For BMRB entry 19427: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 5 (P): HA 4.401 4.401 4.361 0.040 RESID 5 (P): C 176.334 176.334 176.018 0.316 RESID 5 (P): CA 62.783 62.783 62.931 -0.148 RESID 5 (P): CB 32.354 32.354 32.476 -0.122 RESID 6 (K): N 121.980 121.980 120.163 1.817 RESID 6 (K): HA 4.374 4.374 4.396 -0.022 RESID 6 (K): C 175.715 175.715 176.540 -0.825 RESID 6 (K): CA 56.172 56.172 54.426 1.746 RESID 6 (K): CB 33.270 33.270 33.533 -0.263 RESID 6 (K): H 8.546 8.546 8.154 0.392 RESID 7 (L): N 125.018 125.018 123.888 1.130 RESID 7 (L): HA 4.523 4.523 4.386 0.137 RESID 7 (L): C 174.994 174.994 175.295 -0.301 RESID 7 (L): CA 54.050 54.050 54.300 -0.249 RESID 7 (L): CB 43.171 43.171 41.864 1.307 RESID 7 (L): H 8.620 8.620 8.436 0.184 RESID 8 (V): N 121.522 121.522 126.105 -4.583 RESID 8 (V): HA 4.547 4.547 4.641 -0.094 RESID 8 (V): C 175.042 175.042 175.063 -0.021 RESID 8 (V): CA 61.206 61.206 61.900 -0.694 RESID 8 (V): CB 34.596 34.596 32.214 2.382 RESID 8 (V): H 8.084 8.084 8.268 -0.184 RESID 9 (L): N 126.312 126.312 128.491 -2.179 RESID 9 (L): HA 4.940 4.940 5.156 -0.216 RESID 9 (L): C 175.831 175.831 175.921 -0.090 RESID 9 (L): CA 53.546 53.546 52.578 0.968 RESID 9 (L): CB 44.233 44.233 42.546 1.687 RESID 9 (L): H 9.137 9.137 9.266 -0.129 RESID 10 (D): N 123.236 123.236 124.191 -0.955 RESID 10 (D): HA 4.848 4.848 4.974 -0.126 RESID 10 (D): C 176.685 176.685 177.323 -0.638 RESID 10 (D): CA 53.593 53.593 54.076 -0.483 RESID 10 (D): CB 40.820 40.820 42.047 -1.227 RESID 10 (D): H 9.002 9.002 8.341 0.661 RESID 11 (L): N 124.059 124.059 126.448 -2.389 RESID 11 (L): HA 4.066 4.066 4.135 -0.069 RESID 11 (L): C 180.169 180.169 178.775 1.394 RESID 11 (L): CA 57.013 57.013 57.510 -0.497 RESID 11 (L): CB 40.850 40.850 42.138 -1.288 RESID 11 (L): H 8.273 8.273 9.157 -0.884 RESID 12 (E): N 121.967 121.967 119.348 2.619 RESID 12 (E): HA 4.174 4.174 4.073 0.101 RESID 12 (E): C 179.719 179.719 179.050 0.669 RESID 12 (E): CA 59.628 59.628 59.053 0.575 RESID 12 (E): CB 29.560 29.560 29.373 0.187 RESID 12 (E): H 8.273 8.273 8.067 0.206 RESID 13 (R): N 119.595 119.595 120.376 -0.781 RESID 13 (R): HA 4.172 4.172 4.119 0.053 RESID 13 (R): C 179.909 179.909 179.104 0.805 RESID 13 (R): CA 57.311 57.311 58.414 -1.103 RESID 13 (R): CB 29.555 29.555 29.905 -0.350 RESID 13 (R): H 8.081 8.081 8.942 -0.861 RESID 14 (L): N 120.325 120.325 120.171 0.154 RESID 14 (L): HA 3.947 3.947 4.135 -0.188 RESID 14 (L): C 177.166 177.166 178.534 -1.368 RESID 14 (L): CA 57.574 57.574 57.451 0.123 RESID 14 (L): CB 41.798 41.798 41.800 -0.002 RESID 14 (L): H 8.205 8.205 7.769 0.436 RESID 15 (A): N 117.835 117.835 119.456 -1.621 RESID 15 (A): HA 4.125 4.125 4.159 -0.034 RESID 15 (A): C 178.500 178.500 178.254 0.246 RESID 15 (A): CA 54.320 54.320 54.240 0.080 RESID 15 (A): CB 18.712 18.712 18.625 0.087 RESID 15 (A): H 7.265 7.265 7.587 -0.322 RESID 16 (T): N 105.967 105.967 112.695 -6.728 RESID 16 (T): HA 4.378 4.378 4.299 0.079 RESID 16 (T): C 174.639 174.639 174.269 0.370 RESID 16 (T): CA 61.642 61.642 63.139 -1.497 RESID 16 (T): CB 69.957 69.957 69.083 0.874 RESID 16 (T): H 7.530 7.530 7.488 0.042 RESID 17 (V): N 126.962 126.962 123.618 3.344 RESID 17 (V): HA 3.985 3.985 4.143 -0.158 RESID 17 (V): CA 60.535 60.535 59.300 1.236 RESID 17 (V): CB 32.388 32.388 32.135 0.253 RESID 17 (V): H 7.208 7.208 7.222 -0.014 RESID 18 (P): HA 4.268 4.268 4.276 -0.008 RESID 18 (P): C 178.094 178.094 177.265 0.829 RESID 18 (P): CA 63.848 63.848 62.923 0.925 RESID 18 (P): CB 32.711 32.711 32.372 0.339 RESID 19 (A): N 128.383 128.383 126.481 1.902 RESID 19 (A): HA 3.944 3.944 3.974 -0.030 RESID 19 (A): C 180.008 180.008 179.533 0.475 RESID 19 (A): CA 55.317 55.317 54.589 0.729 RESID 19 (A): CB 18.914 18.914 18.498 0.416 RESID 19 (A): H 8.872 8.872 8.483 0.389 RESID 20 (E): N 118.522 118.522 117.427 1.095 RESID 20 (E): HA 4.114 4.114 4.015 0.099 RESID 20 (E): C 177.573 177.573 177.725 -0.152 RESID 20 (E): CA 59.636 59.636 58.780 0.856 RESID 20 (E): CB 28.838 28.838 29.171 -0.333 RESID 20 (E): H 9.459 9.459 8.652 0.807 RESID 21 (K): N 115.147 115.147 115.146 0.001 RESID 21 (K): HA 4.652 4.652 4.344 0.308 RESID 21 (K): C 177.045 177.045 177.192 -0.147 RESID 21 (K): CA 56.987 56.987 56.470 0.517 RESID 21 (K): CB 33.952 33.952 34.486 -0.534 RESID 21 (K): H 7.441 7.441 7.461 -0.020 RESID 22 (A): N 119.898 119.898 121.836 -1.938 RESID 22 (A): HA 4.144 4.144 4.117 0.027 RESID 22 (A): C 177.520 177.520 179.079 -1.559 RESID 22 (A): CA 53.181 53.181 54.474 -1.293 RESID 22 (A): CB 20.231 20.231 18.436 1.795 RESID 22 (A): H 8.096 8.096 7.995 0.101 RESID 23 (G): N 107.148 107.148 107.929 -0.781 RESID 23 (G): CA 49.012 49.012 48.121 0.891 RESID 23 (G): H 8.484 8.484 7.866 0.618 RESID 24 (P): HA 4.174 4.174 4.319 -0.145 RESID 24 (P): C 179.318 179.318 178.351 0.967 RESID 24 (P): CA 65.953 65.953 65.737 0.216 RESID 24 (P): CB 31.371 31.371 31.543 -0.172 RESID 25 (L): N 118.416 118.416 118.927 -0.511 RESID 25 (L): HA 4.356 4.356 4.432 -0.076 RESID 25 (L): C 177.871 177.871 178.825 -0.954 RESID 25 (L): CA 57.935 57.935 57.412 0.523 RESID 25 (L): CB 42.350 42.350 41.784 0.566 RESID 25 (L): H 7.394 7.394 7.648 -0.254 RESID 26 (Q): N 119.819 119.819 118.959 0.860 RESID 26 (Q): HA 3.894 3.894 4.006 -0.112 RESID 26 (Q): C 179.865 179.865 178.868 0.997 RESID 26 (Q): CA 59.771 59.771 59.388 0.383 RESID 26 (Q): CB 27.554 27.554 28.383 -0.829 RESID 26 (Q): H 8.885 8.885 8.727 0.158 RESID 27 (R): N 119.761 119.761 119.596 0.165 RESID 27 (R): HA 4.141 4.141 4.207 -0.066 RESID 27 (R): C 178.950 178.950 178.381 0.569 RESID 27 (R): CA 59.636 59.636 57.849 1.787 RESID 27 (R): CB 30.416 30.416 29.712 0.704 RESID 27 (R): H 8.694 8.694 8.173 0.521 RESID 28 (Y): N 122.540 122.540 122.410 0.130 RESID 28 (Y): HA 4.171 4.171 4.064 0.107 RESID 28 (Y): C 177.843 177.843 177.239 0.604 RESID 28 (Y): CA 62.278 62.278 62.051 0.227 RESID 28 (Y): CB 39.713 39.713 38.314 1.399 RESID 28 (Y): H 8.211 8.211 8.478 -0.267 RESID 29 (A): N 120.477 120.477 120.234 0.243 RESID 29 (A): HA 3.762 3.762 3.913 -0.151 RESID 29 (A): C 178.739 178.739 178.771 -0.032 RESID 29 (A): CA 55.185 55.185 55.330 -0.145 RESID 29 (A): CB 17.929 17.929 18.156 -0.227 RESID 29 (A): H 9.065 9.065 8.834 0.231 RESID 30 (A): N 118.596 118.596 120.414 -1.818 RESID 30 (A): HA 4.287 4.287 4.057 0.230 RESID 30 (A): C 180.895 180.895 179.922 0.973 RESID 30 (A): CA 55.076 55.076 55.202 -0.126 RESID 30 (A): CB 18.086 18.086 18.202 -0.116 RESID 30 (A): H 7.741 7.741 7.896 -0.155 RESID 31 (T): N 116.024 116.024 116.953 -0.929 RESID 31 (T): HA 3.995 3.995 4.153 -0.158 RESID 31 (T): C 176.687 176.687 176.544 0.143 RESID 31 (T): CA 66.452 66.452 66.427 0.025 RESID 31 (T): CB 68.867 68.867 68.730 0.137 RESID 31 (T): H 7.914 7.914 7.968 -0.054 RESID 32 (I): N 121.094 121.094 122.299 -1.205 RESID 32 (I): HA 3.815 3.815 3.657 0.158 RESID 32 (I): C 178.583 178.583 178.143 0.440 RESID 32 (I): CA 64.153 64.153 64.048 0.105 RESID 32 (I): CB 36.940 36.940 36.529 0.411 RESID 32 (I): H 7.846 7.846 8.216 -0.370 RESID 33 (Q): N 119.832 119.832 118.796 1.036 RESID 33 (Q): HA 3.839 3.839 4.000 -0.161 RESID 33 (Q): C 178.264 178.264 178.886 -0.622 RESID 33 (Q): CA 59.858 59.858 58.592 1.266 RESID 33 (Q): CB 29.365 29.365 28.243 1.122 RESID 33 (Q): H 8.374 8.374 8.522 -0.148 RESID 34 (S): N 112.726 112.726 114.243 -1.517 RESID 34 (S): HA 4.333 4.333 4.165 0.168 RESID 34 (S): C 176.817 176.817 176.520 0.297 RESID 34 (S): CA 60.915 60.915 61.588 -0.673 RESID 34 (S): CB 63.235 63.235 62.902 0.333 RESID 34 (S): H 7.816 7.816 8.250 -0.434 RESID 35 (Q): N 120.724 120.724 119.145 1.579 RESID 35 (Q): HA 4.194 4.194 4.254 -0.060 RESID 35 (Q): C 177.930 177.930 177.891 0.039 RESID 35 (Q): CA 58.109 58.109 57.772 0.337 RESID 35 (Q): CB 29.188 29.188 28.769 0.419 RESID 35 (Q): H 8.034 8.034 7.743 0.291 RESID 36 (R): N 116.267 116.267 118.296 -2.029 RESID 36 (R): HA 4.398 4.398 4.373 0.025 RESID 36 (R): C 177.013 177.013 177.539 -0.526 RESID 36 (R): CA 56.424 56.424 56.128 0.296 RESID 36 (R): CB 31.418 31.418 31.017 0.401 RESID 36 (R): H 8.091 8.091 7.972 0.119 RESID 37 (G): N 109.299 109.299 107.602 1.697 RESID 37 (G): C 173.661 173.661 173.288 0.373 RESID 37 (G): CA 46.270 46.270 44.931 1.339 RESID 37 (G): H 7.972 7.972 8.401 -0.429 RESID 38 (D): N 119.246 119.246 118.305 0.941 RESID 38 (D): HA 4.715 4.715 4.432 0.283 RESID 38 (D): C 175.405 175.405 174.070 1.335 RESID 38 (D): CA 53.171 53.171 54.902 -1.731 RESID 38 (D): CB 41.640 41.640 40.666 0.974 RESID 38 (D): H 7.838 7.838 8.064 -0.226 RESID 39 (Y): N 121.210 121.210 125.230 -4.020 RESID 39 (Y): HA 4.527 4.527 4.702 -0.175 RESID 39 (Y): C 176.937 176.937 174.158 2.779 RESID 39 (Y): CA 58.128 58.128 57.794 0.334 RESID 39 (Y): CB 38.588 38.588 38.709 -0.121 RESID 39 (Y): H 8.202 8.202 8.275 -0.073 RESID 40 (N): N 120.622 120.622 119.037 1.585 RESID 40 (N): HA 4.619 4.619 4.865 -0.246 RESID 40 (N): C 175.853 175.853 176.747 -0.894 RESID 40 (N): CA 54.383 54.383 54.676 -0.293 RESID 40 (N): CB 39.506 39.506 39.911 -0.405 RESID 40 (N): H 8.393 8.393 8.737 -0.344 RESID 41 (G): N 107.971 107.971 109.477 -1.506 RESID 41 (G): C 173.926 173.926 174.912 -0.986 RESID 41 (G): CA 45.930 45.930 47.029 -1.099 RESID 41 (G): H 8.103 8.103 8.776 -0.673 RESID 42 (K): N 119.472 119.472 122.873 -3.401 RESID 42 (K): HA 4.489 4.489 4.312 0.177 RESID 42 (K): C 176.201 176.201 175.445 0.756 RESID 42 (K): CA 57.709 57.709 57.899 -0.190 RESID 42 (K): CB 34.345 34.345 33.931 0.414 RESID 42 (K): H 8.652 8.652 8.295 0.357 RESID 43 (V): N 112.852 112.852 113.439 -0.587 RESID 43 (V): HA 5.330 5.330 5.120 0.210 RESID 43 (V): C 174.906 174.906 174.655 0.251 RESID 43 (V): CA 59.264 59.264 59.210 0.054 RESID 43 (V): CB 35.953 35.953 34.303 1.650 RESID 43 (V): H 7.840 7.840 7.331 0.509 RESID 44 (L): N 123.642 123.642 126.052 -2.410 RESID 44 (L): HA 4.789 4.789 4.810 -0.021 RESID 44 (L): C 175.260 175.260 175.058 0.202 RESID 44 (L): CA 53.876 53.876 53.873 0.003 RESID 44 (L): CB 47.498 47.498 45.775 1.723 RESID 44 (L): H 8.610 8.610 9.200 -0.590 RESID 45 (S): N 124.267 124.267 121.186 3.081 RESID 45 (S): HA 5.052 5.052 5.413 -0.361 RESID 45 (S): C 174.246 174.246 174.659 -0.413 RESID 45 (S): CA 58.852 58.852 56.323 2.529 RESID 45 (S): CB 63.509 63.509 63.726 -0.217 RESID 45 (S): H 9.111 9.111 8.544 0.567 RESID 46 (I): N 118.924 118.924 122.670 -3.746 RESID 46 (I): HA 4.780 4.780 4.725 0.055 RESID 46 (I): C 174.199 174.199 174.280 -0.081 RESID 46 (I): CA 59.602 59.602 58.825 0.777 RESID 46 (I): CB 41.595 41.595 41.154 0.442 RESID 46 (I): H 8.542 8.542 9.096 -0.554 RESID 47 (R): N 119.572 119.572 119.445 0.127 RESID 47 (R): HA 4.865 4.865 4.600 0.265 RESID 47 (R): C 178.511 178.511 177.920 0.591 RESID 47 (R): CA 54.508 54.508 55.403 -0.895 RESID 47 (R): CB 33.318 33.318 31.837 1.482 RESID 47 (R): H 9.488 9.488 8.172 1.316 RESID 48 (Q): N 122.809 122.809 120.906 1.903 RESID 48 (Q): HA 3.818 3.818 4.039 -0.221 RESID 48 (Q): C 178.972 178.972 177.316 1.656 RESID 48 (Q): CA 60.527 60.527 59.072 1.455 RESID 48 (Q): CB 28.284 28.284 28.616 -0.332 RESID 48 (Q): H 9.350 9.350 8.900 0.450 RESID 49 (D): N 115.682 115.682 118.286 -2.604 RESID 49 (D): HA 4.360 4.360 4.518 -0.158 RESID 49 (D): C 178.758 178.758 178.290 0.468 RESID 49 (D): CA 57.357 57.357 56.753 0.604 RESID 49 (D): CB 40.483 40.483 40.516 -0.033 RESID 49 (D): H 8.855 8.855 8.270 0.585 RESID 50 (D): N 117.926 117.926 119.333 -1.407 RESID 50 (D): HA 4.612 4.612 4.489 0.123 RESID 50 (D): C 177.865 177.865 177.979 -0.114 RESID 50 (D): CA 58.075 58.075 56.074 2.002 RESID 50 (D): CB 41.639 41.639 40.739 0.900 RESID 50 (D): H 7.519 7.519 8.380 -0.861 RESID 51 (L): N 118.893 118.893 120.855 -1.962 RESID 51 (L): HA 3.912 3.912 4.059 -0.147 RESID 51 (L): C 178.254 178.254 177.880 0.374 RESID 51 (L): CA 58.129 58.129 57.387 0.742 RESID 51 (L): CB 41.397 41.397 42.028 -0.631 RESID 51 (L): H 7.444 7.444 7.508 -0.064 RESID 52 (R): N 117.366 117.366 116.926 0.440 RESID 52 (R): HA 3.910 3.910 3.951 -0.041 RESID 52 (R): C 178.886 178.886 178.094 0.792 RESID 52 (R): CA 60.285 60.285 59.223 1.062 RESID 52 (R): CB 29.818 29.818 30.026 -0.208 RESID 52 (R): H 7.757 7.757 7.587 0.170 RESID 53 (T): N 118.266 118.266 117.202 1.064 RESID 53 (T): HA 3.924 3.924 3.995 -0.071 RESID 53 (T): C 176.626 176.626 175.831 0.795 RESID 53 (T): CA 67.001 67.001 66.790 0.212 RESID 53 (T): CB 68.759 68.759 68.374 0.385 RESID 53 (T): H 7.973 7.973 7.543 0.430 RESID 54 (L): N 122.030 122.030 120.646 1.384 RESID 54 (L): HA 3.809 3.809 3.524 0.285 RESID 54 (L): C 177.755 177.755 177.765 -0.010 RESID 54 (L): CA 57.823 57.823 57.169 0.654 RESID 54 (L): CB 43.089 43.089 40.981 2.108 RESID 54 (L): H 8.355 8.355 7.388 0.967 RESID 55 (A): N 122.634 122.634 120.611 2.023 RESID 55 (A): HA 3.892 3.892 3.953 -0.061 RESID 55 (A): C 179.192 179.192 179.018 0.174 RESID 55 (A): CA 56.505 56.505 55.014 1.491 RESID 55 (A): CB 17.164 17.164 17.949 -0.785 RESID 55 (A): H 8.195 8.195 7.477 0.718 RESID 56 (V): N 118.079 118.079 117.956 0.123 RESID 56 (V): HA 3.861 3.861 3.656 0.205 RESID 56 (V): C 180.389 180.389 177.674 2.715 RESID 56 (V): CA 66.587 66.587 65.648 0.939 RESID 56 (V): CB 31.693 31.693 31.913 -0.220 RESID 56 (V): H 7.402 7.402 7.169 0.233 RESID 57 (I): N 122.536 122.536 118.743 3.793 RESID 57 (I): HA 3.604 3.604 3.629 -0.025 RESID 57 (I): C 177.942 177.942 177.686 0.256 RESID 57 (I): CA 65.843 65.843 64.556 1.287 RESID 57 (I): CB 38.386 38.386 37.954 0.432 RESID 57 (I): H 7.893 7.893 7.273 0.620 RESID 58 (Y): N 117.060 117.060 116.172 0.888 RESID 58 (Y): HA 4.131 4.131 4.546 -0.415 RESID 58 (Y): C 174.728 174.728 175.662 -0.934 RESID 58 (Y): CA 60.764 60.764 56.396 4.368 RESID 58 (Y): CB 39.027 39.027 38.159 0.868 RESID 58 (Y): H 8.319 8.319 7.528 0.791 RESID 59 (D): N 122.545 122.545 119.051 3.494 RESID 59 (D): HA 4.350 4.350 4.347 0.003 RESID 59 (D): C 174.853 174.853 174.832 0.021 RESID 59 (D): CA 55.113 55.113 55.071 0.042 RESID 59 (D): CB 39.812 39.812 39.556 0.256 RESID 59 (D): H 8.177 8.177 7.776 0.401 RESID 60 (Q): N 116.007 116.007 118.832 -2.825 RESID 60 (Q): HA 4.730 4.730 4.648 0.082 RESID 60 (Q): C 174.853 174.853 174.776 0.077 RESID 60 (Q): CA 53.513 53.513 53.666 -0.152 RESID 60 (Q): CB 34.384 34.384 32.104 2.280 RESID 60 (Q): H 8.424 8.424 8.306 0.118 RESID 61 (S): N 116.009 116.009 117.883 -1.874 RESID 61 (S): HA 4.783 4.783 4.689 0.094 RESID 61 (S): CA 56.443 56.443 56.912 -0.469 RESID 61 (S): CB 62.811 62.811 62.788 0.023 RESID 61 (S): H 8.424 8.424 8.486 -0.062 RESID 62 (P): HA 4.036 4.036 4.105 -0.069 RESID 62 (P): C 179.161 179.161 178.819 0.342 RESID 62 (P): CA 66.496 66.496 65.927 0.569 RESID 62 (P): CB 31.780 31.780 31.747 0.034 RESID 63 (S): N 114.103 114.103 113.258 0.845 RESID 63 (S): HA 4.838 4.838 4.100 0.738 RESID 63 (S): C 176.141 176.141 176.754 -0.613 RESID 63 (S): CB 62.293 62.293 62.431 -0.138 RESID 63 (S): H 8.596 8.596 8.413 0.183 RESID 64 (V): N 125.461 125.461 122.264 3.197 RESID 64 (V): HA 3.561 3.561 3.694 -0.133 RESID 64 (V): C 178.754 178.754 177.777 0.977 RESID 64 (V): CA 66.432 66.432 65.514 0.918 RESID 64 (V): CB 32.017 32.017 31.532 0.485 RESID 64 (V): H 7.381 7.381 7.348 0.033 RESID 65 (L): N 121.843 121.843 121.253 0.590 RESID 65 (L): HA 3.899 3.899 3.968 -0.069 RESID 65 (L): C 178.836 178.836 178.646 0.190 RESID 65 (L): CA 57.312 57.312 58.595 -1.283 RESID 65 (L): CB 41.255 41.255 41.152 0.103 RESID 65 (L): H 8.437 8.437 8.712 -0.275 RESID 66 (T): N 115.794 115.794 115.439 0.355 RESID 66 (T): HA 3.321 3.321 3.826 -0.505 RESID 66 (T): C 175.591 175.591 176.634 -1.043 RESID 66 (T): CA 69.056 69.056 67.159 1.897 RESID 66 (T): CB 67.992 67.992 68.510 -0.518 RESID 66 (T): H 8.079 8.079 8.393 -0.314 RESID 67 (E): N 118.543 118.543 120.392 -1.849 RESID 67 (E): HA 3.841 3.841 3.963 -0.122 RESID 67 (E): C 179.342 179.342 178.947 0.395 RESID 67 (E): CA 59.225 59.225 59.279 -0.054 RESID 67 (E): CB 28.921 28.921 29.036 -0.115 RESID 67 (E): H 7.594 7.594 7.633 -0.039 RESID 68 (Q): N 120.882 120.882 119.303 1.579 RESID 68 (Q): HA 3.700 3.700 3.567 0.133 RESID 68 (Q): C 177.403 177.403 177.768 -0.365 RESID 68 (Q): CA 58.394 58.394 57.967 0.427 RESID 68 (Q): CB 28.374 28.374 27.658 0.716 RESID 68 (Q): H 7.847 7.847 7.805 0.042 RESID 69 (L): N 118.421 118.421 119.269 -0.848 RESID 69 (L): HA 3.473 3.473 3.728 -0.255 RESID 69 (L): C 180.177 180.177 179.063 1.114 RESID 69 (L): CA 58.413 58.413 57.404 1.009 RESID 69 (L): CB 40.971 40.971 40.802 0.169 RESID 69 (L): H 7.986 7.986 7.162 0.824 RESID 70 (I): N 121.346 121.346 118.986 2.360 RESID 70 (I): HA 4.160 4.160 4.031 0.129 RESID 70 (I): C 180.910 180.910 179.003 1.907 RESID 70 (I): CA 65.050 65.050 64.785 0.265 RESID 70 (I): CB 38.345 38.345 37.816 0.529 RESID 70 (I): H 8.262 8.262 7.468 0.794 RESID 71 (S): N 120.236 120.236 114.959 5.277 RESID 71 (S): HA 4.273 4.273 4.148 0.125 RESID 71 (S): C 177.045 177.045 176.441 0.604 RESID 71 (S): CA 62.544 62.544 61.205 1.339 RESID 71 (S): CB 62.839 62.839 63.337 -0.498 RESID 71 (S): H 8.388 8.388 7.857 0.531 RESID 72 (W): N 119.364 119.364 119.500 -0.136 RESID 72 (W): HA 4.926 4.926 4.677 0.249 RESID 72 (W): C 176.839 176.839 176.423 0.416 RESID 72 (W): CA 55.764 55.764 57.371 -1.607 RESID 72 (W): CB 31.264 31.264 29.142 2.122 RESID 72 (W): H 8.066 8.066 7.784 0.282 RESID 73 (G): N 106.514 106.514 105.549 0.965 RESID 73 (G): C 174.697 174.697 174.733 -0.036 RESID 73 (G): CA 45.403 45.403 45.537 -0.134 RESID 73 (G): H 8.242 8.242 7.295 0.947 RESID 74 (V): N 114.793 114.793 118.678 -3.885 RESID 74 (V): HA 4.197 4.197 4.023 0.174 RESID 74 (V): C 174.015 174.015 174.878 -0.863 RESID 74 (V): CA 63.113 63.113 63.796 -0.683 RESID 74 (V): CB 32.849 32.849 32.608 0.241 RESID 74 (V): H 7.834 7.834 8.238 -0.404 RESID 75 (L): N 118.357 118.357 118.924 -0.567 RESID 75 (L): HA 4.911 4.911 4.753 0.158 RESID 75 (L): C 175.022 175.022 174.551 0.471 RESID 75 (L): CA 52.632 52.632 53.139 -0.507 RESID 75 (L): CB 47.158 47.158 45.917 1.240 RESID 75 (L): H 6.898 6.898 7.662 -0.764 RESID 76 (D): N 122.400 122.400 123.026 -0.626 RESID 76 (D): HA 4.603 4.603 4.870 -0.267 RESID 76 (D): C 176.384 176.384 176.812 -0.428 RESID 76 (D): CA 54.383 54.383 54.282 0.101 RESID 76 (D): CB 43.227 43.227 43.648 -0.421 RESID 76 (D): H 8.412 8.412 8.822 -0.410 RESID 77 (A): N 123.828 123.828 124.691 -0.863 RESID 77 (A): HA 4.054 4.054 4.078 -0.024 RESID 77 (A): C 179.068 179.068 178.883 0.185 RESID 77 (A): CA 54.731 54.731 54.397 0.334 RESID 77 (A): CB 18.749 18.749 18.712 0.037 RESID 77 (A): H 8.601 8.601 8.656 -0.055 RESID 78 (D): N 118.882 118.882 119.432 -0.550 RESID 78 (D): HA 4.513 4.513 4.410 0.103 RESID 78 (D): C 174.868 174.868 177.380 -2.512 RESID 78 (D): CA 56.278 56.278 56.288 -0.010 RESID 78 (D): CB 40.908 40.908 40.637 0.271 RESID 78 (D): H 8.791 8.791 8.594 0.197 RESID 79 (A): N 121.027 121.027 121.668 -0.641 RESID 79 (A): HA 4.001 4.001 4.075 -0.074 RESID 79 (A): C 178.803 178.803 179.519 -0.716 RESID 79 (A): CA 54.391 54.391 54.404 -0.013 RESID 79 (A): CB 19.920 19.920 18.703 1.217 RESID 79 (A): H 8.287 8.287 7.467 0.820 RESID 80 (R): N 115.805 115.805 118.768 -2.963 RESID 80 (R): HA 3.924 3.924 3.946 -0.022 RESID 80 (R): C 178.254 178.254 178.122 0.132 RESID 80 (R): CA 59.229 59.229 59.538 -0.309 RESID 80 (R): CB 30.257 30.257 29.904 0.353 RESID 80 (R): H 7.689 7.689 7.773 -0.084 RESID 81 (R): N 117.554 117.554 117.714 -0.160 RESID 81 (R): HA 4.206 4.206 4.134 0.072 RESID 81 (R): C 177.214 177.214 177.007 0.207 RESID 81 (R): CA 57.693 57.693 58.203 -0.510 RESID 81 (R): CB 30.242 30.242 29.570 0.672 RESID 81 (R): H 7.782 7.782 7.611 0.171 RESID 82 (A): N 121.590 121.590 121.162 0.428 RESID 82 (A): HA 4.279 4.279 4.334 -0.055 RESID 82 (A): C 177.798 177.798 178.652 -0.854 RESID 82 (A): CA 53.255 53.255 53.643 -0.388 RESID 82 (A): CB 19.563 19.563 19.372 0.191 RESID 82 (A): H 7.875 7.875 7.766 0.109 RESID 83 (V): N 114.483 114.483 118.434 -3.951 RESID 83 (V): HA 4.141 4.141 3.823 0.318 RESID 83 (V): C 175.572 175.572 176.703 -1.131 RESID 83 (V): CA 62.041 62.041 64.650 -2.608 RESID 83 (V): CB 32.781 32.781 32.013 0.768 RESID 83 (V): H 7.503 7.503 7.188 0.315 RESID 84 (A): N 125.870 125.870 122.210 3.660 RESID 84 (A): HA 4.321 4.321 4.179 0.142 RESID 84 (A): C 177.696 177.696 176.592 1.104 RESID 84 (A): CA 52.771 52.771 52.645 0.126 RESID 84 (A): CB 19.512 19.512 19.040 0.472 RESID 84 (A): H 7.876 7.876 7.704 0.172 RESID 85 (S): N 114.965 114.965 117.962 -2.997 RESID 85 (S): HA 4.396 4.396 4.373 0.023 RESID 85 (S): CA 58.393 58.393 59.673 -1.280 RESID 85 (S): CB 63.915 63.915 63.770 0.145 RESID 85 (S): H 8.521 8.521 8.683 -0.162 RESID 86 (H): HA 4.666 4.666 4.759 -0.093 RESID 86 (H): C 174.868 174.868 172.870 1.998 RESID 86 (H): CA 56.321 56.321 54.044 2.277 RESID 86 (H): CB 30.312 30.312 31.834 -1.522 RESID 87 (D): N 121.205 121.205 122.641 -1.436 RESID 87 (D): HA 4.603 4.603 4.518 0.085 RESID 87 (D): C 175.917 175.917 176.549 -0.632 RESID 87 (D): CA 54.577 54.577 54.296 0.281 RESID 87 (D): CB 41.256 41.256 41.486 -0.230 RESID 87 (D): H 8.326 8.326 8.506 -0.180 RESID 88 (E): N 121.167 121.167 119.603 1.564 RESID 88 (E): HA 4.317 4.317 3.869 0.448 RESID 88 (E): C 175.455 175.455 175.635 -0.180 RESID 88 (E): CA 56.372 56.372 57.791 -1.419 RESID 88 (E): CB 30.373 30.373 28.522 1.851 RESID 88 (E): H 8.352 8.352 8.601 -0.249 N HA C CA CB H RESID 6 (K): 1.817 -0.022 -0.825 1.746 -0.263 0.392 RESID 7 (L): 1.130 0.137 -0.301 -0.249 1.307 0.184 RESID 8 (V): -4.583 -0.094 -0.021 -0.694 2.382 -0.184 RESID 9 (L): -2.179 -0.216 -0.090 0.968 1.687 -0.129 RESID 10 (D): -0.955 -0.126 -0.638 -0.483 -1.227 0.661 RESID 11 (L): -2.389 -0.069 1.394 -0.497 -1.288 -0.884 RESID 12 (E): 2.619 0.101 0.669 0.575 0.187 0.206 RESID 13 (R): -0.781 0.053 0.805 -1.103 -0.350 -0.861 RESID 14 (L): 0.154 -0.188 -1.368 0.123 -0.002 0.436 RESID 15 (A): -1.621 -0.034 0.246 0.080 0.087 -0.322 RESID 16 (T): -6.728 0.079 0.370 -1.497 0.874 0.042 RESID 17 (V): 3.344 -0.158 ----- 1.236 0.253 -0.014 RESID 18 (P): ----- -0.008 0.829 0.925 0.339 ----- RESID 19 (A): 1.902 -0.030 0.475 0.729 0.416 0.389 RESID 20 (E): 1.095 0.099 -0.152 0.856 -0.333 0.807 RESID 21 (K): 0.001 0.308 -0.147 0.517 -0.534 -0.020 RESID 22 (A): -1.938 0.027 -1.559 -1.293 1.795 0.101 RESID 23 (G): -0.781 ----- ----- 0.891 ----- 0.618 RESID 24 (P): ----- -0.145 0.967 0.216 -0.172 ----- RESID 25 (L): -0.511 -0.076 -0.954 0.523 0.566 -0.254 RESID 26 (Q): 0.860 -0.112 0.997 0.383 -0.829 0.158 RESID 27 (R): 0.165 -0.066 0.569 1.787 0.704 0.521 RESID 28 (Y): 0.130 0.107 0.604 0.227 1.399 -0.267 RESID 29 (A): 0.243 -0.151 -0.032 -0.145 -0.227 0.231 RESID 30 (A): -1.818 0.230 0.973 -0.126 -0.116 -0.155 RESID 31 (T): -0.929 -0.158 0.143 0.025 0.137 -0.054 RESID 32 (I): -1.205 0.158 0.440 0.105 0.411 -0.370 RESID 33 (Q): 1.036 -0.161 -0.622 1.266 1.122 -0.148 RESID 34 (S): -1.517 0.168 0.297 -0.673 0.333 -0.434 RESID 35 (Q): 1.579 -0.060 0.039 0.337 0.419 0.291 RESID 36 (R): -2.029 0.025 -0.526 0.296 0.401 0.119 RESID 37 (G): 1.697 ----- 0.373 1.339 ----- -0.429 RESID 38 (D): 0.941 0.283 1.335 -1.731 0.974 -0.226 RESID 39 (Y): -4.020 -0.175 2.779 0.334 -0.121 -0.073 RESID 40 (N): 1.585 -0.246 -0.894 -0.293 -0.405 -0.344 RESID 41 (G): -1.506 ----- -0.986 -1.099 ----- -0.673 RESID 42 (K): -3.401 0.177 0.756 -0.190 0.414 0.357 RESID 43 (V): -0.587 0.210 0.251 0.054 1.650 0.509 RESID 44 (L): -2.410 -0.021 0.202 0.003 1.723 -0.590 RESID 45 (S): 3.081 -0.361 -0.413 2.529 -0.217 0.567 RESID 46 (I): -3.746 0.055 -0.081 0.777 0.442 -0.554 RESID 47 (R): 0.127 0.265 0.591 -0.895 1.482 1.316 RESID 48 (Q): 1.903 -0.221 1.656 1.455 -0.332 0.450 RESID 49 (D): -2.604 -0.158 0.468 0.604 -0.033 0.585 RESID 50 (D): -1.407 0.123 -0.114 2.002 0.900 -0.861 RESID 51 (L): -1.962 -0.147 0.374 0.742 -0.631 -0.064 RESID 52 (R): 0.440 -0.041 0.792 1.062 -0.208 0.170 RESID 53 (T): 1.064 -0.071 0.795 0.212 0.385 0.430 RESID 54 (L): 1.384 0.285 -0.010 0.654 2.108 0.967 RESID 55 (A): 2.023 -0.061 0.174 1.491 -0.785 0.718 RESID 56 (V): 0.123 0.205 2.715 0.939 -0.220 0.233 RESID 57 (I): 3.793 -0.025 0.256 1.287 0.432 0.620 RESID 58 (Y): 0.888 -0.415 -0.934 4.368 0.868 0.791 RESID 59 (D): 3.494 0.003 0.021 0.042 0.256 0.401 RESID 60 (Q): -2.825 0.082 0.077 -0.152 2.280 0.118 RESID 61 (S): -1.874 0.094 ----- -0.469 0.023 -0.062 RESID 62 (P): ----- -0.069 0.342 0.569 0.034 ----- RESID 63 (S): 0.845 0.738 -0.613 ----- -0.138 0.183 RESID 64 (V): 3.197 -0.133 0.977 0.918 0.485 0.033 RESID 65 (L): 0.590 -0.069 0.190 -1.283 0.103 -0.275 RESID 66 (T): 0.355 -0.505 -1.043 1.897 -0.518 -0.314 RESID 67 (E): -1.849 -0.122 0.395 -0.054 -0.115 -0.039 RESID 68 (Q): 1.579 0.133 -0.365 0.427 0.716 0.042 RESID 69 (L): -0.848 -0.255 1.114 1.009 0.169 0.824 RESID 70 (I): 2.360 0.129 1.907 0.265 0.529 0.794 RESID 71 (S): 5.277 0.125 0.604 1.339 -0.498 0.531 RESID 72 (W): -0.136 0.249 0.416 -1.607 2.122 0.282 RESID 73 (G): 0.965 ----- -0.036 -0.134 ----- 0.947 RESID 74 (V): -3.885 0.174 -0.863 -0.683 0.241 -0.404 RESID 75 (L): -0.567 0.158 0.471 -0.507 1.240 -0.764 RESID 76 (D): -0.626 -0.267 -0.428 0.101 -0.421 -0.410 RESID 77 (A): -0.863 -0.024 0.185 0.334 0.037 -0.055 RESID 78 (D): -0.550 0.103 -2.512 -0.010 0.271 0.197 RESID 79 (A): -0.641 -0.074 -0.716 -0.013 1.217 0.820 RESID 80 (R): -2.963 -0.022 0.132 -0.309 0.353 -0.084 RESID 81 (R): -0.160 0.072 0.207 -0.510 0.672 0.171 RESID 82 (A): 0.428 -0.055 -0.854 -0.388 0.191 0.109 RESID 83 (V): -3.951 0.318 -1.131 -2.608 0.768 0.315 RESID 84 (A): 3.660 0.142 1.104 0.126 0.472 0.172 RESID 85 (S): -2.997 0.023 ----- -1.280 0.145 -0.162 RESID 86 (H): ----- -0.093 1.998 2.277 -1.522 ----- RESID 87 (D): -1.436 0.085 -0.632 0.281 -0.230 -0.180 RESID 88 (E): 1.564 0.448 -0.180 -1.419 1.851 -0.249 DATA CS_STAT_INFO N RMS: 2.190 ppm Count: 79 Average Difference: 0.232 +/- 2.192 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 88 Average Difference: -0.043 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.898 ppm Count: 80 Average Difference: -0.172 +/- 0.887 ppm DATA CS_STAT_INFO CA RMS: 1.082 ppm Count: 83 Average Difference: -0.249 +/- 1.059 ppm DATA CS_STAT_INFO CB RMS: 0.886 ppm Count: 80 Average Difference: -0.356 +/- 0.816 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 79 Average Difference: -0.100 +/- 0.463 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 5 (P): HA 4.401 4.401 4.379 0.022 RESID 5 (P): C 176.334 176.334 176.557 -0.223 RESID 5 (P): CA 62.783 62.783 63.339 -0.556 RESID 5 (P): CB 32.354 32.354 31.655 0.699 RESID 6 (K): N 121.980 121.980 126.682 -4.702 RESID 6 (K): HA 4.374 4.374 4.450 -0.076 RESID 6 (K): C 175.715 175.715 175.691 0.024 RESID 6 (K): CA 56.172 56.172 55.400 0.772 RESID 6 (K): CB 33.270 33.270 34.029 -0.759 RESID 6 (K): H 8.546 8.546 8.245 0.301 RESID 7 (L): N 125.018 125.018 128.140 -3.122 RESID 7 (L): HA 4.523 4.523 4.516 0.007 RESID 7 (L): C 174.994 174.994 175.534 -0.540 RESID 7 (L): CA 54.050 54.050 53.287 0.763 RESID 7 (L): CB 43.171 43.171 41.397 1.774 RESID 7 (L): H 8.620 8.620 8.968 -0.348 RESID 8 (V): N 121.522 121.522 125.754 -4.232 RESID 8 (V): HA 4.547 4.547 4.593 -0.046 RESID 8 (V): C 175.042 175.042 174.957 0.085 RESID 8 (V): CA 61.206 61.206 61.569 -0.363 RESID 8 (V): CB 34.596 34.596 32.261 2.335 RESID 8 (V): H 8.084 8.084 8.461 -0.377 RESID 9 (L): N 126.312 126.312 129.772 -3.460 RESID 9 (L): HA 4.940 4.940 4.922 0.018 RESID 9 (L): C 175.831 175.831 174.883 0.948 RESID 9 (L): CA 53.546 53.546 52.962 0.584 RESID 9 (L): CB 44.233 44.233 44.506 -0.273 RESID 9 (L): H 9.137 9.137 9.204 -0.067 RESID 10 (D): N 123.236 123.236 128.016 -4.780 RESID 10 (D): HA 4.848 4.848 4.670 0.178 RESID 10 (D): C 176.685 176.685 176.549 0.136 RESID 10 (D): CA 53.593 53.593 54.646 -1.053 RESID 10 (D): CB 40.820 40.820 41.556 -0.736 RESID 10 (D): H 9.002 9.002 8.955 0.047 RESID 11 (L): N 124.059 124.059 125.910 -1.851 RESID 11 (L): HA 4.066 4.066 4.168 -0.102 RESID 11 (L): C 180.169 180.169 178.563 1.606 RESID 11 (L): CA 57.013 57.013 56.968 0.045 RESID 11 (L): CB 40.850 40.850 42.225 -1.375 RESID 11 (L): H 8.273 8.273 8.322 -0.049 RESID 12 (E): N 121.967 121.967 119.222 2.745 RESID 12 (E): HA 4.174 4.174 4.090 0.084 RESID 12 (E): C 179.719 179.719 178.795 0.924 RESID 12 (E): CA 59.628 59.628 59.158 0.469 RESID 12 (E): CB 29.560 29.560 29.725 -0.165 RESID 12 (E): H 8.273 8.273 7.826 0.447 RESID 13 (R): N 119.595 119.595 120.796 -1.201 RESID 13 (R): HA 4.172 4.172 4.199 -0.027 RESID 13 (R): C 179.909 179.909 178.972 0.937 RESID 13 (R): CA 57.311 57.311 57.795 -0.484 RESID 13 (R): CB 29.555 29.555 29.833 -0.278 RESID 13 (R): H 8.081 8.081 9.269 -1.188 RESID 14 (L): N 120.325 120.325 119.842 0.483 RESID 14 (L): HA 3.947 3.947 4.185 -0.238 RESID 14 (L): C 177.166 177.166 178.333 -1.167 RESID 14 (L): CA 57.574 57.574 57.748 -0.174 RESID 14 (L): CB 41.798 41.798 41.672 0.126 RESID 14 (L): H 8.205 8.205 7.855 0.350 RESID 15 (A): N 117.835 117.835 119.478 -1.643 RESID 15 (A): HA 4.125 4.125 4.199 -0.074 RESID 15 (A): C 178.500 178.500 178.173 0.327 RESID 15 (A): CA 54.320 54.320 54.520 -0.200 RESID 15 (A): CB 18.712 18.712 18.682 0.030 RESID 15 (A): H 7.265 7.265 7.327 -0.062 RESID 16 (T): N 105.967 105.967 109.459 -3.492 RESID 16 (T): HA 4.378 4.378 4.217 0.161 RESID 16 (T): C 174.639 174.639 174.460 0.179 RESID 16 (T): CA 61.642 61.642 62.008 -0.366 RESID 16 (T): CB 69.957 69.957 68.881 1.076 RESID 16 (T): H 7.530 7.530 7.433 0.097 RESID 17 (V): N 126.962 126.962 124.800 2.162 RESID 17 (V): HA 3.985 3.985 4.063 -0.078 RESID 17 (V): CA 60.535 60.535 59.692 0.843 RESID 17 (V): CB 32.388 32.388 31.763 0.625 RESID 17 (V): H 7.208 7.208 7.130 0.078 RESID 18 (P): HA 4.268 4.268 4.215 0.053 RESID 18 (P): C 178.094 178.094 177.463 0.631 RESID 18 (P): CA 63.848 63.848 63.211 0.637 RESID 18 (P): CB 32.711 32.711 32.382 0.329 RESID 19 (A): N 128.383 128.383 127.893 0.490 RESID 19 (A): HA 3.944 3.944 3.928 0.016 RESID 19 (A): C 180.008 180.008 179.673 0.335 RESID 19 (A): CA 55.317 55.317 54.876 0.441 RESID 19 (A): CB 18.914 18.914 18.613 0.301 RESID 19 (A): H 8.872 8.872 8.559 0.313 RESID 20 (E): N 118.522 118.522 117.695 0.827 RESID 20 (E): HA 4.114 4.114 4.002 0.112 RESID 20 (E): C 177.573 177.573 178.045 -0.472 RESID 20 (E): CA 59.636 59.636 58.851 0.785 RESID 20 (E): CB 28.838 28.838 29.348 -0.510 RESID 20 (E): H 9.459 9.459 8.798 0.661 RESID 21 (K): N 115.147 115.147 117.004 -1.857 RESID 21 (K): HA 4.652 4.652 4.241 0.411 RESID 21 (K): C 177.045 177.045 177.592 -0.547 RESID 21 (K): CA 56.987 56.987 57.847 -0.860 RESID 21 (K): CB 33.952 33.952 33.561 0.391 RESID 21 (K): H 7.441 7.441 7.669 -0.228 RESID 22 (A): N 119.898 119.898 120.270 -0.372 RESID 22 (A): HA 4.144 4.144 4.617 -0.473 RESID 22 (A): C 177.520 177.520 178.740 -1.220 RESID 22 (A): CA 53.181 53.181 51.795 1.386 RESID 22 (A): CB 20.231 20.231 19.032 1.198 RESID 22 (A): H 8.096 8.096 8.131 -0.035 RESID 23 (G): N 107.148 107.148 109.263 -2.115 RESID 23 (G): CA 49.012 49.012 47.995 1.017 RESID 23 (G): H 8.484 8.484 7.968 0.516 RESID 24 (P): HA 4.174 4.174 4.443 -0.269 RESID 24 (P): C 179.318 179.318 177.799 1.519 RESID 24 (P): CA 65.953 65.953 64.944 1.010 RESID 24 (P): CB 31.371 31.371 31.447 -0.076 RESID 25 (L): N 118.416 118.416 119.976 -1.560 RESID 25 (L): HA 4.356 4.356 4.616 -0.260 RESID 25 (L): C 177.871 177.871 178.699 -0.828 RESID 25 (L): CA 57.935 57.935 56.956 0.979 RESID 25 (L): CB 42.350 42.350 41.660 0.689 RESID 25 (L): H 7.394 7.394 7.696 -0.302 RESID 26 (Q): N 119.819 119.819 118.625 1.194 RESID 26 (Q): HA 3.894 3.894 3.984 -0.090 RESID 26 (Q): C 179.865 179.865 178.672 1.193 RESID 26 (Q): CA 59.771 59.771 59.466 0.305 RESID 26 (Q): CB 27.554 27.554 28.358 -0.804 RESID 26 (Q): H 8.885 8.885 8.699 0.186 RESID 27 (R): N 119.761 119.761 120.137 -0.376 RESID 27 (R): HA 4.141 4.141 4.141 0.000 RESID 27 (R): C 178.950 178.950 178.608 0.342 RESID 27 (R): CA 59.636 59.636 58.658 0.978 RESID 27 (R): CB 30.416 30.416 29.733 0.683 RESID 27 (R): H 8.694 8.694 7.635 1.059 RESID 28 (Y): N 122.540 122.540 121.142 1.398 RESID 28 (Y): HA 4.171 4.171 4.278 -0.107 RESID 28 (Y): C 177.843 177.843 177.137 0.706 RESID 28 (Y): CA 62.278 62.278 61.322 0.956 RESID 28 (Y): CB 39.713 39.713 38.494 1.219 RESID 28 (Y): H 8.211 8.211 8.191 0.020 RESID 29 (A): N 120.477 120.477 121.644 -1.167 RESID 29 (A): HA 3.762 3.762 3.859 -0.097 RESID 29 (A): C 178.739 178.739 178.669 0.070 RESID 29 (A): CA 55.185 55.185 55.250 -0.065 RESID 29 (A): CB 17.929 17.929 18.081 -0.152 RESID 29 (A): H 9.065 9.065 8.551 0.514 RESID 30 (A): N 118.596 118.596 120.653 -2.057 RESID 30 (A): HA 4.287 4.287 4.038 0.249 RESID 30 (A): C 180.895 180.895 179.605 1.290 RESID 30 (A): CA 55.076 55.076 55.209 -0.133 RESID 30 (A): CB 18.086 18.086 18.245 -0.159 RESID 30 (A): H 7.741 7.741 7.975 -0.234 RESID 31 (T): N 116.024 116.024 116.079 -0.055 RESID 31 (T): HA 3.995 3.995 3.957 0.038 RESID 31 (T): C 176.687 176.687 176.498 0.189 RESID 31 (T): CA 66.452 66.452 67.473 -1.021 RESID 31 (T): CB 68.867 68.867 68.352 0.515 RESID 31 (T): H 7.914 7.914 7.914 0.000 RESID 32 (I): N 121.094 121.094 121.328 -0.234 RESID 32 (I): HA 3.815 3.815 3.545 0.270 RESID 32 (I): C 178.583 178.583 177.557 1.026 RESID 32 (I): CA 64.153 64.153 63.673 0.480 RESID 32 (I): CB 36.940 36.940 36.160 0.780 RESID 32 (I): H 7.846 7.846 8.148 -0.302 RESID 33 (Q): N 119.832 119.832 119.719 0.113 RESID 33 (Q): HA 3.839 3.839 3.995 -0.156 RESID 33 (Q): C 178.264 178.264 179.135 -0.871 RESID 33 (Q): CA 59.858 59.858 58.848 1.010 RESID 33 (Q): CB 29.365 29.365 27.966 1.399 RESID 33 (Q): H 8.374 8.374 8.423 -0.049 RESID 34 (S): N 112.726 112.726 115.292 -2.566 RESID 34 (S): HA 4.333 4.333 4.217 0.116 RESID 34 (S): C 176.817 176.817 176.428 0.389 RESID 34 (S): CA 60.915 60.915 61.122 -0.207 RESID 34 (S): CB 63.235 63.235 62.708 0.527 RESID 34 (S): H 7.816 7.816 8.471 -0.655 RESID 35 (Q): N 120.724 120.724 119.329 1.395 RESID 35 (Q): HA 4.194 4.194 4.169 0.025 RESID 35 (Q): C 177.930 177.930 177.928 0.002 RESID 35 (Q): CA 58.109 58.109 57.797 0.312 RESID 35 (Q): CB 29.188 29.188 28.949 0.239 RESID 35 (Q): H 8.034 8.034 7.488 0.546 RESID 36 (R): N 116.267 116.267 118.172 -1.905 RESID 36 (R): HA 4.398 4.398 4.225 0.173 RESID 36 (R): C 177.013 177.013 177.399 -0.386 RESID 36 (R): CA 56.424 56.424 55.990 0.434 RESID 36 (R): CB 31.418 31.418 30.428 0.990 RESID 36 (R): H 8.091 8.091 8.210 -0.119 RESID 37 (G): N 109.299 109.299 108.929 0.370 RESID 37 (G): C 173.661 173.661 173.804 -0.143 RESID 37 (G): CA 46.270 46.270 45.707 0.563 RESID 37 (G): H 7.972 7.972 7.937 0.035 RESID 38 (D): N 119.246 119.246 118.316 0.930 RESID 38 (D): HA 4.715 4.715 4.785 -0.070 RESID 38 (D): C 175.405 175.405 175.056 0.349 RESID 38 (D): CA 53.171 53.171 52.724 0.447 RESID 38 (D): CB 41.640 41.640 43.214 -1.574 RESID 38 (D): H 7.838 7.838 7.596 0.242 RESID 39 (Y): N 121.210 121.210 117.419 3.791 RESID 39 (Y): HA 4.527 4.527 4.681 -0.154 RESID 39 (Y): C 176.937 176.937 175.024 1.913 RESID 39 (Y): CA 58.128 58.128 56.996 1.132 RESID 39 (Y): CB 38.588 38.588 38.294 0.294 RESID 39 (Y): H 8.202 8.202 8.095 0.107 RESID 40 (N): N 120.622 120.622 121.859 -1.237 RESID 40 (N): HA 4.619 4.619 4.519 0.100 RESID 40 (N): C 175.853 175.853 175.233 0.620 RESID 40 (N): CA 54.383 54.383 52.963 1.420 RESID 40 (N): CB 39.506 39.506 37.525 1.981 RESID 40 (N): H 8.393 8.393 7.921 0.472 RESID 41 (G): N 107.971 107.971 112.037 -4.066 RESID 41 (G): C 173.926 173.926 174.090 -0.164 RESID 41 (G): CA 45.930 45.930 44.451 1.479 RESID 41 (G): H 8.103 8.103 8.074 0.029 RESID 42 (K): N 119.472 119.472 118.862 0.610 RESID 42 (K): HA 4.489 4.489 4.450 0.039 RESID 42 (K): C 176.201 176.201 175.499 0.702 RESID 42 (K): CA 57.709 57.709 56.631 1.078 RESID 42 (K): CB 34.345 34.345 33.506 0.839 RESID 42 (K): H 8.652 8.652 7.843 0.809 RESID 43 (V): N 112.852 112.852 111.268 1.584 RESID 43 (V): HA 5.330 5.330 5.099 0.231 RESID 43 (V): C 174.906 174.906 174.052 0.854 RESID 43 (V): CA 59.264 59.264 59.289 -0.025 RESID 43 (V): CB 35.953 35.953 35.488 0.465 RESID 43 (V): H 7.840 7.840 7.301 0.539 RESID 44 (L): N 123.642 123.642 122.326 1.316 RESID 44 (L): HA 4.789 4.789 4.898 -0.109 RESID 44 (L): C 175.260 175.260 175.066 0.194 RESID 44 (L): CA 53.876 53.876 53.706 0.169 RESID 44 (L): CB 47.498 47.498 46.321 1.177 RESID 44 (L): H 8.610 8.610 8.996 -0.386 RESID 45 (S): N 124.267 124.267 121.633 2.634 RESID 45 (S): HA 5.052 5.052 5.483 -0.431 RESID 45 (S): C 174.246 174.246 173.893 0.353 RESID 45 (S): CA 58.852 58.852 56.761 2.091 RESID 45 (S): CB 63.509 63.509 63.455 0.054 RESID 45 (S): H 9.111 9.111 8.525 0.586 RESID 46 (I): N 118.924 118.924 117.881 1.043 RESID 46 (I): HA 4.780 4.780 4.740 0.040 RESID 46 (I): C 174.199 174.199 174.022 0.177 RESID 46 (I): CA 59.602 59.602 59.360 0.242 RESID 46 (I): CB 41.595 41.595 42.119 -0.524 RESID 46 (I): H 8.542 8.542 8.993 -0.451 RESID 47 (R): N 119.572 119.572 119.099 0.473 RESID 47 (R): HA 4.865 4.865 4.948 -0.083 RESID 47 (R): C 178.511 178.511 178.183 0.328 RESID 47 (R): CA 54.508 54.508 52.700 1.808 RESID 47 (R): CB 33.318 33.318 33.047 0.271 RESID 47 (R): H 9.488 9.488 9.359 0.129 RESID 48 (Q): N 122.809 122.809 121.077 1.732 RESID 48 (Q): HA 3.818 3.818 3.961 -0.143 RESID 48 (Q): C 178.972 178.972 177.243 1.729 RESID 48 (Q): CA 60.527 60.527 59.946 0.581 RESID 48 (Q): CB 28.284 28.284 28.361 -0.077 RESID 48 (Q): H 9.350 9.350 9.017 0.333 RESID 49 (D): N 115.682 115.682 118.134 -2.452 RESID 49 (D): HA 4.360 4.360 4.400 -0.040 RESID 49 (D): C 178.758 178.758 177.216 1.542 RESID 49 (D): CA 57.357 57.357 57.085 0.272 RESID 49 (D): CB 40.483 40.483 40.572 -0.089 RESID 49 (D): H 8.855 8.855 8.448 0.407 RESID 50 (D): N 117.926 117.926 118.993 -1.067 RESID 50 (D): HA 4.612 4.612 4.526 0.086 RESID 50 (D): C 177.865 177.865 178.486 -0.621 RESID 50 (D): CA 58.075 58.075 56.336 1.739 RESID 50 (D): CB 41.639 41.639 41.423 0.216 RESID 50 (D): H 7.519 7.519 7.712 -0.193 RESID 51 (L): N 118.893 118.893 122.195 -3.302 RESID 51 (L): HA 3.912 3.912 4.030 -0.118 RESID 51 (L): C 178.254 178.254 177.924 0.330 RESID 51 (L): CA 58.129 58.129 57.412 0.717 RESID 51 (L): CB 41.397 41.397 41.914 -0.517 RESID 51 (L): H 7.444 7.444 8.517 -1.073 RESID 52 (R): N 117.366 117.366 118.399 -1.033 RESID 52 (R): HA 3.910 3.910 3.867 0.043 RESID 52 (R): C 178.886 178.886 178.129 0.757 RESID 52 (R): CA 60.285 60.285 59.870 0.415 RESID 52 (R): CB 29.818 29.818 29.872 -0.054 RESID 52 (R): H 7.757 7.757 8.187 -0.430 RESID 53 (T): N 118.266 118.266 115.604 2.662 RESID 53 (T): HA 3.924 3.924 3.942 -0.018 RESID 53 (T): C 176.626 176.626 176.317 0.309 RESID 53 (T): CA 67.001 67.001 66.670 0.331 RESID 53 (T): CB 68.759 68.759 68.260 0.499 RESID 53 (T): H 7.973 7.973 7.722 0.251 RESID 54 (L): N 122.030 122.030 120.885 1.145 RESID 54 (L): HA 3.809 3.809 3.473 0.336 RESID 54 (L): C 177.755 177.755 177.926 -0.171 RESID 54 (L): CA 57.823 57.823 57.716 0.107 RESID 54 (L): CB 43.089 43.089 40.979 2.110 RESID 54 (L): H 8.355 8.355 7.296 1.059 RESID 55 (A): N 122.634 122.634 121.148 1.486 RESID 55 (A): HA 3.892 3.892 3.947 -0.055 RESID 55 (A): C 179.192 179.192 179.502 -0.310 RESID 55 (A): CA 56.505 56.505 54.956 1.549 RESID 55 (A): CB 17.164 17.164 18.006 -0.842 RESID 55 (A): H 8.195 8.195 7.534 0.661 RESID 56 (V): N 118.079 118.079 117.955 0.124 RESID 56 (V): HA 3.861 3.861 3.617 0.244 RESID 56 (V): C 180.389 180.389 178.588 1.801 RESID 56 (V): CA 66.587 66.587 66.063 0.524 RESID 56 (V): CB 31.693 31.693 31.674 0.019 RESID 56 (V): H 7.402 7.402 7.299 0.103 RESID 57 (I): N 122.536 122.536 119.262 3.274 RESID 57 (I): HA 3.604 3.604 3.620 -0.016 RESID 57 (I): C 177.942 177.942 176.432 1.510 RESID 57 (I): CA 65.843 65.843 63.901 1.942 RESID 57 (I): CB 38.386 38.386 37.407 0.979 RESID 57 (I): H 7.893 7.893 7.089 0.804 RESID 58 (Y): N 117.060 117.060 115.453 1.607 RESID 58 (Y): HA 4.131 4.131 4.636 -0.505 RESID 58 (Y): C 174.728 174.728 175.208 -0.480 RESID 58 (Y): CA 60.764 60.764 55.379 5.385 RESID 58 (Y): CB 39.027 39.027 38.020 1.007 RESID 58 (Y): H 8.319 8.319 7.032 1.287 RESID 59 (D): N 122.545 122.545 118.760 3.785 RESID 59 (D): HA 4.350 4.350 4.357 -0.007 RESID 59 (D): C 174.853 174.853 175.147 -0.294 RESID 59 (D): CA 55.113 55.113 55.644 -0.531 RESID 59 (D): CB 39.812 39.812 39.887 -0.075 RESID 59 (D): H 8.177 8.177 7.909 0.268 RESID 60 (Q): N 116.007 116.007 116.855 -0.848 RESID 60 (Q): HA 4.730 4.730 4.689 0.041 RESID 60 (Q): C 174.853 174.853 174.728 0.125 RESID 60 (Q): CA 53.513 53.513 54.227 -0.715 RESID 60 (Q): CB 34.384 34.384 31.915 2.469 RESID 60 (Q): H 8.424 8.424 8.207 0.217 RESID 61 (S): N 116.009 116.009 115.411 0.598 RESID 61 (S): HA 4.783 4.783 4.804 -0.021 RESID 61 (S): CA 56.443 56.443 54.358 2.085 RESID 61 (S): CB 62.811 62.811 64.165 -1.354 RESID 61 (S): H 8.424 8.424 8.604 -0.180 RESID 62 (P): HA 4.036 4.036 4.191 -0.155 RESID 62 (P): C 179.161 179.161 178.323 0.838 RESID 62 (P): CA 66.496 66.496 65.258 1.238 RESID 62 (P): CB 31.780 31.780 31.840 -0.060 RESID 63 (S): N 114.103 114.103 114.656 -0.553 RESID 63 (S): HA 4.838 4.838 4.124 0.714 RESID 63 (S): C 176.141 176.141 176.499 -0.358 RESID 63 (S): CB 62.293 62.293 62.393 -0.100 RESID 63 (S): H 8.596 8.596 7.882 0.714 RESID 64 (V): N 125.461 125.461 123.011 2.450 RESID 64 (V): HA 3.561 3.561 3.814 -0.253 RESID 64 (V): C 178.754 178.754 178.394 0.360 RESID 64 (V): CA 66.432 66.432 65.398 1.034 RESID 64 (V): CB 32.017 32.017 30.929 1.088 RESID 64 (V): H 7.381 7.381 8.053 -0.672 RESID 65 (L): N 121.843 121.843 121.269 0.574 RESID 65 (L): HA 3.899 3.899 3.971 -0.072 RESID 65 (L): C 178.836 178.836 178.967 -0.131 RESID 65 (L): CA 57.312 57.312 58.664 -1.352 RESID 65 (L): CB 41.255 41.255 40.918 0.337 RESID 65 (L): H 8.437 8.437 8.670 -0.233 RESID 66 (T): N 115.794 115.794 115.613 0.181 RESID 66 (T): HA 3.321 3.321 3.828 -0.507 RESID 66 (T): C 175.591 175.591 176.842 -1.251 RESID 66 (T): CA 69.056 69.056 67.339 1.717 RESID 66 (T): CB 67.992 67.992 68.313 -0.321 RESID 66 (T): H 8.079 8.079 8.289 -0.210 RESID 67 (E): N 118.543 118.543 121.184 -2.641 RESID 67 (E): HA 3.841 3.841 3.869 -0.028 RESID 67 (E): C 179.342 179.342 178.873 0.469 RESID 67 (E): CA 59.225 59.225 59.534 -0.309 RESID 67 (E): CB 28.921 28.921 29.131 -0.210 RESID 67 (E): H 7.594 7.594 8.094 -0.500 RESID 68 (Q): N 120.882 120.882 119.466 1.416 RESID 68 (Q): HA 3.700 3.700 3.650 0.050 RESID 68 (Q): C 177.403 177.403 177.874 -0.471 RESID 68 (Q): CA 58.394 58.394 58.383 0.011 RESID 68 (Q): CB 28.374 28.374 28.322 0.052 RESID 68 (Q): H 7.847 7.847 7.713 0.135 RESID 69 (L): N 118.421 118.421 119.213 -0.792 RESID 69 (L): HA 3.473 3.473 3.525 -0.052 RESID 69 (L): C 180.177 180.177 179.487 0.690 RESID 69 (L): CA 58.413 58.413 57.470 0.943 RESID 69 (L): CB 40.971 40.971 41.009 -0.038 RESID 69 (L): H 7.986 7.986 7.451 0.535 RESID 70 (I): N 121.346 121.346 120.248 1.098 RESID 70 (I): HA 4.160 4.160 3.951 0.209 RESID 70 (I): C 180.910 180.910 179.063 1.847 RESID 70 (I): CA 65.050 65.050 64.902 0.148 RESID 70 (I): CB 38.345 38.345 37.700 0.645 RESID 70 (I): H 8.262 8.262 8.284 -0.022 RESID 71 (S): N 120.236 120.236 116.831 3.405 RESID 71 (S): HA 4.273 4.273 4.217 0.056 RESID 71 (S): C 177.045 177.045 175.566 1.479 RESID 71 (S): CA 62.544 62.544 61.496 1.048 RESID 71 (S): CB 62.839 62.839 62.893 -0.054 RESID 71 (S): H 8.388 8.388 7.760 0.628 RESID 72 (W): N 119.364 119.364 118.388 0.976 RESID 72 (W): HA 4.926 4.926 4.813 0.113 RESID 72 (W): C 176.839 176.839 176.536 0.303 RESID 72 (W): CA 55.764 55.764 55.069 0.695 RESID 72 (W): CB 31.264 31.264 29.343 1.921 RESID 72 (W): H 8.066 8.066 7.414 0.652 RESID 73 (G): N 106.514 106.514 106.924 -0.410 RESID 73 (G): C 174.697 174.697 174.997 -0.300 RESID 73 (G): CA 45.403 45.403 46.068 -0.665 RESID 73 (G): H 8.242 8.242 7.881 0.361 RESID 74 (V): N 114.793 114.793 117.462 -2.669 RESID 74 (V): HA 4.197 4.197 4.163 0.034 RESID 74 (V): C 174.015 174.015 175.645 -1.630 RESID 74 (V): CA 63.113 63.113 63.865 -0.752 RESID 74 (V): CB 32.849 32.849 32.764 0.085 RESID 74 (V): H 7.834 7.834 8.155 -0.321 RESID 75 (L): N 118.357 118.357 120.821 -2.464 RESID 75 (L): HA 4.911 4.911 5.084 -0.173 RESID 75 (L): C 175.022 175.022 175.733 -0.711 RESID 75 (L): CA 52.632 52.632 52.799 -0.167 RESID 75 (L): CB 47.158 47.158 44.591 2.567 RESID 75 (L): H 6.898 6.898 7.762 -0.864 RESID 76 (D): N 122.400 122.400 125.586 -3.186 RESID 76 (D): HA 4.603 4.603 4.488 0.115 RESID 76 (D): C 176.384 176.384 177.072 -0.688 RESID 76 (D): CA 54.383 54.383 54.687 -0.304 RESID 76 (D): CB 43.227 43.227 43.184 0.043 RESID 76 (D): H 8.412 8.412 7.921 0.491 RESID 77 (A): N 123.828 123.828 128.995 -5.167 RESID 77 (A): HA 4.054 4.054 4.030 0.024 RESID 77 (A): C 179.068 179.068 178.795 0.273 RESID 77 (A): CA 54.731 54.731 54.344 0.387 RESID 77 (A): CB 18.749 18.749 18.910 -0.161 RESID 77 (A): H 8.601 8.601 8.542 0.059 RESID 78 (D): N 118.882 118.882 119.623 -0.741 RESID 78 (D): HA 4.513 4.513 4.327 0.186 RESID 78 (D): C 174.868 174.868 177.793 -2.925 RESID 78 (D): CA 56.278 56.278 56.588 -0.310 RESID 78 (D): CB 40.908 40.908 40.685 0.223 RESID 78 (D): H 8.791 8.791 9.088 -0.297 RESID 79 (A): N 121.027 121.027 122.192 -1.165 RESID 79 (A): HA 4.001 4.001 3.948 0.053 RESID 79 (A): C 178.803 178.803 179.050 -0.247 RESID 79 (A): CA 54.391 54.391 54.864 -0.473 RESID 79 (A): CB 19.920 19.920 18.287 1.633 RESID 79 (A): H 8.287 8.287 7.542 0.745 RESID 80 (R): N 115.805 115.805 118.070 -2.265 RESID 80 (R): HA 3.924 3.924 4.017 -0.093 RESID 80 (R): C 178.254 178.254 178.158 0.096 RESID 80 (R): CA 59.229 59.229 58.525 0.704 RESID 80 (R): CB 30.257 30.257 29.991 0.266 RESID 80 (R): H 7.689 7.689 7.878 -0.189 RESID 81 (R): N 117.554 117.554 116.995 0.559 RESID 81 (R): HA 4.206 4.206 4.371 -0.165 RESID 81 (R): C 177.214 177.214 177.074 0.140 RESID 81 (R): CA 57.693 57.693 57.729 -0.036 RESID 81 (R): CB 30.242 30.242 30.339 -0.097 RESID 81 (R): H 7.782 7.782 8.173 -0.391 RESID 82 (A): N 121.590 121.590 123.073 -1.483 RESID 82 (A): HA 4.279 4.279 4.396 -0.117 RESID 82 (A): C 177.798 177.798 178.170 -0.372 RESID 82 (A): CA 53.255 53.255 54.226 -0.971 RESID 82 (A): CB 19.563 19.563 19.029 0.534 RESID 82 (A): H 7.875 7.875 7.705 0.170 RESID 83 (V): N 114.483 114.483 114.674 -0.191 RESID 83 (V): HA 4.141 4.141 3.910 0.231 RESID 83 (V): C 175.572 175.572 175.857 -0.285 RESID 83 (V): CA 62.041 62.041 63.667 -1.626 RESID 83 (V): CB 32.781 32.781 30.439 2.342 RESID 83 (V): H 7.503 7.503 7.604 -0.101 RESID 84 (A): N 125.870 125.870 122.674 3.196 RESID 84 (A): HA 4.321 4.321 4.210 0.111 RESID 84 (A): C 177.696 177.696 177.669 0.027 RESID 84 (A): CA 52.771 52.771 52.537 0.234 RESID 84 (A): CB 19.512 19.512 20.404 -0.892 RESID 84 (A): H 7.876 7.876 7.141 0.735 RESID 85 (S): N 114.965 114.965 115.245 -0.280 RESID 85 (S): HA 4.396 4.396 4.586 -0.190 RESID 85 (S): CA 58.393 58.393 57.593 0.800 RESID 85 (S): CB 63.915 63.915 62.159 1.756 RESID 85 (S): H 8.521 8.521 8.182 0.339 RESID 86 (H): HA 4.666 4.666 4.841 -0.175 RESID 86 (H): C 174.868 174.868 175.288 -0.420 RESID 86 (H): CA 56.321 56.321 57.474 -1.153 RESID 86 (H): CB 30.312 30.312 30.754 -0.442 RESID 87 (D): N 121.205 121.205 119.584 1.621 RESID 87 (D): HA 4.603 4.603 4.644 -0.041 RESID 87 (D): C 175.917 175.917 175.671 0.246 RESID 87 (D): CA 54.577 54.577 54.359 0.218 RESID 87 (D): CB 41.256 41.256 41.534 -0.278 RESID 87 (D): H 8.326 8.326 8.177 0.149 RESID 88 (E): N 121.167 121.167 121.722 -0.555 RESID 88 (E): HA 4.317 4.317 4.405 -0.088 RESID 88 (E): C 175.455 175.455 174.520 0.935 RESID 88 (E): CA 56.372 56.372 56.094 0.278 RESID 88 (E): CB 30.373 30.373 30.873 -0.500 RESID 88 (E): H 8.352 8.352 8.414 -0.062 N HA C CA CB H RESID 6 (K): -4.702 -0.076 0.024 0.772 -0.759 0.301 RESID 7 (L): -3.122 0.007 -0.540 0.763 1.774 -0.348 RESID 8 (V): -4.232 -0.046 0.085 -0.363 2.335 -0.377 RESID 9 (L): -3.460 0.018 0.948 0.584 -0.273 -0.067 RESID 10 (D): -4.780 0.178 0.136 -1.053 -0.736 0.047 RESID 11 (L): -1.851 -0.102 1.606 0.045 -1.375 -0.049 RESID 12 (E): 2.745 0.084 0.924 0.469 -0.165 0.447 RESID 13 (R): -1.201 -0.027 0.937 -0.484 -0.278 -1.188 RESID 14 (L): 0.483 -0.238 -1.167 -0.174 0.126 0.350 RESID 15 (A): -1.643 -0.074 0.327 -0.200 0.030 -0.062 RESID 16 (T): -3.492 0.161 0.179 -0.366 1.076 0.097 RESID 17 (V): 2.162 -0.078 ----- 0.843 0.625 0.078 RESID 18 (P): ----- 0.053 0.631 0.637 0.329 ----- RESID 19 (A): 0.490 0.016 0.335 0.441 0.301 0.313 RESID 20 (E): 0.827 0.112 -0.472 0.785 -0.510 0.661 RESID 21 (K): -1.857 0.411 -0.547 -0.860 0.391 -0.228 RESID 22 (A): -0.372 -0.473 -1.220 1.386 1.198 -0.035 RESID 23 (G): -2.115 ----- ----- 1.017 ----- 0.516 RESID 24 (P): ----- -0.269 1.519 1.010 -0.076 ----- RESID 25 (L): -1.560 -0.260 -0.828 0.979 0.689 -0.302 RESID 26 (Q): 1.194 -0.090 1.193 0.305 -0.804 0.186 RESID 27 (R): -0.376 0.000 0.342 0.978 0.683 1.059 RESID 28 (Y): 1.398 -0.107 0.706 0.956 1.219 0.020 RESID 29 (A): -1.167 -0.097 0.070 -0.065 -0.152 0.514 RESID 30 (A): -2.057 0.249 1.290 -0.133 -0.159 -0.234 RESID 31 (T): -0.055 0.038 0.189 -1.021 0.515 0.000 RESID 32 (I): -0.234 0.270 1.026 0.480 0.780 -0.302 RESID 33 (Q): 0.113 -0.156 -0.871 1.010 1.399 -0.049 RESID 34 (S): -2.566 0.116 0.389 -0.207 0.527 -0.655 RESID 35 (Q): 1.395 0.025 0.002 0.312 0.239 0.546 RESID 36 (R): -1.905 0.173 -0.386 0.434 0.990 -0.119 RESID 37 (G): 0.370 ----- -0.143 0.563 ----- 0.035 RESID 38 (D): 0.930 -0.070 0.349 0.447 -1.574 0.242 RESID 39 (Y): 3.791 -0.154 1.913 1.132 0.294 0.107 RESID 40 (N): -1.237 0.100 0.620 1.420 1.981 0.472 RESID 41 (G): -4.066 ----- -0.164 1.479 ----- 0.029 RESID 42 (K): 0.610 0.039 0.702 1.078 0.839 0.809 RESID 43 (V): 1.584 0.231 0.854 -0.025 0.465 0.539 RESID 44 (L): 1.316 -0.109 0.194 0.169 1.177 -0.386 RESID 45 (S): 2.634 -0.431 0.353 2.091 0.054 0.586 RESID 46 (I): 1.043 0.040 0.177 0.242 -0.524 -0.451 RESID 47 (R): 0.473 -0.083 0.328 1.808 0.271 0.129 RESID 48 (Q): 1.732 -0.143 1.729 0.581 -0.077 0.333 RESID 49 (D): -2.452 -0.040 1.542 0.272 -0.089 0.407 RESID 50 (D): -1.067 0.086 -0.621 1.739 0.216 -0.193 RESID 51 (L): -3.302 -0.118 0.330 0.717 -0.517 -1.073 RESID 52 (R): -1.033 0.043 0.757 0.415 -0.054 -0.430 RESID 53 (T): 2.662 -0.018 0.309 0.331 0.499 0.251 RESID 54 (L): 1.145 0.336 -0.171 0.107 2.110 1.059 RESID 55 (A): 1.486 -0.055 -0.310 1.549 -0.842 0.661 RESID 56 (V): 0.124 0.244 1.801 0.524 0.019 0.103 RESID 57 (I): 3.274 -0.016 1.510 1.942 0.979 0.804 RESID 58 (Y): 1.607 -0.505 -0.480 5.385 1.007 1.287 RESID 59 (D): 3.785 -0.007 -0.294 -0.531 -0.075 0.268 RESID 60 (Q): -0.848 0.041 0.125 -0.715 2.469 0.217 RESID 61 (S): 0.598 -0.021 ----- 2.085 -1.354 -0.180 RESID 62 (P): ----- -0.155 0.838 1.238 -0.060 ----- RESID 63 (S): -0.553 0.714 -0.358 ----- -0.100 0.714 RESID 64 (V): 2.450 -0.253 0.360 1.034 1.088 -0.672 RESID 65 (L): 0.574 -0.072 -0.131 -1.352 0.337 -0.233 RESID 66 (T): 0.181 -0.507 -1.251 1.717 -0.321 -0.210 RESID 67 (E): -2.641 -0.028 0.469 -0.309 -0.210 -0.500 RESID 68 (Q): 1.416 0.050 -0.471 0.011 0.052 0.135 RESID 69 (L): -0.792 -0.052 0.690 0.943 -0.038 0.535 RESID 70 (I): 1.098 0.209 1.847 0.148 0.645 -0.022 RESID 71 (S): 3.405 0.056 1.479 1.048 -0.054 0.628 RESID 72 (W): 0.976 0.113 0.303 0.695 1.921 0.652 RESID 73 (G): -0.410 ----- -0.300 -0.665 ----- 0.361 RESID 74 (V): -2.669 0.034 -1.630 -0.752 0.085 -0.321 RESID 75 (L): -2.464 -0.173 -0.711 -0.167 2.567 -0.864 RESID 76 (D): -3.186 0.115 -0.688 -0.304 0.043 0.491 RESID 77 (A): -5.167 0.024 0.273 0.387 -0.161 0.059 RESID 78 (D): -0.741 0.186 -2.925 -0.310 0.223 -0.297 RESID 79 (A): -1.165 0.053 -0.247 -0.473 1.633 0.745 RESID 80 (R): -2.265 -0.093 0.096 0.704 0.266 -0.189 RESID 81 (R): 0.559 -0.165 0.140 -0.036 -0.097 -0.391 RESID 82 (A): -1.483 -0.117 -0.372 -0.971 0.534 0.170 RESID 83 (V): -0.191 0.231 -0.285 -1.626 2.342 -0.101 RESID 84 (A): 3.196 0.111 0.027 0.234 -0.892 0.735 RESID 85 (S): -0.280 -0.190 ----- 0.800 1.756 0.339 RESID 86 (H): ----- -0.175 -0.420 -1.153 -0.442 ----- RESID 87 (D): 1.621 -0.041 0.246 0.218 -0.278 0.149 RESID 88 (E): -0.555 -0.088 0.935 0.278 -0.500 -0.062 DATA CS_STAT_INFO N RMS: 2.136 ppm Count: 79 Average Difference: 0.327 +/- 2.124 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 88 Average Difference: -0.010 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 0.863 ppm Count: 80 Average Difference: -0.199 +/- 0.845 ppm DATA CS_STAT_INFO CA RMS: 1.061 ppm Count: 83 Average Difference: -0.420 +/- 0.980 ppm DATA CS_STAT_INFO CB RMS: 0.956 ppm Count: 80 Average Difference: -0.353 +/- 0.894 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 79 Average Difference: -0.109 +/- 0.471 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 5 (P): HA 4.401 4.401 4.340 0.061 RESID 5 (P): C 176.334 176.334 176.385 -0.051 RESID 5 (P): CA 62.783 62.783 63.184 -0.401 RESID 5 (P): CB 32.354 32.354 31.959 0.395 RESID 6 (K): N 121.980 121.980 123.886 -1.906 RESID 6 (K): HA 4.374 4.374 4.502 -0.128 RESID 6 (K): C 175.715 175.715 176.766 -1.051 RESID 6 (K): CA 56.172 56.172 55.911 0.261 RESID 6 (K): CB 33.270 33.270 33.230 0.040 RESID 6 (K): H 8.546 8.546 8.253 0.293 RESID 7 (L): N 125.018 125.018 127.678 -2.660 RESID 7 (L): HA 4.523 4.523 4.314 0.209 RESID 7 (L): C 174.994 174.994 175.932 -0.938 RESID 7 (L): CA 54.050 54.050 54.591 -0.541 RESID 7 (L): CB 43.171 43.171 41.474 1.697 RESID 7 (L): H 8.620 8.620 9.031 -0.411 RESID 8 (V): N 121.522 121.522 126.240 -4.718 RESID 8 (V): HA 4.547 4.547 4.680 -0.133 RESID 8 (V): C 175.042 175.042 175.521 -0.479 RESID 8 (V): CA 61.206 61.206 62.109 -0.903 RESID 8 (V): CB 34.596 34.596 31.867 2.729 RESID 8 (V): H 8.084 8.084 8.207 -0.123 RESID 9 (L): N 126.312 126.312 129.037 -2.725 RESID 9 (L): HA 4.940 4.940 4.714 0.226 RESID 