0.223 RESID 91 (G): H 8.000 8.000 8.561 -0.561 RESID 92 (T): N 115.689 115.689 118.579 -2.890 RESID 92 (T): C 178.476 178.476 174.308 4.168 RESID 92 (T): CA 63.364 63.364 61.901 1.463 RESID 92 (T): CB 69.619 69.619 69.647 -0.027 RESID 92 (T): H 7.754 7.754 8.060 -0.306 RESID 93 (A): N 124.835 124.835 128.154 -3.319 RESID 93 (A): CA 54.311 54.311 51.205 3.107 RESID 93 (A): CB 17.679 17.679 19.478 -1.799 RESID 93 (A): H 7.919 7.919 8.085 -0.166 RESID 94 (L): N 117.445 117.445 119.523 -2.078 RESID 94 (L): CA 56.782 56.782 55.637 1.145 RESID 94 (L): CB 40.902 40.902 41.459 -0.557 RESID 94 (L): H 8.037 8.037 7.951 0.086 RESID 95 (G): N 106.296 106.296 107.602 -1.306 RESID 95 (G): C 175.851 175.851 173.373 2.478 RESID 95 (G): CA 46.570 46.570 44.377 2.192 RESID 95 (G): H 7.900 7.900 8.588 -0.688 RESID 96 (A): N 123.872 123.872 122.261 1.611 RESID 96 (A): CA 54.126 54.126 52.106 2.020 RESID 96 (A): CB 17.587 17.587 18.312 -0.725 RESID 96 (A): H 7.804 7.804 8.194 -0.390 RESID 97 (W): N 120.348 120.348 117.713 2.635 RESID 97 (W): C 176.857 176.857 176.787 0.070 RESID 97 (W): CA 56.900 56.900 58.182 -1.282 RESID 97 (W): H 8.385 8.385 8.378 0.007 RESID 98 (L): N 117.756 117.756 117.635 0.121 RESID 98 (L): C 177.659 177.659 176.148 1.511 RESID 98 (L): CA 55.103 55.103 57.589 -2.486 RESID 98 (L): CB 41.418 41.418 41.130 0.288 RESID 98 (L): H 7.880 7.880 8.229 -0.349 RESID 99 (G): N 107.285 107.285 107.744 -0.459 RESID 99 (G): C 173.815 173.815 173.639 0.176 RESID 99 (G): CA 44.947 44.947 44.558 0.389 RESID 99 (G): H 7.694 7.694 8.366 -0.672 RESID 100 (S): N 117.139 117.139 116.217 0.922 RESID 100 (S): C 172.179 172.179 172.349 -0.170 RESID 100 (S): CA 56.015 56.015 57.853 -1.838 RESID 100 (S): CB 62.771 62.771 63.389 -0.618 RESID 100 (S): H 8.030 8.030 8.160 -0.130 RESID 102 (P): C 177.073 177.073 176.451 0.622 RESID 102 (P): CA 62.199 62.199 62.836 -0.637 RESID 102 (P): CB 31.211 31.211 32.068 -0.857 RESID 103 (S): N 117.115 117.115 119.009 -1.894 RESID 103 (S): C 173.898 173.898 173.940 -0.042 RESID 103 (S): CA 57.904 57.904 57.624 0.280 RESID 103 (S): CB 63.360 63.360 64.945 -1.585 RESID 103 (S): H 8.345 8.345 8.363 -0.018 N HA C CA CB H RESID 3 (K): 2.659 -0.225 0.722 0.613 -1.578 -0.410 RESID 4 (E): 0.291 -0.338 0.491 -0.282 -2.082 0.030 RESID 5 (S): -0.582 -0.880 1.378 0.792 -0.609 0.016 RESID 6 (G): -1.240 ----- 1.870 0.393 ----- -0.086 RESID 7 (W): -0.059 -0.226 1.562 1.444 -2.110 -0.499 RESID 8 (D): -3.853 -0.134 0.460 0.574 -1.336 -0.252 RESID 9 (S): 1.299 -0.437 ----- 1.974 -1.473 -0.359 RESID 10 (G): -0.572 ----- -0.390 2.070 ----- -0.216 RESID 11 (R): 1.390 -0.089 -0.711 -0.210 -1.135 -0.462 RESID 12 (A): -0.086 0.036 0.707 -0.387 -0.509 -0.398 RESID 13 (A): 0.926 0.073 -0.868 -0.141 -0.397 -0.483 RESID 14 (V): -2.233 -0.006 -0.412 -0.507 -0.804 -0.052 RESID 15 (A): -0.032 0.062 1.031 -0.108 -0.417 0.273 RESID 16 (A): 1.297 0.006 1.157 -0.341 -0.965 -0.043 RESID 17 (V): 1.152 -0.070 1.011 2.087 -0.704 0.336 RESID 18 (V): -0.559 ----- 1.129 1.552 -1.915 0.706 RESID 19 (G): -0.602 ----- 2.097 -0.207 ----- -0.095 RESID 20 (G): -0.224 ----- -1.287 1.743 ----- -0.009 RESID 21 (V): 1.484 ----- -0.553 -2.857 -0.479 -0.226 RESID 23 (A): 3.238 0.258 -0.296 -1.286 -1.468 0.276 RESID 24 (V): 1.224 0.097 -0.284 -0.559 0.013 0.076 RESID 25 (G): -0.041 ----- -0.374 -0.182 ----- 0.174 RESID 26 (T): -2.888 ----- -0.192 -1.446 -0.317 -0.242 RESID 27 (V): 1.451 0.111 -0.111 -0.836 -0.804 -0.521 RESID 28 (L): -1.175 -0.062 0.565 -0.642 -1.406 0.327 RESID 29 (V): 0.848 0.146 0.707 -0.173 -0.512 -0.303 RESID 30 (A): 1.498 0.170 1.191 -0.190 -0.734 0.004 RESID 31 (L): -0.498 0.230 -0.034 -1.038 -1.118 0.239 RESID 32 (S): 0.745 -0.196 0.637 -0.234 -0.577 -0.096 RESID 33 (A): 2.275 -0.183 1.532 2.098 0.922 0.126 RESID 34 (M): -4.336 -0.315 -0.591 -1.048 -1.077 0.023 RESID 35 (G): 2.119 ----- 0.450 -0.015 ----- -0.242 RESID 36 (F): 0.759 0.357 2.770 -0.087 -0.017 0.106 RESID 37 (T): 2.056 -0.512 2.438 3.627 -2.552 0.516 RESID 38 (S): -0.635 -0.431 2.168 1.138 -0.142 -0.109 RESID 39 (V): -2.505 0.072 -0.630 0.037 -0.049 -0.112 RESID 40 (G): 0.809 ----- -0.524 -0.819 ----- -0.166 RESID 41 (I): -0.870 0.250 0.303 -0.558 -0.398 -0.116 RESID 42 (A): 3.633 0.212 -0.100 -0.827 -0.319 -0.523 RESID 43 (A): 0.571 -0.076 -0.906 0.256 -0.349 0.580 RESID 44 (S): -2.417 -0.297 0.061 -0.441 -0.608 0.045 RESID 45 (S): 0.291 -0.099 0.231 -1.120 -0.602 -0.627 RESID 46 (I): 1.778 0.118 0.711 -0.589 -1.021 -0.005 RESID 47 (A): 2.035 -0.016 0.886 -0.286 -0.864 0.764 RESID 48 (A): 0.478 0.015 ----- 1.235 -1.373 -0.107 RESID 49 (K): 3.050 0.139 2.908 0.359 1.155 -0.108 RESID 50 (M): 0.647 0.041 0.724 -0.922 -1.571 -0.129 RESID 51 (M): -0.583 0.000 1.680 2.379 -0.408 0.086 RESID 52 (S): -1.469 -0.138 2.208 -0.824 -0.168 -0.973 RESID 53 (T): 6.333 -0.447 2.848 2.614 -3.545 0.087 RESID 54 (A): 1.158 -0.199 2.984 1.778 -1.671 -0.361 RESID 55 (A): -3.221 -0.541 2.642 1.721 -2.908 0.237 RESID 56 (I): -5.081 -0.288 1.802 0.437 -0.006 -0.981 RESID 57 (A): -2.363 -0.211 1.988 0.725 -1.209 -0.073 RESID 58 (N): -0.988 -0.082 2.417 -0.170 -1.641 0.023 RESID 59 (G): 0.389 ----- 0.641 -0.027 ----- -0.465 RESID 60 (G): -0.159 ----- 0.038 -0.160 ----- 0.178 RESID 61 (G): -0.870 ----- 1.201 0.711 ----- 0.319 RESID 62 (V): -2.944 0.294 -1.053 -1.286 -0.764 -0.330 RESID 63 (A): -1.170 0.100 0.586 -1.704 0.718 -0.499 RESID 64 (A): 2.610 -0.121 1.656 0.818 -0.172 -0.075 RESID 65 (G): 0.501 ----- 2.010 0.407 ----- 0.518 RESID 66 (S): -1.527 0.113 -0.327 -0.456 -0.337 -0.454 RESID 67 (L): 1.522 0.069 0.070 -0.671 -1.193 -0.496 RESID 68 (V): 0.036 -0.070 -0.694 0.344 -0.094 0.102 RESID 69 (A): -0.193 0.119 1.673 -0.207 -0.782 -0.256 RESID 70 (I): 0.037 0.005 0.119 1.531 0.314 0.713 RESID 71 (L): 0.568 0.192 0.612 -0.256 -1.763 -0.289 RESID 72 (Q): -0.388 0.085 -0.049 -0.481 -1.327 0.386 RESID 73 (S): 1.115 0.022 0.281 -0.385 -0.517 -0.117 RESID 74 (V): -0.585 ----- -0.274 -1.558 -0.773 -0.153 RESID 75 (G): 1.231 ----- -0.341 -0.133 ----- 0.572 RESID 76 (A): -0.998 0.075 ----- -0.418 -0.623 0.066 RESID 77 (A): -0.676 ----- -0.721 -0.376 -0.415 0.388 RESID 78 (G): -1.765 ----- -0.223 -0.867 ----- 0.313 RESID 79 (L): 2.694 ----- ----- -0.074 -1.552 0.221 RESID 80 (S): 1.425 ----- 2.765 -1.480 -0.841 -0.070 RESID 81 (V): -2.134 ----- -0.771 -0.917 0.588 -0.337 RESID 82 (T): -1.194 ----- -0.043 0.264 -0.427 -0.581 RESID 83 (S): -1.241 0.009 0.262 -0.087 -1.120 0.162 RESID 84 (K): 1.223 0.106 -6.118 -0.962 -1.027 -0.434 RESID 85 (V): 0.909 ----- 0.683 -0.081 -0.046 0.569 RESID 86 (I): 2.637 ----- 1.269 2.013 -2.032 0.439 RESID 87 (G): 2.080 ----- 2.271 1.829 ----- -0.242 RESID 88 (G): 0.309 ----- 0.714 0.876 ----- 0.017 RESID 89 (F): -3.515 ----- 1.465 -1.902 0.011 -0.809 RESID 90 (A): -5.853 ----- 2.333 3.486 -3.152 0.427 RESID 91 (G): -2.684 ----- 1.039 -0.223 ----- -0.561 RESID 92 (T): -2.890 ----- 4.168 1.463 -0.027 -0.306 RESID 93 (A): -3.319 ----- ----- 3.107 -1.799 -0.166 RESID 94 (L): -2.078 ----- ----- 1.145 -0.557 0.086 RESID 95 (G): -1.306 ----- 2.478 2.192 ----- -0.688 RESID 96 (A): 1.611 ----- ----- 2.020 -0.725 -0.390 RESID 97 (W): 2.635 ----- 0.070 -1.282 ----- 0.007 RESID 98 (L): 0.121 ----- 1.511 -2.486 0.288 -0.349 RESID 99 (G): -0.459 ----- 0.176 0.389 ----- -0.672 RESID 100 (S): 0.922 ----- -0.170 -1.838 -0.618 -0.130 RESID 102 (P): ----- ----- 0.622 -0.637 -0.857 ----- RESID 103 (S): -1.894 ----- -0.042 0.280 -1.585 -0.018 DATA CS_STAT_INFO N RMS: 1.978 ppm Count: 99 Average Difference: 0.061 +/- 1.987 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 89 Average Difference: 0.014 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 1.501 ppm Count: 93 Average Difference: -0.688 +/- 1.341 ppm DATA CS_STAT_INFO CA RMS: 1.256 ppm Count: 100 Average Difference: -0.144 +/- 1.255 ppm DATA CS_STAT_INFO CB RMS: 1.191 ppm Count: 80 Average Difference: 0.838 +/- 0.851 ppm DATA CS_STAT_INFO HN RMS: 0.370 ppm Count: 99 Average Difference: 0.079 +/- 0.363 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.366 109.366 110.462 -1.096 RESID 2 (G): C 174.543 174.543 173.372 1.171 RESID 2 (G): CA 45.695 45.695 44.824 0.871 RESID 2 (G): H 8.271 8.271 8.735 -0.464 RESID 3 (K): N 121.129 121.129 119.453 1.676 RESID 3 (K): HA 4.132 4.132 4.595 -0.463 RESID 3 (K): C 177.234 177.234 176.433 0.801 RESID 3 (K): CA 