9 (L): C 175.831 175.831 175.748 0.083 RESID 9 (L): CA 53.546 53.546 53.510 0.036 RESID 9 (L): CB 44.233 44.233 42.814 1.419 RESID 9 (L): H 9.137 9.137 9.150 -0.013 RESID 10 (D): N 123.236 123.236 124.568 -1.332 RESID 10 (D): HA 4.848 4.848 4.690 0.158 RESID 10 (D): C 176.685 176.685 176.949 -0.264 RESID 10 (D): CA 53.593 53.593 54.420 -0.827 RESID 10 (D): CB 40.820 40.820 42.166 -1.346 RESID 10 (D): H 9.002 9.002 8.358 0.644 RESID 11 (L): N 124.059 124.059 126.634 -2.575 RESID 11 (L): HA 4.066 4.066 4.059 0.007 RESID 11 (L): C 180.169 180.169 178.810 1.359 RESID 11 (L): CA 57.013 57.013 57.616 -0.603 RESID 11 (L): CB 40.850 40.850 42.027 -1.177 RESID 11 (L): H 8.273 8.273 8.267 0.006 RESID 12 (E): N 121.967 121.967 119.633 2.334 RESID 12 (E): HA 4.174 4.174 4.034 0.140 RESID 12 (E): C 179.719 179.719 179.340 0.379 RESID 12 (E): CA 59.628 59.628 59.477 0.151 RESID 12 (E): CB 29.560 29.560 29.091 0.469 RESID 12 (E): H 8.273 8.273 8.197 0.076 RESID 13 (R): N 119.595 119.595 119.102 0.493 RESID 13 (R): HA 4.172 4.172 4.139 0.033 RESID 13 (R): C 179.909 179.909 179.052 0.857 RESID 13 (R): CA 57.311 57.311 57.805 -0.494 RESID 13 (R): CB 29.555 29.555 29.866 -0.311 RESID 13 (R): H 8.081 8.081 9.193 -1.112 RESID 14 (L): N 120.325 120.325 120.571 -0.246 RESID 14 (L): HA 3.947 3.947 4.147 -0.200 RESID 14 (L): C 177.166 177.166 179.016 -1.850 RESID 14 (L): CA 57.574 57.574 57.739 -0.165 RESID 14 (L): CB 41.798 41.798 41.696 0.103 RESID 14 (L): H 8.205 8.205 8.279 -0.074 RESID 15 (A): N 117.835 117.835 118.888 -1.053 RESID 15 (A): HA 4.125 4.125 4.184 -0.059 RESID 15 (A): C 178.500 178.500 178.179 0.321 RESID 15 (A): CA 54.320 54.320 54.117 0.203 RESID 15 (A): CB 18.712 18.712 18.630 0.082 RESID 15 (A): H 7.265 7.265 7.796 -0.531 RESID 16 (T): N 105.967 105.967 111.784 -5.817 RESID 16 (T): HA 4.378 4.378 4.158 0.220 RESID 16 (T): C 174.639 174.639 174.726 -0.087 RESID 16 (T): CA 61.642 61.642 63.351 -1.709 RESID 16 (T): CB 69.957 69.957 69.173 0.784 RESID 16 (T): H 7.530 7.530 7.185 0.345 RESID 17 (V): N 126.962 126.962 123.406 3.556 RESID 17 (V): HA 3.985 3.985 3.916 0.069 RESID 17 (V): CA 60.535 60.535 59.641 0.894 RESID 17 (V): CB 32.388 32.388 31.751 0.637 RESID 17 (V): H 7.208 7.208 7.083 0.125 RESID 18 (P): HA 4.268 4.268 4.286 -0.018 RESID 18 (P): C 178.094 178.094 177.189 0.905 RESID 18 (P): CA 63.848 63.848 62.958 0.890 RESID 18 (P): CB 32.711 32.711 32.374 0.337 RESID 19 (A): N 128.383 128.383 125.367 3.016 RESID 19 (A): HA 3.944 3.944 4.043 -0.099 RESID 19 (A): C 180.008 180.008 179.846 0.162 RESID 19 (A): CA 55.317 55.317 54.919 0.398 RESID 19 (A): CB 18.914 18.914 18.448 0.466 RESID 19 (A): H 8.872 8.872 8.600 0.272 RESID 20 (E): N 118.522 118.522 117.577 0.945 RESID 20 (E): HA 4.114 4.114 4.059 0.055 RESID 20 (E): C 177.573 177.573 177.765 -0.192 RESID 20 (E): CA 59.636 59.636 58.813 0.823 RESID 20 (E): CB 28.838 28.838 29.099 -0.261 RESID 20 (E): H 9.459 9.459 8.702 0.757 RESID 21 (K): N 115.147 115.147 116.834 -1.687 RESID 21 (K): HA 4.652 4.652 4.385 0.267 RESID 21 (K): C 177.045 177.045 177.723 -0.678 RESID 21 (K): CA 56.987 56.987 56.859 0.128 RESID 21 (K): CB 33.952 33.952 33.438 0.514 RESID 21 (K): H 7.441 7.441 7.639 -0.198 RESID 22 (A): N 119.898 119.898 120.146 -0.248 RESID 22 (A): HA 4.144 4.144 4.573 -0.429 RESID 22 (A): C 177.520 177.520 179.204 -1.684 RESID 22 (A): CA 53.181 53.181 52.816 0.365 RESID 22 (A): CB 20.231 20.231 18.948 1.283 RESID 22 (A): H 8.096 8.096 8.389 -0.293 RESID 23 (G): N 107.148 107.148 108.889 -1.741 RESID 23 (G): CA 49.012 49.012 47.886 1.126 RESID 23 (G): H 8.484 8.484 8.103 0.381 RESID 24 (P): HA 4.174 4.174 4.457 -0.283 RESID 24 (P): C 179.318 179.318 178.074 1.244 RESID 24 (P): CA 65.953 65.953 65.113 0.840 RESID 24 (P): CB 31.371 31.371 31.212 0.159 RESID 25 (L): N 118.416 118.416 121.020 -2.604 RESID 25 (L): HA 4.356 4.356 4.667 -0.311 RESID 25 (L): C 177.871 177.871 179.000 -1.129 RESID 25 (L): CA 57.935 57.935 56.901 1.034 RESID 25 (L): CB 42.350 42.350 41.189 1.161 RESID 25 (L): H 7.394 7.394 7.719 -0.325 RESID 26 (Q): N 119.819 119.819 118.123 1.696 RESID 26 (Q): HA 3.894 3.894 4.025 -0.131 RESID 26 (Q): C 179.865 179.865 178.867 0.998 RESID 26 (Q): CA 59.771 59.771 59.336 0.435 RESID 26 (Q): CB 27.554 27.554 28.514 -0.960 RESID 26 (Q): H 8.885 8.885 8.691 0.194 RESID 27 (R): N 119.761 119.761 120.401 -0.640 RESID 27 (R): HA 4.141 4.141 4.050 0.091 RESID 27 (R): C 178.950 178.950 178.584 0.366 RESID 27 (R): CA 59.636 59.636 59.715 -0.079 RESID 27 (R): CB 30.416 30.416 30.142 0.274 RESID 27 (R): H 8.694 8.694 7.873 0.821 RESID 28 (Y): N 122.540 122.540 120.702 1.838 RESID 28 (Y): HA 4.171 4.171 4.216 -0.045 RESID 28 (Y): C 177.843 177.843 177.176 0.667 RESID 28 (Y): CA 62.278 62.278 61.170 1.108 RESID 28 (Y): CB 39.713 39.713 38.551 1.162 RESID 28 (Y): H 8.211 8.211 7.647 0.564 RESID 29 (A): N 120.477 120.477 121.448 -0.971 RESID 29 (A): HA 3.762 3.762 3.930 -0.168 RESID 29 (A): C 178.739 178.739 179.280 -0.541 RESID 29 (A): CA 55.185 55.185 55.328 -0.143 RESID 29 (A): CB 17.929 17.929 17.939 -0.009 RESID 29 (A): H 9.065 9.065 8.697 0.368 RESID 30 (A): N 118.596 118.596 120.860 -2.264 RESID 30 (A): HA 4.287 4.287 3.906 0.381 RESID 30 (A): C 180.895 180.895 179.543 1.352 RESID 30 (A): CA 55.076 55.076 55.234 -0.158 RESID 30 (A): CB 18.086 18.086 18.252 -0.166 RESID 30 (A): H 7.741 7.741 8.492 -0.751 RESID 31 (T): N 116.024 116.024 116.329 -0.305 RESID 31 (T): HA 3.995 3.995 3.881 0.114 RESID 31 (T): C 176.687 176.687 176.641 0.046 RESID 31 (T): CA 66.452 66.452 66.876 -0.424 RESID 31 (T): CB 68.867 68.867 68.600 0.267 RESID 31 (T): H 7.914 7.914 7.485 0.429 RESID 32 (I): N 121.094 121.094 121.666 -0.572 RESID 32 (I): HA 3.815 3.815 3.659 0.156 RESID 32 (I): C 178.583 178.583 177.888 0.695 RESID 32 (I): CA 64.153 64.153 63.042 1.111 RESID 32 (I): CB 36.940 36.940 36.528 0.412 RESID 32 (I): H 7.846 7.846 8.063 -0.217 RESID 33 (Q): N 119.832 119.832 119.869 -0.037 RESID 33 (Q): HA 3.839 3.839 3.849 -0.010 RESID 33 (Q): C 178.264 178.264 178.656 -0.392 RESID 33 (Q): CA 59.858 59.858 59.540 0.318 RESID 33 (Q): CB 29.365 29.365 28.360 1.005 RESID 33 (Q): H 8.374 8.374 8.783 -0.409 RESID 34 (S): N 112.726 112.726 114.079 -1.353 RESID 34 (S): HA 4.333 4.333 3.159 1.174 RESID 34 (S): C 176.817 176.817 176.750 0.067 RESID 34 (S): CA 60.915 60.915 60.864 0.051 RESID 34 (S): CB 63.235 63.235 62.817 0.418 RESID 34 (S): H 7.816 7.816 8.047 -0.232 RESID 35 (Q): N 120.724 120.724 118.296 2.428 RESID 35 (Q): HA 4.194 4.194 4.196 -0.002 RESID 35 (Q): C 177.930 177.930 178.032 -0.102 RESID 35 (Q): CA 58.109 58.109 57.871 0.238 RESID 35 (Q): CB 29.188 29.188 29.037 0.151 RESID 35 (Q): H 8.034 8.034 8.007 0.027 RESID 36 (R): N 116.267 116.267 117.322 -1.055 RESID 36 (R): HA 4.398 4.398 4.497 -0.099 RESID 36 (R): C 177.013 177.013 178.322 -1.309 RESID 36 (R): CA 56.424 56.424 56.423 0.000 RESID 36 (R): CB 31.418 31.418 31.620 -0.202 RESID 36 (R): H 8.091 8.091 8.338 -0.247 RESID 37 (G): N 109.299 109.299 107.726 1.573 RESID 37 (G): C 173.661 173.661 174.352 -0.691 RESID 37 (G): CA 46.270 46.270 44.784 1.486 RESID 37 (G): H 7.972 7.972 8.078 -0.106 RESID 38 (D): N 119.246 119.246 119.354 -0.108 RESID 38 (D): HA 4.715 4.715 4.143 0.572 RESID 38 (D): C 175.405 175.405 175.374 0.031 RESID 38 (D): CA 53.171 53.171 54.621 -1.450 RESID 38 (D): CB 41.640 41.640 39.531 2.109 RESID 38 (D): H 7.838 7.838 7.876 -0.038 RESID 39 (Y): N 121.210 121.210 117.181 4.029 RESID 39 (Y): HA 4.527 4.527 4.022 0.505 RESID 39 (Y): C 176.937 176.937 174.661 2.276 RESID 39 (Y): CA 58.128 58.128 59.046 -0.918 RESID 39 (Y): CB 38.588 38.588 37.619 0.969 RESID 39 (Y): H 8.202 8.202 7.800 0.402 RESID 40 (N): N 120.622 120.622 120.482 0.140 RESID 40 (N): HA 4.619 4.619 4.828 -0.209 RESID 40 (N): C 175.853 175.853 174.297 1.556 RESID 40 (N): CA 54.383 54.383 52.682 1.701 RESID 40 (N): CB 39.506 39.506 40.201 -0.695 RESID 40 (N): H 8.393 8.393 8.362 0.031 RESID 41 (G): N 107.971 107.971 111.075 -3.104 RESID 41 (G): C 173.926 173.926 173.737 0.189 RESID 41 (G): CA 45.930 45.930 44.563 1.367 RESID 41 (G): H 8.103 8.103 8.716 -0.613 RESID 42 (K): N 119.472 119.472 119.314 0.158 RESID 42 (K): HA 4.489 4.489 4.401 0.088 RESID 42 (K): C 176.201 176.201 175.683 0.518 RESID 42 (K): CA 57.709 57.709 58.108 -0.399 RESID 42 (K): CB 34.345 34.345 34.308 0.037 RESID 42 (K): H 8.652 8.652 8.160 0.492 RESID 43 (V): N 112.852 112.852 113.538 -0.686 RESID 43 (V): HA 5.330 5.330 5.002 0.328 RESID 43 (V): C 174.906 174.906 174.537 0.369 RESID 43 (V): CA 59.264 59.264 60.111 -0.847 RESID 43 (V): CB 35.953 35.953 35.592 0.361 RESID 43 (V): H 7.840 7.840 7.908 -0.068 RESID 44 (L): N 123.642 123.642 123.045 0.597 RESID 44 (L): HA 4.789 4.789 4.831 -0.042 RESID 44 (L): C 175.260 175.260 175.166 0.094 RESID 44 (L): CA 53.876 53.876 54.014 -0.138 RESID 44 (L): CB 47.498 47.498 46.432 1.066 RESID 44 (L): H 8.610 8.610 9.012 -0.402 RESID 45 (S): N 124.267 124.267 122.749 1.518 RESID 45 (S): HA 5.052 5.052 5.194 -0.142 RESID 45 (S): C 174.246 174.246 173.868 0.378 RESID 45 (S): CA 58.852 58.852 57.313 1.538 RESID 45 (S): CB 63.509 63.509 63.358 0.151 RESID 45 (S): H 9.111 9.111 8.726 0.385 RESID 46 (I): N 118.924 118.924 121.148 -2.224 RESID 46 (I): HA 4.780 4.780 4.969 -0.189 RESID 46 (I): C 174.199 174.199 174.311 -0.112 RESID 46 (I): CA 59.602 59.602 58.800 0.802 RESID 46 (I): CB 41.595 41.595 42.071 -0.476 RESID 46 (I): H 8.542 8.542 8.952 -0.410 RESID 47 (R): N 119.572 119.572 119.330 0.242 RESID 47 (R): HA 4.865 4.865 4.739 0.126 RESID 47 (R): C 178.511 178.511 178.054 0.457 RESID 47 (R): CA 54.508 54.508 54.672 -0.165 RESID 47 (R): CB 33.318 33.318 32.615 0.703 RESID 47 (R): H 9.488 9.488 9.536 -0.048 RESID 48 (Q): N 122.809 122.809 119.857 2.952 RESID 48 (Q): HA 3.818 3.818 4.027 -0.209 RESID 48 (Q): C 178.972 178.972 176.991 1.981 RESID 48 (Q): CA 60.527 60.527 59.083 1.444 RESID 48 (Q): CB 28.284 28.284 27.782 0.502 RESID 48 (Q): H 9.350 9.350 8.974 0.376 RESID 49 (D): N 115.682 115.682 120.687 -5.005 RESID 49 (D): HA 4.360 4.360 4.416 -0.056 RESID 49 (D): C 178.758 178.758 178.210 0.548 RESID 49 (D): CA 57.357 57.357 57.527 -0.170 RESID 49 (D): CB 40.483 40.483 39.805 0.678 RESID 49 (D): H 8.855 8.855 8.746 0.109 RESID 50 (D): N 117.926 117.926 119.517 -1.591 RESID 50 (D): HA 4.612 4.612 4.473 0.139 RESID 50 (D): C 177.865 177.865 178.498 -0.633 RESID 50 (D): CA 58.075 58.075 57.057 1.018 RESID 50 (D): CB 41.639 41.639 40.746 0.893 RESID 50 (D): H 7.519 7.519 8.188 -0.669 RESID 51 (L): N 118.893 118.893 121.353 -2.460 RESID 51 (L): HA 3.912 3.912 3.965 -0.053 RESID 51 (L): C 178.254 178.254 178.006 0.248 RESID 51 (L): CA 58.129 58.129 57.498 0.631 RESID 51 (L): CB 41.397 41.397 42.060 -0.663 RESID 51 (L): H 7.444 7.444 7.757 -0.313 RESID 52 (R): N 117.366 117.366 118.966 -1.600 RESID 52 (R): HA 3.910 3.910 3.870 0.040 RESID 52 (R): C 178.886 178.886 178.084 0.802 RESID 52 (R): CA 60.285 60.285 60.390 -0.105 RESID 52 (R): CB 29.818 29.818 30.002 -0.184 RESID 52 (R): H 7.757 7.757 8.115 -0.358 RESID 53 (T): N 118.266 118.266 115.651 2.615 RESID 53 (T): HA 3.924 3.924 4.029 -0.105 RESID 53 (T): C 176.626 176.626 176.517 0.109 RESID 53 (T): CA 67.001 67.001 66.034 0.967 RESID 53 (T): CB 68.759 68.759 68.268 0.491 RESID 53 (T): H 7.973 7.973 7.284 0.689 RESID 54 (L): N 122.030 122.030 121.812 0.218 RESID 54 (L): HA 3.809 3.809 3.410 0.399 RESID 54 (L): C 177.755 177.755 178.216 -0.461 RESID 54 (L): CA 57.823 57.823 58.013 -0.189 RESID 54 (L): CB 43.089 43.089 40.971 2.118 RESID 54 (L): H 8.355 8.355 7.854 0.501 RESID 55 (A): N 122.634 122.634 119.880 2.754 RESID 55 (A): HA 3.892 3.892 3.995 -0.103 RESID 55 (A): C 179.192 179.192 179.096 0.096 RESID 55 (A): CA 56.505 56.505 55.239 1.266 RESID 55 (A): CB 17.164 17.164 18.072 -0.908 RESID 55 (A): H 8.195 8.195 8.311 -0.116 RESID 56 (V): N 118.079 118.079 117.608 0.471 RESID 56 (V): HA 3.861 3.861 3.727 0.134 RESID 56 (V): C 180.389 180.389 177.899 2.490 RESID 56 (V): CA 66.587 66.587 65.726 0.861 RESID 56 (V): CB 31.693 31.693 31.395 0.298 RESID 56 (V): H 7.402 7.402 7.094 0.308 RESID 57 (I): N 122.536 122.536 119.544 2.992 RESID 57 (I): HA 3.604 3.604 3.629 -0.025 RESID 57 (I): C 177.942 177.942 177.350 0.592 RESID 57 (I): CA 65.843 65.843 64.438 1.405 RESID 57 (I): CB 38.386 38.386 37.819 0.567 RESID 57 (I): H 7.893 7.893 7.250 0.643 RESID 58 (Y): N 117.060 117.060 116.021 1.039 RESID 58 (Y): HA 4.131 4.131 4.509 -0.378 RESID 58 (Y): C 174.728 174.728 175.597 -0.869 RESID 58 (Y): CA 60.764 60.764 56.149 4.615 RESID 58 (Y): CB 39.027 39.027 38.437 0.590 RESID 58 (Y): H 8.319 8.319 7.317 1.002 RESID 59 (D): N 122.545 122.545 118.650 3.895 RESID 59 (D): HA 4.350 4.350 4.328 0.022 RESID 59 (D): C 174.853 174.853 174.859 -0.006 RESID 59 (D): CA 55.113 55.113 55.243 -0.130 RESID 59 (D): CB 39.812 39.812 39.698 0.114 RESID 59 (D): H 8.177 8.177 7.834 0.343 RESID 60 (Q): N 116.007 116.007 118.667 -2.660 RESID 60 (Q): HA 4.730 4.730 4.715 0.015 RESID 60 (Q): C 174.853 174.853 174.318 0.535 RESID 60 (Q): CA 53.513 53.513 52.936 0.577 RESID 60 (Q): CB 34.384 34.384 33.042 1.342 RESID 60 (Q): H 8.424 8.424 8.294 0.130 RESID 61 (S): N 116.009 116.009 116.208 -0.199 RESID 61 (S): HA 4.783 4.783 4.762 0.021 RESID 61 (S): CA 56.443 56.443 55.304 1.139 RESID 61 (S): CB 62.811 62.811 64.207 -1.395 RESID 61 (S): H 8.424 8.424 8.567 -0.143 RESID 62 (P): HA 4.036 4.036 4.166 -0.130 RESID 62 (P): C 179.161 179.161 178.414 0.747 RESID 62 (P): CA 66.496 66.496 65.126 1.369 RESID 62 (P): CB 31.780 31.780 31.856 -0.076 RESID 63 (S): N 114.103 114.103 112.815 1.288 RESID 63 (S): HA 4.838 4.838 4.129 0.709 RESID 63 (S): C 176.141 176.141 176.042 0.099 RESID 63 (S): CB 62.293 62.293 62.929 -0.637 RESID 63 (S): H 8.596 8.596 7.836 0.760 RESID 64 (V): N 125.461 125.461 121.175 4.286 RESID 64 (V): HA 3.561 3.561 3.772 -0.211 RESID 64 (V): C 178.754 178.754 177.511 1.243 RESID 64 (V): CA 66.432 66.432 65.250 1.182 RESID 64 (V): CB 32.017 32.017 30.959 1.058 RESID 64 (V): H 7.381 7.381 7.369 0.012 RESID 65 (L): N 121.843 121.843 122.336 -0.493 RESID 65 (L): HA 3.899 3.899 3.930 -0.031 RESID 65 (L): C 178.836 178.836 178.741 0.095 RESID 65 (L): CA 57.312 57.312 58.884 -1.572 RESID 65 (L): CB 41.255 41.255 40.718 0.537 RESID 65 (L): H 8.437 8.437 8.743 -0.306 RESID 66 (T): N 115.794 115.794 115.209 0.585 RESID 66 (T): HA 3.321 3.321 3.810 -0.489 RESID 66 (T): C 175.591 175.591 176.395 -0.804 RESID 66 (T): CA 69.056 69.056 67.570 1.486 RESID 66 (T): CB 67.992 67.992 68.363 -0.371 RESID 66 (T): H 8.079 8.079 8.255 -0.176 RESID 67 (E): N 118.543 118.543 121.651 -3.108 RESID 67 (E): HA 3.841 3.841 3.759 0.082 RESID 67 (E): C 179.342 179.342 178.706 0.636 RESID 67 (E): CA 59.225 59.225 59.692 -0.467 RESID 67 (E): CB 28.921 28.921 29.339 -0.418 RESID 67 (E): H 7.594 7.594 7.861 -0.267 RESID 68 (Q): N 120.882 120.882 119.488 1.394 RESID 68 (Q): HA 3.700 3.700 3.611 0.089 RESID 68 (Q): C 177.403 177.403 177.982 -0.579 RESID 68 (Q): CA 58.394 58.394 58.411 -0.017 RESID 68 (Q): CB 28.374 28.374 28.223 0.151 RESID 68 (Q): H 7.847 7.847 8.146 -0.299 RESID 69 (L): N 118.421 118.421 119.397 -0.976 RESID 69 (L): HA 3.473 3.473 3.700 -0.227 RESID 69 (L): C 180.177 180.177 179.502 0.675 RESID 69 (L): CA 58.413 58.413 57.645 0.768 RESID 69 (L): CB 40.971 40.971 40.881 0.090 RESID 69 (L): H 7.986 7.986 7.495 0.491 RESID 70 (I): N 121.346 121.346 120.689 0.657 RESID 70 (I): HA 4.160 4.160 3.966 0.194 RESID 70 (I): C 180.910 180.910 179.176 1.734 RESID 70 (I): CA 65.050 65.050 64.944 0.106 RESID 70 (I): CB 38.345 38.345 37.815 0.530 RESID 70 (I): H 8.262 8.262 8.269 -0.007 RESID 71 (S): N 120.236 120.236 116.299 3.937 RESID 71 (S): HA 4.273 4.273 4.216 0.057 RESID 71 (S): C 177.045 177.045 175.922 1.123 RESID 71 (S): CA 62.544 62.544 61.569 0.975 RESID 71 (S): CB 62.839 62.839 62.912 -0.073 RESID 71 (S): H 8.388 8.388 8.040 0.348 RESID 72 (W): N 119.364 119.364 119.046 0.318 RESID 72 (W): HA 4.926 4.926 4.667 0.259 RESID 72 (W): C 176.839 176.839 177.311 -0.472 RESID 72 (W): CA 55.764 55.764 57.177 -1.413 RESID 72 (W): CB 31.264 31.264 28.886 2.378 RESID 72 (W): H 8.066 8.066 8.071 -0.005 RESID 73 (G): N 106.514 106.514 106.061 0.453 RESID 73 (G): C 174.697 174.697 174.959 -0.262 RESID 73 (G): CA 45.403 45.403 45.534 -0.131 RESID 73 (G): H 8.242 8.242 7.697 0.545 RESID 74 (V): N 114.793 114.793 120.209 -5.416 RESID 74 (V): HA 4.197 4.197 4.090 0.107 RESID 74 (V): C 174.015 174.015 175.419 -1.404 RESID 74 (V): CA 63.113 63.113 64.486 -1.373 RESID 74 (V): CB 32.849 32.849 32.707 0.142 RESID 74 (V): H 7.834 7.834 8.252 -0.418 RESID 75 (L): N 118.357 118.357 120.019 -1.662 RESID 75 (L): HA 4.911 4.911 4.987 -0.076 RESID 75 (L): C 175.022 175.022 175.661 -0.639 RESID 75 (L): CA 52.632 52.632 52.754 -0.122 RESID 75 (L): CB 47.158 47.158 44.990 2.168 RESID 75 (L): H 6.898 6.898 7.729 -0.831 RESID 76 (D): N 122.400 122.400 123.560 -1.160 RESID 76 (D): HA 4.603 4.603 4.666 -0.063 RESID 76 (D): C 176.384 176.384 177.127 -0.743 RESID 76 (D): CA 54.383 54.383 53.908 0.475 RESID 76 (D): CB 43.227 43.227 43.265 -0.038 RESID 76 (D): H 8.412 8.412 8.764 -0.352 RESID 77 (A): N 123.828 123.828 128.185 -4.357 RESID 77 (A): HA 4.054 4.054 4.008 0.046 RESID 77 (A): C 179.068 179.068 179.347 -0.279 RESID 77 (A): CA 54.731 54.731 54.892 -0.161 RESID 77 (A): CB 18.749 18.749 18.880 -0.131 RESID 77 (A): H 8.601 8.601 8.589 0.012 RESID 78 (D): N 118.882 118.882 119.104 -0.222 RESID 78 (D): HA 4.513 4.513 4.345 0.168 RESID 78 (D): C 174.868 174.868 178.302 -3.434 RESID 78 (D): CA 56.278 56.278 57.585 -1.307 RESID 78 (D): CB 40.908 40.908 40.445 0.463 RESID 78 (D): H 8.791 8.791 8.213 0.578 RESID 79 (A): N 121.027 121.027 122.046 -1.019 RESID 79 (A): HA 4.001 4.001 4.114 -0.113 RESID 79 (A): C 178.803 178.803 179.257 -0.454 RESID 79 (A): CA 54.391 54.391 54.540 -0.149 RESID 79 (A): CB 19.920 19.920 18.399 1.521 RESID 79 (A): H 8.287 8.287 7.554 0.733 RESID 80 (R): N 115.805 115.805 117.007 -1.202 RESID 80 (R): HA 3.924 3.924 3.903 0.021 RESID 80 (R): C 178.254 178.254 177.747 0.507 RESID 80 (R): CA 59.229 59.229 59.092 0.138 RESID 80 (R): CB 30.257 30.257 29.570 0.687 RESID 80 (R): H 7.689 7.689 8.170 -0.481 RESID 81 (R): N 117.554 117.554 118.279 -0.725 RESID 81 (R): HA 4.206 4.206 4.597 -0.391 RESID 81 (R): C 177.214 177.214 176.896 0.318 RESID 81 (R): CA 57.693 57.693 57.486 0.207 RESID 81 (R): CB 30.242 30.242 30.042 0.200 RESID 81 (R): H 7.782 7.782 7.795 -0.013 RESID 82 (A): N 121.590 121.590 119.893 1.697 RESID 82 (A): HA 4.279 4.279 4.275 0.004 RESID 82 (A): C 177.798 177.798 178.008 -0.210 RESID 82 (A): CA 53.255 53.255 53.675 -0.420 RESID 82 (A): CB 19.563 19.563 19.314 0.249 RESID 82 (A): H 7.875 7.875 7.648 0.227 RESID 83 (V): N 114.483 114.483 116.353 -1.870 RESID 83 (V): HA 4.141 4.141 4.150 -0.009 RESID 83 (V): C 175.572 175.572 175.798 -0.226 RESID 83 (V): CA 62.041 62.041 63.100 -1.059 RESID 83 (V): CB 32.781 32.781 33.166 -0.385 RESID 83 (V): H 7.503 7.503 7.258 0.245 RESID 84 (A): N 125.870 125.870 122.026 3.844 RESID 84 (A): HA 4.321 4.321 4.666 -0.345 RESID 84 (A): C 177.696 177.696 175.362 2.334 RESID 84 (A): CA 52.771 52.771 51.522 1.250 RESID 84 (A): CB 19.512 19.512 20.901 -1.389 RESID 84 (A): H 7.876 7.876 8.274 -0.398 RESID 85 (S): N 114.965 114.965 118.590 -3.625 RESID 85 (S): HA 4.396 4.396 4.596 -0.200 RESID 85 (S): CA 58.393 58.393 57.230 1.163 RESID 85 (S): CB 63.915 63.915 64.438 -0.523 RESID 85 (S): H 8.521 8.521 8.475 0.046 RESID 86 (H): HA 4.666 4.666 4.451 0.215 RESID 86 (H): C 174.868 174.868 173.825 1.043 RESID 86 (H): CA 56.321 56.321 56.464 -0.143 RESID 86 (H): CB 30.312 30.312 28.664 1.648 RESID 87 (D): N 121.205 121.205 122.359 -1.154 RESID 87 (D): HA 4.603 4.603 4.706 -0.103 RESID 87 (D): C 175.917 175.917 176.446 -0.529 RESID 87 (D): CA 54.577 54.577 53.355 1.222 RESID 87 (D): CB 41.256 41.256 42.050 -0.794 RESID 87 (D): H 8.326 8.326 8.011 0.315 RESID 88 (E): N 121.167 121.167 118.432 2.735 RESID 88 (E): HA 4.317 4.317 4.417 -0.100 RESID 88 (E): C 175.455 175.455 176.261 -0.806 RESID 88 (E): CA 56.372 56.372 56.258 0.114 RESID 88 (E): CB 30.373 30.373 29.577 0.796 RESID 88 (E): H 8.352 8.352 8.792 -0.440 N HA C CA CB H RESID 6 (K): -1.906 -0.128 -1.051 0.261 0.040 0.293 RESID 7 (L): -2.660 0.209 -0.938 -0.541 1.697 -0.411 RESID 8 (V): -4.718 -0.133 -0.479 -0.903 2.729 -0.123 RESID 9 (L): -2.725 0.226 0.083 0.036 1.419 -0.013 RESID 10 (D): -1.332 0.158 -0.264 -0.827 -1.346 0.644 RESID 11 (L): -2.575 0.007 1.359 -0.603 -1.177 0.006 RESID 12 (E): 2.334 0.140 0.379 0.151 0.469 0.076 RESID 13 (R): 0.493 0.033 0.857 -0.494 -0.311 -1.112 RESID 14 (L): -0.246 -0.200 -1.850 -0.165 0.103 -0.074 RESID 15 (A): -1.053 -0.059 0.321 0.203 0.082 -0.531 RESID 16 (T): -5.817 0.220 -0.087 -1.709 0.784 0.345 RESID 17 (V): 3.556 0.069 ----- 0.894 0.637 0.125 RESID 18 (P): ----- -0.018 0.905 0.890 0.337 ----- RESID 19 (A): 3.016 -0.099 0.162 0.398 0.466 0.272 RESID 20 (E): 0.945 0.055 -0.192 0.823 -0.261 0.757 RESID 21 (K): -1.687 0.267 -0.678 0.128 0.514 -0.198 RESID 22 (A): -0.248 -0.429 -1.684 0.365 1.283 -0.293 RESID 23 (G): -1.741 ----- ----- 1.126 ----- 0.381 RESID 24 (P): ----- -0.283 1.244 0.840 0.159 ----- RESID 25 (L): -2.604 -0.311 -1.129 1.034 1.161 -0.325 RESID 26 (Q): 1.696 -0.131 0.998 0.435 -0.960 0.194 RESID 27 (R): -0.640 0.091 0.366 -0.079 0.274 0.821 RESID 28 (Y): 1.838 -0.045 0.667 1.108 1.162 0.564 RESID 29 (A): -0.971 -0.168 -0.541 -0.143 -0.009 0.368 RESID 30 (A): -2.264 0.381 1.352 -0.158 -0.166 -0.751 RESID 31 (T): -0.305 0.114 0.046 -0.424 0.267 0.429 RESID 32 (I): -0.572 0.156 0.695 1.111 0.412 -0.217 RESID 33 (Q): -0.037 -0.010 -0.392 0.318 1.005 -0.409 RESID 34 (S): -1.353 1.174 0.067 0.051 0.418 -0.232 RESID 35 (Q): 2.428 -0.002 -0.102 0.238 0.151 0.027 RESID 36 (R): -1.055 -0.099 -1.309 0.000 -0.202 -0.247 RESID 37 (G): 1.573 ----- -0.691 1.486 ----- -0.106 RESID 38 (D): -0.108 0.572 0.031 -1.450 2.109 -0.038 RESID 39 (Y): 4.029 0.505 2.276 -0.918 0.969 0.402 RESID 40 (N): 0.140 -0.209 1.556 1.701 -0.695 0.031 RESID 41 (G): -3.104 ----- 0.189 1.367 ----- -0.613 RESID 42 (K): 0.158 0.088 0.518 -0.399 0.037 0.492 RESID 43 (V): -0.686 0.328 0.369 -0.847 0.361 -0.068 RESID 44 (L): 0.597 -0.042 0.094 -0.138 1.066 -0.402 RESID 45 (S): 1.518 -0.142 0.378 1.538 0.151 0.385 RESID 46 (I): -2.224 -0.189 -0.112 0.802 -0.476 -0.410 RESID 47 (R): 0.242 0.126 0.457 -0.165 0.703 -0.048 RESID 48 (Q): 2.952 -0.209 1.981 1.444 0.502 0.376 RESID 49 (D): -5.005 -0.056 0.548 -0.170 0.678 0.109 RESID 50 (D): -1.591 0.139 -0.633 1.018 0.893 -0.669 RESID 51 (L): -2.460 -0.053 0.248 0.631 -0.663 -0.313 RESID 52 (R): -1.600 0.040 0.802 -0.105 -0.184 -0.358 RESID 53 (T): 2.615 -0.105 0.109 0.967 0.491 0.689 RESID 54 (L): 0.218 0.399 -0.461 -0.189 2.118 0.501 RESID 55 (A): 2.754 -0.103 0.096 1.266 -0.908 -0.116 RESID 56 (V): 0.471 0.134 2.490 0.861 0.298 0.308 RESID 57 (I): 2.992 -0.025 0.592 1.405 0.567 0.643 RESID 58 (Y): 1.039 -0.378 -0.869 4.615 0.590 1.002 RESID 59 (D): 3.895 0.022 -0.006 -0.130 0.114 0.343 RESID 60 (Q): -2.660 0.015 0.535 0.577 1.342 0.130 RESID 61 (S): -0.199 0.021 ----- 1.139 -1.395 -0.143 RESID 62 (P): ----- -0.130 0.747 1.369 -0.076 ----- RESID 63 (S): 1.288 0.709 0.099 ----- -0.637 0.760 RESID 64 (V): 4.286 -0.211 1.243 1.182 1.058 0.012 RESID 65 (L): -0.493 -0.031 0.095 -1.572 0.537 -0.306 RESID 66 (T): 0.585 -0.489 -0.804 1.486 -0.371 -0.176 RESID 67 (E): -3.108 0.082 0.636 -0.467 -0.418 -0.267 RESID 68 (Q): 1.394 0.089 -0.579 -0.017 0.151 -0.299 RESID 69 (L): -0.976 -0.227 0.675 0.768 0.090 0.491 RESID 70 (I): 0.657 0.194 1.734 0.106 0.530 -0.007 RESID 71 (S): 3.937 0.057 1.123 0.975 -0.073 0.348 RESID 72 (W): 0.318 0.259 -0.472 -1.413 2.378 -0.005 RESID 73 (G): 0.453 ----- -0.262 -0.131 ----- 0.545 RESID 74 (V): -5.416 0.107 -1.404 -1.373 0.142 -0.418 RESID 75 (L): -1.662 -0.076 -0.639 -0.122 2.168 -0.831 RESID 76 (D): -1.160 -0.063 -0.743 0.475 -0.038 -0.352 RESID 77 (A): -4.357 0.046 -0.279 -0.161 -0.131 0.012 RESID 78 (D): -0.222 0.168 -3.434 -1.307 0.463 0.578 RESID 79 (A): -1.019 -0.113 -0.454 -0.149 1.521 0.733 RESID 80 (R): -1.202 0.021 0.507 0.138 0.687 -0.481 RESID 81 (R): -0.725 -0.391 0.318 0.207 0.200 -0.013 RESID 82 (A): 1.697 0.004 -0.210 -0.420 0.249 0.227 RESID 83 (V): -1.870 -0.009 -0.226 -1.059 -0.385 0.245 RESID 84 (A): 3.844 -0.345 2.334 1.250 -1.389 -0.398 RESID 85 (S): -3.625 -0.200 ----- 1.163 -0.523 0.046 RESID 86 (H): ----- 0.215 1.043 -0.143 1.648 ----- RESID 87 (D): -1.154 -0.103 -0.529 1.222 -0.794 0.315 RESID 88 (E): 2.735 -0.100 -0.806 0.114 0.796 -0.440 DATA CS_STAT_INFO N RMS: 2.315 ppm Count: 79 Average Difference: 0.259 +/- 2.315 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 88 Average Difference: -0.030 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.969 ppm Count: 80 Average Difference: -0.112 +/- 0.969 ppm DATA CS_STAT_INFO CA RMS: 0.990 ppm Count: 83 Average Difference: -0.270 +/- 0.958 ppm DATA CS_STAT_INFO CB RMS: 0.914 ppm Count: 80 Average Difference: -0.350 +/- 0.850 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 79 Average Difference: -0.036 +/- 0.427 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 5 (P): HA 4.401 4.401 4.396 0.005 RESID 5 (P): C 176.334 176.334 176.013 0.321 RESID 5 (P): CA 62.783 62.783 62.547 0.236 RESID 5 (P): CB 32.354 32.354 32.375 -0.021 RESID 6 (K): N 121.980 121.980 123.132 -1.152 RESID 6 (K): HA 4.374 4.374 4.319 0.055 RESID 6 (K): C 175.715 175.715 176.431 -0.716 RESID 6 (K): CA 56.172 56.172 55.322 0.850 RESID 6 (K): CB 33.270 33.270 31.872 1.398 RESID 6 (K): H 8.546 8.546 8.276 0.270 RESID 7 (L): N 125.018 125.018 127.777 -2.759 RESID 7 (L): HA 4.523 4.523 4.417 0.106 RESID 7 (L): C 174.994 174.994 175.744 -0.750 RESID 7 (L): CA 54.050 54.050 54.664 -0.614 RESID 7 (L): CB 43.171 43.171 41.877 1.294 RESID 7 (L): H 8.620 8.620 8.060 0.560 RESID 8 (V): N 121.522 121.522 124.924 -3.402 RESID 8 (V): HA 4.547 4.547 4.518 0.029 RESID 8 (V): C 175.042 175.042 175.157 -0.115 RESID 8 (V): CA 61.206 61.206 61.492 -0.286 RESID 8 (V): CB 34.596 34.596 32.578 2.018 RESID 8 (V): H 8.084 8.084 8.270 -0.186 RESID 9 (L): N 126.312 126.312 129.806 -3.494 RESID 9 (L): HA 4.940 4.940 5.020 -0.080 RESID 9 (L): C 175.831 175.831 175.989 -0.158 RESID 9 (L): CA 53.546 53.546 53.452 0.094 RESID 9 (L): CB 44.233 44.233 43.191 1.042 RESID 9 (L): H 9.137 9.137 9.317 -0.180 RESID 10 (D): N 123.236 123.236 125.622 -2.386 RESID 10 (D): HA 4.848 4.848 4.816 0.032 RESID 10 (D): C 176.685 176.685 177.087 -0.402 RESID 10 (D): CA 53.593 53.593 55.406 -1.813 RESID 10 (D): CB 40.820 40.820 41.117 -0.297 RESID 10 (D): H 9.002 9.002 8.468 0.534 RESID 11 (L): N 124.059 124.059 125.642 -1.583 RESID 11 (L): HA 4.066 4.066 3.980 0.086 RESID 11 (L): C 180.169 180.169 178.636 1.533 RESID 11 (L): CA 57.013 57.013 58.177 -1.164 RESID 11 (L): CB 40.850 40.850 41.951 -1.101 RESID 11 (L): H 8.273 8.273 8.523 -0.250 RESID 12 (E): N 121.967 121.967 118.167 3.800 RESID 12 (E): HA 4.174 4.174 3.943 0.231 RESID 12 (E): C 179.719 179.719 178.820 0.899 RESID 12 (E): CA 59.628 59.628 59.672 -0.044 RESID 12 (E): CB 29.560 29.560 29.272 0.288 RESID 12 (E): H 8.273 8.273 7.633 0.640 RESID 13 (R): N 119.595 119.595 120.106 -0.511 RESID 13 (R): HA 4.172 4.172 4.189 -0.017 RESID 13 (R): C 179.909 179.909 178.919 0.990 RESID 13 (R): CA 57.311 57.311 57.987 -0.676 RESID 13 (R): CB 29.555 29.555 29.727 -0.172 RESID 13 (R): H 8.081 8.081 8.130 -0.049 RESID 14 (L): N 120.325 120.325 121.211 -0.886 RESID 14 (L): HA 3.947 3.947 4.159 -0.212 RESID 14 (L): C 177.166 177.166 178.128 -0.962 RESID 14 (L): CA 57.574 57.574 57.349 0.225 RESID 14 (L): CB 41.798 41.798 41.873 -0.075 RESID 14 (L): H 8.205 8.205 8.284 -0.079 RESID 15 (A): N 117.835 117.835 118.499 -0.664 RESID 15 (A): HA 4.125 4.125 4.235 -0.110 RESID 15 (A): C 178.500 178.500 177.902 0.598 RESID 15 (A): CA 54.320 54.320 53.591 0.729 RESID 15 (A): CB 18.712 18.712 18.558 0.154 RESID 15 (A): H 7.265 7.265 7.642 -0.377 RESID 16 (T): N 105.967 105.967 112.807 -6.840 RESID 16 (T): HA 4.378 4.378 4.394 -0.016 RESID 16 (T): C 174.639 174.639 174.150 0.489 RESID 16 (T): CA 61.642 61.642 62.511 -0.869 RESID 16 (T): CB 69.957 69.957 69.485 0.472 RESID 16 (T): H 7.530 7.530 7.535 -0.005 RESID 17 (V): N 126.962 126.962 124.697 2.265 RESID 17 (V): HA 3.985 3.985 4.169 -0.184 RESID 17 (V): CA 60.535 60.535 58.668 1.867 RESID 17 (V): CB 32.388 32.388 32.359 0.028 RESID 17 (V): H 7.208 7.208 7.312 -0.104 RESID 18 (P): HA 4.268 4.268 4.350 -0.082 RESID 18 (P): C 178.094 178.094 177.293 0.801 RESID 18 (P): CA 63.848 63.848 62.256 1.592 RESID 18 (P): CB 32.711 32.711 32.587 0.124 RESID 19 (A): N 128.383 128.383 124.337 4.046 RESID 19 (A): HA 3.944 3.944 4.040 -0.096 RESID 19 (A): C 180.008 180.008 179.674 0.334 RESID 19 (A): CA 55.317 55.317 54.729 0.588 RESID 19 (A): CB 18.914 18.914 18.270 0.644 RESID 19 (A): H 8.872 8.872 8.511 0.361 RESID 20 (E): N 118.522 118.522 118.129 0.393 RESID 20 (E): HA 4.114 4.114 4.099 0.015 RESID 20 (E): C 177.573 177.573 177.405 0.168 RESID 20 (E): CA 59.636 59.636 58.606 1.030 RESID 20 (E): CB 28.838 28.838 28.825 0.013 RESID 20 (E): H 9.459 9.459 8.860 0.599 RESID 21 (K): N 115.147 115.147 117.247 -2.100 RESID 21 (K): HA 4.652 4.652 4.448 0.204 RESID 21 (K): C 177.045 177.045 177.129 -0.084 RESID 21 (K): CA 56.987 56.987 56.958 0.029 RESID 21 (K): CB 33.952 33.952 34.803 -0.851 RESID 21 (K): H 7.441 7.441 7.659 -0.218 RESID 22 (A): N 119.898 119.898 120.347 -0.449 RESID 22 (A): HA 4.144 4.144 4.563 -0.419 RESID 22 (A): C 177.520 177.520 178.552 -1.032 RESID 22 (A): CA 53.181 53.181 51.581 1.600 RESID 22 (A): CB 20.231 20.231 19.331 0.900 RESID 22 (A): H 8.096 8.096 8.174 -0.078 RESID 23 (G): N 107.148 107.148 109.308 -2.160 RESID 23 (G): CA 49.012 49.012 48.257 0.755 RESID 23 (G): H 8.484 8.484 8.082 0.402 RESID 24 (P): HA 4.174 4.174 4.373 -0.199 RESID 24 (P): C 179.318 179.318 178.108 1.210 RESID 24 (P): CA 65.953 65.953 65.277 0.676 RESID 24 (P): CB 31.371 31.371 31.384 -0.013 RESID 25 (L): N 118.416 118.416 119.379 -0.963 RESID 25 (L): HA 4.356 4.356 4.315 0.041 RESID 25 (L): C 177.871 177.871 178.667 -0.796 RESID 25 (L): CA 57.935 57.935 57.042 0.893 RESID 25 (L): CB 42.350 42.350 41.342 1.008 RESID 25 (L): H 7.394 7.394 7.565 -0.171 RESID 26 (Q): N 119.819 119.819 118.502 1.317 RESID 26 (Q): HA 3.894 3.894 3.965 -0.071 RESID 26 (Q): C 179.865 179.865 178.742 1.123 RESID 26 (Q): CA 59.771 59.771 59.610 0.161 RESID 26 (Q): CB 27.554 27.554 28.382 -0.828 RESID 26 (Q): H 8.885 8.885 8.683 0.202 RESID 27 (R): N 119.761 119.761 120.209 -0.448 RESID 27 (R): HA 4.141 4.141 4.050 0.091 RESID 27 (R): C 178.950 178.950 178.798 0.152 RESID 27 (R): CA 59.636 59.636 59.720 -0.084 RESID 27 (R): CB 30.416 30.416 30.274 0.142 RESID 27 (R): H 8.694 8.694 7.893 0.801 RESID 28 (Y): N 122.540 122.540 121.398 1.142 RESID 28 (Y): HA 4.171 4.171 4.223 -0.052 RESID 28 (Y): C 177.843 177.843 177.168 0.675 RESID 28 (Y): CA 62.278 62.278 61.568 0.710 RESID 28 (Y): CB 39.713 39.713 38.565 1.148 RESID 28 (Y): H 8.211 8.211 8.513 -0.302 RESID 29 (A): N 120.477 120.477 121.228 -0.751 RESID 29 (A): HA 3.762 3.762 3.902 -0.140 RESID 29 (A): C 178.739 178.739 179.327 -0.588 RESID 29 (A): CA 55.185 55.185 55.259 -0.074 RESID 29 (A): CB 17.929 17.929 17.956 -0.027 RESID 29 (A): H 9.065 9.065 8.647 0.418 RESID 30 (A): N 118.596 118.596 120.908 -2.312 RESID 30 (A): HA 4.287 4.287 4.473 -0.186 RESID 30 (A): C 180.895 180.895 179.689 1.206 RESID 30 (A): CA 55.076 55.076 54.690 0.386 RESID 30 (A): CB 18.086 18.086 18.380 -0.294 RESID 30 (A): H 7.741 7.741 8.294 -0.553 RESID 31 (T): N 116.024 116.024 117.427 -1.403 RESID 31 (T): HA 3.995 3.995 4.026 -0.031 RESID 31 (T): C 176.687 176.687 176.471 0.216 RESID 31 (T): CA 66.452 66.452 66.585 -0.133 RESID 31 (T): CB 68.867 68.867 68.815 0.052 RESID 31 (T): H 7.914 7.914 8.053 -0.139 RESID 32 (I): N 121.094 121.094 121.570 -0.476 RESID 32 (I): HA 3.815 3.815 3.604 0.211 RESID 32 (I): C 178.583 178.583 177.927 0.656 RESID 32 (I): CA 64.153 64.153 63.428 0.725 RESID 32 (I): CB 36.940 36.940 36.472 0.468 RESID 32 (I): H 7.846 7.846 8.108 -0.262 RESID 33 (Q): N 119.832 119.832 119.419 0.413 RESID 33 (Q): HA 3.839 3.839 3.880 -0.041 RESID 33 (Q): C 178.264 178.264 178.679 -0.415 RESID 33 (Q): CA 59.858 59.858 59.602 0.256 RESID 33 (Q): CB 29.365 29.365 28.561 0.804 RESID 33 (Q): H 8.374 8.374 8.348 0.026 RESID 34 (S): N 112.726 112.726 114.675 -1.949 RESID 34 (S): HA 4.333 4.333 4.171 0.162 RESID 34 (S): C 176.817 176.817 177.065 -0.248 RESID 34 (S): CA 60.915 60.915 61.582 -0.667 RESID 34 (S): CB 63.235 63.235 63.067 0.168 RESID 34 (S): H 7.816 7.816 8.084 -0.268 RESID 35 (Q): N 120.724 120.724 121.176 -0.452 RESID 35 (Q): HA 4.194 4.194 4.152 0.042 RESID 35 (Q): C 177.930 177.930 178.121 -0.191 RESID 35 (Q): CA 58.109 58.109 57.825 0.284 RESID 35 (Q): CB 29.188 29.188 28.487 0.701 RESID 35 (Q): H 8.034 8.034 8.170 -0.136 RESID 36 (R): N 116.267 116.267 118.802 -2.535 RESID 36 (R): HA 4.398 4.398 4.225 0.173 RESID 36 (R): C 177.013 177.013 177.092 -0.079 RESID 36 (R): CA 56.424 56.424 56.616 -0.192 RESID 36 (R): CB 31.418 31.418 31.213 0.205 RESID 36 (R): H 8.091 8.091 8.193 -0.102 RESID 37 (G): N 109.299 109.299 106.895 2.404 RESID 37 (G): C 173.661 173.661 173.799 -0.138 RESID 37 (G): CA 46.270 46.270 44.896 1.374 RESID 37 (G): H 7.972 7.972 7.807 0.165 RESID 38 (D): N 119.246 119.246 120.088 -0.842 RESID 38 (D): HA 4.715 4.715 4.678 0.037 RESID 38 (D): C 175.405 175.405 175.101 0.304 RESID 38 (D): CA 53.171 53.171 51.691 1.480 RESID 38 (D): CB 41.640 41.640 42.937 -1.297 RESID 38 (D): H 7.838 7.838 8.253 -0.415 RESID 39 (Y): N 121.210 121.210 117.386 3.824 RESID 39 (Y): HA 4.527 4.527 4.724 -0.197 RESID 39 (Y): C 176.937 176.937 174.148 2.789 RESID 39 (Y): CA 58.128 58.128 56.224 1.904 RESID 39 (Y): CB 38.588 38.588 38.567 0.021 RESID 39 (Y): H 8.202 8.202 7.680 0.522 RESID 40 (N): N 120.622 120.622 121.561 -0.939 RESID 40 (N): HA 4.619 4.619 4.702 -0.083 RESID 40 (N): C 175.853 175.853 175.677 0.176 RESID 40 (N): CA 54.383 54.383 53.652 0.731 RESID 40 (N): CB 39.506 39.506 38.372 1.134 RESID 40 (N): H 8.393 8.393 8.454 -0.061 RESID 41 (G): N 107.971 107.971 112.413 -4.442 RESID 41 (G): C 173.926 173.926 174.001 -0.075 RESID 41 (G): CA 45.930 45.930 44.706 1.224 RESID 41 (G): H 8.103 8.103 8.241 -0.138 RESID 42 (K): N 119.472 119.472 118.717 0.755 RESID 42 (K): HA 4.489 4.489 4.634 -0.145 RESID 42 (K): C 176.201 176.201 176.015 0.186 RESID 42 (K): CA 57.709 57.709 56.870 0.839 RESID 42 (K): CB 34.345 34.345 33.906 0.439 RESID 42 (K): H 8.652 8.652 7.971 0.681 RESID 43 (V): N 112.852 112.852 114.008 -1.156 RESID 43 (V): HA 5.330 5.330 5.115 0.215 RESID 43 (V): C 174.906 174.906 174.056 0.850 RESID 43 (V): CA 59.264 59.264 60.320 -1.056 RESID 43 (V): CB 35.953 35.953 35.948 0.005 RESID 43 (V): H 7.840 7.840 8.227 -0.387 RESID 44 (L): N 123.642 123.642 121.289 2.353 RESID 44 (L): HA 4.789 4.789 4.878 -0.089 RESID 44 (L): C 175.260 175.260 174.383 0.877 RESID 44 (L): CA 53.876 53.876 54.612 -0.737 RESID 44 (L): CB 47.498 47.498 46.588 0.910 RESID 44 (L): H 8.610 8.610 9.038 -0.428 RESID 45 (S): N 124.267 124.267 121.128 3.139 RESID 45 (S): HA 5.052 5.052 5.772 -0.720 RESID 45 (S): C 174.246 174.246 174.235 0.011 RESID 45 (S): CA 58.852 58.852 56.291 2.561 RESID 45 (S): CB 63.509 63.509 63.758 -0.249 RESID 45 (S): H 9.111 9.111 8.384 0.727 RESID 46 (I): N 118.924 118.924 123.388 -4.464 RESID 46 (I): HA 4.780 4.780 4.617 0.163 RESID 46 (I): C 174.199 174.199 174.120 0.079 RESID 46 (I): CA 59.602 59.602 58.984 0.618 RESID 46 (I): CB 41.595 41.595 40.210 1.385 RESID 46 (I): H 8.542 8.542 8.735 -0.193 RESID 47 (R): N 119.572 119.572 119.710 -0.138 RESID 47 (R): HA 4.865 4.865 4.792 0.073 RESID 47 (R): C 178.511 178.511 178.101 0.410 RESID 47 (R): CA 54.508 54.508 53.718 0.790 RESID 47 (R): CB 33.318 33.318 31.198 2.119 RESID 47 (R): H 9.488 9.488 9.098 0.390 RESID 48 (Q): N 122.809 122.809 120.349 2.460 RESID 48 (Q): HA 3.818 3.818 4.108 -0.290 RESID 48 (Q): C 178.972 178.972 177.993 0.979 RESID 48 (Q): CA 60.527 60.527 59.290 1.237 RESID 48 (Q): CB 28.284 28.284 28.229 0.055 RESID 48 (Q): H 9.350 9.350 8.802 0.548 RESID 49 (D): N 115.682 115.682 120.101 -4.419 RESID 49 (D): HA 4.360 4.360 4.432 -0.072 RESID 49 (D): C 178.758 178.758 178.245 0.513 RESID 49 (D): CA 57.357 57.357 57.655 -0.298 RESID 49 (D): CB 40.483 40.483 40.139 0.344 RESID 49 (D): H 8.855 8.855 8.760 0.095 RESID 50 (D): N 117.926 117.926 120.747 -2.821 RESID 50 (D): HA 4.612 4.612 4.424 0.188 RESID 50 (D): C 177.865 177.865 178.267 -0.402 RESID 50 (D): CA 58.075 58.075 57.468 0.607 RESID 50 (D): CB 41.639 41.639 40.496 1.143 RESID 50 (D): H 7.519 7.519 8.259 -0.740 RESID 51 (L): N 118.893 118.893 121.312 -2.419 RESID 51 (L): HA 3.912 3.912 3.934 -0.022 RESID 51 (L): C 178.254 178.254 178.257 -0.003 RESID 51 (L): CA 58.129 58.129 58.177 -0.048 RESID 51 (L): CB 41.397 41.397 41.848 -0.451 RESID 51 (L): H 7.444 7.444 7.919 -0.475 RESID 52 (R): N 117.366 117.366 115.918 1.448 RESID 52 (R): HA 3.910 3.910 4.098 -0.188 RESID 52 (R): C 178.886 178.886 178.444 0.442 RESID 52 (R): CA 60.285 60.285 58.382 1.903 RESID 52 (R): CB 29.818 29.818 29.358 0.460 RESID 52 (R): H 7.757 7.757 8.060 -0.303 RESID 53 (T): N 118.266 118.266 116.695 1.571 RESID 53 (T): HA 3.924 3.924 4.205 -0.281 RESID 53 (T): C 176.626 176.626 176.086 0.540 RESID 53 (T): CA 67.001 67.001 65.230 1.772 RESID 53 (T): CB 68.759 68.759 69.269 -0.510 RESID 53 (T): H 7.973 7.973 7.581 0.392 RESID 54 (L): N 122.030 122.030 122.176 -0.146 RESID 54 (L): HA 3.809 3.809 3.299 0.510 RESID 54 (L): C 177.755 177.755 178.173 -0.418 RESID 54 (L): CA 57.823 57.823 57.934 -0.111 RESID 54 (L): CB 43.089 43.089 40.849 2.240 RESID 54 (L): H 8.355 8.355 8.467 -0.112 RESID 55 (A): N 122.634 122.634 120.287 2.347 RESID 55 (A): HA 3.892 3.892 3.876 0.016 RESID 55 (A): C 179.192 179.192 179.228 -0.036 RESID 55 (A): CA 56.505 56.505 55.185 1.320 RESID 55 (A): CB 17.164 17.164 17.990 -0.826 RESID 55 (A): H 8.195 8.195 7.844 0.351 RESID 56 (V): N 118.079 118.079 118.244 -0.165 RESID 56 (V): HA 3.861 3.861 3.630 0.231 RESID 56 (V): C 180.389 180.389 178.854 1.535 RESID 56 (V): CA 66.587 66.587 65.806 0.781 RESID 56 (V): CB 31.693 31.693 31.762 -0.069 RESID 56 (V): H 7.402 7.402 7.355 0.047 RESID 57 (I): N 122.536 122.536 120.915 1.621 RESID 57 (I): HA 3.604 3.604 3.592 0.012 RESID 57 (I): C 177.942 177.942 177.151 0.791 RESID 57 (I): CA 65.843 65.843 64.715 1.128 RESID 57 (I): CB 38.386 38.386 37.675 0.711 RESID 57 (I): H 7.893 7.893 7.411 0.482 RESID 58 (Y): N 117.060 117.060 114.901 2.159 RESID 58 (Y): HA 4.131 4.131 4.553 -0.422 RESID 58 (Y): C 174.728 174.728 175.369 -0.641 RESID 58 (Y): CA 60.764 60.764 55.853 4.911 RESID 58 (Y): CB 39.027 39.027 37.529 1.498 RESID 58 (Y): H 8.319 8.319 7.458 0.861 RESID 59 (D): N 122.545 122.545 117.798 4.747 RESID 59 (D): HA 4.350 4.350 4.387 -0.037 RESID 59 (D): C 174.853 174.853 175.327 -0.474 RESID 59 (D): CA 55.113 55.113 55.645 -0.532 RESID 59 (D): CB 39.812 39.812 40.404 -0.592 RESID 59 (D): H 8.177 8.177 7.884 0.293 RESID 60 (Q): N 116.007 116.007 117.746 -1.739 RESID 60 (Q): HA 4.730 4.730 4.676 0.054 RESID 60 (Q): C 174.853 174.853 175.326 -0.473 RESID 60 (Q): CA 53.513 53.513 54.147 -0.634 RESID 60 (Q): CB 34.384 34.384 31.743 2.641 RESID 60 (Q): H 8.424 8.424 8.335 0.089 RESID 61 (S): N 116.009 116.009 116.996 -0.987 RESID 61 (S): HA 4.783 4.783 4.786 -0.003 RESID 61 (S): CA 56.443 56.443 55.611 0.832 RESID 61 (S): CB 62.811 62.811 62.833 -0.022 RESID 61 (S): H 8.424 8.424 8.492 -0.068 RESID 62 (P): HA 4.036 4.036 4.102 -0.066 RESID 62 (P): C 179.161 179.161 178.619 0.542 RESID 62 (P): CA 66.496 66.496 66.127 0.369 RESID 62 (P): CB 31.780 31.780 31.773 0.007 RESID 63 (S): N 114.103 114.103 113.001 1.102 RESID 63 (S): HA 4.838 4.838 4.227 0.611 RESID 63 (S): C 176.141 176.141 176.560 -0.419 RESID 63 (S): CB 62.293 62.293 62.103 0.190 RESID 63 (S): H 8.596 8.596 8.491 0.105 RESID 64 (V): N 125.461 125.461 119.988 5.473 RESID 64 (V): HA 3.561 3.561 4.038 -0.477 RESID 64 (V): C 178.754 178.754 177.534 1.220 RESID 64 (V): CA 66.432 66.432 65.029 1.403 RESID 64 (V): CB 32.017 32.017 31.195 0.822 RESID 64 (V): H 7.381 7.381 7.348 0.033 RESID 65 (L): N 121.843 121.843 122.106 -0.263 RESID 65 (L): HA 3.899 3.899 4.074 -0.175 RESID 65 (L): C 178.836 178.836 178.526 0.310 RESID 65 (L): CA 57.312 57.312 58.595 -1.283 RESID 65 (L): CB 41.255 41.255 40.663 0.591 RESID 65 (L): H 8.437 8.437 8.383 0.054 RESID 66 (T): N 115.794 115.794 115.907 -0.113 RESID 66 (T): HA 3.321 3.321 3.851 -0.530 RESID 66 (T): C 175.591 175.591 176.687 -1.096 RESID 66 (T): CA 69.056 69.056 67.393 1.663 RESID 66 (T): CB 67.992 67.992 68.444 -0.452 RESID 66 (T): H 8.079 8.079 8.163 -0.084 RESID 67 (E): N 118.543 118.543 121.150 -2.607 RESID 67 (E): HA 3.841 3.841 3.831 0.010 RESID 67 (E): C 179.342 179.342 178.830 0.512 RESID 67 (E): CA 59.225 59.225 59.483 -0.258 RESID 67 (E): CB 28.921 28.921 29.268 -0.347 RESID 67 (E): H 7.594 7.594 8.121 -0.527 RESID 68 (Q): N 120.882 120.882 118.938 1.944 RESID 68 (Q): HA 3.700 3.700 3.615 0.085 RESID 68 (Q): C 177.403 177.403 178.269 -0.866 RESID 68 (Q): CA 58.394 58.394 58.057 0.337 RESID 68 (Q): CB 28.374 28.374 27.934 0.440 RESID 68 (Q): H 7.847 7.847 8.044 -0.197 RESID 69 (L): N 118.421 118.421 119.609 -1.188 RESID 69 (L): HA 3.473 3.473 3.611 -0.138 RESID 69 (L): C 180.177 180.177 179.334 0.843 RESID 69 (L): CA 58.413 58.413 57.437 0.976 RESID 69 (L): CB 40.971 40.971 40.929 0.042 RESID 69 (L): H 7.986 7.986 7.336 0.650 RESID 70 (I): N 121.346 121.346 119.372 1.974 RESID 70 (I): HA 4.160 4.160 4.031 0.129 RESID 70 (I): C 180.910 180.910 179.114 1.796 RESID 70 (I): CA 65.050 65.050 64.603 0.448 RESID 70 (I): CB 38.345 38.345 37.939 0.406 RESID 70 (I): H 8.262 8.262 7.690 0.572 RESID 71 (S): N 120.236 120.236 117.592 2.644 RESID 71 (S): HA 4.273 4.273 4.236 0.037 RESID 71 (S): C 177.045 177.045 176.069 0.976 RESID 71 (S): CA 62.544 62.544 60.772 1.772 RESID 71 (S): CB 62.839 62.839 62.542 0.297 RESID 71 (S): H 8.388 8.388 8.304 0.084 RESID 72 (W): N 119.364 119.364 120.229 -0.865 RESID 72 (W): HA 4.926 4.926 4.811 0.115 RESID 72 (W): C 176.839 176.839 176.832 0.007 RESID 72 (W): CA 55.764 55.764 55.760 0.004 RESID 72 (W): CB 31.264 31.264 29.354 1.910 RESID 72 (W): H 8.066 8.066 7.588 0.478 RESID 73 (G): N 106.514 106.514 106.266 0.248 RESID 73 (G): C 174.697 174.697 175.107 -0.410 RESID 73 (G): CA 45.403 45.403 46.463 -1.060 RESID 73 (G): H 8.242 8.242 7.694 0.548 RESID 74 (V): N 114.793 114.793 117.967 -3.174 RESID 74 (V): HA 4.197 4.197 4.115 0.082 RESID 74 (V): C 174.015 174.015 175.227 -1.212 RESID 74 (V): CA 63.113 63.113 64.281 -1.169 RESID 74 (V): CB 32.849 32.849 32.849 -0.000 RESID 74 (V): H 7.834 7.834 8.052 -0.218 RESID 75 (L): N 118.357 118.357 119.412 -1.055 RESID 75 (L): HA 4.911 4.911 5.008 -0.097 RESID 75 (L): C 175.022 175.022 175.366 -0.344 RESID 75 (L): CA 52.632 52.632 52.640 -0.008 RESID 75 (L): CB 47.158 47.158 45.470 1.688 RESID 75 (L): H 6.898 6.898 7.648 -0.750 RESID 76 (D): N 122.400 122.400 124.318 -1.918 RESID 76 (D): HA 4.603 4.603 4.565 0.038 RESID 76 (D): C 176.384 176.384 176.620 -0.236 RESID 76 (D): CA 54.383 54.383 54.843 -0.460 RESID 76 (D): CB 43.227 43.227 42.974 0.253 RESID 76 (D): H 8.412 8.412 8.850 -0.438 RESID 77 (A): N 123.828 123.828 128.968 -5.140 RESID 77 (A): HA 4.054 4.054 4.072 -0.018 RESID 77 (A): C 179.068 179.068 179.150 -0.082 RESID 77 (A): CA 54.731 54.731 54.585 0.146 RESID 77 (A): CB 18.749 18.749 19.029 -0.280 RESID 77 (A): H 8.601 8.601 8.719 -0.118 RESID 78 (D): N 118.882 118.882 118.702 0.180 RESID 78 (D): HA 4.513 4.513 4.423 0.090 RESID 78 (D): C 174.868 174.868 178.032 -3.164 RESID 78 (D): CA 56.278 56.278 56.215 0.063 RESID 78 (D): CB 40.908 40.908 40.848 0.060 RESID 78 (D): H 8.791 8.791 8.673 0.118 RESID 79 (A): N 121.027 121.027 123.573 -2.546 RESID 79 (A): HA 4.001 4.001 3.908 0.093 RESID 79 (A): C 178.803 178.803 178.863 -0.060 RESID 79 (A): CA 54.391 54.391 55.295 -0.904 RESID 79 (A): CB 19.920 19.920 18.486 1.434 RESID 79 (A): H 8.287 8.287 7.546 0.741 RESID 80 (R): N 115.805 115.805 117.368 -1.563 RESID 80 (R): HA 3.924 3.924 4.058 -0.134 RESID 80 (R): C 178.254 178.254 178.409 -0.155 RESID 80 (R): CA 59.229 59.229 58.009 1.220 RESID 80 (R): CB 30.257 30.257 29.151 1.106 RESID 80 (R): H 7.689 7.689 7.689 -0.000 RESID 81 (R): N 117.554 117.554 120.798 -3.244 RESID 81 (R): HA 4.206 4.206 4.129 0.077 RESID 81 (R): C 177.214 177.214 178.032 -0.818 RESID 81 (R): CA 57.693 57.693 59.088 -1.395 RESID 81 (R): CB 30.242 30.242 30.225 0.017 RESID 81 (R): H 7.782 7.782 8.010 -0.228 RESID 82 (A): N 121.590 121.590 122.277 -0.687 RESID 82 (A): HA 4.279 4.279 4.229 0.050 RESID 82 (A): C 177.798 177.798 180.312 -2.514 RESID 82 (A): CA 53.255 53.255 54.752 -1.497 RESID 82 (A): CB 19.563 19.563 18.360 1.202 RESID 82 (A): H 7.875 7.875 7.625 0.250 RESID 83 (V): N 114.483 114.483 117.595 -3.112 RESID 83 (V): HA 4.141 4.141 3.845 0.296 RESID 83 (V): C 175.572 175.572 176.490 -0.918 RESID 83 (V): CA 62.041 62.041 64.295 -2.254 RESID 83 (V): CB 32.781 32.781 31.518 1.263 RESID 83 (V): H 7.503 7.503 7.796 -0.293 RESID 84 (A): N 125.870 125.870 121.008 4.862 RESID 84 (A): HA 4.321 4.321 4.245 0.075 RESID 84 (A): C 177.696 177.696 177.776 -0.080 RESID 84 (A): CA 52.771 52.771 53.420 -0.649 RESID 84 (A): CB 19.512 19.512 19.221 0.291 RESID 84 (A): H 7.876 7.876 7.221 0.655 RESID 85 (S): N 114.965 114.965 115.110 -0.145 RESID 85 (S): HA 4.396 4.396 4.393 0.003 RESID 85 (S): CA 58.393 58.393 58.678 -0.285 RESID 85 (S): CB 63.915 63.915 62.447 1.468 RESID 85 (S): H 8.521 8.521 7.855 0.666 RESID 86 (H): HA 4.666 4.666 4.190 0.476 RESID 86 (H): C 174.868 174.868 173.103 1.765 RESID 86 (H): CA 56.321 56.321 57.882 -1.561 RESID 86 (H): CB 30.312 30.312 28.900 1.412 RESID 87 (D): N 121.205 121.205 119.804 1.401 RESID 87 (D): HA 4.603 4.603 4.805 -0.202 RESID 87 (D): C 175.917 175.917 176.623 -0.706 RESID 87 (D): CA 54.577 54.577 54.795 -0.218 RESID 87 (D): CB 41.256 41.256 42.885 -1.629 RESID 87 (D): H 8.326 8.326 8.767 -0.441 RESID 88 (E): N 121.167 121.167 119.310 1.857 RESID 88 (E): HA 4.317 4.317 4.505 -0.188 RESID 88 (E): C 175.455 175.455 176.154 -0.699 RESID 88 (E): CA 56.372 56.372 56.837 -0.465 RESID 88 (E): CB 30.373 30.373 31.380 -1.007 RESID 88 (E): H 8.352 8.352 8.632 -0.280 N HA C CA CB H RESID 6 (K): -1.152 0.055 -0.716 0.850 1.398 0.270 RESID 7 (L): -2.759 0.106 -0.750 -0.614 1.294 0.560 RESID 8 (V): -3.402 0.029 -0.115 -0.286 2.018 -0.186 RESID 9 (L): -3.494 -0.080 -0.158 0.094 1.042 -0.180 RESID 10 (D): -2.386 0.032 -0.402 -1.813 -0.297 0.534 RESID 11 (L): -1.583 0.086 1.533 -1.164 -1.101 -0.250 RESID 12 (E): 3.800 0.231 0.899 -0.044 0.288 0.640 RESID 13 (R): -0.511 -0.017 0.990 -0.676 -0.172 -0.049 RESID 14 (L): -0.886 -0.212 -0.962 0.225 -0.075 -0.079 RESID 15 (A): -0.664 -0.110 0.598 0.729 0.154 -0.377 RESID 16 (T): -6.840 -0.016 0.489 -0.869 0.472 -0.005 RESID 17 (V): 2.265 -0.184 ----- 1.867 0.028 -0.104 RESID 18 (P): ----- -0.082 0.801 1.592 0.124 ----- RESID 19 (A): 4.046 -0.096 0.334 0.588 0.644 0.361 RESID 20 (E): 0.393 0.015 0.168 1.030 0.013 0.599 RESID 21 (K): -2.100 0.204 -0.084 0.029 -0.851 -0.218 RESID 22 (A): -0.449 -0.419 -1.032 1.600 0.900 -0.078 RESID 23 (G): -2.160 ----- ----- 0.755 ----- 0.402 RESID 24 (P): ----- -0.199 1.210 0.676 -0.013 ----- RESID 25 (L): -0.963 0.041 -0.796 0.893 1.008 -0.171 RESID 26 (Q): 1.317 -0.071 1.123 0.161 -0.828 0.202 RESID 27 (R): -0.448 0.091 0.152 -0.084 0.142 0.801 RESID 28 (Y): 1.142 -0.052 0.675 0.710 1.148 -0.302 RESID 29 (A): -0.751 -0.140 -0.588 -0.074 -0.027 0.418 RESID 30 (A): -2.312 -0.186 1.206 0.386 -0.294 -0.553 RESID 31 (T): -1.403 -0.031 0.216 -0.133 0.052 -0.139 RESID 32 (I): -0.476 0.211 0.656 0.725 0.468 -0.262 RESID 33 (Q): 0.413 -0.041 -0.415 0.256 0.804 0.026 RESID 34 (S): -1.949 0.162 -0.248 -0.667 0.168 -0.268 RESID 35 (Q): -0.452 0.042 -0.191 0.284 0.701 -0.136 RESID 36 (R): -2.535 0.173 -0.079 -0.192 0.205 -0.102 RESID 37 (G): 2.404 ----- -0.138 1.374 ----- 0.165 RESID 38 (D): -0.842 0.037 0.304 1.480 -1.297 -0.415 RESID 39 (Y): 3.824 -0.197 2.789 1.904 0.021 0.522 RESID 40 (N): -0.939 -0.083 0.176 0.731 1.134 -0.061 RESID 41 (G): -4.442 ----- -0.075 1.224 ----- -0.138 RESID 42 (K): 0.755 -0.145 0.186 0.839 0.439 0.681 RESID 43 (V): -1.156 0.215 0.850 -1.056 0.005 -0.387 RESID 44 (L): 2.353 -0.089 0.877 -0.737 0.910 -0.428 RESID 45 (S): 3.139 -0.720 0.011 2.561 -0.249 0.727 RESID 46 (I): -4.464 0.163 0.079 0.618 1.385 -0.193 RESID 47 (R): -0.138 0.073 0.410 0.790 2.119 0.390 RESID 48 (Q): 2.460 -0.290 0.979 1.237 0.055 0.548 RESID 49 (D): -4.419 -0.072 0.513 -0.298 0.344 0.095 RESID 50 (D): -2.821 0.188 -0.402 0.607 1.143 -0.740 RESID 51 (L): -2.419 -0.022 -0.003 -0.048 -0.451 -0.475 RESID 52 (R): 1.448 -0.188 0.442 1.903 0.460 -0.303 RESID 53 (T): 1.571 -0.281 0.540 1.772 -0.510 0.392 RESID 54 (L): -0.146 0.510 -0.418 -0.111 2.240 -0.112 RESID 55 (A): 2.347 0.016 -0.036 1.320 -0.826 0.351 RESID 56 (V): -0.165 0.231 1.535 0.781 -0.069 0.047 RESID 57 (I): 1.621 0.012 0.791 1.128 0.711 0.482 RESID 58 (Y): 2.159 -0.422 -0.641 4.911 1.498 0.861 RESID 59 (D): 4.747 -0.037 -0.474 -0.532 -0.592 0.293 RESID 60 (Q): -1.739 0.054 -0.473 -0.634 2.641 0.089 RESID 61 (S): -0.987 -0.003 ----- 0.832 -0.022 -0.068 RESID 62 (P): ----- -0.066 0.542 0.369 0.007 ----- RESID 63 (S): 1.102 0.611 -0.419 ----- 0.190 0.105 RESID 64 (V): 5.473 -0.477 1.220 1.403 0.822 0.033 RESID 65 (L): -0.263 -0.175 0.310 -1.283 0.591 0.054 RESID 66 (T): -0.113 -0.530 -1.096 1.663 -0.452 -0.084 RESID 67 (E): -2.607 0.010 0.512 -0.258 -0.347 -0.527 RESID 68 (Q): 1.944 0.085 -0.866 0.337 0.440 -0.197 RESID 69 (L): -1.188 -0.138 0.843 0.976 0.042 0.650 RESID 70 (I): 1.974 0.129 1.796 0.448 0.406 0.572 RESID 71 (S): 2.644 0.037 0.976 1.772 0.297 0.084 RESID 72 (W): -0.865 0.115 0.007 0.004 1.910 0.478 RESID 73 (G): 0.248 ----- -0.410 -1.060 ----- 0.548 RESID 74 (V): -3.174 0.082 -1.212 -1.169 -0.000 -0.218 RESID 75 (L): -1.055 -0.097 -0.344 -0.008 1.688 -0.750 RESID 76 (D): -1.918 0.038 -0.236 -0.460 0.253 -0.438 RESID 77 (A): -5.140 -0.018 -0.082 0.146 -0.280 -0.118 RESID 78 (D): 0.180 0.090 -3.164 0.063 0.060 0.118 RESID 79 (A): -2.546 0.093 -0.060 -0.904 1.434 0.741 RESID 80 (R): -1.563 -0.134 -0.155 1.220 1.106 -0.000 RESID 81 (R): -3.244 0.077 -0.818 -1.395 0.017 -0.228 RESID 82 (A): -0.687 0.050 -2.514 -1.497 1.202 0.250 RESID 83 (V): -3.112 0.296 -0.918 -2.254 1.263 -0.293 RESID 84 (A): 4.862 0.075 -0.080 -0.649 0.291 0.655 RESID 85 (S): -0.145 0.003 ----- -0.285 1.468 0.666 RESID 86 (H): ----- 0.476 1.765 -1.561 1.412 ----- RESID 87 (D): 1.401 -0.202 -0.706 -0.218 -1.629 -0.441 RESID 88 (E): 1.857 -0.188 -0.699 -0.465 -1.007 -0.280 DATA CS_STAT_INFO N RMS: 2.451 ppm Count: 79 Average Difference: 0.355 +/- 2.441 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 88 Average Difference: -0.010 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.893 ppm Count: 80 Average Difference: -0.086 +/- 0.894 ppm DATA CS_STAT_INFO CA RMS: 1.137 ppm Count: 83 Average Difference: -0.296 +/- 1.105 ppm DATA CS_STAT_INFO CB RMS: 0.922 ppm Count: 80 Average Difference: -0.396 +/- 0.838 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 79 Average Difference: -0.064 +/- 0.394 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 5 (P): HA 4.401 4.401 4.309 0.092 RESID 5 (P): C 176.334 176.334 175.738 0.596 RESID 5 (P): CA 62.783 62.783 63.694 -0.911 RESID 5 (P): CB 32.354 32.354 31.279 1.075 RESID 6 (K): N 121.980 121.980 123.413 -1.433 RESID 6 (K): HA 4.374 4.374 4.505 -0.131 RESID 6 (K): C 175.715 175.715 176.045 -0.330 RESID 6 (K): CA 56.172 56.172 55.183 0.989 RESID 6 (K): CB 33.270 33.270 34.460 -1.190 RESID 6 (K): H 8.546 8.546 8.026 0.520 RESID 7 (L): N 125.018 125.018 126.687 -1.669 RESID 7 (L): HA 4.523 4.523 4.402 0.121 RESID 7 (L): C 174.994 174.994 174.906 0.088 RESID 7 (L): CA 54.050 54.050 54.603 -0.553 RESID 7 (L): CB 43.171 43.171 41.648 1.523 RESID 7 (L): H 8.620 8.620 8.883 -0.263 RESID 8 (V): N 121.522 121.522 124.391 -2.869 RESID 8 (V): HA 4.547 4.547 4.831 -0.284 RESID 8 (V): C 175.042 175.042 175.257 -0.215 RESID 8 (V): CA 61.206 61.206 60.510 0.696 RESID 8 (V): CB 34.596 34.596 33.197 1.399 RESID 8 (V): H 8.084 8.084 8.142 -0.058 RESID 9 (L): N 126.312 126.312 127.269 -0.957 RESID 9 (L): HA 4.940 4.940 5.069 -0.129 RESID 9 (L): C 175.831 175.831 175.822 0.009 RESID 9 (L): CA 53.546 53.546 53.153 0.393 RESID 9 (L): CB 44.233 44.233 44.129 0.104 RESID 9 (L): H 9.137 9.137 9.128 0.009 RESID 10 (D): N 123.236 123.236 123.137 0.099 RESID 10 (D): HA 4.848 4.848 5.148 -0.300 RESID 10 (D): C 176.685 176.685 177.239 -0.554 RESID 10 (D): CA 53.593 53.593 53.394 0.199 RESID 10 (D): CB 40.820 40.820 41.842 -1.022 RESID 10 (D): H 9.002 9.002 8.553 0.449 RESID 11 (L): N 124.059 124.059 126.198 -2.139 RESID 11 (L): HA 4.066 4.066 4.106 -0.040 RESID 11 (L): C 180.169 180.169 178.590 1.579 RESID 11 (L): CA 57.013 57.013 57.246 -0.233 RESID 11 (L): CB 40.850 40.850 42.075 -1.226 RESID 11 (L): H 8.273 8.273 9.005 -0.732 RESID 12 (E): N 121.967 121.967 119.381 2.586 RESID 12 (E): HA 4.174 4.174 4.048 0.126 RESID 12 (E): C 179.719 179.719 178.903 0.816 RESID 12 (E): CA 59.628 59.628 59.253 0.375 RESID 12 (E): CB 29.560 29.560 29.527 0.032 RESID 12 (E): H 8.273 8.273 8.016 0.257 RESID 13 (R): N 119.595 119.595 120.044 -0.449 RESID 13 (R): HA 4.172 4.172 4.127 0.045 RESID 13 (R): C 179.909 179.909 178.683 1.226 RESID 13 (R): CA 57.311 57.311 58.002 -0.691 RESID 13 (R): CB 29.555 29.555 29.927 -0.372 RESID 13 (R): H 8.081 8.081 8.951 -0.870 RESID 14 (L): N 120.325 120.325 119.086 1.239 RESID 14 (L): HA 3.947 3.947 4.065 -0.118 RESID 14 (L): C 177.166 177.166 176.921 0.245 RESID 14 (L): CA 57.574 57.574 57.135 0.439 RESID 14 (L): CB 41.798 41.798 41.814 -0.016 RESID 14 (L): H 8.205 8.205 7.734 0.471 RESID 15 (A): N 117.835 117.835 117.545 0.290 RESID 15 (A): HA 4.125 4.125 4.170 -0.045 RESID 15 (A): C 178.500 178.500 178.030 0.470 RESID 15 (A): CA 54.320 54.320 53.788 0.532 RESID 15 (A): CB 18.712 18.712 19.014 -0.302 RESID 15 (A): H 7.265 7.265 7.460 -0.195 RESID 16 (T): N 105.967 105.967 113.084 -7.117 RESID 16 (T): HA 4.378 4.378 4.197 0.181 RESID 16 (T): C 174.639 174.639 174.944 -0.305 RESID 16 (T): CA 61.642 61.642 64.158 -2.516 RESID 16 (T): CB 69.957 69.957 69.391 0.566 RESID 16 (T): H 7.530 7.530 7.396 0.134 RESID 17 (V): N 126.962 126.962 123.178 3.784 RESID 17 (V): HA 3.985 3.985 3.741 0.244 RESID 17 (V): CA 60.535 60.535 61.454 -0.919 RESID 17 (V): CB 32.388 32.388 31.099 1.290 RESID 17 (V): H 7.208 7.208 7.179 0.029 RESID 18 (P): HA 4.268 4.268 4.201 0.067 RESID 18 (P): C 178.094 178.094 177.650 0.444 RESID 18 (P): CA 63.848 63.848 63.631 0.217 RESID 18 (P): CB 32.711 32.711 32.031 0.680 RESID 19 (A): N 128.383 128.383 127.265 1.118 RESID 19 (A): HA 3.944 3.944 3.853 0.091 RESID 19 (A): C 180.008 180.008 179.448 0.560 RESID 19 (A): CA 55.317 55.317 54.603 0.714 RESID 19 (A): CB 18.914 18.914 18.743 0.171 RESID 19 (A): H 8.872 8.872 8.605 0.267 RESID 20 (E): N 118.522 118.522 117.498 1.024 RESID 20 (E): HA 4.114 4.114 4.125 -0.011 RESID 20 (E): C 177.573 177.573 177.856 -0.283 RESID 20 (E): CA 59.636 59.636 58.233 1.403 RESID 20 (E): CB 28.838 28.838 29.408 -0.570 RESID 20 (E): H 9.459 9.459 8.568 0.891 RESID 21 (K): N 115.147 115.147 117.965 -2.818 RESID 21 (K): HA 4.652 4.652 4.188 0.464 RESID 21 (K): C 177.045 177.045 177.565 -0.520 RESID 21 (K): CA 56.987 56.987 58.063 -1.076 RESID 21 (K): CB 33.952 33.952 32.996 0.956 RESID 21 (K): H 7.441 7.441 7.663 -0.222 RESID 22 (A): N 119.898 119.898 119.243 0.655 RESID 22 (A): HA 4.144 4.144 4.539 -0.395 RESID 22 (A): C 177.520 177.520 178.813 -1.293 RESID 22 (A): CA 53.181 53.181 51.948 1.233 RESID 22 (A): CB 20.231 20.231 19.156 1.075 RESID 22 (A): H 8.096 8.096 7.906 0.190 RESID 23 (G): N 107.148 107.148 109.175 -2.027 RESID 23 (G): CA 49.012 49.012 47.891 1.121 RESID 23 (G): H 8.484 8.484 7.837 0.647 RESID 24 (P): HA 4.174 4.174 4.337 -0.163 RESID 24 (P): C 179.318 179.318 178.057 1.261 RESID 24 (P): CA 65.953 65.953 65.286 0.667 RESID 24 (P): CB 31.371 31.371 31.432 -0.061 RESID 25 (L): N 118.416 118.416 118.848 -0.432 RESID 25 (L): HA 4.356 4.356 4.649 -0.293 RESID 25 (L): C 177.871 177.871 178.576 -0.705 RESID 25 (L): CA 57.935 57.935 56.719 1.216 RESID 25 (L): CB 42.350 42.350 41.626 0.724 RESID 25 (L): H 7.394 7.394 7.602 -0.208 RESID 26 (Q): N 119.819 119.819 118.010 1.809 RESID 26 (Q): HA 3.894 3.894 4.054 -0.160 RESID 26 (Q): C 179.865 179.865 178.921 0.944 RESID 26 (Q): CA 59.771 59.771 58.700 1.071 RESID 26 (Q): CB 27.554 27.554 27.996 -0.442 RESID 26 (Q): H 8.885 8.885 8.488 0.397 RESID 27 (R): N 119.761 119.761 120.386 -0.625 RESID 27 (R): HA 4.141 4.141 4.103 0.038 RESID 27 (R): C 178.950 178.950 178.439 0.511 RESID 27 (R): CA 59.636 59.636 59.472 0.164 RESID 27 (R): CB 30.416 30.416 30.146 0.270 RESID 27 (R): H 8.694 8.694 7.570 1.124 RESID 28 (Y): N 122.540 122.540 121.112 1.428 RESID 28 (Y): HA 4.171 4.171 4.174 -0.003 RESID 28 (Y): C 177.843 177.843 177.196 0.647 RESID 28 (Y): CA 62.278 62.278 61.266 1.012 RESID 28 (Y): CB 39.713 39.713 38.542 1.171 RESID 28 (Y): H 8.211 8.211 7.689 0.522 RESID 29 (A): N 120.477 120.477 121.138 -0.661 RESID 29 (A): HA 3.762 3.762 3.829 -0.067 RESID 29 (A): C 178.739 178.739 179.105 -0.366 RESID 29 (A): CA 55.185 55.185 55.376 -0.191 RESID 29 (A): CB 17.929 17.929 17.830 0.099 RESID 29 (A): H 9.065 9.065 8.746 0.319 RESID 30 (A): N 118.596 118.596 120.433 -1.837 RESID 30 (A): HA 4.287 4.287 3.847 0.440 RESID 30 (A): C 180.895 180.895 179.395 1.500 RESID 30 (A): CA 55.076 55.076 55.158 -0.082 RESID 30 (A): CB 18.086 18.086 18.105 -0.019 RESID 30 (A): H 7.741 7.741 7.776 -0.035 RESID 31 (T): N 116.024 116.024 115.782 0.242 RESID 31 (T): HA 3.995 3.995 4.019 -0.024 RESID 31 (T): C 176.687 176.687 176.452 0.235 RESID 31 (T): CA 66.452 66.452 66.788 -0.336 RESID 31 (T): CB 68.867 68.867 68.493 0.374 RESID 31 (T): H 7.914 7.914 7.431 0.483 RESID 32 (I): N 121.094 121.094 121.377 -0.283 RESID 32 (I): HA 3.815 3.815 3.561 0.254 RESID 32 (I): C 178.583 178.583 177.774 0.809 RESID 32 (I): CA 64.153 64.153 62.474 1.679 RESID 32 (I): CB 36.940 36.940 36.096 0.844 RESID 32 (I): H 7.846 7.846 8.140 -0.294 RESID 33 (Q): N 119.832 119.832 119.880 -0.048 RESID 33 (Q): HA 3.839 3.839 3.752 0.087 RESID 33 (Q): C 178.264 178.264 178.540 -0.276 RESID 33 (Q): CA 59.858 59.858 59.509 0.349 RESID 33 (Q): CB 29.365 29.365 28.111 1.254 RESID 33 (Q): H 8.374 8.374 8.743 -0.369 RESID 34 (S): N 112.726 112.726 115.218 -2.492 RESID 34 (S): HA 4.333 4.333 3.841 0.492 RESID 34 (S): C 176.817 176.817 176.578 0.239 RESID 34 (S): CA 60.915 60.915 61.966 -1.051 RESID 34 (S): CB 63.235 63.235 62.847 0.388 RESID 34 (S): H 7.816 7.816 7.643 0.173 RESID 35 (Q): N 120.724 120.724 120.075 0.649 RESID 35 (Q): HA 4.194 4.194 4.089 0.105 RESID 35 (Q): C 177.930 177.930 177.964 -0.034 RESID 35 (Q): CA 58.109 58.109 58.126 -0.017 RESID 35 (Q): CB 29.188 29.188 28.894 0.294 RESID 35 (Q): H 8.034 8.034 7.438 0.596 RESID 36 (R): N 116.267 116.267 116.808 -0.541 RESID 36 (R): HA 4.398 4.398 4.444 -0.046 RESID 36 (R): C 177.013 177.013 176.399 0.614 RESID 36 (R): CA 56.424 56.424 54.788 1.636 RESID 36 (R): CB 31.418 31.418 30.102 1.315 RESID 36 (R): H 8.091 8.091 7.687 0.404 RESID 37 (G): N 109.299 109.299 108.539 0.760 RESID 37 (G): C 173.661 173.661 173.978 -0.317 RESID 37 (G): CA 46.270 46.270 45.425 0.845 RESID 37 (G): H 7.972 7.972 7.570 0.402 RESID 38 (D): N 119.246 119.246 120.031 -0.785 RESID 38 (D): HA 4.715 4.715 4.788 -0.073 RESID 38 (D): C 175.405 175.405 174.681 0.724 RESID 38 (D): CA 53.171 53.171 52.675 0.496 RESID 38 (D): CB 41.640 41.640 42.608 -0.968 RESID 38 (D): H 7.838 7.838 8.100 -0.262 RESID 39 (Y): N 121.210 121.210 123.435 -2.225 RESID 39 (Y): HA 4.527 4.527 4.644 -0.117 RESID 39 (Y): C 176.937 176.937 175.116 1.821 RESID 39 (Y): CA 58.128 58.128 57.536 0.592 RESID 39 (Y): CB 38.588 38.588 38.319 0.269 RESID 39 (Y): H 8.202 8.202 8.603 -0.401 RESID 40 (N): N 120.622 120.622 119.075 1.547 RESID 40 (N): HA 4.619 4.619 4.766 -0.147 RESID 40 (N): C 175.853 175.853 176.775 -0.922 RESID 40 (N): CA 54.383 54.383 54.688 -0.305 RESID 40 (N): CB 39.506 39.506 39.712 -0.206 RESID 40 (N): H 8.393 8.393 8.724 -0.331 RESID 41 (G): N 107.971 107.971 107.982 -0.011 RESID 41 (G): C 173.926 173.926 173.583 0.343 RESID 41 (G): CA 45.930 45.930 45.904 0.026 RESID 41 (G): H 8.103 8.103 8.936 -0.833 RESID 42 (K): N 119.472 119.472 117.537 1.935 RESID 42 (K): HA 4.489 4.489 4.379 0.110 RESID 42 (K): C 176.201 176.201 175.166 1.035 RESID 42 (K): CA 57.709 57.709 57.746 -0.037 RESID 42 (K): CB 34.345 34.345 34.054 0.291 RESID 42 (K): H 8.652 8.652 8.116 0.536 RESID 43 (V): N 112.852 112.852 113.910 -1.058 RESID 43 (V): HA 5.330 5.330 5.297 0.033 RESID 43 (V): C 174.906 174.906 174.851 0.055 RESID 43 (V): CA 59.264 59.264 60.386 -1.121 RESID 43 (V): CB 35.953 35.953 33.942 2.011 RESID 43 (V): H 7.840 7.840 7.469 0.371 RESID 44 (L): N 123.642 123.642 128.943 -5.301 RESID 44 (L): HA 4.789 4.789 4.883 -0.094 RESID 44 (L): C 175.260 175.260 175.435 -0.175 RESID 44 (L): CA 53.876 53.876 53.244 0.632 RESID 44 (L): CB 47.498 47.498 45.493 2.005 RESID 44 (L): H 8.610 8.610 9.111 -0.501 RESID 45 (S): N 124.267 124.267 123.624 0.643 RESID 45 (S): HA 5.052 5.052 4.965 0.087 RESID 45 (S): C 174.246 174.246 174.108 0.138 RESID 45 (S): CA 58.852 58.852 58.991 -0.139 RESID 45 (S): CB 63.509 63.509 63.322 0.187 RESID 45 (S): H 9.111 9.111 8.878 0.233 RESID 46 (I): N 118.924 118.924 121.372 -2.448 RESID 46 (I): HA 4.780 4.780 4.854 -0.074 RESID 46 (I): C 174.199 174.199 174.123 0.076 RESID 46 (I): CA 59.602 59.602 58.611 0.991 RESID 46 (I): CB 41.595 41.595 41.685 -0.090 RESID 46 (I): H 8.542 8.542 8.972 -0.430 RESID 47 (R): N 119.572 119.572 118.802 0.770 RESID 47 (R): HA 4.865 4.865 4.604 0.261 RESID 47 (R): C 178.511 178.511 177.548 0.963 RESID 47 (R): CA 54.508 54.508 54.509 -0.001 RESID 47 (R): CB 33.318 33.318 31.790 1.528 RESID 47 (R): H 9.488 9.488 9.167 0.321 RESID 48 (Q): N 122.809 122.809 120.751 2.058 RESID 48 (Q): HA 3.818 3.818 4.066 -0.248 RESID 48 (Q): C 178.972 178.972 178.039 0.933 RESID 48 (Q): CA 60.527 60.527 59.112 1.415 RESID 48 (Q): CB 28.284 28.284 28.318 -0.034 RESID 48 (Q): H 9.350 9.350 8.832 0.518 RESID 49 (D): N 115.682 115.682 119.257 -3.575 RESID 49 (D): HA 4.360 4.360 4.408 -0.048 RESID 49 (D): C 178.758 178.758 178.174 0.584 RESID 49 (D): CA 57.357 57.357 57.779 -0.422 RESID 49 (D): CB 40.483 40.483 40.448 0.035 RESID 49 (D): H 8.855 8.855 8.572 0.283 RESID 50 (D): N 117.926 117.926 120.011 -2.085 RESID 50 (D): HA 4.612 4.612 4.479 0.133 RESID 50 (D): C 177.865 177.865 178.589 -0.724 RESID 50 (D): CA 58.075 58.075 57.365 0.710 RESID 50 (D): CB 41.639 41.639 40.557 1.081 RESID 50 (D): H 7.519 7.519 8.495 -0.976 RESID 51 (L): N 118.893 118.893 121.251 -2.358 RESID 51 (L): HA 3.912 3.912 3.974 -0.062 RESID 51 (L): C 178.254 178.254 178.266 -0.012 RESID 51 (L): CA 58.129 58.129 57.845 0.284 RESID 51 (L): CB 41.397 41.397 42.097 -0.700 RESID 51 (L): H 7.444 7.444 7.909 -0.465 RESID 52 (R): N 117.366 117.366 118.815 -1.449 RESID 52 (R): HA 3.910 3.910 3.954 -0.044 RESID 52 (R): C 178.886 178.886 178.653 0.233 RESID 52 (R): CA 60.285 60.285 59.625 0.660 RESID 52 (R): CB 29.818 29.818 30.151 -0.334 RESID 52 (R): H 7.757 7.757 8.165 -0.408 RESID 53 (T): N 118.266 118.266 117.036 1.230 RESID 53 (T): HA 3.924 3.924 3.975 -0.051 RESID 53 (T): C 176.626 176.626 176.537 0.089 RESID 53 (T): CA 67.001 67.001 66.479 0.522 RESID 53 (T): CB 68.759 68.759 68.650 0.109 RESID 53 (T): H 7.973 7.973 7.886 0.087 RESID 54 (L): N 122.030 122.030 121.264 0.766 RESID 54 (L): HA 3.809 3.809 3.456 0.353 RESID 54 (L): C 177.755 177.755 178.193 -0.438 RESID 54 (L): CA 57.823 57.823 57.621 0.202 RESID 54 (L): CB 43.089 43.089 41.250 1.839 RESID 54 (L): H 8.355 8.355 8.040 0.315 RESID 55 (A): N 122.634 122.634 120.457 2.177 RESID 55 (A): HA 3.892 3.892 3.991 -0.099 RESID 55 (A): C 179.192 179.192 179.140 0.052 RESID 55 (A): CA 56.505 56.505 55.059 1.446 RESID 55 (A): CB 17.164 17.164 17.961 -0.797 RESID 55 (A): H 8.195 8.195 7.891 0.304 RESID 56 (V): N 118.079 118.079 118.770 -0.691 RESID 56 (V): HA 3.861 3.861 3.593 0.268 RESID 56 (V): C 180.389 180.389 178.662 1.727 RESID 56 (V): CA 66.587 66.587 66.071 0.516 RESID 56 (V): CB 31.693 31.693 31.825 -0.132 RESID 56 (V): H 7.402 7.402 7.191 0.211 RESID 57 (I): N 122.536 122.536 120.643 1.893 RESID 57 (I): HA 3.604 3.604 3.631 -0.027 RESID 57 (I): C 177.942 177.942 177.298 0.644 RESID 57 (I): CA 65.843 65.843 64.250 1.593 RESID 57 (I): CB 38.386 38.386 37.752 0.634 RESID 57 (I): H 7.893 7.893 7.273 0.620 RESID 58 (Y): N 117.060 117.060 115.601 1.459 RESID 58 (Y): HA 4.131 4.131 4.569 -0.438 RESID 58 (Y): C 174.728 174.728 175.184 -0.456 RESID 58 (Y): CA 60.764 60.764 55.394 5.370 RESID 58 (Y): CB 39.027 39.027 37.904 1.123 RESID 58 (Y): H 8.319 8.319 7.617 0.702 RESID 59 (D): N 122.545 122.545 119.825 2.720 RESID 59 (D): HA 4.350 4.350 4.230 0.120 RESID 59 (D): C 174.853 174.853 174.902 -0.049 RESID 59 (D): CA 55.113 55.113 55.334 -0.221 RESID 59 (D): CB 39.812 39.812 40.064 -0.252 RESID 59 (D): H 8.177 8.177 7.658 0.519 RESID 60 (Q): N 116.007 116.007 119.739 -3.732 RESID 60 (Q): HA 4.730 4.730 4.777 -0.047 RESID 60 (Q): C 174.853 174.853 174.362 0.491 RESID 60 (Q): CA 53.513 53.513 53.591 -0.078 RESID 60 (Q): CB 34.384 34.384 33.539 0.845 RESID 60 (Q): H 8.424 8.424 8.548 -0.124 RESID 61 (S): N 116.009 116.009 114.045 1.964 RESID 61 (S): HA 4.783 4.783 4.854 -0.071 RESID 61 (S): CA 56.443 56.443 55.096 1.347 RESID 61 (S): CB 62.811 62.811 63.775 -0.964 RESID 61 (S): H 8.424 8.424 8.356 0.068 RESID 62 (P): HA 4.036 4.036 4.152 -0.116 RESID 62 (P): C 179.161 179.161 178.440 0.721 RESID 62 (P): CA 66.496 66.496 66.598 -0.102 RESID 62 (P): CB 31.780 31.780 31.571 0.209 RESID 63 (S): N 114.103 114.103 111.516 2.587 RESID 63 (S): HA 4.838 4.838 4.223 0.615 RESID 63 (S): C 176.141 176.141 176.175 -0.034 RESID 63 (S): CB 62.293 62.293 62.372 -0.079 RESID 63 (S): H 8.596 8.596 8.333 0.263 RESID 64 (V): N 125.461 125.461 121.922 3.539 RESID 64 (V): HA 3.561 3.561 3.669 -0.108 RESID 64 (V): C 178.754 178.754 177.584 1.170 RESID 64 (V): CA 66.432 66.432 65.945 0.487 RESID 64 (V): CB 32.017 32.017 31.647 0.370 RESID 64 (V): H 7.381 7.381 7.315 0.066 RESID 65 (L): N 121.843 121.843 120.947 0.896 RESID 65 (L): HA 3.899 3.899 3.984 -0.085 RESID 65 (L): C 178.836 178.836 178.586 0.250 RESID 65 (L): CA 57.312 57.312 58.451 -1.139 RESID 65 (L): CB 41.255 41.255 41.100 0.155 RESID 65 (L): H 8.437 8.437 8.647 -0.210 RESID 66 (T): N 115.794 115.794 114.113 1.681 RESID 66 (T): HA 3.321 3.321 3.836 -0.515 RESID 66 (T): C 175.591 175.591 176.420 -0.829 RESID 66 (T): CA 69.056 69.056 66.884 2.172 RESID 66 (T): CB 67.992 67.992 68.521 -0.529 RESID 66 (T): H 8.079 8.079 8.316 -0.237 RESID 67 (E): N 118.543 118.543 120.445 -1.902 RESID 67 (E): HA 3.841 3.841 3.932 -0.091 RESID 67 (E): C 179.342 179.342 178.982 0.360 RESID 67 (E): CA 59.225 59.225 59.562 -0.337 RESID 67 (E): CB 28.921 28.921 29.050 -0.129 RESID 67 (E): H 7.594 7.594 8.017 -0.423 RESID 68 (Q): N 120.882 120.882 119.326 1.556 RESID 68 (Q): HA 3.700 3.700 3.664 0.036 RESID 68 (Q): C 177.403 177.403 177.920 -0.517 RESID 68 (Q): CA 58.394 58.394 58.280 0.114 RESID 68 (Q): CB 28.374 28.374 28.322 0.052 RESID 68 (Q): H 7.847 7.847 7.512 0.335 RESID 69 (L): N 118.421 118.421 119.852 -1.431 RESID 69 (L): HA 3.473 3.473 3.731 -0.258 RESID 69 (L): C 180.177 180.177 179.458 0.719 RESID 69 (L): CA 58.413 58.413 57.760 0.653 RESID 69 (L): CB 40.971 40.971 41.131 -0.160 RESID 69 (L): H 7.986 7.986 7.584 0.402 RESID 70 (I): N 121.346 121.346 118.878 2.468 RESID 70 (I): HA 4.160 4.160 4.028 0.132 RESID 70 (I): C 180.910 180.910 178.503 2.407 RESID 70 (I): CA 65.050 65.050 64.460 0.590 RESID 70 (I): CB 38.345 38.345 37.812 0.533 RESID 70 (I): H 8.262 8.262 8.307 -0.045 RESID 71 (S): N 120.236 120.236 115.603 4.633 RESID 71 (S): HA 4.273 4.273 4.152 0.121 RESID 71 (S): C 177.045 177.045 176.423 0.622 RESID 71 (S): CA 62.544 62.544 61.345 1.199 RESID 71 (S): CB 62.839 62.839 63.172 -0.333 RESID 71 (S): H 8.388 8.388 7.645 0.743 RESID 72 (W): N 119.364 119.364 119.645 -0.281 RESID 72 (W): HA 4.926 4.926 4.673 0.253 RESID 72 (W): C 176.839 176.839 176.777 0.062 RESID 72 (W): CA 55.764 55.764 57.738 -1.974 RESID 72 (W): CB 31.264 31.264 29.136 2.128 RESID 72 (W): H 8.066 8.066 7.990 0.075 RESID 73 (G): N 106.514 106.514 104.799 1.715 RESID 73 (G): C 174.697 174.697 175.101 -0.404 RESID 73 (G): CA 45.403 45.403 45.889 -0.486 RESID 73 (G): H 8.242 8.242 7.458 0.784 RESID 74 (V): N 114.793 114.793 118.890 -4.097 RESID 74 (V): HA 4.197 4.197 3.996 0.201 RESID 74 (V): C 174.015 174.015 175.598 -1.583 RESID 74 (V): CA 63.113 63.113 65.302 -2.189 RESID 74 (V): CB 32.849 32.849 32.378 0.471 RESID 74 (V): H 7.834 7.834 7.932 -0.098 RESID 75 (L): N 118.357 118.357 119.532 -1.175 RESID 75 (L): HA 4.911 4.911 4.848 0.063 RESID 75 (L): C 175.022 175.022 175.470 -0.448 RESID 75 (L): CA 52.632 52.632 52.594 0.038 RESID 75 (L): CB 47.158 47.158 45.477 1.681 RESID 75 (L): H 6.898 6.898 7.644 -0.746 RESID 76 (D): N 122.400 122.400 125.245 -2.845 RESID 76 (D): HA 4.603 4.603 4.593 0.010 RESID 76 (D): C 176.384 176.384 176.570 -0.186 RESID 76 (D): CA 54.383 54.383 54.165 0.218 RESID 76 (D): CB 43.227 43.227 43.218 0.009 RESID 76 (D): H 8.412 8.412 8.843 -0.431 RESID 77 (A): N 123.828 123.828 126.842 -3.014 RESID 77 (A): HA 4.054 4.054 4.032 0.022 RESID 77 (A): C 179.068 179.068 178.684 0.384 RESID 77 (A): CA 54.731 54.731 54.598 0.133 RESID 77 (A): CB 18.749 18.749 18.988 -0.239 RESID 77 (A): H 8.601 8.601 8.550 0.051 RESID 78 (D): N 118.882 118.882 118.870 0.012 RESID 78 (D): HA 4.513 4.513 4.536 -0.023 RESID 78 (D): C 174.868 174.868 177.828 -2.960 RESID 78 (D): CA 56.278 56.278 55.938 0.340 RESID 78 (D): CB 40.908 40.908 40.837 0.071 RESID 78 (D): H 8.791 8.791 8.631 0.160 RESID 79 (A): N 121.027 121.027 122.830 -1.803 RESID 79 (A): HA 4.001 4.001 3.960 0.041 RESID 79 (A): C 178.803 178.803 178.602 0.201 RESID 79 (A): CA 54.391 54.391 55.090 -0.699 RESID 79 (A): CB 19.920 19.920 18.321 1.599 RESID 79 (A): H 8.287 8.287 7.723 0.564 RESID 80 (R): N 115.805 115.805 117.806 -2.001 RESID 80 (R): HA 3.924 3.924 4.032 -0.108 RESID 80 (R): C 178.254 178.254 177.723 0.531 RESID 80 (R): CA 59.229 59.229 57.990 1.239 RESID 80 (R): CB 30.257 30.257 28.558 1.699 RESID 80 (R): H 7.689 7.689 7.799 -0.110 RESID 81 (R): N 117.554 117.554 119.178 -1.624 RESID 81 (R): HA 4.206 4.206 3.913 0.293 RESID 81 (R): C 177.214 177.214 176.912 0.302 RESID 81 (R): CA 57.693 57.693 58.684 -0.991 RESID 81 (R): CB 30.242 30.242 29.622 0.620 RESID 81 (R): H 7.782 7.782 7.720 0.062 RESID 82 (A): N 121.590 121.590 119.878 1.712 RESID 82 (A): HA 4.279 4.279 4.135 0.144 RESID 82 (A): C 177.798 177.798 178.391 -0.593 RESID 82 (A): CA 53.255 53.255 54.282 -1.027 RESID 82 (A): CB 19.563 19.563 19.141 0.422 RESID 82 (A): H 7.875 7.875 7.605 0.270 RESID 83 (V): N 114.483 114.483 116.232 -1.749 RESID 83 (V): HA 4.141 4.141 4.209 -0.068 RESID 83 (V): C 175.572 175.572 176.604 -1.032 RESID 83 (V): CA 62.041 62.041 62.645 -0.605 RESID 83 (V): CB 32.781 32.781 32.565 0.216 RESID 83 (V): H 7.503 7.503 7.811 -0.308 RESID 84 (A): N 125.870 125.870 123.233 2.637 RESID 84 (A): HA 4.321 4.321 4.434 -0.113 RESID 84 (A): C 177.696 177.696 176.135 1.561 RESID 84 (A): CA 52.771 52.771 51.342 1.429 RESID 84 (A): CB 19.512 19.512 20.639 -1.127 RESID 84 (A): H 7.876 7.876 7.998 -0.122 RESID 85 (S): N 114.965 114.965 113.961 1.004 RESID 85 (S): HA 4.396 4.396 4.459 -0.063 RESID 85 (S): CA 58.393 58.393 58.100 0.293 RESID 85 (S): CB 63.915 63.915 64.298 -0.383 RESID 85 (S): H 8.521 8.521 8.137 0.384 RESID 86 (H): HA 4.666 4.666 4.463 0.203 RESID 86 (H): C 174.868 174.868 175.835 -0.967 RESID 86 (H): CA 56.321 56.321 58.609 -2.288 RESID 86 (H): CB 30.312 30.312 30.261 0.051 RESID 87 (D): N 121.205 121.205 117.820 3.385 RESID 87 (D): HA 4.603 4.603 4.831 -0.228 RESID 87 (D): C 175.917 175.917 176.169 -0.252 RESID 87 (D): CA 54.577 54.577 53.283 1.294 RESID 87 (D): CB 41.256 41.256 42.318 -1.062 RESID 87 (D): H 8.326 8.326 7.989 0.337 RESID 88 (E): N 121.167 121.167 119.763 1.404 RESID 88 (E): HA 4.317 4.317 4.290 0.027 RESID 88 (E): C 175.455 175.455 176.849 -1.394 RESID 88 (E): CA 56.372 56.372 57.671 -1.299 RESID 88 (E): CB 30.373 30.373 30.293 0.080 RESID 88 (E): H 8.352 8.352 8.618 -0.266 N HA C CA CB H RESID 6 (K): -1.433 -0.131 -0.330 0.989 -1.190 0.520 RESID 7 (L): -1.669 0.121 0.088 -0.553 1.523 -0.263 RESID 8 (V): -2.869 -0.284 -0.215 0.696 1.399 -0.058 RESID 9 (L): -0.957 -0.129 0.009 0.393 0.104 0.009 RESID 10 (D): 0.099 -0.300 -0.554 0.199 -1.022 0.449 RESID 11 (L): -2.139 -0.040 1.579 -0.233 -1.226 -0.732 RESID 12 (E): 2.586 0.126 0.816 0.375 0.032 0.257 RESID 13 (R): -0.449 0.045 1.226 -0.691 -0.372 -0.870 RESID 14 (L): 1.239 -0.118 0.245 0.439 -0.016 0.471 RESID 15 (A): 0.290 -0.045 0.470 0.532 -0.302 -0.195 RESID 16 (T): -7.117 0.181 -0.305 -2.516 0.566 0.134 RESID 17 (V): 3.784 0.244 ----- -0.919 1.290 0.029 RESID 18 (P): ----- 0.067 0.444 0.217 0.680 ----- RESID 19 (A): 1.118 0.091 0.560 0.714 0.171 0.267 RESID 20 (E): 1.024 -0.011 -0.283 1.403 -0.570 0.891 RESID 21 (K): -2.818 0.464 -0.520 -1.076 0.956 -0.222 RESID 22 (A): 0.655 -0.395 -1.293 1.233 1.075 0.190 RESID 23 (G): -2.027 ----- ----- 1.121 ----- 0.647 RESID 24 (P): ----- -0.163 1.261 0.667 -0.061 ----- RESID 25 (L): -0.432 -0.293 -0.705 1.216 0.724 -0.208 RESID 26 (Q): 1.809 -0.160 0.944 1.071 -0.442 0.397 RESID 27 (R): -0.625 0.038 0.511 0.164 0.270 1.124 RESID 28 (Y): 1.428 -0.003 0.647 1.012 1.171 0.522 RESID 29 (A): -0.661 -0.067 -0.366 -0.191 0.099 0.319 RESID 30 (A): -1.837 0.440 1.500 -0.082 -0.019 -0.035 RESID 31 (T): 0.242 -0.024 0.235 -0.336 0.374 0.483 RESID 32 (I): -0.283 0.254 0.809 1.679 0.844 -0.294 RESID 33 (Q): -0.048 0.087 -0.276 0.349 1.254 -0.369 RESID 34 (S): -2.492 0.492 0.239 -1.051 0.388 0.173 RESID 35 (Q): 0.649 0.105 -0.034 -0.017 0.294 0.596 RESID 36 (R): -0.541 -0.046 0.614 1.636 1.315 0.404 RESID 37 (G): 0.760 ----- -0.317 0.845 ----- 0.402 RESID 38 (D): -0.785 -0.073 0.724 0.496 -0.968 -0.262 RESID 39 (Y): -2.225 -0.117 1.821 0.592 0.269 -0.401 RESID 40 (N): 1.547 -0.147 -0.922 -0.305 -0.206 -0.331 RESID 41 (G): -0.011 ----- 0.343 0.026 ----- -0.833 RESID 42 (K): 1.935 0.110 1.035 -0.037 0.291 0.536 RESID 43 (V): -1.058 0.033 0.055 -1.121 2.011 0.371 RESID 44 (L): -5.301 -0.094 -0.175 0.632 2.005 -0.501 RESID 45 (S): 0.643 0.087 0.138 -0.139 0.187 0.233 RESID 46 (I): -2.448 -0.074 0.076 0.991 -0.090 -0.430 RESID 47 (R): 0.770 0.261 0.963 -0.001 1.528 0.321 RESID 48 (Q): 2.058 -0.248 0.933 1.415 -0.034 0.518 RESID 49 (D): -3.575 -0.048 0.584 -0.422 0.035 0.283 RESID 50 (D): -2.085 0.133 -0.724 0.710 1.081 -0.976 RESID 51 (L): -2.358 -0.062 -0.012 0.284 -0.700 -0.465 RESID 52 (R): -1.449 -0.044 0.233 0.660 -0.334 -0.408 RESID 53 (T): 1.230 -0.051 0.089 0.522 0.109 0.087 RESID 54 (L): 0.766 0.353 -0.438 0.202 1.839 0.315 RESID 55 (A): 2.177 -0.099 0.052 1.446 -0.797 0.304 RESID 56 (V): -0.691 0.268 1.727 0.516 -0.132 0.211 RESID 57 (I): 1.893 -0.027 0.644 1.593 0.634 0.620 RESID 58 (Y): 1.459 -0.438 -0.456 5.370 1.123 0.702 RESID 59 (D): 2.720 0.120 -0.049 -0.221 -0.252 0.519 RESID 60 (Q): -3.732 -0.047 0.491 -0.078 0.845 -0.124 RESID 61 (S): 1.964 -0.071 ----- 1.347 -0.964 0.068 RESID 62 (P): ----- -0.116 0.721 -0.102 0.209 ----- RESID 63 (S): 2.587 0.615 -0.034 ----- -0.079 0.263 RESID 64 (V): 3.539 -0.108 1.170 0.487 0.370 0.066 RESID 65 (L): 0.896 -0.085 0.250 -1.139 0.155 -0.210 RESID 66 (T): 1.681 -0.515 -0.829 2.172 -0.529 -0.237 RESID 67 (E): -1.902 -0.091 0.360 -0.337 -0.129 -0.423 RESID 68 (Q): 1.556 0.036 -0.517 0.114 0.052 0.335 RESID 69 (L): -1.431 -0.258 0.719 0.653 -0.160 0.402 RESID 70 (I): 2.468 0.132 2.407 0.590 0.533 -0.045 RESID 71 (S): 4.633 0.121 0.622 1.199 -0.333 0.743 RESID 72 (W): -0.281 0.253 0.062 -1.974 2.128 0.075 RESID 73 (G): 1.715 ----- -0.404 -0.486 ----- 0.784 RESID 74 (V): -4.097 0.201 -1.583 -2.189 0.471 -0.098 RESID 75 (L): -1.175 0.063 -0.448 0.038 1.681 -0.746 RESID 76 (D): -2.845 0.010 -0.186 0.218 0.009 -0.431 RESID 77 (A): -3.014 0.022 0.384 0.133 -0.239 0.051 RESID 78 (D): 0.012 -0.023 -2.960 0.340 0.071 0.160 RESID 79 (A): -1.803 0.041 0.201 -0.699 1.599 0.564 RESID 80 (R): -2.001 -0.108 0.531 1.239 1.699 -0.110 RESID 81 (R): -1.624 0.293 0.302 -0.991 0.620 0.062 RESID 82 (A): 1.712 0.144 -0.593 -1.027 0.422 0.270 RESID 83 (V): -1.749 -0.068 -1.032 -0.605 0.216 -0.308 RESID 84 (A): 2.637 -0.113 1.561 1.429 -1.127 -0.122 RESID 85 (S): 1.004 -0.063 ----- 0.293 -0.383 0.384 RESID 86 (H): ----- 0.203 -0.967 -2.288 0.051 ----- RESID 87 (D): 3.385 -0.228 -0.252 1.294 -1.062 0.337 RESID 88 (E): 1.404 0.027 -1.394 -1.299 0.080 -0.266 DATA CS_STAT_INFO N RMS: 2.174 ppm Count: 79 Average Difference: 0.151 +/- 2.183 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 88 Average Difference: -0.043 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.846 ppm Count: 80 Average Difference: -0.160 +/- 0.836 ppm DATA CS_STAT_INFO CA RMS: 1.123 ppm Count: 83 Average Difference: -0.240 +/- 1.103 ppm DATA CS_STAT_INFO CB RMS: 0.859 ppm Count: 80 Average Difference: -0.302 +/- 0.809 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 79 Average Difference: -0.087 +/- 0.432 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 5 (P): HA 4.401 4.401 4.346 0.055 RESID 5 (P): C 176.334 176.334 175.801 0.533 RESID 5 (P): CA 62.783 62.783 63.158 -0.375 RESID 5 (P): CB 32.354 32.354 31.671 0.683 RESID 6 (K): N 121.980 121.980 123.050 -1.070 RESID 6 (K): HA 4.374 4.374 4.330 0.044 RESID 6 (K): C 175.715 175.715 176.299 -0.584 RESID 6 (K): CA 56.172 56.172 56.043 0.129 RESID 6 (K): CB 33.270 33.270 33.378 -0.108 RESID 6 (K): H 8.546 8.546 8.145 0.401 RESID 7 (L): N 125.018 125.018 126.232 -1.214 RESID 7 (L): HA 4.523 4.523 4.633 -0.110 RESID 7 (L): C 174.994 174.994 175.416 -0.422 RESID 7 (L): CA 54.050 54.050 53.821 0.229 RESID 7 (L): CB 43.171 43.171 44.293 -1.122 RESID 7 (L): H 8.620 8.620 8.983 -0.363 RESID 8 (V): N 121.522 121.522 123.134 -1.612 RESID 8 (V): HA 4.547 4.547 4.584 -0.037 RESID 8 (V): C 175.042 175.042 174.697 0.345 RESID 8 (V): CA 61.206 61.206 61.458 -0.252 RESID 8 (V): CB 34.596 34.596 32.600 1.996 RESID 8 (V): H 8.084 8.084 8.595 -0.511 RESID 9 (L): N 126.312 126.312 129.500 -3.188 RESID 9 (L): HA 4.940 4.940 4.971 -0.031 RESID 9 (L): C 175.831 175.831 174.754 1.077 RESID 9 (L): CA 53.546 53.546 53.747 -0.201 RESID 9 (L): CB 44.233 44.233 44.752 -0.519 RESID 9 (L): H 9.137 9.137 9.261 -0.124 RESID 10 (D): N 123.236 123.236 127.550 -4.314 RESID 10 (D): HA 4.848 4.848 4.872 -0.024 RESID 10 (D): C 176.685 176.685 176.798 -0.113 RESID 10 (D): CA 53.593 53.593 53.644 -0.051 RESID 10 (D): CB 40.820 40.820 41.915 -1.095 RESID 10 (D): H 9.002 9.002 9.094 -0.092 RESID 11 (L): N 124.059 124.059 127.055 -2.996 RESID 11 (L): HA 4.066 4.066 4.085 -0.019 RESID 11 (L): C 180.169 180.169 178.871 1.298 RESID 11 (L): CA 57.013 57.013 57.688 -0.675 RESID 11 (L): CB 40.850 40.850 42.042 -1.192 RESID 11 (L): H 8.273 8.273 8.719 -0.446 RESID 12 (E): N 121.967 121.967 118.628 3.339 RESID 12 (E): HA 4.174 4.174 4.017 0.157 RESID 12 (E): C 179.719 179.719 178.885 0.834 RESID 12 (E): CA 59.628 59.628 59.075 0.553 RESID 12 (E): CB 29.560 29.560 29.355 0.205 RESID 12 (E): H 8.273 8.273 7.826 0.447 RESID 13 (R): N 119.595 119.595 119.546 0.049 RESID 13 (R): HA 4.172 4.172 4.153 0.019 RESID 13 (R): C 179.909 179.909 178.912 0.997 RESID 13 (R): CA 57.311 57.311 57.434 -0.123 RESID 13 (R): CB 29.555 29.555 29.735 -0.180 RESID 13 (R): H 8.081 8.081 9.023 -0.942 RESID 14 (L): N 120.325 120.325 119.695 0.630 RESID 14 (L): HA 3.947 3.947 4.142 -0.195 RESID 14 (L): C 177.166 177.166 178.834 -1.668 RESID 14 (L): CA 57.574 57.574 57.675 -0.101 RESID 14 (L): CB 41.798 41.798 41.689 0.109 RESID 14 (L): H 8.205 8.205 7.778 0.427 RESID 15 (A): N 117.835 117.835 118.327 -0.492 RESID 15 (A): HA 4.125 4.125 4.184 -0.059 RESID 15 (A): C 178.500 178.500 178.094 0.406 RESID 15 (A): CA 54.320 54.320 53.985 0.335 RESID 15 (A): CB 18.712 18.712 18.630 0.082 RESID 15 (A): H 7.265 7.265 7.510 -0.245 RESID 16 (T): N 105.967 105.967 112.633 -6.666 RESID 16 (T): HA 4.378 4.378 4.213 0.165 RESID 16 (T): C 174.639 174.639 174.527 0.112 RESID 16 (T): CA 61.642 61.642 63.319 -1.677 RESID 16 (T): CB 69.957 69.957 69.216 0.741 RESID 16 (T): H 7.530 7.530 7.427 0.103 RESID 17 (V): N 126.962 126.962 124.274 2.688 RESID 17 (V): HA 3.985 3.985 4.123 -0.138 RESID 17 (V): CA 60.535 60.535 59.542 0.993 RESID 17 (V): CB 32.388 32.388 31.785 0.603 RESID 17 (V): H 7.208 7.208 7.255 -0.047 RESID 18 (P): HA 4.268 4.268 4.268 -0.000 RESID 18 (P): C 178.094 178.094 177.530 0.564 RESID 18 (P): CA 63.848 63.848 62.571 1.277 RESID 18 (P): CB 32.711 32.711 32.381 0.330 RESID 19 (A): N 128.383 128.383 125.132 3.251 RESID 19 (A): HA 3.944 3.944 4.003 -0.059 RESID 19 (A): C 180.008 180.008 179.857 0.151 RESID 19 (A): CA 55.317 55.317 54.735 0.582 RESID 19 (A): CB 18.914 18.914 18.562 0.352 RESID 19 (A): H 8.872 8.872 8.586 0.286 RESID 20 (E): N 118.522 118.522 119.115 -0.593 RESID 20 (E): HA 4.114 4.114 4.029 0.085 RESID 20 (E): C 177.573 177.573 178.054 -0.481 RESID 20 (E): CA 59.636 59.636 59.132 0.504 RESID 20 (E): CB 28.838 28.838 29.121 -0.283 RESID 20 (E): H 9.459 9.459 8.817 0.642 RESID 21 (K): N 115.147 115.147 116.297 -1.150 RESID 21 (K): HA 4.652 4.652 4.326 0.326 RESID 21 (K): C 177.045 177.045 177.051 -0.006 RESID 21 (K): CA 56.987 56.987 57.071 -0.084 RESID 21 (K): CB 33.952 33.952 33.157 0.795 RESID 21 (K): H 7.441 7.441 7.478 -0.037 RESID 22 (A): N 119.898 119.898 120.113 -0.215 RESID 22 (A): HA 4.144 4.144 4.511 -0.367 RESID 22 (A): C 177.520 177.520 178.858 -1.338 RESID 22 (A): CA 53.181 53.181 52.437 0.744 RESID 22 (A): CB 20.231 20.231 19.407 0.824 RESID 22 (A): H 8.096 8.096 7.633 0.463 RESID 23 (G): N 107.148 107.148 108.965 -1.817 RESID 23 (G): CA 49.012 49.012 48.187 0.825 RESID 23 (G): H 8.484 8.484 8.251 0.233 RESID 24 (P): HA 4.174 4.174 4.326 -0.152 RESID 24 (P): C 179.318 179.318 178.467 0.851 RESID 24 (P): CA 65.953 65.953 65.312 0.641 RESID 24 (P): CB 31.371 31.371 31.306 0.065 RESID 25 (L): N 118.416 118.416 119.993 -1.577 RESID 25 (L): HA 4.356 4.356 4.530 -0.174 RESID 25 (L): C 177.871 177.871 179.148 -1.277 RESID 25 (L): CA 57.935 57.935 57.095 0.840 RESID 25 (L): CB 42.350 42.350 42.101 0.249 RESID 25 (L): H 7.394 7.394 7.102 0.292 RESID 26 (Q): N 119.819 119.819 119.194 0.625 RESID 26 (Q): HA 3.894 3.894 3.977 -0.083 RESID 26 (Q): C 179.865 179.865 178.863 1.002 RESID 26 (Q): CA 59.771 59.771 59.333 0.438 RESID 26 (Q): CB 27.554 27.554 28.108 -0.554 RESID 26 (Q): H 8.885 8.885 8.535 0.350 RESID 27 (R): N 119.761 119.761 119.815 -0.054 RESID 27 (R): HA 4.141 4.141 4.086 0.055 RESID 27 (R): C 178.950 178.950 178.785 0.165 RESID 27 (R): CA 59.636 59.636 59.091 0.545 RESID 27 (R): CB 30.416 30.416 29.782 0.634 RESID 27 (R): H 8.694 8.694 8.208 0.486 RESID 28 (Y): N 122.540 122.540 120.885 1.655 RESID 28 (Y): HA 4.171 4.171 4.212 -0.041 RESID 28 (Y): C 177.843 177.843 177.234 0.609 RESID 28 (Y): CA 62.278 62.278 61.531 0.747 RESID 28 (Y): CB 39.713 39.713 38.449 1.264 RESID 28 (Y): H 8.211 8.211 7.824 0.387 RESID 29 (A): N 120.477 120.477 121.229 -0.752 RESID 29 (A): HA 3.762 3.762 3.840 -0.078 RESID 29 (A): C 178.739 178.739 179.345 -0.606 RESID 29 (A): CA 55.185 55.185 55.204 -0.019 RESID 29 (A): CB 17.929 17.929 17.970 -0.041 RESID 29 (A): H 9.065 9.065 8.834 0.231 RESID 30 (A): N 118.596 118.596 120.498 -1.902 RESID 30 (A): HA 4.287 4.287 4.102 0.185 RESID 30 (A): C 180.895 180.895 179.791 1.104 RESID 30 (A): CA 55.076 55.076 55.337 -0.262 RESID 30 (A): CB 18.086 18.086 18.202 -0.116 RESID 30 (A): H 7.741 7.741 8.639 -0.898 RESID 31 (T): N 116.024 116.024 116.567 -0.543 RESID 31 (T): HA 3.995 3.995 3.990 0.005 RESID 31 (T): C 176.687 176.687 176.643 0.044 RESID 31 (T): CA 66.452 66.452 66.755 -0.303 RESID 31 (T): CB 68.867 68.867 68.512 0.355 RESID 31 (T): H 7.914 7.914 7.739 0.175 RESID 32 (I): N 121.094 121.094 121.850 -0.756 RESID 32 (I): HA 3.815 3.815 3.603 0.212 RESID 32 (I): C 178.583 178.583 178.123 0.460 RESID 32 (I): CA 64.153 64.153 63.860 0.293 RESID 32 (I): CB 36.940 36.940 36.451 0.489 RESID 32 (I): H 7.846 7.846 8.070 -0.224 RESID 33 (Q): N 119.832 119.832 119.321 0.511 RESID 33 (Q): HA 3.839 3.839 3.951 -0.112 RESID 33 (Q): C 178.264 178.264 178.957 -0.693 RESID 33 (Q): CA 59.858 59.858 58.889 0.969 RESID 33 (Q): CB 29.365 29.365 28.117 1.248 RESID 33 (Q): H 8.374 8.374 8.495 -0.121 RESID 34 (S): N 112.726 112.726 114.434 -1.708 RESID 34 (S): HA 4.333 4.333 4.085 0.248 RESID 34 (S): C 176.817 176.817 176.485 0.332 RESID 34 (S): CA 60.915 60.915 61.462 -0.547 RESID 34 (S): CB 63.235 63.235 62.772 0.463 RESID 34 (S): H 7.816 7.816 8.022 -0.206 RESID 35 (Q): N 120.724 120.724 119.633 1.091 RESID 35 (Q): HA 4.194 4.194 4.177 0.017 RESID 35 (Q): C 177.930 177.930 177.549 0.381 RESID 35 (Q): CA 58.109 58.109 57.505 0.604 RESID 35 (Q): CB 29.188 29.188 28.920 0.268 RESID 35 (Q): H 8.034 8.034 7.566 0.468 RESID 36 (R): N 116.267 116.267 119.533 -3.266 RESID 36 (R): HA 4.398 4.398 4.179 0.219 RESID 36 (R): C 177.013 177.013 177.844 -0.831 RESID 36 (R): CA 56.424 56.424 56.468 -0.044 RESID 36 (R): CB 31.418 31.418 30.686 0.732 RESID 36 (R): H 8.091 8.091 7.864 0.227 RESID 37 (G): N 109.299 109.299 107.871 1.428 RESID 37 (G): C 173.661 173.661 173.535 0.126 RESID 37 (G): CA 46.270 46.270 45.184 1.086 RESID 37 (G): H 7.972 7.972 7.907 0.065 RESID 38 (D): N 119.246 119.246 122.994 -3.748 RESID 38 (D): HA 4.715 4.715 4.635 0.080 RESID 38 (D): C 175.405 175.405 175.426 -0.021 RESID 38 (D): CA 53.171 53.171 52.489 0.682 RESID 38 (D): CB 41.640 41.640 42.643 -1.003 RESID 38 (D): H 7.838 7.838 7.647 0.191 RESID 39 (Y): N 121.210 121.210 122.631 -1.421 RESID 39 (Y): HA 4.527 4.527 4.621 -0.094 RESID 39 (Y): C 176.937 176.937 176.636 0.301 RESID 39 (Y): CA 58.128 58.128 58.807 -0.679 RESID 39 (Y): CB 38.588 38.588 38.114 0.474 RESID 39 (Y): H 8.202 8.202 8.475 -0.273 RESID 40 (N): N 120.622 120.622 120.767 -0.145 RESID 40 (N): HA 4.619 4.619 4.480 0.139 RESID 40 (N): C 175.853 175.853 176.619 -0.766 RESID 40 (N): CA 54.383 54.383 55.242 -0.859 RESID 40 (N): CB 39.506 39.506 39.473 0.033 RESID 40 (N): H 8.393 8.393 8.729 -0.336 RESID 41 (G): N 107.971 107.971 106.208 1.763 RESID 41 (G): C 173.926 173.926 174.452 -0.526 RESID 41 (G): CA 45.930 45.930 45.019 0.911 RESID 41 (G): H 8.103 8.103 8.116 -0.013 RESID 42 (K): N 119.472 119.472 122.488 -3.016 RESID 42 (K): HA 4.489 4.489 4.491 -0.002 RESID 42 (K): C 176.201 176.201 175.895 0.306 RESID 42 (K): CA 57.709 57.709 56.659 1.050 RESID 42 (K): CB 34.345 34.345 33.547 0.798 RESID 42 (K): H 8.652 8.652 8.562 0.090 RESID 43 (V): N 112.852 112.852 111.929 0.923 RESID 43 (V): HA 5.330 5.330 5.144 0.186 RESID 43 (V): C 174.906 174.906 174.490 0.416 RESID 43 (V): CA 59.264 59.264 59.161 0.103 RESID 43 (V): CB 35.953 35.953 35.932 0.021 RESID 43 (V): H 7.840 7.840 7.170 0.670 RESID 44 (L): N 123.642 123.642 121.471 2.171 RESID 44 (L): HA 4.789 4.789 4.977 -0.188 RESID 44 (L): C 175.260 175.260 174.924 0.336 RESID 44 (L): CA 53.876 53.876 54.052 -0.176 RESID 44 (L): CB 47.498 47.498 46.048 1.450 RESID 44 (L): H 8.610 8.610 8.909 -0.299 RESID 45 (S): N 124.267 124.267 122.167 2.100 RESID 45 (S): HA 5.052 5.052 5.299 -0.247 RESID 45 (S): C 174.246 174.246 174.375 -0.129 RESID 45 (S): CA 58.852 58.852 57.541 1.311 RESID 45 (S): CB 63.509 63.509 63.281 0.228 RESID 45 (S): H 9.111 9.111 8.339 0.772 RESID 46 (I): N 118.924 118.924 119.894 -0.970 RESID 46 (I): HA 4.780 4.780 4.718 0.062 RESID 46 (I): C 174.199 174.199 174.883 -0.684 RESID 46 (I): CA 59.602 59.602 58.386 1.216 RESID 46 (I): CB 41.595 41.595 41.738 -0.143 RESID 46 (I): H 8.542 8.542 8.893 -0.351 RESID 47 (R): N 119.572 119.572 121.153 -1.581 RESID 47 (R): HA 4.865 4.865 4.444 0.421 RESID 47 (R): C 178.511 178.511 178.026 0.485 RESID 47 (R): CA 54.508 54.508 55.908 -1.400 RESID 47 (R): CB 33.318 33.318 31.306 2.011 RESID 47 (R): H 9.488 9.488 8.649 0.839 RESID 48 (Q): N 122.809 122.809 121.497 1.312 RESID 48 (Q): HA 3.818 3.818 3.985 -0.167 RESID 48 (Q): C 178.972 178.972 176.870 2.102 RESID 48 (Q): CA 60.527 60.527 59.032 1.495 RESID 48 (Q): CB 28.284 28.284 27.918 0.366 RESID 48 (Q): H 9.350 9.350 8.863 0.487 RESID 49 (D): N 115.682 115.682 117.858 -2.176 RESID 49 (D): HA 4.360 4.360 4.618 -0.258 RESID 49 (D): C 178.758 178.758 177.252 1.506 RESID 49 (D): CA 57.357 57.357 56.047 1.310 RESID 49 (D): CB 40.483 40.483 40.362 0.121 RESID 49 (D): H 8.855 8.855 8.399 0.456 RESID 50 (D): N 117.926 117.926 119.585 -1.659 RESID 50 (D): HA 4.612 4.612 4.427 0.185 RESID 50 (D): C 177.865 177.865 178.634 -0.769 RESID 50 (D): CA 58.075 58.075 56.352 1.723 RESID 50 (D): CB 41.639 41.639 41.224 0.415 RESID 50 (D): H 7.519 7.519 7.254 0.265 RESID 51 (L): N 118.893 118.893 120.354 -1.461 RESID 51 (L): HA 3.912 3.912 4.117 -0.205 RESID 51 (L): C 178.254 178.254 178.051 0.203 RESID 51 (L): CA 58.129 58.129 57.710 0.419 RESID 51 (L): CB 41.397 41.397 41.626 -0.229 RESID 51 (L): H 7.444 7.444 7.767 -0.323 RESID 52 (R): N 117.366 117.366 116.720 0.646 RESID 52 (R): HA 3.910 3.910 4.018 -0.108 RESID 52 (R): C 178.886 178.886 178.285 0.601 RESID 52 (R): CA 60.285 60.285 59.183 1.102 RESID 52 (R): CB 29.818 29.818 29.983 -0.165 RESID 52 (R): H 7.757 7.757 7.421 0.336 RESID 53 (T): N 118.266 118.266 116.309 1.957 RESID 53 (T): HA 3.924 3.924 4.040 -0.116 RESID 53 (T): C 176.626 176.626 175.804 0.822 RESID 53 (T): CA 67.001 67.001 65.959 1.042 RESID 53 (T): CB 68.759 68.759 68.637 0.122 RESID 53 (T): H 7.973 7.973 7.601 0.372 RESID 54 (L): N 122.030 122.030 121.241 0.789 RESID 54 (L): HA 3.809 3.809 3.472 0.337 RESID 54 (L): C 177.755 177.755 177.614 0.141 RESID 54 (L): CA 57.823 57.823 57.294 0.529 RESID 54 (L): CB 43.089 43.089 40.814 2.275 RESID 54 (L): H 8.355 8.355 7.294 1.061 RESID 55 (A): N 122.634 122.634 121.370 1.264 RESID 55 (A): HA 3.892 3.892 3.957 -0.065 RESID 55 (A): C 179.192 179.192 179.432 -0.240 RESID 55 (A): CA 56.505 56.505 55.423 1.082 RESID 55 (A): CB 17.164 17.164 17.782 -0.618 RESID 55 (A): H 8.195 8.195 7.508 0.687 RESID 56 (V): N 118.079 118.079 118.000 0.079 RESID 56 (V): HA 3.861 3.861 3.696 0.165 RESID 56 (V): C 180.389 180.389 178.607 1.782 RESID 56 (V): CA 66.587 66.587 66.063 0.524 RESID 56 (V): CB 31.693 31.693 31.210 0.483 RESID 56 (V): H 7.402 7.402 7.282 0.119 RESID 57 (I): N 122.536 122.536 119.276 3.260 RESID 57 (I): HA 3.604 3.604 3.631 -0.026 RESID 57 (I): C 177.942 177.942 177.190 0.752 RESID 57 (I): CA 65.843 65.843 63.983 1.861 RESID 57 (I): CB 38.386 38.386 37.490 0.896 RESID 57 (I): H 7.893 7.893 6.946 0.947 RESID 58 (Y): N 117.060 117.060 114.293 2.767 RESID 58 (Y): HA 4.131 4.131 4.583 -0.452 RESID 58 (Y): C 174.728 174.728 175.352 -0.624 RESID 58 (Y): CA 60.764 60.764 55.890 4.874 RESID 58 (Y): CB 39.027 39.027 37.453 1.574 RESID 58 (Y): H 8.319 8.319 7.158 1.161 RESID 59 (D): N 122.545 122.545 118.160 4.385 RESID 59 (D): HA 4.350 4.350 4.390 -0.040 RESID 59 (D): C 174.853 174.853 175.685 -0.832 RESID 59 (D): CA 55.113 55.113 55.811 -0.698 RESID 59 (D): CB 39.812 39.812 39.850 -0.038 RESID 59 (D): H 8.177 8.177 7.817 0.360 RESID 60 (Q): N 116.007 116.007 117.710 -1.703 RESID 60 (Q): HA 4.730 4.730 4.709 0.021 RESID 60 (Q): C 174.853 174.853 174.387 0.466 RESID 60 (Q): CA 53.513 53.513 53.630 -0.117 RESID 60 (Q): CB 34.384 34.384 31.561 2.823 RESID 60 (Q): H 8.424 8.424 8.165 0.259 RESID 61 (S): N 116.009 116.009 115.177 0.832 RESID 61 (S): HA 4.783 4.783 4.747 0.036 RESID 61 (S): CA 56.443 56.443 53.968 2.475 RESID 61 (S): CB 62.811 62.811 64.402 -1.591 RESID 61 (S): H 8.424 8.424 8.469 -0.045 RESID 62 (P): HA 4.036 4.036 4.196 -0.160 RESID 62 (P): C 179.161 179.161 178.508 0.653 RESID 62 (P): CA 66.496 66.496 65.126 1.371 RESID 62 (P): CB 31.780 31.780 31.770 0.010 RESID 63 (S): N 114.103 114.103 114.949 -0.846 RESID 63 (S): HA 4.838 4.838 4.143 0.695 RESID 63 (S): C 176.141 176.141 176.786 -0.645 RESID 63 (S): CB 62.293 62.293 62.667 -0.374 RESID 63 (S): H 8.596 8.596 8.177 0.419 RESID 64 (V): N 125.461 125.461 117.342 8.119 RESID 64 (V): HA 3.561 3.561 3.904 -0.343 RESID 64 (V): C 178.754 178.754 177.485 1.269 RESID 64 (V): CA 66.432 66.432 64.848 1.584 RESID 64 (V): CB 32.017 32.017 31.345 0.672 RESID 64 (V): H 7.381 7.381 7.377 0.004 RESID 65 (L): N 121.843 121.843 122.922 -1.079 RESID 65 (L): HA 3.899 3.899 4.061 -0.162 RESID 65 (L): C 178.836 178.836 178.607 0.229 RESID 65 (L): CA 57.312 57.312 58.428 -1.116 RESID 65 (L): CB 41.255 41.255 41.065 0.190 RESID 65 (L): H 8.437 8.437 8.382 0.055 RESID 66 (T): N 115.794 115.794 115.075 0.719 RESID 66 (T): HA 3.321 3.321 3.875 -0.554 RESID 66 (T): C 175.591 175.591 176.773 -1.182 RESID 66 (T): CA 69.056 69.056 67.213 1.843 RESID 66 (T): CB 67.992 67.992 68.118 -0.126 RESID 66 (T): H 8.079 8.079 8.322 -0.243 RESID 67 (E): N 118.543 118.543 121.837 -3.294 RESID 67 (E): HA 3.841 3.841 3.886 -0.045 RESID 67 (E): C 179.342 179.342 178.907 0.435 RESID 67 (E): CA 59.225 59.225 59.507 -0.282 RESID 67 (E): CB 28.921 28.921 29.043 -0.122 RESID 67 (E): H 7.594 7.594 7.546 0.048 RESID 68 (Q): N 120.882 120.882 118.956 1.926 RESID 68 (Q): HA 3.700 3.700 3.655 0.045 RESID 68 (Q): C 177.403 177.403 178.004 -0.601 RESID 68 (Q): CA 58.394 58.394 58.129 0.265 RESID 68 (Q): CB 28.374 28.374 28.018 0.356 RESID 68 (Q): H 7.847 7.847 8.009 -0.162 RESID 69 (L): N 118.421 118.421 119.583 -1.162 RESID 69 (L): HA 3.473 3.473 3.601 -0.128 RESID 69 (L): C 180.177 180.177 179.550 0.627 RESID 69 (L): CA 58.413 58.413 57.523 0.890 RESID 69 (L): CB 40.971 40.971 41.089 -0.118 RESID 69 (L): H 7.986 7.986 7.656 0.330 RESID 70 (I): N 121.346 121.346 119.116 2.230 RESID 70 (I): HA 4.160 4.160 3.943 0.217 RESID 70 (I): C 180.910 180.910 178.322 2.588 RESID 70 (I): CA 65.050 65.050 64.579 0.471 RESID 70 (I): CB 38.345 38.345 37.906 0.439 RESID 70 (I): H 8.262 8.262 7.989 0.273 RESID 71 (S): N 120.236 120.236 115.194 5.042 RESID 71 (S): HA 4.273 4.273 4.226 0.047 RESID 71 (S): C 177.045 177.045 175.766 1.279 RESID 71 (S): CA 62.544 62.544 61.470 1.074 RESID 71 (S): CB 62.839 62.839 62.996 -0.157 RESID 71 (S): H 8.388 8.388 7.460 0.928 RESID 72 (W): N 119.364 119.364 119.921 -0.557 RESID 72 (W): HA 4.926 4.926 4.750 0.176 RESID 72 (W): C 176.839 176.839 177.051 -0.212 RESID 72 (W): CA 55.764 55.764 57.020 -1.256 RESID 72 (W): CB 31.264 31.264 28.832 2.432 RESID 72 (W): H 8.066 8.066 7.749 0.317 RESID 73 (G): N 106.514 106.514 105.461 1.053 RESID 73 (G): C 174.697 174.697 175.062 -0.365 RESID 73 (G): CA 45.403 45.403 46.014 -0.611 RESID 73 (G): H 8.242 8.242 7.511 0.731 RESID 74 (V): N 114.793 114.793 118.457 -3.664 RESID 74 (V): HA 4.197 4.197 4.087 0.110 RESID 74 (V): C 174.015 174.015 174.886 -0.871 RESID 74 (V): CA 63.113 63.113 64.529 -1.416 RESID 74 (V): CB 32.849 32.849 32.686 0.163 RESID 74 (V): H 7.834 7.834 7.879 -0.045 RESID 75 (L): N 118.357 118.357 120.275 -1.918 RESID 75 (L): HA 4.911 4.911 5.089 -0.178 RESID 75 (L): C 175.022 175.022 174.985 0.037 RESID 75 (L): CA 52.632 52.632 52.670 -0.038 RESID 75 (L): CB 47.158 47.158 45.716 1.442 RESID 75 (L): H 6.898 6.898 7.590 -0.692 RESID 76 (D): N 122.400 122.400 126.403 -4.003 RESID 76 (D): HA 4.603 4.603 4.538 0.065 RESID 76 (D): C 176.384 176.384 177.225 -0.841 RESID 76 (D): CA 54.383 54.383 54.456 -0.073 RESID 76 (D): CB 43.227 43.227 43.268 -0.041 RESID 76 (D): H 8.412 8.412 7.916 0.496 RESID 77 (A): N 123.828 123.828 129.967 -6.139 RESID 77 (A): HA 4.054 4.054 3.919 0.135 RESID 77 (A): C 179.068 179.068 179.074 -0.006 RESID 77 (A): CA 54.731 54.731 55.003 -0.272 RESID 77 (A): CB 18.749 18.749 18.767 -0.018 RESID 77 (A): H 8.601 8.601 8.710 -0.109 RESID 78 (D): N 118.882 118.882 118.962 -0.080 RESID 78 (D): HA 4.513 4.513 4.330 0.183 RESID 78 (D): C 174.868 174.868 177.783 -2.915 RESID 78 (D): CA 56.278 56.278 56.397 -0.119 RESID 78 (D): CB 40.908 40.908 40.599 0.309 RESID 78 (D): H 8.791 8.791 7.982 0.809 RESID 79 (A): N 121.027 121.027 122.656 -1.629 RESID 79 (A): HA 4.001 4.001 3.927 0.074 RESID 79 (A): C 178.803 178.803 179.063 -0.260 RESID 79 (A): CA 54.391 54.391 55.035 -0.644 RESID 79 (A): CB 19.920 19.920 18.477 1.443 RESID 79 (A): H 8.287 8.287 7.904 0.383 RESID 80 (R): N 115.805 115.805 116.552 -0.747 RESID 80 (R): HA 3.924 3.924 4.026 -0.102 RESID 80 (R): C 178.254 178.254 177.887 0.367 RESID 80 (R): CA 59.229 59.229 59.106 0.123 RESID 80 (R): CB 30.257 30.257 29.862 0.395 RESID 80 (R): H 7.689 7.689 8.304 -0.615 RESID 81 (R): N 117.554 117.554 120.425 -2.871 RESID 81 (R): HA 4.206 4.206 4.171 0.035 RESID 81 (R): C 177.214 177.214 177.802 -0.588 RESID 81 (R): CA 57.693 57.693 58.044 -0.350 RESID 81 (R): CB 30.242 30.242 29.780 0.462 RESID 81 (R): H 7.782 7.782 7.823 -0.041 RESID 82 (A): N 121.590 121.590 121.026 0.564 RESID 82 (A): HA 4.279 4.279 4.087 0.192 RESID 82 (A): C 177.798 177.798 179.123 -1.325 RESID 82 (A): CA 53.255 53.255 54.583 -1.328 RESID 82 (A): CB 19.563 19.563 18.914 0.649 RESID 82 (A): H 7.875 7.875 7.591 0.284 RESID 83 (V): N 114.483 114.483 116.617 -2.134 RESID 83 (V): HA 4.141 4.141 3.846 0.295 RESID 83 (V): C 175.572 175.572 175.407 0.165 RESID 83 (V): CA 62.041 62.041 63.951 -1.910 RESID 83 (V): CB 32.781 32.781 31.804 0.977 RESID 83 (V): H 7.503 7.503 8.083 -0.580 RESID 84 (A): N 125.870 125.870 120.343 5.527 RESID 84 (A): HA 4.321 4.321 4.052 0.269 RESID 84 (A): C 177.696 177.696 176.742 0.954 RESID 84 (A): CA 52.771 52.771 52.863 -0.092 RESID 84 (A): CB 19.512 19.512 16.823 2.689 RESID 84 (A): H 7.876 7.876 7.386 0.490 RESID 85 (S): N 114.965 114.965 115.613 -0.648 RESID 85 (S): HA 4.396 4.396 4.678 -0.281 RESID 85 (S): CA 58.393 58.393 57.897 0.496 RESID 85 (S): CB 63.915 63.915 65.728 -1.813 RESID 85 (S): H 8.521 8.521 7.968 0.553 RESID 86 (H): HA 4.666 4.666 4.945 -0.279 RESID 86 (H): C 174.868 174.868 173.603 1.265 RESID 86 (H): CA 56.321 56.321 55.817 0.504 RESID 86 (H): CB 30.312 30.312 31.470 -1.158 RESID 87 (D): N 121.205 121.205 123.028 -1.823 RESID 87 (D): HA 4.603 4.603 4.468 0.135 RESID 87 (D): C 175.917 175.917 177.120 -1.203 RESID 87 (D): CA 54.577 54.577 54.240 0.337 RESID 87 (D): CB 41.256 41.256 41.437 -0.181 RESID 87 (D): H 8.326 8.326 8.791 -0.465 RESID 88 (E): N 121.167 121.167 117.997 3.170 RESID 88 (E): HA 4.317 4.317 4.128 0.189 RESID 88 (E): C 175.455 175.455 174.836 0.619 RESID 88 (E): CA 56.372 56.372 58.070 -1.698 RESID 88 (E): CB 30.373 30.373 29.115 1.258 RESID 88 (E): H 8.352 8.352 8.769 -0.417 N HA C CA CB H RESID 6 (K): -1.070 0.044 -0.584 0.129 -0.108 0.401 RESID 7 (L): -1.214 -0.110 -0.422 0.229 -1.122 -0.363 RESID 8 (V): -1.612 -0.037 0.345 -0.252 1.996 -0.511 RESID 9 (L): -3.188 -0.031 1.077 -0.201 -0.519 -0.124 RESID 10 (D): -4.314 -0.024 -0.113 -0.051 -1.095 -0.092 RESID 11 (L): -2.996 -0.019 1.298 -0.675 -1.192 -0.446 RESID 12 (E): 3.339 0.157 0.834 0.553 0.205 0.447 RESID 13 (R): 0.049 0.019 0.997 -0.123 -0.180 -0.942 RESID 14 (L): 0.630 -0.195 -1.668 -0.101 0.109 0.427 RESID 15 (A): -0.492 -0.059 0.406 0.335 0.082 -0.245 RESID 16 (T): -6.666 0.165 0.112 -1.677 0.741 0.103 RESID 17 (V): 2.688 -0.138 ----- 0.993 0.603 -0.047 RESID 18 (P): ----- -0.000 0.564 1.277 0.330 ----- RESID 19 (A): 3.251 -0.059 0.151 0.582 0.352 0.286 RESID 20 (E): -0.593 0.085 -0.481 0.504 -0.283 0.642 RESID 21 (K): -1.150 0.326 -0.006 -0.084 0.795 -0.037 RESID 22 (A): -0.215 -0.367 -1.338 0.744 0.824 0.463 RESID 23 (G): -1.817 ----- ----- 0.825 ----- 0.233 RESID 24 (P): ----- -0.152 0.851 0.641 0.065 ----- RESID 25 (L): -1.577 -0.174 -1.277 0.840 0.249 0.292 RESID 26 (Q): 0.625 -0.083 1.002 0.438 -0.554 0.350 RESID 27 (R): -0.054 0.055 0.165 0.545 0.634 0.486 RESID 28 (Y): 1.655 -0.041 0.609 0.747 1.264 0.387 RESID 29 (A): -0.752 -0.078 -0.606 -0.019 -0.041 0.231 RESID 30 (A): -1.902 0.185 1.104 -0.262 -0.116 -0.898 RESID 31 (T): -0.543 0.005 0.044 -0.303 0.355 0.175 RESID 32 (I): -0.756 0.212 0.460 0.293 0.489 -0.224 RESID 33 (Q): 0.511 -0.112 -0.693 0.969 1.248 -0.121 RESID 34 (S): -1.708 0.248 0.332 -0.547 0.463 -0.206 RESID 35 (Q): 1.091 0.017 0.381 0.604 0.268 0.468 RESID 36 (R): -3.266 0.219 -0.831 -0.044 0.732 0.227 RESID 37 (G): 1.428 ----- 0.126 1.086 ----- 0.065 RESID 38 (D): -3.748 0.080 -0.021 0.682 -1.003 0.191 RESID 39 (Y): -1.421 -0.094 0.301 -0.679 0.474 -0.273 RESID 40 (N): -0.145 0.139 -0.766 -0.859 0.033 -0.336 RESID 41 (G): 1.763 ----- -0.526 0.911 ----- -0.013 RESID 42 (K): -3.016 -0.002 0.306 1.050 0.798 0.090 RESID 43 (V): 0.923 0.186 0.416 0.103 0.021 0.670 RESID 44 (L): 2.171 -0.188 0.336 -0.176 1.450 -0.299 RESID 45 (S): 2.100 -0.247 -0.129 1.311 0.228 0.772 RESID 46 (I): -0.970 0.062 -0.684 1.216 -0.143 -0.351 RESID 47 (R): -1.581 0.421 0.485 -1.400 2.011 0.839 RESID 48 (Q): 1.312 -0.167 2.102 1.495 0.366 0.487 RESID 49 (D): -2.176 -0.258 1.506 1.310 0.121 0.456 RESID 50 (D): -1.659 0.185 -0.769 1.723 0.415 0.265 RESID 51 (L): -1.461 -0.205 0.203 0.419 -0.229 -0.323 RESID 52 (R): 0.646 -0.108 0.601 1.102 -0.165 0.336 RESID 53 (T): 1.957 -0.116 0.822 1.042 0.122 0.372 RESID 54 (L): 0.789 0.337 0.141 0.529 2.275 1.061 RESID 55 (A): 1.264 -0.065 -0.240 1.082 -0.618 0.687 RESID 56 (V): 0.079 0.165 1.782 0.524 0.483 0.119 RESID 57 (I): 3.260 -0.026 0.752 1.861 0.896 0.947 RESID 58 (Y): 2.767 -0.452 -0.624 4.874 1.574 1.161 RESID 59 (D): 4.385 -0.040 -0.832 -0.698 -0.038 0.360 RESID 60 (Q): -1.703 0.021 0.466 -0.117 2.823 0.259 RESID 61 (S): 0.832 0.036 ----- 2.475 -1.591 -0.045 RESID 62 (P): ----- -0.160 0.653 1.371 0.010 ----- RESID 63 (S): -0.846 0.695 -0.645 ----- -0.374 0.419 RESID 64 (V): 8.119 -0.343 1.269 1.584 0.672 0.004 RESID 65 (L): -1.079 -0.162 0.229 -1.116 0.190 0.055 RESID 66 (T): 0.719 -0.554 -1.182 1.843 -0.126 -0.243 RESID 67 (E): -3.294 -0.045 0.435 -0.282 -0.122 0.048 RESID 68 (Q): 1.926 0.045 -0.601 0.265 0.356 -0.162 RESID 69 (L): -1.162 -0.128 0.627 0.890 -0.118 0.330 RESID 70 (I): 2.230 0.217 2.588 0.471 0.439 0.273 RESID 71 (S): 5.042 0.047 1.279 1.074 -0.157 0.928 RESID 72 (W): -0.557 0.176 -0.212 -1.256 2.432 0.317 RESID 73 (G): 1.053 ----- -0.365 -0.611 ----- 0.731 RESID 74 (V): -3.664 0.110 -0.871 -1.416 0.163 -0.045 RESID 75 (L): -1.918 -0.178 0.037 -0.038 1.442 -0.692 RESID 76 (D): -4.003 0.065 -0.841 -0.073 -0.041 0.496 RESID 77 (A): -6.139 0.135 -0.006 -0.272 -0.018 -0.109 RESID 78 (D): -0.080 0.183 -2.915 -0.119 0.309 0.809 RESID 79 (A): -1.629 0.074 -0.260 -0.644 1.443 0.383 RESID 80 (R): -0.747 -0.102 0.367 0.123 0.395 -0.615 RESID 81 (R): -2.871 0.035 -0.588 -0.350 0.462 -0.041 RESID 82 (A): 0.564 0.192 -1.325 -1.328 0.649 0.284 RESID 83 (V): -2.134 0.295 0.165 -1.910 0.977 -0.580 RESID 84 (A): 5.527 0.269 0.954 -0.092 2.689 0.490 RESID 85 (S): -0.648 -0.281 ----- 0.496 -1.813 0.553 RESID 86 (H): ----- -0.279 1.265 0.504 -1.158 ----- RESID 87 (D): -1.823 0.135 -1.203 0.337 -0.181 -0.465 RESID 88 (E): 3.170 0.189 0.619 -1.698 1.258 -0.417 DATA CS_STAT_INFO N RMS: 2.511 ppm Count: 79 Average Difference: 0.234 +/- 2.516 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 88 Average Difference: -0.039 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.890 ppm Count: 80 Average Difference: -0.106 +/- 0.889 ppm DATA CS_STAT_INFO CA RMS: 1.055 ppm Count: 83 Average Difference: -0.303 +/- 1.016 ppm DATA CS_STAT_INFO CB RMS: 0.941 ppm Count: 80 Average Difference: -0.342 +/- 0.883 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 79 Average Difference: -0.147 +/- 0.444 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 5 (P): HA 4.401 4.401 4.329 0.072 RESID 5 (P): C 176.334 176.334 176.180 0.154 RESID 5 (P): CA 62.783 62.783 63.302 -0.519 RESID 5 (P): CB 32.354 32.354 32.084 0.270 RESID 6 (K): N 121.980 121.980 124.555 -2.575 RESID 6 (K): HA 4.374 4.374 4.352 0.022 RESID 6 (K): C 175.715 175.715 176.339 -0.624 RESID 6 (K): CA 56.172 56.172 55.823 0.349 RESID 6 (K): CB 33.270 33.270 32.509 0.761 RESID 6 (K): H 8.546 8.546 8.270 0.276 RESID 7 (L): N 125.018 125.018 127.799 -2.781 RESID 7 (L): HA 4.523 4.523 4.428 0.095 RESID 7 (L): C 174.994 174.994 175.495 -0.501 RESID 7 (L): CA 54.050 54.050 54.184 -0.134 RESID 7 (L): CB 43.171 43.171 41.493 1.678 RESID 7 (L): H 8.620 8.620 8.149 0.471 RESID 8 (V): N 121.522 121.522 121.631 -0.109 RESID 8 (V): HA 4.547 4.547 4.756 -0.209 RESID 8 (V): C 175.042 175.042 175.465 -0.423 RESID 8 (V): CA 61.206 61.206 60.253 0.953 RESID 8 (V): CB 34.596 34.596 31.798 2.798 RESID 8 (V): H 8.084 8.084 8.009 0.075 RESID 9 (L): N 126.312 126.312 123.773 2.539 RESID 9 (L): HA 4.940 4.940 5.186 -0.246 RESID 9 (L): C 175.831 175.831 175.852 -0.021 RESID 9 (L): CA 53.546 53.546 52.819 0.727 RESID 9 (L): CB 44.233 44.233 43.376 0.857 RESID 9 (L): H 9.137 9.137 9.038 0.099 RESID 10 (D): N 123.236 123.236 123.774 -0.538 RESID 10 (D): HA 4.848 4.848 4.858 -0.010 RESID 10 (D): C 176.685 176.685 176.842 -0.157 RESID 10 (D): CA 53.593 53.593 54.621 -1.028 RESID 10 (D): CB 40.820 40.820 42.557 -1.737 RESID 10 (D): H 9.002 9.002 8.768 0.234 RESID 11 (L): N 124.059 124.059 126.345 -2.286 RESID 11 (L): HA 4.066 4.066 4.184 -0.118 RESID 11 (L): C 180.169 180.169 178.703 1.466 RESID 11 (L): CA 57.013 57.013 56.729 0.284 RESID 11 (L): CB 40.850 40.850 41.965 -1.115 RESID 11 (L): H 8.273 8.273 8.625 -0.352 RESID 12 (E): N 121.967 121.967 119.544 2.423 RESID 12 (E): HA 4.174 4.174 4.087 0.087 RESID 12 (E): C 179.719 179.719 178.797 0.922 RESID 12 (E): CA 59.628 59.628 59.038 0.591 RESID 12 (E): CB 29.560 29.560 29.717 -0.157 RESID 12 (E): H 8.273 8.273 8.162 0.111 RESID 13 (R): N 119.595 119.595 119.398 0.197 RESID 13 (R): HA 4.172 4.172 4.178 -0.006 RESID 13 (R): C 179.909 179.909 178.956 0.953 RESID 13 (R): CA 57.311 57.311 57.366 -0.055 RESID 13 (R): CB 29.555 29.555 29.940 -0.385 RESID 13 (R): H 8.081 8.081 9.045 -0.964 RESID 14 (L): N 120.325 120.325 119.903 0.422 RESID 14 (L): HA 3.947 3.947 4.161 -0.214 RESID 14 (L): C 177.166 177.166 178.641 -1.475 RESID 14 (L): CA 57.574 57.574 57.554 0.020 RESID 14 (L): CB 41.798 41.798 41.566 0.232 RESID 14 (L): H 8.205 8.205 8.169 0.036 RESID 15 (A): N 117.835 117.835 118.906 -1.071 RESID 15 (A): HA 4.125 4.125 4.183 -0.058 RESID 15 (A): C 178.500 178.500 178.195 0.305 RESID 15 (A): CA 54.320 54.320 54.290 0.030 RESID 15 (A): CB 18.712 18.712 18.636 0.076 RESID 15 (A): H 7.265 7.265 7.411 -0.146 RESID 16 (T): N 105.967 105.967 109.887 -3.920 RESID 16 (T): HA 4.378 4.378 4.256 0.122 RESID 16 (T): C 174.639 174.639 174.709 -0.070 RESID 16 (T): CA 61.642 61.642 62.408 -0.766 RESID 16 (T): CB 69.957 69.957 69.165 0.792 RESID 16 (T): H 7.530 7.530 7.488 0.042 RESID 17 (V): N 126.962 126.962 125.374 1.588 RESID 17 (V): HA 3.985 3.985 4.100 -0.115 RESID 17 (V): CA 60.535 60.535 59.511 1.024 