56.812 56.812 56.944 -0.133 RESID 3 (K): CB 31.846 31.846 33.483 -1.637 RESID 3 (K): H 8.057 8.057 8.608 -0.551 RESID 4 (E): N 120.318 120.318 118.929 1.389 RESID 4 (E): HA 4.155 4.155 4.444 -0.289 RESID 4 (E): C 176.857 176.857 174.878 1.979 RESID 4 (E): CA 56.871 56.871 56.559 0.312 RESID 4 (E): CB 28.388 28.388 31.189 -2.801 RESID 4 (E): H 8.398 8.398 8.369 0.029 RESID 5 (S): N 115.504 115.504 119.050 -3.546 RESID 5 (S): HA 3.843 3.843 4.546 -0.703 RESID 5 (S): C 175.337 175.337 172.960 2.377 RESID 5 (S): CA 58.524 58.524 58.929 -0.406 RESID 5 (S): CB 63.360 63.360 64.125 -0.765 RESID 5 (S): H 8.089 8.089 8.765 -0.676 RESID 6 (G): N 110.761 110.761 108.607 2.154 RESID 6 (G): C 174.581 174.581 173.457 1.124 RESID 6 (G): CA 45.566 45.566 44.745 0.821 RESID 6 (G): H 8.197 8.197 8.149 0.048 RESID 7 (W): N 121.800 121.800 122.938 -1.138 RESID 7 (W): HA 4.560 4.560 4.744 -0.184 RESID 7 (W): C 176.920 176.920 175.144 1.776 RESID 7 (W): CA 58.081 58.081 58.157 -0.076 RESID 7 (W): CB 28.679 28.679 29.972 -1.293 RESID 7 (W): H 8.184 8.184 8.157 0.027 RESID 8 (D): N 121.132 121.132 121.035 0.097 RESID 8 (D): HA 4.395 4.395 4.659 -0.264 RESID 8 (D): C 176.941 176.941 174.946 1.995 RESID 8 (D): CA 56.244 56.244 53.533 2.711 RESID 8 (D): CB 39.945 39.945 40.692 -0.747 RESID 8 (D): H 8.332 8.332 8.099 0.233 RESID 9 (S): N 116.148 116.148 117.161 -1.013 RESID 9 (S): HA 3.861 3.861 4.729 -0.868 RESID 9 (S): CA 60.081 60.081 57.490 2.591 RESID 9 (S): CB 62.255 62.255 65.089 -2.834 RESID 9 (S): H 8.129 8.129 8.211 -0.082 RESID 10 (G): N 110.747 110.747 111.484 -0.737 RESID 10 (G): C 174.682 174.682 175.642 -0.960 RESID 10 (G): CA 46.600 46.600 45.216 1.384 RESID 10 (G): H 8.216 8.216 8.497 -0.281 RESID 11 (R): N 121.405 121.405 120.699 0.706 RESID 11 (R): HA 3.857 3.857 4.192 -0.335 RESID 11 (R): C 178.328 178.328 178.929 -0.601 RESID 11 (R): CA 59.085 59.085 58.215 0.870 RESID 11 (R): CB 29.047 29.047 30.342 -1.295 RESID 11 (R): H 8.158 8.158 8.442 -0.284 RESID 12 (A): N 122.167 122.167 122.309 -0.142 RESID 12 (A): HA 4.100 4.100 4.076 0.024 RESID 12 (A): C 180.129 180.129 179.425 0.704 RESID 12 (A): CA 54.392 54.392 54.678 -0.286 RESID 12 (A): CB 17.414 17.414 17.999 -0.585 RESID 12 (A): H 7.963 7.963 8.379 -0.416 RESID 13 (A): N 122.150 122.150 121.676 0.474 RESID 13 (A): HA 4.037 4.037 3.972 0.065 RESID 13 (A): C 179.095 179.095 179.877 -0.782 RESID 13 (A): CA 54.716 54.716 54.952 -0.236 RESID 13 (A): CB 17.561 17.561 18.127 -0.566 RESID 13 (A): H 7.881 7.881 8.311 -0.430 RESID 14 (V): N 117.107 117.107 118.820 -1.713 RESID 14 (V): HA 3.480 3.480 3.601 -0.121 RESID 14 (V): C 177.586 177.586 178.297 -0.711 RESID 14 (V): CA 66.198 66.198 65.208 0.990 RESID 14 (V): CB 30.520 30.520 30.545 -0.025 RESID 14 (V): H 7.888 7.888 8.159 -0.271 RESID 15 (A): N 121.333 121.333 121.839 -0.506 RESID 15 (A): HA 3.981 3.981 3.975 0.006 RESID 15 (A): C 180.373 180.373 179.434 0.939 RESID 15 (A): CA 55.011 55.011 55.229 -0.218 RESID 15 (A): CB 17.252 17.252 17.813 -0.561 RESID 15 (A): H 8.037 8.037 7.650 0.387 RESID 16 (A): N 121.158 121.158 119.532 1.626 RESID 16 (A): HA 4.146 4.146 4.173 -0.027 RESID 16 (A): C 179.828 179.828 178.830 0.998 RESID 16 (A): CA 54.451 54.451 54.751 -0.300 RESID 16 (A): CB 17.487 17.487 18.563 -1.076 RESID 16 (A): H 7.819 7.819 7.929 -0.110 RESID 17 (V): N 118.417 118.417 116.904 1.513 RESID 17 (V): HA 3.778 3.778 3.887 -0.109 RESID 17 (V): C 178.020 178.020 177.109 0.911 RESID 17 (V): CA 65.578 65.578 64.261 1.317 RESID 17 (V): CB 31.085 31.085 31.992 -0.907 RESID 17 (V): H 7.848 7.848 7.288 0.560 RESID 18 (V): N 119.240 119.240 119.429 -0.189 RESID 18 (V): C 177.719 177.719 176.790 0.929 RESID 18 (V): CA 65.991 65.991 65.186 0.805 RESID 18 (V): CB 30.187 30.187 31.881 -1.694 RESID 18 (V): H 8.377 8.377 7.523 0.854 RESID 19 (G): N 106.009 106.009 108.219 -2.210 RESID 19 (G): C 176.212 176.212 174.503 1.709 RESID 19 (G): CA 46.244 46.244 46.347 -0.103 RESID 19 (G): H 8.122 8.122 7.781 0.341 RESID 20 (G): N 110.216 110.216 112.506 -2.290 RESID 20 (G): C 174.097 174.097 175.151 -1.054 RESID 20 (G): CA 46.334 46.334 44.563 1.771 RESID 20 (G): H 8.039 8.039 7.741 0.298 RESID 21 (V): N 121.188 121.188 120.558 0.630 RESID 21 (V): C 177.073 177.073 177.593 -0.520 RESID 21 (V): CA 62.574 62.574 66.240 -3.666 RESID 21 (V): CB 30.790 30.790 31.761 -0.971 RESID 21 (V): H 7.983 7.983 7.905 0.078 RESID 23 (A): N 125.091 125.091 122.016 3.075 RESID 23 (A): HA 4.260 4.260 3.980 0.280 RESID 23 (A): C 179.523 179.523 179.859 -0.336 RESID 23 (A): CA 53.683 53.683 55.199 -1.516 RESID 23 (A): CB 16.383 16.383 18.029 -1.646 RESID 23 (A): H 8.036 8.036 7.885 0.151 RESID 24 (V): N 118.793 118.793 117.621 1.172 RESID 24 (V): HA 3.708 3.708 3.726 -0.018 RESID 24 (V): C 177.901 177.901 177.876 0.025 RESID 24 (V): CA 65.430 65.430 65.254 0.176 RESID 24 (V): CB 31.318 31.318 31.581 -0.263 RESID 24 (V): H 8.195 8.195 8.271 -0.076 RESID 25 (G): N 108.367 108.367 108.336 0.031 RESID 25 (G): C 175.424 175.424 175.524 -0.100 RESID 25 (G): CA 47.334 47.334 47.627 -0.293 RESID 25 (G): H 8.651 8.651 8.264 0.387 RESID 26 (T): N 116.448 116.448 119.905 -3.457 RESID 26 (T): C 176.843 176.843 176.942 -0.099 RESID 26 (T): CA 65.962 65.962 67.423 -1.461 RESID 26 (T): CB 68.414 68.414 68.851 -0.437 RESID 26 (T): H 7.975 7.975 8.404 -0.429 RESID 27 (V): N 122.810 122.810 121.313 1.497 RESID 27 (V): HA 3.719 3.719 3.597 0.122 RESID 27 (V): C 177.618 177.618 177.592 0.026 RESID 27 (V): CA 65.726 65.726 66.861 -1.135 RESID 27 (V): CB 30.667 30.667 31.475 -0.808 RESID 27 (V): H 7.559 7.559 8.076 -0.517 RESID 28 (L): N 119.566 119.566 121.009 -1.443 RESID 28 (L): HA 3.953 3.953 3.984 -0.031 RESID 28 (L): C 179.666 179.666 178.639 1.027 RESID 28 (L): CA 57.845 57.845 58.318 -0.473 RESID 28 (L): CB 40.166 40.166 41.867 -1.701 RESID 28 (L): H 8.086 8.086 7.880 0.206 RESID 29 (V): N 119.468 119.468 118.442 1.026 RESID 29 (V): HA 3.653 3.653 3.426 0.227 RESID 29 (V): C 178.639 178.639 177.969 0.670 RESID 29 (V): CA 65.473 65.473 66.581 -1.108 RESID 29 (V): CB 30.609 30.609 31.340 -0.731 RESID 29 (V): H 8.066 8.066 8.432 -0.366 RESID 30 (A): N 124.255 124.255 122.083 2.172 RESID 30 (A): HA 4.165 4.165 4.284 -0.119 RESID 30 (A): C 180.303 180.303 179.956 0.347 RESID 30 (A): CA 54.834 54.834 54.633 0.201 RESID 30 (A): CB 17.708 17.708 18.769 -1.061 RESID 30 (A): H 7.688 7.688 7.785 -0.097 RESID 31 (L): N 118.268 118.268 119.135 -0.867 RESID 31 (L): HA 4.141 4.141 3.924 0.217 RESID 31 (L): C 179.271 179.271 178.978 0.293 RESID 31 (L): CA 57.078 57.078 58.180 -1.102 RESID 31 (L): CB 40.902 40.902 42.067 -1.165 RESID 31 (L): H 8.326 8.326 8.144 0.182 RESID 32 (S): N 114.984 114.984 113.211 1.773 RESID 32 (S): HA 3.952 3.952 4.276 -0.324 RESID 32 (S): C 176.284 176.284 175.099 1.185 RESID 32 (S): CA 60.885 60.885 60.544 0.341 RESID 32 (S): CB 62.410 62.410 63.793 -1.383 RESID 32 (S): H 8.062 8.062 8.215 -0.153 RESID 33 (A): N 124.588 124.588 123.752 0.836 RESID 33 (A): HA 4.225 4.225 4.526 -0.301 RESID 33 (A): C 179.033 179.033 176.875 2.158 RESID 33 (A): CA 53.713 53.713 51.193 2.520 RESID 33 (A): CB 17.929 17.929 18.571 -0.642 RESID 33 (A): H 7.813 7.813 7.984 -0.171 RESID 34 (M): N 116.808 116.808 126.220 -9.412 RESID 34 (M): HA 4.285 4.285 4.433 -0.148 RESID 34 (M): C 176.807 176.807 176.525 0.282 RESID 34 (M): CA 56.576 56.576 55.120 1.456 RESID 34 (M): CB 32.435 32.435 31.416 1.019 RESID 34 (M): H 7.691 7.691 8.572 -0.881 RESID 35 (G): N 107.020 107.020 108.453 -1.433 RESID 35 (G): C 174.493 174.493 173.571 0.922 RESID 35 (G): CA 45.065 45.065 44.932 0.133 RESID 35 (G): H 7.793 7.793 8.084 -0.291 RESID 36 (F): N 120.285 120.285 117.885 2.400 RESID 36 (F): HA 4.507 4.507 4.800 -0.293 RESID 36 (F): C 176.876 176.876 175.304 1.572 RESID 36 (F): CA 58.937 58.937 57.051 1.886 RESID 36 (F): CB 38.178 38.178 39.872 -1.694 RESID 36 (F): H 8.215 8.215 7.890 0.325 RESID 37 (T): N 114.008 114.008 116.131 -2.123 RESID 37 (T): HA 4.080 4.080 4.431 -0.351 RESID 37 (T): C 175.751 175.751 174.490 1.261 RESID 37 (T): CA 64.220 64.220 62.905 1.315 RESID 37 (T): CB 68.514 68.514 69.623 -1.109 RESID 37 (T): H 8.111 8.111 8.541 -0.430 RESID 38 (S): N 116.646 116.646 112.708 3.938 RESID 38 (S): HA 3.918 3.918 4.405 -0.487 RESID 38 (S): C 176.744 176.744 176.112 0.632 RESID 38 (S): CA 59.911 59.911 59.655 0.256 RESID 38 (S): CB 62.624 62.624 62.899 -0.275 RESID 38 (S): H 8.079 8.079 8.263 -0.184 RESID 39 (V): N 121.929 121.929 123.682 -1.753 RESID 39 (V): HA 3.909 3.909 3.617 0.292 RESID 39 (V): C 177.033 177.033 177.141 -0.108 RESID 39 (V): CA 64.988 64.988 66.954 -1.966 RESID 39 (V): CB 30.667 30.667 31.728 -1.061 RESID 39 (V): H 7.985 7.985 7.645 0.340 RESID 40 (G): N 108.633 108.633 107.645 0.988 RESID 40 (G): C 176.038 176.038 175.932 0.106 RESID 40 (G): CA 46.865 46.865 47.901 -1.036 RESID 40 (G): H 8.267 8.267 8.475 -0.208 RESID 41 (I): N 122.466 122.466 119.918 2.548 RESID 41 (I): HA 3.871 3.871 3.678 0.193 RESID 41 (I): C 178.363 178.363 177.676 0.687 RESID 41 (I): CA 63.515 63.515 63.869 -0.354 RESID 41 (I): CB 37.238 37.238 37.272 -0.034 RESID 41 (I): H 7.865 7.865 7.930 -0.065 RESID 42 (A): N 125.064 125.064 122.309 2.755 RESID 42 (A): HA 4.099 4.099 3.846 0.253 RESID 42 (A): C 179.385 179.385 179.312 0.073 RESID 42 (A): CA 54.480 54.480 55.215 -0.735 RESID 42 (A): CB 17.487 17.487 17.835 -0.348 RESID 42 (A): H 7.930 7.930 8.259 -0.329 RESID 43 (A): N 120.594 120.594 120.055 0.539 RESID 43 (A): HA 3.937 3.937 3.996 -0.059 RESID 43 (A): C 179.088 179.088 180.245 -1.157 RESID 43 (A): CA 55.100 55.100 54.940 0.160 RESID 43 (A): CB 17.635 17.635 17.931 -0.296 RESID 43 (A): H 8.639 8.639 8.155 0.484 RESID 44 (S): N 113.012 113.012 114.586 -1.574 RESID 44 (S): HA 3.966 3.966 4.214 -0.248 RESID 44 (S): C 176.898 176.898 176.982 -0.084 RESID 44 (S): CA 61.139 61.139 62.038 -0.899 RESID 44 (S): CB 62.347 62.347 62.845 -0.498 RESID 44 (S): H 8.193 8.193 8.147 0.046 RESID 45 (S): N 118.714 118.714 119.267 -0.553 RESID 45 (S): HA 3.975 3.975 4.212 -0.237 RESID 45 (S): C 177.131 177.131 176.415 0.716 RESID 45 (S): CA 61.210 61.210 62.056 -0.846 RESID 45 (S): CB 62.255 62.255 63.171 -0.916 RESID 45 (S): H 7.944 7.944 8.202 -0.258 RESID 46 (I): N 122.912 122.912 121.987 0.925 RESID 46 (I): HA 3.757 3.757 3.717 0.040 RESID 46 (I): C 177.813 177.813 177.113 0.700 RESID 46 (I): CA 64.191 64.191 64.255 -0.064 RESID 46 (I): CB 36.926 36.926 38.163 -1.237 RESID 46 (I): H 8.028 8.028 8.446 -0.418 RESID 47 (A): N 122.990 122.990 121.945 1.045 RESID 47 (A): HA 3.956 3.956 4.035 -0.079 RESID 47 (A): C 180.294 180.294 178.750 1.544 RESID 47 (A): CA 54.338 54.338 53.927 0.411 RESID 47 (A): CB 17.702 17.702 18.624 -0.922 RESID 47 (A): H 8.333 8.333 7.838 0.495 RESID 48 (A): N 121.988 121.988 121.876 0.112 RESID 48 (A): HA 4.068 4.068 4.084 -0.016 RESID 48 (A): CA 54.421 54.421 52.946 1.475 RESID 48 (A): CB 17.702 17.702 19.246 -1.544 RESID 48 (A): H 7.879 7.879 7.840 0.039 RESID 49 (K): N 119.094 119.094 115.247 3.847 RESID 49 (K): HA 4.146 4.146 3.985 0.161 RESID 49 (K): C 179.649 179.649 174.964 4.685 RESID 49 (K): CA 57.157 57.157 57.178 -0.021 RESID 49 (K): CB 31.330 31.330 32.816 -1.486 RESID 49 (K): H 7.727 7.727 8.368 -0.641 RESID 50 (M): N 120.498 120.498 123.750 -3.252 RESID 50 (M): HA 4.156 4.156 4.522 -0.366 RESID 50 (M): C 177.949 177.949 174.204 3.745 RESID 50 (M): CA 57.136 57.136 55.300 1.836 RESID 50 (M): CB 31.922 31.922 33.364 -1.442 RESID 50 (M): H 8.395 8.395 8.501 -0.106 RESID 51 (M): N 117.689 117.689 123.627 -5.938 RESID 51 (M): HA 4.222 4.222 4.796 -0.574 RESID 51 (M): C 177.674 177.674 175.253 2.421 RESID 51 (M): CA 57.638 57.638 55.536 2.102 RESID 51 (M): CB 31.785 31.785 33.106 -1.321 RESID 51 (M): H 8.234 8.234 8.264 -0.030 RESID 52 (S): N 114.385 114.385 120.017 -5.632 RESID 52 (S): HA 4.001 4.001 4.512 -0.511 RESID 52 (S): C 176.079 176.079 173.859 2.220 RESID 52 (S): CA 59.911 59.911 59.383 0.528 RESID 52 (S): CB 62.624 62.624 64.094 -1.470 RESID 52 (S): H 7.893 7.893 8.992 -1.099 RESID 53 (T): N 117.304 117.304 119.150 -1.846 RESID 53 (T): HA 4.104 4.104 4.437 -0.333 RESID 53 (T): C 175.436 175.436 172.935 2.501 RESID 53 (T): CA 64.220 64.220 62.900 1.320 RESID 53 (T): CB 68.514 68.514 68.356 0.159 RESID 53 (T): H 7.794 7.794 8.104 -0.310 RESID 54 (A): N 125.382 125.382 124.685 0.697 RESID 54 (A): HA 4.094 4.094 4.053 0.041 RESID 54 (A): C 178.328 178.328 176.484 1.844 RESID 54 (A): CA 54.096 54.096 53.013 1.083 RESID 54 (A): CB 17.708 17.708 18.706 -0.998 RESID 54 (A): H 8.204 8.204 8.165 0.039 RESID 55 (A): N 119.929 119.929 123.386 -3.457 RESID 55 (A): HA 4.125 4.125 4.568 -0.443 RESID 55 (A): C 179.183 179.183 176.073 3.110 RESID 55 (A): CA 54.037 54.037 51.689 2.348 RESID 55 (A): CB 17.708 17.708 18.374 -0.666 RESID 55 (A): H 7.951 7.951 8.422 -0.471 RESID 56 (I): N 117.016 117.016 120.786 -3.770 RESID 56 (I): HA 3.950 3.950 4.368 -0.418 RESID 56 (I): C 177.222 177.222 175.196 2.026 RESID 56 (I): CA 62.184 62.184 59.997 2.187 RESID 56 (I): CB 37.073 37.073 40.010 -2.937 RESID 56 (I): H 7.561 7.561 7.650 -0.089 RESID 57 (A): N 124.191 124.191 126.328 -2.137 RESID 57 (A): HA 4.177 4.177 4.641 -0.464 RESID 57 (A): C 178.190 178.190 177.103 1.087 RESID 57 (A): CA 53.536 53.536 51.364 2.172 RESID 57 (A): CB 17.929 17.929 20.756 -2.827 RESID 57 (A): H 7.982 7.982 8.295 -0.313 RESID 58 (N): N 116.132 116.132 118.121 -1.989 RESID 58 (N): HA 4.673 4.673 4.275 0.398 RESID 58 (N): C 176.344 176.344 176.993 -0.649 RESID 58 (N): CA 53.477 53.477 55.401 -1.924 RESID 58 (N): CB 38.472 38.472 37.741 0.731 RESID 58 (N): H 8.113 8.113 8.738 -0.625 RESID 59 (G): N 108.808 108.808 110.066 -1.258 RESID 59 (G): C 174.958 174.958 175.070 -0.112 RESID 59 (G): CA 45.655 45.655 46.034 -0.379 RESID 59 (G): H 8.152 8.152 8.341 -0.189 RESID 60 (G): N 108.832 108.832 110.214 -1.382 RESID 60 (G): C 174.631 174.631 175.126 -0.495 RESID 60 (G): CA 45.419 45.419 44.581 0.838 RESID 60 (G): H 8.218 8.218 8.510 -0.292 RESID 61 (G): N 108.966 108.966 108.657 0.309 RESID 61 (G): C 174.594 174.594 173.338 1.256 RESID 61 (G): CA 45.360 45.360 44.877 0.484 RESID 61 (G): H 8.175 8.175 7.878 0.297 RESID 62 (V): N 120.209 120.209 117.120 3.089 RESID 62 (V): HA 4.006 4.006 4.174 -0.168 RESID 62 (V): C 176.077 176.077 176.067 0.010 RESID 62 (V): CA 62.390 62.390 62.815 -0.425 RESID 62 (V): CB 31.698 31.698 32.535 -0.837 RESID 62 (V): H 7.882 7.882 8.399 -0.517 RESID 63 (A): N 126.966 126.966 122.349 4.617 RESID 63 (A): HA 4.026 4.026 4.514 -0.488 RESID 63 (A): C 178.064 178.064 177.112 0.952 RESID 63 (A): CA 52.503 52.503 53.307 -0.804 RESID 63 (A): CB 18.225 18.225 19.073 -0.848 RESID 63 (A): H 8.237 8.237 8.058 0.179 RESID 64 (A): N 123.432 123.432 119.279 4.153 RESID 64 (A): HA 4.015 4.015 4.684 -0.669 RESID 64 (A): C 178.995 178.995 176.528 2.467 RESID 64 (A): CA 54.421 54.421 51.429 2.991 RESID 64 (A): CB 18.003 18.003 20.445 -2.442 RESID 64 (A): H 8.421 8.421 7.489 0.932 RESID 65 (G): N 105.577 105.577 107.076 -1.499 RESID 65 (G): C 176.367 176.367 176.338 0.029 RESID 65 (G): CA 46.244 46.244 45.712 0.532 RESID 65 (G): H 8.448 8.448 8.382 0.066 RESID 66 (S): N 117.656 117.656 117.815 -0.159 RESID 66 (S): HA 4.394 4.394 4.265 0.129 RESID 66 (S): C 176.329 176.329 176.848 -0.519 RESID 66 (S): CA 60.236 60.236 61.218 -0.982 RESID 66 (S): CB 62.476 62.476 62.907 -0.431 RESID 66 (S): H 7.899 7.899 8.248 -0.349 RESID 67 (L): N 122.743 122.743 120.533 2.210 RESID 67 (L): HA 4.050 4.050 4.033 0.017 RESID 67 (L): C 178.442 178.442 179.026 -0.584 RESID 67 (L): CA 57.520 57.520 57.810 -0.290 RESID 67 (L): CB 40.681 40.681 40.793 -0.112 RESID 67 (L): H 7.955 7.955 8.307 -0.352 RESID 68 (V): N 118.400 118.400 118.904 -0.504 RESID 68 (V): HA 3.471 3.471 3.524 -0.053 RESID 68 (V): C 177.297 177.297 177.675 -0.378 RESID 68 (V): CA 66.670 66.670 67.099 -0.429 RESID 68 (V): CB 30.520 30.520 31.056 -0.536 RESID 68 (V): H 8.039 8.039 8.022 0.017 RESID 69 (A): N 121.927 121.927 122.152 -0.225 RESID 69 (A): HA 4.205 4.205 4.018 0.187 RESID 69 (A): C 181.258 181.258 179.500 1.758 RESID 69 (A): CA 54.982 54.982 55.403 -0.421 RESID 69 (A): CB 17.414 17.414 17.837 -0.423 RESID 69 (A): H 7.631 7.631 7.791 -0.160 RESID 70 (I): N 119.782 119.782 119.244 0.538 RESID 70 (I): HA 3.796 3.796 3.670 0.126 RESID 70 (I): C 178.253 178.253 178.000 0.253 RESID 70 (I): CA 64.352 64.352 64.719 -0.367 RESID 70 (I): CB 37.073 37.073 37.861 -0.788 RESID 70 (I): H 7.841 7.841 7.196 0.645 RESID 71 (L): N 120.841 120.841 120.311 0.530 RESID 71 (L): HA 3.937 3.937 3.800 0.137 RESID 71 (L): C 179.234 179.234 178.629 0.605 RESID 71 (L): CA 57.845 57.845 58.253 -0.408 RESID 71 (L): CB 40.019 40.019 41.739 -1.720 RESID 71 (L): H 