RESID 17 (V): CB 32.388 32.388 30.925 1.463 RESID 17 (V): H 7.208 7.208 7.187 0.021 RESID 18 (P): HA 4.268 4.268 4.309 -0.041 RESID 18 (P): C 178.094 178.094 177.378 0.716 RESID 18 (P): CA 63.848 63.848 62.919 0.929 RESID 18 (P): CB 32.711 32.711 32.373 0.338 RESID 19 (A): N 128.383 128.383 127.704 0.679 RESID 19 (A): HA 3.944 3.944 4.020 -0.076 RESID 19 (A): C 180.008 180.008 179.711 0.297 RESID 19 (A): CA 55.317 55.317 54.543 0.774 RESID 19 (A): CB 18.914 18.914 18.384 0.530 RESID 19 (A): H 8.872 8.872 8.606 0.266 RESID 20 (E): N 118.522 118.522 118.132 0.390 RESID 20 (E): HA 4.114 4.114 4.049 0.065 RESID 20 (E): C 177.573 177.573 177.681 -0.108 RESID 20 (E): CA 59.636 59.636 58.781 0.855 RESID 20 (E): CB 28.838 28.838 29.061 -0.223 RESID 20 (E): H 9.459 9.459 8.787 0.672 RESID 21 (K): N 115.147 115.147 115.989 -0.842 RESID 21 (K): HA 4.652 4.652 4.343 0.309 RESID 21 (K): C 177.045 177.045 177.072 -0.027 RESID 21 (K): CA 56.987 56.987 56.818 0.169 RESID 21 (K): CB 33.952 33.952 34.127 -0.175 RESID 21 (K): H 7.441 7.441 7.674 -0.233 RESID 22 (A): N 119.898 119.898 120.976 -1.078 RESID 22 (A): HA 4.144 4.144 4.467 -0.323 RESID 22 (A): C 177.520 177.520 178.869 -1.349 RESID 22 (A): CA 53.181 53.181 52.388 0.793 RESID 22 (A): CB 20.231 20.231 18.630 1.601 RESID 22 (A): H 8.096 8.096 8.220 -0.124 RESID 23 (G): N 107.148 107.148 109.114 -1.966 RESID 23 (G): CA 49.012 49.012 47.860 1.152 RESID 23 (G): H 8.484 8.484 8.073 0.411 RESID 24 (P): HA 4.174 4.174 4.440 -0.266 RESID 24 (P): C 179.318 179.318 178.092 1.226 RESID 24 (P): CA 65.953 65.953 65.052 0.901 RESID 24 (P): CB 31.371 31.371 31.385 -0.014 RESID 25 (L): N 118.416 118.416 121.102 -2.686 RESID 25 (L): HA 4.356 4.356 4.605 -0.249 RESID 25 (L): C 177.871 177.871 178.928 -1.057 RESID 25 (L): CA 57.935 57.935 57.117 0.818 RESID 25 (L): CB 42.350 42.350 41.613 0.737 RESID 25 (L): H 7.394 7.394 7.718 -0.324 RESID 26 (Q): N 119.819 119.819 118.204 1.615 RESID 26 (Q): HA 3.894 3.894 4.033 -0.139 RESID 26 (Q): C 179.865 179.865 178.992 0.873 RESID 26 (Q): CA 59.771 59.771 59.142 0.630 RESID 26 (Q): CB 27.554 27.554 28.084 -0.530 RESID 26 (Q): H 8.885 8.885 8.668 0.217 RESID 27 (R): N 119.761 119.761 120.354 -0.593 RESID 27 (R): HA 4.141 4.141 4.080 0.061 RESID 27 (R): C 178.950 178.950 178.771 0.179 RESID 27 (R): CA 59.636 59.636 59.657 -0.021 RESID 27 (R): CB 30.416 30.416 30.169 0.247 RESID 27 (R): H 8.694 8.694 7.738 0.956 RESID 28 (Y): N 122.540 122.540 121.539 1.001 RESID 28 (Y): HA 4.171 4.171 4.092 0.079 RESID 28 (Y): C 177.843 177.843 177.178 0.665 RESID 28 (Y): CA 62.278 62.278 61.700 0.577 RESID 28 (Y): CB 39.713 39.713 38.454 1.259 RESID 28 (Y): H 8.211 8.211 8.201 0.010 RESID 29 (A): N 120.477 120.477 120.981 -0.504 RESID 29 (A): HA 3.762 3.762 3.943 -0.181 RESID 29 (A): C 178.739 178.739 179.351 -0.612 RESID 29 (A): CA 55.185 55.185 55.326 -0.141 RESID 29 (A): CB 17.929 17.929 17.983 -0.054 RESID 29 (A): H 9.065 9.065 8.779 0.286 RESID 30 (A): N 118.596 118.596 121.045 -2.449 RESID 30 (A): HA 4.287 4.287 4.378 -0.091 RESID 30 (A): C 180.895 180.895 180.133 0.762 RESID 30 (A): CA 55.076 55.076 54.692 0.384 RESID 30 (A): CB 18.086 18.086 18.438 -0.352 RESID 30 (A): H 7.741 7.741 8.304 -0.563 RESID 31 (T): N 116.024 116.024 118.041 -2.017 RESID 31 (T): HA 3.995 3.995 4.070 -0.075 RESID 31 (T): C 176.687 176.687 176.512 0.175 RESID 31 (T): CA 66.452 66.452 66.574 -0.122 RESID 31 (T): CB 68.867 68.867 68.857 0.010 RESID 31 (T): H 7.914 7.914 8.173 -0.259 RESID 32 (I): N 121.094 121.094 121.552 -0.458 RESID 32 (I): HA 3.815 3.815 3.565 0.250 RESID 32 (I): C 178.583 178.583 177.970 0.613 RESID 32 (I): CA 64.153 64.153 63.300 0.853 RESID 32 (I): CB 36.940 36.940 36.099 0.841 RESID 32 (I): H 7.846 7.846 8.251 -0.405 RESID 33 (Q): N 119.832 119.832 118.940 0.892 RESID 33 (Q): HA 3.839 3.839 3.954 -0.115 RESID 33 (Q): C 178.264 178.264 178.926 -0.662 RESID 33 (Q): CA 59.858 59.858 59.575 0.283 RESID 33 (Q): CB 29.365 29.365 28.620 0.744 RESID 33 (Q): H 8.374 8.374 8.481 -0.107 RESID 34 (S): N 112.726 112.726 114.929 -2.203 RESID 34 (S): HA 4.333 4.333 4.212 0.121 RESID 34 (S): C 176.817 176.817 176.597 0.220 RESID 34 (S): CA 60.915 60.915 61.555 -0.640 RESID 34 (S): CB 63.235 63.235 62.885 0.350 RESID 34 (S): H 7.816 7.816 8.226 -0.410 RESID 35 (Q): N 120.724 120.724 121.318 -0.594 RESID 35 (Q): HA 4.194 4.194 4.143 0.051 RESID 35 (Q): C 177.930 177.930 178.189 -0.259 RESID 35 (Q): CA 58.109 58.109 57.971 0.138 RESID 35 (Q): CB 29.188 29.188 28.654 0.534 RESID 35 (Q): H 8.034 8.034 8.154 -0.120 RESID 36 (R): N 116.267 116.267 117.029 -0.762 RESID 36 (R): HA 4.398 4.398 4.279 0.119 RESID 36 (R): C 177.013 177.013 177.261 -0.248 RESID 36 (R): CA 56.424 56.424 56.426 -0.002 RESID 36 (R): CB 31.418 31.418 30.872 0.546 RESID 36 (R): H 8.091 8.091 8.170 -0.079 RESID 37 (G): N 109.299 109.299 108.653 0.646 RESID 37 (G): C 173.661 173.661 173.814 -0.153 RESID 37 (G): CA 46.270 46.270 45.140 1.130 RESID 37 (G): H 7.972 7.972 7.935 0.037 RESID 38 (D): N 119.246 119.246 120.878 -1.632 RESID 38 (D): HA 4.715 4.715 4.743 -0.028 RESID 38 (D): C 175.405 175.405 175.372 0.033 RESID 38 (D): CA 53.171 53.171 53.061 0.110 RESID 38 (D): CB 41.640 41.640 42.502 -0.862 RESID 38 (D): H 7.838 7.838 8.246 -0.408 RESID 39 (Y): N 121.210 121.210 125.694 -4.484 RESID 39 (Y): HA 4.527 4.527 4.565 -0.038 RESID 39 (Y): C 176.937 176.937 174.930 2.007 RESID 39 (Y): CA 58.128 58.128 57.143 0.985 RESID 39 (Y): CB 38.588 38.588 39.537 -0.949 RESID 39 (Y): H 8.202 8.202 8.541 -0.339 RESID 40 (N): N 120.622 120.622 120.737 -0.115 RESID 40 (N): HA 4.619 4.619 4.543 0.076 RESID 40 (N): C 175.853 175.853 175.624 0.229 RESID 40 (N): CA 54.383 54.383 53.148 1.235 RESID 40 (N): CB 39.506 39.506 38.337 1.169 RESID 40 (N): H 8.393 8.393 8.370 0.023 RESID 41 (G): N 107.971 107.971 111.824 -3.853 RESID 41 (G): C 173.926 173.926 173.446 0.480 RESID 41 (G): CA 45.930 45.930 44.697 1.233 RESID 41 (G): H 8.103 8.103 8.039 0.064 RESID 42 (K): N 119.472 119.472 120.289 -0.817 RESID 42 (K): HA 4.489 4.489 4.436 0.053 RESID 42 (K): C 176.201 176.201 175.359 0.842 RESID 42 (K): CA 57.709 57.709 56.854 0.855 RESID 42 (K): CB 34.345 34.345 34.677 -0.332 RESID 42 (K): H 8.652 8.652 8.309 0.343 RESID 43 (V): N 112.852 112.852 112.905 -0.053 RESID 43 (V): HA 5.330 5.330 5.019 0.311 RESID 43 (V): C 174.906 174.906 174.314 0.592 RESID 43 (V): CA 59.264 59.264 60.142 -0.878 RESID 43 (V): CB 35.953 35.953 34.602 1.351 RESID 43 (V): H 7.840 7.840 7.692 0.148 RESID 44 (L): N 123.642 123.642 127.001 -3.359 RESID 44 (L): HA 4.789 4.789 4.784 0.005 RESID 44 (L): C 175.260 175.260 175.187 0.073 RESID 44 (L): CA 53.876 53.876 53.767 0.110 RESID 44 (L): CB 47.498 47.498 44.983 2.515 RESID 44 (L): H 8.610 8.610 9.176 -0.566 RESID 45 (S): N 124.267 124.267 123.903 0.364 RESID 45 (S): HA 5.052 5.052 5.336 -0.284 RESID 45 (S): C 174.246 174.246 174.041 0.205 RESID 45 (S): CA 58.852 58.852 56.254 2.598 RESID 45 (S): CB 63.509 63.509 63.282 0.227 RESID 45 (S): H 9.111 9.111 8.865 0.246 RESID 46 (I): N 118.924 118.924 124.323 -5.399 RESID 46 (I): HA 4.780 4.780 4.754 0.026 RESID 46 (I): C 174.199 174.199 174.269 -0.070 RESID 46 (I): CA 59.602 59.602 58.640 0.962 RESID 46 (I): CB 41.595 41.595 40.744 0.851 RESID 46 (I): H 8.542 8.542 9.176 -0.634 RESID 47 (R): N 119.572 119.572 120.881 -1.309 RESID 47 (R): HA 4.865 4.865 4.632 0.233 RESID 47 (R): C 178.511 178.511 178.040 0.471 RESID 47 (R): CA 54.508 54.508 54.315 0.193 RESID 47 (R): CB 33.318 33.318 31.694 1.624 RESID 47 (R): H 9.488 9.488 9.022 0.466 RESID 48 (Q): N 122.809 122.809 120.925 1.884 RESID 48 (Q): HA 3.818 3.818 4.014 -0.196 RESID 48 (Q): C 178.972 178.972 176.907 2.065 RESID 48 (Q): CA 60.527 60.527 59.406 1.121 RESID 48 (Q): CB 28.284 28.284 27.873 0.411 RESID 48 (Q): H 9.350 9.350 8.855 0.495 RESID 49 (D): N 115.682 115.682 120.728 -5.046 RESID 49 (D): HA 4.360 4.360 4.419 -0.059 RESID 49 (D): C 178.758 178.758 178.300 0.458 RESID 49 (D): CA 57.357 57.357 58.018 -0.661 RESID 49 (D): CB 40.483 40.483 39.940 0.543 RESID 49 (D): H 8.855 8.855 8.871 -0.016 RESID 50 (D): N 117.926 117.926 120.775 -2.849 RESID 50 (D): HA 4.612 4.612 4.565 0.047 RESID 50 (D): C 177.865 177.865 178.557 -0.692 RESID 50 (D): CA 58.075 58.075 57.218 0.857 RESID 50 (D): CB 41.639 41.639 41.230 0.409 RESID 50 (D): H 7.519 7.519 7.369 0.150 RESID 51 (L): N 118.893 118.893 121.480 -2.587 RESID 51 (L): HA 3.912 3.912 3.910 0.002 RESID 51 (L): C 178.254 178.254 178.182 0.072 RESID 51 (L): CA 58.129 58.129 58.297 -0.168 RESID 51 (L): CB 41.397 41.397 41.910 -0.513 RESID 51 (L): H 7.444 7.444 8.304 -0.860 RESID 52 (R): N 117.366 117.366 116.917 0.449 RESID 52 (R): HA 3.910 3.910 4.035 -0.124 RESID 52 (R): C 178.886 178.886 178.628 0.258 RESID 52 (R): CA 60.285 60.285 58.544 1.741 RESID 52 (R): CB 29.818 29.818 28.807 1.011 RESID 52 (R): H 7.757 7.757 8.510 -0.753 RESID 53 (T): N 118.266 118.266 118.035 0.231 RESID 53 (T): HA 3.924 3.924 3.991 -0.067 RESID 53 (T): C 176.626 176.626 176.401 0.225 RESID 53 (T): CA 67.001 67.001 66.352 0.649 RESID 53 (T): CB 68.759 68.759 68.652 0.107 RESID 53 (T): H 7.973 7.973 7.439 0.534 RESID 54 (L): N 122.030 122.030 121.527 0.503 RESID 54 (L): HA 3.809 3.809 3.278 0.531 RESID 54 (L): C 177.755 177.755 178.211 -0.456 RESID 54 (L): CA 57.823 57.823 57.729 0.094 RESID 54 (L): CB 43.089 43.089 41.173 1.916 RESID 54 (L): H 8.355 8.355 8.237 0.118 RESID 55 (A): N 122.634 122.634 120.649 1.985 RESID 55 (A): HA 3.892 3.892 3.935 -0.043 RESID 55 (A): C 179.192 179.192 179.228 -0.036 RESID 55 (A): CA 56.505 56.505 55.390 1.115 RESID 55 (A): CB 17.164 17.164 17.890 -0.726 RESID 55 (A): H 8.195 8.195 7.714 0.481 RESID 56 (V): N 118.079 118.079 118.073 0.006 RESID 56 (V): HA 3.861 3.861 3.725 0.136 RESID 56 (V): C 180.389 180.389 178.660 1.729 RESID 56 (V): CA 66.587 66.587 65.886 0.701 RESID 56 (V): CB 31.693 31.693 31.307 0.386 RESID 56 (V): H 7.402 7.402 7.129 0.273 RESID 57 (I): N 122.536 122.536 120.734 1.802 RESID 57 (I): HA 3.604 3.604 3.653 -0.049 RESID 57 (I): C 177.942 177.942 176.986 0.956 RESID 57 (I): CA 65.843 65.843 64.622 1.221 RESID 57 (I): CB 38.386 38.386 37.688 0.698 RESID 57 (I): H 7.893 7.893 7.636 0.257 RESID 58 (Y): N 117.060 117.060 114.440 2.620 RESID 58 (Y): HA 4.131 4.131 4.629 -0.498 RESID 58 (Y): C 174.728 174.728 175.184 -0.456 RESID 58 (Y): CA 60.764 60.764 55.704 5.060 RESID 58 (Y): CB 39.027 39.027 37.822 1.206 RESID 58 (Y): H 8.319 8.319 7.318 1.001 RESID 59 (D): N 122.545 122.545 118.319 4.226 RESID 59 (D): HA 4.350 4.350 4.345 0.005 RESID 59 (D): C 174.853 174.853 175.552 -0.699 RESID 59 (D): CA 55.113 55.113 55.732 -0.619 RESID 59 (D): CB 39.812 39.812 39.404 0.408 RESID 59 (D): H 8.177 8.177 7.807 0.370 RESID 60 (Q): N 116.007 116.007 117.540 -1.533 RESID 60 (Q): HA 4.730 4.730 4.661 0.069 RESID 60 (Q): C 174.853 174.853 174.254 0.599 RESID 60 (Q): CA 53.513 53.513 54.075 -0.562 RESID 60 (Q): CB 34.384 34.384 31.643 2.741 RESID 60 (Q): H 8.424 8.424 7.997 0.427 RESID 61 (S): N 116.009 116.009 115.842 0.167 RESID 61 (S): HA 4.783 4.783 4.702 0.081 RESID 61 (S): CA 56.443 56.443 54.897 1.546 RESID 61 (S): CB 62.811 62.811 64.273 -1.462 RESID 61 (S): H 8.424 8.424 8.388 0.036 RESID 62 (P): HA 4.036 4.036 4.162 -0.126 RESID 62 (P): C 179.161 179.161 178.460 0.701 RESID 62 (P): CA 66.496 66.496 65.246 1.250 RESID 62 (P): CB 31.780 31.780 31.854 -0.074 RESID 63 (S): N 114.103 114.103 113.187 0.916 RESID 63 (S): HA 4.838 4.838 4.172 0.666 RESID 63 (S): C 176.141 176.141 176.563 -0.422 RESID 63 (S): CB 62.293 62.293 62.969 -0.676 RESID 63 (S): H 8.596 8.596 7.822 0.774 RESID 64 (V): N 125.461 125.461 123.042 2.419 RESID 64 (V): HA 3.561 3.561 3.790 -0.229 RESID 64 (V): C 178.754 178.754 178.050 0.704 RESID 64 (V): CA 66.432 66.432 65.321 1.111 RESID 64 (V): CB 32.017 32.017 31.838 0.179 RESID 64 (V): H 7.381 7.381 7.183 0.198 RESID 65 (L): N 121.843 121.843 122.400 -0.557 RESID 65 (L): HA 3.899 3.899 4.220 -0.321 RESID 65 (L): C 178.836 178.836 178.927 -0.091 RESID 65 (L): CA 57.312 57.312 58.252 -0.939 RESID 65 (L): CB 41.255 41.255 40.871 0.384 RESID 65 (L): H 8.437 8.437 8.792 -0.355 RESID 66 (T): N 115.794 115.794 115.358 0.436 RESID 66 (T): HA 3.321 3.321 3.823 -0.502 RESID 66 (T): C 175.591 175.591 176.652 -1.061 RESID 66 (T): CA 69.056 69.056 67.458 1.598 RESID 66 (T): CB 67.992 67.992 68.365 -0.373 RESID 66 (T): H 8.079 8.079 8.023 0.056 RESID 67 (E): N 118.543 118.543 120.865 -2.322 RESID 67 (E): HA 3.841 3.841 3.796 0.045 RESID 67 (E): C 179.342 179.342 178.796 0.546 RESID 67 (E): CA 59.225 59.225 59.493 -0.269 RESID 67 (E): CB 28.921 28.921 29.060 -0.139 RESID 67 (E): H 7.594 7.594 7.543 0.051 RESID 68 (Q): N 120.882 120.882 118.816 2.066 RESID 68 (Q): HA 3.700 3.700 3.674 0.026 RESID 68 (Q): C 177.403 177.403 177.879 -0.476 RESID 68 (Q): CA 58.394 58.394 58.318 0.076 RESID 68 (Q): CB 28.374 28.374 28.115 0.259 RESID 68 (Q): H 7.847 7.847 8.292 -0.445 RESID 69 (L): N 118.421 118.421 119.408 -0.987 RESID 69 (L): HA 3.473 3.473 3.643 -0.170 RESID 69 (L): C 180.177 180.177 178.919 1.258 RESID 69 (L): CA 58.413 58.413 57.509 0.904 RESID 69 (L): CB 40.971 40.971 41.006 -0.035 RESID 69 (L): H 7.986 7.986 7.684 0.302 RESID 70 (I): N 121.346 121.346 120.169 1.177 RESID 70 (I): HA 4.160 4.160 3.957 0.203 RESID 70 (I): C 180.910 180.910 178.743 2.167 RESID 70 (I): CA 65.050 65.050 64.646 0.404 RESID 70 (I): CB 38.345 38.345 37.828 0.517 RESID 70 (I): H 8.262 8.262 7.574 0.688 RESID 71 (S): N 120.236 120.236 115.552 4.684 RESID 71 (S): HA 4.273 4.273 4.200 0.073 RESID 71 (S): C 177.045 177.045 176.146 0.899 RESID 71 (S): CA 62.544 62.544 61.121 1.423 RESID 71 (S): CB 62.839 62.839 62.718 0.121 RESID 71 (S): H 8.388 8.388 8.000 0.388 RESID 72 (W): N 119.364 119.364 119.395 -0.031 RESID 72 (W): HA 4.926 4.926 4.690 0.236 RESID 72 (W): C 176.839 176.839 176.899 -0.060 RESID 72 (W): CA 55.764 55.764 57.001 -1.236 RESID 72 (W): CB 31.264 31.264 28.627 2.637 RESID 72 (W): H 8.066 8.066 7.737 0.329 RESID 73 (G): N 106.514 106.514 105.829 0.685 RESID 73 (G): C 174.697 174.697 174.404 0.293 RESID 73 (G): CA 45.403 45.403 45.846 -0.443 RESID 73 (G): H 8.242 8.242 7.630 0.612 RESID 74 (V): N 114.793 114.793 117.373 -2.580 RESID 74 (V): HA 4.197 4.197 4.144 0.053 RESID 74 (V): C 174.015 174.015 175.778 -1.763 RESID 74 (V): CA 63.113 63.113 63.538 -0.425 RESID 74 (V): CB 32.849 32.849 33.031 -0.181 RESID 74 (V): H 7.834 7.834 8.315 -0.481 RESID 75 (L): N 118.357 118.357 121.111 -2.754 RESID 75 (L): HA 4.911 4.911 4.927 -0.016 RESID 75 (L): C 175.022 175.022 175.600 -0.578 RESID 75 (L): CA 52.632 52.632 53.135 -0.503 RESID 75 (L): CB 47.158 47.158 44.389 2.769 RESID 75 (L): H 6.898 6.898 7.625 -0.727 RESID 76 (D): N 122.400 122.400 125.533 -3.133 RESID 76 (D): HA 4.603 4.603 4.532 0.071 RESID 76 (D): C 176.384 176.384 177.249 -0.865 RESID 76 (D): CA 54.383 54.383 54.255 0.127 RESID 76 (D): CB 43.227 43.227 43.321 -0.094 RESID 76 (D): H 8.412 8.412 7.889 0.523 RESID 77 (A): N 123.828 123.828 128.879 -5.051 RESID 77 (A): HA 4.054 4.054 3.901 0.153 RESID 77 (A): C 179.068 179.068 179.202 -0.134 RESID 77 (A): CA 54.731 54.731 55.233 -0.503 RESID 77 (A): CB 18.749 18.749 18.598 0.151 RESID 77 (A): H 8.601 8.601 8.574 0.027 RESID 78 (D): N 118.882 118.882 119.271 -0.389 RESID 78 (D): HA 4.513 4.513 4.297 0.216 RESID 78 (D): C 174.868 174.868 178.120 -3.252 RESID 78 (D): CA 56.278 56.278 57.638 -1.360 RESID 78 (D): CB 40.908 40.908 40.362 0.546 RESID 78 (D): H 8.791 8.791 8.681 0.110 RESID 79 (A): N 121.027 121.027 121.763 -0.736 RESID 79 (A): HA 4.001 4.001 4.031 -0.030 RESID 79 (A): C 178.803 178.803 179.095 -0.292 RESID 79 (A): CA 54.391 54.391 54.904 -0.513 RESID 79 (A): CB 19.920 19.920 18.359 1.561 RESID 79 (A): H 8.287 8.287 7.738 0.549 RESID 80 (R): N 115.805 115.805 116.793 -0.988 RESID 80 (R): HA 3.924 3.924 3.997 -0.072 RESID 80 (R): C 178.254 178.254 177.683 0.571 RESID 80 (R): CA 59.229 59.229 58.753 0.476 RESID 80 (R): CB 30.257 30.257 29.860 0.397 RESID 80 (R): H 7.689 7.689 8.365 -0.676 RESID 81 (R): N 117.554 117.554 118.987 -1.433 RESID 81 (R): HA 4.206 4.206 4.207 -0.001 RESID 81 (R): C 177.214 177.214 178.331 -1.117 RESID 81 (R): CA 57.693 57.693 57.419 0.274 RESID 81 (R): CB 30.242 30.242 29.845 0.397 RESID 81 (R): H 7.782 7.782 7.599 0.183 RESID 82 (A): N 121.590 121.590 122.351 -0.761 RESID 82 (A): HA 4.279 4.279 4.098 0.181 RESID 82 (A): C 177.798 177.798 178.537 -0.739 RESID 82 (A): CA 53.255 53.255 54.628 -1.373 RESID 82 (A): CB 19.563 19.563 19.184 0.379 RESID 82 (A): H 7.875 7.875 7.844 0.031 RESID 83 (V): N 114.483 114.483 118.552 -4.069 RESID 83 (V): HA 4.141 4.141 4.215 -0.074 RESID 83 (V): C 175.572 175.572 173.623 1.949 RESID 83 (V): CA 62.041 62.041 60.972 1.069 RESID 83 (V): CB 32.781 32.781 31.673 1.108 RESID 83 (V): H 7.503 7.503 7.868 -0.365 RESID 84 (A): N 125.870 125.870 128.559 -2.689 RESID 84 (A): HA 4.321 4.321 4.854 -0.533 RESID 84 (A): C 177.696 177.696 177.419 0.277 RESID 84 (A): CA 52.771 52.771 50.558 2.213 RESID 84 (A): CB 19.512 19.512 20.625 -1.113 RESID 84 (A): H 7.876 7.876 7.614 0.262 RESID 85 (S): N 114.965 114.965 115.427 -0.462 RESID 85 (S): HA 4.396 4.396 4.325 0.071 RESID 85 (S): CA 58.393 58.393 60.136 -1.743 RESID 85 (S): CB 63.915 63.915 63.435 0.480 RESID 85 (S): H 8.521 8.521 8.569 -0.048 RESID 86 (H): HA 4.666 4.666 4.712 -0.046 RESID 86 (H): C 174.868 174.868 173.449 1.419 RESID 86 (H): CA 56.321 56.321 54.939 1.382 RESID 86 (H): CB 30.312 30.312 30.616 -0.304 RESID 87 (D): N 121.205 121.205 127.255 -6.050 RESID 87 (D): HA 4.603 4.603 4.704 -0.101 RESID 87 (D): C 175.917 175.917 176.396 -0.479 RESID 87 (D): CA 54.577 54.577 54.436 0.141 RESID 87 (D): CB 41.256 41.256 42.110 -0.854 RESID 87 (D): H 8.326 8.326 8.418 -0.092 RESID 88 (E): N 121.167 121.167 122.946 -1.779 RESID 88 (E): HA 4.317 4.317 4.317 0.000 RESID 88 (E): C 175.455 175.455 175.139 0.316 RESID 88 (E): CA 56.372 56.372 57.559 -1.188 RESID 88 (E): CB 30.373 30.373 30.232 0.141 RESID 88 (E): H 8.352 8.352 8.613 -0.261 N HA C CA CB H RESID 6 (K): -2.575 0.022 -0.624 0.349 0.761 0.276 RESID 7 (L): -2.781 0.095 -0.501 -0.134 1.678 0.471 RESID 8 (V): -0.109 -0.209 -0.423 0.953 2.798 0.075 RESID 9 (L): 2.539 -0.246 -0.021 0.727 0.857 0.099 RESID 10 (D): -0.538 -0.010 -0.157 -1.028 -1.737 0.234 RESID 11 (L): -2.286 -0.118 1.466 0.284 -1.115 -0.352 RESID 12 (E): 2.423 0.087 0.922 0.591 -0.157 0.111 RESID 13 (R): 0.197 -0.006 0.953 -0.055 -0.385 -0.964 RESID 14 (L): 0.422 -0.214 -1.475 0.020 0.232 0.036 RESID 15 (A): -1.071 -0.058 0.305 0.030 0.076 -0.146 RESID 16 (T): -3.920 0.122 -0.070 -0.766 0.792 0.042 RESID 17 (V): 1.588 -0.115 ----- 1.024 1.463 0.021 RESID 18 (P): ----- -0.041 0.716 0.929 0.338 ----- RESID 19 (A): 0.679 -0.076 0.297 0.774 0.530 0.266 RESID 20 (E): 0.390 0.065 -0.108 0.855 -0.223 0.672 RESID 21 (K): -0.842 0.309 -0.027 0.169 -0.175 -0.233 RESID 22 (A): -1.078 -0.323 -1.349 0.793 1.601 -0.124 RESID 23 (G): -1.966 ----- ----- 1.152 ----- 0.411 RESID 24 (P): ----- -0.266 1.226 0.901 -0.014 ----- RESID 25 (L): -2.686 -0.249 -1.057 0.818 0.737 -0.324 RESID 26 (Q): 1.615 -0.139 0.873 0.630 -0.530 0.217 RESID 27 (R): -0.593 0.061 0.179 -0.021 0.247 0.956 RESID 28 (Y): 1.001 0.079 0.665 0.577 1.259 0.010 RESID 29 (A): -0.504 -0.181 -0.612 -0.141 -0.054 0.286 RESID 30 (A): -2.449 -0.091 0.762 0.384 -0.352 -0.563 RESID 31 (T): -2.017 -0.075 0.175 -0.122 0.010 -0.259 RESID 32 (I): -0.458 0.250 0.613 0.853 0.841 -0.405 RESID 33 (Q): 0.892 -0.115 -0.662 0.283 0.744 -0.107 RESID 34 (S): -2.203 0.121 0.220 -0.640 0.350 -0.410 RESID 35 (Q): -0.594 0.051 -0.259 0.138 0.534 -0.120 RESID 36 (R): -0.762 0.119 -0.248 -0.002 0.546 -0.079 RESID 37 (G): 0.646 ----- -0.153 1.130 ----- 0.037 RESID 38 (D): -1.632 -0.028 0.033 0.110 -0.862 -0.408 RESID 39 (Y): -4.484 -0.038 2.007 0.985 -0.949 -0.339 RESID 40 (N): -0.115 0.076 0.229 1.235 1.169 0.023 RESID 41 (G): -3.853 ----- 0.480 1.233 ----- 0.064 RESID 42 (K): -0.817 0.053 0.842 0.855 -0.332 0.343 RESID 43 (V): -0.053 0.311 0.592 -0.878 1.351 0.148 RESID 44 (L): -3.359 0.005 0.073 0.110 2.515 -0.566 RESID 45 (S): 0.364 -0.284 0.205 2.598 0.227 0.246 RESID 46 (I): -5.399 0.026 -0.070 0.962 0.851 -0.634 RESID 47 (R): -1.309 0.233 0.471 0.193 1.624 0.466 RESID 48 (Q): 1.884 -0.196 2.065 1.121 0.411 0.495 RESID 49 (D): -5.046 -0.059 0.458 -0.661 0.543 -0.016 RESID 50 (D): -2.849 0.047 -0.692 0.857 0.409 0.150 RESID 51 (L): -2.587 0.002 0.072 -0.168 -0.513 -0.860 RESID 52 (R): 0.449 -0.124 0.258 1.741 1.011 -0.753 RESID 53 (T): 0.231 -0.067 0.225 0.649 0.107 0.534 RESID 54 (L): 0.503 0.531 -0.456 0.094 1.916 0.118 RESID 55 (A): 1.985 -0.043 -0.036 1.115 -0.726 0.481 RESID 56 (V): 0.006 0.136 1.729 0.701 0.386 0.273 RESID 57 (I): 1.802 -0.049 0.956 1.221 0.698 0.257 RESID 58 (Y): 2.620 -0.498 -0.456 5.060 1.206 1.001 RESID 59 (D): 4.226 0.005 -0.699 -0.619 0.408 0.370 RESID 60 (Q): -1.533 0.069 0.599 -0.562 2.741 0.427 RESID 61 (S): 0.167 0.081 ----- 1.546 -1.462 0.036 RESID 62 (P): ----- -0.126 0.701 1.250 -0.074 ----- RESID 63 (S): 0.916 0.666 -0.422 ----- -0.676 0.774 RESID 64 (V): 2.419 -0.229 0.704 1.111 0.179 0.198 RESID 65 (L): -0.557 -0.321 -0.091 -0.939 0.384 -0.355 RESID 66 (T): 0.436 -0.502 -1.061 1.598 -0.373 0.056 RESID 67 (E): -2.322 0.045 0.546 -0.269 -0.139 0.051 RESID 68 (Q): 2.066 0.026 -0.476 0.076 0.259 -0.445 RESID 69 (L): -0.987 -0.170 1.258 0.904 -0.035 0.302 RESID 70 (I): 1.177 0.203 2.167 0.404 0.517 0.688 RESID 71 (S): 4.684 0.073 0.899 1.423 0.121 0.388 RESID 72 (W): -0.031 0.236 -0.060 -1.236 2.637 0.329 RESID 73 (G): 0.685 ----- 0.293 -0.443 ----- 0.612 RESID 74 (V): -2.580 0.053 -1.763 -0.425 -0.181 -0.481 RESID 75 (L): -2.754 -0.016 -0.578 -0.503 2.769 -0.727 RESID 76 (D): -3.133 0.071 -0.865 0.127 -0.094 0.523 RESID 77 (A): -5.051 0.153 -0.134 -0.503 0.151 0.027 RESID 78 (D): -0.389 0.216 -3.252 -1.360 0.546 0.110 RESID 79 (A): -0.736 -0.030 -0.292 -0.513 1.561 0.549 RESID 80 (R): -0.988 -0.072 0.571 0.476 0.397 -0.676 RESID 81 (R): -1.433 -0.001 -1.117 0.274 0.397 0.183 RESID 82 (A): -0.761 0.181 -0.739 -1.373 0.379 0.031 RESID 83 (V): -4.069 -0.074 1.949 1.069 1.108 -0.365 RESID 84 (A): -2.689 -0.533 0.277 2.213 -1.113 0.262 RESID 85 (S): -0.462 0.071 ----- -1.743 0.480 -0.048 RESID 86 (H): ----- -0.046 1.419 1.382 -0.304 ----- RESID 87 (D): -6.050 -0.101 -0.479 0.141 -0.854 -0.092 RESID 88 (E): -1.779 0.000 0.316 -1.188 0.141 -0.261 DATA CS_STAT_INFO N RMS: 2.264 ppm Count: 79 Average Difference: 0.762 +/- 2.146 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 88 Average Difference: -0.012 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.897 ppm Count: 80 Average Difference: -0.130 +/- 0.894 ppm DATA CS_STAT_INFO CA RMS: 1.062 ppm Count: 83 Average Difference: -0.390 +/- 0.994 ppm DATA CS_STAT_INFO CB RMS: 1.014 ppm Count: 80 Average Difference: -0.410 +/- 0.933 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 79 Average Difference: -0.046 +/- 0.412 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 5 (P): HA 4.401 4.401 4.479 -0.078 RESID 5 (P): C 176.334 176.334 176.076 0.258 RESID 5 (P): CA 62.783 62.783 63.179 -0.396 RESID 5 (P): CB 32.354 32.354 32.228 0.126 RESID 6 (K): N 121.980 121.980 122.535 -0.555 RESID 6 (K): HA 4.374 4.374 4.454 -0.080 RESID 6 (K): C 175.715 175.715 176.600 -0.885 RESID 6 (K): CA 56.172 56.172 55.460 0.712 RESID 6 (K): CB 33.270 33.270 33.540 -0.270 RESID 6 (K): H 8.546 8.546 8.388 0.158 RESID 7 (L): N 125.018 125.018 126.306 -1.288 RESID 7 (L): HA 4.523 4.523 4.453 0.070 RESID 7 (L): C 174.994 174.994 175.354 -0.360 RESID 7 (L): CA 54.050 54.050 54.471 -0.421 RESID 7 (L): CB 43.171 43.171 41.555 1.616 RESID 7 (L): H 8.620 8.620 8.948 -0.328 RESID 8 (V): N 121.522 121.522 124.350 -2.828 RESID 8 (V): HA 4.547 4.547 4.563 -0.016 RESID 8 (V): C 175.042 175.042 174.605 0.437 RESID 8 (V): CA 61.206 61.206 60.728 0.478 RESID 8 (V): CB 34.596 34.596 33.017 1.579 RESID 8 (V): H 8.084 8.084 8.090 -0.006 RESID 9 (L): N 126.312 126.312 129.533 -3.221 RESID 9 (L): HA 4.940 4.940 4.808 0.132 RESID 9 (L): C 175.831 175.831 174.736 1.095 RESID 9 (L): CA 53.546 53.546 53.529 0.017 RESID 9 (L): CB 44.233 44.233 44.125 0.108 RESID 9 (L): H 9.137 9.137 9.364 -0.227 RESID 10 (D): N 123.236 123.236 127.772 -4.536 RESID 10 (D): HA 4.848 4.848 4.804 0.044 RESID 10 (D): C 176.685 176.685 176.634 0.051 RESID 10 (D): CA 53.593 53.593 54.276 -0.683 RESID 10 (D): CB 40.820 40.820 41.990 -1.170 RESID 10 (D): H 9.002 9.002 9.051 -0.049 RESID 11 (L): N 124.059 124.059 125.803 -1.744 RESID 11 (L): HA 4.066 4.066 4.219 -0.153 RESID 11 (L): C 180.169 180.169 178.517 1.652 RESID 11 (L): CA 57.013 57.013 56.928 0.085 RESID 11 (L): CB 40.850 40.850 42.120 -1.270 RESID 11 (L): H 8.273 8.273 8.828 -0.555 RESID 12 (E): N 121.967 121.967 119.333 2.634 RESID 12 (E): HA 4.174 4.174 4.218 -0.044 RESID 12 (E): C 179.719 179.719 179.014 0.705 RESID 12 (E): CA 59.628 59.628 58.669 0.959 RESID 12 (E): CB 29.560 29.560 29.499 0.061 RESID 12 (E): H 8.273 8.273 7.853 0.420 RESID 13 (R): N 119.595 119.595 120.557 -0.962 RESID 13 (R): HA 4.172 4.172 4.199 -0.027 RESID 13 (R): C 179.909 179.909 178.917 0.992 RESID 13 (R): CA 57.311 57.311 57.473 -0.162 RESID 13 (R): CB 29.555 29.555 29.782 -0.227 RESID 13 (R): H 8.081 8.081 9.124 -1.043 RESID 14 (L): N 120.325 120.325 119.858 0.467 RESID 14 (L): HA 3.947 3.947 4.221 -0.274 RESID 14 (L): C 177.166 177.166 178.215 -1.049 RESID 14 (L): CA 57.574 57.574 57.755 -0.181 RESID 14 (L): CB 41.798 41.798 41.764 0.034 RESID 14 (L): H 8.205 8.205 7.834 0.371 RESID 15 (A): N 117.835 117.835 119.163 -1.328 RESID 15 (A): HA 4.125 4.125 4.240 -0.115 RESID 15 (A): C 178.500 178.500 177.991 0.509 RESID 15 (A): CA 54.320 54.320 54.194 0.126 RESID 15 (A): CB 18.712 18.712 18.846 -0.134 RESID 15 (A): H 7.265 7.265 7.414 -0.149 RESID 16 (T): N 105.967 105.967 108.936 -2.969 RESID 16 (T): HA 4.378 4.378 4.150 0.228 RESID 16 (T): C 174.639 174.639 175.082 -0.443 RESID 16 (T): CA 61.642 61.642 62.798 -1.157 RESID 16 (T): CB 69.957 69.957 68.947 1.010 RESID 16 (T): H 7.530 7.530 7.254 0.276 RESID 17 (V): N 126.962 126.962 124.340 2.622 RESID 17 (V): HA 3.985 3.985 3.953 0.032 RESID 17 (V): CA 60.535 60.535 59.510 1.025 RESID 17 (V): CB 32.388 32.388 31.184 1.204 RESID 17 (V): H 7.208 7.208 7.120 0.088 RESID 18 (P): HA 4.268 4.268 4.227 0.041 RESID 18 (P): C 178.094 178.094 177.538 0.556 RESID 18 (P): CA 63.848 63.848 63.526 0.322 RESID 18 (P): CB 32.711 32.711 32.001 0.710 RESID 19 (A): N 128.383 128.383 127.926 0.457 RESID 19 (A): HA 3.944 3.944 3.991 -0.047 RESID 19 (A): C 180.008 180.008 179.887 0.121 RESID 19 (A): CA 55.317 55.317 54.734 0.583 RESID 19 (A): CB 18.914 18.914 18.596 0.318 RESID 19 (A): H 8.872 8.872 8.731 0.141 RESID 20 (E): N 118.522 118.522 118.014 0.508 RESID 20 (E): HA 4.114 4.114 4.002 0.112 RESID 20 (E): C 177.573 177.573 177.669 -0.096 RESID 20 (E): CA 59.636 59.636 58.807 0.829 RESID 20 (E): CB 28.838 28.838 29.331 -0.493 RESID 20 (E): H 9.459 9.459 8.893 0.566 RESID 21 (K): N 115.147 115.147 116.954 -1.807 RESID 21 (K): HA 4.652 4.652 4.316 0.336 RESID 21 (K): C 177.045 177.045 177.477 -0.432 RESID 21 (K): CA 56.987 56.987 57.654 -0.666 RESID 21 (K): CB 33.952 33.952 33.853 0.099 RESID 21 (K): H 7.441 7.441 7.863 -0.422 RESID 22 (A): N 119.898 119.898 121.604 -1.706 RESID 22 (A): HA 4.144 4.144 4.774 -0.630 RESID 22 (A): C 177.520 177.520 178.928 -1.408 RESID 22 (A): CA 53.181 53.181 53.005 0.176 RESID 22 (A): CB 20.231 20.231 18.783 1.448 RESID 22 (A): H 8.096 8.096 8.608 -0.512 RESID 23 (G): N 107.148 107.148 108.870 -1.722 RESID 23 (G): CA 49.012 49.012 48.115 0.897 RESID 23 (G): H 8.484 8.484 8.186 0.298 RESID 24 (P): HA 4.174 4.174 4.412 -0.238 RESID 24 (P): C 179.318 179.318 178.152 1.166 RESID 24 (P): CA 65.953 65.953 64.937 1.016 RESID 24 (P): CB 31.371 31.371 31.539 -0.168 RESID 25 (L): N 118.416 118.416 120.366 -1.950 RESID 25 (L): HA 4.356 4.356 3.971 0.385 RESID 25 (L): C 177.871 177.871 178.612 -0.741 RESID 25 (L): CA 57.935 57.935 58.169 -0.234 RESID 25 (L): CB 42.350 42.350 41.901 0.448 RESID 25 (L): H 7.394 7.394 7.861 -0.467 RESID 26 (Q): N 119.819 119.819 117.689 2.130 RESID 26 (Q): HA 3.894 3.894 4.021 -0.127 RESID 26 (Q): C 179.865 179.865 178.714 1.151 RESID 26 (Q): CA 59.771 59.771 59.412 0.359 RESID 26 (Q): CB 27.554 27.554 28.363 -0.809 RESID 26 (Q): H 8.885 8.885 8.810 0.075 RESID 27 (R): N 119.761 119.761 120.575 -0.814 RESID 27 (R): HA 4.141 4.141 4.062 0.079 RESID 27 (R): C 178.950 178.950 178.510 0.440 RESID 27 (R): CA 59.636 59.636 59.554 0.082 RESID 27 (R): CB 30.416 30.416 30.129 0.287 RESID 27 (R): H 8.694 8.694 7.617 1.077 RESID 28 (Y): N 122.540 122.540 121.233 1.307 RESID 28 (Y): HA 4.171 4.171 3.996 0.175 RESID 28 (Y): C 177.843 177.843 177.131 0.712 RESID 28 (Y): CA 62.278 62.278 61.696 0.582 RESID 28 (Y): CB 39.713 39.713 38.338 1.375 RESID 28 (Y): H 8.211 8.211 8.211 -0.000 RESID 29 (A): N 120.477 120.477 120.947 -0.470 RESID 29 (A): HA 3.762 3.762 3.810 -0.048 RESID 29 (A): C 178.739 178.739 178.797 -0.058 RESID 29 (A): CA 55.185 55.185 55.110 0.075 RESID 29 (A): CB 17.929 17.929 18.133 -0.204 RESID 29 (A): H 9.065 9.065 8.265 0.800 RESID 30 (A): N 118.596 118.596 120.704 -2.108 RESID 30 (A): HA 4.287 4.287 3.993 0.294 RESID 30 (A): C 180.895 180.895 179.899 0.996 RESID 30 (A): CA 55.076 55.076 55.240 -0.165 RESID 30 (A): CB 18.086 18.086 18.163 -0.077 RESID 30 (A): H 7.741 7.741 8.391 -0.650 RESID 31 (T): N 116.024 116.024 116.327 -0.303 RESID 31 (T): HA 3.995 3.995 4.005 -0.010 RESID 31 (T): C 176.687 176.687 176.498 0.189 RESID 31 (T): CA 66.452 66.452 66.804 -0.352 RESID 31 (T): CB 68.867 68.867 68.477 0.390 RESID 31 (T): H 7.914 7.914 8.106 -0.192 RESID 32 (I): N 121.094 121.094 121.760 -0.666 RESID 32 (I): HA 3.815 3.815 3.612 0.203 RESID 32 (I): C 178.583 178.583 177.997 0.586 RESID 32 (I): CA 64.153 64.153 63.868 0.285 RESID 32 (I): CB 36.940 36.940 36.307 0.633 RESID 32 (I): H 7.846 7.846 7.967 -0.121 RESID 33 (Q): N 119.832 119.832 119.431 0.401 RESID 33 (Q): HA 3.839 3.839 3.957 -0.118 RESID 33 (Q): C 178.264 178.264 178.993 -0.729 RESID 33 (Q): CA 59.858 59.858 58.884 0.974 RESID 33 (Q): CB 29.365 29.365 27.991 1.374 RESID 33 (Q): H 8.374 8.374 8.445 -0.071 RESID 34 (S): N 112.726 112.726 114.402 -1.676 RESID 34 (S): HA 4.333 4.333 4.217 0.116 RESID 34 (S): C 176.817 176.817 176.522 0.295 RESID 34 (S): CA 60.915 60.915 61.350 -0.435 RESID 34 (S): CB 63.235 63.235 62.799 0.436 RESID 34 (S): H 7.816 7.816 8.129 -0.313 RESID 35 (Q): N 120.724 120.724 119.970 0.754 RESID 35 (Q): HA 4.194 4.194 4.153 0.041 RESID 35 (Q): C 177.930 177.930 177.834 0.096 RESID 35 (Q): CA 58.109 58.109 57.924 0.185 RESID 35 (Q): CB 29.188 29.188 28.680 0.508 RESID 35 (Q): H 8.034 8.034 7.717 0.317 RESID 36 (R): N 116.267 116.267 116.988 -0.721 RESID 36 (R): HA 4.398 4.398 4.444 -0.046 RESID 36 (R): C 177.013 177.013 177.835 -0.822 RESID 36 (R): CA 56.424 56.424 56.219 0.205 RESID 36 (R): CB 31.418 31.418 31.149 0.269 RESID 36 (R): H 8.091 8.091 8.034 0.057 RESID 37 (G): N 109.299 109.299 109.001 0.298 RESID 37 (G): C 173.661 173.661 173.770 -0.109 RESID 37 (G): CA 46.270 46.270 45.712 0.558 RESID 37 (G): H 7.972 7.972 8.210 -0.238 RESID 38 (D): N 119.246 119.246 119.696 -0.450 RESID 38 (D): HA 4.715 4.715 4.931 -0.216 RESID 38 (D): C 175.405 175.405 173.708 1.697 RESID 38 (D): CA 53.171 53.171 53.307 -0.136 RESID 38 (D): CB 41.640 41.640 43.178 -1.538 RESID 38 (D): H 7.838 7.838 7.984 -0.146 RESID 39 (Y): N 121.210 121.210 118.365 2.845 RESID 39 (Y): HA 4.527 4.527 4.647 -0.120 RESID 39 (Y): C 176.937 176.937 175.471 1.466 RESID 39 (Y): CA 58.128 58.128 57.723 0.405 RESID 39 (Y): CB 38.588 38.588 41.951 -3.363 RESID 39 (Y): H 8.202 8.202 8.147 0.055 RESID 40 (N): N 120.622 120.622 119.143 1.479 RESID 40 (N): HA 4.619 4.619 4.501 0.118 RESID 40 (N): C 175.853 175.853 176.683 -0.830 RESID 40 (N): CA 54.383 54.383 54.977 -0.594 RESID 40 (N): CB 39.506 39.506 38.961 0.546 RESID 40 (N): H 8.393 8.393 8.522 -0.129 RESID 41 (G): N 107.971 107.971 108.764 -0.793 RESID 41 (G): C 173.926 173.926 174.701 -0.775 RESID 41 (G): CA 45.930 45.930 45.373 0.557 RESID 41 (G): H 8.103 8.103 8.513 -0.410 RESID 42 (K): N 119.472 119.472 122.079 -2.607 RESID 42 (K): HA 4.489 4.489 4.281 0.208 RESID 42 (K): C 176.201 176.201 175.798 0.403 RESID 42 (K): CA 57.709 57.709 58.522 -0.813 RESID 42 (K): CB 34.345 34.345 33.890 0.455 RESID 42 (K): H 8.652 8.652 8.156 0.496 RESID 43 (V): N 112.852 112.852 112.039 0.813 RESID 43 (V): HA 5.330 5.330 4.973 0.357 RESID 43 (V): C 174.906 174.906 173.851 1.055 RESID 43 (V): CA 59.264 59.264 59.708 -0.444 RESID 43 (V): CB 35.953 35.953 35.867 0.086 RESID 43 (V): H 7.840 7.840 8.175 -0.335 RESID 44 (L): N 123.642 123.642 122.139 1.503 RESID 44 (L): HA 4.789 4.789 4.922 -0.133 RESID 44 (L): C 175.260 175.260 174.739 0.521 RESID 44 (L): CA 53.876 53.876 53.587 0.289 RESID 44 (L): CB 47.498 47.498 45.424 2.074 RESID 44 (L): H 8.610 8.610 8.908 -0.298 RESID 45 (S): N 124.267 124.267 122.799 1.468 RESID 45 (S): HA 5.052 5.052 5.099 -0.047 RESID 45 (S): C 174.246 174.246 174.578 -0.332 RESID 45 (S): CA 58.852 58.852 58.089 0.763 RESID 45 (S): CB 63.509 63.509 63.594 -0.085 RESID 45 (S): H 9.111 9.111 8.711 0.400 RESID 46 (I): N 118.924 118.924 123.305 -4.381 RESID 46 (I): HA 4.780 4.780 4.609 0.171 RESID 46 (I): C 174.199 174.199 174.105 0.094 RESID 46 (I): CA 59.602 59.602 58.977 0.625 RESID 46 (I): CB 41.595 41.595 40.850 0.745 RESID 46 (I): H 8.542 8.542 9.164 -0.622 RESID 47 (R): N 119.572 119.572 119.371 0.201 RESID 47 (R): HA 4.865 4.865 4.721 0.144 RESID 47 (R): C 178.511 178.511 177.686 0.825 RESID 47 (R): CA 54.508 54.508 53.728 0.780 RESID 47 (R): CB 33.318 33.318 32.102 1.216 RESID 47 (R): H 9.488 9.488 9.050 0.438 RESID 48 (Q): N 122.809 122.809 119.438 3.371 RESID 48 (Q): HA 3.818 3.818 4.060 -0.242 RESID 48 (Q): C 178.972 178.972 177.360 1.612 RESID 48 (Q): CA 60.527 60.527 59.171 1.356 RESID 48 (Q): CB 28.284 28.284 28.544 -0.260 RESID 48 (Q): H 9.350 9.350 8.866 0.484 RESID 49 (D): N 115.682 115.682 120.739 -5.057 RESID 49 (D): HA 4.360 4.360 4.535 -0.175 RESID 49 (D): C 178.758 178.758 178.158 0.600 RESID 49 (D): CA 57.357 57.357 56.892 0.464 RESID 49 (D): CB 40.483 40.483 40.005 0.478 RESID 49 (D): H 8.855 8.855 8.791 0.064 RESID 50 (D): N 117.926 117.926 121.648 -3.722 RESID 50 (D): HA 4.612 4.612 4.447 0.165 RESID 50 (D): C 177.865 177.865 178.342 -0.477 RESID 50 (D): CA 58.075 58.075 57.717 0.359 RESID 50 (D): CB 41.639 41.639 40.692 0.947 RESID 50 (D): H 7.519 7.519 8.357 -0.838 RESID 51 (L): N 118.893 118.893 120.201 -1.308 RESID 51 (L): HA 3.912 3.912 3.866 0.046 RESID 51 (L): C 178.254 178.254 178.258 -0.004 RESID 51 (L): CA 58.129 58.129 58.029 0.100 RESID 51 (L): CB 41.397 41.397 41.851 -0.454 RESID 51 (L): H 7.444 7.444 7.634 -0.190 RESID 52 (R): N 117.366 117.366 117.591 -0.225 RESID 52 (R): HA 3.910 3.910 3.897 0.013 RESID 52 (R): C 178.886 178.886 178.788 0.098 RESID 52 (R): CA 60.285 60.285 59.822 0.463 RESID 52 (R): CB 29.818 29.818 30.011 -0.193 RESID 52 (R): H 7.757 7.757 7.714 0.043 RESID 53 (T): N 118.266 118.266 117.421 0.845 RESID 53 (T): HA 3.924 3.924 3.931 -0.007 RESID 53 (T): C 176.626 176.626 176.200 0.426 RESID 53 (T): CA 67.001 67.001 66.897 0.104 RESID 53 (T): CB 68.759 68.759 68.161 0.598 RESID 53 (T): H 7.973 7.973 8.052 -0.079 RESID 54 (L): N 122.030 122.030 119.472 2.558 RESID 54 (L): HA 3.809 3.809 3.643 0.166 RESID 54 (L): C 177.755 177.755 178.139 -0.384 RESID 54 (L): CA 57.823 57.823 57.507 0.316 RESID 54 (L): CB 43.089 43.089 41.060 2.029 RESID 54 (L): H 8.355 8.355 7.618 0.737 RESID 55 (A): N 122.634 122.634 120.708 1.926 RESID 55 (A): HA 3.892 3.892 3.987 -0.095 RESID 55 (A): C 179.192 179.192 179.401 -0.209 RESID 55 (A): CA 56.505 56.505 54.619 1.886 RESID 55 (A): CB 17.164 17.164 18.125 -0.961 RESID 55 (A): H 8.195 8.195 7.126 1.069 RESID 56 (V): N 118.079 118.079 118.592 -0.513 RESID 56 (V): HA 3.861 3.861 3.733 0.128 RESID 56 (V): C 180.389 180.389 177.879 2.510 RESID 56 (V): CA 66.587 66.587 65.873 0.714 RESID 56 (V): CB 31.693 31.693 31.099 0.594 RESID 56 (V): H 7.402 7.402 7.393 0.009 RESID 57 (I): N 122.536 122.536 119.960 2.576 RESID 57 (I): HA 3.604 3.604 3.666 -0.062 RESID 57 (I): C 177.942 177.942 177.409 0.533 RESID 57 (I): CA 65.843 65.843 64.562 1.281 RESID 57 (I): CB 38.386 38.386 37.621 0.765 RESID 57 (I): H 7.893 7.893 7.433 0.460 RESID 58 (Y): N 117.060 117.060 117.158 -0.098 RESID 58 (Y): HA 4.131 4.131 4.594 -0.463 RESID 58 (Y): C 174.728 174.728 175.405 -0.677 RESID 58 (Y): CA 60.764 60.764 55.939 4.825 RESID 58 (Y): CB 39.027 39.027 37.809 1.218 RESID 58 (Y): H 8.319 8.319 7.406 0.913 RESID 59 (D): N 122.545 122.545 118.180 4.365 RESID 59 (D): HA 4.350 4.350 4.311 0.039 RESID 59 (D): C 174.853 174.853 174.922 -0.069 RESID 59 (D): CA 55.113 55.113 55.221 -0.108 RESID 59 (D): CB 39.812 39.812 39.869 -0.057 RESID 59 (D): H 8.177 8.177 7.629 0.548 RESID 60 (Q): N 116.007 116.007 118.055 -2.048 RESID 60 (Q): HA 4.730 4.730 4.587 0.143 RESID 60 (Q): C 174.853 174.853 174.261 0.592 RESID 60 (Q): CA 53.513 53.513 53.941 -0.428 RESID 60 (Q): CB 34.384 34.384 32.308 2.076 RESID 60 (Q): H 8.424 8.424 8.260 0.164 RESID 61 (S): N 116.009 116.009 115.168 0.841 RESID 61 (S): HA 4.783 4.783 4.738 0.045 RESID 61 (S): CA 56.443 56.443 54.721 1.722 RESID 61 (S): CB 62.811 62.811 63.902 -1.091 RESID 61 (S): H 8.424 8.424 8.442 -0.018 RESID 62 (P): HA 4.036 4.036 4.254 -0.218 RESID 62 (P): C 179.161 179.161 178.470 0.691 RESID 62 (P): CA 66.496 66.496 64.825 1.671 RESID 62 (P): CB 31.780 31.780 31.965 -0.185 RESID 63 (S): N 114.103 114.103 115.241 -1.138 RESID 63 (S): HA 4.838 4.838 4.102 0.736 RESID 63 (S): C 176.141 176.141 176.471 -0.330 RESID 63 (S): CB 62.293 62.293 62.670 -0.377 RESID 63 (S): H 8.596 8.596 7.887 0.709 RESID 64 (V): N 125.461 125.461 118.964 6.497 RESID 64 (V): HA 3.561 3.561 3.930 -0.369 RESID 64 (V): C 178.754 178.754 177.026 1.728 RESID 64 (V): CA 66.432 66.432 65.318 1.114 RESID 64 (V): CB 32.017 32.017 31.087 0.930 RESID 64 (V): H 7.381 7.381 7.260 0.121 RESID 65 (L): N 121.843 121.843 122.552 -0.709 RESID 65 (L): HA 3.899 3.899 4.052 -0.153 RESID 65 (L): C 178.836 178.836 178.675 0.161 RESID 65 (L): CA 57.312 57.312 58.407 -1.095 RESID 65 (L): CB 41.255 41.255 40.895 0.360 RESID 65 (L): H 8.437 8.437 7.910 0.527 RESID 66 (T): N 115.794 115.794 115.461 0.333 RESID 66 (T): HA 3.321 3.321 3.760 -0.439 RESID 66 (T): C 175.591 175.591 176.255 -0.664 RESID 66 (T): CA 69.056 69.056 67.650 1.406 RESID 66 (T): CB 67.992 67.992 68.709 -0.717 RESID 66 (T): H 8.079 8.079 8.252 -0.173 RESID 67 (E): N 118.543 118.543 120.628 -2.085 RESID 67 (E): HA 3.841 3.841 3.885 -0.044 RESID 67 (E): C 179.342 179.342 178.981 0.361 RESID 67 (E): CA 59.225 59.225 59.180 0.045 RESID 67 (E): CB 28.921 28.921 28.891 0.030 RESID 67 (E): H 7.594 7.594 7.736 -0.142 RESID 68 (Q): N 120.882 120.882 119.166 1.716 RESID 68 (Q): HA 3.700 3.700 3.841 -0.141 RESID 68 (Q): C 177.403 177.403 177.908 -0.505 RESID 68 (Q): CA 58.394 58.394 57.790 0.604 RESID 68 (Q): CB 28.374 28.374 28.017 0.357 RESID 68 (Q): H 7.847 7.847 7.621 0.226 RESID 69 (L): N 118.421 118.421 119.803 -1.382 RESID 69 (L): HA 3.473 3.473 3.310 0.163 RESID 69 (L): C 180.177 180.177 178.785 1.392 RESID 69 (L): CA 58.413 58.413 57.572 0.841 RESID 69 (L): CB 40.971 40.971 41.340 -0.369 RESID 69 (L): H 7.986 7.986 7.494 0.492 RESID 70 (I): N 121.346 121.346 119.510 1.836 RESID 70 (I): HA 4.160 4.160 3.816 0.344 RESID 70 (I): C 180.910 180.910 178.483 2.427 RESID 70 (I): CA 65.050 65.050 64.823 0.227 RESID 70 (I): CB 38.345 38.345 37.864 0.481 RESID 70 (I): H 8.262 8.262 7.917 0.345 RESID 71 (S): N 120.236 120.236 115.605 4.631 RESID 71 (S): HA 4.273 4.273 4.239 0.034 RESID 71 (S): C 177.045 177.045 176.061 0.984 RESID 71 (S): CA 62.544 62.544 61.521 1.023 RESID 71 (S): CB 62.839 62.839 63.066 -0.226 RESID 71 (S): H 8.388 8.388 7.790 0.598 RESID 72 (W): N 119.364 119.364 118.402 0.962 RESID 72 (W): HA 4.926 4.926 4.705 0.221 RESID 72 (W): C 176.839 176.839 176.747 0.092 RESID 72 (W): CA 55.764 55.764 55.440 0.324 RESID 72 (W): CB 31.264 31.264 29.439 1.825 RESID 72 (W): H 8.066 8.066 8.016 0.050 RESID 73 (G): N 106.514 106.514 105.533 0.981 RESID 73 (G): C 174.697 174.697 174.845 -0.148 RESID 73 (G): CA 45.403 45.403 45.922 -0.519 RESID 73 (G): H 8.242 8.242 7.697 0.545 RESID 74 (V): N 114.793 114.793 117.723 -2.930 RESID 74 (V): HA 4.197 4.197 4.155 0.042 RESID 74 (V): C 174.015 174.015 175.461 -1.446 RESID 74 (V): CA 63.113 63.113 64.372 -1.259 RESID 74 (V): CB 32.849 32.849 32.865 -0.016 RESID 74 (V): H 7.834 7.834 8.296 -0.462 RESID 75 (L): N 118.357 118.357 120.677 -2.320 RESID 75 (L): HA 4.911 4.911 5.005 -0.094 RESID 75 (L): C 175.022 175.022 176.063 -1.041 RESID 75 (L): CA 52.632 52.632 53.190 -0.558 RESID 75 (L): CB 47.158 47.158 44.088 3.070 RESID 75 (L): H 6.898 6.898 7.542 -0.644 RESID 76 (D): N 122.400 122.400 125.371 -2.971 RESID 76 (D): HA 4.603 4.603 4.453 0.150 RESID 76 (D): C 176.384 176.384 177.473 -1.089 RESID 76 (D): CA 54.383 54.383 55.171 -0.788 RESID 76 (D): CB 43.227 43.227 42.790 0.437 RESID 76 (D): H 8.412 8.412 8.293 0.119 RESID 77 (A): N 123.828 123.828 129.707 -5.879 RESID 77 (A): HA 4.054 4.054 4.042 0.012 RESID 77 (A): C 179.068 179.068 179.388 -0.320 RESID 77 (A): CA 54.731 54.731 54.835 -0.104 RESID 77 (A): CB 18.749 18.749 18.887 -0.138 RESID 77 (A): H 8.601 8.601 8.761 -0.160 RESID 78 (D): N 118.882 118.882 118.557 0.325 RESID 78 (D): HA 4.513 4.513 4.538 -0.025 RESID 78 (D): C 174.868 174.868 177.643 -2.775 RESID 78 (D): CA 56.278 56.278 55.880 0.398 RESID 78 (D): CB 40.908 40.908 40.768 0.140 RESID 78 (D): H 8.791 8.791 8.710 0.081 RESID 79 (A): N 121.027 121.027 122.545 -1.518 RESID 79 (A): HA 4.001 4.001 4.061 -0.060 RESID 79 (A): C 178.803 178.803 179.422 -0.619 RESID 79 (A): CA 54.391 54.391 54.911 -0.520 RESID 79 (A): CB 19.920 19.920 18.265 1.655 RESID 79 (A): H 8.287 8.287 7.689 0.598 RESID 80 (R): N 115.805 115.805 118.149 -2.344 RESID 80 (R): HA 3.924 3.924 4.055 -0.131 RESID 80 (R): C 178.254 178.254 178.003 0.251 RESID 80 (R): CA 59.229 59.229 58.554 0.675 RESID 80 (R): CB 30.257 30.257 29.107 1.150 RESID 80 (R): H 7.689 7.689 7.546 0.143 RESID 81 (R): N 117.554 117.554 119.119 -1.565 RESID 81 (R): HA 4.206 4.206 4.330 -0.124 RESID 81 (R): C 177.214 177.214 178.226 -1.012 RESID 81 (R): CA 57.693 57.693 57.512 0.181 RESID 81 (R): CB 30.242 30.242 29.440 0.802 RESID 81 (R): H 7.782 7.782 8.285 -0.503 RESID 82 (A): N 121.590 121.590 120.932 0.658 RESID 82 (A): HA 4.279 4.279 4.228 0.051 RESID 82 (A): C 177.798 177.798 178.386 -0.588 RESID 82 (A): CA 53.255 53.255 54.251 -0.996 RESID 82 (A): CB 19.563 19.563 19.230 0.333 RESID 82 (A): H 7.875 7.875 7.756 0.119 RESID 83 (V): N 114.483 114.483 113.470 1.013 RESID 83 (V): HA 4.141 4.141 4.173 -0.032 RESID 83 (V): C 175.572 175.572 176.173 -0.601 RESID 83 (V): CA 62.041 62.041 62.730 -0.689 RESID 83 (V): CB 32.781 32.781 33.065 -0.284 RESID 83 (V): H 7.503 7.503 7.407 0.096 RESID 84 (A): N 125.870 125.870 123.333 2.537 RESID 84 (A): HA 4.321 4.321 4.593 -0.272 RESID 84 (A): C 177.696 177.696 175.816 1.880 RESID 84 (A): CA 52.771 52.771 51.474 1.297 RESID 84 (A): CB 19.512 19.512 20.682 -1.170 RESID 84 (A): H 7.876 7.876 7.813 0.063 RESID 85 (S): N 114.965 114.965 113.750 1.215 RESID 85 (S): HA 4.396 4.396 4.139 0.257 RESID 85 (S): CA 58.393 58.393 59.172 -0.779 RESID 85 (S): CB 63.915 63.915 62.729 1.186 RESID 85 (S): H 8.521 8.521 8.206 0.315 RESID 86 (H): HA 4.666 4.666 4.124 0.542 RESID 86 (H): C 174.868 174.868 173.421 1.447 RESID 86 (H): CA 56.321 56.321 56.487 -0.166 RESID 86 (H): CB 30.312 30.312 30.220 0.092 RESID 87 (D): N 121.205 121.205 123.946 -2.741 RESID 87 (D): HA 4.603 4.603 4.181 0.422 RESID 87 (D): C 175.917 175.917 174.246 1.671 RESID 87 (D): CA 54.577 54.577 54.659 -0.082 RESID 87 (D): CB 41.256 41.256 40.972 0.284 RESID 87 (D): H 8.326 8.326 7.829 0.497 RESID 88 (E): N 121.167 121.167 121.243 -0.076 RESID 88 (E): HA 4.317 4.317 4.007 0.310 RESID 88 (E): C 175.455 175.455 174.485 0.970 RESID 88 (E): CA 56.372 56.372 56.770 -0.398 RESID 88 (E): CB 30.373 30.373 29.243 1.130 RESID 88 (E): H 8.352 8.352 8.427 -0.075 N HA C CA CB H RESID 6 (K): -0.555 -0.080 -0.885 0.712 -0.270 0.158 RESID 7 (L): -1.288 0.070 -0.360 -0.421 1.616 -0.328 RESID 8 (V): -2.828 -0.016 0.437 0.478 1.579 -0.006 RESID 9 (L): -3.221 0.132 1.095 0.017 0.108 -0.227 RESID 10 (D): -4.536 0.044 0.051 -0.683 -1.170 -0.049 RESID 11 (L): -1.744 -0.153 1.652 0.085 -1.270 -0.555 RESID 12 (E): 2.634 -0.044 0.705 0.959 0.061 0.420 RESID 13 (R): -0.962 -0.027 0.992 -0.162 -0.227 -1.043 RESID 14 (L): 0.467 -0.274 -1.049 -0.181 0.034 0.371 RESID 15 (A): -1.328 -0.115 0.509 0.126 -0.134 -0.149 RESID 16 (T): -2.969 0.228 -0.443 -1.157 1.010 0.276 RESID 17 (V): 2.622 0.032 ----- 1.025 1.204 0.088 RESID 18 (P): ----- 0.041 0.556 0.322 0.710 ----- RESID 19 (A): 0.457 -0.047 0.121 0.583 0.318 0.141 RESID 20 (E): 0.508 0.112 -0.096 0.829 -0.493 0.566 RESID 21 (K): -1.807 0.336 -0.432 -0.666 0.099 -0.422 RESID 22 (A): -1.706 -0.630 -1.408 0.176 1.448 -0.512 RESID 23 (G): -1.722 ----- ----- 0.897 ----- 0.298 RESID 24 (P): ----- -0.238 1.166 1.016 -0.168 ----- RESID 25 (L): -1.950 0.385 -0.741 -0.234 0.448 -0.467 RESID 26 (Q): 2.130 -0.127 1.151 0.359 -0.809 0.075 RESID 27 (R): -0.814 0.079 0.440 0.082 0.287 1.077 RESID 28 (Y): 1.307 0.175 0.712 0.582 1.375 -0.000 RESID 29 (A): -0.470 -0.048 -0.058 0.075 -0.204 0.800 RESID 30 (A): -2.108 0.294 0.996 -0.165 -0.077 -0.650 RESID 31 (T): -0.303 -0.010 0.189 -0.352 0.390 -0.192 RESID 32 (I): -0.666 0.203 0.586 0.285 0.633 -0.121 RESID 33 (Q): 0.401 -0.118 -0.729 0.974 1.374 -0.071 RESID 34 (S): -1.676 0.116 0.295 -0.435 0.436 -0.313 RESID 35 (Q): 0.754 0.041 0.096 0.185 0.508 0.317 RESID 36 (R): -0.721 -0.046 -0.822 0.205 0.269 0.057 RESID 37 (G): 0.298 ----- -0.109 0.558 ----- -0.238 RESID 38 (D): -0.450 -0.216 1.697 -0.136 -1.538 -0.146 RESID 39 (Y): 2.845 -0.120 1.466 0.405 -3.363 0.055 RESID 40 (N): 1.479 0.118 -0.830 -0.594 0.546 -0.129 RESID 41 (G): -0.793 ----- -0.775 0.557 ----- -0.410 RESID 42 (K): -2.607 0.208 0.403 -0.813 0.455 0.496 RESID 43 (V): 0.813 0.357 1.055 -0.444 0.086 -0.335 RESID 44 (L): 1.503 -0.133 0.521 0.289 2.074 -0.298 RESID 45 (S): 1.468 -0.047 -0.332 0.763 -0.085 0.400 RESID 46 (I): -4.381 0.171 0.094 0.625 0.745 -0.622 RESID 47 (R): 0.201 0.144 0.825 0.780 1.216 0.438 RESID 48 (Q): 3.371 -0.242 1.612 1.356 -0.260 0.484 RESID 49 (D): -5.057 -0.175 0.600 0.464 0.478 0.064 RESID 50 (D): -3.722 0.165 -0.477 0.359 0.947 -0.838 RESID 51 (L): -1.308 0.046 -0.004 0.100 -0.454 -0.190 RESID 52 (R): -0.225 0.013 0.098 0.463 -0.193 0.043 RESID 53 (T): 0.845 -0.007 0.426 0.104 0.598 -0.079 RESID 54 (L): 2.558 0.166 -0.384 0.316 2.029 0.737 RESID 55 (A): 1.926 -0.095 -0.209 1.886 -0.961 1.069 RESID 56 (V): -0.513 0.128 2.510 0.714 0.594 0.009 RESID 57 (I): 2.576 -0.062 0.533 1.281 0.765 0.460 RESID 58 (Y): -0.098 -0.463 -0.677 4.825 1.218 0.913 RESID 59 (D): 4.365 0.039 -0.069 -0.108 -0.057 0.548 RESID 60 (Q): -2.048 0.143 0.592 -0.428 2.076 0.164 RESID 61 (S): 0.841 0.045 ----- 1.722 -1.091 -0.018 RESID 62 (P): ----- -0.218 0.691 1.671 -0.185 ----- RESID 63 (S): -1.138 0.736 -0.330 ----- -0.377 0.709 RESID 64 (V): 6.497 -0.369 1.728 1.114 0.930 0.121 RESID 65 (L): -0.709 -0.153 0.161 -1.095 0.360 0.527 RESID 66 (T): 0.333 -0.439 -0.664 1.406 -0.717 -0.173 RESID 67 (E): -2.085 -0.044 0.361 0.045 0.030 -0.142 RESID 68 (Q): 1.716 -0.141 -0.505 0.604 0.357 0.226 RESID 69 (L): -1.382 0.163 1.392 0.841 -0.369 0.492 RESID 70 (I): 1.836 0.344 2.427 0.227 0.481 0.345 RESID 71 (S): 4.631 0.034 0.984 1.023 -0.226 0.598 RESID 72 (W): 0.962 0.221 0.092 0.324 1.825 0.050 RESID 73 (G): 0.981 ----- -0.148 -0.519 ----- 0.545 RESID 74 (V): -2.930 0.042 -1.446 -1.259 -0.016 -0.462 RESID 75 (L): -2.320 -0.094 -1.041 -0.558 3.070 -0.644 RESID 76 (D): -2.971 0.150 -1.089 -0.788 0.437 0.119 RESID 77 (A): -5.879 0.012 -0.320 -0.104 -0.138 -0.160 RESID 78 (D): 0.325 -0.025 -2.775 0.398 0.140 0.081 RESID 79 (A): -1.518 -0.060 -0.619 -0.520 1.655 0.598 RESID 80 (R): -2.344 -0.131 0.251 0.675 1.150 0.143 RESID 81 (R): -1.565 -0.124 -1.012 0.181 0.802 -0.503 RESID 82 (A): 0.658 0.051 -0.588 -0.996 0.333 0.119 RESID 83 (V): 1.013 -0.032 -0.601 -0.689 -0.284 0.096 RESID 84 (A): 2.537 -0.272 1.880 1.297 -1.170 0.063 RESID 85 (S): 1.215 0.257 ----- -0.779 1.186 0.315 RESID 86 (H): ----- 0.542 1.447 -0.166 0.092 ----- RESID 87 (D): -2.741 0.422 1.671 -0.082 0.284 0.497 RESID 88 (E): -0.076 0.310 0.970 -0.398 1.130 -0.075 DATA CS_STAT_INFO N RMS: 2.251 ppm Count: 79 Average Difference: 0.293 +/- 2.246 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 88 Average Difference: -0.051 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.961 ppm Count: 80 Average Difference: -0.206 +/- 0.944 ppm DATA CS_STAT_INFO CA RMS: 0.891 ppm Count: 83 Average Difference: -0.265 +/- 0.855 ppm DATA CS_STAT_INFO CB RMS: 0.994 ppm Count: 80 Average Difference: -0.323 +/- 0.946 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 79 Average Difference: -0.071 +/- 0.428 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 5 (P): HA 4.401 4.401 4.347 0.054 RESID 5 (P): C 176.334 176.334 175.889 0.445 RESID 5 (P): CA 62.783 62.783 63.070 -0.287 RESID 5 (P): CB 32.354 32.354 31.967 0.387 RESID 6 (K): N 121.980 121.980 123.172 -1.192 RESID 6 (K): HA 4.374 4.374 4.415 -0.041 RESID 6 (K): C 175.715 175.715 176.246 -0.531 RESID 6 (K): CA 56.172 56.172 55.547 0.625 RESID 6 (K): CB 33.270 33.270 32.589 0.681 RESID 6 (K): H 8.546 8.546 8.230 0.316 RESID 7 (L): N 125.018 125.018 126.538 -1.520 RESID 7 (L): HA 4.523 4.523 4.670 -0.147 RESID 7 (L): C 174.994 174.994 174.940 0.054 RESID 7 (L): CA 54.050 54.050 53.787 0.263 RESID 7 (L): CB 43.171 43.171 44.418 -1.247 RESID 7 (L): H 8.620 8.620 8.777 -0.157 RESID 8 (V): N 121.522 121.522 123.247 -1.725 RESID 8 (V): HA 4.547 4.547 4.839 -0.292 RESID 8 (V): C 175.042 175.042 174.844 0.198 RESID 8 (V): CA 61.206 61.206 60.679 0.527 RESID 8 (V): CB 34.596 34.596 32.410 2.186 RESID 8 (V): H 8.084 8.084 8.659 -0.576 RESID 9 (L): N 126.312 126.312 129.529 -3.217 RESID 9 (L): HA 4.940 4.940 5.110 -0.170 RESID 9 (L): C 175.831 175.831 174.860 0.971 RESID 9 (L): CA 53.546 53.546 53.071 0.476 RESID 9 (L): CB 44.233 44.233 45.145 -0.912 RESID 9 (L): H 9.137 9.137 9.069 0.068 RESID 10 (D): N 123.236 123.236 127.192 -3.956 RESID 10 (D): HA 4.848 4.848 4.857 -0.009 RESID 10 (D): C 176.685 176.685 176.833 -0.148 RESID 10 (D): CA 53.593 53.593 53.810 -0.217 RESID 10 (D): CB 40.820 40.820 41.356 -0.536 RESID 10 (D): H 9.002 9.002 8.747 0.255 RESID 11 (L): N 124.059 124.059 126.048 -1.989 RESID 11 (L): HA 4.066 4.066 4.196 -0.130 RESID 11 (L): C 180.169 180.169 178.611 1.558 RESID 11 (L): CA 57.013 57.013 57.071 -0.058 RESID 11 (L): CB 40.850 40.850 42.137 -1.287 RESID 11 (L): H 8.273 8.273 8.716 -0.443 RESID 12 (E): N 121.967 121.967 119.306 2.661 RESID 12 (E): HA 4.174 4.174 4.071 0.103 RESID 12 (E): C 179.719 179.719 178.813 0.906 RESID 12 (E): CA 59.628 59.628 59.210 0.418 RESID 12 (E): CB 29.560 29.560 29.528 0.032 RESID 12 (E): H 8.273 8.273 8.304 -0.031 RESID 13 (R): N 119.595 119.595 119.986 -0.391 RESID 13 (R): HA 4.172 4.172 4.149 0.023 RESID 13 (R): C 179.909 179.909 178.457 1.452 RESID 13 (R): CA 57.311 57.311 57.845 -0.534 RESID 13 (R): CB 29.555 29.555 30.006 -0.451 RESID 13 (R): H 8.081 8.081 9.055 -0.974 RESID 14 (L): N 120.325 120.325 119.752 0.573 RESID 14 (L): HA 3.947 3.947 4.103 -0.156 RESID 14 (L): C 177.166 177.166 178.844 -1.678 RESID 14 (L): CA 57.574 57.574 57.703 -0.129 RESID 14 (L): CB 41.798 41.798 41.655 0.143 RESID 14 (L): H 8.205 8.205 7.565 0.640 RESID 15 (A): N 117.835 117.835 119.699 -1.864 RESID 15 (A): HA 4.125 4.125 4.260 -0.135 RESID 15 (A): C 178.500 178.500 178.278 0.222 RESID 15 (A): CA 54.320 54.320 54.504 -0.184 RESID 15 (A): CB 18.712 18.712 18.737 -0.025 RESID 15 (A): H 7.265 7.265 7.801 -0.536 RESID 16 (T): N 105.967 105.967 108.581 -2.614 RESID 16 (T): HA 4.378 4.378 4.274 0.104 RESID 16 (T): C 174.639 174.639 175.152 -0.513 RESID 16 (T): CA 61.642 61.642 61.601 0.041 RESID 16 (T): CB 69.957 69.957 69.499 0.458 RESID 16 (T): H 7.530 7.530 7.321 0.209 RESID 17 (V): N 126.962 126.962 124.907 2.055 RESID 17 (V): HA 3.985 3.985 4.079 -0.094 RESID 17 (V): CA 60.535 60.535 59.260 1.275 RESID 17 (V): CB 32.388 32.388 30.988 1.400 RESID 17 (V): H 7.208 7.208 7.329 -0.121 RESID 18 (P): HA 4.268 4.268 4.206 0.062 RESID 18 (P): C 178.094 178.094 177.200 0.894 RESID 18 (P): CA 63.848 63.848 63.558 0.290 RESID 18 (P): CB 32.711 32.711 32.315 0.396 RESID 19 (A): N 128.383 128.383 127.997 0.386 RESID 19 (A): HA 3.944 3.944 4.003 -0.059 RESID 19 (A): C 180.008 180.008 179.631 0.377 RESID 19 (A): CA 55.317 55.317 54.655 0.662 RESID 19 (A): CB 18.914 18.914 18.570 0.344 RESID 19 (A): H 8.872 8.872 8.589 0.283 RESID 20 (E): N 118.522 118.522 117.764 0.758 RESID 20 (E): HA 4.114 4.114 4.064 0.050 RESID 20 (E): C 177.573 177.573 177.749 -0.176 RESID 20 (E): CA 59.636 59.636 58.670 0.966 RESID 20 (E): CB 28.838 28.838 29.008 -0.170 RESID 20 (E): H 9.459 9.459 8.769 0.690 RESID 21 (K): N 115.147 115.147 116.985 -1.838 RESID 21 (K): HA 4.652 4.652 4.333 0.319 RESID 21 (K): C 177.045 177.045 177.370 -0.325 RESID 21 (K): CA 56.987 56.987 57.234 -0.247 RESID 21 (K): CB 33.952 33.952 33.720 0.232 RESID 21 (K): H 7.441 7.441 7.604 -0.163 RESID 22 (A): N 119.898 119.898 119.982 -0.084 RESID 22 (A): HA 4.144 4.144 4.421 -0.277 RESID 22 (A): C 177.520 177.520 178.921 -1.401 RESID 22 (A): CA 53.181 53.181 52.485 0.696 RESID 22 (A): CB 20.231 20.231 18.817 1.414 RESID 22 (A): H 8.096 8.096 8.016 0.080 RESID 23 (G): N 107.148 107.148 108.845 -1.697 RESID 23 (G): CA 49.012 49.012 48.056 0.956 RESID 23 (G): H 8.484 8.484 7.795 0.689 RESID 24 (P): HA 4.174 4.174 4.359 -0.185 RESID 24 (P): C 179.318 179.318 178.202 1.116 RESID 24 (P): CA 65.953 65.953 65.283 0.670 RESID 24 (P): CB 31.371 31.371 31.402 -0.031 RESID 25 (L): N 118.416 118.416 119.793 -1.377 RESID 25 (L): HA 4.356 4.356 4.441 -0.085 RESID 25 (L): C 177.871 177.871 178.902 -1.031 RESID 25 (L): CA 57.935 57.935 57.269 0.666 RESID 25 (L): CB 42.350 42.350 41.950 0.400 RESID 25 (L): H 7.394 7.394 7.757 -0.363 RESID 26 (Q): N 119.819 119.819 118.999 0.820 RESID 26 (Q): HA 3.894 3.894 3.970 -0.076 RESID 26 (Q): C 179.865 179.865 178.680 1.185 RESID 26 (Q): CA 59.771 59.771 59.493 0.278 RESID 26 (Q): CB 27.554 27.554 28.401 -0.847 RESID 26 (Q): H 8.885 8.885 8.658 0.227 RESID 27 (R): N 119.761 119.761 119.468 0.293 RESID 27 (R): HA 4.141 4.141 4.108 0.033 RESID 27 (R): C 178.950 178.950 178.490 0.460 RESID 27 (R): CA 59.636 59.636 58.348 1.288 RESID 27 (R): CB 30.416 30.416 29.591 0.825 RESID 27 (R): H 8.694 8.694 7.888 0.806 RESID 28 (Y): N 122.540 122.540 121.780 0.760 RESID 28 (Y): HA 4.171 4.171 4.123 0.048 RESID 28 (Y): C 177.843 177.843 177.212 0.631 RESID 28 (Y): CA 62.278 62.278 61.694 0.584 RESID 28 (Y): CB 39.713 39.713 38.316 1.397 RESID 28 (Y): H 8.211 8.211 8.144 0.067 RESID 29 (A): N 120.477 120.477 120.788 -0.311 RESID 29 (A): HA 3.762 3.762 3.921 -0.159 RESID 29 (A): C 178.739 178.739 179.411 -0.672 RESID 29 (A): CA 55.185 55.185 55.127 0.058 RESID 29 (A): CB 17.929 17.929 18.080 -0.151 RESID 29 (A): H 9.065 9.065 8.588 0.477 RESID 30 (A): N 118.596 118.596 120.234 -1.638 RESID 30 (A): HA 4.287 4.287 4.232 0.055 RESID 30 (A): C 180.895 180.895 179.586 1.309 RESID 30 (A): CA 55.076 55.076 54.852 0.224 RESID 30 (A): CB 18.086 18.086 18.276 -0.190 RESID 30 (A): H 7.741 7.741 8.450 -0.709 RESID 31 (T): N 116.024 116.024 113.075 2.949 RESID 31 (T): HA 3.995 3.995 4.100 -0.105 RESID 31 (T): C 176.687 176.687 175.650 1.037 RESID 31 (T): CA 66.452 66.452 66.152 0.300 RESID 31 (T): CB 68.867 68.867 68.704 0.163 RESID 31 (T): H 7.914 7.914 7.688 0.226 RESID 32 (I): N 121.094 121.094 120.877 0.217 RESID 32 (I): HA 3.815 3.815 3.861 -0.046 RESID 32 (I): C 178.583 178.583 177.474 1.109 RESID 32 (I): CA 64.153 64.153 61.106 3.047 RESID 32 (I): CB 36.940 36.940 36.872 0.068 RESID 32 (I): H 7.846 7.846 7.473 0.373 RESID 33 (Q): N 119.832 119.832 119.913 -0.081 RESID 33 (Q): HA 3.839 3.839 4.092 -0.253 RESID 33 (Q): C 178.264 178.264 179.019 -0.755 RESID 33 (Q): CA 59.858 59.858 59.289 0.569 RESID 33 (Q): CB 29.365 29.365 28.425 0.939 RESID 33 (Q): H 8.374 8.374 8.523 -0.149 RESID 34 (S): N 112.726 112.726 113.940 -1.214 RESID 34 (S): HA 4.333 4.333 4.118 0.215 RESID 34 (S): C 176.817 176.817 177.147 -0.330 RESID 34 (S): CA 60.915 60.915 60.894 0.021 RESID 34 (S): CB 63.235 63.235 62.771 0.464 RESID 34 (S): H 7.816 7.816 8.056 -0.240 RESID 35 (Q): N 120.724 120.724 120.859 -0.135 RESID 35 (Q): HA 4.194 4.194 4.233 -0.039 RESID 35 (Q): C 177.930 177.930 177.611 0.319 RESID 35 (Q): CA 58.109 58.109 57.629 0.480 RESID 35 (Q): CB 29.188 29.188 28.531 0.657 RESID 35 (Q): H 8.034 8.034 7.713 0.321 RESID 36 (R): N 116.267 116.267 118.571 -2.304 RESID 36 (R): HA 4.398 4.398 4.384 0.014 RESID 36 (R): C 177.013 177.013 176.298 0.715 RESID 36 (R): CA 56.424 56.424 55.191 1.233 RESID 36 (R): CB 31.418 31.418 29.948 1.470 RESID 36 (R): H 8.091 8.091 7.816 0.275 RESID 37 (G): N 109.299 109.299 107.616 1.683 RESID 37 (G): C 173.661 173.661 174.947 -1.286 RESID 37 (G): CA 46.270 46.270 44.621 1.649 RESID 37 (G): H 7.972 7.972 7.539 0.433 RESID 38 (D): N 119.246 119.246 120.099 -0.853 RESID 38 (D): HA 4.715 4.715 4.041 0.674 RESID 38 (D): C 175.405 175.405 174.970 0.435 RESID 38 (D): CA 53.171 53.171 57.941 -4.769 RESID 38 (D): CB 41.640 41.640 39.744 1.896 RESID 38 (D): H 7.838 7.838 8.911 -1.073 RESID 39 (Y): N 121.210 121.210 118.227 2.983 RESID 39 (Y): HA 4.527 4.527 4.478 0.049 RESID 39 (Y): C 176.937 176.937 177.147 -0.210 RESID 39 (Y): CA 58.128 58.128 59.087 -0.959 RESID 39 (Y): CB 38.588 38.588 38.645 -0.057 RESID 39 (Y): H 8.202 8.202 8.004 0.199 RESID 40 (N): N 120.622 120.622 120.288 0.334 RESID 40 (N): HA 4.619 4.619 4.732 -0.113 RESID 40 (N): C 175.853 175.853 174.506 1.347 RESID 40 (N): CA 54.383 54.383 52.973 1.410 RESID 40 (N): CB 39.506 39.506 36.921 2.585 RESID 40 (N): H 8.393 8.393 8.502 -0.109 RESID 41 (G): N 107.971 107.971 108.158 -0.187 RESID 41 (G): C 173.926 173.926 174.285 -0.359 RESID 41 (G): CA 45.930 45.930 45.013 0.917 RESID 41 (G): H 8.103 8.103 8.231 -0.128 RESID 42 (K): N 119.472 119.472 119.089 0.383 RESID 42 (K): HA 4.489 4.489 4.268 0.221 RESID 42 (K): C 176.201 176.201 175.699 0.502 RESID 42 (K): CA 57.709 57.709 58.806 -1.097 RESID 42 (K): CB 34.345 34.345 33.521 0.824 RESID 42 (K): H 8.652 8.652 7.577 1.075 RESID 43 (V): N 112.852 112.852 112.897 -0.045 RESID 43 (V): HA 5.330 5.330 5.093 0.237 RESID 43 (V): C 174.906 174.906 174.556 0.350 RESID 43 (V): CA 59.264 59.264 59.445 -0.181 RESID 43 (V): CB 35.953 35.953 33.826 2.127 RESID 43 (V): H 7.840 7.840 7.463 0.377 RESID 44 (L): N 123.642 123.642 128.777 -5.135 RESID 44 (L): HA 4.789 4.789 4.977 -0.188 RESID 44 (L): C 175.260 175.260 175.938 -0.678 RESID 44 (L): CA 53.876 53.876 53.191 0.684 RESID 44 (L): CB 47.498 47.498 44.057 3.441 RESID 44 (L): H 8.610 8.610 9.301 -0.691 RESID 45 (S): N 124.267 124.267 124.777 -0.510 RESID 45 (S): HA 5.052 5.052 4.925 0.127 RESID 45 (S): C 174.246 174.246 173.920 0.326 RESID 45 (S): CA 58.852 58.852 57.824 1.028 RESID 45 (S): CB 63.509 63.509 62.270 1.239 RESID 45 (S): H 9.111 9.111 9.318 -0.207 RESID 46 (I): N 118.924 118.924 121.675 -2.751 RESID 46 (I): HA 4.780 4.780 4.717 0.063 RESID 46 (I): C 174.199 174.199 174.386 -0.187 RESID 46 (I): CA 59.602 59.602 58.742 0.860 RESID 46 (I): CB 41.595 41.595 40.784 0.811 RESID 46 (I): H 8.542 8.542 8.989 -0.447 RESID 47 (R): N 119.572 119.572 119.219 0.353 RESID 47 (R): HA 4.865 4.865 4.820 0.045 RESID 47 (R): C 178.511 178.511 178.000 0.511 RESID 47 (R): CA 54.508 54.508 54.729 -0.221 RESID 47 (R): CB 33.318 33.318 32.101 1.217 RESID 47 (R): H 9.488 9.488 8.542 0.946 RESID 48 (Q): N 122.809 122.809 121.165 1.644 RESID 48 (Q): HA 3.818 3.818 4.003 -0.185 RESID 48 (Q): C 178.972 178.972 177.093 1.879 RESID 48 (Q): CA 60.527 60.527 59.004 1.523 RESID 48 (Q): CB 28.284 28.284 27.861 0.423 RESID 48 (Q): H 9.350 9.350 8.862 0.488 RESID 49 (D): N 115.682 115.682 120.463 -4.781 RESID 49 (D): HA 4.360 4.360 4.363 -0.003 RESID 49 (D): C 178.758 178.758 177.820 0.938 RESID 49 (D): CA 57.357 57.357 57.692 -0.335 RESID 49 (D): CB 40.483 40.483 40.692 -0.209 RESID 49 (D): H 8.855 8.855 8.581 0.274 RESID 50 (D): N 117.926 117.926 119.686 -1.760 RESID 50 (D): HA 4.612 4.612 4.552 0.060 RESID 50 (D): C 177.865 177.865 178.306 -0.441 RESID 50 (D): CA 58.075 58.075 57.392 0.683 RESID 50 (D): CB 41.639 41.639 41.254 0.385 RESID 50 (D): H 7.519 7.519 7.581 -0.062 RESID 51 (L): N 118.893 118.893 121.521 -2.628 RESID 51 (L): HA 3.912 3.912 3.950 -0.038 RESID 51 (L): C 178.254 178.254 178.163 0.091 RESID 51 (L): CA 58.129 58.129 57.873 0.257 RESID 51 (L): CB 41.397 41.397 41.953 -0.556 RESID 51 (L): H 7.444 7.444 7.467 -0.023 RESID 52 (R): N 117.366 117.366 118.327 -0.961 RESID 52 (R): HA 3.910 3.910 3.953 -0.043 RESID 52 (R): C 178.886 178.886 178.962 -0.076 RESID 52 (R): CA 60.285 60.285 58.696 1.589 RESID 52 (R): CB 29.818 29.818 29.452 0.366 RESID 52 (R): H 7.757 7.757 8.199 -0.442 RESID 53 (T): N 118.266 118.266 117.361 0.905 RESID 53 (T): HA 3.924 3.924 3.934 -0.010 RESID 53 (T): C 176.626 176.626 176.629 -0.003 RESID 53 (T): CA 67.001 67.001 66.320 0.681 RESID 53 (T): CB 68.759 68.759 68.588 0.171 RESID 53 (T): H 7.973 7.973 7.596 0.377 RESID 54 (L): N 122.030 122.030 121.401 0.629 RESID 54 (L): HA 3.809 3.809 3.419 0.390 RESID 54 (L): C 177.755 177.755 178.405 -0.650 RESID 54 (L): CA 57.823 57.823 57.797 0.026 RESID 54 (L): CB 43.089 43.089 41.258 1.831 RESID 54 (L): H 8.355 8.355 7.758 0.597 RESID 55 (A): N 122.634 122.634 120.103 2.531 RESID 55 (A): HA 3.892 3.892 3.995 -0.103 RESID 55 (A): C 179.192 179.192 179.141 0.051 RESID 55 (A): CA 56.505 56.505 55.168 1.337 RESID 55 (A): CB 17.164 17.164 18.104 -0.940 RESID 55 (A): H 8.195 8.195 7.937 0.258 RESID 56 (V): N 118.079 118.079 118.636 -0.557 RESID 56 (V): HA 3.861 3.861 3.674 0.187 RESID 56 (V): C 180.389 180.389 178.428 1.961 RESID 56 (V): CA 66.587 66.587 66.597 -0.010 RESID 56 (V): CB 31.693 31.693 31.746 -0.053 RESID 56 (V): H 7.402 7.402 7.150 0.252 RESID 57 (I): N 122.536 122.536 120.371 2.165 RESID 57 (I): HA 3.604 3.604 3.556 0.048 RESID 57 (I): C 177.942 177.942 176.919 1.023 RESID 57 (I): CA 65.843 65.843 64.567 1.276 RESID 57 (I): CB 38.386 38.386 37.508 0.878 RESID 57 (I): H 7.893 7.893 7.311 0.582 RESID 58 (Y): N 117.060 117.060 113.866 3.194 RESID 58 (Y): HA 4.131 4.131 4.637 -0.506 RESID 58 (Y): C 174.728 174.728 175.298 -0.570 RESID 58 (Y): CA 60.764 60.764 55.956 4.808 RESID 58 (Y): CB 39.027 39.027 37.823 1.204 RESID 58 (Y): H 8.319 8.319 7.219 1.100 RESID 59 (D): N 122.545 122.545 121.024 1.521 RESID 59 (D): HA 4.350 4.350 4.263 0.087 RESID 59 (D): C 174.853 174.853 174.774 0.079 RESID 59 (D): CA 55.113 55.113 55.572 -0.459 RESID 59 (D): CB 39.812 39.812 39.907 -0.095 RESID 59 (D): H 8.177 8.177 7.855 0.322 RESID 60 (Q): N 116.007 116.007 119.524 -3.517 RESID 60 (Q): HA 4.730 4.730 4.602 0.128 RESID 60 (Q): C 174.853 174.853 173.908 0.945 RESID 60 (Q): CA 53.513 53.513 54.328 -0.815 RESID 60 (Q): CB 34.384 34.384 32.482 1.902 RESID 60 (Q): H 8.424 8.424 8.172 0.252 RESID 61 (S): N 116.009 116.009 119.470 -3.461 RESID 61 (S): HA 4.783 4.783 4.640 0.143 RESID 61 (S): CA 56.443 56.443 55.307 1.136 RESID 61 (S): CB 62.811 62.811 63.918 -1.107 RESID 61 (S): H 8.424 8.424 8.731 -0.307 RESID 62 (P): HA 4.036 4.036 4.163 -0.127 RESID 62 (P): C 179.161 179.161 178.308 0.853 RESID 62 (P): CA 66.496 66.496 65.222 1.274 RESID 62 (P): CB 31.780 31.780 31.752 0.028 RESID 63 (S): N 114.103 114.103 113.992 0.111 RESID 63 (S): HA 4.838 4.838 4.097 0.741 RESID 63 (S): C 176.141 176.141 176.500 -0.359 RESID 63 (S): CB 62.293 62.293 62.644 -0.351 RESID 63 (S): H 8.596 8.596 7.686 0.910 RESID 64 (V): N 125.461 125.461 122.639 2.822 RESID 64 (V): HA 3.561 3.561 3.698 -0.137 RESID 64 (V): C 178.754 178.754 177.885 0.869 RESID 64 (V): CA 66.432 66.432 65.613 0.819 RESID 64 (V): CB 32.017 32.017 31.517 0.500 RESID 64 (V): H 7.381 7.381 7.347 0.034 RESID 65 (L): N 121.843 121.843 121.265 0.578 RESID 65 (L): HA 3.899 3.899 3.924 -0.025 RESID 65 (L): C 178.836 178.836 178.713 0.123 RESID 65 (L): CA 57.312 57.312 58.646 -1.334 RESID 65 (L): CB 41.255 41.255 41.019 0.236 RESID 65 (L): H 8.437 8.437 8.633 -0.196 RESID 66 (T): N 115.794 115.794 115.615 0.179 RESID 66 (T): HA 3.321 3.321 3.793 -0.472 RESID 66 (T): C 175.591 175.591 176.589 -0.998 RESID 66 (T): CA 69.056 69.056 67.475 1.581 RESID 66 (T): CB 67.992 67.992 68.552 -0.560 RESID 66 (T): H 8.079 8.079 8.268 -0.189 RESID 67 (E): N 118.543 118.543 121.082 -2.539 RESID 67 (E): HA 3.841 3.841 3.877 -0.036 RESID 67 (E): C 179.342 179.342 179.006 0.336 RESID 67 (E): CA 59.225 59.225 59.516 -0.291 RESID 67 (E): CB 28.921 28.921 29.265 -0.344 RESID 67 (E): H 7.594 7.594 7.884 -0.290 RESID 68 (Q): N 120.882 120.882 119.136 1.746 RESID 68 (Q): HA 3.700 3.700 3.553 0.147 RESID 68 (Q): C 177.403 177.403 177.932 -0.529 RESID 68 (Q): CA 58.394 58.394 58.017 0.376 RESID 68 (Q): CB 28.374 28.374 27.683 0.691 RESID 68 (Q): H 7.847 7.847 8.194 -0.347 RESID 69 (L): N 118.421 118.421 120.107 -1.686 RESID 69 (L): HA 3.473 3.473 3.815 -0.342 RESID 69 (L): C 180.177 180.177 179.029 1.148 RESID 69 (L): CA 58.413 58.413 57.961 0.452 RESID 69 (L): CB 40.971 40.971 41.246 -0.275 RESID 69 (L): H 7.986 7.986 7.438 0.548 RESID 70 (I): N 121.346 121.346 119.135 2.211 RESID 70 (I): HA 4.160 4.160 3.950 0.210 RESID 70 (I): C 180.910 180.910 178.549 2.361 RESID 70 (I): CA 65.050 65.050 64.593 0.457 RESID 70 (I): CB 38.345 38.345 37.798 0.547 RESID 70 (I): H 8.262 8.262 7.909 0.353 RESID 71 (S): N 120.236 120.236 114.969 5.267 RESID 71 (S): HA 4.273 4.273 4.233 0.040 RESID 71 (S): C 177.045 177.045 175.647 1.398 RESID 71 (S): CA 62.544 62.544 61.361 1.183 RESID 71 (S): CB 62.839 62.839 62.925 -0.086 RESID 71 (S): H 8.388 8.388 7.780 0.608 RESID 72 (W): N 119.364 119.364 119.250 0.114 RESID 72 (W): HA 4.926 4.926 4.790 0.136 RESID 72 (W): C 176.839 176.839 176.793 0.046 RESID 72 (W): CA 55.764 55.764 56.655 -0.891 RESID 72 (W): CB 31.264 31.264 29.173 2.091 RESID 72 (W): H 8.066 8.066 7.591 0.475 RESID 73 (G): N 106.514 106.514 105.633 0.881 RESID 73 (G): C 174.697 174.697 174.669 0.028 RESID 73 (G): CA 45.403 45.403 45.535 -0.132 RESID 73 (G): H 8.242 8.242 7.395 0.847 RESID 74 (V): N 114.793 114.793 112.096 2.697 RESID 74 (V): HA 4.197 4.197 4.446 -0.249 RESID 74 (V): C 174.015 174.015 174.119 -0.104 RESID 74 (V): CA 63.113 63.113 61.712 1.401 RESID 74 (V): CB 32.849 32.849 32.885 -0.036 RESID 74 (V): H 7.834 7.834 8.366 -0.532 RESID 75 (L): N 118.357 118.357 120.833 -2.476 RESID 75 (L): HA 4.911 4.911 4.873 0.038 RESID 75 (L): C 175.022 175.022 174.900 0.122 RESID 75 (L): CA 52.632 52.632 53.800 -1.167 RESID 75 (L): CB 47.158 47.158 46.142 1.016 RESID 75 (L): H 6.898 6.898 7.348 -0.450 RESID 76 (D): N 122.400 122.400 122.907 -0.507 RESID 76 (D): HA 4.603 4.603 4.797 -0.194 RESID 76 (D): C 176.384 176.384 177.154 -0.770 RESID 76 (D): CA 54.383 54.383 52.900 1.483 RESID 76 (D): CB 43.227 43.227 43.713 -0.486 RESID 76 (D): H 8.412 8.412 8.864 -0.452 RESID 77 (A): N 123.828 123.828 126.281 -2.453 RESID 77 (A): HA 4.054 4.054 4.114 -0.060 RESID 77 (A): C 179.068 179.068 179.071 -0.003 RESID 77 (A): CA 54.731 54.731 54.560 0.170 RESID 77 (A): CB 18.749 18.749 18.748 0.001 RESID 77 (A): H 8.601 8.601 8.586 0.015 RESID 78 (D): N 118.882 118.882 119.522 -0.640 RESID 78 (D): HA 4.513 4.513 4.430 0.083 RESID 78 (D): C 174.868 174.868 177.758 -2.890 RESID 78 (D): CA 56.278 56.278 56.419 -0.141 RESID 78 (D): CB 40.908 40.908 40.908 0.000 RESID 78 (D): H 8.791 8.791 8.767 0.024 RESID 79 (A): N 121.027 121.027 122.303 -1.276 RESID 79 (A): HA 4.001 4.001 4.040 -0.039 RESID 79 (A): C 178.803 178.803 179.409 -0.606 RESID 79 (A): CA 54.391 54.391 54.650 -0.259 RESID 79 (A): CB 19.920 19.920 18.510 1.410 RESID 79 (A): H 8.287 8.287 7.565 0.722 RESID 80 (R): N 115.805 115.805 117.272 -1.467 RESID 80 (R): HA 3.924 3.924 4.015 -0.091 RESID 80 (R): C 178.254 178.254 178.514 -0.260 RESID 80 (R): CA 59.229 59.229 58.783 0.446 RESID 80 (R): CB 30.257 30.257 30.032 0.225 RESID 80 (R): H 7.689 7.689 7.498 0.191 RESID 81 (R): N 117.554 117.554 117.485 0.069 RESID 81 (R): HA 4.206 4.206 4.198 0.008 RESID 81 (R): C 177.214 177.214 177.650 -0.436 RESID 81 (R): CA 57.693 57.693 57.966 -0.273 RESID 81 (R): CB 30.242 30.242 30.068 0.174 RESID 81 (R): H 7.782 7.782 7.760 0.022 RESID 82 (A): N 121.590 121.590 122.315 -0.725 RESID 82 (A): HA 4.279 4.279 4.246 0.033 RESID 82 (A): C 177.798 177.798 178.158 -0.360 RESID 82 (A): CA 53.255 53.255 54.332 -1.077 RESID 82 (A): CB 19.563 19.563 19.162 0.401 RESID 82 (A): H 7.875 7.875 7.807 0.068 RESID 83 (V): N 114.483 114.483 118.462 -3.979 RESID 83 (V): HA 4.141 4.141 4.150 -0.009 RESID 83 (V): C 175.572 175.572 174.693 0.879 RESID 83 (V): CA 62.041 62.041 61.576 0.465 RESID 83 (V): CB 32.781 32.781 30.239 2.542 RESID 83 (V): H 7.503 7.503 7.419 0.084 RESID 84 (A): N 125.870 125.870 126.684 -0.814 RESID 84 (A): HA 4.321 4.321 4.663 -0.342 RESID 84 (A): C 177.696 177.696 176.559 1.137 RESID 84 (A): CA 52.771 52.771 50.856 1.915 RESID 84 (A): CB 19.512 19.512 21.017 -1.506 RESID 84 (A): H 7.876 7.876 7.575 0.301 RESID 85 (S): N 114.965 114.965 116.176 -1.211 RESID 85 (S): HA 4.396 4.396 4.556 -0.160 RESID 85 (S): CA 58.393 58.393 59.445 -1.052 RESID 85 (S): CB 63.915 63.915 63.378 0.537 RESID 85 (S): H 8.521 8.521 8.355 0.166 RESID 86 (H): HA 4.666 4.666 4.644 0.022 RESID 86 (H): C 174.868 174.868 175.026 -0.158 RESID 86 (H): CA 56.321 56.321 55.213 1.108 RESID 86 (H): CB 30.312 30.312 32.056 -1.744 RESID 87 (D): N 121.205 121.205 119.919 1.286 RESID 87 (D): HA 4.603 4.603 4.664 -0.061 RESID 87 (D): C 175.917 175.917 176.327 -0.410 RESID 87 (D): CA 54.577 54.577 56.003 -1.426 RESID 87 (D): CB 41.256 41.256 40.795 0.461 RESID 87 (D): H 8.326 8.326 9.029 -0.703 RESID 88 (E): N 121.167 121.167 117.711 3.456 RESID 88 (E): HA 4.317 4.317 4.493 -0.176 RESID 88 (E): C 175.455 175.455 175.791 -0.336 RESID 88 (E): CA 56.372 56.372 56.487 -0.115 RESID 88 (E): CB 30.373 30.373 30.373 0.000 RESID 88 (E): H 8.352 8.352 8.523 -0.171 N HA C CA CB H RESID 6 (K): -1.192 -0.041 -0.531 0.625 0.681 0.316 RESID 7 (L): -1.520 -0.147 0.054 0.263 -1.247 -0.157 RESID 8 (V): -1.725 -0.292 0.198 0.527 2.186 -0.576 RESID 9 (L): -3.217 -0.170 0.971 0.476 -0.912 0.068 RESID 10 (D): -3.956 -0.009 -0.148 -0.217 -0.536 0.255 RESID 11 (L): -1.989 -0.130 1.558 -0.058 -1.287 -0.443 RESID 12 (E): 2.661 0.103 0.906 0.418 0.032 -0.031 RESID 13 (R): -0.391 0.023 1.452 -0.534 -0.451 -0.974 RESID 14 (L): 0.573 -0.156 -1.678 -0.129 0.143 0.640 RESID 15 (A): -1.864 -0.135 0.222 -0.184 -0.025 -0.536 RESID 16 (T): -2.614 0.104 -0.513 0.041 0.458 0.209 RESID 17 (V): 2.055 -0.094 ----- 1.275 1.400 -0.121 RESID 18 (P): ----- 0.062 0.894 0.290 0.396 ----- RESID 19 (A): 0.386 -0.059 0.377 0.662 0.344 0.283 RESID 20 (E): 0.758 0.050 -0.176 0.966 -0.170 0.690 RESID 21 (K): -1.838 0.319 -0.325 -0.247 0.232 -0.163 RESID 22 (A): -0.084 -0.277 -1.401 0.696 1.414 0.080 RESID 23 (G): -1.697 ----- ----- 0.956 ----- 0.689 RESID 24 (P): ----- -0.185 1.116 0.670 -0.031 ----- RESID 25 (L): -1.377 -0.085 -1.031 0.666 0.400 -0.363 RESID 26 (Q): 0.820 -0.076 1.185 0.278 -0.847 0.227 RESID 27 (R): 0.293 0.033 0.460 1.288 0.825 0.806 RESID 28 (Y): 0.760 0.048 0.631 0.584 1.397 0.067 RESID 29 (A): -0.311 -0.159 -0.672 0.058 -0.151 0.477 RESID 30 (A): -1.638 0.055 1.309 0.224 -0.190 -0.709 RESID 31 (T): 2.949 -0.105 1.037 0.300 0.163 0.226 RESID 32 (I): 0.217 -0.046 1.109 3.047 0.068 0.373 RESID 33 (Q): -0.081 -0.253 -0.755 0.569 0.939 -0.149 RESID 34 (S): -1.214 0.215 -0.330 0.021 0.464 -0.240 RESID 35 (Q): -0.135 -0.039 0.319 0.480 0.657 0.321 RESID 36 (R): -2.304 0.014 0.715 1.233 1.470 0.275 RESID 37 (G): 1.683 ----- -1.286 1.649 ----- 0.433 RESID 38 (D): -0.853 0.674 0.435 -4.769 1.896 -1.073 RESID 39 (Y): 2.983 0.049 -0.210 -0.959 -0.057 0.199 RESID 40 (N): 0.334 -0.113 1.347 1.410 2.585 -0.109 RESID 41 (G): -0.187 ----- -0.359 0.917 ----- -0.128 RESID 42 (K): 0.383 0.221 0.502 -1.097 0.824 1.075 RESID 43 (V): -0.045 0.237 0.350 -0.181 2.127 0.377 RESID 44 (L): -5.135 -0.188 -0.678 0.684 3.441 -0.691 RESID 45 (S): -0.510 0.127 0.326 1.028 1.239 -0.207 RESID 46 (I): -2.751 0.063 -0.187 0.860 0.811 -0.447 RESID 47 (R): 0.353 0.045 0.511 -0.221 1.217 0.946 RESID 48 (Q): 1.644 -0.185 1.879 1.523 0.423 0.488 RESID 49 (D): -4.781 -0.003 0.938 -0.335 -0.209 0.274 RESID 50 (D): -1.760 0.060 -0.441 0.683 0.385 -0.062 RESID 51 (L): -2.628 -0.038 0.091 0.257 -0.556 -0.023 RESID 52 (R): -0.961 -0.043 -0.076 1.589 0.366 -0.442 RESID 53 (T): 0.905 -0.010 -0.003 0.681 0.171 0.377 RESID 54 (L): 0.629 0.390 -0.650 0.026 1.831 0.597 RESID 55 (A): 2.531 -0.103 0.051 1.337 -0.940 0.258 RESID 56 (V): -0.557 0.187 1.961 -0.010 -0.053 0.252 RESID 57 (I): 2.165 0.048 1.023 1.276 0.878 0.582 RESID 58 (Y): 3.194 -0.506 -0.570 4.808 1.204 1.100 RESID 59 (D): 1.521 0.087 0.079 -0.459 -0.095 0.322 RESID 60 (Q): -3.517 0.128 0.945 -0.815 1.902 0.252 RESID 61 (S): -3.461 0.143 ----- 1.136 -1.107 -0.307 RESID 62 (P): ----- -0.127 0.853 1.274 0.028 ----- RESID 63 (S): 0.111 0.741 -0.359 ----- -0.351 0.910 RESID 64 (V): 2.822 -0.137 0.869 0.819 0.500 0.034 RESID 65 (L): 0.578 -0.025 0.123 -1.334 0.236 -0.196 RESID 66 (T): 0.179 -0.472 -0.998 1.581 -0.560 -0.189 RESID 67 (E): -2.539 -0.036 0.336 -0.291 -0.344 -0.290 RESID 68 (Q): 1.746 0.147 -0.529 0.376 0.691 -0.347 RESID 69 (L): -1.686 -0.342 1.148 0.452 -0.275 0.548 RESID 70 (I): 2.211 0.210 2.361 0.457 0.547 0.353 RESID 71 (S): 5.267 0.040 1.398 1.183 -0.086 0.608 RESID 72 (W): 0.114 0.136 0.046 -0.891 2.091 0.475 RESID 73 (G): 0.881 ----- 0.028 -0.132 ----- 0.847 RESID 74 (V): 2.697 -0.249 -0.104 1.401 -0.036 -0.532 RESID 75 (L): -2.476 0.038 0.122 -1.167 1.016 -0.450 RESID 76 (D): -0.507 -0.194 -0.770 1.483 -0.486 -0.452 RESID 77 (A): -2.453 -0.060 -0.003 0.170 0.001 0.015 RESID 78 (D): -0.640 0.083 -2.890 -0.141 0.000 0.024 RESID 79 (A): -1.276 -0.039 -0.606 -0.259 1.410 0.722 RESID 80 (R): -1.467 -0.091 -0.260 0.446 0.225 0.191 RESID 81 (R): 0.069 0.008 -0.436 -0.273 0.174 0.022 RESID 82 (A): -0.725 0.033 -0.360 -1.077 0.401 0.068 RESID 83 (V): -3.979 -0.009 0.879 0.465 2.542 0.084 RESID 84 (A): -0.814 -0.342 1.137 1.915 -1.506 0.301 RESID 85 (S): -1.211 -0.160 ----- -1.052 0.537 0.166 RESID 86 (H): ----- 0.022 -0.158 1.108 -1.744 ----- RESID 87 (D): 1.286 -0.061 -0.410 -1.426 0.461 -0.703 RESID 88 (E): 3.456 -0.176 -0.336 -0.115 0.000 -0.171 DATA CS_STAT_INFO N RMS: 2.045 ppm Count: 79 Average Difference: 0.315 +/- 2.034 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 88 Average Difference: -0.001 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.889 ppm Count: 80 Average Difference: -0.181 +/- 0.876 ppm DATA CS_STAT_INFO CA RMS: 1.166 ppm Count: 83 Average Difference: -0.373 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 1.042 ppm Count: 80 Average Difference: -0.400 +/- 0.968 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 79 Average Difference: -0.096 +/- 0.464 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 5 (P): HA 4.401 4.401 4.436 -0.035 RESID 5 (P): C 176.334 176.334 175.751 0.583 RESID 5 (P): CA 62.783 62.783 62.577 0.206 RESID 5 (P): CB 32.354 32.354 31.592 0.762 RESID 6 (K): N 121.980 121.980 121.114 0.866 RESID 6 (K): HA 4.374 4.374 4.569 -0.195 RESID 6 (K): C 175.715 175.715 176.423 -0.708 RESID 6 (K): CA 56.172 56.172 53.228 2.944 RESID 6 (K): CB 33.270 33.270 34.118 -0.848 RESID 6 (K): H 8.546 8.546 7.789 0.757 RESID 7 (L): N 125.018 125.018 124.282 0.736 RESID 7 (L): HA 4.523 4.523 4.505 0.018 RESID 7 (L): C 174.994 174.994 176.084 -1.090 RESID 7 (L): CA 54.050 54.050 54.270 -0.220 RESID 7 (L): CB 43.171 43.171 39.778 3.393 RESID 7 (L): H 8.620 8.620 8.507 0.113 RESID 8 (V): N 121.522 121.522 126.695 -5.173 RESID 8 (V): HA 4.547 4.547 4.703 -0.156 RESID 8 (V): C 175.042 175.042 175.244 -0.202 RESID 8 (V): CA 61.206 61.206 62.384 -1.178 RESID 8 (V): CB 34.596 34.596 31.990 2.606 RESID 8 (V): H 8.084 8.084 8.053 0.031 RESID 9 (L): N 126.312 126.312 128.522 -2.210 RESID 9 (L): HA 4.940 4.940 5.240 -0.300 RESID 9 (L): C 175.831 175.831 175.569 0.262 RESID 9 (L): CA 53.546 53.546 52.902 0.644 RESID 9 (L): CB 44.233 44.233 44.452 -0.218 RESID 9 (L): H 9.137 9.137 9.171 -0.034 RESID 10 (D): N 123.236 123.236 123.958 -0.722 RESID 10 (D): HA 4.848 4.848 4.749 0.099 RESID 10 (D): C 176.685 176.685 176.877 -0.192 RESID 10 (D): CA 53.593 53.593 54.142 -0.548 RESID 10 (D): CB 40.820 40.820 42.114 -1.294 RESID 10 (D): H 9.002 9.002 8.344 0.658 RESID 11 (L): N 124.059 124.059 126.101 -2.042 RESID 11 (L): HA 4.066 4.066 4.131 -0.065 RESID 11 (L): C 180.169 180.169 178.813 1.356 RESID 11 (L): CA 57.013 57.013 57.205 -0.192 RESID 11 (L): CB 40.850 40.850 42.072 -1.222 RESID 11 (L): H 8.273 8.273 8.919 -0.646 RESID 12 (E): N 121.967 121.967 119.285 2.682 RESID 12 (E): HA 4.174 4.174 4.061 0.113 RESID 12 (E): C 179.719 179.719 178.760 0.959 RESID 12 (E): CA 59.628 59.628 59.047 0.581 RESID 12 (E): CB 29.560 29.560 29.453 0.107 RESID 12 (E): H 8.273 8.273 7.769 0.504 RESID 13 (R): N 119.595 119.595 119.697 -0.102 RESID 13 (R): HA 4.172 4.172 4.172 -0.000 RESID 13 (R): C 179.909 179.909 179.509 0.400 RESID 13 (R): CA 57.311 57.311 57.424 -0.113 RESID 13 (R): CB 29.555 29.555 29.764 -0.208 RESID 13 (R): H 8.081 8.081 9.152 -1.071 RESID 14 (L): N 120.325 120.325 120.219 0.106 RESID 14 (L): HA 3.947 3.947 4.069 -0.122 RESID 14 (L): C 177.166 177.166 176.654 0.512 RESID 14 (L): CA 57.574 57.574 57.098 0.476 RESID 14 (L): CB 41.798 41.798 41.955 -0.157 RESID 14 (L): H 8.205 8.205 7.822 0.384 RESID 15 (A): N 117.835 117.835 115.975 1.860 RESID 15 (A): HA 4.125 4.125 4.254 -0.129 RESID 15 (A): C 178.500 178.500 177.729 0.771 RESID 15 (A): CA 54.320 54.320 53.002 1.317 RESID 15 (A): CB 18.712 18.712 19.101 -0.389 RESID 15 (A): H 7.265 7.265 7.315 -0.050 RESID 16 (T): N 105.967 105.967 112.267 -6.300 RESID 16 (T): HA 4.378 4.378 4.285 0.093 RESID 16 (T): C 174.639 174.639 174.780 -0.141 RESID 16 (T): CA 61.642 61.642 62.791 -1.149 RESID 16 (T): CB 69.957 69.957 69.734 0.223 RESID 16 (T): H 7.530 7.530 7.509 0.021 RESID 17 (V): N 126.962 126.962 123.530 3.432 RESID 17 (V): HA 3.985 3.985 4.257 -0.272 RESID 17 (V): CA 60.535 60.535 58.408 2.127 RESID 17 (V): CB 32.388 32.388 32.824 -0.436 RESID 17 (V): H 7.208 7.208 7.216 -0.008 RESID 18 (P): HA 4.268 4.268 4.203 0.065 RESID 18 (P): C 178.094 178.094 177.460 0.634 RESID 18 (P): CA 63.848 63.848 63.949 -0.101 RESID 18 (P): CB 32.711 32.711 31.496 1.215 RESID 19 (A): N 128.383 128.383 128.213 0.170 RESID 19 (A): HA 3.944 3.944 3.884 0.060 RESID 19 (A): C 180.008 180.008 178.522 1.486 RESID 19 (A): CA 55.317 55.317 54.510 0.807 RESID 19 (A): CB 18.914 18.914 18.806 0.108 RESID 19 (A): H 8.872 8.872 8.602 0.270 RESID 20 (E): N 118.522 118.522 116.686 1.836 RESID 20 (E): HA 4.114 4.114 4.128 -0.014 RESID 20 (E): C 177.573 177.573 177.234 0.339 RESID 20 (E): CA 59.636 59.636 58.032 1.603 RESID 20 (E): CB 28.838 28.838 28.705 0.133 RESID 20 (E): H 9.459 9.459 8.720 0.739 RESID 21 (K): N 115.147 115.147 118.162 -3.015 RESID 21 (K): HA 4.652 4.652 4.345 0.307 RESID 21 (K): C 177.045 177.045 177.310 -0.265 RESID 21 (K): CA 56.987 56.987 57.130 -0.143 RESID 21 (K): CB 33.952 33.952 33.888 0.064 RESID 21 (K): H 7.441 7.441 7.614 -0.173 RESID 22 (A): N 119.898 119.898 120.174 -0.276 RESID 22 (A): HA 4.144 4.144 4.388 -0.244 RESID 22 (A): C 177.520 177.520 179.019 -1.499 RESID 22 (A): CA 53.181 53.181 52.441 0.740 RESID 22 (A): CB 20.231 20.231 18.862 1.369 RESID 22 (A): H 8.096 8.096 8.209 -0.113 RESID 23 (G): N 107.148 107.148 109.160 -2.012 RESID 23 (G): CA 49.012 49.012 48.307 0.705 RESID 23 (G): H 8.484 8.484 8.180 0.304 RESID 24 (P): HA 4.174 4.174 4.285 -0.111 RESID 24 (P): C 179.318 179.318 178.569 0.749 RESID 24 (P): CA 65.953 65.953 65.636 0.317 RESID 24 (P): CB 31.371 31.371 31.374 -0.003 RESID 25 (L): N 118.416 118.416 119.308 -0.892 RESID 25 (L): HA 4.356 4.356 4.434 -0.078 RESID 25 (L): C 177.871 177.871 179.080 -1.209 RESID 25 (L): CA 57.935 57.935 57.386 0.548 RESID 25 (L): CB 42.350 42.350 41.806 0.544 RESID 25 (L): H 7.394 7.394 7.704 -0.310 RESID 26 (Q): N 119.819 119.819 118.739 1.080 RESID 26 (Q): HA 3.894 3.894 3.921 -0.027 RESID 26 (Q): C 179.865 179.865 178.813 1.052 RESID 26 (Q): CA 59.771 59.771 59.640 0.131 RESID 26 (Q): CB 27.554 27.554 28.371 -0.817 RESID 26 (Q): H 8.885 8.885 8.544 0.341 RESID 27 (R): N 119.761 119.761 119.698 0.063 RESID 27 (R): HA 4.141 4.141 4.109 0.032 RESID 27 (R): C 178.950 178.950 178.893 0.057 RESID 27 (R): CA 59.636 59.636 59.443 0.193 RESID 27 (R): CB 30.416 30.416 30.264 0.152 RESID 27 (R): H 8.694 8.694 8.270 0.424 RESID 28 (Y): N 122.540 122.540 121.986 0.554 RESID 28 (Y): HA 4.171 4.171 4.071 0.100 RESID 28 (Y): C 177.843 177.843 177.110 0.733 RESID 28 (Y): CA 62.278 62.278 61.562 0.716 RESID 28 (Y): CB 39.713 39.713 38.343 1.370 RESID 28 (Y): H 8.211 8.211 8.564 -0.353 RESID 29 (A): N 120.477 120.477 120.748 -0.271 RESID 29 (A): HA 3.762 3.762 3.836 -0.074 RESID 29 (A): C 178.739 178.739 179.271 -0.532 RESID 29 (A): CA 55.185 55.185 55.359 -0.174 RESID 29 (A): CB 17.929 17.929 17.858 0.071 RESID 29 (A): H 9.065 9.065 8.744 0.321 RESID 30 (A): N 118.596 118.596 120.616 -2.020 RESID 30 (A): HA 4.287 4.287 4.078 0.209 RESID 30 (A): C 180.895 180.895 179.623 1.272 RESID 30 (A): CA 55.076 55.076 54.874 0.202 RESID 30 (A): CB 18.086 18.086 18.360 -0.274 RESID 30 (A): H 7.741 7.741 7.765 -0.024 RESID 31 (T): N 116.024 116.024 117.011 -0.987 RESID 31 (T): HA 3.995 3.995 3.971 0.024 RESID 31 (T): C 176.687 176.687 176.558 0.129 RESID 31 (T): CA 66.452 66.452 67.546 -1.093 RESID 31 (T): CB 68.867 68.867 68.463 0.404 RESID 31 (T): H 7.914 7.914 8.129 -0.215 RESID 32 (I): N 121.094 121.094 121.454 -0.360 RESID 32 (I): HA 3.815 3.815 3.625 0.190 RESID 32 (I): C 178.583 178.583 177.839 0.744 RESID 32 (I): CA 64.153 64.153 63.759 0.394 RESID 32 (I): CB 36.940 36.940 36.543 0.397 RESID 32 (I): H 7.846 7.846 8.349 -0.503 RESID 33 (Q): N 119.832 119.832 119.567 0.265 RESID 33 (Q): HA 3.839 3.839 3.999 -0.160 RESID 33 (Q): C 178.264 178.264 178.938 -0.674 RESID 33 (Q): CA 59.858 59.858 59.655 0.203 RESID 33 (Q): CB 29.365 29.365 28.529 0.836 RESID 33 (Q): H 8.374 8.374 8.412 -0.038 RESID 34 (S): N 112.726 112.726 116.580 -3.854 RESID 34 (S): HA 4.333 4.333 4.161 0.172 RESID 34 (S): C 176.817 176.817 176.817 0.000 RESID 34 (S): CA 60.915 60.915 62.097 -1.182 RESID 34 (S): CB 63.235 63.235 62.871 0.364 RESID 34 (S): H 7.816 7.816 8.209 -0.393 RESID 35 (Q): N 120.724 120.724 120.390 0.334 RESID 35 (Q): HA 4.194 4.194 4.058 0.136 RESID 35 (Q): C 177.930 177.930 178.362 -0.432 RESID 35 (Q): CA 58.109 58.109 58.371 -0.262 RESID 35 (Q): CB 29.188 29.188 28.767 0.421 RESID 35 (Q): H 8.034 8.034 8.069 -0.035 RESID 36 (R): N 116.267 116.267 116.896 -0.629 RESID 36 (R): HA 4.398 4.398 4.318 0.080 RESID 36 (R): C 177.013 177.013 176.697 0.316 RESID 36 (R): CA 56.424 56.424 56.426 -0.002 RESID 36 (R): CB 31.418 31.418 30.643 0.775 RESID 36 (R): H 8.091 8.091 8.245 -0.154 RESID 37 (G): N 109.299 109.299 108.423 0.876 RESID 37 (G): C 173.661 173.661 173.988 -0.327 RESID 37 (G): CA 46.270 46.270 45.052 1.218 RESID 37 (G): H 7.972 7.972 7.657 0.315 RESID 38 (D): N 119.246 119.246 119.823 -0.577 RESID 38 (D): HA 4.715 4.715 4.864 -0.149 RESID 38 (D): C 175.405 175.405 174.065 1.340 RESID 38 (D): CA 53.171 53.171 53.498 -0.327 RESID 38 (D): CB 41.640 41.640 43.078 -1.438 RESID 38 (D): H 7.838 7.838 8.195 -0.357 RESID 39 (Y): N 121.210 121.210 127.780 -6.570 RESID 39 (Y): HA 4.527 4.527 4.774 -0.247 RESID 39 (Y): C 176.937 176.937 174.761 2.176 RESID 39 (Y): CA 58.128 58.128 57.653 0.475 RESID 39 (Y): CB 38.588 38.588 38.165 0.423 RESID 39 (Y): H 8.202 8.202 8.700 -0.498 RESID 40 (N): N 120.622 120.622 125.564 -4.942 RESID 40 (N): HA 4.619 4.619 4.420 0.199 RESID 40 (N): C 175.853 175.853 176.086 -0.233 RESID 40 (N): CA 54.383 54.383 54.520 -0.137 RESID 40 (N): CB 39.506 39.506 39.829 -0.323 RESID 40 (N): H 8.393 8.393 8.042 0.351 RESID 41 (G): N 107.971 107.971 107.957 0.014 RESID 41 (G): C 173.926 173.926 174.633 -0.707 RESID 41 (G): CA 45.930 45.930 45.859 0.071 RESID 41 (G): H 8.103 8.103 8.405 -0.302 RESID 42 (K): N 119.472 119.472 120.096 -0.624 RESID 42 (K): HA 4.489 4.489 4.339 0.150 RESID 42 (K): C 176.201 176.201 176.389 -0.188 RESID 42 (K): CA 57.709 57.709 57.465 0.244 RESID 42 (K): CB 34.345 34.345 33.779 0.566 RESID 42 (K): H 8.652 8.652 7.878 0.774 RESID 43 (V): N 112.852 112.852 112.886 -0.034 RESID 43 (V): HA 5.330 5.330 5.210 0.120 RESID 43 (V): C 174.906 174.906 174.081 0.825 RESID 43 (V): CA 59.264 59.264 59.355 -0.091 RESID 43 (V): CB 35.953 35.953 35.489 0.464 RESID 43 (V): H 7.840 7.840 8.627 -0.787 RESID 44 (L): N 123.642 123.642 119.165 4.477 RESID 44 (L): HA 4.789 4.789 4.812 -0.023 RESID 44 (L): C 175.260 175.260 174.706 0.554 RESID 44 (L): CA 53.876 53.876 53.802 0.074 RESID 44 (L): CB 47.498 47.498 46.098 1.400 RESID 44 (L): H 8.610 8.610 8.917 -0.307 RESID 45 (S): N 124.267 124.267 120.580 3.687 RESID 45 (S): HA 5.052 5.052 5.597 -0.545 RESID 45 (S): C 174.246 174.246 173.520 0.726 RESID 45 (S): CA 58.852 58.852 57.258 1.594 RESID 45 (S): CB 63.509 63.509 64.366 -0.857 RESID 45 (S): H 9.111 9.111 8.405 0.706 RESID 46 (I): N 118.924 118.924 121.098 -2.174 RESID 46 (I): HA 4.780 4.780 4.697 0.083 RESID 46 (I): C 174.199 174.199 174.354 -0.155 RESID 46 (I): CA 59.602 59.602 58.596 1.006 RESID 46 (I): CB 41.595 41.595 40.080 1.515 RESID 46 (I): H 8.542 8.542 8.827 -0.285 RESID 47 (R): N 119.572 119.572 120.452 -0.880 RESID 47 (R): HA 4.865 4.865 4.582 0.283 RESID 47 (R): C 178.511 178.511 178.193 0.318 RESID 47 (R): CA 54.508 54.508 55.613 -1.105 RESID 47 (R): CB 33.318 33.318 31.293 2.025 RESID 47 (R): H 9.488 9.488 8.475 1.013 RESID 48 (Q): N 122.809 122.809 120.418 2.391 RESID 48 (Q): HA 3.818 3.818 3.996 -0.178 RESID 48 (Q): C 178.972 178.972 177.753 1.219 RESID 48 (Q): CA 60.527 60.527 59.813 0.714 RESID 48 (Q): CB 28.284 28.284 28.479 -0.195 RESID 48 (Q): H 9.350 9.350 8.985 0.365 RESID 49 (D): N 115.682 115.682 118.187 -2.505 RESID 49 (D): HA 4.360 4.360 4.391 -0.031 RESID 49 (D): C 178.758 178.758 178.037 0.721 RESID 49 (D): CA 57.357 57.357 57.499 -0.142 RESID 49 (D): CB 40.483 40.483 39.976 0.507 RESID 49 (D): H 8.855 8.855 8.713 0.142 RESID 50 (D): N 117.926 117.926 119.940 -2.014 RESID 50 (D): HA 4.612 4.612 4.467 0.145 RESID 50 (D): C 177.865 177.865 178.235 -0.370 RESID 50 (D): CA 58.075 58.075 56.504 1.571 RESID 50 (D): CB 41.639 41.639 41.173 0.466 RESID 50 (D): H 7.519 7.519 7.580 -0.061 RESID 51 (L): N 118.893 118.893 120.933 -2.040 RESID 51 (L): HA 3.912 3.912 4.026 -0.114 RESID 51 (L): C 178.254 178.254 178.184 0.070 RESID 51 (L): CA 58.129 58.129 57.570 0.559 RESID 51 (L): CB 41.397 41.397 41.956 -0.559 RESID 51 (L): H 7.444 7.444 7.739 -0.295 RESID 52 (R): N 117.366 117.366 117.381 -0.015 RESID 52 (R): HA 3.910 3.910 3.973 -0.063 RESID 52 (R): C 178.886 178.886 178.551 0.335 RESID 52 (R): CA 60.285 60.285 59.486 0.799 RESID 52 (R): CB 29.818 29.818 29.768 0.050 RESID 52 (R): H 7.757 7.757 7.608 0.149 RESID 53 (T): N 118.266 118.266 117.456 0.810 RESID 53 (T): HA 3.924 3.924 3.940 -0.016 RESID 53 (T): C 176.626 176.626 176.222 0.404 RESID 53 (T): CA 67.001 67.001 65.944 1.057 RESID 53 (T): CB 68.759 68.759 68.534 0.225 RESID 53 (T): H 7.973 7.973 7.553 0.420 RESID 54 (L): N 122.030 122.030 121.182 0.848 RESID 54 (L): HA 3.809 3.809 3.481 0.328 RESID 54 (L): C 177.755 177.755 178.022 -0.267 RESID 54 (L): CA 57.823 57.823 57.828 -0.004 RESID 54 (L): CB 43.089 43.089 40.881 2.208 RESID 54 (L): H 8.355 8.355 7.395 0.960 RESID 55 (A): N 122.634 122.634 120.004 2.630 RESID 55 (A): HA 3.892 3.892 4.003 -0.111 RESID 55 (A): C 179.192 179.192 179.209 -0.017 RESID 55 (A): CA 56.505 56.505 54.940 1.565 RESID 55 (A): CB 17.164 17.164 18.149 -0.985 RESID 55 (A): H 8.195 8.195 7.602 0.593 RESID 56 (V): N 118.079 118.079 118.192 -0.113 RESID 56 (V): HA 3.861 3.861 3.670 0.191 RESID 56 (V): C 180.389 180.389 177.644 2.745 RESID 56 (V): CA 66.587 66.587 65.448 1.139 RESID 56 (V): CB 31.693 31.693 31.862 -0.169 RESID 56 (V): H 7.402 7.402 7.335 0.067 RESID 57 (I): N 122.536 122.536 119.803 2.733 RESID 57 (I): HA 3.604 3.604 3.602 0.002 RESID 57 (I): C 177.942 177.942 177.295 0.647 RESID 57 (I): CA 65.843 65.843 64.490 1.353 RESID 57 (I): CB 38.386 38.386 37.905 0.481 RESID 57 (I): H 7.893 7.893 7.444 0.449 RESID 58 (Y): N 117.060 117.060 116.354 0.706 RESID 58 (Y): HA 4.131 4.131 4.502 -0.371 RESID 58 (Y): C 174.728 174.728 175.603 -0.875 RESID 58 (Y): CA 60.764 60.764 56.132 4.632 RESID 58 (Y): CB 39.027 39.027 38.030 0.997 RESID 58 (Y): H 8.319 8.319 7.497 0.822 RESID 59 (D): N 122.545 122.545 118.515 4.030 RESID 59 (D): HA 4.350 4.350 4.350 0.000 RESID 59 (D): C 174.853 174.853 175.059 -0.206 RESID 59 (D): CA 55.113 55.113 55.466 -0.353 RESID 59 (D): CB 39.812 39.812 39.493 0.319 RESID 59 (D): H 8.177 8.177 8.144 0.033 RESID 60 (Q): N 116.007 116.007 118.803 -2.796 RESID 60 (Q): HA 4.730 4.730 4.676 0.054 RESID 60 (Q): C 174.853 174.853 174.239 0.614 RESID 60 (Q): CA 53.513 53.513 54.229 -0.716 RESID 60 (Q): CB 34.384 34.384 33.220 1.164 RESID 60 (Q): H 8.424 8.424 8.394 0.030 RESID 61 (S): N 116.009 116.009 114.807 1.202 RESID 61 (S): HA 4.783 4.783 4.819 -0.036 RESID 61 (S): CA 56.443 56.443 55.481 0.962 RESID 61 (S): CB 62.811 62.811 63.802 -0.991 RESID 61 (S): H 8.424 8.424 8.381 0.043 RESID 62 (P): HA 4.036 4.036 4.185 -0.149 RESID 62 (P): C 179.161 179.161 178.458 0.703 RESID 62 (P): CA 66.496 66.496 65.770 0.726 RESID 62 (P): CB 31.780 31.780 31.655 0.125 RESID 63 (S): N 114.103 114.103 112.764 1.339 RESID 63 (S): HA 4.838 4.838 4.149 0.689 RESID 63 (S): C 176.141 176.141 176.161 -0.020 RESID 63 (S): CB 62.293 62.293 62.888 -0.595 RESID 63 (S): H 8.596 8.596 8.231 0.365 RESID 64 (V): N 125.461 125.461 121.853 3.608 RESID 64 (V): HA 3.561 3.561 3.874 -0.313 RESID 64 (V): C 178.754 178.754 177.180 1.574 RESID 64 (V): CA 66.432 66.432 64.644 1.788 RESID 64 (V): CB 32.017 32.017 31.330 0.687 RESID 64 (V): H 7.381 7.381 7.326 0.055 RESID 65 (L): N 121.843 121.843 122.338 -0.495 RESID 65 (L): HA 3.899 3.899 4.116 -0.217 RESID 65 (L): C 178.836 178.836 178.830 0.006 RESID 65 (L): CA 57.312 57.312 58.396 -1.084 RESID 65 (L): CB 41.255 41.255 40.844 0.411 RESID 65 (L): H 8.437 8.437 8.531 -0.094 RESID 66 (T): N 115.794 115.794 115.309 0.485 RESID 66 (T): HA 3.321 3.321 3.890 -0.569 RESID 66 (T): C 175.591 175.591 176.820 -1.229 RESID 66 (T): CA 69.056 69.056 66.953 2.103 RESID 66 (T): CB 67.992 67.992 68.146 -0.154 RESID 66 (T): H 8.079 8.079 8.309 -0.230 RESID 67 (E): N 118.543 118.543 121.129 -2.586 RESID 67 (E): HA 3.841 3.841 3.854 -0.013 RESID 67 (E): C 179.342 179.342 179.127 0.215 RESID 67 (E): CA 59.225 59.225 59.767 -0.542 RESID 67 (E): CB 28.921 28.921 28.817 0.104 RESID 67 (E): H 7.594 7.594 7.844 -0.250 RESID 68 (Q): N 120.882 120.882 118.892 1.990 RESID 68 (Q): HA 3.700 3.700 3.604 0.096 RESID 68 (Q): C 177.403 177.403 177.906 -0.503 RESID 68 (Q): CA 58.394 58.394 57.794 0.600 RESID 68 (Q): CB 28.374 28.374 27.881 0.493 RESID 68 (Q): H 7.847 7.847 7.664 0.183 RESID 69 (L): N 118.421 118.421 119.723 -1.302 RESID 69 (L): HA 3.473 3.473 3.746 -0.273 RESID 69 (L): C 180.177 180.177 179.487 0.690 RESID 69 (L): CA 58.413 58.413 57.654 0.759 RESID 69 (L): CB 40.971 40.971 41.142 -0.170 RESID 69 (L): H 7.986 7.986 7.610 0.376 RESID 70 (I): N 121.346 121.346 119.301 2.045 RESID 70 (I): HA 4.160 4.160 3.916 0.244 RESID 70 (I): C 180.910 180.910 178.343 2.567 RESID 70 (I): CA 65.050 65.050 64.548 0.502 RESID 70 (I): CB 38.345 38.345 37.986 0.359 RESID 70 (I): H 8.262 8.262 8.358 -0.096 RESID 71 (S): N 120.236 120.236 115.343 4.893 RESID 71 (S): HA 4.273 4.273 4.194 0.079 RESID 71 (S): C 177.045 177.045 175.789 1.256 RESID 71 (S): CA 62.544 62.544 61.611 0.933 RESID 71 (S): CB 62.839 62.839 62.925 -0.086 RESID 71 (S): H 8.388 8.388 7.829 0.559 RESID 72 (W): N 119.364 119.364 119.700 -0.336 RESID 72 (W): HA 4.926 4.926 4.726 0.200 RESID 72 (W): C 176.839 176.839 176.974 -0.135 RESID 72 (W): CA 55.764 55.764 56.994 -1.230 RESID 72 (W): CB 31.264 31.264 28.770 2.494 RESID 72 (W): H 8.066 8.066 7.869 0.197 RESID 73 (G): N 106.514 106.514 106.414 0.100 RESID 73 (G): C 174.697 174.697 175.063 -0.366 RESID 73 (G): CA 45.403 45.403 46.100 -0.697 RESID 73 (G): H 8.242 8.242 7.899 0.343 RESID 74 (V): N 114.793 114.793 113.493 1.300 RESID 74 (V): HA 4.197 4.197 4.383 -0.186 RESID 74 (V): C 174.015 174.015 174.983 -0.968 RESID 74 (V): CA 63.113 63.113 63.332 -0.219 RESID 74 (V): CB 32.849 32.849 32.619 0.230 RESID 74 (V): H 7.834 7.834 7.661 0.173 RESID 75 (L): N 118.357 118.357 121.323 -2.966 RESID 75 (L): HA 4.911 4.911 5.252 -0.341 RESID 75 (L): C 175.022 175.022 175.852 -0.830 RESID 75 (L): CA 52.632 52.632 52.872 -0.240 RESID 75 (L): CB 47.158 47.158 45.193 1.965 RESID 75 (L): H 6.898 6.898 7.579 -0.681 RESID 76 (D): N 122.400 122.400 124.068 -1.668 RESID 76 (D): HA 4.603 4.603 4.652 -0.049 RESID 76 (D): C 176.384 176.384 176.288 0.096 RESID 76 (D): CA 54.383 54.383 54.138 0.245 RESID 76 (D): CB 43.227 43.227 43.684 -0.456 RESID 76 (D): H 8.412 8.412 8.630 -0.218 RESID 77 (A): N 123.828 123.828 126.894 -3.066 RESID 77 (A): HA 4.054 4.054 4.110 -0.056 RESID 77 (A): C 179.068 179.068 178.055 1.013 RESID 77 (A): CA 54.731 54.731 54.265 0.466 RESID 77 (A): CB 18.749 18.749 19.048 -0.299 RESID 77 (A): H 8.601 8.601 8.524 0.077 RESID 78 (D): N 118.882 118.882 117.918 0.964 RESID 78 (D): HA 4.513 4.513 4.588 -0.075 RESID 78 (D): C 174.868 174.868 177.921 -3.053 RESID 78 (D): CA 56.278 56.278 56.065 0.213 RESID 78 (D): CB 40.908 40.908 41.355 -0.447 RESID 78 (D): H 8.791 8.791 8.654 0.137 RESID 79 (A): N 121.027 121.027 122.303 -1.276 RESID 79 (A): HA 4.001 4.001 4.041 -0.040 RESID 79 (A): C 178.803 178.803 179.225 -0.422 RESID 79 (A): CA 54.391 54.391 55.068 -0.677 RESID 79 (A): CB 19.920 19.920 18.352 1.569 RESID 79 (A): H 8.287 8.287 7.939 0.348 RESID 80 (R): N 115.805 115.805 115.924 -0.119 RESID 80 (R): HA 3.924 3.924 4.045 -0.121 RESID 80 (R): C 178.254 178.254 177.887 0.367 RESID 80 (R): CA 59.229 59.229 58.390 0.839 RESID 80 (R): CB 30.257 30.257 29.424 0.833 RESID 80 (R): H 7.689 7.689 8.133 -0.444 RESID 81 (R): N 117.554 117.554 119.414 -1.860 RESID 81 (R): HA 4.206 4.206 4.114 0.092 RESID 81 (R): C 177.214 177.214 177.710 -0.496 RESID 81 (R): CA 57.693 57.693 58.727 -1.034 RESID 81 (R): CB 30.242 30.242 29.849 0.393 RESID 81 (R): H 7.782 7.782 8.248 -0.466 RESID 82 (A): N 121.590 121.590 119.123 2.467 RESID 82 (A): HA 4.279 4.279 4.380 -0.101 RESID 82 (A): C 177.798 177.798 178.467 -0.669 RESID 82 (A): CA 53.255 53.255 53.160 0.095 RESID 82 (A): CB 19.563 19.563 19.095 0.468 RESID 82 (A): H 7.875 7.875 7.406 0.469 RESID 83 (V): N 114.483 114.483 118.913 -4.430 RESID 83 (V): HA 4.141 4.141 3.897 0.244 RESID 83 (V): C 175.572 175.572 176.971 -1.399 RESID 83 (V): CA 62.041 62.041 64.733 -2.692 RESID 83 (V): CB 32.781 32.781 32.403 0.378 RESID 83 (V): H 7.503 7.503 7.509 -0.006 RESID 84 (A): N 125.870 125.870 120.515 5.355 RESID 84 (A): HA 4.321 4.321 4.354 -0.033 RESID 84 (A): C 177.696 177.696 177.369 0.327 RESID 84 (A): CA 52.771 52.771 52.179 0.592 RESID 84 (A): CB 19.512 19.512 17.641 1.871 RESID 84 (A): H 7.876 7.876 7.994 -0.118 RESID 85 (S): N 114.965 114.965 114.216 0.749 RESID 85 (S): HA 4.396 4.396 4.398 -0.002 RESID 85 (S): CA 58.393 58.393 59.304 -0.911 RESID 85 (S): CB 63.915 63.915 63.751 0.164 RESID 85 (S): H 8.521 8.521 7.685 0.836 RESID 86 (H): HA 4.666 4.666 4.764 -0.098 RESID 86 (H): C 174.868 174.868 174.386 0.482 RESID 86 (H): CA 56.321 56.321 55.526 0.795 RESID 86 (H): CB 30.312 30.312 32.437 -2.125 RESID 87 (D): N 121.205 121.205 125.036 -3.831 RESID 87 (D): HA 4.603 4.603 4.572 0.031 RESID 87 (D): C 175.917 175.917 177.329 -1.412 RESID 87 (D): CA 54.577 54.577 55.525 -0.948 RESID 87 (D): CB 41.256 41.256 41.722 -0.466 RESID 87 (D): H 8.326 8.326 8.887 -0.561 RESID 88 (E): N 121.167 121.167 116.919 4.248 RESID 88 (E): HA 4.317 4.317 4.045 0.272 RESID 88 (E): C 175.455 175.455 176.036 -0.581 RESID 88 (E): CA 56.372 56.372 58.270 -1.897 RESID 88 (E): CB 30.373 30.373 29.118 1.255 RESID 88 (E): H 8.352 8.352 8.755 -0.403 N HA C CA CB H RESID 6 (K): 0.866 -0.195 -0.708 2.944 -0.848 0.757 RESID 7 (L): 0.736 0.018 -1.090 -0.220 3.393 0.113 RESID 8 (V): -5.173 -0.156 -0.202 -1.178 2.606 0.031 RESID 9 (L): -2.210 -0.300 0.262 0.644 -0.218 -0.034 RESID 10 (D): -0.722 0.099 -0.192 -0.548 -1.294 0.658 RESID 11 (L): -2.042 -0.065 1.356 -0.192 -1.222 -0.646 RESID 12 (E): 2.682 0.113 0.959 0.581 0.107 0.504 RESID 13 (R): -0.102 -0.000 0.400 -0.113 -0.208 -1.071 RESID 14 (L): 0.106 -0.122 0.512 0.476 -0.157 0.384 RESID 15 (A): 1.860 -0.129 0.771 1.317 -0.389 -0.050 RESID 16 (T): -6.300 0.093 -0.141 -1.149 0.223 0.021 RESID 17 (V): 3.432 -0.272 ----- 2.127 -0.436 -0.008 RESID 18 (P): ----- 0.065 0.634 -0.101 1.215 ----- RESID 19 (A): 0.170 0.060 1.486 0.807 0.108 0.270 RESID 20 (E): 1.836 -0.014 0.339 1.603 0.133 0.739 RESID 21 (K): -3.015 0.307 -0.265 -0.143 0.064 -0.173 RESID 22 (A): -0.276 -0.244 -1.499 0.740 1.369 -0.113 RESID 23 (G): -2.012 ----- ----- 0.705 ----- 0.304 RESID 24 (P): ----- -0.111 0.749 0.317 -0.003 ----- RESID 25 (L): -0.892 -0.078 -1.209 0.548 0.544 -0.310 RESID 26 (Q): 1.080 -0.027 1.052 0.131 -0.817 0.341 RESID 27 (R): 0.063 0.032 0.057 0.193 0.152 0.424 RESID 28 (Y): 0.554 0.100 0.733 0.716 1.370 -0.353 RESID 29 (A): -0.271 -0.074 -0.532 -0.174 0.071 0.321 RESID 30 (A): -2.020 0.209 1.272 0.202 -0.274 -0.024 RESID 31 (T): -0.987 0.024 0.129 -1.093 0.404 -0.215 RESID 32 (I): -0.360 0.190 0.744 0.394 0.397 -0.503 RESID 33 (Q): 0.265 -0.160 -0.674 0.203 0.836 -0.038 RESID 34 (S): -3.854 0.172 0.000 -1.182 0.364 -0.393 RESID 35 (Q): 0.334 0.136 -0.432 -0.262 0.421 -0.035 RESID 36 (R): -0.629 0.080 0.316 -0.002 0.775 -0.154 RESID 37 (G): 0.876 ----- -0.327 1.218 ----- 0.315 RESID 38 (D): -0.577 -0.149 1.340 -0.327 -1.438 -0.357 RESID 39 (Y): -6.570 -0.247 2.176 0.475 0.423 -0.498 RESID 40 (N): -4.942 0.199 -0.233 -0.137 -0.323 0.351 RESID 41 (G): 0.014 ----- -0.707 0.071 ----- -0.302 RESID 42 (K): -0.624 0.150 -0.188 0.244 0.566 0.774 RESID 43 (V): -0.034 0.120 0.825 -0.091 0.464 -0.787 RESID 44 (L): 4.477 -0.023 0.554 0.074 1.400 -0.307 RESID 45 (S): 3.687 -0.545 0.726 1.594 -0.857 0.706 RESID 46 (I): -2.174 0.083 -0.155 1.006 1.515 -0.285 RESID 47 (R): -0.880 0.283 0.318 -1.105 2.025 1.013 RESID 48 (Q): 2.391 -0.178 1.219 0.714 -0.195 0.365 RESID 49 (D): -2.505 -0.031 0.721 -0.142 0.507 0.142 RESID 50 (D): -2.014 0.145 -0.370 1.571 0.466 -0.061 RESID 51 (L): -2.040 -0.114 0.070 0.559 -0.559 -0.295 RESID 52 (R): -0.015 -0.063 0.335 0.799 0.050 0.149 RESID 53 (T): 0.810 -0.016 0.404 1.057 0.225 0.420 RESID 54 (L): 0.848 0.328 -0.267 -0.004 2.208 0.960 RESID 55 (A): 2.630 -0.111 -0.017 1.565 -0.985 0.593 RESID 56 (V): -0.113 0.191 2.745 1.139 -0.169 0.067 RESID 57 (I): 2.733 0.002 0.647 1.353 0.481 0.449 RESID 58 (Y): 0.706 -0.371 -0.875 4.632 0.997 0.822 RESID 59 (D): 4.030 0.000 -0.206 -0.353 0.319 0.033 RESID 60 (Q): -2.796 0.054 0.614 -0.716 1.164 0.030 RESID 61 (S): 1.202 -0.036 ----- 0.962 -0.991 0.043 RESID 62 (P): ----- -0.149 0.703 0.726 0.125 ----- RESID 63 (S): 1.339 0.689 -0.020 ----- -0.595 0.365 RESID 64 (V): 3.608 -0.313 1.574 1.788 0.687 0.055 RESID 65 (L): -0.495 -0.217 0.006 -1.084 0.411 -0.094 RESID 66 (T): 0.485 -0.569 -1.229 2.103 -0.154 -0.230 RESID 67 (E): -2.586 -0.013 0.215 -0.542 0.104 -0.250 RESID 68 (Q): 1.990 0.096 -0.503 0.600 0.493 0.183 RESID 69 (L): -1.302 -0.273 0.690 0.759 -0.170 0.376 RESID 70 (I): 2.045 0.244 2.567 0.502 0.359 -0.096 RESID 71 (S): 4.893 0.079 1.256 0.933 -0.086 0.559 RESID 72 (W): -0.336 0.200 -0.135 -1.230 2.494 0.197 RESID 73 (G): 0.100 ----- -0.366 -0.697 ----- 0.343 RESID 74 (V): 1.300 -0.186 -0.968 -0.219 0.230 0.173 RESID 75 (L): -2.966 -0.341 -0.830 -0.240 1.965 -0.681 RESID 76 (D): -1.668 -0.049 0.096 0.245 -0.456 -0.218 RESID 77 (A): -3.066 -0.056 1.013 0.466 -0.299 0.077 RESID 78 (D): 0.964 -0.075 -3.053 0.213 -0.447 0.137 RESID 79 (A): -1.276 -0.040 -0.422 -0.677 1.569 0.348 RESID 80 (R): -0.119 -0.121 0.367 0.839 0.833 -0.444 RESID 81 (R): -1.860 0.092 -0.496 -1.034 0.393 -0.466 RESID 82 (A): 2.467 -0.101 -0.669 0.095 0.468 0.469 RESID 83 (V): -4.430 0.244 -1.399 -2.692 0.378 -0.006 RESID 84 (A): 5.355 -0.033 0.327 0.592 1.871 -0.118 RESID 85 (S): 0.749 -0.002 ----- -0.911 0.164 0.836 RESID 86 (H): ----- -0.098 0.482 0.795 -2.125 ----- RESID 87 (D): -3.831 0.031 -1.412 -0.948 -0.466 -0.561 RESID 88 (E): 4.248 0.272 -0.581 -1.897 1.255 -0.403 DATA CS_STAT_INFO N RMS: 2.470 ppm Count: 79 Average Difference: 0.154 +/- 2.481 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 88 Average Difference: -0.024 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.933 ppm Count: 80 Average Difference: -0.150 +/- 0.926 ppm DATA CS_STAT_INFO CA RMS: 1.084 ppm Count: 83 Average Difference: -0.279 +/- 1.054 ppm DATA CS_STAT_INFO CB RMS: 0.997 ppm Count: 80 Average Difference: -0.322 +/- 0.950 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 79 Average Difference: -0.071 +/- 0.425 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 5 (P): HA 4.401 4.401 4.597 -0.196 RESID 5 (P): C 176.334 176.334 176.297 0.037 RESID 5 (P): CA 62.783 62.783 63.024 -0.241 RESID 5 (P): CB 32.354 32.354 32.044 0.310 RESID 6 (K): N 121.980 121.980 123.364 -1.384 RESID 6 (K): HA 4.374 4.374 4.357 0.017 RESID 6 (K): C 175.715 175.715 176.110 -0.395 RESID 6 (K): CA 56.172 56.172 55.527 0.645 RESID 6 (K): CB 33.270 33.270 33.506 -0.236 RESID 6 (K): H 8.546 8.546 8.304 0.242 RESID 7 (L): N 125.018 125.018 126.195 -1.177 RESID 7 (L): HA 4.523 4.523 4.486 0.037 RESID 7 (L): C 174.994 174.994 175.023 -0.029 RESID 7 (L): CA 54.050 54.050 53.479 0.571 RESID 7 (L): CB 43.171 43.171 40.513 2.658 RESID 7 (L): H 8.620 8.620 8.687 -0.067 RESID 8 (V): N 121.522 121.522 124.927 -3.405 RESID 8 (V): HA 4.547 4.547 4.579 -0.032 RESID 8 (V): C 175.042 175.042 175.584 -0.542 RESID 8 (V): CA 61.206 61.206 60.577 0.629 RESID 8 (V): CB 34.596 34.596 31.925 2.671 RESID 8 (V): H 8.084 8.084 8.038 0.046 RESID 9 (L): N 126.312 126.312 130.281 -3.969 RESID 9 (L): HA 4.940 4.940 4.503 0.437 RESID 9 (L): C 175.831 175.831 175.196 0.635 RESID 9 (L): CA 53.546 53.546 53.613 -0.067 RESID 9 (L): CB 44.233 44.233 43.224 1.008 RESID 9 (L): H 9.137 9.137 9.133 0.004 RESID 10 (D): N 123.236 123.236 127.975 -4.739 RESID 10 (D): HA 4.848 4.848 4.609 0.239 RESID 10 (D): C 176.685 176.685 176.622 0.063 RESID 10 (D): CA 53.593 53.593 54.500 -0.907 RESID 10 (D): CB 40.820 40.820 41.132 -0.312 RESID 10 (D): H 9.002 9.002 8.687 0.315 RESID 11 (L): N 124.059 124.059 126.263 -2.204 RESID 11 (L): HA 4.066 4.066 4.090 -0.024 RESID 11 (L): C 180.169 180.169 178.618 1.551 RESID 11 (L): CA 57.013 57.013 57.264 -0.251 RESID 11 (L): CB 40.850 40.850 42.078 -1.228 RESID 11 (L): H 8.273 8.273 8.340 -0.067 RESID 12 (E): N 121.967 121.967 119.844 2.123 RESID 12 (E): HA 4.174 4.174 3.930 0.244 RESID 12 (E): C 179.719 179.719 178.619 1.100 RESID 12 (E): CA 59.628 59.628 59.610 0.018 RESID 12 (E): CB 29.560 29.560 29.571 -0.011 RESID 12 (E): H 8.273 8.273 7.786 0.487 RESID 13 (R): N 119.595 119.595 119.451 0.144 RESID 13 (R): HA 4.172 4.172 4.166 0.006 RESID 13 (R): C 179.909 179.909 179.217 0.692 RESID 13 (R): CA 57.311 57.311 57.918 -0.607 RESID 13 (R): CB 29.555 29.555 29.790 -0.235 RESID 13 (R): H 8.081 8.081 8.948 -0.867 RESID 14 (L): N 120.325 120.325 120.852 -0.527 RESID 14 (L): HA 3.947 3.947 4.200 -0.253 RESID 14 (L): C 177.166 177.166 178.658 -1.492 RESID 14 (L): CA 57.574 57.574 57.649 -0.075 RESID 14 (L): CB 41.798 41.798 41.085 0.713 RESID 14 (L): H 8.205 8.205 8.080 0.125 RESID 15 (A): N 117.835 117.835 119.051 -1.216 RESID 15 (A): HA 4.125 4.125 4.206 -0.081 RESID 15 (A): C 178.500 178.500 178.104 0.396 RESID 15 (A): CA 54.320 54.320 53.813 0.507 RESID 15 (A): CB 18.712 18.712 18.859 -0.147 RESID 15 (A): H 7.265 7.265 7.801 -0.536 RESID 16 (T): N 105.967 105.967 112.400 -6.433 RESID 16 (T): HA 4.378 4.378 4.391 -0.013 RESID 16 (T): C 174.639 174.639 174.531 0.108 RESID 16 (T): CA 61.642 61.642 62.514 -0.872 RESID 16 (T): CB 69.957 69.957 69.678 0.279 RESID 16 (T): H 7.530 7.530 7.572 -0.042 RESID 17 (V): N 126.962 126.962 124.224 2.738 RESID 17 (V): HA 3.985 3.985 4.013 -0.028 RESID 17 (V): CA 60.535 60.535 59.451 1.084 RESID 17 (V): CB 32.388 32.388 31.989 0.399 RESID 17 (V): H 7.208 7.208 7.367 -0.159 RESID 18 (P): HA 4.268 4.268 4.222 0.046 RESID 18 (P): C 178.094 178.094 177.131 0.963 RESID 18 (P): CA 63.848 63.848 63.270 0.578 RESID 18 (P): CB 32.711 32.711 32.255 0.456 RESID 19 (A): N 128.383 128.383 129.119 -0.736 RESID 19 (A): HA 3.944 3.944 3.981 -0.037 RESID 19 (A): C 180.008 180.008 179.760 0.248 RESID 19 (A): CA 55.317 55.317 54.475 0.842 RESID 19 (A): CB 18.914 18.914 18.729 0.185 RESID 19 (A): H 8.872 8.872 8.602 0.270 RESID 20 (E): N 118.522 118.522 118.014 0.508 RESID 20 (E): HA 4.114 4.114 4.035 0.079 RESID 20 (E): C 177.573 177.573 177.767 -0.194 RESID 20 (E): CA 59.636 59.636 58.757 0.879 RESID 20 (E): CB 28.838 28.838 29.343 -0.505 RESID 20 (E): H 9.459 9.459 8.825 0.634 RESID 21 (K): N 115.147 115.147 116.054 -0.907 RESID 21 (K): HA 4.652 4.652 4.342 0.310 RESID 21 (K): C 177.045 177.045 177.142 -0.097 RESID 21 (K): CA 56.987 56.987 56.792 0.195 RESID 21 (K): CB 33.952 33.952 33.697 0.255 RESID 21 (K): H 7.441 7.441 7.689 -0.248 RESID 22 (A): N 119.898 119.898 121.625 -1.727 RESID 22 (A): HA 4.144 4.144 4.294 -0.150 RESID 22 (A): C 177.520 177.520 178.598 -1.078 RESID 22 (A): CA 53.181 53.181 53.329 -0.148 RESID 22 (A): CB 20.231 20.231 18.696 1.535 RESID 22 (A): H 8.096 8.096 8.053 0.043 RESID 23 (G): N 107.148 107.148 108.388 -1.240 RESID 23 (G): CA 49.012 49.012 48.104 0.908 RESID 23 (G): H 8.484 8.484 8.244 0.240 RESID 24 (P): HA 4.174 4.174 4.464 -0.290 RESID 24 (P): C 179.318 179.318 178.040 1.278 RESID 24 (P): CA 65.953 65.953 64.981 0.972 RESID 24 (P): CB 31.371 31.371 31.468 -0.097 RESID 25 (L): N 118.416 118.416 120.405 -1.989 RESID 25 (L): HA 4.356 4.356 4.351 0.005 RESID 25 (L): C 177.871 177.871 178.706 -0.835 RESID 25 (L): CA 57.935 57.935 57.546 0.389 RESID 25 (L): CB 42.350 42.350 41.819 0.531 RESID 25 (L): H 7.394 7.394 7.919 -0.525 RESID 26 (Q): N 119.819 119.819 118.532 1.287 RESID 26 (Q): HA 3.894 3.894 4.044 -0.150 RESID 26 (Q): C 179.865 179.865 178.770 1.095 RESID 26 (Q): CA 59.771 59.771 59.389 0.383 RESID 26 (Q): CB 27.554 27.554 28.465 -0.911 RESID 26 (Q): H 8.885 8.885 8.657 0.228 RESID 27 (R): N 