8.190 8.190 8.324 -0.134 RESID 72 (Q): N 117.558 117.558 117.963 -0.405 RESID 72 (Q): HA 3.969 3.969 3.910 0.059 RESID 72 (Q): C 178.530 178.530 178.821 -0.291 RESID 72 (Q): CA 58.819 58.819 59.265 -0.446 RESID 72 (Q): CB 27.280 27.280 28.492 -1.212 RESID 72 (Q): H 8.489 8.489 8.075 0.414 RESID 73 (S): N 116.103 116.103 115.870 0.233 RESID 73 (S): HA 4.233 4.233 4.123 0.110 RESID 73 (S): C 177.243 177.243 176.711 0.532 RESID 73 (S): CA 61.044 61.044 61.747 -0.703 RESID 73 (S): CB 62.257 62.257 63.090 -0.833 RESID 73 (S): H 7.855 7.855 8.028 -0.173 RESID 74 (V): N 120.362 120.362 121.230 -0.868 RESID 74 (V): C 177.979 177.979 177.940 0.039 RESID 74 (V): CA 65.106 65.106 66.213 -1.107 RESID 74 (V): CB 30.741 30.741 31.474 -0.733 RESID 74 (V): H 8.030 8.030 8.242 -0.212 RESID 75 (G): N 108.223 108.223 106.789 1.434 RESID 75 (G): C 174.913 174.913 175.773 -0.860 RESID 75 (G): CA 46.777 46.777 47.517 -0.740 RESID 75 (G): H 8.369 8.369 7.983 0.386 RESID 76 (A): N 123.550 123.550 124.542 -0.992 RESID 76 (A): HA 4.094 4.094 3.971 0.123 RESID 76 (A): CA 54.598 54.598 54.905 -0.307 RESID 76 (A): CB 17.623 17.623 18.457 -0.834 RESID 76 (A): H 8.115 8.115 7.869 0.246 RESID 77 (A): N 120.410 120.410 121.312 -0.902 RESID 77 (A): C 178.988 178.988 179.779 -0.791 RESID 77 (A): CA 54.836 54.836 55.179 -0.343 RESID 77 (A): CB 17.510 17.510 18.113 -0.603 RESID 77 (A): H 8.632 8.632 8.477 0.155 RESID 78 (G): N 105.706 105.706 107.519 -1.813 RESID 78 (G): C 175.939 175.939 176.765 -0.826 RESID 78 (G): CA 46.118 46.118 47.019 -0.901 RESID 78 (G): H 8.196 8.196 8.250 -0.054 RESID 79 (L): N 124.128 124.128 122.057 2.071 RESID 79 (L): CA 57.402 57.402 57.786 -0.384 RESID 79 (L): CB 40.387 40.387 41.970 -1.583 RESID 79 (L): H 8.449 8.449 7.901 0.548 RESID 80 (S): N 116.251 116.251 114.882 1.369 RESID 80 (S): C 179.153 179.153 176.691 2.462 RESID 80 (S): CA 61.023 61.023 62.083 -1.060 RESID 80 (S): CB 62.255 62.255 62.715 -0.460 RESID 80 (S): H 8.120 8.120 8.297 -0.177 RESID 81 (V): N 119.310 119.310 119.268 0.042 RESID 81 (V): C 177.652 177.652 178.036 -0.384 RESID 81 (V): CA 65.076 65.076 65.437 -0.361 RESID 81 (V): CB 31.330 31.330 30.617 0.713 RESID 81 (V): H 7.955 7.955 8.134 -0.179 RESID 82 (T): N 115.535 115.535 117.604 -2.069 RESID 82 (T): C 176.571 176.571 176.743 -0.172 RESID 82 (T): CA 66.434 66.434 67.357 -0.923 RESID 82 (T): CB 67.742 67.742 68.721 -0.979 RESID 82 (T): H 7.888 7.888 8.294 -0.406 RESID 83 (S): N 116.537 116.537 117.839 -1.302 RESID 83 (S): HA 4.040 4.040 3.997 0.043 RESID 83 (S): C 176.761 176.761 176.655 0.106 RESID 83 (S): CA 61.564 61.564 62.141 -0.577 RESID 83 (S): CB 62.009 62.009 63.069 -1.060 RESID 83 (S): H 8.212 8.212 7.996 0.216 RESID 84 (K): N 122.353 122.353 121.423 0.930 RESID 84 (K): HA 4.119 4.119 4.000 0.118 RESID 84 (K): C 172.812 172.812 179.202 -6.390 RESID 84 (K): CA 58.435 58.435 59.336 -0.901 RESID 84 (K): CB 31.477 31.477 32.303 -0.826 RESID 84 (K): H 7.642 7.642 8.310 -0.668 RESID 85 (V): N 119.348 119.348 118.498 0.850 RESID 85 (V): C 177.948 177.948 177.128 0.820 RESID 85 (V): CA 65.389 65.389 65.623 -0.234 RESID 85 (V): CB 31.846 31.846 31.556 0.290 RESID 85 (V): H 8.414 8.414 7.808 0.606 RESID 86 (I): N 118.769 118.769 116.791 1.978 RESID 86 (I): C 177.972 177.972 177.126 0.846 RESID 86 (I): CA 63.837 63.837 62.429 1.408 RESID 86 (I): CB 36.632 36.632 38.372 -1.740 RESID 86 (I): H 8.169 8.169 7.775 0.394 RESID 87 (G): N 107.955 107.955 105.387 2.568 RESID 87 (G): C 176.571 176.571 174.754 1.817 RESID 87 (G): CA 46.511 46.511 44.894 1.617 RESID 87 (G): H 8.182 8.182 8.364 -0.182 RESID 88 (G): N 109.117 109.117 109.863 -0.746 RESID 88 (G): C 175.524 175.524 174.914 0.610 RESID 88 (G): CA 45.832 45.832 45.908 -0.076 RESID 88 (G): H 7.953 7.953 7.760 0.193 RESID 89 (F): N 121.100 121.100 116.379 4.721 RESID 89 (F): C 176.367 176.367 174.676 1.691 RESID 89 (F): CA 56.900 56.900 59.163 -2.263 RESID 89 (F): CB 38.832 38.832 38.385 0.447 RESID 89 (F): H 8.000 8.000 8.367 -0.367 RESID 90 (A): N 122.834 122.834 127.926 -5.092 RESID 90 (A): C 178.348 178.348 176.764 1.584 RESID 90 (A): CA 55.277 55.277 51.776 3.501 RESID 90 (A): CB 17.414 17.414 20.903 -3.489 RESID 90 (A): H 8.322 8.322 7.860 0.462 RESID 91 (G): N 106.688 106.688 107.926 -1.238 RESID 91 (G): C 175.878 175.878 174.517 1.361 RESID 91 (G): CA 45.626 45.626 45.267 0.360 RESID 91 (G): H 8.000 8.000 8.171 -0.171 RESID 92 (T): N 115.689 115.689 117.563 -1.874 RESID 92 (T): C 178.476 178.476 175.116 3.360 RESID 92 (T): CA 63.364 63.364 63.623 -0.259 RESID 92 (T): CB 69.619 69.619 68.975 0.644 RESID 92 (T): H 7.754 7.754 8.581 -0.827 RESID 93 (A): N 124.835 124.835 121.003 3.832 RESID 93 (A): CA 54.311 54.311 52.085 2.226 RESID 93 (A): CB 17.679 17.679 18.762 -1.083 RESID 93 (A): H 7.919 7.919 7.973 -0.054 RESID 94 (L): N 117.445 117.445 118.766 -1.321 RESID 94 (L): CA 56.782 56.782 55.228 1.554 RESID 94 (L): CB 40.902 40.902 41.448 -0.546 RESID 94 (L): H 8.037 8.037 8.357 -0.320 RESID 95 (G): N 106.296 106.296 109.456 -3.160 RESID 95 (G): C 175.851 175.851 174.362 1.489 RESID 95 (G): CA 46.570 46.570 44.675 1.895 RESID 95 (G): H 7.900 7.900 7.970 -0.070 RESID 96 (A): N 123.872 123.872 121.517 2.355 RESID 96 (A): CA 54.126 54.126 52.825 1.301 RESID 96 (A): CB 17.587 17.587 19.739 -2.152 RESID 96 (A): H 7.804 7.804 8.281 -0.477 RESID 97 (W): N 120.348 120.348 120.302 0.046 RESID 97 (W): C 176.857 176.857 173.806 3.051 RESID 97 (W): CA 56.900 56.900 57.579 -0.679 RESID 97 (W): H 8.385 8.385 7.828 0.557 RESID 98 (L): N 117.756 117.756 127.935 -10.179 RESID 98 (L): C 177.659 177.659 175.292 2.367 RESID 98 (L): CA 55.103 55.103 55.112 -0.009 RESID 98 (L): CB 41.418 41.418 43.680 -2.262 RESID 98 (L): H 7.880 7.880 8.059 -0.179 RESID 99 (G): N 107.285 107.285 109.124 -1.839 RESID 99 (G): C 173.815 173.815 173.361 0.454 RESID 99 (G): CA 44.947 44.947 44.196 0.751 RESID 99 (G): H 7.694 7.694 7.962 -0.268 RESID 100 (S): N 117.139 117.139 121.420 -4.281 RESID 100 (S): C 172.179 172.179 173.695 -1.516 RESID 100 (S): CA 56.015 56.015 57.204 -1.189 RESID 100 (S): CB 62.771 62.771 63.586 -0.815 RESID 100 (S): H 8.030 8.030 8.151 -0.121 RESID 102 (P): C 177.073 177.073 176.725 0.348 RESID 102 (P): CA 62.199 62.199 62.858 -0.659 RESID 102 (P): CB 31.211 31.211 31.718 -0.507 RESID 103 (S): N 117.115 117.115 120.998 -3.883 RESID 103 (S): C 173.898 173.898 174.302 -0.404 RESID 103 (S): CA 57.904 57.904 58.034 -0.130 RESID 103 (S): CB 63.360 63.360 63.691 -0.331 RESID 103 (S): H 8.345 8.345 8.620 -0.275 N HA C CA CB H RESID 3 (K): 1.676 -0.463 0.801 -0.133 -1.637 -0.551 RESID 4 (E): 1.389 -0.289 1.979 0.312 -2.801 0.029 RESID 5 (S): -3.546 -0.703 2.377 -0.406 -0.765 -0.676 RESID 6 (G): 2.154 ----- 1.124 0.821 ----- 0.048 RESID 7 (W): -1.138 -0.184 1.776 -0.076 -1.293 0.027 RESID 8 (D): 0.097 -0.264 1.995 2.711 -0.747 0.233 RESID 9 (S): -1.013 -0.868 ----- 2.591 -2.834 -0.082 RESID 10 (G): -0.737 ----- -0.960 1.384 ----- -0.281 RESID 11 (R): 0.706 -0.335 -0.601 0.870 -1.295 -0.284 RESID 12 (A): -0.142 0.024 0.704 -0.286 -0.585 -0.416 RESID 13 (A): 0.474 0.065 -0.782 -0.236 -0.566 -0.430 RESID 14 (V): -1.713 -0.121 -0.711 0.990 -0.025 -0.271 RESID 15 (A): -0.506 0.006 0.939 -0.218 -0.561 0.387 RESID 16 (A): 1.626 -0.027 0.998 -0.300 -1.076 -0.110 RESID 17 (V): 1.513 -0.109 0.911 1.317 -0.907 0.560 RESID 18 (V): -0.189 ----- 0.929 0.805 -1.694 0.854 RESID 19 (G): -2.210 ----- 1.709 -0.103 ----- 0.341 RESID 20 (G): -2.290 ----- -1.054 1.771 ----- 0.298 RESID 21 (V): 0.630 ----- -0.520 -3.666 -0.971 0.078 RESID 23 (A): 3.075 0.280 -0.336 -1.516 -1.646 0.151 RESID 24 (V): 1.172 -0.018 0.025 0.176 -0.263 -0.076 RESID 25 (G): 0.031 ----- -0.100 -0.293 ----- 0.387 RESID 26 (T): -3.457 ----- -0.099 -1.461 -0.437 -0.429 RESID 27 (V): 1.497 0.122 0.026 -1.135 -0.808 -0.517 RESID 28 (L): -1.443 -0.031 1.027 -0.473 -1.701 0.206 RESID 29 (V): 1.026 0.227 0.670 -1.108 -0.731 -0.366 RESID 30 (A): 2.172 -0.119 0.347 0.201 -1.061 -0.097 RESID 31 (L): -0.867 0.217 0.293 -1.102 -1.165 0.182 RESID 32 (S): 1.773 -0.324 1.185 0.341 -1.383 -0.153 RESID 33 (A): 0.836 -0.301 2.158 2.520 -0.642 -0.171 RESID 34 (M): -9.412 -0.148 0.282 1.456 1.019 -0.881 RESID 35 (G): -1.433 ----- 0.922 0.133 ----- -0.291 RESID 36 (F): 2.400 -0.293 1.572 1.886 -1.694 0.325 RESID 37 (T): -2.123 -0.351 1.261 1.315 -1.109 -0.430 RESID 38 (S): 3.938 -0.487 0.632 0.256 -0.275 -0.184 RESID 39 (V): -1.753 0.292 -0.108 -1.966 -1.061 0.340 RESID 40 (G): 0.988 ----- 0.106 -1.036 ----- -0.208 RESID 41 (I): 2.548 0.193 0.687 -0.354 -0.034 -0.065 RESID 42 (A): 2.755 0.253 0.073 -0.735 -0.348 -0.329 RESID 43 (A): 0.539 -0.059 -1.157 0.160 -0.296 0.484 RESID 44 (S): -1.574 -0.248 -0.084 -0.899 -0.498 0.046 RESID 45 (S): -0.553 -0.237 0.716 -0.846 -0.916 -0.258 RESID 46 (I): 0.925 0.040 0.700 -0.064 -1.237 -0.418 RESID 47 (A): 1.045 -0.079 1.544 0.411 -0.922 0.495 RESID 48 (A): 0.112 -0.016 ----- 1.475 -1.544 0.039 RESID 49 (K): 3.847 0.161 4.685 -0.021 -1.486 -0.641 RESID 50 (M): -3.252 -0.366 3.745 1.836 -1.442 -0.106 RESID 51 (M): -5.938 -0.574 2.421 2.102 -1.321 -0.030 RESID 52 (S): -5.632 -0.511 2.220 0.528 -1.470 -1.099 RESID 53 (T): -1.846 -0.333 2.501 1.320 0.159 -0.310 RESID 54 (A): 0.697 0.041 1.844 1.083 -0.998 0.039 RESID 55 (A): -3.457 -0.443 3.110 2.348 -0.666 -0.471 RESID 56 (I): -3.770 -0.418 2.026 2.187 -2.937 -0.089 RESID 57 (A): -2.137 -0.464 1.087 2.172 -2.827 -0.313 RESID 58 (N): -1.989 0.398 -0.649 -1.924 0.731 -0.625 RESID 59 (G): -1.258 ----- -0.112 -0.379 ----- -0.189 RESID 60 (G): -1.382 ----- -0.495 0.838 ----- -0.292 RESID 61 (G): 0.309 ----- 1.256 0.484 ----- 0.297 RESID 62 (V): 3.089 -0.168 0.010 -0.425 -0.837 -0.517 RESID 63 (A): 4.617 -0.488 0.952 -0.804 -0.848 0.179 RESID 64 (A): 4.153 -0.669 2.467 2.991 -2.442 0.932 RESID 65 (G): -1.499 ----- 0.029 0.532 ----- 0.066 RESID 66 (S): -0.159 0.129 -0.519 -0.982 -0.431 -0.349 RESID 67 (L): 2.210 0.017 -0.584 -0.290 -0.112 -0.352 RESID 68 (V): -0.504 -0.053 -0.378 -0.429 -0.536 0.017 RESID 69 (A): -0.225 0.187 1.758 -0.421 -0.423 -0.160 RESID 70 (I): 0.538 0.126 0.253 -0.367 -0.788 0.645 RESID 71 (L): 0.530 0.137 0.605 -0.408 -1.720 -0.134 RESID 72 (Q): -0.405 0.059 -0.291 -0.446 -1.212 0.414 RESID 73 (S): 0.233 0.110 0.532 -0.703 -0.833 -0.173 RESID 74 (V): -0.868 ----- 0.039 -1.107 -0.733 -0.212 RESID 75 (G): 1.434 ----- -0.860 -0.740 ----- 0.386 RESID 76 (A): -0.992 0.123 ----- -0.307 -0.834 0.246 RESID 77 (A): -0.902 ----- -0.791 -0.343 -0.603 0.155 RESID 78 (G): -1.813 ----- -0.826 -0.901 ----- -0.054 RESID 79 (L): 2.071 ----- ----- -0.384 -1.583 0.548 RESID 80 (S): 1.369 ----- 2.462 -1.060 -0.460 -0.177 RESID 81 (V): 0.042 ----- -0.384 -0.361 0.713 -0.179 RESID 82 (T): -2.069 ----- -0.172 -0.923 -0.979 -0.406 RESID 83 (S): -1.302 0.043 0.106 -0.577 -1.060 0.216 RESID 84 (K): 0.930 0.118 -6.390 -0.901 -0.826 -0.668 RESID 85 (V): 0.850 ----- 0.820 -0.234 0.290 0.606 RESID 86 (I): 1.978 ----- 0.846 1.408 -1.740 0.394 RESID 87 (G): 2.568 ----- 1.817 1.617 ----- -0.182 RESID 88 (G): -0.746 ----- 0.610 -0.076 ----- 0.193 RESID 89 (F): 4.721 ----- 1.691 -2.263 0.447 -0.367 RESID 90 (A): -5.092 ----- 1.584 3.501 -3.489 0.462 RESID 91 (G): -1.238 ----- 1.361 0.360 ----- -0.171 RESID 92 (T): -1.874 ----- 3.360 -0.259 0.644 -0.827 RESID 93 (A): 3.832 ----- ----- 2.226 -1.083 -0.054 RESID 94 (L): -1.321 ----- ----- 1.554 -0.546 -0.320 RESID 95 (G): -3.160 ----- 1.489 1.895 ----- -0.070 RESID 96 (A): 2.355 ----- ----- 1.301 -2.152 -0.477 RESID 97 (W): 0.046 ----- 3.051 -0.679 ----- 0.557 RESID 98 (L): -10.179 ----- 2.367 -0.009 -2.262 -0.179 RESID 99 (G): -1.839 ----- 0.454 0.751 ----- -0.268 RESID 100 (S): -4.281 ----- -1.516 -1.189 -0.815 -0.121 RESID 102 (P): ----- ----- 0.348 -0.659 -0.507 ----- RESID 103 (S): -3.883 ----- -0.404 -0.130 -0.331 -0.275 DATA CS_STAT_INFO N RMS: 2.605 ppm Count: 99 Average Difference: 0.330 +/- 2.597 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 89 Average Difference: 0.055 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.563 ppm Count: 93 Average Difference: -0.695 +/- 1.407 ppm DATA CS_STAT_INFO CA RMS: 1.257 ppm Count: 100 Average Difference: -0.187 +/- 1.249 ppm DATA CS_STAT_INFO CB RMS: 1.277 ppm Count: 80 Average Difference: 0.961 +/- 0.846 ppm DATA CS_STAT_INFO HN RMS: 0.385 ppm Count: 99 Average Difference: 0.075 +/- 0.379 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.366 109.366 108.365 1.001 RESID 2 (G): C 174.543 174.543 173.209 1.334 RESID 2 (G): CA 45.695 45.695 44.541 1.154 RESID 2 (G): H 8.271 8.271 8.352 -0.081 RESID 3 (K): N 121.129 121.129 119.781 1.348 RESID 3 (K): HA 4.132 4.132 4.188 -0.056 RESID 3 (K): C 177.234 177.234 175.610 1.624 RESID 3 (K): CA 56.812 56.812 57.803 -0.991 RESID 3 (K): CB 31.846 31.846 31.925 -0.079 RESID 3 (K): H 8.057 8.057 8.698 -0.641 RESID 4 (E): N 120.318 120.318 120.092 0.226 RESID 4 (E): HA 4.155 4.155 4.338 -0.183 RESID 4 (E): C 176.857 176.857 175.594 1.263 RESID 4 (E): CA 56.871 56.871 56.348 0.523 RESID 4 (E): CB 28.388 28.388 30.450 -2.062 RESID 4 (E): H 8.398 8.398 8.408 -0.010 RESID 5 (S): N 115.504 115.504 115.187 0.317 RESID 5 (S): HA 3.843 3.843 4.423 -0.580 RESID 5 (S): C 175.337 175.337 174.282 1.055 RESID 5 (S): CA 58.524 58.524 58.548 -0.024 RESID 5 (S): CB 63.360 63.360 63.346 0.014 RESID 5 (S): H 8.089 8.089 8.193 -0.104 RESID 6 (G): N 110.761 110.761 111.592 -0.831 RESID 6 (G): C 174.581 174.581 173.202 1.379 RESID 6 (G): CA 45.566 45.566 45.093 0.473 RESID 6 (G): H 8.197 8.197 8.602 -0.405 RESID 7 (W): N 121.800 121.800 122.927 -1.127 RESID 7 (W): HA 4.560 4.560 4.681 -0.121 RESID 7 (W): C 176.920 176.920 174.336 2.584 RESID 7 (W): CA 58.081 58.081 56.670 1.411 RESID 7 (W): CB 28.679 28.679 30.296 -1.617 RESID 7 (W): H 8.184 8.184 8.091 0.093 RESID 8 (D): N 121.132 121.132 122.483 -1.351 RESID 8 (D): HA 4.395 4.395 4.770 -0.375 RESID 8 (D): C 176.941 176.941 175.233 1.708 RESID 8 (D): CA 56.244 56.244 53.212 3.032 RESID 8 (D): CB 39.945 39.945 42.180 -2.235 RESID 8 (D): H 8.332 8.332 7.979 0.353 RESID 9 (S): N 116.148 116.148 118.204 -2.056 RESID 9 (S): HA 3.861 3.861 4.428 -0.567 RESID 9 (S): CA 60.081 60.081 58.476 1.605 RESID 9 (S): CB 62.255 62.255 64.439 -2.184 RESID 9 (S): H 8.129 8.129 8.431 -0.302 RESID 10 (G): N 110.747 110.747 110.672 0.075 RESID 10 (G): C 174.682 174.682 175.872 -1.190 RESID 10 (G): CA 46.600 46.600 46.085 0.515 RESID 10 (G): H 8.216 8.216 8.079 0.137 RESID 11 (R): N 121.405 121.405 124.652 -3.247 RESID 11 (R): HA 3.857 3.857 4.230 -0.373 RESID 11 (R): C 178.328 178.328 178.556 -0.228 RESID 11 (R): CA 59.085 59.085 57.592 1.493 RESID 11 (R): CB 29.047 29.047 30.471 -1.424 RESID 11 (R): H 8.158 8.158 8.264 -0.106 RESID 12 (A): N 122.167 122.167 122.840 -0.673 RESID 12 (A): HA 4.100 4.100 4.005 0.095 RESID 12 (A): C 180.129 180.129 179.344 0.785 RESID 12 (A): CA 54.392 54.392 54.764 -0.372 RESID 12 (A): CB 17.414 17.414 17.951 -0.537 RESID 12 (A): H 7.963 7.963 8.265 -0.302 RESID 13 (A): N 122.150 122.150 121.311 0.839 RESID 13 (A): HA 4.037 4.037 3.903 0.134 RESID 13 (A): C 179.095 179.095 179.897 -0.802 RESID 13 (A): CA 54.716 54.716 54.854 -0.138 RESID 13 (A): CB 17.561 17.561 17.937 -0.376 RESID 13 (A): H 7.881 7.881 8.224 -0.343 RESID 14 (V): N 117.107 117.107 118.612 -1.505 RESID 14 (V): HA 3.480 3.480 3.607 -0.127 RESID 14 (V): C 177.586 177.586 178.299 -0.713 RESID 14 (V): CA 66.198 66.198 65.457 0.741 RESID 14 (V): CB 30.520 30.520 30.557 -0.037 RESID 14 (V): H 7.888 7.888 8.166 -0.278 RESID 15 (A): N 121.333 121.333 121.973 -0.640 RESID 15 (A): HA 3.981 3.981 3.969 0.012 RESID 15 (A): C 180.373 180.373 179.388 0.985 RESID 15 (A): CA 55.011 55.011 55.230 -0.219 RESID 15 (A): CB 17.252 17.252 17.828 -0.577 RESID 15 (A): H 8.037 8.037 7.610 0.427 RESID 16 (A): N 121.158 121.158 119.310 1.848 RESID 16 (A): HA 4.146 4.146 4.188 -0.042 RESID 16 (A): C 179.828 179.828 178.783 1.045 RESID 16 (A): CA 54.451 54.451 54.604 -0.153 RESID 16 (A): CB 17.487 17.487 18.390 -0.903 RESID 16 (A): H 7.819 7.819 7.836 -0.017 RESID 17 (V): N 118.417 118.417 115.553 2.864 RESID 17 (V): HA 3.778 3.778 3.913 -0.135 RESID 17 (V): C 178.020 178.020 176.813 1.207 RESID 17 (V): CA 65.578 65.578 63.586 1.992 RESID 17 (V): CB 31.085 31.085 31.934 -0.849 RESID 17 (V): H 7.848 7.848 7.317 0.531 RESID 18 (V): N 119.240 119.240 119.335 -0.095 RESID 18 (V): C 177.719 177.719 177.092 0.627 RESID 18 (V): CA 65.991 65.991 64.721 1.270 RESID 18 (V): CB 30.187 30.187 32.249 -2.062 RESID 18 (V): H 8.377 8.377 7.430 0.947 RESID 19 (G): N 106.009 106.009 107.494 -1.485 RESID 19 (G): C 176.212 176.212 174.514 1.698 RESID 19 (G): CA 46.244 46.244 46.753 -0.509 RESID 19 (G): H 8.122 8.122 8.044 0.078 RESID 20 (G): N 110.216 110.216 112.553 -2.337 RESID 20 (G): C 174.097 174.097 174.903 -0.806 RESID 20 (G): CA 46.334 46.334 44.446 1.888 RESID 20 (G): H 8.039 8.039 7.672 0.367 RESID 21 (V): N 121.188 121.188 122.751 -1.563 RESID 21 (V): C 177.073 177.073 177.907 -0.834 RESID 21 (V): CA 62.574 62.574 65.730 -3.155 RESID 21 (V): CB 30.790 30.790 31.517 -0.727 RESID 21 (V): H 7.983 7.983 8.132 -0.149 RESID 23 (A): N 125.091 125.091 121.305 3.786 RESID 23 (A): HA 4.260 4.260 4.043 0.217 RESID 23 (A): C 179.523 179.523 179.739 -0.216 RESID 23 (A): CA 53.683 53.683 55.083 -1.400 RESID 23 (A): CB 16.383 16.383 17.892 -1.509 RESID 23 (A): H 8.036 8.036 8.087 -0.051 RESID 24 (V): N 118.793 118.793 118.061 0.732 RESID 24 (V): HA 3.708 3.708 3.599 0.109 RESID 24 (V): C 177.901 177.901 178.347 -0.446 RESID 24 (V): CA 65.430 65.430 67.143 -1.713 RESID 24 (V): CB 31.318 31.318 31.475 -0.157 RESID 24 (V): H 8.195 8.195 8.080 0.115 RESID 25 (G): N 108.367 108.367 107.476 0.891 RESID 25 (G): C 175.424 175.424 175.800 -0.376 RESID 25 (G): CA 47.334 47.334 47.543 -0.209 RESID 25 (G): H 8.651 8.651 8.312 0.339 RESID 26 (T): N 116.448 116.448 119.357 -2.909 RESID 26 (T): C 176.843 176.843 176.723 0.120 RESID 26 (T): CA 65.962 65.962 66.585 -0.623 RESID 26 (T): CB 68.414 68.414 68.538 -0.124 RESID 26 (T): H 7.975 7.975 8.212 -0.237 RESID 27 (V): N 122.810 122.810 121.829 0.981 RESID 27 (V): HA 3.719 3.719 3.707 0.012 RESID 27 (V): C 177.618 177.618 176.937 0.681 RESID 27 (V): CA 65.726 65.726 65.832 -0.106 RESID 27 (V): CB 30.667 30.667 31.742 -1.075 RESID 27 (V): H 7.559 7.559 7.956 -0.397 RESID 28 (L): N 119.566 119.566 120.379 -0.813 RESID 28 (L): HA 3.953 3.953 3.850 0.103 RESID 28 (L): C 179.666 179.666 178.759 0.907 RESID 28 (L): CA 57.845 57.845 58.833 -0.988 RESID 28 (L): CB 40.166 40.166 41.977 -1.811 RESID 28 (L): H 8.086 8.086 7.815 0.271 RESID 29 (V): N 119.468 119.468 117.758 1.710 RESID 29 (V): HA 3.653 3.653 3.504 0.149 RESID 29 (V): C 178.639 178.639 177.936 0.703 RESID 29 (V): CA 65.473 65.473 65.901 -0.428 RESID 29 (V): CB 30.609 30.609 31.733 -1.124 RESID 29 (V): H 8.066 8.066 8.093 -0.027 RESID 30 (A): N 124.255 124.255 122.589 1.666 RESID 30 (A): HA 4.165 4.165 3.970 0.195 RESID 30 (A): C 180.303 180.303 178.665 1.638 RESID 30 (A): CA 54.834 54.834 55.207 -0.373 RESID 30 (A): CB 17.708 17.708 18.276 -0.568 RESID 30 (A): H 7.688 7.688 7.824 -0.136 RESID 31 (L): N 118.268 118.268 119.851 -1.583 RESID 31 (L): HA 4.141 4.141 4.171 -0.030 RESID 31 (L): C 179.271 179.271 179.211 0.060 RESID 31 (L): CA 57.078 57.078 57.505 -0.427 RESID 31 (L): CB 40.902 40.902 41.877 -0.975 RESID 31 (L): H 8.326 8.326 8.059 0.267 RESID 32 (S): N 114.984 114.984 114.999 -0.015 RESID 32 (S): HA 3.952 3.952 4.107 -0.155 RESID 32 (S): C 176.284 176.284 176.224 0.060 RESID 32 (S): CA 60.885 60.885 61.417 -0.532 RESID 32 (S): CB 62.410 62.410 63.016 -0.606 RESID 32 (S): H 8.062 8.062 8.308 -0.246 RESID 33 (A): N 124.588 124.588 123.736 0.852 RESID 33 (A): HA 4.225 4.225 4.462 -0.237 RESID 33 (A): C 179.033 179.033 177.487 1.546 RESID 33 (A): CA 53.713 53.713 51.214 2.499 RESID 33 (A): CB 17.929 17.929 17.929 -0.000 RESID 33 (A): H 7.813 7.813 7.894 -0.081 RESID 34 (M): N 116.808 116.808 119.515 -2.707 RESID 34 (M): HA 4.285 4.285 4.319 -0.034 RESID 34 (M): C 176.807 176.807 177.292 -0.485 RESID 34 (M): CA 56.576 56.576 57.740 -1.164 RESID 34 (M): CB 32.435 32.435 33.229 -0.794 RESID 34 (M): H 7.691 7.691 8.012 -0.321 RESID 35 (G): N 107.020 107.020 104.586 2.434 RESID 35 (G): C 174.493 174.493 173.594 0.899 RESID 35 (G): CA 45.065 45.065 44.800 0.265 RESID 35 (G): H 7.793 7.793 8.174 -0.381 RESID 36 (F): N 120.285 120.285 119.878 0.407 RESID 36 (F): HA 4.507 4.507 4.666 -0.159 RESID 36 (F): C 176.876 176.876 174.968 1.908 RESID 36 (F): CA 58.937 58.937 57.737 1.200 RESID 36 (F): CB 38.178 38.178 39.249 -1.071 RESID 36 (F): H 8.215 8.215 7.862 0.353 RESID 37 (T): N 114.008 114.008 117.393 -3.385 RESID 37 (T): HA 4.080 4.080 3.950 0.130 RESID 37 (T): C 175.751 175.751 174.714 1.037 RESID 37 (T): CA 64.220 64.220 63.421 0.799 RESID 37 (T): CB 68.514 68.514 69.468 -0.954 RESID 37 (T): H 8.111 8.111 8.104 0.007 RESID 38 (S): N 116.646 116.646 111.460 5.186 RESID 38 (S): HA 3.918 3.918 4.438 -0.520 RESID 38 (S): C 176.744 176.744 175.202 1.542 RESID 38 (S): CA 59.911 59.911 59.207 0.704 RESID 38 (S): CB 62.624 62.624 63.585 -0.961 RESID 38 (S): H 8.079 8.079 8.385 -0.306 RESID 39 (V): N 121.929 121.929 122.713 -0.784 RESID 39 (V): HA 3.909 3.909 3.784 0.125 RESID 39 (V): C 177.033 177.033 177.560 -0.527 RESID 39 (V): CA 64.988 64.988 65.903 -0.915 RESID 39 (V): CB 30.667 30.667 31.415 -0.748 RESID 39 (V): H 7.985 7.985 7.974 0.011 RESID 40 (G): N 108.633 108.633 108.240 0.393 RESID 40 (G): C 176.038 176.038 176.315 -0.277 RESID 40 (G): CA 46.865 46.865 47.734 -0.869 RESID 40 (G): H 8.267 8.267 8.651 -0.384 RESID 41 (I): N 122.466 122.466 122.802 -0.336 RESID 41 (I): HA 3.871 3.871 3.709 0.162 RESID 41 (I): C 178.363 178.363 177.530 0.833 RESID 41 (I): CA 63.515 63.515 63.933 -0.418 RESID 41 (I): CB 37.238 37.238 37.851 -0.613 RESID 41 (I): H 7.865 7.865 7.961 -0.096 RESID 42 (A): N 125.064 125.064 121.902 3.162 RESID 42 (A): HA 4.099 4.099 3.845 0.254 RESID 42 (A): C 179.385 179.385 179.134 0.251 RESID 42 (A): CA 54.480 54.480 55.193 -0.713 RESID 42 (A): CB 17.487 17.487 18.075 -0.588 RESID 42 (A): H 7.930 7.930 8.144 -0.214 RESID 43 (A): N 120.594 120.594 120.489 0.105 RESID 43 (A): HA 3.937 3.937 4.024 -0.086 RESID 43 (A): C 179.088 179.088 180.044 -0.956 RESID 43 (A): CA 55.100 55.100 54.917 0.183 RESID 43 (A): CB 17.635 17.635 17.905 -0.270 RESID 43 (A): H 8.639 8.639 8.479 0.160 RESID 44 (S): N 113.012 113.012 114.434 -1.422 RESID 44 (S): HA 3.966 3.966 4.210 -0.244 RESID 44 (S): C 176.898 176.898 176.933 -0.035 RESID 44 (S): CA 61.139 61.139 61.738 -0.599 RESID 44 (S): CB 62.347 62.347 63.066 -0.720 RESID 44 (S): H 8.193 8.193 8.199 -0.006 RESID 45 (S): N 118.714 118.714 118.931 -0.217 RESID 45 (S): HA 3.975 3.975 4.215 -0.240 RESID 45 (S): C 177.131 177.131 176.478 0.653 RESID 45 (S): CA 61.210 61.210 62.466 -1.256 RESID 45 (S): CB 62.255 62.255 62.881 -0.626 RESID 45 (S): H 7.944 7.944 8.198 -0.254 RESID 46 (I): N 122.912 122.912 121.501 1.411 RESID 46 (I): HA 3.757 3.757 3.608 0.149 RESID 46 (I): C 177.813 177.813 177.490 0.323 RESID 46 (I): CA 64.191 64.191 65.303 -1.112 RESID 46 (I): CB 36.926 36.926 37.923 -0.997 RESID 46 (I): H 8.028 8.028 8.332 -0.304 RESID 47 (A): N 122.990 122.990 120.309 2.681 RESID 47 (A): HA 3.956 3.956 4.010 -0.054 RESID 47 (A): C 180.294 180.294 179.665 0.629 RESID 47 (A): CA 54.338 54.338 54.662 -0.324 RESID 47 (A): CB 17.702 17.702 18.474 -0.773 RESID 47 (A): H 8.333 8.333 7.634 0.699 RESID 48 (A): N 121.988 121.988 119.818 2.170 RESID 48 (A): HA 4.068 4.068 4.036 0.032 RESID 48 (A): CA 54.421 54.421 54.530 -0.109 RESID 48 (A): CB 17.702 17.702 19.103 -1.401 RESID 48 (A): H 7.879 7.879 7.919 -0.040 RESID 49 (K): N 119.094 119.094 113.754 5.340 RESID 49 (K): HA 4.146 4.146 4.387 -0.241 RESID 49 (K): C 179.649 179.649 175.245 4.404 RESID 49 (K): CA 57.157 57.157 56.551 0.606 RESID 49 (K): CB 31.330 31.330 35.057 -3.727 RESID 49 (K): H 7.727 7.727 8.414 -0.687 RESID 50 (M): N 120.498 120.498 114.388 6.110 RESID 50 (M): HA 4.156 4.156 4.689 -0.533 RESID 50 (M): C 177.949 177.949 174.133 3.816 RESID 50 (M): CA 57.136 57.136 55.390 1.746 RESID 50 (M): CB 31.922 31.922 33.870 -1.948 RESID 50 (M): H 8.395 8.395 8.088 0.307 RESID 51 (M): N 117.689 117.689 122.267 -4.578 RESID 51 (M): HA 4.222 4.222 4.372 -0.150 RESID 51 (M): C 177.674 177.674 175.209 2.465 RESID 51 (M): CA 57.638 57.638 56.453 1.185 RESID 51 (M): CB 31.785 31.785 31.692 0.093 RESID 51 (M): H 8.234 8.234 8.213 0.021 RESID 52 (S): N 114.385 114.385 117.889 -3.504 RESID 52 (S): HA 4.001 4.001 4.591 -0.590 RESID 52 (S): C 176.079 176.079 173.747 2.332 RESID 52 (S): CA 59.911 59.911 58.751 1.160 RESID 52 (S): CB 62.624 62.624 64.484 -1.859 RESID 52 (S): H 7.893 7.893 8.138 -0.245 RESID 53 (T): N 117.304 117.304 118.092 -0.788 RESID 53 (T): HA 4.104 4.104 4.419 -0.315 RESID 53 (T): C 175.436 175.436 174.945 0.491 RESID 53 (T): CA 64.220 64.220 62.253 1.967 RESID 53 (T): CB 68.514 68.514 69.141 -0.627 RESID 53 (T): H 7.794 7.794 8.500 -0.706 RESID 54 (A): N 125.382 125.382 121.447 3.935 RESID 54 (A): HA 4.094 4.094 4.004 0.090 RESID 54 (A): C 178.328 178.328 176.215 2.113 RESID 54 (A): CA 54.096 54.096 52.704 1.392 RESID 54 (A): CB 17.708 17.708 17.556 0.152 RESID 54 (A): H 8.204 8.204 8.156 0.048 RESID 55 (A): N 119.929 119.929 122.094 -2.165 RESID 55 (A): HA 4.125 4.125 4.668 -0.543 RESID 55 (A): C 179.183 179.183 178.569 0.614 RESID 55 (A): CA 54.037 54.037 52.885 1.152 RESID 55 (A): CB 17.708 17.708 19.052 -1.344 RESID 55 (A): H 7.951 7.951 8.142 -0.191 RESID 56 (I): N 117.016 117.016 120.912 -3.896 RESID 56 (I): HA 3.950 3.950 4.028 -0.078 RESID 56 (I): C 177.222 177.222 176.693 0.529 RESID 56 (I): CA 62.184 62.184 62.469 -0.285 RESID 56 (I): CB 37.073 37.073 37.275 -0.202 RESID 56 (I): H 7.561 7.561 8.032 -0.471 RESID 57 (A): N 124.191 124.191 122.793 1.398 RESID 57 (A): HA 4.177 4.177 4.010 0.167 RESID 57 (A): C 178.190 178.190 176.187 2.003 RESID 57 (A): CA 53.536 53.536 52.372 1.164 RESID 57 (A): CB 17.929 17.929 18.465 -0.536 RESID 57 (A): H 7.982 7.982 8.000 -0.018 RESID 58 (N): N 116.132 116.132 120.812 -4.680 RESID 58 (N): HA 4.673 4.673 4.789 -0.116 RESID 58 (N): C 176.344 176.344 175.535 0.809 RESID 58 (N): CA 53.477 53.477 53.138 0.339 RESID 58 (N): CB 38.472 38.472 38.798 -0.326 RESID 58 (N): H 8.113 8.113 8.246 -0.133 RESID 59 (G): N 108.808 108.808 111.909 -3.101 RESID 59 (G): C 174.958 174.958 174.184 0.774 RESID 59 (G): CA 45.655 45.655 44.722 0.933 RESID 59 (G): H 8.152 8.152 8.637 -0.485 RESID 60 (G): N 108.832 108.832 110.424 -1.592 RESID 60 (G): C 174.631 174.631 174.599 0.032 RESID 60 (G): CA 45.419 45.419 44.823 0.596 RESID 60 (G): H 8.218 8.218 8.270 -0.052 RESID 61 (G): N 108.966 108.966 111.149 -2.183 RESID 61 (G): C 174.594 174.594 174.681 -0.087 RESID 61 (G): CA 45.360 45.360 44.363 0.997 RESID 61 (G): H 8.175 8.175 8.095 0.080 RESID 62 (V): N 120.209 120.209 116.134 4.075 RESID 62 (V): HA 4.006 4.006 3.802 0.204 RESID 62 (V): C 176.077 176.077 176.509 -0.432 RESID 62 (V): CA 62.390 62.390 64.350 -1.960 RESID 62 (V): CB 31.698 31.698 31.658 0.040 RESID 62 (V): H 7.882 7.882 8.297 -0.415 RESID 63 (A): N 126.966 126.966 122.745 4.221 RESID 63 (A): HA 4.026 4.026 4.106 -0.080 RESID 63 (A): C 178.064 178.064 176.592 1.472 RESID 63 (A): CA 52.503 52.503 52.423 0.080 RESID 63 (A): CB 18.225 18.225 19.169 -0.944 RESID 63 (A): H 8.237 8.237 7.778 0.459 RESID 64 (A): N 123.432 123.432 120.333 3.099 RESID 64 (A): HA 4.015 4.015 4.060 -0.045 RESID 64 (A): C 178.995 178.995 176.708 2.287 RESID 64 (A): CA 54.421 54.421 52.232 2.189 RESID 64 (A): CB 18.003 18.003 18.714 -0.711 RESID 64 (A): H 8.421 8.421 8.141 0.280 RESID 65 (G): N 105.577 105.577 110.082 -4.505 RESID 65 (G): C 176.367 176.367 174.542 1.825 RESID 65 (G): CA 46.244 46.244 44.538 1.706 RESID 65 (G): H 8.448 8.448 7.722 0.726 RESID 66 (S): N 117.656 117.656 116.151 1.505 RESID 66 (S): HA 4.394 4.394 4.206 0.188 RESID 66 (S): C 176.329 176.329 176.609 -0.280 RESID 66 (S): CA 60.236 60.236 61.168 -0.932 RESID 66 (S): CB 62.476 62.476 63.089 -0.613 RESID 66 (S): H 7.899 7.899 8.674 -0.775 RESID 67 (L): N 122.743 122.743 122.801 -0.058 RESID 67 (L): HA 4.050 4.050 3.942 0.108 RESID 67 (L): C 178.442 178.442 178.333 0.109 RESID 67 (L): CA 57.520 57.520 57.667 -0.147 RESID 67 (L): CB 40.681 40.681 42.008 -1.327 RESID 67 (L): H 7.955 7.955 8.048 -0.093 RESID 68 (V): N 118.400 118.400 118.348 0.052 RESID 68 (V): HA 3.471 3.471 3.456 0.015 RESID 68 (V): C 177.297 177.297 177.226 0.071 RESID 68 (V): CA 66.670 66.670 66.954 -0.284 RESID 68 (V): CB 30.520 30.520 31.278 -0.758 RESID 68 (V): H 8.039 8.039 8.069 -0.030 RESID 69 (A): N 121.927 121.927 121.980 -0.053 RESID 69 (A): HA 4.205 4.205 3.980 0.225 RESID 69 (A): C 181.258 181.258 179.456 1.802 RESID 69 (A): CA 54.982 54.982 55.277 -0.295 RESID 69 (A): CB 17.414 17.414 18.227 -0.813 RESID 69 (A): H 7.631 7.631 7.981 -0.350 RESID 70 (I): N 119.782 119.782 116.928 2.854 RESID 70 (I): HA 3.796 3.796 3.884 -0.088 RESID 70 (I): C 178.253 178.253 177.524 0.729 RESID 70 (I): CA 64.352 64.352 63.779 0.573 RESID 70 (I): CB 37.073 37.073 37.872 -0.799 RESID 70 (I): H 7.841 7.841 7.667 0.174 RESID 71 (L): N 120.841 120.841 122.072 -1.231 RESID 71 (L): HA 3.937 3.937 3.754 0.183 RESID 71 (L): C 179.234 179.234 178.658 0.576 RESID 71 (L): CA 57.845 57.845 58.715 -0.870 RESID 71 (L): CB 40.019 40.019 41.749 -1.730 RESID 71 (L): H 8.190 8.190 8.217 -0.027 RESID 72 (Q): N 117.558 117.558 117.244 0.314 RESID 72 (Q): HA 3.969 3.969 3.939 0.030 RESID 72 (Q): C 178.530 178.530 178.702 -0.172 RESID 72 (Q): CA 58.819 58.819 59.002 -0.183 RESID 72 (Q): CB 27.280 27.280 28.738 -1.458 RESID 72 (Q): H 8.489 8.489 8.404 0.085 RESID 73 (S): N 116.103 116.103 115.726 0.377 RESID 73 (S): HA 4.233 4.233 4.135 0.098 RESID 73 (S): C 177.243 177.243 176.652 0.591 RESID 73 (S): CA 61.044 61.044 62.254 -1.210 RESID 73 (S): CB 62.257 62.257 63.271 -1.014 RESID 73 (S): H 7.855 7.855 8.158 -0.303 RESID 74 (V): N 120.362 120.362 118.822 1.540 RESID 74 (V): C 177.979 177.979 177.546 0.433 RESID 74 (V): CA 65.106 65.106 65.129 -0.023 RESID 74 (V): CB 30.741 30.741 30.632 0.109 RESID 74 (V): H 8.030 8.030 8.153 -0.123 RESID 75 (G): N 108.223 108.223 108.477 -0.254 RESID 75 (G): C 174.913 174.913 175.563 -0.650 RESID 75 (G): CA 46.777 46.777 46.983 -0.205 RESID 75 (G): H 8.369 8.369 7.875 0.494 RESID 76 (A): N 123.550 123.550 124.457 -0.907 RESID 76 (A): HA 4.094 4.094 4.087 0.007 RESID 76 (A): CA 54.598 54.598 54.872 -0.274 RESID 76 (A): CB 17.623 17.623 18.305 -0.683 RESID 76 (A): H 8.115 8.115 8.344 -0.229 RESID 77 (A): N 120.410 120.410 120.783 -0.373 RESID 77 (A): C 178.988 178.988 179.533 -0.545 RESID 77 (A): CA 54.836 54.836 55.355 -0.520 RESID 77 (A): CB 17.510 17.510 17.931 -0.421 RESID 77 (A): H 8.632 8.632 8.346 0.286 RESID 78 (G): N 105.706 105.706 107.255 -1.549 RESID 78 (G): C 175.939 175.939 176.133 -0.194 RESID 78 (G): CA 46.118 46.118 46.969 -0.851 RESID 78 (G): H 8.196 8.196 7.784 0.412 RESID 79 (L): N 124.128 124.128 121.539 2.589 RESID 79 (L): CA 57.402 57.402 57.816 -0.414 RESID 79 (L): CB 40.387 40.387 42.031 -1.644 RESID 79 (L): H 8.449 8.449 8.061 0.388 RESID 80 (S): N 116.251 116.251 114.843 1.408 RESID 80 (S): C 179.153 179.153 176.312 2.841 RESID 80 (S): CA 61.023 61.023 62.544 -1.521 RESID 80 (S): CB 62.255 62.255 63.011 -0.756 RESID 80 (S): H 8.120 8.120 8.161 -0.041 RESID 81 (V): N 119.310 119.310 121.619 -2.309 RESID 81 (V): C 177.652 177.652 177.660 -0.008 RESID 81 (V): CA 65.076 65.076 65.908 -0.832 RESID 81 (V): CB 31.330 31.330 31.630 -0.300 RESID 81 (V): H 7.955 7.955 7.998 -0.043 RESID 82 (T): N 115.535 115.535 116.486 -0.951 RESID 82 (T): C 176.571 176.571 176.455 0.116 RESID 82 (T): CA 66.434 66.434 67.328 -0.894 RESID 82 (T): CB 67.742 67.742 68.720 -0.978 RESID 82 (T): H 7.888 7.888 8.493 -0.605 RESID 83 (S): N 116.537 116.537 116.890 -0.353 RESID 83 (S): HA 4.040 4.040 3.936 0.104 RESID 83 (S): C 176.761 176.761 176.299 0.462 RESID 83 (S): CA 61.564 61.564 61.418 0.146 RESID 83 (S): CB 62.009 62.009 62.796 -0.787 RESID 83 (S): H 8.212 8.212 8.070 0.142 RESID 84 (K): N 122.353 122.353 120.966 1.387 RESID 84 (K): HA 4.119 4.119 3.964 0.155 RESID 84 (K): C 172.812 172.812 179.286 -6.474 RESID 84 (K): CA 58.435 58.435 59.449 -1.014 RESID 84 (K): CB 31.477 31.477 32.434 -0.957 RESID 84 (K): H 7.642 7.642 8.268 -0.626 RESID 85 (V): N 119.348 119.348 118.018 1.330 RESID 85 (V): C 177.948 177.948 176.956 0.992 RESID 85 (V): CA 65.389 65.389 65.819 -0.430 RESID 85 (V): CB 31.846 31.846 31.832 0.014 RESID 85 (V): H 8.414 8.414 7.714 0.700 RESID 86 (I): N 118.769 118.769 117.588 1.181 RESID 86 (I): C 177.972 177.972 176.611 1.361 RESID 86 (I): CA 63.837 63.837 63.117 0.720 RESID 86 (I): CB 36.632 36.632 38.768 -2.136 RESID 86 (I): H 8.169 8.169 7.554 0.615 RESID 87 (G): N 107.955 107.955 105.940 2.015 RESID 87 (G): C 176.571 176.571 174.132 2.439 RESID 87 (G): CA 46.511 46.511 44.582 1.929 RESID 87 (G): H 8.182 8.182 8.195 -0.013 RESID 88 (G): N 109.117 109.117 109.491 -0.374 RESID 88 (G): C 175.524 175.524 173.778 1.746 RESID 88 (G): CA 45.832 45.832 45.402 0.430 RESID 88 (G): H 7.953 7.953 7.718 0.235 RESID 89 (F): N 121.100 121.100 121.888 -0.788 RESID 89 (F): C 176.367 176.367 174.821 1.546 RESID 89 (F): CA 56.900 56.900 57.883 -0.983 RESID 89 (F): CB 38.832 38.832 39.538 -0.706 RESID 89 (F): H 8.000 8.000 8.426 -0.426 