119.761 119.761 119.661 0.100 RESID 27 (R): HA 4.141 4.141 4.114 0.027 RESID 27 (R): C 178.950 178.950 178.553 0.397 RESID 27 (R): CA 59.636 59.636 58.739 0.898 RESID 27 (R): CB 30.416 30.416 29.719 0.697 RESID 27 (R): H 8.694 8.694 8.029 0.665 RESID 28 (Y): N 122.540 122.540 121.626 0.914 RESID 28 (Y): HA 4.171 4.171 4.047 0.124 RESID 28 (Y): C 177.843 177.843 177.224 0.619 RESID 28 (Y): CA 62.278 62.278 61.971 0.307 RESID 28 (Y): CB 39.713 39.713 38.195 1.518 RESID 28 (Y): H 8.211 8.211 8.453 -0.242 RESID 29 (A): N 120.477 120.477 120.647 -0.170 RESID 29 (A): HA 3.762 3.762 3.826 -0.064 RESID 29 (A): C 178.739 178.739 179.573 -0.834 RESID 29 (A): CA 55.185 55.185 55.327 -0.142 RESID 29 (A): CB 17.929 17.929 17.910 0.019 RESID 29 (A): H 9.065 9.065 8.508 0.557 RESID 30 (A): N 118.596 118.596 120.097 -1.501 RESID 30 (A): HA 4.287 4.287 4.250 0.037 RESID 30 (A): C 180.895 180.895 179.886 1.009 RESID 30 (A): CA 55.076 55.076 55.282 -0.206 RESID 30 (A): CB 18.086 18.086 18.498 -0.412 RESID 30 (A): H 7.741 7.741 8.546 -0.805 RESID 31 (T): N 116.024 116.024 117.102 -1.078 RESID 31 (T): HA 3.995 3.995 4.008 -0.013 RESID 31 (T): C 176.687 176.687 176.552 0.135 RESID 31 (T): CA 66.452 66.452 67.594 -1.141 RESID 31 (T): CB 68.867 68.867 68.448 0.419 RESID 31 (T): H 7.914 7.914 8.060 -0.146 RESID 32 (I): N 121.094 121.094 121.453 -0.359 RESID 32 (I): HA 3.815 3.815 3.580 0.235 RESID 32 (I): C 178.583 178.583 177.844 0.739 RESID 32 (I): CA 64.153 64.153 64.146 0.007 RESID 32 (I): CB 36.940 36.940 36.537 0.403 RESID 32 (I): H 7.846 7.846 8.601 -0.755 RESID 33 (Q): N 119.832 119.832 119.131 0.701 RESID 33 (Q): HA 3.839 3.839 4.045 -0.206 RESID 33 (Q): C 178.264 178.264 179.123 -0.859 RESID 33 (Q): CA 59.858 59.858 59.066 0.791 RESID 33 (Q): CB 29.365 29.365 28.578 0.787 RESID 33 (Q): H 8.374 8.374 8.101 0.273 RESID 34 (S): N 112.726 112.726 115.796 -3.070 RESID 34 (S): HA 4.333 4.333 4.235 0.098 RESID 34 (S): C 176.817 176.817 176.638 0.179 RESID 34 (S): CA 60.915 60.915 61.828 -0.913 RESID 34 (S): CB 63.235 63.235 62.803 0.432 RESID 34 (S): H 7.816 7.816 8.213 -0.397 RESID 35 (Q): N 120.724 120.724 119.662 1.062 RESID 35 (Q): HA 4.194 4.194 4.131 0.063 RESID 35 (Q): C 177.930 177.930 178.172 -0.242 RESID 35 (Q): CA 58.109 58.109 57.896 0.213 RESID 35 (Q): CB 29.188 29.188 28.582 0.606 RESID 35 (Q): H 8.034 8.034 7.951 0.083 RESID 36 (R): N 116.267 116.267 116.809 -0.542 RESID 36 (R): HA 4.398 4.398 4.275 0.123 RESID 36 (R): C 177.013 177.013 178.269 -1.256 RESID 36 (R): CA 56.424 56.424 56.461 -0.037 RESID 36 (R): CB 31.418 31.418 30.842 0.576 RESID 36 (R): H 8.091 8.091 8.366 -0.275 RESID 37 (G): N 109.299 109.299 107.928 1.371 RESID 37 (G): C 173.661 173.661 173.411 0.250 RESID 37 (G): CA 46.270 46.270 45.536 0.734 RESID 37 (G): H 7.972 7.972 8.218 -0.246 RESID 38 (D): N 119.246 119.246 122.368 -3.122 RESID 38 (D): HA 4.715 4.715 4.573 0.142 RESID 38 (D): C 175.405 175.405 175.150 0.255 RESID 38 (D): CA 53.171 53.171 53.243 -0.072 RESID 38 (D): CB 41.640 41.640 39.659 1.981 RESID 38 (D): H 7.838 7.838 7.609 0.229 RESID 39 (Y): N 121.210 121.210 126.941 -5.731 RESID 39 (Y): HA 4.527 4.527 4.617 -0.090 RESID 39 (Y): C 176.937 176.937 174.899 2.038 RESID 39 (Y): CA 58.128 58.128 58.371 -0.243 RESID 39 (Y): CB 38.588 38.588 38.958 -0.370 RESID 39 (Y): H 8.202 8.202 7.992 0.210 RESID 40 (N): N 120.622 120.622 125.151 -4.529 RESID 40 (N): HA 4.619 4.619 4.556 0.063 RESID 40 (N): C 175.853 175.853 177.030 -1.177 RESID 40 (N): CA 54.383 54.383 54.325 0.058 RESID 40 (N): CB 39.506 39.506 39.866 -0.360 RESID 40 (N): H 8.393 8.393 8.970 -0.577 RESID 41 (G): N 107.971 107.971 108.554 -0.583 RESID 41 (G): C 173.926 173.926 174.917 -0.991 RESID 41 (G): CA 45.930 45.930 46.070 -0.140 RESID 41 (G): H 8.103 8.103 7.739 0.364 RESID 42 (K): N 119.472 119.472 122.418 -2.946 RESID 42 (K): HA 4.489 4.489 4.213 0.276 RESID 42 (K): C 176.201 176.201 175.868 0.333 RESID 42 (K): CA 57.709 57.709 58.536 -0.827 RESID 42 (K): CB 34.345 34.345 33.581 0.764 RESID 42 (K): H 8.652 8.652 8.001 0.651 RESID 43 (V): N 112.852 112.852 109.182 3.670 RESID 43 (V): HA 5.330 5.330 5.121 0.209 RESID 43 (V): C 174.906 174.906 173.780 1.126 RESID 43 (V): CA 59.264 59.264 59.086 0.178 RESID 43 (V): CB 35.953 35.953 35.912 0.041 RESID 43 (V): H 7.840 7.840 7.397 0.443 RESID 44 (L): N 123.642 123.642 119.283 4.359 RESID 44 (L): HA 4.789 4.789 4.765 0.024 RESID 44 (L): C 175.260 175.260 174.538 0.722 RESID 44 (L): CA 53.876 53.876 54.546 -0.670 RESID 44 (L): CB 47.498 47.498 46.007 1.491 RESID 44 (L): H 8.610 8.610 8.466 0.144 RESID 45 (S): N 124.267 124.267 122.076 2.191 RESID 45 (S): HA 5.052 5.052 5.399 -0.347 RESID 45 (S): C 174.246 174.246 174.929 -0.683 RESID 45 (S): CA 58.852 58.852 56.923 1.929 RESID 45 (S): CB 63.509 63.509 62.847 0.662 RESID 45 (S): H 9.111 9.111 8.508 0.603 RESID 46 (I): N 118.924 118.924 123.199 -4.275 RESID 46 (I): HA 4.780 4.780 4.599 0.181 RESID 46 (I): C 174.199 174.199 174.505 -0.306 RESID 46 (I): CA 59.602 59.602 59.129 0.473 RESID 46 (I): CB 41.595 41.595 40.602 0.993 RESID 46 (I): H 8.542 8.542 8.916 -0.374 RESID 47 (R): N 119.572 119.572 120.167 -0.595 RESID 47 (R): HA 4.865 4.865 4.346 0.519 RESID 47 (R): C 178.511 178.511 177.886 0.625 RESID 47 (R): CA 54.508 54.508 55.815 -1.307 RESID 47 (R): CB 33.318 33.318 31.056 2.262 RESID 47 (R): H 9.488 9.488 8.745 0.743 RESID 48 (Q): N 122.809 122.809 119.776 3.033 RESID 48 (Q): HA 3.818 3.818 4.040 -0.222 RESID 48 (Q): C 178.972 178.972 177.990 0.982 RESID 48 (Q): CA 60.527 60.527 59.808 0.719 RESID 48 (Q): CB 28.284 28.284 28.098 0.186 RESID 48 (Q): H 9.350 9.350 8.842 0.508 RESID 49 (D): N 115.682 115.682 119.060 -3.378 RESID 49 (D): HA 4.360 4.360 4.392 -0.032 RESID 49 (D): C 178.758 178.758 178.267 0.491 RESID 49 (D): CA 57.357 57.357 57.544 -0.187 RESID 49 (D): CB 40.483 40.483 40.446 0.037 RESID 49 (D): H 8.855 8.855 8.528 0.327 RESID 50 (D): N 117.926 117.926 119.488 -1.562 RESID 50 (D): HA 4.612 4.612 4.421 0.191 RESID 50 (D): C 177.865 177.865 178.493 -0.628 RESID 50 (D): CA 58.075 58.075 57.238 0.837 RESID 50 (D): CB 41.639 41.639 40.676 0.963 RESID 50 (D): H 7.519 7.519 8.325 -0.806 RESID 51 (L): N 118.893 118.893 121.197 -2.304 RESID 51 (L): HA 3.912 3.912 3.915 -0.003 RESID 51 (L): C 178.254 178.254 178.367 -0.113 RESID 51 (L): CA 58.129 58.129 57.997 0.132 RESID 51 (L): CB 41.397 41.397 41.897 -0.500 RESID 51 (L): H 7.444 7.444 7.896 -0.452 RESID 52 (R): N 117.366 117.366 117.381 -0.015 RESID 52 (R): HA 3.910 3.910 3.950 -0.040 RESID 52 (R): C 178.886 178.886 178.627 0.259 RESID 52 (R): CA 60.285 60.285 59.620 0.665 RESID 52 (R): CB 29.818 29.818 29.945 -0.127 RESID 52 (R): H 7.757 7.757 7.788 -0.031 RESID 53 (T): N 118.266 118.266 117.051 1.215 RESID 53 (T): HA 3.924 3.924 3.989 -0.065 RESID 53 (T): C 176.626 176.626 176.058 0.568 RESID 53 (T): CA 67.001 67.001 66.632 0.369 RESID 53 (T): CB 68.759 68.759 68.321 0.438 RESID 53 (T): H 7.973 7.973 7.591 0.382 RESID 54 (L): N 122.030 122.030 120.981 1.049 RESID 54 (L): HA 3.809 3.809 3.491 0.318 RESID 54 (L): C 177.755 177.755 177.938 -0.183 RESID 54 (L): CA 57.823 57.823 58.158 -0.335 RESID 54 (L): CB 43.089 43.089 40.972 2.117 RESID 54 (L): H 8.355 8.355 7.819 0.536 RESID 55 (A): N 122.634 122.634 120.199 2.435 RESID 55 (A): HA 3.892 3.892 3.961 -0.069 RESID 55 (A): C 179.192 179.192 179.335 -0.143 RESID 55 (A): CA 56.505 56.505 55.147 1.359 RESID 55 (A): CB 17.164 17.164 17.930 -0.766 RESID 55 (A): H 8.195 8.195 7.468 0.727 RESID 56 (V): N 118.079 118.079 118.203 -0.124 RESID 56 (V): HA 3.861 3.861 3.644 0.217 RESID 56 (V): C 180.389 180.389 178.273 2.116 RESID 56 (V): CA 66.587 66.587 65.640 0.947 RESID 56 (V): CB 31.693 31.693 31.680 0.013 RESID 56 (V): H 7.402 7.402 7.068 0.334 RESID 57 (I): N 122.536 122.536 120.301 2.235 RESID 57 (I): HA 3.604 3.604 3.581 0.023 RESID 57 (I): C 177.942 177.942 177.143 0.799 RESID 57 (I): CA 65.843 65.843 64.545 1.298 RESID 57 (I): CB 38.386 38.386 37.701 0.685 RESID 57 (I): H 7.893 7.893 7.341 0.552 RESID 58 (Y): N 117.060 117.060 115.838 1.222 RESID 58 (Y): HA 4.131 4.131 4.595 -0.464 RESID 58 (Y): C 174.728 174.728 175.199 -0.471 RESID 58 (Y): CA 60.764 60.764 55.938 4.825 RESID 58 (Y): CB 39.027 39.027 37.873 1.153 RESID 58 (Y): H 8.319 8.319 7.259 1.060 RESID 59 (D): N 122.545 122.545 119.617 2.928 RESID 59 (D): HA 4.350 4.350 4.292 0.058 RESID 59 (D): C 174.853 174.853 175.024 -0.171 RESID 59 (D): CA 55.113 55.113 55.312 -0.199 RESID 59 (D): CB 39.812 39.812 39.943 -0.131 RESID 59 (D): H 8.177 8.177 7.583 0.594 RESID 60 (Q): N 116.007 116.007 119.024 -3.017 RESID 60 (Q): HA 4.730 4.730 4.659 0.071 RESID 60 (Q): C 174.853 174.853 174.868 -0.015 RESID 60 (Q): CA 53.513 53.513 53.742 -0.229 RESID 60 (Q): CB 34.384 34.384 32.051 2.333 RESID 60 (Q): H 8.424 8.424 8.465 -0.041 RESID 61 (S): N 116.009 116.009 116.989 -0.980 RESID 61 (S): HA 4.783 4.783 4.668 0.115 RESID 61 (S): CA 56.443 56.443 56.387 0.056 RESID 61 (S): CB 62.811 62.811 62.713 0.098 RESID 61 (S): H 8.424 8.424 8.558 -0.134 RESID 62 (P): HA 4.036 4.036 4.088 -0.052 RESID 62 (P): C 179.161 179.161 178.395 0.766 RESID 62 (P): CA 66.496 66.496 65.623 0.873 RESID 62 (P): CB 31.780 31.780 31.782 -0.002 RESID 63 (S): N 114.103 114.103 112.642 1.461 RESID 63 (S): HA 4.838 4.838 4.165 0.673 RESID 63 (S): C 176.141 176.141 176.984 -0.843 RESID 63 (S): CB 62.293 62.293 62.840 -0.547 RESID 63 (S): H 8.596 8.596 8.383 0.213 RESID 64 (V): N 125.461 125.461 121.405 4.056 RESID 64 (V): HA 3.561 3.561 3.757 -0.196 RESID 64 (V): C 178.754 178.754 177.511 1.243 RESID 64 (V): CA 66.432 66.432 65.394 1.038 RESID 64 (V): CB 32.017 32.017 31.556 0.461 RESID 64 (V): H 7.381 7.381 7.740 -0.359 RESID 65 (L): N 121.843 121.843 122.060 -0.217 RESID 65 (L): HA 3.899 3.899 3.974 -0.075 RESID 65 (L): C 178.836 178.836 178.243 0.593 RESID 65 (L): CA 57.312 57.312 58.494 -1.182 RESID 65 (L): CB 41.255 41.255 41.031 0.224 RESID 65 (L): H 8.437 8.437 7.966 0.471 RESID 66 (T): N 115.794 115.794 112.211 3.583 RESID 66 (T): HA 3.321 3.321 3.888 -0.567 RESID 66 (T): C 175.591 175.591 176.679 -1.088 RESID 66 (T): CA 69.056 69.056 66.444 2.612 RESID 66 (T): CB 67.992 67.992 68.164 -0.172 RESID 66 (T): H 8.079 8.079 7.920 0.159 RESID 67 (E): N 118.543 118.543 121.416 -2.873 RESID 67 (E): HA 3.841 3.841 3.933 -0.092 RESID 67 (E): C 179.342 179.342 179.240 0.102 RESID 67 (E): CA 59.225 59.225 59.126 0.099 RESID 67 (E): CB 28.921 28.921 28.408 0.513 RESID 67 (E): H 7.594 7.594 7.507 0.087 RESID 68 (Q): N 120.882 120.882 119.081 1.801 RESID 68 (Q): HA 3.700 3.700 3.713 -0.013 RESID 68 (Q): C 177.403 177.403 177.867 -0.464 RESID 68 (Q): CA 58.394 58.394 58.312 0.082 RESID 68 (Q): CB 28.374 28.374 28.032 0.342 RESID 68 (Q): H 7.847 7.847 8.152 -0.305 RESID 69 (L): N 118.421 118.421 119.012 -0.591 RESID 69 (L): HA 3.473 3.473 3.383 0.090 RESID 69 (L): C 180.177 180.177 178.816 1.361 RESID 69 (L): CA 58.413 58.413 57.332 1.081 RESID 69 (L): CB 40.971 40.971 41.457 -0.486 RESID 69 (L): H 7.986 7.986 7.204 0.782 RESID 70 (I): N 121.346 121.346 120.377 0.969 RESID 70 (I): HA 4.160 4.160 4.009 0.151 RESID 70 (I): C 180.910 180.910 178.486 2.424 RESID 70 (I): CA 65.050 65.050 64.707 0.344 RESID 70 (I): CB 38.345 38.345 37.942 0.403 RESID 70 (I): H 8.262 8.262 8.248 0.014 RESID 71 (S): N 120.236 120.236 115.382 4.854 RESID 71 (S): HA 4.273 4.273 4.231 0.042 RESID 71 (S): C 177.045 177.045 175.936 1.109 RESID 71 (S): CA 62.544 62.544 61.491 1.053 RESID 71 (S): CB 62.839 62.839 62.952 -0.112 RESID 71 (S): H 8.388 8.388 8.194 0.194 RESID 72 (W): N 119.364 119.364 118.462 0.902 RESID 72 (W): HA 4.926 4.926 4.732 0.194 RESID 72 (W): C 176.839 176.839 176.704 0.135 RESID 72 (W): CA 55.764 55.764 55.449 0.315 RESID 72 (W): CB 31.264 31.264 29.491 1.773 RESID 72 (W): H 8.066 8.066 7.687 0.379 RESID 73 (G): N 106.514 106.514 105.752 0.762 RESID 73 (G): C 174.697 174.697 174.710 -0.013 RESID 73 (G): CA 45.403 45.403 45.672 -0.269 RESID 73 (G): H 8.242 8.242 7.765 0.477 RESID 74 (V): N 114.793 114.793 117.688 -2.895 RESID 74 (V): HA 4.197 4.197 4.129 0.068 RESID 74 (V): C 174.015 174.015 175.398 -1.383 RESID 74 (V): CA 63.113 63.113 63.417 -0.304 RESID 74 (V): CB 32.849 32.849 33.033 -0.184 RESID 74 (V): H 7.834 7.834 8.344 -0.510 RESID 75 (L): N 118.357 118.357 119.724 -1.367 RESID 75 (L): HA 4.911 4.911 4.575 0.336 RESID 75 (L): C 175.022 175.022 174.911 0.111 RESID 75 (L): CA 52.632 52.632 53.325 -0.693 RESID 75 (L): CB 47.158 47.158 45.090 2.068 RESID 75 (L): H 6.898 6.898 7.561 -0.663 RESID 76 (D): N 122.400 122.400 121.691 0.709 RESID 76 (D): HA 4.603 4.603 4.743 -0.140 RESID 76 (D): C 176.384 176.384 176.664 -0.280 RESID 76 (D): CA 54.383 54.383 53.152 1.231 RESID 76 (D): CB 43.227 43.227 44.036 -0.809 RESID 76 (D): H 8.412 8.412 8.634 -0.222 RESID 77 (A): N 123.828 123.828 126.290 -2.462 RESID 77 (A): HA 4.054 4.054 4.050 0.004 RESID 77 (A): C 179.068 179.068 178.920 0.148 RESID 77 (A): CA 54.731 54.731 54.425 0.306 RESID 77 (A): CB 18.749 18.749 18.709 0.041 RESID 77 (A): H 8.601 8.601 8.648 -0.047 RESID 78 (D): N 118.882 118.882 119.710 -0.828 RESID 78 (D): HA 4.513 4.513 4.324 0.189 RESID 78 (D): C 174.868 174.868 178.026 -3.158 RESID 78 (D): CA 56.278 56.278 57.166 -0.888 RESID 78 (D): CB 40.908 40.908 40.844 0.064 RESID 78 (D): H 8.791 8.791 8.790 0.001 RESID 79 (A): N 121.027 121.027 121.500 -0.473 RESID 79 (A): HA 4.001 4.001 4.133 -0.132 RESID 79 (A): C 178.803 178.803 179.669 -0.866 RESID 79 (A): CA 54.391 54.391 54.563 -0.172 RESID 79 (A): CB 19.920 19.920 18.457 1.463 RESID 79 (A): H 8.287 8.287 7.648 0.639 RESID 80 (R): N 115.805 115.805 117.303 -1.498 RESID 80 (R): HA 3.924 3.924 3.990 -0.066 RESID 80 (R): C 178.254 178.254 178.086 0.168 RESID 80 (R): CA 59.229 59.229 59.109 0.119 RESID 80 (R): CB 30.257 30.257 29.850 0.407 RESID 80 (R): H 7.689 7.689 7.636 0.053 RESID 81 (R): N 117.554 117.554 118.481 -0.927 RESID 81 (R): HA 4.206 4.206 4.496 -0.290 RESID 81 (R): C 177.214 177.214 177.390 -0.176 RESID 81 (R): CA 57.693 57.693 57.136 0.556 RESID 81 (R): CB 30.242 30.242 29.641 0.601 RESID 81 (R): H 7.782 7.782 7.754 0.028 RESID 82 (A): N 121.590 121.590 118.529 3.061 RESID 82 (A): HA 4.279 4.279 4.299 -0.020 RESID 82 (A): C 177.798 177.798 177.610 0.188 RESID 82 (A): CA 53.255 53.255 53.077 0.178 RESID 82 (A): CB 19.563 19.563 19.053 0.510 RESID 82 (A): H 7.875 7.875 7.643 0.232 RESID 83 (V): N 114.483 114.483 117.390 -2.907 RESID 83 (V): HA 4.141 4.141 4.058 0.083 RESID 83 (V): C 175.572 175.572 175.915 -0.343 RESID 83 (V): CA 62.041 62.041 63.681 -1.641 RESID 83 (V): CB 32.781 32.781 32.802 -0.021 RESID 83 (V): H 7.503 7.503 7.441 0.062 RESID 84 (A): N 125.870 125.870 120.659 5.211 RESID 84 (A): HA 4.321 4.321 4.796 -0.475 RESID 84 (A): C 177.696 177.696 175.678 2.018 RESID 84 (A): CA 52.771 52.771 51.289 1.482 RESID 84 (A): CB 19.512 19.512 20.725 -1.213 RESID 84 (A): H 7.876 7.876 8.044 -0.168 RESID 85 (S): N 114.965 114.965 112.735 2.230 RESID 85 (S): HA 4.396 4.396 4.153 0.243 RESID 85 (S): CA 58.393 58.393 59.391 -0.998 RESID 85 (S): CB 63.915 63.915 60.957 2.958 RESID 85 (S): H 8.521 8.521 8.680 -0.159 RESID 86 (H): HA 4.666 4.666 4.738 -0.072 RESID 86 (H): C 174.868 174.868 174.608 0.260 RESID 86 (H): CA 56.321 56.321 56.470 -0.149 RESID 86 (H): CB 30.312 30.312 30.800 -0.488 RESID 87 (D): N 121.205 121.205 122.762 -1.557 RESID 87 (D): HA 4.603 4.603 4.675 -0.072 RESID 87 (D): C 175.917 175.917 174.585 1.332 RESID 87 (D): CA 54.577 54.577 52.905 1.672 RESID 87 (D): CB 41.256 41.256 42.936 -1.680 RESID 87 (D): H 8.326 8.326 7.750 0.576 RESID 88 (E): N 121.167 121.167 120.939 0.228 RESID 88 (E): HA 4.317 4.317 4.428 -0.111 RESID 88 (E): C 175.455 175.455 175.952 -0.497 RESID 88 (E): CA 56.372 56.372 55.956 0.416 RESID 88 (E): CB 30.373 30.373 29.401 0.972 RESID 88 (E): H 8.352 8.352 8.421 -0.069 N HA C CA CB H RESID 6 (K): -1.384 0.017 -0.395 0.645 -0.236 0.242 RESID 7 (L): -1.177 0.037 -0.029 0.571 2.658 -0.067 RESID 8 (V): -3.405 -0.032 -0.542 0.629 2.671 0.046 RESID 9 (L): -3.969 0.437 0.635 -0.067 1.008 0.004 RESID 10 (D): -4.739 0.239 0.063 -0.907 -0.312 0.315 RESID 11 (L): -2.204 -0.024 1.551 -0.251 -1.228 -0.067 RESID 12 (E): 2.123 0.244 1.100 0.018 -0.011 0.487 RESID 13 (R): 0.144 0.006 0.692 -0.607 -0.235 -0.867 RESID 14 (L): -0.527 -0.253 -1.492 -0.075 0.713 0.125 RESID 15 (A): -1.216 -0.081 0.396 0.507 -0.147 -0.536 RESID 16 (T): -6.433 -0.013 0.108 -0.872 0.279 -0.042 RESID 17 (V): 2.738 -0.028 ----- 1.084 0.399 -0.159 RESID 18 (P): ----- 0.046 0.963 0.578 0.456 ----- RESID 19 (A): -0.736 -0.037 0.248 0.842 0.185 0.270 RESID 20 (E): 0.508 0.079 -0.194 0.879 -0.505 0.634 RESID 21 (K): -0.907 0.310 -0.097 0.195 0.255 -0.248 RESID 22 (A): -1.727 -0.150 -1.078 -0.148 1.535 0.043 RESID 23 (G): -1.240 ----- ----- 0.908 ----- 0.240 RESID 24 (P): ----- -0.290 1.278 0.972 -0.097 ----- RESID 25 (L): -1.989 0.005 -0.835 0.389 0.531 -0.525 RESID 26 (Q): 1.287 -0.150 1.095 0.383 -0.911 0.228 RESID 27 (R): 0.100 0.027 0.397 0.898 0.697 0.665 RESID 28 (Y): 0.914 0.124 0.619 0.307 1.518 -0.242 RESID 29 (A): -0.170 -0.064 -0.834 -0.142 0.019 0.557 RESID 30 (A): -1.501 0.037 1.009 -0.206 -0.412 -0.805 RESID 31 (T): -1.078 -0.013 0.135 -1.141 0.419 -0.146 RESID 32 (I): -0.359 0.235 0.739 0.007 0.403 -0.755 RESID 33 (Q): 0.701 -0.206 -0.859 0.791 0.787 0.273 RESID 34 (S): -3.070 0.098 0.179 -0.913 0.432 -0.397 RESID 35 (Q): 1.062 0.063 -0.242 0.213 0.606 0.083 RESID 36 (R): -0.542 0.123 -1.256 -0.037 0.576 -0.275 RESID 37 (G): 1.371 ----- 0.250 0.734 ----- -0.246 RESID 38 (D): -3.122 0.142 0.255 -0.072 1.981 0.229 RESID 39 (Y): -5.731 -0.090 2.038 -0.243 -0.370 0.210 RESID 40 (N): -4.529 0.063 -1.177 0.058 -0.360 -0.577 RESID 41 (G): -0.583 ----- -0.991 -0.140 ----- 0.364 RESID 42 (K): -2.946 0.276 0.333 -0.827 0.764 0.651 RESID 43 (V): 3.670 0.209 1.126 0.178 0.041 0.443 RESID 44 (L): 4.359 0.024 0.722 -0.670 1.491 0.144 RESID 45 (S): 2.191 -0.347 -0.683 1.929 0.662 0.603 RESID 46 (I): -4.275 0.181 -0.306 0.473 0.993 -0.374 RESID 47 (R): -0.595 0.519 0.625 -1.307 2.262 0.743 RESID 48 (Q): 3.033 -0.222 0.982 0.719 0.186 0.508 RESID 49 (D): -3.378 -0.032 0.491 -0.187 0.037 0.327 RESID 50 (D): -1.562 0.191 -0.628 0.837 0.963 -0.806 RESID 51 (L): -2.304 -0.003 -0.113 0.132 -0.500 -0.452 RESID 52 (R): -0.015 -0.040 0.259 0.665 -0.127 -0.031 RESID 53 (T): 1.215 -0.065 0.568 0.369 0.438 0.382 RESID 54 (L): 1.049 0.318 -0.183 -0.335 2.117 0.536 RESID 55 (A): 2.435 -0.069 -0.143 1.359 -0.766 0.727 RESID 56 (V): -0.124 0.217 2.116 0.947 0.013 0.334 RESID 57 (I): 2.235 0.023 0.799 1.298 0.685 0.552 RESID 58 (Y): 1.222 -0.464 -0.471 4.825 1.153 1.060 RESID 59 (D): 2.928 0.058 -0.171 -0.199 -0.131 0.594 RESID 60 (Q): -3.017 0.071 -0.015 -0.229 2.333 -0.041 RESID 61 (S): -0.980 0.115 ----- 0.056 0.098 -0.134 RESID 62 (P): ----- -0.052 0.766 0.873 -0.002 ----- RESID 63 (S): 1.461 0.673 -0.843 ----- -0.547 0.213 RESID 64 (V): 4.056 -0.196 1.243 1.038 0.461 -0.359 RESID 65 (L): -0.217 -0.075 0.593 -1.182 0.224 0.471 RESID 66 (T): 3.583 -0.567 -1.088 2.612 -0.172 0.159 RESID 67 (E): -2.873 -0.092 0.102 0.099 0.513 0.087 RESID 68 (Q): 1.801 -0.013 -0.464 0.082 0.342 -0.305 RESID 69 (L): -0.591 0.090 1.361 1.081 -0.486 0.782 RESID 70 (I): 0.969 0.151 2.424 0.344 0.403 0.014 RESID 71 (S): 4.854 0.042 1.109 1.053 -0.112 0.194 RESID 72 (W): 0.902 0.194 0.135 0.315 1.773 0.379 RESID 73 (G): 0.762 ----- -0.013 -0.269 ----- 0.477 RESID 74 (V): -2.895 0.068 -1.383 -0.304 -0.184 -0.510 RESID 75 (L): -1.367 0.336 0.111 -0.693 2.068 -0.663 RESID 76 (D): 0.709 -0.140 -0.280 1.231 -0.809 -0.222 RESID 77 (A): -2.462 0.004 0.148 0.306 0.041 -0.047 RESID 78 (D): -0.828 0.189 -3.158 -0.888 0.064 0.001 RESID 79 (A): -0.473 -0.132 -0.866 -0.172 1.463 0.639 RESID 80 (R): -1.498 -0.066 0.168 0.119 0.407 0.053 RESID 81 (R): -0.927 -0.290 -0.176 0.556 0.601 0.028 RESID 82 (A): 3.061 -0.020 0.188 0.178 0.510 0.232 RESID 83 (V): -2.907 0.083 -0.343 -1.641 -0.021 0.062 RESID 84 (A): 5.211 -0.475 2.018 1.482 -1.213 -0.168 RESID 85 (S): 2.230 0.243 ----- -0.998 2.958 -0.159 RESID 86 (H): ----- -0.072 0.260 -0.149 -0.488 ----- RESID 87 (D): -1.557 -0.072 1.332 1.672 -1.680 0.576 RESID 88 (E): 0.228 -0.111 -0.497 0.416 0.972 -0.069 DATA CS_STAT_INFO N RMS: 2.452 ppm Count: 79 Average Difference: 0.317 +/- 2.447 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 88 Average Difference: -0.054 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.921 ppm Count: 80 Average Difference: -0.149 +/- 0.915 ppm DATA CS_STAT_INFO CA RMS: 0.947 ppm Count: 83 Average Difference: -0.274 +/- 0.912 ppm DATA CS_STAT_INFO CB RMS: 1.004 ppm Count: 80 Average Difference: -0.418 +/- 0.918 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 79 Average Difference: -0.085 +/- 0.420 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 5 (P): HA 4.401 4.401 4.492 -0.091 RESID 5 (P): C 176.334 176.334 175.813 0.521 RESID 5 (P): CA 62.783 62.783 62.600 0.183 RESID 5 (P): CB 32.354 32.354 32.399 -0.045 RESID 6 (K): N 121.980 121.980 119.928 2.052 RESID 6 (K): HA 4.374 4.374 4.431 -0.057 RESID 6 (K): C 175.715 175.715 175.874 -0.159 RESID 6 (K): CA 56.172 56.172 55.127 1.044 RESID 6 (K): CB 33.270 33.270 34.528 -1.258 RESID 6 (K): H 8.546 8.546 8.030 0.516 RESID 7 (L): N 125.018 125.018 125.830 -0.812 RESID 7 (L): HA 4.523 4.523 4.566 -0.043 RESID 7 (L): C 174.994 174.994 175.455 -0.461 RESID 7 (L): CA 54.050 54.050 53.997 0.053 RESID 7 (L): CB 43.171 43.171 42.923 0.248 RESID 7 (L): H 8.620 8.620 8.942 -0.322 RESID 8 (V): N 121.522 121.522 125.344 -3.822 RESID 8 (V): HA 4.547 4.547 4.549 -0.002 RESID 8 (V): C 175.042 175.042 174.873 0.169 RESID 8 (V): CA 61.206 61.206 61.187 0.019 RESID 8 (V): CB 34.596 34.596 31.733 2.863 RESID 8 (V): H 8.084 8.084 8.725 -0.641 RESID 9 (L): N 126.312 126.312 129.978 -3.666 RESID 9 (L): HA 4.940 4.940 5.074 -0.134 RESID 9 (L): C 175.831 175.831 174.619 1.212 RESID 9 (L): CA 53.546 53.546 53.233 0.314 RESID 9 (L): CB 44.233 44.233 44.829 -0.596 RESID 9 (L): H 9.137 9.137 9.245 -0.108 RESID 10 (D): N 123.236 123.236 127.690 -4.454 RESID 10 (D): HA 4.848 4.848 5.079 -0.231 RESID 10 (D): C 176.685 176.685 176.864 -0.179 RESID 10 (D): CA 53.593 53.593 53.809 -0.216 RESID 10 (D): CB 40.820 40.820 42.304 -1.484 RESID 10 (D): H 9.002 9.002 9.085 -0.083 RESID 11 (L): N 124.059 124.059 126.091 -2.032 RESID 11 (L): HA 4.066 4.066 4.181 -0.115 RESID 11 (L): C 180.169 180.169 178.552 1.617 RESID 11 (L): CA 57.013 57.013 56.821 0.192 RESID 11 (L): CB 40.850 40.850 42.078 -1.228 RESID 11 (L): H 8.273 8.273 9.092 -0.819 RESID 12 (E): N 121.967 121.967 119.718 2.249 RESID 12 (E): HA 4.174 4.174 4.064 0.110 RESID 12 (E): C 179.719 179.719 178.698 1.021 RESID 12 (E): CA 59.628 59.628 59.279 0.349 RESID 12 (E): CB 29.560 29.560 29.618 -0.058 RESID 12 (E): H 8.273 8.273 8.144 0.129 RESID 13 (R): N 119.595 119.595 120.546 -0.951 RESID 13 (R): HA 4.172 4.172 4.131 0.041 RESID 13 (R): C 179.909 179.909 179.262 0.647 RESID 13 (R): CA 57.311 57.311 58.376 -1.065 RESID 13 (R): CB 29.555 29.555 29.917 -0.362 RESID 13 (R): H 8.081 8.081 9.188 -1.107 RESID 14 (L): N 120.325 120.325 120.104 0.221 RESID 14 (L): HA 3.947 3.947 4.152 -0.205 RESID 14 (L): C 177.166 177.166 178.194 -1.028 RESID 14 (L): CA 57.574 57.574 57.423 0.151 RESID 14 (L): CB 41.798 41.798 41.814 -0.016 RESID 14 (L): H 8.205 8.205 7.798 0.407 RESID 15 (A): N 117.835 117.835 118.564 -0.729 RESID 15 (A): HA 4.125 4.125 4.230 -0.105 RESID 15 (A): C 178.500 178.500 178.053 0.447 RESID 15 (A): CA 54.320 54.320 53.795 0.525 RESID 15 (A): CB 18.712 18.712 18.645 0.067 RESID 15 (A): H 7.265 7.265 7.390 -0.125 RESID 16 (T): N 105.967 105.967 112.435 -6.468 RESID 16 (T): HA 4.378 4.378 4.351 0.027 RESID 16 (T): C 174.639 174.639 174.359 0.280 RESID 16 (T): CA 61.642 61.642 62.705 -1.063 RESID 16 (T): CB 69.957 69.957 69.285 0.672 RESID 16 (T): H 7.530 7.530 7.584 -0.054 RESID 17 (V): N 126.962 126.962 124.392 2.570 RESID 17 (V): HA 3.985 3.985 4.221 -0.236 RESID 17 (V): CA 60.535 60.535 59.257 1.278 RESID 17 (V): CB 32.388 32.388 31.991 0.397 RESID 17 (V): H 7.208 7.208 7.242 -0.034 RESID 18 (P): HA 4.268 4.268 4.186 0.082 RESID 18 (P): C 178.094 178.094 177.356 0.738 RESID 18 (P): CA 63.848 63.848 63.467 0.381 RESID 18 (P): CB 32.711 32.711 32.347 0.364 RESID 19 (A): N 128.383 128.383 127.587 0.796 RESID 19 (A): HA 3.944 3.944 3.929 0.015 RESID 19 (A): C 180.008 180.008 179.591 0.417 RESID 19 (A): CA 55.317 55.317 54.529 0.788 RESID 19 (A): CB 18.914 18.914 18.803 0.111 RESID 19 (A): H 8.872 8.872 8.578 0.294 RESID 20 (E): N 118.522 118.522 117.803 0.719 RESID 20 (E): HA 4.114 4.114 4.064 0.050 RESID 20 (E): C 177.573 177.573 177.833 -0.260 RESID 20 (E): CA 59.636 59.636 58.637 0.999 RESID 20 (E): CB 28.838 28.838 29.372 -0.534 RESID 20 (E): H 9.459 9.459 8.546 0.913 RESID 21 (K): N 115.147 115.147 116.930 -1.783 RESID 21 (K): HA 4.652 4.652 4.210 0.442 RESID 21 (K): C 177.045 177.045 177.763 -0.718 RESID 21 (K): CA 56.987 56.987 57.414 -0.427 RESID 21 (K): CB 33.952 33.952 33.182 0.770 RESID 21 (K): H 7.441 7.441 7.623 -0.182 RESID 22 (A): N 119.898 119.898 120.268 -0.370 RESID 22 (A): HA 4.144 4.144 4.259 -0.115 RESID 22 (A): C 177.520 177.520 179.013 -1.493 RESID 22 (A): CA 53.181 53.181 52.732 0.449 RESID 22 (A): CB 20.231 20.231 18.462 1.768 RESID 22 (A): H 8.096 8.096 8.175 -0.079 RESID 23 (G): N 107.148 107.148 108.877 -1.729 RESID 23 (G): CA 49.012 49.012 47.901 1.111 RESID 23 (G): H 8.484 8.484 8.058 0.426 RESID 24 (P): HA 4.174 4.174 4.400 -0.226 RESID 24 (P): C 179.318 179.318 178.164 1.154 RESID 24 (P): CA 65.953 65.953 65.173 0.780 RESID 24 (P): CB 31.371 31.371 31.307 0.064 RESID 25 (L): N 118.416 118.416 120.654 -2.238 RESID 25 (L): HA 4.356 4.356 4.587 -0.231 RESID 25 (L): C 177.871 177.871 179.034 -1.163 RESID 25 (L): CA 57.935 57.935 57.132 0.803 RESID 25 (L): CB 42.350 42.350 41.537 0.813 RESID 25 (L): H 7.394 7.394 7.680 -0.286 RESID 26 (Q): N 119.819 119.819 118.500 1.319 RESID 26 (Q): HA 3.894 3.894 3.957 -0.063 RESID 26 (Q): C 179.865 179.865 178.689 1.176 RESID 26 (Q): CA 59.771 59.771 59.598 0.173 RESID 26 (Q): CB 27.554 27.554 28.432 -0.878 RESID 26 (Q): H 8.885 8.885 8.642 0.243 RESID 27 (R): N 119.761 119.761 120.205 -0.444 RESID 27 (R): HA 4.141 4.141 4.037 0.104 RESID 27 (R): C 178.950 178.950 179.021 -0.071 RESID 27 (R): CA 59.636 59.636 59.724 -0.088 RESID 27 (R): CB 30.416 30.416 30.279 0.137 RESID 27 (R): H 8.694 8.694 7.967 0.727 RESID 28 (Y): N 122.540 122.540 120.769 1.771 RESID 28 (Y): HA 4.171 4.171 4.357 -0.186 RESID 28 (Y): C 177.843 177.843 177.146 0.697 RESID 28 (Y): CA 62.278 62.278 60.867 1.411 RESID 28 (Y): CB 39.713 39.713 38.787 0.926 RESID 28 (Y): H 8.211 8.211 8.384 -0.173 RESID 29 (A): N 120.477 120.477 121.973 -1.496 RESID 29 (A): HA 3.762 3.762 3.906 -0.144 RESID 29 (A): C 178.739 178.739 179.209 -0.470 RESID 29 (A): CA 55.185 55.185 55.222 -0.037 RESID 29 (A): CB 17.929 17.929 17.859 0.070 RESID 29 (A): H 9.065 9.065 8.581 0.484 RESID 30 (A): N 118.596 118.596 120.446 -1.850 RESID 30 (A): HA 4.287 4.287 4.023 0.264 RESID 30 (A): C 180.895 180.895 179.614 1.281 RESID 30 (A): CA 55.076 55.076 55.224 -0.148 RESID 30 (A): CB 18.086 18.086 18.237 -0.151 RESID 30 (A): H 7.741 7.741 8.371 -0.630 RESID 31 (T): N 116.024 116.024 116.276 -0.252 RESID 31 (T): HA 3.995 3.995 3.901 0.094 RESID 31 (T): C 176.687 176.687 176.451 0.236 RESID 31 (T): CA 66.452 66.452 67.504 -1.052 RESID 31 (T): CB 68.867 68.867 68.310 0.557 RESID 31 (T): H 7.914 7.914 7.550 0.364 RESID 32 (I): N 121.094 121.094 122.024 -0.930 RESID 32 (I): HA 3.815 3.815 3.450 0.365 RESID 32 (I): C 178.583 178.583 177.623 0.960 RESID 32 (I): CA 64.153 64.153 65.611 -1.458 RESID 32 (I): CB 36.940 36.940 37.334 -0.394 RESID 32 (I): H 7.846 7.846 8.209 -0.363 RESID 33 (Q): N 119.832 119.832 119.009 0.823 RESID 33 (Q): HA 3.839 3.839 3.823 0.016 RESID 33 (Q): C 178.264 178.264 178.443 -0.179 RESID 33 (Q): CA 59.858 59.858 59.571 0.287 RESID 33 (Q): CB 29.365 29.365 28.436 0.929 RESID 33 (Q): H 8.374 8.374 8.512 -0.138 RESID 34 (S): N 112.726 112.726 115.545 -2.819 RESID 34 (S): HA 4.333 4.333 4.139 0.194 RESID 34 (S): C 176.817 176.817 177.190 -0.373 RESID 34 (S): CA 60.915 60.915 61.410 -0.495 RESID 34 (S): CB 63.235 63.235 62.970 0.265 RESID 34 (S): H 7.816 7.816 8.001 -0.185 RESID 35 (Q): N 120.724 120.724 121.585 -0.861 RESID 35 (Q): HA 4.194 4.194 3.998 0.196 RESID 35 (Q): C 177.930 177.930 178.144 -0.214 RESID 35 (Q): CA 58.109 58.109 58.682 -0.573 RESID 35 (Q): CB 29.188 29.188 28.865 0.323 RESID 35 (Q): H 8.034 8.034 7.927 0.107 RESID 36 (R): N 116.267 116.267 116.616 -0.349 RESID 36 (R): HA 4.398 4.398 4.309 0.089 RESID 36 (R): C 177.013 177.013 176.957 0.056 RESID 36 (R): CA 56.424 56.424 55.352 1.072 RESID 36 (R): CB 31.418 31.418 30.343 1.075 RESID 36 (R): H 8.091 8.091 8.034 0.057 RESID 37 (G): N 109.299 109.299 108.175 1.124 RESID 37 (G): C 173.661 173.661 174.302 -0.641 RESID 37 (G): CA 46.270 46.270 45.686 0.584 RESID 37 (G): H 7.972 7.972 7.546 0.426 RESID 38 (D): N 119.246 119.246 119.324 -0.078 RESID 38 (D): HA 4.715 4.715 4.317 0.398 RESID 38 (D): C 175.405 175.405 175.195 0.210 RESID 38 (D): CA 53.171 53.171 53.327 -0.156 RESID 38 (D): CB 41.640 41.640 42.694 -1.054 RESID 38 (D): H 7.838 7.838 8.270 -0.432 RESID 39 (Y): N 121.210 121.210 118.977 2.233 RESID 39 (Y): HA 4.527 4.527 4.864 -0.337 RESID 39 (Y): C 176.937 176.937 174.722 2.215 RESID 39 (Y): CA 58.128 58.128 56.666 1.462 RESID 39 (Y): CB 38.588 38.588 38.599 -0.011 RESID 39 (Y): H 8.202 8.202 7.729 0.473 RESID 40 (N): N 120.622 120.622 120.557 0.065 RESID 40 (N): HA 4.619 4.619 4.661 -0.042 RESID 40 (N): C 175.853 175.853 176.960 -1.107 RESID 40 (N): CA 54.383 54.383 54.818 -0.435 RESID 40 (N): CB 39.506 39.506 39.318 0.188 RESID 40 (N): H 8.393 8.393 9.056 -0.663 RESID 41 (G): N 107.971 107.971 106.642 1.329 RESID 41 (G): C 173.926 173.926 173.844 0.082 RESID 41 (G): CA 45.930 45.930 46.046 -0.116 RESID 41 (G): H 8.103 8.103 8.612 -0.509 RESID 42 (K): N 119.472 119.472 118.508 0.964 RESID 42 (K): HA 4.489 4.489 4.443 0.046 RESID 42 (K): C 176.201 176.201 175.243 0.958 RESID 42 (K): CA 57.709 57.709 57.556 0.153 RESID 42 (K): CB 34.345 34.345 33.735 0.610 RESID 42 (K): H 8.652 8.652 8.037 0.615 RESID 43 (V): N 112.852 112.852 114.299 -1.447 RESID 43 (V): HA 5.330 5.330 5.228 0.102 RESID 43 (V): C 174.906 174.906 174.732 0.174 RESID 43 (V): CA 59.264 59.264 59.469 -0.205 RESID 43 (V): CB 35.953 35.953 34.203 1.750 RESID 43 (V): H 7.840 7.840 7.612 0.228 RESID 44 (L): N 123.642 123.642 126.165 -2.523 RESID 44 (L): HA 4.789 4.789 4.809 -0.020 RESID 44 (L): C 175.260 175.260 175.003 0.257 RESID 44 (L): CA 53.876 53.876 53.487 0.389 RESID 44 (L): CB 47.498 47.498 45.633 1.865 RESID 44 (L): H 8.610 8.610 9.065 -0.455 RESID 45 (S): N 124.267 124.267 122.579 1.688 RESID 45 (S): HA 5.052 5.052 5.292 -0.240 RESID 45 (S): C 174.246 174.246 174.212 0.034 RESID 45 (S): CA 58.852 58.852 57.126 1.726 RESID 45 (S): CB 63.509 63.509 63.330 0.179 RESID 45 (S): H 9.111 9.111 8.637 0.474 RESID 46 (I): N 118.924 118.924 122.435 -3.511 RESID 46 (I): HA 4.780 4.780 4.725 0.055 RESID 46 (I): C 174.199 174.199 173.771 0.428 RESID 46 (I): CA 59.602 59.602 58.774 0.828 RESID 46 (I): CB 41.595 41.595 41.403 0.192 RESID 46 (I): H 8.542 8.542 8.892 -0.350 RESID 47 (R): N 119.572 119.572 119.707 -0.135 RESID 47 (R): HA 4.865 4.865 4.828 0.037 RESID 47 (R): C 178.511 178.511 177.858 0.653 RESID 47 (R): CA 54.508 54.508 54.251 0.257 RESID 47 (R): CB 33.318 33.318 33.547 -0.229 RESID 47 (R): H 9.488 9.488 8.890 0.598 RESID 48 (Q): N 122.809 122.809 121.098 1.711 RESID 48 (Q): HA 3.818 3.818 4.013 -0.195 RESID 48 (Q): C 178.972 178.972 177.354 1.618 RESID 48 (Q): CA 60.527 60.527 59.445 1.082 RESID 48 (Q): CB 28.284 28.284 28.196 0.088 RESID 48 (Q): H 9.350 9.350 9.062 0.288 RESID 49 (D): N 115.682 115.682 117.511 -1.829 RESID 49 (D): HA 4.360 4.360 4.408 -0.048 RESID 49 (D): C 178.758 178.758 177.777 0.981 RESID 49 (D): CA 57.357 57.357 56.911 0.445 RESID 49 (D): CB 40.483 40.483 40.121 0.362 RESID 49 (D): H 8.855 8.855 8.867 -0.012 RESID 50 (D): N 117.926 117.926 121.765 -3.839 RESID 50 (D): HA 4.612 4.612 4.496 0.116 RESID 50 (D): C 177.865 177.865 178.670 -0.805 RESID 50 (D): CA 58.075 58.075 57.343 0.732 RESID 50 (D): CB 41.639 41.639 40.998 0.641 RESID 50 (D): H 7.519 7.519 7.462 0.057 RESID 51 (L): N 118.893 118.893 120.640 -1.747 RESID 51 (L): HA 3.912 3.912 4.048 -0.136 RESID 51 (L): C 178.254 178.254 178.244 0.010 RESID 51 (L): CA 58.129 58.129 57.599 0.530 RESID 51 (L): CB 41.397 41.397 41.994 -0.597 RESID 51 (L): H 7.444 7.444 8.044 -0.600 RESID 52 (R): N 117.366 117.366 116.316 1.050 RESID 52 (R): HA 3.910 3.910 3.972 -0.062 RESID 52 (R): C 178.886 178.886 178.178 0.708 RESID 52 (R): CA 60.285 60.285 59.276 1.010 RESID 52 (R): CB 29.818 29.818 29.552 0.266 RESID 52 (R): H 7.757 7.757 8.369 -0.612 RESID 53 (T): N 118.266 118.266 117.350 0.916 RESID 53 (T): HA 3.924 3.924 4.065 -0.141 RESID 53 (T): C 176.626 176.626 176.161 0.465 RESID 53 (T): CA 67.001 67.001 66.361 0.640 RESID 53 (T): CB 68.759 68.759 68.441 0.318 RESID 53 (T): H 7.973 7.973 7.751 0.222 RESID 54 (L): N 122.030 122.030 121.052 0.978 RESID 54 (L): HA 3.809 3.809 3.430 0.379 RESID 54 (L): C 177.755 177.755 177.872 -0.117 RESID 54 (L): CA 57.823 57.823 57.593 0.230 RESID 54 (L): CB 43.089 43.089 40.813 2.276 RESID 54 (L): H 8.355 8.355 7.390 0.965 RESID 55 (A): N 122.634 122.634 121.208 1.426 RESID 55 (A): HA 3.892 3.892 3.936 -0.044 RESID 55 (A): C 179.192 179.192 179.178 0.014 RESID 55 (A): CA 56.505 56.505 55.219 1.286 RESID 55 (A): CB 17.164 17.164 18.057 -0.893 RESID 55 (A): H 8.195 8.195 7.524 0.671 RESID 56 (V): N 118.079 118.079 118.434 -0.355 RESID 56 (V): HA 3.861 3.861 3.651 0.210 RESID 56 (V): C 180.389 180.389 178.090 2.299 RESID 56 (V): CA 66.587 66.587 66.429 0.158 RESID 56 (V): CB 31.693 31.693 31.728 -0.035 RESID 56 (V): H 7.402 7.402 7.154 0.248 RESID 57 (I): N 122.536 122.536 119.155 3.381 RESID 57 (I): HA 3.604 3.604 3.575 0.029 RESID 57 (I): C 177.942 177.942 177.392 0.550 RESID 57 (I): CA 65.843 65.843 64.657 1.186 RESID 57 (I): CB 38.386 38.386 37.648 0.738 RESID 57 (I): H 7.893 7.893 7.069 0.824 RESID 58 (Y): N 117.060 117.060 116.504 0.556 RESID 58 (Y): HA 4.131 4.131 4.556 -0.425 RESID 58 (Y): C 174.728 174.728 175.625 -0.897 RESID 58 (Y): CA 60.764 60.764 56.065 4.699 RESID 58 (Y): CB 39.027 39.027 37.883 1.144 RESID 58 (Y): H 8.319 8.319 7.568 0.751 RESID 59 (D): N 122.545 122.545 118.200 4.345 RESID 59 (D): HA 4.350 4.350 4.281 0.069 RESID 59 (D): C 174.853 174.853 174.530 0.323 RESID 59 (D): CA 55.113 55.113 55.469 -0.357 RESID 59 (D): CB 39.812 39.812 39.304 0.508 RESID 59 (D): H 8.177 8.177 7.832 0.345 RESID 60 (Q): N 116.007 116.007 117.787 -1.780 RESID 60 (Q): HA 4.730 4.730 4.630 0.100 RESID 60 (Q): C 174.853 174.853 174.244 0.609 RESID 60 (Q): CA 53.513 53.513 54.437 -0.924 RESID 60 (Q): CB 34.384 34.384 32.537 1.847 RESID 60 (Q): H 8.424 8.424 8.394 0.030 RESID 61 (S): N 116.009 116.009 116.827 -0.818 RESID 61 (S): HA 4.783 4.783 4.556 0.227 RESID 61 (S): CA 56.443 56.443 57.247 -0.804 RESID 61 (S): CB 62.811 62.811 62.942 -0.131 RESID 61 (S): H 8.424 8.424 8.531 -0.107 RESID 62 (P): HA 4.036 4.036 4.051 -0.015 RESID 62 (P): C 179.161 179.161 178.352 0.809 RESID 62 (P): CA 66.496 66.496 65.992 0.505 RESID 62 (P): CB 31.780 31.780 31.469 0.311 RESID 63 (S): N 114.103 114.103 112.670 1.433 RESID 63 (S): HA 4.838 4.838 4.169 0.669 RESID 63 (S): C 176.141 176.141 176.763 -0.622 RESID 63 (S): CB 62.293 62.293 62.358 -0.065 RESID 63 (S): H 8.596 8.596 8.517 0.079 RESID 64 (V): N 125.461 125.461 123.719 1.742 RESID 64 (V): HA 3.561 3.561 3.793 -0.232 RESID 64 (V): C 178.754 178.754 178.456 0.298 RESID 64 (V): CA 66.432 66.432 65.324 1.108 RESID 64 (V): CB 32.017 32.017 30.765 1.252 RESID 64 (V): H 7.381 7.381 7.420 -0.039 RESID 65 (L): N 121.843 121.843 121.996 -0.153 RESID 65 (L): HA 3.899 3.899 4.292 -0.393 RESID 65 (L): C 178.836 178.836 179.204 -0.368 RESID 65 (L): CA 57.312 57.312 58.475 -1.163 RESID 65 (L): CB 41.255 41.255 40.750 0.505 RESID 65 (L): H 8.437 8.437 8.776 -0.339 RESID 66 (T): N 115.794 115.794 115.716 0.078 RESID 66 (T): HA 3.321 3.321 3.849 -0.528 RESID 66 (T): C 175.591 175.591 176.675 -1.084 RESID 66 (T): CA 69.056 69.056 67.534 1.522 RESID 66 (T): CB 67.992 67.992 68.364 -0.372 RESID 66 (T): H 8.079 8.079 8.184 -0.105 RESID 67 (E): N 118.543 118.543 120.967 -2.424 RESID 67 (E): HA 3.841 3.841 3.885 -0.044 RESID 67 (E): C 179.342 179.342 179.077 0.265 RESID 67 (E): CA 59.225 59.225 59.469 -0.244 RESID 67 (E): CB 28.921 28.921 29.233 -0.312 RESID 67 (E): H 7.594 7.594 7.767 -0.173 RESID 68 (Q): N 120.882 120.882 119.419 1.463 RESID 68 (Q): HA 3.700 3.700 3.574 0.126 RESID 68 (Q): C 177.403 177.403 177.921 -0.518 RESID 68 (Q): CA 58.394 58.394 58.037 0.357 RESID 68 (Q): CB 28.374 28.374 27.857 0.517 RESID 68 (Q): H 7.847 7.847 8.248 -0.401 RESID 69 (L): N 118.421 118.421 119.418 -0.997 RESID 69 (L): HA 3.473 3.473 3.855 -0.382 RESID 69 (L): C 180.177 180.177 179.539 0.638 RESID 69 (L): CA 58.413 58.413 57.598 0.815 RESID 69 (L): CB 40.971 40.971 41.186 -0.215 RESID 69 (L): H 7.986 7.986 7.735 0.251 RESID 70 (I): N 121.346 121.346 119.804 1.542 RESID 70 (I): HA 4.160 4.160 3.931 0.229 RESID 70 (I): C 180.910 180.910 178.479 2.431 RESID 70 (I): CA 65.050 65.050 64.534 0.516 RESID 70 (I): CB 38.345 38.345 37.906 0.439 RESID 70 (I): H 8.262 8.262 8.035 0.227 RESID 71 (S): N 120.236 120.236 115.617 4.619 RESID 71 (S): HA 4.273 4.273 4.193 0.080 RESID 71 (S): C 177.045 177.045 175.832 1.213 RESID 71 (S): CA 62.544 62.544 61.501 1.043 RESID 71 (S): CB 62.839 62.839 62.840 -0.001 RESID 71 (S): H 8.388 8.388 7.965 0.423 RESID 72 (W): N 119.364 119.364 118.701 0.663 RESID 72 (W): HA 4.926 4.926 4.763 0.163 RESID 72 (W): C 176.839 176.839 176.818 0.021 RESID 72 (W): CA 55.764 55.764 57.069 -1.305 RESID 72 (W): CB 31.264 31.264 28.758 2.506 RESID 72 (W): H 8.066 8.066 7.493 0.573 RESID 73 (G): N 106.514 106.514 105.817 0.697 RESID 73 (G): C 174.697 174.697 174.775 -0.078 RESID 73 (G): CA 45.403 45.403 45.992 -0.589 RESID 73 (G): H 8.242 8.242 7.578 0.664 RESID 74 (V): N 114.793 114.793 110.957 3.836 RESID 74 (V): HA 4.197 4.197 4.333 -0.136 RESID 74 (V): C 174.015 174.015 174.904 -0.889 RESID 74 (V): CA 63.113 63.113 62.166 0.947 RESID 74 (V): CB 32.849 32.849 33.171 -0.322 RESID 74 (V): H 7.834 7.834 7.594 0.240 RESID 75 (L): N 118.357 118.357 122.178 -3.821 RESID 75 (L): HA 4.911 4.911 5.148 -0.237 RESID 75 (L): C 175.022 175.022 175.183 -0.161 RESID 75 (L): CA 52.632 52.632 52.968 -0.335 RESID 75 (L): CB 47.158 47.158 45.305 1.853 RESID 75 (L): H 6.898 6.898 7.505 -0.607 RESID 76 (D): N 122.400 122.400 126.115 -3.715 RESID 76 (D): HA 4.603 4.603 4.553 0.050 RESID 76 (D): C 176.384 176.384 177.252 -0.868 RESID 76 (D): CA 54.383 54.383 54.134 0.249 RESID 76 (D): CB 43.227 43.227 43.344 -0.117 RESID 76 (D): H 8.412 8.412 7.982 0.430 RESID 77 (A): N 123.828 123.828 130.510 -6.682 RESID 77 (A): HA 4.054 4.054 3.906 0.148 RESID 77 (A): C 179.068 179.068 179.237 -0.169 RESID 77 (A): CA 54.731 54.731 55.360 -0.629 RESID 77 (A): CB 18.749 18.749 18.720 0.029 RESID 77 (A): H 8.601 8.601 8.639 -0.038 RESID 78 (D): N 118.882 118.882 118.780 0.102 RESID 78 (D): HA 4.513 4.513 4.347 0.166 RESID 78 (D): C 174.868 174.868 177.967 -3.099 RESID 78 (D): CA 56.278 56.278 56.473 -0.195 RESID 78 (D): CB 40.908 40.908 40.621 0.287 RESID 78 (D): H 8.791 8.791 8.132 0.659 RESID 79 (A): N 121.027 121.027 122.942 -1.915 RESID 79 (A): HA 4.001 4.001 3.937 0.064 RESID 79 (A): C 178.803 178.803 178.976 -0.173 RESID 79 (A): CA 54.391 54.391 54.820 -0.429 RESID 79 (A): CB 19.920 19.920 18.478 1.442 RESID 79 (A): H 8.287 8.287 7.995 0.292 RESID 80 (R): N 115.805 115.805 116.874 -1.069 RESID 80 (R): HA 3.924 3.924 3.970 -0.046 RESID 80 (R): C 178.254 178.254 178.131 0.123 RESID 80 (R): CA 59.229 59.229 58.757 0.472 RESID 80 (R): CB 30.257 30.257 29.701 0.556 RESID 80 (R): H 7.689 7.689 8.082 -0.393 RESID 81 (R): N 117.554 117.554 120.765 -3.211 RESID 81 (R): HA 4.206 4.206 4.158 0.048 RESID 81 (R): C 177.214 177.214 177.425 -0.211 RESID 81 (R): CA 57.693 57.693 58.729 -1.036 RESID 81 (R): CB 30.242 30.242 30.056 0.186 RESID 81 (R): H 7.782 7.782 8.271 -0.489 RESID 82 (A): N 121.590 121.590 121.560 0.030 RESID 82 (A): HA 4.279 4.279 4.181 0.098 RESID 82 (A): C 177.798 177.798 178.918 -1.120 RESID 82 (A): CA 53.255 53.255 54.345 -1.090 RESID 82 (A): CB 19.563 19.563 19.242 0.321 RESID 82 (A): H 7.875 7.875 7.681 0.194 RESID 83 (V): N 114.483 114.483 117.182 -2.699 RESID 83 (V): HA 4.141 4.141 3.924 0.217 RESID 83 (V): C 175.572 175.572 176.651 -1.079 RESID 83 (V): CA 62.041 62.041 63.426 -1.385 RESID 83 (V): CB 32.781 32.781 32.462 0.319 RESID 83 (V): H 7.503 7.503 7.659 -0.156 RESID 84 (A): N 125.870 125.870 121.218 4.652 RESID 84 (A): HA 4.321 4.321 4.164 0.157 RESID 84 (A): C 177.696 177.696 176.217 1.479 RESID 84 (A): CA 52.771 52.771 52.634 0.137 RESID 84 (A): CB 19.512 19.512 18.239 1.273 RESID 84 (A): H 7.876 7.876 7.730 0.146 RESID 85 (S): N 114.965 114.965 113.640 1.325 RESID 85 (S): HA 4.396 4.396 4.580 -0.184 RESID 85 (S): CA 58.393 58.393 58.544 -0.151 RESID 85 (S): CB 63.915 63.915 64.140 -0.225 RESID 85 (S): H 8.521 8.521 8.517 0.004 RESID 86 (H): HA 4.666 4.666 4.766 -0.100 RESID 86 (H): C 174.868 174.868 173.955 0.913 RESID 86 (H): CA 56.321 56.321 55.683 0.638 RESID 86 (H): CB 30.312 30.312 31.229 -0.917 RESID 87 (D): N 121.205 121.205 124.234 -3.029 RESID 87 (D): HA 4.603 4.603 4.826 -0.223 RESID 87 (D): C 175.917 175.917 174.982 0.935 RESID 87 (D): CA 54.577 54.577 53.742 0.835 RESID 87 (D): CB 41.256 41.256 43.277 -2.021 RESID 87 (D): H 8.326 8.326 7.978 0.348 RESID 88 (E): N 121.167 121.167 119.878 1.289 RESID 88 (E): HA 4.317 4.317 4.278 0.039 RESID 88 (E): C 175.455 175.455 175.553 -0.098 RESID 88 (E): CA 56.372 56.372 56.813 -0.441 RESID 88 (E): CB 30.373 30.373 30.487 -0.114 RESID 88 (E): H 8.352 8.352 8.796 -0.444 N HA C CA CB H RESID 6 (K): 2.052 -0.057 -0.159 1.044 -1.258 0.516 RESID 7 (L): -0.812 -0.043 -0.461 0.053 0.248 -0.322 RESID 8 (V): -3.822 -0.002 0.169 0.019 2.863 -0.641 RESID 9 (L): -3.666 -0.134 1.212 0.314 -0.596 -0.108 RESID 10 (D): -4.454 -0.231 -0.179 -0.216 -1.484 -0.083 RESID 11 (L): -2.032 -0.115 1.617 0.192 -1.228 -0.819 RESID 12 (E): 2.249 0.110 1.021 0.349 -0.058 0.129 RESID 13 (R): -0.951 0.041 0.647 -1.065 -0.362 -1.107 RESID 14 (L): 0.221 -0.205 -1.028 0.151 -0.016 0.407 RESID 15 (A): -0.729 -0.105 0.447 0.525 0.067 -0.125 RESID 16 (T): -6.468 0.027 0.280 -1.063 0.672 -0.054 RESID 17 (V): 2.570 -0.236 ----- 1.278 0.397 -0.034 RESID 18 (P): ----- 0.082 0.738 0.381 0.364 ----- RESID 19 (A): 0.796 0.015 0.417 0.788 0.111 0.294 RESID 20 (E): 0.719 0.050 -0.260 0.999 -0.534 0.913 RESID 21 (K): -1.783 0.442 -0.718 -0.427 0.770 -0.182 RESID 22 (A): -0.370 -0.115 -1.493 0.449 1.768 -0.079 RESID 23 (G): -1.729 ----- ----- 1.111 ----- 0.426 RESID 24 (P): ----- -0.226 1.154 0.780 0.064 ----- RESID 25 (L): -2.238 -0.231 -1.163 0.803 0.813 -0.286 RESID 26 (Q): 1.319 -0.063 1.176 0.173 -0.878 0.243 RESID 27 (R): -0.444 0.104 -0.071 -0.088 0.137 0.727 RESID 28 (Y): 1.771 -0.186 0.697 1.411 0.926 -0.173 RESID 29 (A): -1.496 -0.144 -0.470 -0.037 0.070 0.484 RESID 30 (A): -1.850 0.264 1.281 -0.148 -0.151 -0.630 RESID 31 (T): -0.252 0.094 0.236 -1.052 0.557 0.364 RESID 32 (I): -0.930 0.365 0.960 -1.458 -0.394 -0.363 RESID 33 (Q): 0.823 0.016 -0.179 0.287 0.929 -0.138 RESID 34 (S): -2.819 0.194 -0.373 -0.495 0.265 -0.185 RESID 35 (Q): -0.861 0.196 -0.214 -0.573 0.323 0.107 RESID 36 (R): -0.349 0.089 0.056 1.072 1.075 0.057 RESID 37 (G): 1.124 ----- -0.641 0.584 ----- 0.426 RESID 38 (D): -0.078 0.398 0.210 -0.156 -1.054 -0.432 RESID 39 (Y): 2.233 -0.337 2.215 1.462 -0.011 0.473 RESID 40 (N): 0.065 -0.042 -1.107 -0.435 0.188 -0.663 RESID 41 (G): 1.329 ----- 0.082 -0.116 ----- -0.509 RESID 42 (K): 0.964 0.046 0.958 0.153 0.610 0.615 RESID 43 (V): -1.447 0.102 0.174 -0.205 1.750 0.228 RESID 44 (L): -2.523 -0.020 0.257 0.389 1.865 -0.455 RESID 45 (S): 1.688 -0.240 0.034 1.726 0.179 0.474 RESID 46 (I): -3.511 0.055 0.428 0.828 0.192 -0.350 RESID 47 (R): -0.135 0.037 0.653 0.257 -0.229 0.598 RESID 48 (Q): 1.711 -0.195 1.618 1.082 0.088 0.288 RESID 49 (D): -1.829 -0.048 0.981 0.445 0.362 -0.012 RESID 50 (D): -3.839 0.116 -0.805 0.732 0.641 0.057 RESID 51 (L): -1.747 -0.136 0.010 0.530 -0.597 -0.600 RESID 52 (R): 1.050 -0.062 0.708 1.010 0.266 -0.612 RESID 53 (T): 0.916 -0.141 0.465 0.640 0.318 0.222 RESID 54 (L): 0.978 0.379 -0.117 0.230 2.276 0.965 RESID 55 (A): 1.426 -0.044 0.014 1.286 -0.893 0.671 RESID 56 (V): -0.355 0.210 2.299 0.158 -0.035 0.248 RESID 57 (I): 3.381 0.029 0.550 1.186 0.738 0.824 RESID 58 (Y): 0.556 -0.425 -0.897 4.699 1.144 0.751 RESID 59 (D): 4.345 0.069 0.323 -0.357 0.508 0.345 RESID 60 (Q): -1.780 0.100 0.609 -0.924 1.847 0.030 RESID 61 (S): -0.818 0.227 ----- -0.804 -0.131 -0.107 RESID 62 (P): ----- -0.015 0.809 0.505 0.311 ----- RESID 63 (S): 1.433 0.669 -0.622 ----- -0.065 0.079 RESID 64 (V): 1.742 -0.232 0.298 1.108 1.252 -0.039 RESID 65 (L): -0.153 -0.393 -0.368 -1.163 0.505 -0.339 RESID 66 (T): 0.078 -0.528 -1.084 1.522 -0.372 -0.105 RESID 67 (E): -2.424 -0.044 0.265 -0.244 -0.312 -0.173 RESID 68 (Q): 1.463 0.126 -0.518 0.357 0.517 -0.401 RESID 69 (L): -0.997 -0.382 0.638 0.815 -0.215 0.251 RESID 70 (I): 1.542 0.229 2.431 0.516 0.439 0.227 RESID 71 (S): 4.619 0.080 1.213 1.043 -0.001 0.423 RESID 72 (W): 0.663 0.163 0.021 -1.305 2.506 0.573 RESID 73 (G): 0.697 ----- -0.078 -0.589 ----- 0.664 RESID 74 (V): 3.836 -0.136 -0.889 0.947 -0.322 0.240 RESID 75 (L): -3.821 -0.237 -0.161 -0.335 1.853 -0.607 RESID 76 (D): -3.715 0.050 -0.868 0.249 -0.117 0.430 RESID 77 (A): -6.682 0.148 -0.169 -0.629 0.029 -0.038 RESID 78 (D): 0.102 0.166 -3.099 -0.195 0.287 0.659 RESID 79 (A): -1.915 0.064 -0.173 -0.429 1.442 0.292 RESID 80 (R): -1.069 -0.046 0.123 0.472 0.556 -0.393 RESID 81 (R): -3.211 0.048 -0.211 -1.036 0.186 -0.489 RESID 82 (A): 0.030 0.098 -1.120 -1.090 0.321 0.194 RESID 83 (V): -2.699 0.217 -1.079 -1.385 0.319 -0.156 RESID 84 (A): 4.652 0.157 1.479 0.137 1.273 0.146 RESID 85 (S): 1.325 -0.184 ----- -0.151 -0.225 0.004 RESID 86 (H): ----- -0.100 0.913 0.638 -0.917 ----- RESID 87 (D): -3.029 -0.223 0.935 0.835 -2.021 0.348 RESID 88 (E): 1.289 0.039 -0.098 -0.441 -0.114 -0.444 DATA CS_STAT_INFO N RMS: 2.319 ppm Count: 79 Average Difference: 0.355 +/- 2.306 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 88 Average Difference: -0.029 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.914 ppm Count: 80 Average Difference: -0.168 +/- 0.904 ppm DATA CS_STAT_INFO CA RMS: 0.927 ppm Count: 83 Average Difference: -0.244 +/- 0.899 ppm DATA CS_STAT_INFO CB RMS: 0.911 ppm Count: 80 Average Difference: -0.282 +/- 0.872 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 79 Average Difference: -0.053 +/- 0.440 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 5 (P): HA 4.401 4.401 4.408 -0.007 RESID 5 (P): C 176.334 176.334 175.505 0.829 RESID 5 (P): CA 62.783 62.783 63.011 -0.229 RESID 5 (P): CB 32.354 32.354 30.311 2.043 RESID 6 (K): N 121.980 121.980 121.499 0.481 RESID 6 (K): HA 4.374 4.374 4.490 -0.116 RESID 6 (K): C 175.715 175.715 176.143 -0.428 RESID 6 (K): CA 56.172 56.172 54.529 1.643 RESID 6 (K): CB 33.270 33.270 33.493 -0.223 RESID 6 (K): H 8.546 8.546 8.289 0.257 RESID 7 (L): N 125.018 125.018 127.748 -2.730 RESID 7 (L): HA 4.523 4.523 4.600 -0.077 RESID 7 (L): C 174.994 174.994 175.219 -0.225 RESID 7 (L): CA 54.050 54.050 53.962 0.088 RESID 7 (L): CB 43.171 43.171 43.205 -0.034 RESID 7 (L): H 8.620 8.620 8.376 0.244 RESID 8 (V): N 121.522 121.522 125.174 -3.652 RESID 8 (V): HA 4.547 4.547 4.734 -0.187 RESID 8 (V): C 175.042 175.042 174.233 0.809 RESID 8 (V): CA 61.206 61.206 60.269 0.937 RESID 8 (V): CB 34.596 34.596 34.014 0.582 RESID 8 (V): H 8.084 8.084 8.576 -0.492 RESID 9 (L): N 126.312 126.312 130.322 -4.010 RESID 9 (L): HA 4.940 4.940 5.200 -0.260 RESID 9 (L): C 175.831 175.831 175.816 0.015 RESID 9 (L): CA 53.546 53.546 53.011 0.535 RESID 9 (L): CB 44.233 44.233 43.468 0.765 RESID 9 (L): H 9.137 9.137 9.213 -0.076 RESID 10 (D): N 123.236 123.236 125.915 -2.679 RESID 10 (D): HA 4.848 4.848 4.776 0.072 RESID 10 (D): C 176.685 176.685 177.131 -0.446 RESID 10 (D): CA 53.593 53.593 55.440 -1.847 RESID 10 (D): CB 40.820 40.820 40.957 -0.137 RESID 10 (D): H 9.002 9.002 8.869 0.133 RESID 11 (L): N 124.059 124.059 125.707 -1.648 RESID 11 (L): HA 4.066 4.066 4.003 0.063 RESID 11 (L): C 180.169 180.169 178.793 1.376 RESID 11 (L): CA 57.013 57.013 57.785 -0.772 RESID 11 (L): CB 40.850 40.850 41.820 -0.970 RESID 11 (L): H 8.273 8.273 8.585 -0.312 RESID 12 (E): N 121.967 121.967 118.258 3.709 RESID 12 (E): HA 4.174 4.174 4.051 0.123 RESID 12 (E): C 179.719 179.719 178.238 1.481 RESID 12 (E): CA 59.628 59.628 58.985 0.643 RESID 12 (E): CB 29.560 29.560 29.185 0.375 RESID 12 (E): H 8.273 8.273 7.638 0.635 RESID 13 (R): N 119.595 119.595 118.628 0.967 RESID 13 (R): HA 4.172 4.172 4.214 -0.042 RESID 13 (R): C 179.909 179.909 179.126 0.783 RESID 13 (R): CA 57.311 57.311 57.622 -0.311 RESID 13 (R): CB 29.555 29.555 29.967 -0.412 RESID 13 (R): H 8.081 8.081 8.086 -0.005 RESID 14 (L): N 120.325 120.325 121.170 -0.845 RESID 14 (L): HA 3.947 3.947 4.134 -0.187 RESID 14 (L): C 177.166 177.166 178.275 -1.109 RESID 14 (L): CA 57.574 57.574 57.468 0.106 RESID 14 (L): CB 41.798 41.798 41.831 -0.033 RESID 14 (L): H 8.205 8.205 8.337 -0.132 RESID 15 (A): N 117.835 117.835 118.366 -0.531 RESID 15 (A): HA 4.125 4.125 4.211 -0.086 RESID 15 (A): C 178.500 178.500 178.043 0.457 RESID 15 (A): CA 54.320 54.320 53.639 0.681 RESID 15 (A): CB 18.712 18.712 18.609 0.103 RESID 15 (A): H 7.265 7.265 7.494 -0.229 RESID 16 (T): N 105.967 105.967 112.692 -6.725 RESID 16 (T): HA 4.378 4.378 4.261 0.117 RESID 16 (T): C 174.639 174.639 174.450 0.189 RESID 16 (T): CA 61.642 61.642 62.778 -1.136 RESID 16 (T): CB 69.957 69.957 69.427 0.530 RESID 16 (T): H 7.530 7.530 7.478 0.052 RESID 17 (V): N 126.962 126.962 123.801 3.161 RESID 17 (V): HA 3.985 3.985 4.074 -0.089 RESID 17 (V): CA 60.535 60.535 58.744 1.791 RESID 17 (V): CB 32.388 32.388 31.257 1.131 RESID 17 (V): H 7.208 7.208 7.290 -0.082 RESID 18 (P): HA 4.268 4.268 4.231 0.037 RESID 18 (P): C 178.094 178.094 177.227 0.867 RESID 18 (P): CA 63.848 63.848 63.170 0.678 RESID 18 (P): CB 32.711 32.711 32.113 0.598 RESID 19 (A): N 128.383 128.383 128.203 0.180 RESID 19 (A): HA 3.944 3.944 3.978 -0.034 RESID 19 (A): C 180.008 180.008 179.960 0.048 RESID 19 (A): CA 55.317 55.317 54.656 0.661 RESID 19 (A): CB 18.914 18.914 18.672 0.242 RESID 19 (A): H 8.872 8.872 8.615 0.257 RESID 20 (E): N 118.522 118.522 118.599 -0.077 RESID 20 (E): HA 4.114 4.114 4.030 0.084 RESID 20 (E): C 177.573 177.573 177.943 -0.370 RESID 20 (E): CA 59.636 59.636 58.978 0.658 RESID 20 (E): CB 28.838 28.838 29.378 -0.540 RESID 20 (E): H 9.459 9.459 8.864 0.595 RESID 21 (K): N 115.147 115.147 117.063 -1.916 RESID 21 (K): HA 4.652 4.652 4.268 0.384 RESID 21 (K): C 177.045 177.045 177.931 -0.886 RESID 21 (K): CA 56.987 56.987 57.579 -0.592 RESID 21 (K): CB 33.952 33.952 33.176 0.776 RESID 21 (K): H 7.441 7.441 7.647 -0.206 RESID 22 (A): N 119.898 119.898 121.536 -1.638 RESID 22 (A): HA 4.144 4.144 4.151 -0.007 RESID 22 (A): C 177.520 177.520 179.409 -1.889 RESID 22 (A): CA 53.181 53.181 54.623 -1.442 RESID 22 (A): CB 20.231 20.231 18.307 1.924 RESID 22 (A): H 8.096 8.096 8.311 -0.215 RESID 23 (G): N 107.148 107.148 107.569 -0.421 RESID 23 (G): CA 49.012 49.012 47.941 1.071 RESID 23 (G): H 8.484 8.484 8.286 0.198 RESID 24 (P): HA 4.174 4.174 4.375 -0.201 RESID 24 (P): C 179.318 179.318 178.126 1.192 RESID 24 (P): CA 65.953 65.953 65.528 0.426 RESID 24 (P): CB 31.371 31.371 31.546 -0.175 RESID 25 (L): N 118.416 118.416 118.873 -0.457 RESID 25 (L): HA 4.356 4.356 4.633 -0.277 RESID 25 (L): C 177.871 177.871 178.483 -0.612 RESID 25 (L): CA 57.935 57.935 56.778 1.157 RESID 25 (L): CB 42.350 42.350 41.947 0.403 RESID 25 (L): H 7.394 7.394 7.243 0.151 RESID 26 (Q): N 119.819 119.819 119.629 0.190 RESID 26 (Q): HA 3.894 3.894 4.049 -0.155 RESID 26 (Q): C 179.865 179.865 178.892 0.973 RESID 26 (Q): CA 59.771 59.771 58.915 0.856 RESID 26 (Q): CB 27.554 27.554 27.952 -0.398 RESID 26 (Q): H 8.885 8.885 8.623 0.262 RESID 27 (R): N 119.761 119.761 119.489 0.272 RESID 27 (R): HA 4.141 4.141 4.083 0.058 RESID 27 (R): C 178.950 178.950 178.437 0.513 RESID 27 (R): CA 59.636 59.636 58.879 0.757 RESID 27 (R): CB 30.416 30.416 29.812 0.604 RESID 27 (R): H 8.694 8.694 8.551 0.143 RESID 28 (Y): N 122.540 122.540 120.966 1.574 RESID 28 (Y): HA 4.171 4.171 4.218 -0.047 RESID 28 (Y): C 177.843 177.843 177.187 0.656 RESID 28 (Y): CA 62.278 62.278 61.650 0.628 RESID 28 (Y): CB 39.713 39.713 38.394 1.319 RESID 28 (Y): H 8.211 8.211 7.616 0.595 RESID 29 (A): N 120.477 120.477 121.681 -1.204 RESID 29 (A): HA 3.762 3.762 3.875 -0.113 RESID 29 (A): C 178.739 178.739 179.227 -0.488 RESID 29 (A): CA 55.185 55.185 55.260 -0.075 RESID 29 (A): CB 17.929 17.929 17.917 0.012 RESID 29 (A): H 9.065 9.065 8.803 0.262 RESID 30 (A): N 118.596 118.596 120.882 -2.286 RESID 30 (A): HA 4.287 4.287 4.290 -0.003 RESID 30 (A): C 180.895 180.895 179.879 1.016 RESID 30 (A): CA 55.076 55.076 54.860 0.216 RESID 30 (A): CB 18.086 18.086 18.330 -0.244 RESID 30 (A): H 7.741 7.741 8.572 -0.831 RESID 31 (T): N 116.024 116.024 117.334 -1.310 RESID 31 (T): HA 3.995 3.995 4.102 -0.107 RESID 31 (T): C 176.687 176.687 176.514 0.173 RESID 31 (T): CA 66.452 66.452 66.360 0.092 RESID 31 (T): CB 68.867 68.867 68.876 -0.009 RESID 31 (T): H 7.914 7.914 7.554 0.360 RESID 32 (I): N 121.094 121.094 121.896 -0.802 RESID 32 (I): HA 3.815 3.815 3.517 0.298 RESID 32 (I): C 178.583 178.583 177.919 0.664 RESID 32 (I): CA 64.153 64.153 63.523 0.630 RESID 32 (I): CB 36.940 36.940 36.158 0.782 RESID 32 (I): H 7.846 7.846 8.251 -0.405 RESID 33 (Q): N 119.832 119.832 119.237 0.595 RESID 33 (Q): HA 3.839 3.839 4.078 -0.239 RESID 33 (Q): C 178.264 178.264 179.136 -0.872 RESID 33 (Q): CA 59.858 59.858 59.097 0.761 RESID 33 (Q): CB 29.365 29.365 28.603 0.762 RESID 33 (Q): H 8.374 8.374 8.601 -0.227 RESID 34 (S): N 112.726 112.726 114.597 -1.871 RESID 34 (S): HA 4.333 4.333 4.192 0.141 RESID 34 (S): C 176.817 176.817 177.331 -0.514 RESID 34 (S): CA 60.915 60.915 61.599 -0.684 RESID 34 (S): CB 63.235 63.235 62.977 0.258 RESID 34 (S): H 7.816 7.816 8.047 -0.231 RESID 35 (Q): N 120.724 120.724 120.858 -0.134 RESID 35 (Q): HA 4.194 4.194 4.177 0.017 RESID 35 (Q): C 177.930 177.930 178.212 -0.282 RESID 35 (Q): CA 58.109 58.109 57.687 0.423 RESID 35 (Q): CB 29.188 29.188 28.451 0.737 RESID 35 (Q): H 8.034 8.034 8.214 -0.180 RESID 36 (R): N 116.267 116.267 117.089 -0.822 RESID 36 (R): HA 4.398 4.398 4.356 0.042 RESID 36 (R): C 177.013 177.013 177.320 -0.307 RESID 36 (R): CA 56.424 56.424 56.305 0.119 RESID 36 (R): CB 31.418 31.418 30.933 0.485 RESID 36 (R): H 8.091 8.091 8.233 -0.142 RESID 37 (G): N 109.299 109.299 108.572 0.727 RESID 37 (G): C 173.661 173.661 173.781 -0.120 RESID 37 (G): CA 46.270 46.270 45.137 1.133 RESID 37 (G): H 7.972 7.972 7.964 0.008 RESID 38 (D): N 119.246 119.246 120.029 -0.783 RESID 38 (D): HA 4.715 4.715 4.899 -0.184 RESID 38 (D): C 175.405 175.405 174.112 1.293 RESID 38 (D): CA 53.171 53.171 52.672 0.499 RESID 38 (D): CB 41.640 41.640 43.327 -1.687 RESID 38 (D): H 7.838 7.838 8.019 -0.181 RESID 39 (Y): N 121.210 121.210 126.022 -4.812 RESID 39 (Y): HA 4.527 4.527 4.626 -0.099 RESID 39 (Y): C 176.937 176.937 174.054 2.883 RESID 39 (Y): CA 58.128 58.128 58.402 -0.274 RESID 39 (Y): CB 38.588 38.588 39.289 -0.701 RESID 39 (Y): H 8.202 8.202 8.678 -0.476 RESID 40 (N): N 120.622 120.622 126.544 -5.922 RESID 40 (N): HA 4.619 4.619 4.864 -0.245 RESID 40 (N): C 175.853 175.853 174.206 1.647 RESID 40 (N): CA 54.383 54.383 52.787 1.596 RESID 40 (N): CB 39.506 39.506 40.010 -0.504 RESID 40 (N): H 8.393 8.393 8.022 0.371 RESID 41 (G): N 107.971 107.971 110.608 -2.637 RESID 41 (G): C 173.926 173.926 174.115 -0.189 RESID 41 (G): CA 45.930 45.930 44.792 1.138 RESID 41 (G): H 8.103 8.103 8.679 -0.576 RESID 42 (K): N 119.472 119.472 119.718 -0.246 RESID 42 (K): HA 4.489 4.489 4.638 -0.149 RESID 42 (K): C 176.201 176.201 175.452 0.749 RESID 42 (K): CA 57.709 57.709 57.069 0.640 RESID 42 (K): CB 34.345 34.345 34.193 0.152 RESID 42 (K): H 8.652 8.652 8.679 -0.027 RESID 43 (V): N 112.852 112.852 113.482 -0.630 RESID 43 (V): HA 5.330 5.330 5.226 0.104 RESID 43 (V): C 174.906 174.906 174.699 0.207 RESID 43 (V): CA 59.264 59.264 59.299 -0.035 RESID 43 (V): CB 35.953 35.953 35.463 0.490 RESID 43 (V): H 7.840 7.840 7.838 0.002 RESID 44 (L): N 123.642 123.642 123.268 0.374 RESID 44 (L): HA 4.789 4.789 4.755 0.034 RESID 44 (L): C 175.260 175.260 175.326 -0.066 RESID 44 (L): CA 53.876 53.876 54.090 -0.214 RESID 44 (L): CB 47.498 47.498 45.659 1.839 RESID 44 (L): H 8.610 8.610 9.023 -0.413 RESID 45 (S): N 124.267 124.267 122.917 1.350 RESID 45 (S): HA 5.052 5.052 5.266 -0.214 RESID 45 (S): C 174.246 174.246 174.459 -0.213 RESID 45 (S): CA 58.852 58.852 57.662 1.190 RESID 45 (S): CB 63.509 63.509 63.003 0.506 RESID 45 (S): H 9.111 9.111 8.575 0.536 RESID 46 (I): N 118.924 118.924 120.876 -1.952 RESID 46 (I): HA 4.780 4.780 4.693 0.087 RESID 46 (I): C 174.199 174.199 174.422 -0.223 RESID 46 (I): CA 59.602 59.602 59.062 0.540 RESID 46 (I): CB 41.595 41.595 40.352 1.243 RESID 46 (I): H 8.542 8.542 8.941 -0.399 RESID 47 (R): N 119.572 119.572 118.454 1.118 RESID 47 (R): HA 4.865 4.865 4.798 0.067 RESID 47 (R): C 178.511 178.511 178.239 0.272 RESID 47 (R): CA 54.508 54.508 54.639 -0.131 RESID 47 (R): CB 33.318 33.318 32.311 1.007 RESID 47 (R): H 9.488 9.488 9.003 0.485 RESID 48 (Q): N 122.809 122.809 119.968 2.841 RESID 48 (Q): HA 3.818 3.818 3.982 -0.164 RESID 48 (Q): C 178.972 178.972 177.008 1.964 RESID 48 (Q): CA 60.527 60.527 59.414 1.113 RESID 48 (Q): CB 28.284 28.284 28.341 -0.057 RESID 48 (Q): H 9.350 9.350 9.012 0.338 RESID 49 (D): N 115.682 115.682 118.847 -3.165 RESID 49 (D): HA 4.360 4.360 4.431 -0.071 RESID 49 (D): C 178.758 178.758 177.652 1.106 RESID 49 (D): CA 57.357 57.357 56.999 0.358 RESID 49 (D): CB 40.483 40.483 40.645 -0.162 RESID 49 (D): H 8.855 8.855 8.450 0.405 RESID 50 (D): N 117.926 117.926 121.157 -3.231 RESID 50 (D): HA 4.612 4.612 4.598 0.014 RESID 50 (D): C 177.865 177.865 178.584 -0.719 RESID 50 (D): CA 58.075 58.075 57.285 0.790 RESID 50 (D): CB 41.639 41.639 41.168 0.471 RESID 50 (D): H 7.519 7.519 7.696 -0.177 RESID 51 (L): N 118.893 118.893 120.795 -1.902 RESID 51 (L): HA 3.912 3.912 3.980 -0.068 RESID 51 (L): C 178.254 178.254 178.144 0.110 RESID 51 (L): CA 58.129 58.129 57.606 0.523 RESID 51 (L): CB 41.397 41.397 42.014 -0.617 RESID 51 (L): H 7.444 7.444 7.718 -0.274 RESID 52 (R): N 117.366 117.366 118.614 -1.248 RESID 52 (R): HA 3.910 3.910 3.877 0.033 RESID 52 (R): C 178.886 178.886 178.370 0.516 RESID 52 (R): CA 60.285 60.285 60.050 0.235 RESID 52 (R): CB 29.818 29.818 30.085 -0.267 RESID 52 (R): H 7.757 7.757 7.706 0.051 RESID 53 (T): N 118.266 118.266 116.925 1.341 RESID 53 (T): HA 3.924 3.924 3.997 -0.073 RESID 53 (T): C 176.626 176.626 176.320 0.306 RESID 53 (T): CA 67.001 67.001 67.130 -0.130 RESID 53 (T): CB 68.759 68.759 68.404 0.355 RESID 53 (T): H 7.973 7.973 8.036 -0.063 RESID 54 (L): N 122.030 122.030 121.324 0.706 RESID 54 (L): HA 3.809 3.809 3.221 0.588 RESID 54 (L): C 177.755 177.755 178.219 -0.464 RESID 54 (L): CA 57.823 57.823 58.014 -0.191 RESID 54 (L): CB 43.089 43.089 40.820 2.269 RESID 54 (L): H 8.355 8.355 7.909 0.446 RESID 55 (A): N 122.634 122.634 120.199 2.435 RESID 55 (A): HA 3.892 3.892 3.937 -0.045 RESID 55 (A): C 179.192 179.192 179.167 0.025 RESID 55 (A): CA 56.505 56.505 55.261 1.244 RESID 55 (A): CB 17.164 17.164 17.950 -0.786 RESID 55 (A): H 8.195 8.195 7.721 0.474 RESID 56 (V): N 118.079 118.079 117.649 0.430 RESID 56 (V): HA 3.861 3.861 3.736 0.125 RESID 56 (V): C 180.389 180.389 177.812 2.577 RESID 56 (V): CA 66.587 66.587 65.624 0.963 RESID 56 (V): CB 31.693 31.693 31.451 0.242 RESID 56 (V): H 7.402 7.402 7.093 0.309 RESID 57 (I): N 122.536 122.536 119.095 3.441 RESID 57 (I): HA 3.604 3.604 3.604 0.000 RESID 57 (I): C 177.942 177.942 177.843 0.099 RESID 57 (I): CA 65.843 65.843 64.667 1.176 RESID 57 (I): CB 38.386 38.386 37.797 0.589 RESID 57 (I): H 7.893 7.893 7.521 0.372 RESID 58 (Y): N 117.060 117.060 116.394 0.666 RESID 58 (Y): HA 4.131 4.131 4.489 -0.358 RESID 58 (Y): C 174.728 174.728 175.672 -0.944 RESID 58 (Y): CA 60.764 60.764 56.792 3.972 RESID 58 (Y): CB 39.027 39.027 37.979 1.048 RESID 58 (Y): H 8.319 8.319 7.610 0.709 RESID 59 (D): N 122.545 122.545 118.602 3.943 RESID 59 (D): HA 4.350 4.350 4.347 0.003 RESID 59 (D): C 174.853 174.853 174.831 0.022 RESID 59 (D): CA 55.113 55.113 55.253 -0.140 RESID 59 (D): CB 39.812 39.812 39.525 0.287 RESID 59 (D): H 8.177 8.177 7.793 0.384 RESID 60 (Q): N 116.007 116.007 118.784 -2.777 RESID 60 (Q): HA 4.730 4.730 4.644 0.086 RESID 60 (Q): C 174.853 174.853 174.221 0.632 RESID 60 (Q): CA 53.513 53.513 53.952 -0.439 RESID 60 (Q): CB 34.384 34.384 33.229 1.155 RESID 60 (Q): H 8.424 8.424 8.020 0.404 RESID 61 (S): N 116.009 116.009 119.012 -3.003 RESID 61 (S): HA 4.783 4.783 4.607 0.176 RESID 61 (S): CA 56.443 56.443 56.722 -0.279 RESID 61 (S): CB 62.811 62.811 63.458 -0.647 RESID 61 (S): H 8.424 8.424 8.405 0.019 RESID 62 (P): HA 4.036 4.036 4.044 -0.008 RESID 62 (P): C 179.161 179.161 178.628 0.533 RESID 62 (P): CA 66.496 66.496 66.173 0.323 RESID 62 (P): CB 31.780 31.780 31.765 0.015 RESID 63 (S): N 114.103 114.103 112.968 1.135 RESID 63 (S): HA 4.838 4.838 4.133 0.705 RESID 63 (S): C 176.141 176.141 176.816 -0.675 RESID 63 (S): CB 62.293 62.293 62.540 -0.247 RESID 63 (S): H 8.596 8.596 8.395 0.201 RESID 64 (V): N 125.461 125.461 119.216 6.245 RESID 64 (V): HA 3.561 3.561 4.013 -0.452 RESID 64 (V): C 178.754 178.754 177.823 0.931 RESID 64 (V): CA 66.432 66.432 64.645 1.787 RESID 64 (V): CB 32.017 32.017 31.400 0.617 RESID 64 (V): H 7.381 7.381 7.422 -0.041 RESID 65 (L): N 121.843 121.843 122.565 -0.722 RESID 65 (L): HA 3.899 3.899 4.319 -0.420 RESID 65 (L): C 178.836 178.836 178.842 -0.006 RESID 65 (L): CA 57.312 57.312 58.025 -0.713 RESID 65 (L): CB 41.255 41.255 40.907 0.347 RESID 65 (L): H 8.437 8.437 8.659 -0.222 RESID 66 (T): N 115.794 115.794 115.715 0.079 RESID 66 (T): HA 3.321 3.321 3.854 -0.533 RESID 66 (T): C 175.591 175.591 176.516 -0.925 RESID 66 (T): CA 69.056 69.056 67.329 1.727 RESID 66 (T): CB 67.992 67.992 68.376 -0.384 RESID 66 (T): H 8.079 8.079 8.101 -0.022 RESID 67 (E): N 118.543 118.543 121.382 -2.839 RESID 67 (E): HA 3.841 3.841 3.763 0.078 RESID 67 (E): C 179.342 179.342 178.964 0.378 RESID 67 (E): CA 59.225 59.225 59.806 -0.581 RESID 67 (E): CB 28.921 28.921 29.127 -0.206 RESID 67 (E): H 7.594 7.594 8.234 -0.640 RESID 68 (Q): N 120.882 120.882 118.921 1.961 RESID 68 (Q): HA 3.700 3.700 3.603 0.097 RESID 68 (Q): C 177.403 177.403 177.843 -0.440 RESID 68 (Q): CA 58.394 58.394 58.233 0.161 RESID 68 (Q): CB 28.374 28.374 27.879 0.495 RESID 68 (Q): H 7.847 7.847 7.999 -0.152 RESID 69 (L): N 118.421 118.421 119.123 -0.702 RESID 69 (L): HA 3.473 3.473 3.667 -0.194 RESID 69 (L): C 180.177 180.177 179.598 0.579 RESID 69 (L): CA 58.413 58.413 57.321 1.093 RESID 69 (L): CB 40.971 40.971 40.918 0.053 RESID 69 (L): H 7.986 7.986 7.244 0.742 RESID 70 (I): N 121.346 121.346 120.410 0.936 RESID 70 (I): HA 4.160 4.160 3.935 0.225 RESID 70 (I): C 180.910 180.910 178.445 2.465 RESID 70 (I): CA 65.050 65.050 64.804 0.246 RESID 70 (I): CB 38.345 38.345 37.943 0.402 RESID 70 (I): H 8.262 8.262 8.317 -0.055 RESID 71 (S): N 120.236 120.236 115.709 4.527 RESID 71 (S): HA 4.273 4.273 4.240 0.033 RESID 71 (S): C 177.045 177.045 176.168 0.877 RESID 71 (S): CA 62.544 62.544 61.685 0.859 RESID 71 (S): CB 62.839 62.839 62.962 -0.123 RESID 71 (S): H 8.388 8.388 8.163 0.225 RESID 72 (W): N 119.364 119.364 118.989 0.375 RESID 72 (W): HA 4.926 4.926 4.647 0.279 RESID 72 (W): C 176.839 176.839 177.060 -0.221 RESID 72 (W): CA 55.764 55.764 56.001 -0.237 RESID 72 (W): CB 31.264 31.264 29.233 2.031 RESID 72 (W): H 8.066 8.066 8.132 -0.066 RESID 73 (G): N 106.514 106.514 105.592 0.922 RESID 73 (G): C 174.697 174.697 175.057 -0.360 RESID 73 (G): CA 45.403 45.403 46.180 -0.777 RESID 73 (G): H 8.242 8.242 7.597 0.645 RESID 74 (V): N 114.793 114.793 117.833 -3.040 RESID 74 (V): HA 4.197 4.197 4.068 0.129 RESID 74 (V): C 174.015 174.015 175.580 -1.565 RESID 74 (V): CA 63.113 63.113 64.894 -1.781 RESID 74 (V): CB 32.849 32.849 32.629 0.220 RESID 74 (V): H 7.834 7.834 7.889 -0.055 RESID 75 (L): N 118.357 118.357 118.627 -0.270 RESID 75 (L): HA 4.911 4.911 5.204 -0.293 RESID 75 (L): C 175.022 175.022 175.214 -0.192 RESID 75 (L): CA 52.632 52.632 52.703 -0.071 RESID 75 (L): CB 47.158 47.158 45.521 1.637 RESID 75 (L): H 6.898 6.898 7.724 -0.826 RESID 76 (D): N 122.400 122.400 122.475 -0.075 RESID 76 (D): HA 4.603 4.603 4.862 -0.259 RESID 76 (D): C 176.384 176.384 177.108 -0.724 RESID 76 (D): CA 54.383 54.383 52.583 1.800 RESID 76 (D): CB 43.227 43.227 44.083 -0.856 RESID 76 (D): H 8.412 8.412 8.754 -0.342 RESID 77 (A): N 123.828 123.828 123.828 0.000 RESID 77 (A): HA 4.054 4.054 4.037 0.017 RESID 77 (A): C 179.068 179.068 178.878 0.190 RESID 77 (A): CA 54.731 54.731 55.032 -0.301 RESID 77 (A): CB 18.749 18.749 19.023 -0.274 RESID 77 (A): H 8.601 8.601 8.678 -0.077 RESID 78 (D): N 118.882 118.882 118.509 0.373 RESID 78 (D): HA 4.513 4.513 4.208 0.305 RESID 78 (D): C 174.868 174.868 177.801 -2.933 RESID 78 (D): CA 56.278 56.278 56.843 -0.565 RESID 78 (D): CB 40.908 40.908 39.759 1.149 RESID 78 (D): H 8.791 8.791 8.319 0.472 RESID 79 (A): N 121.027 121.027 123.147 -2.120 RESID 79 (A): HA 4.001 4.001 3.951 0.050 RESID 79 (A): C 178.803 178.803 179.223 -0.420 RESID 79 (A): CA 54.391 54.391 54.864 -0.473 RESID 79 (A): CB 19.920 19.920 18.671 1.249 RESID 79 (A): H 8.287 8.287 7.561 0.726 RESID 80 (R): N 115.805 115.805 116.501 -0.696 RESID 80 (R): HA 3.924 3.924 3.928 -0.004 RESID 80 (R): C 178.254 178.254 177.624 0.630 RESID 80 (R): CA 59.229 59.229 58.909 0.320 RESID 80 (R): CB 30.257 30.257 29.724 0.534 RESID 80 (R): H 7.689 7.689 8.232 -0.543 RESID 81 (R): N 117.554 117.554 121.420 -3.866 RESID 81 (R): HA 4.206 4.206 3.933 0.273 RESID 81 (R): C 177.214 177.214 178.777 -1.563 RESID 81 (R): CA 57.693 57.693 57.959 -0.266 RESID 81 (R): CB 30.242 30.242 29.793 0.449 RESID 81 (R): H 7.782 7.782 7.810 -0.028 RESID 82 (A): N 121.590 121.590 122.468 -0.878 RESID 82 (A): HA 4.279 4.279 4.134 0.145 RESID 82 (A): C 177.798 177.798 178.624 -0.826 RESID 82 (A): CA 53.255 53.255 54.779 -1.524 RESID 82 (A): CB 19.563 19.563 18.872 0.691 RESID 82 (A): H 7.875 7.875 8.050 -0.175 RESID 83 (V): N 114.483 114.483 111.609 2.874 RESID 83 (V): HA 4.141 4.141 4.304 -0.163 RESID 83 (V): C 175.572 175.572 175.359 0.213 RESID 83 (V): CA 62.041 62.041 60.605 1.436 RESID 83 (V): CB 32.781 32.781 30.846 1.935 RESID 83 (V): H 7.503 7.503 7.685 -0.182 RESID 84 (A): N 125.870 125.870 120.726 5.144 RESID 84 (A): HA 4.321 4.321 3.862 0.459 RESID 84 (A): C 177.696 177.696 176.761 0.935 RESID 84 (A): CA 52.771 52.771 53.233 -0.463 RESID 84 (A): CB 19.512 19.512 17.198 2.314 RESID 84 (A): H 7.876 7.876 7.601 0.275 RESID 85 (S): N 114.965 114.965 113.233 1.732 RESID 85 (S): HA 4.396 4.396 5.315 -0.919 RESID 85 (S): CA 58.393 58.393 56.956 1.437 RESID 85 (S): CB 63.915 63.915 63.835 0.080 RESID 85 (S): H 8.521 8.521 7.846 0.675 RESID 86 (H): HA 4.666 4.666 4.443 0.223 RESID 86 (H): C 174.868 174.868 176.340 -1.472 RESID 86 (H): CA 56.321 56.321 60.141 -3.820 RESID 86 (H): CB 30.312 30.312 30.759 -0.446 RESID 87 (D): N 121.205 121.205 116.339 4.866 RESID 87 (D): HA 4.603 4.603 4.805 -0.202 RESID 87 (D): C 175.917 175.917 175.655 0.262 RESID 87 (D): CA 54.577 54.577 54.667 -0.090 RESID 87 (D): CB 41.256 41.256 42.526 -1.270 RESID 87 (D): H 8.326 8.326 8.643 -0.317 RESID 88 (E): N 121.167 121.167 120.322 0.845 RESID 88 (E): HA 4.317 4.317 4.671 -0.354 RESID 88 (E): C 175.455 175.455 176.011 -0.556 RESID 88 (E): CA 56.372 56.372 56.095 0.277 RESID 88 (E): CB 30.373 30.373 31.069 -0.696 RESID 88 (E): H 8.352 8.352 8.449 -0.097 N HA C CA CB H RESID 6 (K): 0.481 -0.116 -0.428 1.643 -0.223 0.257 RESID 7 (L): -2.730 -0.077 -0.225 0.088 -0.034 0.244 RESID 8 (V): -3.652 -0.187 0.809 0.937 0.582 -0.492 RESID 9 (L): -4.010 -0.260 0.015 0.535 0.765 -0.076 RESID 10 (D): -2.679 0.072 -0.446 -1.847 -0.137 0.133 RESID 11 (L): -1.648 0.063 1.376 -0.772 -0.970 -0.312 RESID 12 (E): 3.709 0.123 1.481 0.643 0.375 0.635 RESID 13 (R): 0.967 -0.042 0.783 -0.311 -0.412 -0.005 RESID 14 (L): -0.845 -0.187 -1.109 0.106 -0.033 -0.132 RESID 15 (A): -0.531 -0.086 0.457 0.681 0.103 -0.229 RESID 16 (T): -6.725 0.117 0.189 -1.136 0.530 0.052 RESID 17 (V): 3.161 -0.089 ----- 1.791 1.131 -0.082 RESID 18 (P): ----- 0.037 0.867 0.678 0.598 ----- RESID 19 (A): 0.180 -0.034 0.048 0.661 0.242 0.257 RESID 20 (E): -0.077 0.084 -0.370 0.658 -0.540 0.595 RESID 21 (K): -1.916 0.384 -0.886 -0.592 0.776 -0.206 RESID 22 (A): -1.638 -0.007 -1.889 -1.442 1.924 -0.215 RESID 23 (G): -0.421 ----- ----- 1.071 ----- 0.198 RESID 24 (P): ----- -0.201 1.192 0.426 -0.175 ----- RESID 25 (L): -0.457 -0.277 -0.612 1.157 0.403 0.151 RESID 26 (Q): 0.190 -0.155 0.973 0.856 -0.398 0.262 RESID 27 (R): 0.272 0.058 0.513 0.757 0.604 0.143 RESID 28 (Y): 1.574 -0.047 0.656 0.628 1.319 0.595 RESID 29 (A): -1.204 -0.113 -0.488 -0.075 0.012 0.262 RESID 30 (A): -2.286 -0.003 1.016 0.216 -0.244 -0.831 RESID 31 (T): -1.310 -0.107 0.173 0.092 -0.009 0.360 RESID 32 (I): -0.802 0.298 0.664 0.630 0.782 -0.405 RESID 33 (Q): 0.595 -0.239 -0.872 0.761 0.762 -0.227 RESID 34 (S): -1.871 0.141 -0.514 -0.684 0.258 -0.231 RESID 35 (Q): -0.134 0.017 -0.282 0.423 0.737 -0.180 RESID 36 (R): -0.822 0.042 -0.307 0.119 0.485 -0.142 RESID 37 (G): 0.727 ----- -0.120 1.133 ----- 0.008 RESID 38 (D): -0.783 -0.184 1.293 0.499 -1.687 -0.181 RESID 39 (Y): -4.812 -0.099 2.883 -0.274 -0.701 -0.476 RESID 40 (N): -5.922 -0.245 1.647 1.596 -0.504 0.371 RESID 41 (G): -2.637 ----- -0.189 1.138 ----- -0.576 RESID 42 (K): -0.246 -0.149 0.749 0.640 0.152 -0.027 RESID 43 (V): -0.630 0.104 0.207 -0.035 0.490 0.002 RESID 44 (L): 0.374 0.034 -0.066 -0.214 1.839 -0.413 RESID 45 (S): 1.350 -0.214 -0.213 1.190 0.506 0.536 RESID 46 (I): -1.952 0.087 -0.223 0.540 1.243 -0.399 RESID 47 (R): 1.118 0.067 0.272 -0.131 1.007 0.485 RESID 48 (Q): 2.841 -0.164 1.964 1.113 -0.057 0.338 RESID 49 (D): -3.165 -0.071 1.106 0.358 -0.162 0.405 RESID 50 (D): -3.231 0.014 -0.719 0.790 0.471 -0.177 RESID 51 (L): -1.902 -0.068 0.110 0.523 -0.617 -0.274 RESID 52 (R): -1.248 0.033 0.516 0.235 -0.267 0.051 RESID 53 (T): 1.341 -0.073 0.306 -0.130 0.355 -0.063 RESID 54 (L): 0.706 0.588 -0.464 -0.191 2.269 0.446 RESID 55 (A): 2.435 -0.045 0.025 1.244 -0.786 0.474 RESID 56 (V): 0.430 0.125 2.577 0.963 0.242 0.309 RESID 57 (I): 3.441 0.000 0.099 1.176 0.589 0.372 RESID 58 (Y): 0.666 -0.358 -0.944 3.972 1.048 0.709 RESID 59 (D): 3.943 0.003 0.022 -0.140 0.287 0.384 RESID 60 (Q): -2.777 0.086 0.632 -0.439 1.155 0.404 RESID 61 (S): -3.003 0.176 ----- -0.279 -0.647 0.019 RESID 62 (P): ----- -0.008 0.533 0.323 0.015 ----- RESID 63 (S): 1.135 0.705 -0.675 ----- -0.247 0.201 RESID 64 (V): 6.245 -0.452 0.931 1.787 0.617 -0.041 RESID 65 (L): -0.722 -0.420 -0.006 -0.713 0.347 -0.222 RESID 66 (T): 0.079 -0.533 -0.925 1.727 -0.384 -0.022 RESID 67 (E): -2.839 0.078 0.378 -0.581 -0.206 -0.640 RESID 68 (Q): 1.961 0.097 -0.440 0.161 0.495 -0.152 RESID 69 (L): -0.702 -0.194 0.579 1.093 0.053 0.742 RESID 70 (I): 0.936 0.225 2.465 0.246 0.402 -0.055 RESID 71 (S): 4.527 0.033 0.877 0.859 -0.123 0.225 RESID 72 (W): 0.375 0.279 -0.221 -0.237 2.031 -0.066 RESID 73 (G): 0.922 ----- -0.360 -0.777 ----- 0.645 RESID 74 (V): -3.040 0.129 -1.565 -1.781 0.220 -0.055 RESID 75 (L): -0.270 -0.293 -0.192 -0.071 1.637 -0.826 RESID 76 (D): -0.075 -0.259 -0.724 1.800 -0.856 -0.342 RESID 77 (A): 0.000 0.017 0.190 -0.301 -0.274 -0.077 RESID 78 (D): 0.373 0.305 -2.933 -0.565 1.149 0.472 RESID 79 (A): -2.120 0.050 -0.420 -0.473 1.249 0.726 RESID 80 (R): -0.696 -0.004 0.630 0.320 0.534 -0.543 RESID 81 (R): -3.866 0.273 -1.563 -0.266 0.449 -0.028 RESID 82 (A): -0.878 0.145 -0.826 -1.524 0.691 -0.175 RESID 83 (V): 2.874 -0.163 0.213 1.436 1.935 -0.182 RESID 84 (A): 5.144 0.459 0.935 -0.463 2.314 0.275 RESID 85 (S): 1.732 -0.919 ----- 1.437 0.080 0.675 RESID 86 (H): ----- 0.223 -1.472 -3.820 -0.446 ----- RESID 87 (D): 4.866 -0.202 0.262 -0.090 -1.270 -0.317 RESID 88 (E): 0.845 -0.354 -0.556 0.277 -0.696 -0.097 DATA CS_STAT_INFO N RMS: 2.437 ppm Count: 79 Average Difference: 0.263 +/- 2.438 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 88 Average Difference: -0.000 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.976 ppm Count: 80 Average Difference: -0.127 +/- 0.974 ppm DATA CS_STAT_INFO CA RMS: 1.050 ppm Count: 83 Average Difference: -0.284 +/- 1.017 ppm DATA CS_STAT_INFO CB RMS: 0.878 ppm Count: 80 Average Difference: -0.340 +/- 0.814 ppm DATA CS_STAT_INFO HN RMS: 0.369 ppm Count: 79 Average Difference: -0.041 +/- 0.369 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 5 (P): HA 4.401 4.401 4.306 0.095 RESID 5 (P): C 176.334 176.334 176.311 0.023 RESID 5 (P): CA 62.783 62.783 63.368 -0.585 RESID 5 (P): CB 32.354 32.354 31.644 0.710 RESID 6 (K): N 121.980 121.980 123.105 -1.125 RESID 6 (K): HA 4.374 4.374 4.278 0.096 RESID 6 (K): C 175.715 175.715 176.371 -0.656 RESID 6 (K): CA 56.172 56.172 55.922 0.250 RESID 6 (K): CB 33.270 33.270 33.338 -0.068 RESID 6 (K): H 8.546 8.546 8.166 0.379 RESID 7 (L): N 125.018 125.018 127.221 -2.203 RESID 7 (L): HA 4.523 4.523 4.485 0.038 RESID 7 (L): C 174.994 174.994 175.463 -0.469 RESID 7 (L): CA 54.050 54.050 54.021 0.029 RESID 7 (L): CB 43.171 43.171 42.448 0.723 RESID 7 (L): H 8.620 8.620 8.186 0.434 RESID 8 (V): N 121.522 121.522 124.776 -3.254 RESID 8 (V): HA 4.547 4.547 4.213 0.334 RESID 8 (V): C 175.042 175.042 175.342 -0.300 RESID 8 (V): CA 61.206 61.206 62.030 -0.824 RESID 8 (V): CB 34.596 34.596 32.321 2.275 RESID 8 (V): H 8.084 8.084 8.522 -0.438 RESID 9 (L): N 126.312 126.312 130.913 -4.601 RESID 9 (L): HA 4.940 4.940 4.516 0.424 RESID 9 (L): C 175.831 175.831 174.929 0.902 RESID 9 (L): CA 53.546 53.546 53.738 -0.192 RESID 9 (L): CB 44.233 44.233 43.243 0.990 RESID 9 (L): H 9.137 9.137 9.098 0.039 RESID 10 (D): N 123.236 123.236 128.175 -4.939 RESID 10 (D): HA 4.848 4.848 4.778 0.070 RESID 10 (D): C 176.685 176.685 176.675 0.010 RESID 10 (D): CA 53.593 53.593 54.596 -1.003 RESID 10 (D): CB 40.820 40.820 41.148 -0.328 RESID 10 (D): H 9.002 9.002 8.384 0.618 RESID 11 (L): N 124.059 124.059 126.681 -2.622 RESID 11 (L): HA 4.066 4.066 4.114 -0.048 RESID 11 (L): C 180.169 180.169 178.833 1.336 RESID 11 (L): CA 57.013 57.013 57.368 -0.355 RESID 11 (L): CB 40.850 40.850 42.117 -1.267 RESID 11 (L): H 8.273 8.273 8.314 -0.041 RESID 12 (E): N 121.967 121.967 119.542 2.425 RESID 12 (E): HA 4.174 4.174 3.988 0.186 RESID 12 (E): C 179.719 179.719 178.722 0.997 RESID 12 (E): CA 59.628 59.628 59.390 0.238 RESID 12 (E): CB 29.560 29.560 29.354 0.206 RESID 12 (E): H 8.273 8.273 7.917 0.356 RESID 13 (R): N 119.595 119.595 119.192 0.403 RESID 13 (R): HA 4.172 4.172 4.140 0.032 RESID 13 (R): C 179.909 179.909 179.363 0.546 RESID 13 (R): CA 57.311 57.311 58.246 -0.935 RESID 13 (R): CB 29.555 29.555 29.910 -0.354 RESID 13 (R): H 8.081 8.081 8.810 -0.729 RESID 14 (L): N 120.325 120.325 120.904 -0.579 RESID 14 (L): HA 3.947 3.947 4.134 -0.187 RESID 14 (L): C 177.166 177.166 178.824 -1.658 RESID 14 (L): CA 57.574 57.574 57.911 -0.337 RESID 14 (L): CB 41.798 41.798 41.831 -0.033 RESID 14 (L): H 8.205 8.205 8.269 -0.064 RESID 15 (A): N 117.835 117.835 118.473 -0.638 RESID 15 (A): HA 4.125 4.125 4.317 -0.192 RESID 15 (A): C 178.500 178.500 178.463 0.037 RESID 15 (A): CA 54.320 54.320 54.249 0.070 RESID 15 (A): CB 18.712 18.712 18.633 0.079 RESID 15 (A): H 7.265 7.265 8.083 -0.818 RESID 16 (T): N 105.967 105.967 112.077 -6.110 RESID 16 (T): HA 4.378 4.378 4.291 0.087 RESID 16 (T): C 174.639 174.639 174.750 -0.111 RESID 16 (T): CA 61.642 61.642 63.317 -1.675 RESID 16 (T): CB 69.957 69.957 69.727 0.230 RESID 16 (T): H 7.530 7.530 7.610 -0.080 RESID 17 (V): N 126.962 126.962 124.045 2.917 RESID 17 (V): HA 3.985 3.985 3.939 0.046 RESID 17 (V): CA 60.535 60.535 60.250 0.285 RESID 17 (V): CB 32.388 32.388 31.286 1.102 RESID 17 (V): H 7.208 7.208 7.223 -0.015 RESID 18 (P): HA 4.268 4.268 4.228 0.040 RESID 18 (P): C 178.094 178.094 177.428 0.666 RESID 18 (P): CA 63.848 63.848 63.283 0.565 RESID 18 (P): CB 32.711 32.711 32.417 0.294 RESID 19 (A): N 128.383 128.383 128.304 0.079 RESID 19 (A): HA 3.944 3.944 4.075 -0.131 RESID 19 (A): C 180.008 180.008 179.983 0.025 RESID 19 (A): CA 55.317 55.317 54.873 0.444 RESID 19 (A): CB 18.914 18.914 18.630 0.284 RESID 19 (A): H 8.872 8.872 8.631 0.241 RESID 20 (E): N 118.522 118.522 117.847 0.675 RESID 20 (E): HA 4.114 4.114 4.074 0.040 RESID 20 (E): C 177.573 177.573 177.646 -0.073 RESID 20 (E): CA 59.636 59.636 58.796 0.840 RESID 20 (E): CB 28.838 28.838 29.427 -0.589 RESID 20 (E): H 9.459 9.459 8.883 0.576 RESID 21 (K): N 115.147 115.147 117.446 -2.299 RESID 21 (K): HA 4.652 4.652 4.403 0.249 RESID 21 (K): C 177.045 177.045 177.176 -0.131 RESID 21 (K): CA 56.987 56.987 57.337 -0.350 RESID 21 (K): CB 33.952 33.952 33.863 0.089 RESID 21 (K): H 7.441 7.441 7.808 -0.367 RESID 22 (A): N 119.898 119.898 120.242 -0.344 RESID 22 (A): HA 4.144 4.144 4.764 -0.620 RESID 22 (A): C 177.520 177.520 178.678 -1.158 RESID 22 (A): CA 53.181 53.181 51.719 1.462 RESID 22 (A): CB 20.231 20.231 19.543 0.688 RESID 22 (A): H 8.096 8.096 8.310 -0.214 RESID 23 (G): N 107.148 107.148 109.444 -2.296 RESID 23 (G): CA 49.012 49.012 48.115 0.896 RESID 23 (G): H 8.484 8.484 8.203 0.281 RESID 24 (P): HA 4.174 4.174 4.432 -0.258 RESID 24 (P): C 179.318 179.318 178.156 1.162 RESID 24 (P): CA 65.953 65.953 65.264 0.689 RESID 24 (P): CB 31.371 31.371 31.392 -0.021 RESID 25 (L): N 118.416 118.416 120.257 -1.841 RESID 25 (L): HA 4.356 4.356 4.581 -0.225 RESID 25 (L): C 177.871 177.871 178.779 -0.908 RESID 25 (L): CA 57.935 57.935 56.792 1.143 RESID 25 (L): CB 42.350 42.350 41.590 0.760 RESID 25 (L): H 7.394 7.394 7.637 -0.243 RESID 26 (Q): N 119.819 119.819 118.886 0.933 RESID 26 (Q): HA 3.894 3.894 3.983 -0.089 RESID 26 (Q): C 179.865 179.865 178.693 1.172 RESID 26 (Q): CA 59.771 59.771 59.692 0.079 RESID 26 (Q): CB 27.554 27.554 28.440 -0.886 RESID 26 (Q): H 8.885 8.885 8.668 0.217 RESID 27 (R): N 119.761 119.761 120.111 -0.350 RESID 27 (R): HA 4.141 4.141 4.020 0.121 RESID 27 (R): C 178.950 178.950 178.683 0.267 RESID 27 (R): CA 59.636 59.636 59.746 -0.110 RESID 27 (R): CB 30.416 30.416 30.211 0.205 RESID 27 (R): H 8.694 8.694 8.138 0.556 RESID 28 (Y): N 122.540 122.540 120.839 1.701 RESID 28 (Y): HA 4.171 4.171 4.238 -0.067 RESID 28 (Y): C 177.843 177.843 177.482 0.361 RESID 28 (Y): CA 62.278 62.278 61.146 1.132 RESID 28 (Y): CB 39.713 39.713 38.450 1.263 RESID 28 (Y): H 8.211 8.211 8.299 -0.088 RESID 29 (A): N 120.477 120.477 121.396 -0.919 RESID 29 (A): HA 3.762 3.762 3.980 -0.218 RESID 29 (A): C 178.739 178.739 179.430 -0.691 RESID 29 (A): CA 55.185 55.185 55.346 -0.161 RESID 29 (A): CB 17.929 17.929 17.954 -0.025 RESID 29 (A): H 9.065 9.065 8.782 0.283 RESID 30 (A): N 118.596 118.596 120.457 -1.861 RESID 30 (A): HA 4.287 4.287 4.428 -0.141 RESID 30 (A): C 180.895 180.895 179.641 1.254 RESID 30 (A): CA 55.076 55.076 54.665 0.411 RESID 30 (A): CB 18.086 18.086 18.450 -0.364 RESID 30 (A): H 7.741 7.741 8.453 -0.712 RESID 31 (T): N 116.024 116.024 116.754 -0.730 RESID 31 (T): HA 3.995 3.995 4.014 -0.019 RESID 31 (T): C 176.687 176.687 176.453 0.234 RESID 31 (T): CA 66.452 66.452 67.436 -0.984 RESID 31 (T): CB 68.867 68.867 68.436 0.431 RESID 31 (T): H 7.914 7.914 7.666 0.248 RESID 32 (I): N 121.094 121.094 122.795 -1.701 RESID 32 (I): HA 3.815 3.815 3.942 -0.127 RESID 32 (I): C 178.583 178.583 178.276 0.307 RESID 32 (I): CA 64.153 64.153 65.212 -1.059 RESID 32 (I): CB 36.940 36.940 37.546 -0.606 RESID 32 (I): H 7.846 7.846 8.411 -0.565 RESID 33 (Q): N 119.832 119.832 118.268 1.564 RESID 33 (Q): HA 3.839 3.839 3.914 -0.075 RESID 33 (Q): C 178.264 178.264 178.587 -0.323 RESID 33 (Q): CA 59.858 59.858 59.247 0.611 RESID 33 (Q): CB 29.365 29.365 28.344 1.021 RESID 33 (Q): H 8.374 8.374 8.506 -0.132 RESID 34 (S): N 112.726 112.726 115.677 -2.951 RESID 34 (S): HA 4.333 4.333 4.138 0.195 RESID 34 (S): C 176.817 176.817 177.342 -0.525 RESID 34 (S): CA 60.915 60.915 61.384 -0.469 RESID 34 (S): CB 63.235 63.235 62.867 0.368 RESID 34 (S): H 7.816 7.816 7.872 -0.056 RESID 35 (Q): N 120.724 120.724 120.458 0.266 RESID 35 (Q): HA 4.194 4.194 4.103 0.091 RESID 35 (Q): C 177.930 177.930 177.715 0.215 RESID 35 (Q): CA 58.109 58.109 58.481 -0.372 RESID 35 (Q): CB 29.188 29.188 28.827 0.361 RESID 35 (Q): H 8.034 8.034 8.191 -0.157 RESID 36 (R): N 116.267 116.267 118.673 -2.406 RESID 36 (R): HA 4.398 4.398 4.434 -0.036 RESID 36 (R): C 177.013 177.013 176.628 0.385 RESID 36 (R): CA 56.424 56.424 56.119 0.305 RESID 36 (R): CB 31.418 31.418 31.331 0.087 RESID 36 (R): H 8.091 8.091 7.844 0.247 RESID 37 (G): N 109.299 109.299 109.211 0.088 RESID 37 (G): C 173.661 173.661 173.805 -0.144 RESID 37 (G): CA 46.270 46.270 45.211 1.059 RESID 37 (G): H 7.972 7.972 7.773 0.199 RESID 38 (D): N 119.246 119.246 121.329 -2.083 RESID 38 (D): HA 4.715 4.715 4.438 0.277 RESID 38 (D): C 175.405 175.405 175.437 -0.032 RESID 38 (D): CA 53.171 53.171 53.566 -0.395 RESID 38 (D): CB 41.640 41.640 42.495 -0.855 RESID 38 (D): H 7.838 7.838 8.422 -0.584 RESID 39 (Y): N 121.210 121.210 118.406 2.804 RESID 39 (Y): HA 4.527 4.527 4.820 -0.293 RESID 39 (Y): C 176.937 176.937 173.964 2.973 RESID 39 (Y): CA 58.128 58.128 56.155 1.973 RESID 39 (Y): CB 38.588 38.588 38.923 -0.335 RESID 39 (Y): H 8.202 8.202 7.610 0.592 RESID 40 (N): N 120.622 120.622 119.942 0.680 RESID 40 (N): HA 4.619 4.619 4.874 -0.255 RESID 40 (N): C 175.853 175.853 176.071 -0.218 RESID 40 (N): CA 54.383 54.383 52.337 2.046 RESID 40 (N): CB 39.506 39.506 39.132 0.374 RESID 40 (N): H 8.393 8.393 7.766 0.627 RESID 41 (G): N 107.971 107.971 108.760 -0.789 RESID 41 (G): C 173.926 173.926 174.364 -0.438 RESID 41 (G): CA 45.930 45.930 45.026 0.904 RESID 41 (G): H 8.103 8.103 8.333 -0.230 RESID 42 (K): N 119.472 119.472 119.120 0.352 RESID 42 (K): HA 4.489 4.489 4.334 0.155 RESID 42 (K): C 176.201 176.201 175.908 0.293 RESID 42 (K): CA 57.709 57.709 57.651 0.058 RESID 42 (K): CB 34.345 34.345 33.686 0.659 RESID 42 (K): H 8.652 8.652 8.239 0.413 RESID 43 (V): N 112.852 112.852 112.155 0.697 RESID 43 (V): HA 5.330 5.330 4.970 0.360 RESID 43 (V): C 174.906 174.906 174.355 0.551 RESID 43 (V): CA 59.264 59.264 60.187 -0.923 RESID 43 (V): CB 35.953 35.953 35.290 0.663 RESID 43 (V): H 7.840 7.840 7.287 0.553 RESID 44 (L): N 123.642 123.642 124.966 -1.324 RESID 44 (L): HA 4.789 4.789 4.884 -0.095 RESID 44 (L): C 175.260 175.260 175.301 -0.041 RESID 44 (L): CA 53.876 53.876 53.762 0.114 RESID 44 (L): CB 47.498 47.498 46.291 1.206 RESID 44 (L): H 8.610 8.610 9.142 -0.532 RESID 45 (S): N 124.267 124.267 122.867 1.400 RESID 45 (S): HA 5.052 5.052 4.844 0.208 RESID 45 (S): C 174.246 174.246 174.413 -0.167 RESID 45 (S): CA 58.852 58.852 58.297 0.555 RESID 45 (S): CB 63.509 63.509 62.696 0.813 RESID 45 (S): H 9.111 9.111 8.639 0.472 RESID 46 (I): N 118.924 118.924 122.726 -3.802 RESID 46 (I): HA 4.780 4.780 4.648 0.132 RESID 46 (I): C 174.199 174.199 174.387 -0.188 RESID 46 (I): CA 59.602 59.602 59.468 0.134 RESID 46 (I): CB 41.595 41.595 40.172 1.423 RESID 46 (I): H 8.542 8.542 8.943 -0.401 RESID 47 (R): N 119.572 119.572 119.078 0.494 RESID 47 (R): HA 4.865 4.865 4.695 0.170 RESID 47 (R): C 178.511 178.511 177.889 0.622 RESID 47 (R): CA 54.508 54.508 54.904 -0.396 RESID 47 (R): CB 33.318 33.318 31.275 2.043 RESID 47 (R): H 9.488 9.488 8.261 1.227 RESID 48 (Q): N 122.809 122.809 121.388 1.421 RESID 48 (Q): HA 3.818 3.818 3.932 -0.114 RESID 48 (Q): C 178.972 178.972 178.266 0.706 RESID 48 (Q): CA 60.527 60.527 59.805 0.722 RESID 48 (Q): CB 28.284 28.284 28.664 -0.380 RESID 48 (Q): H 9.350 9.350 8.947 0.403 RESID 49 (D): N 115.682 115.682 118.555 -2.873 RESID 49 (D): HA 4.360 4.360 4.422 -0.062 RESID 49 (D): C 178.758 178.758 178.215 0.543 RESID 49 (D): CA 57.357 57.357 57.001 0.356 RESID 49 (D): CB 40.483 40.483 40.477 0.006 RESID 49 (D): H 8.855 8.855 8.448 0.407 RESID 50 (D): N 117.926 117.926 120.029 -2.103 RESID 50 (D): HA 4.612 4.612 4.362 0.250 RESID 50 (D): C 177.865 177.865 178.224 -0.359 RESID 50 (D): CA 58.075 58.075 57.226 0.849 RESID 50 (D): CB 41.639 41.639 40.732 0.907 RESID 50 (D): H 7.519 7.519 8.258 -0.739 RESID 51 (L): N 118.893 118.893 121.237 -2.344 RESID 51 (L): HA 3.912 3.912 4.047 -0.135 RESID 51 (L): C 178.254 178.254 178.138 0.116 RESID 51 (L): CA 58.129 58.129 57.204 0.925 RESID 51 (L): CB 41.397 41.397 41.966 -0.569 RESID 51 (L): H 7.444 7.444 7.990 -0.546 RESID 52 (R): N 117.366 117.366 119.300 -1.934 RESID 52 (R): HA 3.910 3.910 3.818 0.092 RESID 52 (R): C 178.886 178.886 178.442 0.444 RESID 52 (R): CA 60.285 60.285 60.222 0.062 RESID 52 (R): CB 29.818 29.818 30.100 -0.282 RESID 52 (R): H 7.757 7.757 8.224 -0.467 RESID 53 (T): N 118.266 118.266 116.114 2.152 RESID 53 (T): HA 3.924 3.924 3.958 -0.034 RESID 53 (T): C 176.626 176.626 176.428 0.198 RESID 53 (T): CA 67.001 67.001 66.418 0.583 RESID 53 (T): CB 68.759 68.759 68.790 -0.030 RESID 53 (T): H 7.973 7.973 7.701 0.272 RESID 54 (L): N 122.030 122.030 121.542 0.488 RESID 54 (L): HA 3.809 3.809 3.478 0.331 RESID 54 (L): C 177.755 177.755 178.376 -0.621 RESID 54 (L): CA 57.823 57.823 57.693 0.130 RESID 54 (L): CB 43.089 43.089 41.363 1.726 RESID 54 (L): H 8.355 8.355 7.793 0.562 RESID 55 (A): N 122.634 122.634 119.877 2.757 RESID 55 (A): HA 3.892 3.892 3.925 -0.033 RESID 55 (A): C 179.192 179.192 179.061 0.131 RESID 55 (A): CA 56.505 56.505 55.158 1.347 RESID 55 (A): CB 17.164 17.164 18.151 -0.987 RESID 55 (A): H 8.195 8.195 8.396 -0.201 RESID 56 (V): N 118.079 118.079 117.019 1.060 RESID 56 (V): HA 3.861 3.861 3.758 0.103 RESID 56 (V): C 180.389 180.389 178.442 1.947 RESID 56 (V): CA 66.587 66.587 65.784 0.803 RESID 56 (V): CB 31.693 31.693 31.217 0.476 RESID 56 (V): H 7.402 7.402 7.401 0.001 RESID 57 (I): N 122.536 122.536 120.208 2.328 RESID 57 (I): HA 3.604 3.604 3.656 -0.052 RESID 57 (I): C 177.942 177.942 176.460 1.482 RESID 57 (I): CA 65.843 65.843 64.166 1.677 RESID 57 (I): CB 38.386 38.386 37.416 0.970 RESID 57 (I): H 7.893 7.893 7.293 0.600 RESID 58 (Y): N 117.060 117.060 115.311 1.749 RESID 58 (Y): HA 4.131 4.131 4.655 -0.524 RESID 58 (Y): C 174.728 174.728 175.273 -0.545 RESID 58 (Y): CA 60.764 60.764 55.537 5.227 RESID 58 (Y): CB 39.027 39.027 37.909 1.118 RESID 58 (Y): H 8.319 8.319 7.035 1.284 RESID 59 (D): N 122.545 122.545 116.945 5.600 RESID 59 (D): HA 4.350 4.350 4.291 0.059 RESID 59 (D): C 174.853 174.853 175.139 -0.286 RESID 59 (D): CA 55.113 55.113 55.863 -0.750 RESID 59 (D): CB 39.812 39.812 39.636 0.176 RESID 59 (D): H 8.177 8.177 7.861 0.316 RESID 60 (Q): N 116.007 116.007 117.948 -1.941 RESID 60 (Q): HA 4.730 4.730 4.649 0.081 RESID 60 (Q): C 174.853 174.853 175.175 -0.322 RESID 60 (Q): CA 53.513 53.513 54.332 -0.819 RESID 60 (Q): CB 34.384 34.384 30.392 3.992 RESID 60 (Q): H 8.424 8.424 7.966 0.458 RESID 61 (S): N 116.009 116.009 119.275 -3.266 RESID 61 (S): HA 4.783 4.783 4.578 0.205 RESID 61 (S): CA 56.443 56.443 55.438 1.005 RESID 61 (S): CB 62.811 62.811 64.092 -1.281 RESID 61 (S): H 8.424 8.424 8.666 -0.242 RESID 62 (P): HA 4.036 4.036 4.114 -0.078 RESID 62 (P): C 179.161 179.161 178.490 0.671 RESID 62 (P): CA 66.496 66.496 65.455 1.041 RESID 62 (P): CB 31.780 31.780 31.747 0.033 RESID 63 (S): N 114.103 114.103 113.829 0.274 RESID 63 (S): HA 4.838 4.838 4.158 0.680 RESID 63 (S): C 176.141 176.141 176.814 -0.673 RESID 63 (S): CB 62.293 62.293 62.738 -0.445 RESID 63 (S): H 8.596 8.596 8.038 0.558 RESID 64 (V): N 125.461 125.461 122.315 3.146 RESID 64 (V): HA 3.561 3.561 3.699 -0.138 RESID 64 (V): C 178.754 178.754 177.652 1.102 RESID 64 (V): CA 66.432 66.432 65.711 0.721 RESID 64 (V): CB 32.017 32.017 31.760 0.257 RESID 64 (V): H 7.381 7.381 7.481 -0.100 RESID 65 (L): N 121.843 121.843 121.160 0.683 RESID 65 (L): HA 3.899 3.899 3.897 0.002 RESID 65 (L): C 178.836 178.836 178.760 0.076 RESID 65 (L): CA 57.312 57.312 58.724 -1.412 RESID 65 (L): CB 41.255 41.255 40.987 0.268 RESID 65 (L): H 8.437 8.437 8.802 -0.365 RESID 66 (T): N 115.794 115.794 114.570 1.224 RESID 66 (T): HA 3.321 3.321 3.825 -0.504 RESID 66 (T): C 175.591 175.591 176.940 -1.349 RESID 66 (T): CA 69.056 69.056 67.252 1.804 RESID 66 (T): CB 67.992 67.992 68.243 -0.251 RESID 66 (T): H 8.079 8.079 8.065 0.014 RESID 67 (E): N 118.543 118.543 121.097 -2.554 RESID 67 (E): HA 3.841 3.841 3.955 -0.114 RESID 67 (E): C 179.342 179.342 179.009 0.333 RESID 67 (E): CA 59.225 59.225 59.293 -0.068 RESID 67 (E): CB 28.921 28.921 29.137 -0.216 RESID 67 (E): H 7.594 7.594 7.585 0.009 RESID 68 (Q): N 120.882 120.882 119.878 1.004 RESID 68 (Q): HA 3.700 3.700 3.801 -0.101 RESID 68 (Q): C 177.403 177.403 177.950 -0.547 RESID 68 (Q): CA 58.394 58.394 58.191 0.202 RESID 68 (Q): CB 28.374 28.374 27.945 0.429 RESID 68 (Q): H 7.847 7.847 8.154 -0.307 RESID 69 (L): N 118.421 118.421 119.746 -1.325 RESID 69 (L): HA 3.473 3.473 3.438 0.035 RESID 69 (L): C 180.177 180.177 179.017 1.160 RESID 69 (L): CA 58.413 58.413 57.360 1.053 RESID 69 (L): CB 40.971 40.971 40.799 0.172 RESID 69 (L): H 7.986 7.986 7.497 0.489 RESID 70 (I): N 121.346 121.346 119.790 1.556 RESID 70 (I): HA 4.160 4.160 3.758 0.402 RESID 70 (I): C 180.910 180.910 178.522 2.388 RESID 70 (I): CA 65.050 65.050 65.183 -0.133 RESID 70 (I): CB 38.345 38.345 37.790 0.555 RESID 70 (I): H 8.262 8.262 8.316 -0.054 RESID 71 (S): N 120.236 120.236 115.015 5.221 RESID 71 (S): HA 4.273 4.273 4.229 0.044 RESID 71 (S): C 177.045 177.045 176.208 0.837 RESID 71 (S): CA 62.544 62.544 61.620 0.924 RESID 71 (S): CB 62.839 62.839 63.047 -0.208 RESID 71 (S): H 8.388 8.388 7.846 0.542 RESID 72 (W): N 119.364 119.364 119.768 -0.404 RESID 72 (W): HA 4.926 4.926 4.617 0.309 RESID 72 (W): C 176.839 176.839 176.897 -0.058 RESID 72 (W): CA 55.764 55.764 56.970 -1.206 RESID 72 (W): CB 31.264 31.264 28.766 2.498 RESID 72 (W): H 8.066 8.066 8.251 -0.185 RESID 73 (G): N 106.514 106.514 105.618 0.896 RESID 73 (G): C 174.697 174.697 175.126 -0.429 RESID 73 (G): CA 45.403 45.403 45.208 0.195 RESID 73 (G): H 8.242 8.242 7.632 0.610 RESID 74 (V): N 114.793 114.793 119.915 -5.122 RESID 74 (V): HA 4.197 4.197 4.158 0.039 RESID 74 (V): C 174.015 174.015 175.755 -1.740 RESID 74 (V): CA 63.113 63.113 64.131 -1.018 RESID 74 (V): CB 32.849 32.849 32.596 0.253 RESID 74 (V): H 7.834 7.834 8.342 -0.508 RESID 75 (L): N 118.357 118.357 114.217 4.140 RESID 75 (L): HA 4.911 4.911 4.725 0.186 RESID 75 (L): C 175.022 175.022 175.496 -0.474 RESID 75 (L): CA 52.632 52.632 52.720 -0.088 RESID 75 (L): CB 47.158 47.158 44.186 2.972 RESID 75 (L): H 6.898 6.898 7.215 -0.317 RESID 76 (D): N 122.400 122.400 118.776 3.624 RESID 76 (D): HA 4.603 4.603 4.598 0.005 RESID 76 (D): C 176.384 176.384 177.300 -0.916 RESID 76 (D): CA 54.383 54.383 53.942 0.441 RESID 76 (D): CB 43.227 43.227 42.479 0.748 RESID 76 (D): H 8.412 8.412 8.538 -0.126 RESID 77 (A): N 123.828 123.828 126.369 -2.541 RESID 77 (A): HA 4.054 4.054 4.116 -0.062 RESID 77 (A): C 179.068 179.068 178.953 0.115 RESID 77 (A): CA 54.731 54.731 54.317 0.414 RESID 77 (A): CB 18.749 18.749 18.820 -0.071 RESID 77 (A): H 8.601 8.601 8.714 -0.113 RESID 78 (D): N 118.882 118.882 119.908 -1.026 RESID 78 (D): HA 4.513 4.513 4.407 0.106 RESID 78 (D): C 174.868 174.868 177.535 -2.667 RESID 78 (D): CA 56.278 56.278 56.195 0.083 RESID 78 (D): CB 40.908 40.908 40.693 0.215 RESID 78 (D): H 8.791 8.791 8.581 0.210 RESID 79 (A): N 121.027 121.027 122.317 -1.290 RESID 79 (A): HA 4.001 4.001 3.971 0.030 RESID 79 (A): C 178.803 178.803 179.916 -1.113 RESID 79 (A): CA 54.391 54.391 54.788 -0.397 RESID 79 (A): CB 19.920 19.920 18.341 1.579 RESID 79 (A): H 8.287 8.287 7.512 0.775 RESID 80 (R): N 115.805 115.805 118.667 -2.862 RESID 80 (R): HA 3.924 3.924 4.017 -0.093 RESID 80 (R): C 178.254 178.254 178.685 -0.431 RESID 80 (R): CA 59.229 59.229 58.495 0.735 RESID 80 (R): CB 30.257 30.257 29.680 0.577 RESID 80 (R): H 7.689 7.689 7.624 0.065 RESID 81 (R): N 117.554 117.554 119.868 -2.314 RESID 81 (R): HA 4.206 4.206 4.097 0.109 RESID 81 (R): C 177.214 177.214 178.167 -0.953 RESID 81 (R): CA 57.693 57.693 58.219 -0.526 RESID 81 (R): CB 30.242 30.242 29.362 0.880 RESID 81 (R): H 7.782 7.782 8.623 -0.841 RESID 82 (A): N 121.590 121.590 121.649 -0.059 RESID 82 (A): HA 4.279 4.279 4.214 0.065 RESID 82 (A): C 177.798 177.798 178.709 -0.911 RESID 82 (A): CA 53.255 53.255 54.877 -1.621 RESID 82 (A): CB 19.563 19.563 18.395 1.168 RESID 82 (A): H 7.875 7.875 7.602 0.273 RESID 83 (V): N 114.483 114.483 114.956 -0.473 RESID 83 (V): HA 4.141 4.141 4.058 0.083 RESID 83 (V): C 175.572 175.572 176.572 -1.000 RESID 83 (V): CA 62.041 62.041 63.534 -1.493 RESID 83 (V): CB 32.781 32.781 32.542 0.239 RESID 83 (V): H 7.503 7.503 7.439 0.064 RESID 84 (A): N 125.870 125.870 121.540 4.330 RESID 84 (A): HA 4.321 4.321 4.113 0.208 RESID 84 (A): C 177.696 177.696 179.371 -1.675 RESID 84 (A): CA 52.771 52.771 53.886 -1.115 RESID 84 (A): CB 19.512 19.512 18.491 1.021 RESID 84 (A): H 7.876 7.876 7.836 0.040 RESID 85 (S): N 114.965 114.965 114.477 0.488 RESID 85 (S): HA 4.396 4.396 4.280 0.116 RESID 85 (S): CA 58.393 58.393 60.724 -2.331 RESID 85 (S): CB 63.915 63.915 63.436 0.479 RESID 85 (S): H 8.521 8.521 8.064 0.457 RESID 86 (H): HA 4.666 4.666 4.893 -0.227 RESID 86 (H): C 174.868 174.868 173.441 1.427 RESID 86 (H): CA 56.321 56.321 53.125 3.196 RESID 86 (H): CB 30.312 30.312 28.977 1.335 RESID 87 (D): N 121.205 121.205 121.710 -0.505 RESID 87 (D): HA 4.603 4.603 4.451 0.152 RESID 87 (D): C 175.917 175.917 175.887 0.030 RESID 87 (D): CA 54.577 54.577 54.548 0.029 RESID 87 (D): CB 41.256 41.256 40.959 0.297 RESID 87 (D): H 8.326 8.326 8.005 0.321 RESID 88 (E): N 121.167 121.167 123.120 -1.953 RESID 88 (E): HA 4.317 4.317 4.741 -0.424 RESID 88 (E): C 175.455 175.455 175.852 -0.397 RESID 88 (E): CA 56.372 56.372 55.585 0.787 RESID 88 (E): CB 30.373 30.373 30.854 -0.481 RESID 88 (E): H 8.352 8.352 8.494 -0.142 N HA C CA CB H RESID 6 (K): -1.125 0.096 -0.656 0.250 -0.068 0.379 RESID 7 (L): -2.203 0.038 -0.469 0.029 0.723 0.434 RESID 8 (V): -3.254 0.334 -0.300 -0.824 2.275 -0.438 RESID 9 (L): -4.601 0.424 0.902 -0.192 0.990 0.039 RESID 10 (D): -4.939 0.070 0.010 -1.003 -0.328 0.618 RESID 11 (L): -2.622 -0.048 1.336 -0.355 -1.267 -0.041 RESID 12 (E): 2.425 0.186 0.997 0.238 0.206 0.356 RESID 13 (R): 0.403 0.032 0.546 -0.935 -0.354 -0.729 RESID 14 (L): -0.579 -0.187 -1.658 -0.337 -0.033 -0.064 RESID 15 (A): -0.638 -0.192 0.037 0.070 0.079 -0.818 RESID 16 (T): -6.110 0.087 -0.111 -1.675 0.230 -0.080 RESID 17 (V): 2.917 0.046 ----- 0.285 1.102 -0.015 RESID 18 (P): ----- 0.040 0.666 0.565 0.294 ----- RESID 19 (A): 0.079 -0.131 0.025 0.444 0.284 0.241 RESID 20 (E): 0.675 0.040 -0.073 0.840 -0.589 0.576 RESID 21 (K): -2.299 0.249 -0.131 -0.350 0.089 -0.367 RESID 22 (A): -0.344 -0.620 -1.158 1.462 0.688 -0.214 RESID 23 (G): -2.296 ----- ----- 0.896 ----- 0.281 RESID 24 (P): ----- -0.258 1.162 0.689 -0.021 ----- RESID 25 (L): -1.841 -0.225 -0.908 1.143 0.760 -0.243 RESID 26 (Q): 0.933 -0.089 1.172 0.079 -0.886 0.217 RESID 27 (R): -0.350 0.121 0.267 -0.110 0.205 0.556 RESID 28 (Y): 1.701 -0.067 0.361 1.132 1.263 -0.088 RESID 29 (A): -0.919 -0.218 -0.691 -0.161 -0.025 0.283 RESID 30 (A): -1.861 -0.141 1.254 0.411 -0.364 -0.712 RESID 31 (T): -0.730 -0.019 0.234 -0.984 0.431 0.248 RESID 32 (I): -1.701 -0.127 0.307 -1.059 -0.606 -0.565 RESID 33 (Q): 1.564 -0.075 -0.323 0.611 1.021 -0.132 RESID 34 (S): -2.951 0.195 -0.525 -0.469 0.368 -0.056 RESID 35 (Q): 0.266 0.091 0.215 -0.372 0.361 -0.157 RESID 36 (R): -2.406 -0.036 0.385 0.305 0.087 0.247 RESID 37 (G): 0.088 ----- -0.144 1.059 ----- 0.199 RESID 38 (D): -2.083 0.277 -0.032 -0.395 -0.855 -0.584 RESID 39 (Y): 2.804 -0.293 2.973 1.973 -0.335 0.592 RESID 40 (N): 0.680 -0.255 -0.218 2.046 0.374 0.627 RESID 41 (G): -0.789 ----- -0.438 0.904 ----- -0.230 RESID 42 (K): 0.352 0.155 0.293 0.058 0.659 0.413 RESID 43 (V): 0.697 0.360 0.551 -0.923 0.663 0.553 RESID 44 (L): -1.324 -0.095 -0.041 0.114 1.206 -0.532 RESID 45 (S): 1.400 0.208 -0.167 0.555 0.813 0.472 RESID 46 (I): -3.802 0.132 -0.188 0.134 1.423 -0.401 RESID 47 (R): 0.494 0.170 0.622 -0.396 2.043 1.227 RESID 48 (Q): 1.421 -0.114 0.706 0.722 -0.380 0.403 RESID 49 (D): -2.873 -0.062 0.543 0.356 0.006 0.407 RESID 50 (D): -2.103 0.250 -0.359 0.849 0.907 -0.739 RESID 51 (L): -2.344 -0.135 0.116 0.925 -0.569 -0.546 RESID 52 (R): -1.934 0.092 0.444 0.062 -0.282 -0.467 RESID 53 (T): 2.152 -0.034 0.198 0.583 -0.030 0.272 RESID 54 (L): 0.488 0.331 -0.621 0.130 1.726 0.562 RESID 55 (A): 2.757 -0.033 0.131 1.347 -0.987 -0.201 RESID 56 (V): 1.060 0.103 1.947 0.803 0.476 0.001 RESID 57 (I): 2.328 -0.052 1.482 1.677 0.970 0.600 RESID 58 (Y): 1.749 -0.524 -0.545 5.227 1.118 1.284 RESID 59 (D): 5.600 0.059 -0.286 -0.750 0.176 0.316 RESID 60 (Q): -1.941 0.081 -0.322 -0.819 3.992 0.458 RESID 61 (S): -3.266 0.205 ----- 1.005 -1.281 -0.242 RESID 62 (P): ----- -0.078 0.671 1.041 0.033 ----- RESID 63 (S): 0.274 0.680 -0.673 ----- -0.445 0.558 RESID 64 (V): 3.146 -0.138 1.102 0.721 0.257 -0.100 RESID 65 (L): 0.683 0.002 0.076 -1.412 0.268 -0.365 RESID 66 (T): 1.224 -0.504 -1.349 1.804 -0.251 0.014 RESID 67 (E): -2.554 -0.114 0.333 -0.068 -0.216 0.009 RESID 68 (Q): 1.004 -0.101 -0.547 0.202 0.429 -0.307 RESID 69 (L): -1.325 0.035 1.160 1.053 0.172 0.489 RESID 70 (I): 1.556 0.402 2.388 -0.133 0.555 -0.054 RESID 71 (S): 5.221 0.044 0.837 0.924 -0.208 0.542 RESID 72 (W): -0.404 0.309 -0.058 -1.206 2.498 -0.185 RESID 73 (G): 0.896 ----- -0.429 0.195 ----- 0.610 RESID 74 (V): -5.122 0.039 -1.740 -1.018 0.253 -0.508 RESID 75 (L): 4.140 0.186 -0.474 -0.088 2.972 -0.317 RESID 76 (D): 3.624 0.005 -0.916 0.441 0.748 -0.126 RESID 77 (A): -2.541 -0.062 0.115 0.414 -0.071 -0.113 RESID 78 (D): -1.026 0.106 -2.667 0.083 0.215 0.210 RESID 79 (A): -1.290 0.030 -1.113 -0.397 1.579 0.775 RESID 80 (R): -2.862 -0.093 -0.431 0.735 0.577 0.065 RESID 81 (R): -2.314 0.109 -0.953 -0.526 0.880 -0.841 RESID 82 (A): -0.059 0.065 -0.911 -1.621 1.168 0.273 RESID 83 (V): -0.473 0.083 -1.000 -1.493 0.239 0.064 RESID 84 (A): 4.330 0.208 -1.675 -1.115 1.021 0.040 RESID 85 (S): 0.488 0.116 ----- -2.331 0.479 0.457 RESID 86 (H): ----- -0.227 1.427 3.196 1.335 ----- RESID 87 (D): -0.505 0.152 0.030 0.029 0.297 0.321 RESID 88 (E): -1.953 -0.424 -0.397 0.787 -0.481 -0.142 DATA CS_STAT_INFO N RMS: 2.369 ppm Count: 79 Average Difference: 0.342 +/- 2.359 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 88 Average Difference: -0.042 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 0.911 ppm Count: 80 Average Difference: -0.029 +/- 0.916 ppm DATA CS_STAT_INFO CA RMS: 1.102 ppm Count: 83 Average Difference: -0.211 +/- 1.088 ppm DATA CS_STAT_INFO CB RMS: 0.981 ppm Count: 80 Average Difference: -0.422 +/- 0.891 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 79 Average Difference: -0.070 +/- 0.448 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 5 (P): HA 4.401 4.401 4.467 -0.066 RESID 5 (P): C 176.334 176.334 176.165 0.169 RESID 5 (P): CA 62.783 62.783 62.631 0.152 RESID 5 (P): CB 32.354 32.354 32.008 0.346 RESID 6 (K): N 121.980 121.980 122.267 -0.287 RESID 6 (K): HA 4.374 4.374 4.421 -0.047 RESID 6 (K): C 175.715 175.715 176.363 -0.648 RESID 6 (K): CA 56.172 56.172 55.589 0.583 RESID 6 (K): CB 33.270 33.270 33.774 -0.504 RESID 6 (K): H 8.546 8.546 8.266 0.280 RESID 7 (L): N 125.018 125.018 125.276 -0.258 RESID 7 (L): HA 4.523 4.523 4.571 -0.048 RESID 7 (L): C 174.994 174.994 175.694 -0.700 RESID 7 (L): CA 54.050 54.050 53.900 0.150 RESID 7 (L): CB 43.171 43.171 43.131 0.040 RESID 7 (L): H 8.620 8.620 9.079 -0.459 RESID 8 (V): N 121.522 121.522 124.982 -3.460 RESID 8 (V): HA 4.547 4.547 4.472 0.075 RESID 8 (V): C 175.042 175.042 175.118 -0.076 RESID 8 (V): CA 61.206 61.206 61.780 -0.574 RESID 8 (V): CB 34.596 34.596 32.301 2.295 RESID 8 (V): H 8.084 8.084 8.674 -0.590 RESID 9 (L): N 126.312 126.312 130.279 -3.967 RESID 9 (L): HA 4.940 4.940 4.940 0.000 RESID 9 (L): C 175.831 175.831 174.904 0.927 RESID 9 (L): CA 53.546 53.546 53.386 0.160 RESID 9 (L): CB 44.233 44.233 44.130 0.103 RESID 9 (L): H 9.137 9.137 9.117 0.020 RESID 10 (D): N 123.236 123.236 127.580 -4.344 RESID 10 (D): HA 4.848 4.848 4.744 0.104 RESID 10 (D): C 176.685 176.685 176.627 0.058 RESID 10 (D): CA 53.593 53.593 54.032 -0.439 RESID 10 (D): CB 40.820 40.820 41.598 -0.778 RESID 10 (D): H 9.002 9.002 8.998 0.004 RESID 11 (L): N 124.059 124.059 126.021 -1.962 RESID 11 (L): HA 4.066 4.066 4.199 -0.133 RESID 11 (L): C 180.169 180.169 178.669 1.500 RESID 11 (L): CA 57.013 57.013 56.804 0.209 RESID 11 (L): CB 40.850 40.850 42.063 -1.213 RESID 11 (L): H 8.273 8.273 8.468 -0.195 RESID 12 (E): N 121.967 121.967 120.135 1.832 RESID 12 (E): HA 4.174 4.174 4.064 0.110 RESID 12 (E): C 179.719 179.719 179.357 0.362 RESID 12 (E): CA 59.628 59.628 59.332 0.296 RESID 12 (E): CB 29.560 29.560 29.160 0.400 RESID 12 (E): H 8.273 8.273 7.852 0.421 RESID 13 (R): N 119.595 119.595 119.420 0.175 RESID 13 (R): HA 4.172 4.172 4.218 -0.046 RESID 13 (R): C 179.909 179.909 178.887 1.022 RESID 13 (R): CA 57.311 57.311 57.500 -0.189 RESID 13 (R): CB 29.555 29.555 29.876 -0.321 RESID 13 (R): H 8.081 8.081 9.176 -1.095 RESID 14 (L): N 120.325 120.325 120.031 0.294 RESID 14 (L): HA 3.947 3.947 4.114 -0.167 RESID 14 (L): C 177.166 177.166 176.928 0.238 RESID 14 (L): CA 57.574 57.574 57.404 0.170 RESID 14 (L): CB 41.798 41.798 41.700 0.098 RESID 14 (L): H 8.205 8.205 7.734 0.470 RESID 15 (A): N 117.835 117.835 116.798 1.037 RESID 15 (A): HA 4.125 4.125 4.207 -0.082 RESID 15 (A): C 178.500 178.500 178.146 0.354 RESID 15 (A): CA 54.320 54.320 53.748 0.572 RESID 15 (A): CB 18.712 18.712 19.268 -0.556 RESID 15 (A): H 7.265 7.265 7.605 -0.340 RESID 16 (T): N 105.967 105.967 110.194 -4.227 RESID 16 (T): HA 4.378 4.378 4.253 0.125 RESID 16 (T): C 174.639 174.639 175.498 -0.859 RESID 16 (T): CA 61.642 61.642 62.457 -0.815 RESID 16 (T): CB 69.957 69.957 69.675 0.282 RESID 16 (T): H 7.530 7.530 7.329 0.201 RESID 17 (V): N 126.962 126.962 125.230 1.732 RESID 17 (V): HA 3.985 3.985 3.817 0.168 RESID 17 (V): CA 60.535 60.535 60.889 -0.354 RESID 17 (V): CB 32.388 32.388 31.491 0.897 RESID 17 (V): H 7.208 7.208 7.679 -0.471 RESID 18 (P): HA 4.268 4.268 4.231 0.037 RESID 18 (P): C 178.094 178.094 177.327 0.767 RESID 18 (P): CA 63.848 63.848 63.476 0.372 RESID 18 (P): CB 32.711 32.711 32.011 0.700 RESID 19 (A): N 128.383 128.383 127.435 0.948 RESID 19 (A): HA 3.944 3.944 3.934 0.010 RESID 19 (A): C 180.008 180.008 179.420 0.588 RESID 19 (A): CA 55.317 55.317 54.626 0.691 RESID 19 (A): CB 18.914 18.914 18.592 0.322 RESID 19 (A): H 8.872 8.872 8.650 0.222 RESID 20 (E): N 118.522 118.522 118.233 0.289 RESID 20 (E): HA 4.114 4.114 3.987 0.127 RESID 20 (E): C 177.573 177.573 177.919 -0.346 RESID 20 (E): CA 59.636 59.636 58.924 0.712 RESID 20 (E): CB 28.838 28.838 29.290 -0.452 RESID 20 (E): H 9.459 9.459 8.822 0.637 RESID 21 (K): N 115.147 115.147 116.501 -1.354 RESID 21 (K): HA 4.652 4.652 4.345 0.307 RESID 21 (K): C 177.045 177.045 177.620 -0.575 RESID 21 (K): CA 56.987 56.987 57.321 -0.334 RESID 21 (K): CB 33.952 33.952 33.483 0.469 RESID 21 (K): H 7.441 7.441 7.605 -0.164 RESID 22 (A): N 119.898 119.898 120.378 -0.480 RESID 22 (A): HA 4.144 4.144 4.591 -0.447 RESID 22 (A): C 177.520 177.520 178.976 -1.456 RESID 22 (A): CA 53.181 53.181 52.567 0.614 RESID 22 (A): CB 20.231 20.231 18.790 1.441 RESID 22 (A): H 8.096 8.096 8.020 0.076 RESID 23 (G): N 107.148 107.148 108.780 -1.632 RESID 23 (G): CA 49.012 49.012 47.993 1.019 RESID 23 (G): H 8.484 8.484 7.931 0.553 RESID 24 (P): HA 4.174 4.174 4.361 -0.187 RESID 24 (P): C 179.318 179.318 178.062 1.256 RESID 24 (P): CA 65.953 65.953 65.292 0.661 RESID 24 (P): CB 31.371 31.371 31.407 -0.036 RESID 25 (L): N 118.416 118.416 119.494 -1.078 RESID 25 (L): HA 4.356 4.356 4.499 -0.143 RESID 25 (L): C 177.871 177.871 178.793 -0.922 RESID 25 (L): CA 57.935 57.935 57.143 0.792 RESID 25 (L): CB 42.350 42.350 41.659 0.691 RESID 25 (L): H 7.394 7.394 7.803 -0.409 RESID 26 (Q): N 119.819 119.819 119.072 0.747 RESID 26 (Q): HA 3.894 3.894 3.960 -0.066 RESID 26 (Q): C 179.865 179.865 178.664 1.201 RESID 26 (Q): CA 59.771 59.771 59.672 0.099 RESID 26 (Q): CB 27.554 27.554 28.514 -0.960 RESID 26 (Q): H 8.885 8.885 8.664 0.221 RESID 27 (R): N 119.761 119.761 119.993 -0.232 RESID 27 (R): HA 4.141 4.141 4.182 -0.041 RESID 27 (R): C 178.950 178.950 178.654 0.296 RESID 27 (R): CA 59.636 59.636 58.423 1.213 RESID 27 (R): CB 30.416 30.416 29.618 0.798 RESID 27 (R): H 8.694 8.694 7.775 0.919 RESID 28 (Y): N 122.540 122.540 122.009 0.531 RESID 28 (Y): HA 4.171 4.171 4.214 -0.043 RESID 28 (Y): C 177.843 177.843 177.153 0.690 RESID 28 (Y): CA 62.278 62.278 61.731 0.547 RESID 28 (Y): CB 39.713 39.713 38.459 1.254 RESID 28 (Y): H 8.211 8.211 8.396 -0.185 RESID 29 (A): N 120.477 120.477 120.880 -0.403 RESID 29 (A): HA 3.762 3.762 3.853 -0.091 RESID 29 (A): C 178.739 178.739 179.253 -0.514 RESID 29 (A): CA 55.185 55.185 55.115 0.070 RESID 29 (A): CB 17.929 17.929 17.975 -0.046 RESID 29 (A): H 9.065 9.065 8.513 0.552 RESID 30 (A): N 118.596 118.596 121.126 -2.530 RESID 30 (A): HA 4.287 4.287 3.919 0.368 RESID 30 (A): C 180.895 180.895 179.787 1.108 RESID 30 (A): CA 55.076 55.076 55.177 -0.101 RESID 30 (A): CB 18.086 18.086 18.219 -0.133 RESID 30 (A): H 7.741 7.741 8.370 -0.629 RESID 31 (T): N 116.024 116.024 117.017 -0.993 RESID 31 (T): HA 3.995 3.995 3.975 0.020 RESID 31 (T): C 176.687 176.687 176.630 0.057 RESID 31 (T): CA 66.452 66.452 67.033 -0.581 RESID 31 (T): CB 68.867 68.867 68.838 0.028 RESID 31 (T): H 7.914 7.914 7.966 -0.052 RESID 32 (I): N 121.094 121.094 122.040 -0.946 RESID 32 (I): HA 3.815 3.815 3.476 0.339 RESID 32 (I): C 178.583 178.583 177.598 0.985 RESID 32 (I): CA 64.153 64.153 65.196 -1.043 RESID 32 (I): CB 36.940 36.940 37.438 -0.498 RESID 32 (I): H 7.846 7.846 7.579 0.267 RESID 33 (Q): N 119.832 119.832 119.135 0.697 RESID 33 (Q): HA 3.839 3.839 3.962 -0.123 RESID 33 (Q): C 178.264 178.264 179.048 -0.784 RESID 33 (Q): CA 59.858 59.858 59.230 0.628 RESID 33 (Q): CB 29.365 29.365 28.707 0.658 RESID 33 (Q): H 8.374 8.374 8.672 -0.298 RESID 34 (S): N 112.726 112.726 114.583 -1.857 RESID 34 (S): HA 4.333 4.333 4.149 0.184 RESID 34 (S): C 176.817 176.817 177.254 -0.437 RESID 34 (S): CA 60.915 60.915 61.658 -0.743 RESID 34 (S): CB 63.235 63.235 62.821 0.414 RESID 34 (S): H 7.816 7.816 8.270 -0.454 RESID 35 (Q): N 120.724 120.724 121.003 -0.279 RESID 35 (Q): HA 4.194 4.194 4.124 