RESID 90 (A): N 122.834 122.834 127.686 -4.852 RESID 90 (A): C 178.348 178.348 176.892 1.456 RESID 90 (A): CA 55.277 55.277 51.996 3.281 RESID 90 (A): CB 17.414 17.414 20.107 -2.693 RESID 90 (A): H 8.322 8.322 8.344 -0.022 RESID 91 (G): N 106.688 106.688 111.275 -4.587 RESID 91 (G): C 175.878 175.878 174.870 1.008 RESID 91 (G): CA 45.626 45.626 45.722 -0.097 RESID 91 (G): H 8.000 8.000 8.573 -0.573 RESID 92 (T): N 115.689 115.689 113.529 2.160 RESID 92 (T): C 178.476 178.476 173.678 4.798 RESID 92 (T): CA 63.364 63.364 61.859 1.505 RESID 92 (T): CB 69.619 69.619 69.552 0.067 RESID 92 (T): H 7.754 7.754 8.007 -0.253 RESID 93 (A): N 124.835 124.835 122.761 2.074 RESID 93 (A): CA 54.311 54.311 52.688 1.623 RESID 93 (A): CB 17.679 17.679 19.024 -1.345 RESID 93 (A): H 7.919 7.919 8.024 -0.105 RESID 94 (L): N 117.445 117.445 120.236 -2.791 RESID 94 (L): CA 56.782 56.782 54.458 2.324 RESID 94 (L): CB 40.902 40.902 41.688 -0.786 RESID 94 (L): H 8.037 8.037 8.169 -0.132 RESID 95 (G): N 106.296 106.296 110.784 -4.488 RESID 95 (G): C 175.851 175.851 174.916 0.935 RESID 95 (G): CA 46.570 46.570 45.226 1.344 RESID 95 (G): H 7.900 7.900 8.417 -0.517 RESID 96 (A): N 123.872 123.872 122.827 1.045 RESID 96 (A): CA 54.126 54.126 51.358 2.768 RESID 96 (A): CB 17.587 17.587 18.245 -0.659 RESID 96 (A): H 7.804 7.804 8.086 -0.282 RESID 97 (W): N 120.348 120.348 120.608 -0.260 RESID 97 (W): C 176.857 176.857 174.419 2.438 RESID 97 (W): CA 56.900 56.900 57.360 -0.460 RESID 97 (W): H 8.385 8.385 7.768 0.617 RESID 98 (L): N 117.756 117.756 129.475 -11.719 RESID 98 (L): C 177.659 177.659 176.016 1.643 RESID 98 (L): CA 55.103 55.103 54.519 0.584 RESID 98 (L): CB 41.418 41.418 43.209 -1.791 RESID 98 (L): H 7.880 7.880 8.135 -0.255 RESID 99 (G): N 107.285 107.285 107.605 -0.320 RESID 99 (G): C 173.815 173.815 173.705 0.110 RESID 99 (G): CA 44.947 44.947 44.394 0.553 RESID 99 (G): H 7.694 7.694 7.611 0.083 RESID 100 (S): N 117.139 117.139 116.735 0.404 RESID 100 (S): C 172.179 172.179 173.109 -0.930 RESID 100 (S): CA 56.015 56.015 57.847 -1.832 RESID 100 (S): CB 62.771 62.771 63.320 -0.549 RESID 100 (S): H 8.030 8.030 8.363 -0.333 RESID 102 (P): C 177.073 177.073 176.795 0.278 RESID 102 (P): CA 62.199 62.199 62.584 -0.384 RESID 102 (P): CB 31.211 31.211 32.753 -1.542 RESID 103 (S): N 117.115 117.115 116.240 0.875 RESID 103 (S): C 173.898 173.898 174.704 -0.806 RESID 103 (S): CA 57.904 57.904 59.078 -1.174 RESID 103 (S): CB 63.360 63.360 63.737 -0.377 RESID 103 (S): H 8.345 8.345 8.634 -0.289 N HA C CA CB H RESID 3 (K): 1.348 -0.056 1.624 -0.991 -0.079 -0.641 RESID 4 (E): 0.226 -0.183 1.263 0.523 -2.062 -0.010 RESID 5 (S): 0.317 -0.580 1.055 -0.024 0.014 -0.104 RESID 6 (G): -0.831 ----- 1.379 0.473 ----- -0.405 RESID 7 (W): -1.127 -0.121 2.584 1.411 -1.617 0.093 RESID 8 (D): -1.351 -0.375 1.708 3.032 -2.235 0.353 RESID 9 (S): -2.056 -0.567 ----- 1.605 -2.184 -0.302 RESID 10 (G): 0.075 ----- -1.190 0.515 ----- 0.137 RESID 11 (R): -3.247 -0.373 -0.228 1.493 -1.424 -0.106 RESID 12 (A): -0.673 0.095 0.785 -0.372 -0.537 -0.302 RESID 13 (A): 0.839 0.134 -0.802 -0.138 -0.376 -0.343 RESID 14 (V): -1.505 -0.127 -0.713 0.741 -0.037 -0.278 RESID 15 (A): -0.640 0.012 0.985 -0.219 -0.577 0.427 RESID 16 (A): 1.848 -0.042 1.045 -0.153 -0.903 -0.017 RESID 17 (V): 2.864 -0.135 1.207 1.992 -0.849 0.531 RESID 18 (V): -0.095 ----- 0.627 1.270 -2.062 0.947 RESID 19 (G): -1.485 ----- 1.698 -0.509 ----- 0.078 RESID 20 (G): -2.337 ----- -0.806 1.888 ----- 0.367 RESID 21 (V): -1.563 ----- -0.834 -3.155 -0.727 -0.149 RESID 23 (A): 3.786 0.217 -0.216 -1.400 -1.509 -0.051 RESID 24 (V): 0.732 0.109 -0.446 -1.713 -0.157 0.115 RESID 25 (G): 0.891 ----- -0.376 -0.209 ----- 0.339 RESID 26 (T): -2.909 ----- 0.120 -0.623 -0.124 -0.237 RESID 27 (V): 0.981 0.012 0.681 -0.106 -1.075 -0.397 RESID 28 (L): -0.813 0.103 0.907 -0.988 -1.811 0.271 RESID 29 (V): 1.710 0.149 0.703 -0.428 -1.124 -0.027 RESID 30 (A): 1.666 0.195 1.638 -0.373 -0.568 -0.136 RESID 31 (L): -1.583 -0.030 0.060 -0.427 -0.975 0.267 RESID 32 (S): -0.015 -0.155 0.060 -0.532 -0.606 -0.246 RESID 33 (A): 0.852 -0.237 1.546 2.499 -0.000 -0.081 RESID 34 (M): -2.707 -0.034 -0.485 -1.164 -0.794 -0.321 RESID 35 (G): 2.434 ----- 0.899 0.265 ----- -0.381 RESID 36 (F): 0.407 -0.159 1.908 1.200 -1.071 0.353 RESID 37 (T): -3.385 0.130 1.037 0.799 -0.954 0.007 RESID 38 (S): 5.186 -0.520 1.542 0.704 -0.961 -0.306 RESID 39 (V): -0.784 0.125 -0.527 -0.915 -0.748 0.011 RESID 40 (G): 0.393 ----- -0.277 -0.869 ----- -0.384 RESID 41 (I): -0.336 0.162 0.833 -0.418 -0.613 -0.096 RESID 42 (A): 3.162 0.254 0.251 -0.713 -0.588 -0.214 RESID 43 (A): 0.105 -0.086 -0.956 0.183 -0.270 0.160 RESID 44 (S): -1.422 -0.244 -0.035 -0.599 -0.720 -0.006 RESID 45 (S): -0.217 -0.240 0.653 -1.256 -0.626 -0.254 RESID 46 (I): 1.411 0.149 0.323 -1.112 -0.997 -0.304 RESID 47 (A): 2.681 -0.054 0.629 -0.324 -0.773 0.699 RESID 48 (A): 2.170 0.032 ----- -0.109 -1.401 -0.040 RESID 49 (K): 5.340 -0.241 4.404 0.606 -3.727 -0.687 RESID 50 (M): 6.110 -0.533 3.816 1.746 -1.948 0.307 RESID 51 (M): -4.578 -0.150 2.465 1.185 0.093 0.021 RESID 52 (S): -3.504 -0.590 2.332 1.160 -1.859 -0.245 RESID 53 (T): -0.788 -0.315 0.491 1.967 -0.627 -0.706 RESID 54 (A): 3.935 0.090 2.113 1.392 0.152 0.048 RESID 55 (A): -2.165 -0.543 0.614 1.152 -1.344 -0.191 RESID 56 (I): -3.896 -0.078 0.529 -0.285 -0.202 -0.471 RESID 57 (A): 1.398 0.167 2.003 1.164 -0.536 -0.018 RESID 58 (N): -4.680 -0.116 0.809 0.339 -0.326 -0.133 RESID 59 (G): -3.101 ----- 0.774 0.933 ----- -0.485 RESID 60 (G): -1.592 ----- 0.032 0.596 ----- -0.052 RESID 61 (G): -2.183 ----- -0.087 0.997 ----- 0.080 RESID 62 (V): 4.075 0.204 -0.432 -1.960 0.040 -0.415 RESID 63 (A): 4.221 -0.080 1.472 0.080 -0.944 0.459 RESID 64 (A): 3.099 -0.045 2.287 2.189 -0.711 0.280 RESID 65 (G): -4.505 ----- 1.825 1.706 ----- 0.726 RESID 66 (S): 1.505 0.188 -0.280 -0.932 -0.613 -0.775 RESID 67 (L): -0.058 0.108 0.109 -0.147 -1.327 -0.093 RESID 68 (V): 0.052 0.015 0.071 -0.284 -0.758 -0.030 RESID 69 (A): -0.053 0.225 1.802 -0.295 -0.813 -0.350 RESID 70 (I): 2.854 -0.088 0.729 0.573 -0.799 0.174 RESID 71 (L): -1.231 0.183 0.576 -0.870 -1.730 -0.027 RESID 72 (Q): 0.314 0.030 -0.172 -0.183 -1.458 0.085 RESID 73 (S): 0.377 0.098 0.591 -1.210 -1.014 -0.303 RESID 74 (V): 1.540 ----- 0.433 -0.023 0.109 -0.123 RESID 75 (G): -0.254 ----- -0.650 -0.205 ----- 0.494 RESID 76 (A): -0.907 0.007 ----- -0.274 -0.683 -0.229 RESID 77 (A): -0.373 ----- -0.545 -0.520 -0.421 0.286 RESID 78 (G): -1.549 ----- -0.194 -0.851 ----- 0.412 RESID 79 (L): 2.589 ----- ----- -0.414 -1.644 0.388 RESID 80 (S): 1.408 ----- 2.841 -1.521 -0.756 -0.041 RESID 81 (V): -2.309 ----- -0.008 -0.832 -0.300 -0.043 RESID 82 (T): -0.951 ----- 0.116 -0.894 -0.978 -0.605 RESID 83 (S): -0.353 0.104 0.462 0.146 -0.787 0.142 RESID 84 (K): 1.387 0.155 -6.474 -1.014 -0.957 -0.626 RESID 85 (V): 1.330 ----- 0.992 -0.430 0.014 0.700 RESID 86 (I): 1.181 ----- 1.361 0.720 -2.136 0.615 RESID 87 (G): 2.015 ----- 2.439 1.929 ----- -0.013 RESID 88 (G): -0.374 ----- 1.746 0.430 ----- 0.235 RESID 89 (F): -0.788 ----- 1.546 -0.983 -0.706 -0.426 RESID 90 (A): -4.852 ----- 1.456 3.281 -2.693 -0.022 RESID 91 (G): -4.587 ----- 1.008 -0.097 ----- -0.573 RESID 92 (T): 2.160 ----- 4.798 1.505 0.067 -0.253 RESID 93 (A): 2.074 ----- ----- 1.623 -1.345 -0.105 RESID 94 (L): -2.791 ----- ----- 2.324 -0.786 -0.132 RESID 95 (G): -4.488 ----- 0.935 1.344 ----- -0.517 RESID 96 (A): 1.045 ----- ----- 2.768 -0.659 -0.282 RESID 97 (W): -0.260 ----- 2.438 -0.460 ----- 0.617 RESID 98 (L): -11.719 ----- 1.643 0.584 -1.791 -0.255 RESID 99 (G): -0.320 ----- 0.110 0.553 ----- 0.083 RESID 100 (S): 0.404 ----- -0.930 -1.832 -0.549 -0.333 RESID 102 (P): ----- ----- 0.278 -0.384 -1.542 ----- RESID 103 (S): 0.875 ----- -0.806 -1.174 -0.377 -0.289 DATA CS_STAT_INFO N RMS: 2.591 ppm Count: 99 Average Difference: 0.120 +/- 2.601 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 89 Average Difference: 0.000 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 1.547 ppm Count: 93 Average Difference: -0.721 +/- 1.376 ppm DATA CS_STAT_INFO CA RMS: 1.193 ppm Count: 100 Average Difference: -0.188 +/- 1.184 ppm DATA CS_STAT_INFO CB RMS: 1.161 ppm Count: 80 Average Difference: 0.919 +/- 0.715 ppm DATA CS_STAT_INFO HN RMS: 0.349 ppm Count: 99 Average Difference: 0.048 +/- 0.348 ppm