0.070 RESID 35 (Q): C 177.930 177.930 178.306 -0.376 RESID 35 (Q): CA 58.109 58.109 58.282 -0.173 RESID 35 (Q): CB 29.188 29.188 28.761 0.427 RESID 35 (Q): H 8.034 8.034 7.658 0.376 RESID 36 (R): N 116.267 116.267 116.708 -0.441 RESID 36 (R): HA 4.398 4.398 4.342 0.056 RESID 36 (R): C 177.013 177.013 177.368 -0.355 RESID 36 (R): CA 56.424 56.424 55.682 0.742 RESID 36 (R): CB 31.418 31.418 30.322 1.096 RESID 36 (R): H 8.091 8.091 8.107 -0.016 RESID 37 (G): N 109.299 109.299 108.818 0.481 RESID 37 (G): C 173.661 173.661 173.911 -0.250 RESID 37 (G): CA 46.270 46.270 45.251 1.019 RESID 37 (G): H 7.972 7.972 7.979 -0.007 RESID 38 (D): N 119.246 119.246 121.591 -2.345 RESID 38 (D): HA 4.715 4.715 4.829 -0.114 RESID 38 (D): C 175.405 175.405 175.344 0.061 RESID 38 (D): CA 53.171 53.171 53.101 0.070 RESID 38 (D): CB 41.640 41.640 42.032 -0.392 RESID 38 (D): H 7.838 7.838 8.077 -0.239 RESID 39 (Y): N 121.210 121.210 127.317 -6.107 RESID 39 (Y): HA 4.527 4.527 4.591 -0.064 RESID 39 (Y): C 176.937 176.937 175.031 1.906 RESID 39 (Y): CA 58.128 58.128 57.166 0.962 RESID 39 (Y): CB 38.588 38.588 37.804 0.784 RESID 39 (Y): H 8.202 8.202 8.643 -0.441 RESID 40 (N): N 120.622 120.622 121.846 -1.224 RESID 40 (N): HA 4.619 4.619 4.582 0.037 RESID 40 (N): C 175.853 175.853 177.117 -1.264 RESID 40 (N): CA 54.383 54.383 53.500 0.883 RESID 40 (N): CB 39.506 39.506 38.476 1.030 RESID 40 (N): H 8.393 8.393 7.788 0.605 RESID 41 (G): N 107.971 107.971 110.046 -2.075 RESID 41 (G): C 173.926 173.926 175.111 -1.185 RESID 41 (G): CA 45.930 45.930 46.265 -0.335 RESID 41 (G): H 8.103 8.103 8.342 -0.239 RESID 42 (K): N 119.472 119.472 120.901 -1.429 RESID 42 (K): HA 4.489 4.489 4.223 0.266 RESID 42 (K): C 176.201 176.201 176.776 -0.575 RESID 42 (K): CA 57.709 57.709 57.291 0.417 RESID 42 (K): CB 34.345 34.345 32.945 1.400 RESID 42 (K): H 8.652 8.652 8.363 0.289 RESID 43 (V): N 112.852 112.852 110.450 2.402 RESID 43 (V): HA 5.330 5.330 5.248 0.082 RESID 43 (V): C 174.906 174.906 173.940 0.966 RESID 43 (V): CA 59.264 59.264 59.337 -0.073 RESID 43 (V): CB 35.953 35.953 35.648 0.305 RESID 43 (V): H 7.840 7.840 7.323 0.517 RESID 44 (L): N 123.642 123.642 118.976 4.666 RESID 44 (L): HA 4.789 4.789 4.825 -0.036 RESID 44 (L): C 175.260 175.260 174.563 0.697 RESID 44 (L): CA 53.876 53.876 54.359 -0.483 RESID 44 (L): CB 47.498 47.498 46.619 0.879 RESID 44 (L): H 8.610 8.610 8.375 0.235 RESID 45 (S): N 124.267 124.267 121.968 2.299 RESID 45 (S): HA 5.052 5.052 5.072 -0.020 RESID 45 (S): C 174.246 174.246 174.054 0.192 RESID 45 (S): CA 58.852 58.852 57.079 1.773 RESID 45 (S): CB 63.509 63.509 63.145 0.363 RESID 45 (S): H 9.111 9.111 8.453 0.658 RESID 46 (I): N 118.924 118.924 123.411 -4.487 RESID 46 (I): HA 4.780 4.780 4.732 0.048 RESID 46 (I): C 174.199 174.199 174.220 -0.021 RESID 46 (I): CA 59.602 59.602 58.966 0.636 RESID 46 (I): CB 41.595 41.595 41.724 -0.129 RESID 46 (I): H 8.542 8.542 9.079 -0.537 RESID 47 (R): N 119.572 119.572 120.176 -0.604 RESID 47 (R): HA 4.865 4.865 4.696 0.169 RESID 47 (R): C 178.511 178.511 178.099 0.412 RESID 47 (R): CA 54.508 54.508 55.241 -0.733 RESID 47 (R): CB 33.318 33.318 31.601 1.717 RESID 47 (R): H 9.488 9.488 9.317 0.171 RESID 48 (Q): N 122.809 122.809 119.770 3.039 RESID 48 (Q): HA 3.818 3.818 3.989 -0.171 RESID 48 (Q): C 178.972 178.972 177.638 1.334 RESID 48 (Q): CA 60.527 60.527 59.787 0.740 RESID 48 (Q): CB 28.284 28.284 28.483 -0.199 RESID 48 (Q): H 9.350 9.350 8.968 0.382 RESID 49 (D): N 115.682 115.682 119.091 -3.409 RESID 49 (D): HA 4.360 4.360 4.441 -0.081 RESID 49 (D): C 178.758 178.758 178.022 0.736 RESID 49 (D): CA 57.357 57.357 57.164 0.193 RESID 49 (D): CB 40.483 40.483 40.158 0.325 RESID 49 (D): H 8.855 8.855 8.487 0.368 RESID 50 (D): N 117.926 117.926 120.553 -2.627 RESID 50 (D): HA 4.612 4.612 4.385 0.227 RESID 50 (D): C 177.865 177.865 178.341 -0.476 RESID 50 (D): CA 58.075 58.075 57.427 0.648 RESID 50 (D): CB 41.639 41.639 40.695 0.944 RESID 50 (D): H 7.519 7.519 8.271 -0.752 RESID 51 (L): N 118.893 118.893 120.674 -1.781 RESID 51 (L): HA 3.912 3.912 3.931 -0.019 RESID 51 (L): C 178.254 178.254 178.695 -0.441 RESID 51 (L): CA 58.129 58.129 58.232 -0.103 RESID 51 (L): CB 41.397 41.397 41.494 -0.097 RESID 51 (L): H 7.444 7.444 7.728 -0.284 RESID 52 (R): N 117.366 117.366 117.125 0.241 RESID 52 (R): HA 3.910 3.910 3.934 -0.024 RESID 52 (R): C 178.886 178.886 178.899 -0.013 RESID 52 (R): CA 60.285 60.285 59.654 0.631 RESID 52 (R): CB 29.818 29.818 30.015 -0.197 RESID 52 (R): H 7.757 7.757 7.623 0.134 RESID 53 (T): N 118.266 118.266 117.012 1.254 RESID 53 (T): HA 3.924 3.924 4.061 -0.137 RESID 53 (T): C 176.626 176.626 176.032 0.594 RESID 53 (T): CA 67.001 67.001 65.754 1.247 RESID 53 (T): CB 68.759 68.759 68.534 0.225 RESID 53 (T): H 7.973 7.973 7.729 0.244 RESID 54 (L): N 122.030 122.030 121.602 0.428 RESID 54 (L): HA 3.809 3.809 3.384 0.425 RESID 54 (L): C 177.755 177.755 178.050 -0.295 RESID 54 (L): CA 57.823 57.823 57.912 -0.089 RESID 54 (L): CB 43.089 43.089 40.722 2.367 RESID 54 (L): H 8.355 8.355 8.196 0.159 RESID 55 (A): N 122.634 122.634 120.102 2.532 RESID 55 (A): HA 3.892 3.892 3.937 -0.045 RESID 55 (A): C 179.192 179.192 179.385 -0.193 RESID 55 (A): CA 56.505 56.505 55.077 1.428 RESID 55 (A): CB 17.164 17.164 17.890 -0.726 RESID 55 (A): H 8.195 8.195 7.565 0.630 RESID 56 (V): N 118.079 118.079 118.709 -0.630 RESID 56 (V): HA 3.861 3.861 3.596 0.265 RESID 56 (V): C 180.389 180.389 178.685 1.704 RESID 56 (V): CA 66.587 66.587 65.988 0.599 RESID 56 (V): CB 31.693 31.693 31.781 -0.088 RESID 56 (V): H 7.402 7.402 7.271 0.131 RESID 57 (I): N 122.536 122.536 120.753 1.783 RESID 57 (I): HA 3.604 3.604 3.578 0.026 RESID 57 (I): C 177.942 177.942 177.280 0.662 RESID 57 (I): CA 65.843 65.843 64.847 0.996 RESID 57 (I): CB 38.386 38.386 37.721 0.665 RESID 57 (I): H 7.893 7.893 7.503 0.390 RESID 58 (Y): N 117.060 117.060 116.104 0.956 RESID 58 (Y): HA 4.131 4.131 4.580 -0.449 RESID 58 (Y): C 174.728 174.728 174.924 -0.196 RESID 58 (Y): CA 60.764 60.764 55.903 4.861 RESID 58 (Y): CB 39.027 39.027 37.541 1.486 RESID 58 (Y): H 8.319 8.319 7.564 0.755 RESID 59 (D): N 122.545 122.545 118.437 4.108 RESID 59 (D): HA 4.350 4.350 4.219 0.131 RESID 59 (D): C 174.853 174.853 175.078 -0.225 RESID 59 (D): CA 55.113 55.113 55.565 -0.452 RESID 59 (D): CB 39.812 39.812 39.572 0.240 RESID 59 (D): H 8.177 8.177 7.698 0.479 RESID 60 (Q): N 116.007 116.007 117.742 -1.735 RESID 60 (Q): HA 4.730 4.730 4.718 0.012 RESID 60 (Q): C 174.853 174.853 174.565 0.288 RESID 60 (Q): CA 53.513 53.513 53.507 0.006 RESID 60 (Q): CB 34.384 34.384 32.595 1.789 RESID 60 (Q): H 8.424 8.424 8.551 -0.127 RESID 61 (S): N 116.009 116.009 116.069 -0.060 RESID 61 (S): HA 4.783 4.783 4.849 -0.066 RESID 61 (S): CA 56.443 56.443 56.208 0.235 RESID 61 (S): CB 62.811 62.811 63.109 -0.298 RESID 61 (S): H 8.424 8.424 8.466 -0.042 RESID 62 (P): HA 4.036 4.036 4.209 -0.173 RESID 62 (P): C 179.161 179.161 178.709 0.452 RESID 62 (P): CA 66.496 66.496 65.850 0.646 RESID 62 (P): CB 31.780 31.780 31.865 -0.085 RESID 63 (S): N 114.103 114.103 113.826 0.277 RESID 63 (S): HA 4.838 4.838 4.116 0.722 RESID 63 (S): C 176.141 176.141 176.709 -0.568 RESID 63 (S): CB 62.293 62.293 62.540 -0.247 RESID 63 (S): H 8.596 8.596 8.358 0.238 RESID 64 (V): N 125.461 125.461 122.965 2.496 RESID 64 (V): HA 3.561 3.561 4.039 -0.478 RESID 64 (V): C 178.754 178.754 177.416 1.338 RESID 64 (V): CA 66.432 66.432 64.633 1.798 RESID 64 (V): CB 32.017 32.017 31.643 0.374 RESID 64 (V): H 7.381 7.381 7.547 -0.166 RESID 65 (L): N 121.843 121.843 121.240 0.603 RESID 65 (L): HA 3.899 3.899 4.052 -0.153 RESID 65 (L): C 178.836 178.836 178.533 0.303 RESID 65 (L): CA 57.312 57.312 58.273 -0.961 RESID 65 (L): CB 41.255 41.255 40.827 0.428 RESID 65 (L): H 8.437 8.437 8.296 0.141 RESID 66 (T): N 115.794 115.794 115.724 0.070 RESID 66 (T): HA 3.321 3.321 3.872 -0.551 RESID 66 (T): C 175.591 175.591 176.690 -1.099 RESID 66 (T): CA 69.056 69.056 67.080 1.976 RESID 66 (T): CB 67.992 67.992 68.342 -0.350 RESID 66 (T): H 8.079 8.079 7.992 0.087 RESID 67 (E): N 118.543 118.543 121.846 -3.303 RESID 67 (E): HA 3.841 3.841 3.787 0.054 RESID 67 (E): C 179.342 179.342 179.206 0.136 RESID 67 (E): CA 59.225 59.225 59.892 -0.666 RESID 67 (E): CB 28.921 28.921 29.204 -0.283 RESID 67 (E): H 7.594 7.594 8.143 -0.549 RESID 68 (Q): N 120.882 120.882 118.526 2.356 RESID 68 (Q): HA 3.700 3.700 3.777 -0.077 RESID 68 (Q): C 177.403 177.403 177.955 -0.552 RESID 68 (Q): CA 58.394 58.394 58.267 0.127 RESID 68 (Q): CB 28.374 28.374 28.030 0.344 RESID 68 (Q): H 7.847 7.847 8.230 -0.383 RESID 69 (L): N 118.421 118.421 119.135 -0.714 RESID 69 (L): HA 3.473 3.473 3.367 0.106 RESID 69 (L): C 180.177 180.177 179.351 0.826 RESID 69 (L): CA 58.413 58.413 57.263 1.150 RESID 69 (L): CB 40.971 40.971 41.441 -0.469 RESID 69 (L): H 7.986 7.986 7.267 0.719 RESID 70 (I): N 121.346 121.346 119.961 1.385 RESID 70 (I): HA 4.160 4.160 3.948 0.212 RESID 70 (I): C 180.910 180.910 178.307 2.603 RESID 70 (I): CA 65.050 65.050 64.596 0.454 RESID 70 (I): CB 38.345 38.345 37.950 0.395 RESID 70 (I): H 8.262 8.262 8.220 0.042 RESID 71 (S): N 120.236 120.236 115.767 4.469 RESID 71 (S): HA 4.273 4.273 4.248 0.025 RESID 71 (S): C 177.045 177.045 175.986 1.059 RESID 71 (S): CA 62.544 62.544 61.480 1.064 RESID 71 (S): CB 62.839 62.839 63.029 -0.190 RESID 71 (S): H 8.388 8.388 7.991 0.397 RESID 72 (W): N 119.364 119.364 118.809 0.555 RESID 72 (W): HA 4.926 4.926 4.712 0.214 RESID 72 (W): C 176.839 176.839 177.106 -0.267 RESID 72 (W): CA 55.764 55.764 55.930 -0.166 RESID 72 (W): CB 31.264 31.264 29.413 1.851 RESID 72 (W): H 8.066 8.066 8.086 -0.020 RESID 73 (G): N 106.514 106.514 105.448 1.066 RESID 73 (G): C 174.697 174.697 175.265 -0.568 RESID 73 (G): CA 45.403 45.403 45.944 -0.541 RESID 73 (G): H 8.242 8.242 7.438 0.804 RESID 74 (V): N 114.793 114.793 112.183 2.610 RESID 74 (V): HA 4.197 4.197 4.137 0.060 RESID 74 (V): C 174.015 174.015 174.749 -0.734 RESID 74 (V): CA 63.113 63.113 63.131 -0.018 RESID 74 (V): CB 32.849 32.849 32.693 0.156 RESID 74 (V): H 7.834 7.834 7.733 0.101 RESID 75 (L): N 118.357 118.357 120.164 -1.807 RESID 75 (L): HA 4.911 4.911 4.874 0.037 RESID 75 (L): C 175.022 175.022 175.102 -0.080 RESID 75 (L): CA 52.632 52.632 52.947 -0.315 RESID 75 (L): CB 47.158 47.158 45.572 1.586 RESID 75 (L): H 6.898 6.898 7.565 -0.667 RESID 76 (D): N 122.400 122.400 124.489 -2.089 RESID 76 (D): HA 4.603 4.603 4.679 -0.076 RESID 76 (D): C 176.384 176.384 177.029 -0.645 RESID 76 (D): CA 54.383 54.383 53.897 0.486 RESID 76 (D): CB 43.227 43.227 43.546 -0.319 RESID 76 (D): H 8.412 8.412 8.846 -0.434 RESID 77 (A): N 123.828 123.828 126.626 -2.798 RESID 77 (A): HA 4.054 4.054 4.022 0.032 RESID 77 (A): C 179.068 179.068 179.028 0.040 RESID 77 (A): CA 54.731 54.731 54.632 0.099 RESID 77 (A): CB 18.749 18.749 18.806 -0.057 RESID 77 (A): H 8.601 8.601 8.630 -0.029 RESID 78 (D): N 118.882 118.882 117.855 1.027 RESID 78 (D): HA 4.513 4.513 4.295 0.218 RESID 78 (D): C 174.868 174.868 177.679 -2.811 RESID 78 (D): CA 56.278 56.278 56.862 -0.584 RESID 78 (D): CB 40.908 40.908 40.338 0.570 RESID 78 (D): H 8.791 8.791 8.980 -0.189 RESID 79 (A): N 121.027 121.027 122.856 -1.829 RESID 79 (A): HA 4.001 4.001 4.013 -0.012 RESID 79 (A): C 178.803 178.803 179.423 -0.620 RESID 79 (A): CA 54.391 54.391 54.797 -0.407 RESID 79 (A): CB 19.920 19.920 18.485 1.435 RESID 79 (A): H 8.287 8.287 7.687 0.600 RESID 80 (R): N 115.805 115.805 117.621 -1.816 RESID 80 (R): HA 3.924 3.924 4.031 -0.107 RESID 80 (R): C 178.254 178.254 177.936 0.318 RESID 80 (R): CA 59.229 59.229 58.901 0.328 RESID 80 (R): CB 30.257 30.257 29.629 0.628 RESID 80 (R): H 7.689 7.689 8.349 -0.660 RESID 81 (R): N 117.554 117.554 120.623 -3.069 RESID 81 (R): HA 4.206 4.206 4.231 -0.025 RESID 81 (R): C 177.214 177.214 178.085 -0.871 RESID 81 (R): CA 57.693 57.693 58.252 -0.559 RESID 81 (R): CB 30.242 30.242 30.274 -0.032 RESID 81 (R): H 7.782 7.782 7.625 0.157 RESID 82 (A): N 121.590 121.590 122.103 -0.513 RESID 82 (A): HA 4.279 4.279 4.076 0.203 RESID 82 (A): C 177.798 177.798 179.252 -1.454 RESID 82 (A): CA 53.255 53.255 54.736 -1.481 RESID 82 (A): CB 19.563 19.563 19.071 0.492 RESID 82 (A): H 7.875 7.875 7.690 0.185 RESID 83 (V): N 114.483 114.483 115.985 -1.502 RESID 83 (V): HA 4.141 4.141 4.031 0.110 RESID 83 (V): C 175.572 175.572 175.201 0.371 RESID 83 (V): CA 62.041 62.041 62.613 -0.572 RESID 83 (V): CB 32.781 32.781 32.244 0.537 RESID 83 (V): H 7.503 7.503 7.984 -0.481 RESID 84 (A): N 125.870 125.870 120.851 5.019 RESID 84 (A): HA 4.321 4.321 4.190 0.131 RESID 84 (A): C 177.696 177.696 176.578 1.118 RESID 84 (A): CA 52.771 52.771 52.726 0.045 RESID 84 (A): CB 19.512 19.512 16.845 2.667 RESID 84 (A): H 7.876 7.876 7.601 0.275 RESID 85 (S): N 114.965 114.965 114.625 0.340 RESID 85 (S): HA 4.396 4.396 4.752 -0.356 RESID 85 (S): CA 58.393 58.393 56.990 1.403 RESID 85 (S): CB 63.915 63.915 65.785 -1.870 RESID 85 (S): H 8.521 8.521 8.048 0.473 RESID 86 (H): HA 4.666 4.666 4.636 0.030 RESID 86 (H): C 174.868 174.868 174.543 0.325 RESID 86 (H): CA 56.321 56.321 56.118 0.203 RESID 86 (H): CB 30.312 30.312 31.814 -1.502 RESID 87 (D): N 121.205 121.205 123.202 -1.997 RESID 87 (D): HA 4.603 4.603 4.649 -0.046 RESID 87 (D): C 175.917 175.917 174.905 1.012 RESID 87 (D): CA 54.577 54.577 54.291 0.286 RESID 87 (D): CB 41.256 41.256 40.823 0.433 RESID 87 (D): H 8.326 8.326 8.127 0.199 RESID 88 (E): N 121.167 121.167 122.454 -1.287 RESID 88 (E): HA 4.317 4.317 4.543 -0.226 RESID 88 (E): C 175.455 175.455 174.621 0.834 RESID 88 (E): CA 56.372 56.372 56.105 0.267 RESID 88 (E): CB 30.373 30.373 31.136 -0.763 RESID 88 (E): H 8.352 8.352 9.180 -0.828 N HA C CA CB H RESID 6 (K): -0.287 -0.047 -0.648 0.583 -0.504 0.280 RESID 7 (L): -0.258 -0.048 -0.700 0.150 0.040 -0.459 RESID 8 (V): -3.460 0.075 -0.076 -0.574 2.295 -0.590 RESID 9 (L): -3.967 0.000 0.927 0.160 0.103 0.020 RESID 10 (D): -4.344 0.104 0.058 -0.439 -0.778 0.004 RESID 11 (L): -1.962 -0.133 1.500 0.209 -1.213 -0.195 RESID 12 (E): 1.832 0.110 0.362 0.296 0.400 0.421 RESID 13 (R): 0.175 -0.046 1.022 -0.189 -0.321 -1.095 RESID 14 (L): 0.294 -0.167 0.238 0.170 0.098 0.470 RESID 15 (A): 1.037 -0.082 0.354 0.572 -0.556 -0.340 RESID 16 (T): -4.227 0.125 -0.859 -0.815 0.282 0.201 RESID 17 (V): 1.732 0.168 ----- -0.354 0.897 -0.471 RESID 18 (P): ----- 0.037 0.767 0.372 0.700 ----- RESID 19 (A): 0.948 0.010 0.588 0.691 0.322 0.222 RESID 20 (E): 0.289 0.127 -0.346 0.712 -0.452 0.637 RESID 21 (K): -1.354 0.307 -0.575 -0.334 0.469 -0.164 RESID 22 (A): -0.480 -0.447 -1.456 0.614 1.441 0.076 RESID 23 (G): -1.632 ----- ----- 1.019 ----- 0.553 RESID 24 (P): ----- -0.187 1.256 0.661 -0.036 ----- RESID 25 (L): -1.078 -0.143 -0.922 0.792 0.691 -0.409 RESID 26 (Q): 0.747 -0.066 1.201 0.099 -0.960 0.221 RESID 27 (R): -0.232 -0.041 0.296 1.213 0.798 0.919 RESID 28 (Y): 0.531 -0.043 0.690 0.547 1.254 -0.185 RESID 29 (A): -0.403 -0.091 -0.514 0.070 -0.046 0.552 RESID 30 (A): -2.530 0.368 1.108 -0.101 -0.133 -0.629 RESID 31 (T): -0.993 0.020 0.057 -0.581 0.028 -0.052 RESID 32 (I): -0.946 0.339 0.985 -1.043 -0.498 0.267 RESID 33 (Q): 0.697 -0.123 -0.784 0.628 0.658 -0.298 RESID 34 (S): -1.857 0.184 -0.437 -0.743 0.414 -0.454 RESID 35 (Q): -0.279 0.070 -0.376 -0.173 0.427 0.376 RESID 36 (R): -0.441 0.056 -0.355 0.742 1.096 -0.016 RESID 37 (G): 0.481 ----- -0.250 1.019 ----- -0.007 RESID 38 (D): -2.345 -0.114 0.061 0.070 -0.392 -0.239 RESID 39 (Y): -6.107 -0.064 1.906 0.962 0.784 -0.441 RESID 40 (N): -1.224 0.037 -1.264 0.883 1.030 0.605 RESID 41 (G): -2.075 ----- -1.185 -0.335 ----- -0.239 RESID 42 (K): -1.429 0.266 -0.575 0.417 1.400 0.289 RESID 43 (V): 2.402 0.082 0.966 -0.073 0.305 0.517 RESID 44 (L): 4.666 -0.036 0.697 -0.483 0.879 0.235 RESID 45 (S): 2.299 -0.020 0.192 1.773 0.363 0.658 RESID 46 (I): -4.487 0.048 -0.021 0.636 -0.129 -0.537 RESID 47 (R): -0.604 0.169 0.412 -0.733 1.717 0.171 RESID 48 (Q): 3.039 -0.171 1.334 0.740 -0.199 0.382 RESID 49 (D): -3.409 -0.081 0.736 0.193 0.325 0.368 RESID 50 (D): -2.627 0.227 -0.476 0.648 0.944 -0.752 RESID 51 (L): -1.781 -0.019 -0.441 -0.103 -0.097 -0.284 RESID 52 (R): 0.241 -0.024 -0.013 0.631 -0.197 0.134 RESID 53 (T): 1.254 -0.137 0.594 1.247 0.225 0.244 RESID 54 (L): 0.428 0.425 -0.295 -0.089 2.367 0.159 RESID 55 (A): 2.532 -0.045 -0.193 1.428 -0.726 0.630 RESID 56 (V): -0.630 0.265 1.704 0.599 -0.088 0.131 RESID 57 (I): 1.783 0.026 0.662 0.996 0.665 0.390 RESID 58 (Y): 0.956 -0.449 -0.196 4.861 1.486 0.755 RESID 59 (D): 4.108 0.131 -0.225 -0.452 0.240 0.479 RESID 60 (Q): -1.735 0.012 0.288 0.006 1.789 -0.127 RESID 61 (S): -0.060 -0.066 ----- 0.235 -0.298 -0.042 RESID 62 (P): ----- -0.173 0.452 0.646 -0.085 ----- RESID 63 (S): 0.277 0.722 -0.568 ----- -0.247 0.238 RESID 64 (V): 2.496 -0.478 1.338 1.798 0.374 -0.166 RESID 65 (L): 0.603 -0.153 0.303 -0.961 0.428 0.141 RESID 66 (T): 0.070 -0.551 -1.099 1.976 -0.350 0.087 RESID 67 (E): -3.303 0.054 0.136 -0.666 -0.283 -0.549 RESID 68 (Q): 2.356 -0.077 -0.552 0.127 0.344 -0.383 RESID 69 (L): -0.714 0.106 0.826 1.150 -0.469 0.719 RESID 70 (I): 1.385 0.212 2.603 0.454 0.395 0.042 RESID 71 (S): 4.469 0.025 1.059 1.064 -0.190 0.397 RESID 72 (W): 0.555 0.214 -0.267 -0.166 1.851 -0.020 RESID 73 (G): 1.066 ----- -0.568 -0.541 ----- 0.804 RESID 74 (V): 2.610 0.060 -0.734 -0.018 0.156 0.101 RESID 75 (L): -1.807 0.037 -0.080 -0.315 1.586 -0.667 RESID 76 (D): -2.089 -0.076 -0.645 0.486 -0.319 -0.434 RESID 77 (A): -2.798 0.032 0.040 0.099 -0.057 -0.029 RESID 78 (D): 1.027 0.218 -2.811 -0.584 0.570 -0.189 RESID 79 (A): -1.829 -0.012 -0.620 -0.407 1.435 0.600 RESID 80 (R): -1.816 -0.107 0.318 0.328 0.628 -0.660 RESID 81 (R): -3.069 -0.025 -0.871 -0.559 -0.032 0.157 RESID 82 (A): -0.513 0.203 -1.454 -1.481 0.492 0.185 RESID 83 (V): -1.502 0.110 0.371 -0.572 0.537 -0.481 RESID 84 (A): 5.019 0.131 1.118 0.045 2.667 0.275 RESID 85 (S): 0.340 -0.356 ----- 1.403 -1.870 0.473 RESID 86 (H): ----- 0.030 0.325 0.203 -1.502 ----- RESID 87 (D): -1.997 -0.046 1.012 0.286 0.433 0.199 RESID 88 (E): -1.287 -0.226 0.834 0.267 -0.763 -0.828 DATA CS_STAT_INFO N RMS: 2.205 ppm Count: 79 Average Difference: 0.345 +/- 2.191 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 88 Average Difference: -0.052 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.876 ppm Count: 80 Average Difference: -0.105 +/- 0.875 ppm DATA CS_STAT_INFO CA RMS: 0.893 ppm Count: 83 Average Difference: -0.292 +/- 0.849 ppm DATA CS_STAT_INFO CB RMS: 0.890 ppm Count: 80 Average Difference: -0.317 +/- 0.836 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 79 Average Difference: -0.042 +/- 0.432 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 5 (P): HA 4.401 4.401 4.585 -0.184 RESID 5 (P): C 176.334 176.334 175.745 0.589 RESID 5 (P): CA 62.783 62.783 62.283 0.500 RESID 5 (P): CB 32.354 32.354 33.072 -0.718 RESID 6 (K): N 121.980 121.980 123.785 -1.805 RESID 6 (K): HA 4.374 4.374 4.864 -0.490 RESID 6 (K): C 175.715 175.715 175.924 -0.209 RESID 6 (K): CA 56.172 56.172 55.039 1.133 RESID 6 (K): CB 33.270 33.270 33.307 -0.037 RESID 6 (K): H 8.546 8.546 8.339 0.207 RESID 7 (L): N 125.018 125.018 127.761 -2.743 RESID 7 (L): HA 4.523 4.523 4.281 0.242 RESID 7 (L): C 174.994 174.994 175.824 -0.830 RESID 7 (L): CA 54.050 54.050 54.940 -0.889 RESID 7 (L): CB 43.171 43.171 41.857 1.314 RESID 7 (L): H 8.620 8.620 9.120 -0.500 RESID 8 (V): N 121.522 121.522 125.978 -4.456 RESID 8 (V): HA 4.547 4.547 4.731 -0.184 RESID 8 (V): C 175.042 175.042 175.443 -0.401 RESID 8 (V): CA 61.206 61.206 62.214 -1.008 RESID 8 (V): CB 34.596 34.596 32.245 2.351 RESID 8 (V): H 8.084 8.084 8.451 -0.367 RESID 9 (L): N 126.312 126.312 128.478 -2.166 RESID 9 (L): HA 4.940 4.940 5.178 -0.238 RESID 9 (L): C 175.831 175.831 175.771 0.060 RESID 9 (L): CA 53.546 53.546 52.964 0.582 RESID 9 (L): CB 44.233 44.233 43.932 0.301 RESID 9 (L): H 9.137 9.137 9.126 0.011 RESID 10 (D): N 123.236 123.236 123.892 -0.656 RESID 10 (D): HA 4.848 4.848 4.871 -0.023 RESID 10 (D): C 176.685 176.685 176.927 -0.242 RESID 10 (D): CA 53.593 53.593 54.134 -0.541 RESID 10 (D): CB 40.820 40.820 41.951 -1.131 RESID 10 (D): H 9.002 9.002 8.489 0.513 RESID 11 (L): N 124.059 124.059 125.753 -1.694 RESID 11 (L): HA 4.066 4.066 4.165 -0.099 RESID 11 (L): C 180.169 180.169 178.444 1.725 RESID 11 (L): CA 57.013 57.013 57.158 -0.145 RESID 11 (L): CB 40.850 40.850 42.169 -1.319 RESID 11 (L): H 8.273 8.273 8.897 -0.624 RESID 12 (E): N 121.967 121.967 119.487 2.480 RESID 12 (E): HA 4.174 4.174 4.079 0.095 RESID 12 (E): C 179.719 179.719 178.738 0.981 RESID 12 (E): CA 59.628 59.628 58.737 0.891 RESID 12 (E): CB 29.560 29.560 29.213 0.347 RESID 12 (E): H 8.273 8.273 8.227 0.046 RESID 13 (R): N 119.595 119.595 120.687 -1.092 RESID 13 (R): HA 4.172 4.172 4.170 0.002 RESID 13 (R): C 179.909 179.909 179.070 0.839 RESID 13 (R): CA 57.311 57.311 58.105 -0.794 RESID 13 (R): CB 29.555 29.555 29.949 -0.394 RESID 13 (R): H 8.081 8.081 9.310 -1.230 RESID 14 (L): N 120.325 120.325 120.721 -0.396 RESID 14 (L): HA 3.947 3.947 4.040 -0.093 RESID 14 (L): C 177.166 177.166 178.411 -1.245 RESID 14 (L): CA 57.574 57.574 57.920 -0.346 RESID 14 (L): CB 41.798 41.798 41.680 0.118 RESID 14 (L): H 8.205 8.205 7.756 0.449 RESID 15 (A): N 117.835 117.835 118.272 -0.437 RESID 15 (A): HA 4.125 4.125 4.177 -0.052 RESID 15 (A): C 178.500 178.500 178.131 0.369 RESID 15 (A): CA 54.320 54.320 54.169 0.151 RESID 15 (A): CB 18.712 18.712 18.837 -0.125 RESID 15 (A): H 7.265 7.265 7.481 -0.216 RESID 16 (T): N 105.967 105.967 110.010 -4.043 RESID 16 (T): HA 4.378 4.378 4.303 0.075 RESID 16 (T): C 174.639 174.639 174.495 0.144 RESID 16 (T): CA 61.642 61.642 61.682 -0.040 RESID 16 (T): CB 69.957 69.957 68.871 1.086 RESID 16 (T): H 7.530 7.530 7.518 0.012 RESID 17 (V): N 126.962 126.962 124.773 2.189 RESID 17 (V): HA 3.985 3.985 4.135 -0.150 RESID 17 (V): CA 60.535 60.535 59.247 1.288 RESID 17 (V): CB 32.388 32.388 31.869 0.519 RESID 17 (V): H 7.208 7.208 7.232 -0.024 RESID 18 (P): HA 4.268 4.268 4.202 0.066 RESID 18 (P): C 178.094 178.094 177.355 0.739 RESID 18 (P): CA 63.848 63.848 63.388 0.460 RESID 18 (P): CB 32.711 32.711 32.343 0.368 RESID 19 (A): N 128.383 128.383 128.679 -0.296 RESID 19 (A): HA 3.944 3.944 3.941 0.003 RESID 19 (A): C 180.008 180.008 179.478 0.530 RESID 19 (A): CA 55.317 55.317 54.675 0.643 RESID 19 (A): CB 18.914 18.914 18.608 0.305 RESID 19 (A): H 8.872 8.872 8.613 0.259 RESID 20 (E): N 118.522 118.522 117.579 0.943 RESID 20 (E): HA 4.114 4.114 4.089 0.025 RESID 20 (E): C 177.573 177.573 177.904 -0.331 RESID 20 (E): CA 59.636 59.636 58.619 1.017 RESID 20 (E): CB 28.838 28.838 29.066 -0.228 RESID 20 (E): H 9.459 9.459 8.778 0.681 RESID 21 (K): N 115.147 115.147 118.026 -2.879 RESID 21 (K): HA 4.652 4.652 4.228 0.424 RESID 21 (K): C 177.045 177.045 177.671 -0.626 RESID 21 (K): CA 56.987 56.987 57.781 -0.794 RESID 21 (K): CB 33.952 33.952 33.532 0.420 RESID 21 (K): H 7.441 7.441 7.669 -0.228 RESID 22 (A): N 119.898 119.898 119.372 0.526 RESID 22 (A): HA 4.144 4.144 4.417 -0.273 RESID 22 (A): C 177.520 177.520 178.406 -0.886 RESID 22 (A): CA 53.181 53.181 52.130 1.051 RESID 22 (A): CB 20.231 20.231 18.761 1.470 RESID 22 (A): H 8.096 8.096 8.258 -0.162 RESID 23 (G): N 107.148 107.148 108.874 -1.726 RESID 23 (G): CA 49.012 49.012 47.983 1.029 RESID 23 (G): H 8.484 8.484 7.771 0.713 RESID 24 (P): HA 4.174 4.174 4.333 -0.159 RESID 24 (P): C 179.318 179.318 178.096 1.222 RESID 24 (P): CA 65.953 65.953 65.483 0.471 RESID 24 (P): CB 31.371 31.371 31.473 -0.102 RESID 25 (L): N 118.416 118.416 118.299 0.117 RESID 25 (L): HA 4.356 4.356 4.325 0.031 RESID 25 (L): C 177.871 177.871 178.733 -0.862 RESID 25 (L): CA 57.935 57.935 57.246 0.689 RESID 25 (L): CB 42.350 42.350 41.633 0.717 RESID 25 (L): H 7.394 7.394 7.879 -0.485 RESID 26 (Q): N 119.819 119.819 118.913 0.906 RESID 26 (Q): HA 3.894 3.894 3.973 -0.079 RESID 26 (Q): C 179.865 179.865 178.895 0.970 RESID 26 (Q): CA 59.771 59.771 59.078 0.693 RESID 26 (Q): CB 27.554 27.554 27.876 -0.322 RESID 26 (Q): H 8.885 8.885 8.547 0.338 RESID 27 (R): N 119.761 119.761 119.744 0.017 RESID 27 (R): HA 4.141 4.141 4.033 0.108 RESID 27 (R): C 178.950 178.950 179.003 -0.053 RESID 27 (R): CA 59.636 59.636 59.873 -0.237 RESID 27 (R): CB 30.416 30.416 30.229 0.187 RESID 27 (R): H 8.694 8.694 7.563 1.131 RESID 28 (Y): N 122.540 122.540 121.613 0.927 RESID 28 (Y): HA 4.171 4.171 4.055 0.116 RESID 28 (Y): C 177.843 177.843 177.189 0.654 RESID 28 (Y): CA 62.278 62.278 61.622 0.656 RESID 28 (Y): CB 39.713 39.713 38.347 1.366 RESID 28 (Y): H 8.211 8.211 8.366 -0.155 RESID 29 (A): N 120.477 120.477 120.721 -0.244 RESID 29 (A): HA 3.762 3.762 3.831 -0.069 RESID 29 (A): C 178.739 178.739 178.918 -0.179 RESID 29 (A): CA 55.185 55.185 55.116 0.069 RESID 29 (A): CB 17.929 17.929 18.234 -0.305 RESID 29 (A): H 9.065 9.065 8.744 0.321 RESID 30 (A): N 118.596 118.596 120.989 -2.393 RESID 30 (A): HA 4.287 4.287 4.400 -0.113 RESID 30 (A): C 180.895 180.895 179.574 1.321 RESID 30 (A): CA 55.076 55.076 54.702 0.374 RESID 30 (A): CB 18.086 18.086 18.422 -0.336 RESID 30 (A): H 7.741 7.741 8.331 -0.590 RESID 31 (T): N 116.024 116.024 116.830 -0.806 RESID 31 (T): HA 3.995 3.995 3.977 0.018 RESID 31 (T): C 176.687 176.687 176.444 0.243 RESID 31 (T): CA 66.452 66.452 67.661 -1.209 RESID 31 (T): CB 68.867 68.867 68.455 0.412 RESID 31 (T): H 7.914 7.914 8.048 -0.134 RESID 32 (I): N 121.094 121.094 122.318 -1.224 RESID 32 (I): HA 3.815 3.815 3.562 0.253 RESID 32 (I): C 178.583 178.583 178.270 0.313 RESID 32 (I): CA 64.153 64.153 65.465 -1.312 RESID 32 (I): CB 36.940 36.940 37.398 -0.458 RESID 32 (I): H 7.846 7.846 7.980 -0.134 RESID 33 (Q): N 119.832 119.832 118.221 1.611 RESID 33 (Q): HA 3.839 3.839 4.105 -0.266 RESID 33 (Q): C 178.264 178.264 178.790 -0.526 RESID 33 (Q): CA 59.858 59.858 59.155 0.703 RESID 33 (Q): CB 29.365 29.365 28.596 0.769 RESID 33 (Q): H 8.374 8.374 8.057 0.317 RESID 34 (S): N 112.726 112.726 115.180 -2.454 RESID 34 (S): HA 4.333 4.333 4.099 0.234 RESID 34 (S): C 176.817 176.817 177.508 -0.691 RESID 34 (S): CA 60.915 60.915 61.665 -0.750 RESID 34 (S): CB 63.235 63.235 62.991 0.244 RESID 34 (S): H 7.816 7.816 8.209 -0.393 RESID 35 (Q): N 120.724 120.724 120.251 0.473 RESID 35 (Q): HA 4.194 4.194 4.147 0.047 RESID 35 (Q): C 177.930 177.930 177.577 0.353 RESID 35 (Q): CA 58.109 58.109 58.351 -0.242 RESID 35 (Q): CB 29.188 29.188 28.842 0.346 RESID 35 (Q): H 8.034 8.034 8.298 -0.264 RESID 36 (R): N 116.267 116.267 116.780 -0.513 RESID 36 (R): HA 4.398 4.398 4.393 0.005 RESID 36 (R): C 177.013 177.013 176.262 0.751 RESID 36 (R): CA 56.424 56.424 55.722 0.702 RESID 36 (R): CB 31.418 31.418 30.527 0.891 RESID 36 (R): H 8.091 8.091 7.586 0.505 RESID 37 (G): N 109.299 109.299 106.513 2.786 RESID 37 (G): C 173.661 173.661 174.058 -0.397 RESID 37 (G): CA 46.270 46.270 44.700 1.570 RESID 37 (G): H 7.972 7.972 7.463 0.509 RESID 38 (D): N 119.246 119.246 118.164 1.082 RESID 38 (D): HA 4.715 4.715 4.257 0.458 RESID 38 (D): C 175.405 175.405 174.105 1.300 RESID 38 (D): CA 53.171 53.171 54.661 -1.490 RESID 38 (D): CB 41.640 41.640 41.000 0.640 RESID 38 (D): H 7.838 7.838 7.891 -0.053 RESID 39 (Y): N 121.210 121.210 121.150 0.060 RESID 39 (Y): HA 4.527 4.527 4.532 -0.005 RESID 39 (Y): C 176.937 176.937 174.723 2.214 RESID 39 (Y): CA 58.128 58.128 56.742 1.386 RESID 39 (Y): CB 38.588 38.588 40.746 -2.158 RESID 39 (Y): H 8.202 8.202 7.947 0.255 RESID 40 (N): N 120.622 120.622 119.166 1.456 RESID 40 (N): HA 4.619 4.619 4.720 -0.101 RESID 40 (N): C 175.853 175.853 176.234 -0.381 RESID 40 (N): CA 54.383 54.383 53.594 0.789 RESID 40 (N): CB 39.506 39.506 38.562 0.944 RESID 40 (N): H 8.393 8.393 8.886 -0.493 RESID 41 (G): N 107.971 107.971 109.510 -1.539 RESID 41 (G): C 173.926 173.926 173.854 0.072 RESID 41 (G): CA 45.930 45.930 45.743 0.187 RESID 41 (G): H 8.103 8.103 8.702 -0.599 RESID 42 (K): N 119.472 119.472 117.894 1.578 RESID 42 (K): HA 4.489 4.489 4.367 0.122 RESID 42 (K): C 176.201 176.201 175.530 0.671 RESID 42 (K): CA 57.709 57.709 57.514 0.195 RESID 42 (K): CB 34.345 34.345 34.001 0.344 RESID 42 (K): H 8.652 8.652 7.386 1.266 RESID 43 (V): N 112.852 112.852 113.077 -0.225 RESID 43 (V): HA 5.330 5.330 5.167 0.163 RESID 43 (V): C 174.906 174.906 173.776 1.130 RESID 43 (V): CA 59.264 59.264 60.282 -1.018 RESID 43 (V): CB 35.953 35.953 35.270 0.683 RESID 43 (V): H 7.840 7.840 7.359 0.481 RESID 44 (L): N 123.642 123.642 122.747 0.895 RESID 44 (L): HA 4.789 4.789 4.785 0.004 RESID 44 (L): C 175.260 175.260 174.508 0.752 RESID 44 (L): CA 53.876 53.876 53.440 0.436 RESID 44 (L): CB 47.498 47.498 46.600 0.898 RESID 44 (L): H 8.610 8.610 9.048 -0.438 RESID 45 (S): N 124.267 124.267 118.192 6.075 RESID 45 (S): HA 5.052 5.052 5.623 -0.571 RESID 45 (S): C 174.246 174.246 173.633 0.613 RESID 45 (S): CA 58.852 58.852 56.834 2.018 RESID 45 (S): CB 63.509 63.509 64.688 -1.179 RESID 45 (S): H 9.111 9.111 8.147 0.964 RESID 46 (I): N 118.924 118.924 120.080 -1.156 RESID 46 (I): HA 4.780 4.780 4.698 0.082 RESID 46 (I): C 174.199 174.199 174.075 0.124 RESID 46 (I): CA 59.602 59.602 58.985 0.617 RESID 46 (I): CB 41.595 41.595 40.510 1.085 RESID 46 (I): H 8.542 8.542 8.773 -0.231 RESID 47 (R): N 119.572 119.572 119.545 0.027 RESID 47 (R): HA 4.865 4.865 5.010 -0.145 RESID 47 (R): C 178.511 178.511 178.177 0.334 RESID 47 (R): CA 54.508 54.508 54.357 0.151 RESID 47 (R): CB 33.318 33.318 31.280 2.038 RESID 47 (R): H 9.488 9.488 8.510 0.978 RESID 48 (Q): N 122.809 122.809 122.098 0.711 RESID 48 (Q): HA 3.818 3.818 3.920 -0.102 RESID 48 (Q): C 178.972 178.972 176.786 2.186 RESID 48 (Q): CA 60.527 60.527 59.907 0.620 RESID 48 (Q): CB 28.284 28.284 28.192 0.092 RESID 48 (Q): H 9.350 9.350 9.040 0.310 RESID 49 (D): N 115.682 115.682 115.675 0.007 RESID 49 (D): HA 4.360 4.360 4.396 -0.036 RESID 49 (D): C 178.758 178.758 176.263 2.495 RESID 49 (D): CA 57.357 57.357 55.280 2.077 RESID 49 (D): CB 40.483 40.483 39.867 0.616 RESID 49 (D): H 8.855 8.855 8.262 0.593 RESID 50 (D): N 117.926 117.926 121.198 -3.272 RESID 50 (D): HA 4.612 4.612 4.493 0.119 RESID 50 (D): C 177.865 177.865 178.693 -0.828 RESID 50 (D): CA 58.075 58.075 56.537 1.538 RESID 50 (D): CB 41.639 41.639 41.741 -0.102 RESID 50 (D): H 7.519 7.519 7.585 -0.066 RESID 51 (L): N 118.893 118.893 121.780 -2.887 RESID 51 (L): HA 3.912 3.912 4.152 -0.240 RESID 51 (L): C 178.254 178.254 178.628 -0.374 RESID 51 (L): CA 58.129 58.129 57.187 0.942 RESID 51 (L): CB 41.397 41.397 42.134 -0.737 RESID 51 (L): H 7.444 7.444 7.905 -0.461 RESID 52 (R): N 117.366 117.366 118.781 -1.415 RESID 52 (R): HA 3.910 3.910 4.038 -0.128 RESID 52 (R): C 178.886 178.886 177.942 0.944 RESID 52 (R): CA 60.285 60.285 59.016 1.269 RESID 52 (R): CB 29.818 29.818 29.916 -0.098 RESID 52 (R): H 7.757 7.757 7.657 0.100 RESID 53 (T): N 118.266 118.266 117.095 1.171 RESID 53 (T): HA 3.924 3.924 3.952 -0.028 RESID 53 (T): C 176.626 176.626 176.042 0.584 RESID 53 (T): CA 67.001 67.001 65.983 1.018 RESID 53 (T): CB 68.759 68.759 68.553 0.206 RESID 53 (T): H 7.973 7.973 7.674 0.299 RESID 54 (L): N 122.030 122.030 120.416 1.614 RESID 54 (L): HA 3.809 3.809 3.460 0.349 RESID 54 (L): C 177.755 177.755 177.759 -0.004 RESID 54 (L): CA 57.823 57.823 57.668 0.155 RESID 54 (L): CB 43.089 43.089 40.769 2.320 RESID 54 (L): H 8.355 8.355 7.401 0.954 RESID 55 (A): N 122.634 122.634 120.580 2.054 RESID 55 (A): HA 3.892 3.892 3.987 -0.095 RESID 55 (A): C 179.192 179.192 179.013 0.179 RESID 55 (A): CA 56.505 56.505 55.053 1.452 RESID 55 (A): CB 17.164 17.164 17.977 -0.813 RESID 55 (A): H 8.195 8.195 7.550 0.645 RESID 56 (V): N 118.079 118.079 117.827 0.252 RESID 56 (V): HA 3.861 3.861 3.781 0.080 RESID 56 (V): C 180.389 180.389 177.591 2.798 RESID 56 (V): CA 66.587 66.587 65.452 1.135 RESID 56 (V): CB 31.693 31.693 31.494 0.199 RESID 56 (V): H 7.402 7.402 7.247 0.155 RESID 57 (I): N 122.536 122.536 118.991 3.545 RESID 57 (I): HA 3.604 3.604 3.621 -0.017 RESID 57 (I): C 177.942 177.942 177.772 0.170 RESID 57 (I): CA 65.843 65.843 64.539 1.304 RESID 57 (I): CB 38.386 38.386 37.882 0.504 RESID 57 (I): H 7.893 7.893 7.654 0.239 RESID 58 (Y): N 117.060 117.060 117.010 0.050 RESID 58 (Y): HA 4.131 4.131 4.498 -0.367 RESID 58 (Y): C 174.728 174.728 175.359 -0.631 RESID 58 (Y): CA 60.764 60.764 55.914 4.850 RESID 58 (Y): CB 39.027 39.027 37.552 1.475 RESID 58 (Y): H 8.319 8.319 7.614 0.705 RESID 59 (D): N 122.545 122.545 119.241 3.304 RESID 59 (D): HA 4.350 4.350 4.321 0.029 RESID 59 (D): C 174.853 174.853 175.003 -0.150 RESID 59 (D): CA 55.113 55.113 55.371 -0.258 RESID 59 (D): CB 39.812 39.812 39.736 0.076 RESID 59 (D): H 8.177 8.177 7.702 0.475 RESID 60 (Q): N 116.007 116.007 118.796 -2.789 RESID 60 (Q): HA 4.730 4.730 4.563 0.167 RESID 60 (Q): C 174.853 174.853 173.871 0.982 RESID 60 (Q): CA 53.513 53.513 54.144 -0.631 RESID 60 (Q): CB 34.384 34.384 32.513 1.871 RESID 60 (Q): H 8.424 8.424 8.391 0.033 RESID 61 (S): N 116.009 116.009 115.121 0.888 RESID 61 (S): HA 4.783 4.783 4.834 -0.051 RESID 61 (S): CA 56.443 56.443 55.151 1.292 RESID 61 (S): CB 62.811 62.811 64.026 -1.215 RESID 61 (S): H 8.424 8.424 8.389 0.035 RESID 62 (P): HA 4.036 4.036 4.173 -0.137 RESID 62 (P): C 179.161 179.161 178.136 1.025 RESID 62 (P): CA 66.496 66.496 65.067 1.429 RESID 62 (P): CB 31.780 31.780 31.688 0.093 RESID 63 (S): N 114.103 114.103 113.659 0.444 RESID 63 (S): HA 4.838 4.838 4.147 0.691 RESID 63 (S): C 176.141 176.141 176.730 -0.589 RESID 63 (S): CB 62.293 62.293 62.795 -0.502 RESID 63 (S): H 8.596 8.596 7.756 0.840 RESID 64 (V): N 125.461 125.461 121.627 3.834 RESID 64 (V): HA 3.561 3.561 3.958 -0.397 RESID 64 (V): C 178.754 178.754 177.158 1.596 RESID 64 (V): CA 66.432 66.432 64.014 2.418 RESID 64 (V): CB 32.017 32.017 31.563 0.454 RESID 64 (V): H 7.381 7.381 7.447 -0.066 RESID 65 (L): N 121.843 121.843 122.150 -0.307 RESID 65 (L): HA 3.899 3.899 4.056 -0.157 RESID 65 (L): C 178.836 178.836 178.472 0.364 RESID 65 (L): CA 57.312 57.312 58.770 -1.458 RESID 65 (L): CB 41.255 41.255 40.999 0.256 RESID 65 (L): H 8.437 8.437 7.887 0.550 RESID 66 (T): N 115.794 115.794 113.257 2.537 RESID 66 (T): HA 3.321 3.321 3.852 -0.531 RESID 66 (T): C 175.591 175.591 176.340 -0.749 RESID 66 (T): CA 69.056 69.056 66.771 2.285 RESID 66 (T): CB 67.992 67.992 68.520 -0.528 RESID 66 (T): H 8.079 8.079 8.541 -0.462 RESID 67 (E): N 118.543 118.543 120.478 -1.935 RESID 67 (E): HA 3.841 3.841 3.936 -0.095 RESID 67 (E): C 179.342 179.342 178.917 0.425 RESID 67 (E): CA 59.225 59.225 59.538 -0.313 RESID 67 (E): CB 28.921 28.921 29.023 -0.103 RESID 67 (E): H 7.594 7.594 7.750 -0.156 RESID 68 (Q): N 120.882 120.882 119.111 1.771 RESID 68 (Q): HA 3.700 3.700 3.636 0.064 RESID 68 (Q): C 177.403 177.403 178.304 -0.901 RESID 68 (Q): CA 58.394 58.394 57.692 0.702 RESID 68 (Q): CB 28.374 28.374 27.989 0.385 RESID 68 (Q): H 7.847 7.847 7.516 0.331 RESID 69 (L): N 118.421 118.421 120.418 -1.997 RESID 69 (L): HA 3.473 3.473 3.789 -0.316 RESID 69 (L): C 180.177 180.177 179.373 0.804 RESID 69 (L): CA 58.413 58.413 57.633 0.780 RESID 69 (L): CB 40.971 40.971 40.988 -0.017 RESID 69 (L): H 7.986 7.986 7.461 0.525 RESID 70 (I): N 121.346 121.346 118.811 2.535 RESID 70 (I): HA 4.160 4.160 4.047 0.113 RESID 70 (I): C 180.910 180.910 178.329 2.581 RESID 70 (I): CA 65.050 65.050 64.456 0.594 RESID 70 (I): CB 38.345 38.345 38.039 0.306 RESID 70 (I): H 8.262 8.262 8.176 0.086 RESID 71 (S): N 120.236 120.236 115.351 4.885 RESID 71 (S): HA 4.273 4.273 4.230 0.043 RESID 71 (S): C 177.045 177.045 176.059 0.986 RESID 71 (S): CA 62.544 62.544 60.899 1.645 RESID 71 (S): CB 62.839 62.839 62.746 0.093 RESID 71 (S): H 8.388 8.388 7.758 0.630 RESID 72 (W): N 119.364 119.364 120.869 -1.505 RESID 72 (W): HA 4.926 4.926 4.763 0.163 RESID 72 (W): C 176.839 176.839 177.021 -0.182 RESID 72 (W): CA 55.764 55.764 57.347 -1.583 RESID 72 (W): CB 31.264 31.264 28.642 2.622 RESID 72 (W): H 8.066 8.066 7.898 0.168 RESID 73 (G): N 106.514 106.514 105.575 0.939 RESID 73 (G): C 174.697 174.697 174.941 -0.244 RESID 73 (G): CA 45.403 45.403 45.860 -0.457 RESID 73 (G): H 8.242 8.242 7.589 0.653 RESID 74 (V): N 114.793 114.793 119.575 -4.782 RESID 74 (V): HA 4.197 4.197 3.995 0.202 RESID 74 (V): C 174.015 174.015 175.302 -1.287 RESID 74 (V): CA 63.113 63.113 64.582 -1.469 RESID 74 (V): CB 32.849 32.849 32.568 0.281 RESID 74 (V): H 7.834 7.834 7.945 -0.111 RESID 75 (L): N 118.357 118.357 119.922 -1.565 RESID 75 (L): HA 4.911 4.911 5.049 -0.138 RESID 75 (L): C 175.022 175.022 175.114 -0.092 RESID 75 (L): CA 52.632 52.632 52.597 0.035 RESID 75 (L): CB 47.158 47.158 45.755 1.403 RESID 75 (L): H 6.898 6.898 7.621 -0.723 RESID 76 (D): N 122.400 122.400 125.223 -2.823 RESID 76 (D): HA 4.603 4.603 4.566 0.037 RESID 76 (D): C 176.384 176.384 177.245 -0.861 RESID 76 (D): CA 54.383 54.383 54.414 -0.031 RESID 76 (D): CB 43.227 43.227 42.986 0.241 RESID 76 (D): H 8.412 8.412 8.786 -0.374 RESID 77 (A): N 123.828 123.828 128.161 -4.333 RESID 77 (A): HA 4.054 4.054 4.009 0.045 RESID 77 (A): C 179.068 179.068 178.370 0.698 RESID 77 (A): CA 54.731 54.731 54.617 0.114 RESID 77 (A): CB 18.749 18.749 19.033 -0.284 RESID 77 (A): H 8.601 8.601 8.649 -0.048 RESID 78 (D): N 118.882 118.882 117.578 1.304 RESID 78 (D): HA 4.513 4.513 4.601 -0.088 RESID 78 (D): C 174.868 174.868 178.070 -3.202 RESID 78 (D): CA 56.278 56.278 56.753 -0.475 RESID 78 (D): CB 40.908 40.908 40.809 0.099 RESID 78 (D): H 8.791 8.791 8.827 -0.036 RESID 79 (A): N 121.027 121.027 122.383 -1.356 RESID 79 (A): HA 4.001 4.001 4.083 -0.082 RESID 79 (A): C 178.803 178.803 178.963 -0.160 RESID 79 (A): CA 54.391 54.391 54.873 -0.482 RESID 79 (A): CB 19.920 19.920 18.362 1.558 RESID 79 (A): H 8.287 8.287 7.744 0.543 RESID 80 (R): N 115.805 115.805 117.278 -1.473 RESID 80 (R): HA 3.924 3.924 3.966 -0.042 RESID 80 (R): C 178.254 178.254 178.196 0.058 RESID 80 (R): CA 59.229 59.229 58.609 0.620 RESID 80 (R): CB 30.257 30.257 29.267 0.990 RESID 80 (R): H 7.689 7.689 7.780 -0.091 RESID 81 (R): N 117.554 117.554 118.304 -0.750 RESID 81 (R): HA 4.206 4.206 4.063 0.143 RESID 81 (R): C 177.214 177.214 176.941 0.273 RESID 81 (R): CA 57.693 57.693 58.306 -0.613 RESID 81 (R): CB 30.242 30.242 29.794 0.448 RESID 81 (R): H 7.782 7.782 7.952 -0.170 RESID 82 (A): N 121.590 121.590 120.376 1.214 RESID 82 (A): HA 4.279 4.279 4.226 0.053 RESID 82 (A): C 177.798 177.798 178.609 -0.811 RESID 82 (A): CA 53.255 53.255 53.959 -0.704 RESID 82 (A): CB 19.563 19.563 19.761 -0.198 RESID 82 (A): H 7.875 7.875 7.562 0.313 RESID 83 (V): N 114.483 114.483 118.199 -3.716 RESID 83 (V): HA 4.141 4.141 3.903 0.238 RESID 83 (V): C 175.572 175.572 175.310 0.262 RESID 83 (V): CA 62.041 62.041 62.763 -0.722 RESID 83 (V): CB 32.781 32.781 32.273 0.507 RESID 83 (V): H 7.503 7.503 7.386 0.117 RESID 84 (A): N 125.870 125.870 123.031 2.839 RESID 84 (A): HA 4.321 4.321 4.145 0.176 RESID 84 (A): C 177.696 177.696 176.500 1.196 RESID 84 (A): CA 52.771 52.771 52.902 -0.131 RESID 84 (A): CB 19.512 19.512 18.061 1.451 RESID 84 (A): H 7.876 7.876 7.604 0.272 RESID 85 (S): N 114.965 114.965 119.153 -4.188 RESID 85 (S): HA 4.396 4.396 4.529 -0.133 RESID 85 (S): CA 58.393 58.393 57.414 0.979 RESID 85 (S): CB 63.915 63.915 64.901 -0.986 RESID 85 (S): H 8.521 8.521 8.068 0.453 RESID 86 (H): HA 4.666 4.666 4.481 0.185 RESID 86 (H): C 174.868 174.868 174.662 0.206 RESID 86 (H): CA 56.321 56.321 57.223 -0.902 RESID 86 (H): CB 30.312 30.312 30.543 -0.230 RESID 87 (D): N 121.205 121.205 123.377 -2.172 RESID 87 (D): HA 4.603 4.603 4.633 -0.030 RESID 87 (D): C 175.917 175.917 175.847 0.070 RESID 87 (D): CA 54.577 54.577 54.850 -0.273 RESID 87 (D): CB 41.256 41.256 40.725 0.531 RESID 87 (D): H 8.326 8.326 8.767 -0.441 RESID 88 (E): N 121.167 121.167 123.000 -1.833 RESID 88 (E): HA 4.317 4.317 4.612 -0.295 RESID 88 (E): C 175.455 175.455 175.732 -0.277 RESID 88 (E): CA 56.372 56.372 55.531 0.841 RESID 88 (E): CB 30.373 30.373 31.310 -0.937 RESID 88 (E): H 8.352 8.352 8.513 -0.161 N HA C CA CB H RESID 6 (K): -1.805 -0.490 -0.209 1.133 -0.037 0.207 RESID 7 (L): -2.743 0.242 -0.830 -0.889 1.314 -0.500 RESID 8 (V): -4.456 -0.184 -0.401 -1.008 2.351 -0.367 RESID 9 (L): -2.166 -0.238 0.060 0.582 0.301 0.011 RESID 10 (D): -0.656 -0.023 -0.242 -0.541 -1.131 0.513 RESID 11 (L): -1.694 -0.099 1.725 -0.145 -1.319 -0.624 RESID 12 (E): 2.480 0.095 0.981 0.891 0.347 0.046 RESID 13 (R): -1.092 0.002 0.839 -0.794 -0.394 -1.230 RESID 14 (L): -0.396 -0.093 -1.245 -0.346 0.118 0.449 RESID 15 (A): -0.437 -0.052 0.369 0.151 -0.125 -0.216 RESID 16 (T): -4.043 0.075 0.144 -0.040 1.086 0.012 RESID 17 (V): 2.189 -0.150 ----- 1.288 0.519 -0.024 RESID 18 (P): ----- 0.066 0.739 0.460 0.368 ----- RESID 19 (A): -0.296 0.003 0.530 0.643 0.305 0.259 RESID 20 (E): 0.943 0.025 -0.331 1.017 -0.228 0.681 RESID 21 (K): -2.879 0.424 -0.626 -0.794 0.420 -0.228 RESID 22 (A): 0.526 -0.273 -0.886 1.051 1.470 -0.162 RESID 23 (G): -1.726 ----- ----- 1.029 ----- 0.713 RESID 24 (P): ----- -0.159 1.222 0.471 -0.102 ----- RESID 25 (L): 0.117 0.031 -0.862 0.689 0.717 -0.485 RESID 26 (Q): 0.906 -0.079 0.970 0.693 -0.322 0.338 RESID 27 (R): 0.017 0.108 -0.053 -0.237 0.187 1.131 RESID 28 (Y): 0.927 0.116 0.654 0.656 1.366 -0.155 RESID 29 (A): -0.244 -0.069 -0.179 0.069 -0.305 0.321 RESID 30 (A): -2.393 -0.113 1.321 0.374 -0.336 -0.590 RESID 31 (T): -0.806 0.018 0.243 -1.209 0.412 -0.134 RESID 32 (I): -1.224 0.253 0.313 -1.312 -0.458 -0.134 RESID 33 (Q): 1.611 -0.266 -0.526 0.703 0.769 0.317 RESID 34 (S): -2.454 0.234 -0.691 -0.750 0.244 -0.393 RESID 35 (Q): 0.473 0.047 0.353 -0.242 0.346 -0.264 RESID 36 (R): -0.513 0.005 0.751 0.702 0.891 0.505 RESID 37 (G): 2.786 ----- -0.397 1.570 ----- 0.509 RESID 38 (D): 1.082 0.458 1.300 -1.490 0.640 -0.053 RESID 39 (Y): 0.060 -0.005 2.214 1.386 -2.158 0.255 RESID 40 (N): 1.456 -0.101 -0.381 0.789 0.944 -0.493 RESID 41 (G): -1.539 ----- 0.072 0.187 ----- -0.599 RESID 42 (K): 1.578 0.122 0.671 0.195 0.344 1.266 RESID 43 (V): -0.225 0.163 1.130 -1.018 0.683 0.481 RESID 44 (L): 0.895 0.004 0.752 0.436 0.898 -0.438 RESID 45 (S): 6.075 -0.571 0.613 2.018 -1.179 0.964 RESID 46 (I): -1.156 0.082 0.124 0.617 1.085 -0.231 RESID 47 (R): 0.027 -0.145 0.334 0.151 2.038 0.978 RESID 48 (Q): 0.711 -0.102 2.186 0.620 0.092 0.310 RESID 49 (D): 0.007 -0.036 2.495 2.077 0.616 0.593 RESID 50 (D): -3.272 0.119 -0.828 1.538 -0.102 -0.066 RESID 51 (L): -2.887 -0.240 -0.374 0.942 -0.737 -0.461 RESID 52 (R): -1.415 -0.128 0.944 1.269 -0.098 0.100 RESID 53 (T): 1.171 -0.028 0.584 1.018 0.206 0.299 RESID 54 (L): 1.614 0.349 -0.004 0.155 2.320 0.954 RESID 55 (A): 2.054 -0.095 0.179 1.452 -0.813 0.645 RESID 56 (V): 0.252 0.080 2.798 1.135 0.199 0.155 RESID 57 (I): 3.545 -0.017 0.170 1.304 0.504 0.239 RESID 58 (Y): 0.050 -0.367 -0.631 4.850 1.475 0.705 RESID 59 (D): 3.304 0.029 -0.150 -0.258 0.076 0.475 RESID 60 (Q): -2.789 0.167 0.982 -0.631 1.871 0.033 RESID 61 (S): 0.888 -0.051 ----- 1.292 -1.215 0.035 RESID 62 (P): ----- -0.137 1.025 1.429 0.093 ----- RESID 63 (S): 0.444 0.691 -0.589 ----- -0.502 0.840 RESID 64 (V): 3.834 -0.397 1.596 2.418 0.454 -0.066 RESID 65 (L): -0.307 -0.157 0.364 -1.458 0.256 0.550 RESID 66 (T): 2.537 -0.531 -0.749 2.285 -0.528 -0.462 RESID 67 (E): -1.935 -0.095 0.425 -0.313 -0.103 -0.156 RESID 68 (Q): 1.771 0.064 -0.901 0.702 0.385 0.331 RESID 69 (L): -1.997 -0.316 0.804 0.780 -0.017 0.525 RESID 70 (I): 2.535 0.113 2.581 0.594 0.306 0.086 RESID 71 (S): 4.885 0.043 0.986 1.645 0.093 0.630 RESID 72 (W): -1.505 0.163 -0.182 -1.583 2.622 0.168 RESID 73 (G): 0.939 ----- -0.244 -0.457 ----- 0.653 RESID 74 (V): -4.782 0.202 -1.287 -1.469 0.281 -0.111 RESID 75 (L): -1.565 -0.138 -0.092 0.035 1.403 -0.723 RESID 76 (D): -2.823 0.037 -0.861 -0.031 0.241 -0.374 RESID 77 (A): -4.333 0.045 0.698 0.114 -0.284 -0.048 RESID 78 (D): 1.304 -0.088 -3.202 -0.475 0.099 -0.036 RESID 79 (A): -1.356 -0.082 -0.160 -0.482 1.558 0.543 RESID 80 (R): -1.473 -0.042 0.058 0.620 0.990 -0.091 RESID 81 (R): -0.750 0.143 0.273 -0.613 0.448 -0.170 RESID 82 (A): 1.214 0.053 -0.811 -0.704 -0.198 0.313 RESID 83 (V): -3.716 0.238 0.262 -0.722 0.507 0.117 RESID 84 (A): 2.839 0.176 1.196 -0.131 1.451 0.272 RESID 85 (S): -4.188 -0.133 ----- 0.979 -0.986 0.453 RESID 86 (H): ----- 0.185 0.206 -0.902 -0.230 ----- RESID 87 (D): -2.172 -0.030 0.070 -0.273 0.531 -0.441 RESID 88 (E): -1.833 -0.295 -0.277 0.841 -0.937 -0.161 DATA CS_STAT_INFO N RMS: 2.218 ppm Count: 79 Average Difference: 0.253 +/- 2.217 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 88 Average Difference: -0.015 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.989 ppm Count: 80 Average Difference: -0.259 +/- 0.961 ppm DATA CS_STAT_INFO CA RMS: 1.108 ppm Count: 83 Average Difference: -0.352 +/- 1.057 ppm DATA CS_STAT_INFO CB RMS: 0.914 ppm Count: 80 Average Difference: -0.296 +/- 0.870 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 79 Average Difference: -0.118 +/- 0.474 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 5 (P): HA 4.401 4.401 4.180 0.221 RESID 5 (P): C 176.334 176.334 176.206 0.128 RESID 5 (P): CA 62.783 62.783 63.705 -0.922 RESID 5 (P): CB 32.354 32.354 31.661 0.693 RESID 6 (K): N 121.980 121.980 124.576 -2.596 RESID 6 (K): HA 4.374 4.374 4.224 0.150 RESID 6 (K): C 175.715 175.715 176.706 -0.991 RESID 6 (K): CA 56.172 56.172 56.046 0.126 RESID 6 (K): CB 33.270 33.270 32.486 0.784 RESID 6 (K): H 8.546 8.546 8.283 0.263 RESID 7 (L): N 125.018 125.018 130.304 -5.286 RESID 7 (L): HA 4.523 4.523 4.457 0.066 RESID 7 (L): C 174.994 174.994 175.645 -0.651 RESID 7 (L): CA 54.050 54.050 54.457 -0.407 RESID 7 (L): CB 43.171 43.171 41.617 1.554 RESID 7 (L): H 8.620 8.620 8.259 0.361 RESID 8 (V): N 121.522 121.522 125.103 -3.581 RESID 8 (V): HA 4.547 4.547 4.487 0.060 RESID 8 (V): C 175.042 175.042 175.297 -0.255 RESID 8 (V): CA 61.206 61.206 60.881 0.325 RESID 8 (V): CB 34.596 34.596 31.584 3.013 RESID 8 (V): H 8.084 8.084 7.993 0.091 RESID 9 (L): N 126.312 126.312 129.391 -3.079 RESID 9 (L): HA 4.940 4.940 4.896 0.044 RESID 9 (L): C 175.831 175.831 175.789 0.042 RESID 9 (L): CA 53.546 53.546 53.769 -0.223 RESID 9 (L): CB 44.233 44.233 43.207 1.026 RESID 9 (L): H 9.137 9.137 9.328 -0.191 RESID 10 (D): N 123.236 123.236 124.143 -0.907 RESID 10 (D): HA 4.848 4.848 4.951 -0.103 RESID 10 (D): C 176.685 176.685 176.829 -0.144 RESID 10 (D): CA 53.593 53.593 53.837 -0.244 RESID 10 (D): CB 40.820 40.820 41.623 -0.803 RESID 10 (D): H 9.002 9.002 8.389 0.613 RESID 11 (L): N 124.059 124.059 125.708 -1.649 RESID 11 (L): HA 4.066 4.066 4.198 -0.132 RESID 11 (L): C 180.169 180.169 178.081 2.088 RESID 11 (L): CA 57.013 57.013 56.822 0.191 RESID 11 (L): CB 40.850 40.850 41.996 -1.146 RESID 11 (L): H 8.273 8.273 8.580 -0.307 RESID 12 (E): N 121.967 121.967 118.155 3.812 RESID 12 (E): HA 4.174 4.174 4.133 0.041 RESID 12 (E): C 179.719 179.719 179.431 0.288 RESID 12 (E): CA 59.628 59.628 58.656 0.973 RESID 12 (E): CB 29.560 29.560 29.524 0.036 RESID 12 (E): H 8.273 8.273 7.741 0.532 RESID 13 (R): N 119.595 119.595 121.644 -2.049 RESID 13 (R): HA 4.172 4.172 4.175 -0.003 RESID 13 (R): C 179.909 179.909 178.494 1.415 RESID 13 (R): CA 57.311 57.311 58.005 -0.695 RESID 13 (R): CB 29.555 29.555 29.710 -0.155 RESID 13 (R): H 8.081 8.081 9.072 -0.991 RESID 14 (L): N 120.325 120.325 116.978 3.347 RESID 14 (L): HA 3.947 3.947 4.114 -0.167 RESID 14 (L): C 177.166 177.166 176.717 0.449 RESID 14 (L): CA 57.574 57.574 56.374 1.200 RESID 14 (L): CB 41.798 41.798 41.659 0.139 RESID 14 (L): H 8.205 8.205 7.450 0.755 RESID 15 (A): N 117.835 117.835 118.536 -0.701 RESID 15 (A): HA 4.125 4.125 4.254 -0.129 RESID 15 (A): C 178.500 178.500 178.360 0.140 RESID 15 (A): CA 54.320 54.320 53.697 0.623 RESID 15 (A): CB 18.712 18.712 19.627 -0.915 RESID 15 (A): H 7.265 7.265 7.468 -0.203 RESID 16 (T): N 105.967 105.967 109.720 -3.753 RESID 16 (T): HA 4.378 4.378 4.268 0.110 RESID 16 (T): C 174.639 174.639 174.984 -0.345 RESID 16 (T): CA 61.642 61.642 62.596 -0.954 RESID 16 (T): CB 69.957 69.957 69.317 0.640 RESID 16 (T): H 7.530 7.530 7.479 0.051 RESID 17 (V): N 126.962 126.962 124.382 2.580 RESID 17 (V): HA 3.985 3.985 4.166 -0.181 RESID 17 (V): CA 60.535 60.535 59.759 0.776 RESID 17 (V): CB 32.388 32.388 31.790 0.598 RESID 17 (V): H 7.208 7.208 7.236 -0.028 RESID 18 (P): HA 4.268 4.268 4.239 0.029 RESID 18 (P): C 178.094 178.094 177.690 0.404 RESID 18 (P): CA 63.848 63.848 63.393 0.455 RESID 18 (P): CB 32.711 32.711 32.117 0.594 RESID 19 (A): N 128.383 128.383 127.010 1.373 RESID 19 (A): HA 3.944 3.944 4.000 -0.056 RESID 19 (A): C 180.008 180.008 179.170 0.838 RESID 19 (A): CA 55.317 55.317 54.650 0.667 RESID 19 (A): CB 18.914 18.914 18.575 0.339 RESID 19 (A): H 8.872 8.872 8.672 0.200 RESID 20 (E): N 118.522 118.522 117.256 1.266 RESID 20 (E): HA 4.114 4.114 4.120 -0.006 RESID 20 (E): C 177.573 177.573 177.255 0.318 RESID 20 (E): CA 59.636 59.636 58.110 1.526 RESID 20 (E): CB 28.838 28.838 28.924 -0.086 RESID 20 (E): H 9.459 9.459 8.761 0.698 RESID 21 (K): N 115.147 115.147 117.898 -2.751 RESID 21 (K): HA 4.652 4.652 4.264 0.388 RESID 21 (K): C 177.045 177.045 177.013 0.032 RESID 21 (K): CA 56.987 56.987 57.482 -0.495 RESID 21 (K): CB 33.952 33.952 33.728 0.224 RESID 21 (K): H 7.441 7.441 7.860 -0.419 RESID 22 (A): N 119.898 119.898 120.233 -0.335 RESID 22 (A): HA 4.144 4.144 4.752 -0.608 RESID 22 (A): C 177.520 177.520 178.807 -1.287 RESID 22 (A): CA 53.181 53.181 52.320 0.861 RESID 22 (A): CB 20.231 20.231 18.883 1.348 RESID 22 (A): H 8.096 8.096 8.294 -0.198 RESID 23 (G): N 107.148 107.148 109.137 -1.989 RESID 23 (G): CA 49.012 49.012 48.002 1.010 RESID 23 (G): H 8.484 8.484 7.915 0.569 RESID 24 (P): HA 4.174 4.174 4.386 -0.212 RESID 24 (P): C 179.318 179.318 178.296 1.022 RESID 24 (P): CA 65.953 65.953 65.356 0.597 RESID 24 (P): CB 31.371 31.371 31.470 -0.099 RESID 25 (L): N 118.416 118.416 120.221 -1.805 RESID 25 (L): HA 4.356 4.356 4.063 0.293 RESID 25 (L): C 177.871 177.871 178.592 -0.721 RESID 25 (L): CA 57.935 57.935 58.224 -0.289 RESID 25 (L): CB 42.350 42.350 41.842 0.508 RESID 25 (L): H 7.394 7.394 8.043 -0.649 RESID 26 (Q): N 119.819 119.819 118.093 1.726 RESID 26 (Q): HA 3.894 3.894 3.981 -0.087 RESID 26 (Q): C 179.865 179.865 178.615 1.250 RESID 26 (Q): CA 59.771 59.771 59.337 0.434 RESID 26 (Q): CB 27.554 27.554 28.588 -1.034 RESID 26 (Q): H 8.885 8.885 8.594 0.291 RESID 27 (R): N 119.761 119.761 120.107 -0.346 RESID 27 (R): HA 4.141 4.141 4.089 0.052 RESID 27 (R): C 178.950 178.950 178.634 0.316 RESID 27 (R): CA 59.636 59.636 58.490 1.146 RESID 27 (R): CB 30.416 30.416 29.452 0.964 RESID 27 (R): H 8.694 8.694 8.273 0.421 RESID 28 (Y): N 122.540 122.540 121.875 0.665 RESID 28 (Y): HA 4.171 4.171 4.069 0.102 RESID 28 (Y): C 177.843 177.843 177.165 0.678 RESID 28 (Y): CA 62.278 62.278 61.745 0.533 RESID 28 (Y): CB 39.713 39.713 38.242 1.471 RESID 28 (Y): H 8.211 8.211 8.334 -0.123 RESID 29 (A): N 120.477 120.477 121.030 -0.553 RESID 29 (A): HA 3.762 3.762 3.887 -0.125 RESID 29 (A): C 178.739 178.739 179.340 -0.601 RESID 29 (A): CA 55.185 55.185 55.275 -0.090 RESID 29 (A): CB 17.929 17.929 17.961 -0.032 RESID 29 (A): H 9.065 9.065 8.561 0.504 RESID 30 (A): N 118.596 118.596 120.432 -1.836 RESID 30 (A): HA 4.287 4.287 3.990 0.297 RESID 30 (A): C 180.895 180.895 180.122 0.773 RESID 30 (A): CA 55.076 55.076 55.231 -0.155 RESID 30 (A): CB 18.086 18.086 18.184 -0.098 RESID 30 (A): H 7.741 7.741 8.618 -0.877 RESID 31 (T): N 116.024 116.024 117.448 -1.424 RESID 31 (T): HA 3.995 3.995 4.007 -0.012 RESID 31 (T): C 176.687 176.687 176.519 0.168 RESID 31 (T): CA 66.452 66.452 66.660 -0.208 RESID 31 (T): CB 68.867 68.867 68.541 0.326 RESID 31 (T): H 7.914 7.914 8.097 -0.183 RESID 32 (I): N 121.094 121.094 121.653 -0.559 RESID 32 (I): HA 3.815 3.815 3.577 0.238 RESID 32 (I): C 178.583 178.583 178.080 0.503 RESID 32 (I): CA 64.153 64.153 63.847 0.306 RESID 32 (I): CB 36.940 36.940 36.474 0.466 RESID 32 (I): H 7.846 7.846 8.191 -0.345 RESID 33 (Q): N 119.832 119.832 119.004 0.828 RESID 33 (Q): HA 3.839 3.839 3.856 -0.017 RESID 33 (Q): C 178.264 178.264 178.722 -0.458 RESID 33 (Q): CA 59.858 59.858 59.413 0.445 RESID 33 (Q): CB 29.365 29.365 28.605 0.760 RESID 33 (Q): H 8.374 8.374 8.344 0.030 RESID 34 (S): N 112.726 112.726 113.927 -1.201 RESID 34 (S): HA 4.333 4.333 4.136 0.197 RESID 34 (S): C 176.817 176.817 176.536 0.281 RESID 34 (S): CA 60.915 60.915 61.279 -0.364 RESID 34 (S): CB 63.235 63.235 62.895 0.340 RESID 34 (S): H 7.816 7.816 8.176 -0.360 RESID 35 (Q): N 120.724 120.724 121.053 -0.329 RESID 35 (Q): HA 4.194 4.194 4.151 0.043 RESID 35 (Q): C 177.930 177.930 177.940 -0.010 RESID 35 (Q): CA 58.109 58.109 57.886 0.223 RESID 35 (Q): CB 29.188 29.188 28.779 0.409 RESID 35 (Q): H 8.034 8.034 8.199 -0.165 RESID 36 (R): N 116.267 116.267 116.705 -0.438 RESID 36 (R): HA 4.398 4.398 4.370 0.028 RESID 36 (R): C 177.013 177.013 177.595 -0.582 RESID 36 (R): CA 56.424 56.424 56.017 0.407 RESID 36 (R): CB 31.418 31.418 30.437 0.981 RESID 36 (R): H 8.091 8.091 7.674 0.417 RESID 37 (G): N 109.299 109.299 109.726 -0.427 RESID 37 (G): C 173.661 173.661 174.122 -0.461 RESID 37 (G): CA 46.270 46.270 45.776 0.494 RESID 37 (G): H 7.972 7.972 7.837 0.135 RESID 38 (D): N 119.246 119.246 119.424 -0.178 RESID 38 (D): HA 4.715 4.715 4.611 0.104 RESID 38 (D): C 175.405 175.405 174.877 0.528 RESID 38 (D): CA 53.171 53.171 53.074 0.097 RESID 38 (D): CB 41.640 41.640 43.212 -1.572 RESID 38 (D): H 7.838 7.838 7.701 0.137 RESID 39 (Y): N 121.210 121.210 117.441 3.769 RESID 39 (Y): HA 4.527 4.527 4.618 -0.091 RESID 39 (Y): C 176.937 176.937 174.847 2.090 RESID 39 (Y): CA 58.128 58.128 57.523 0.605 RESID 39 (Y): CB 38.588 38.588 40.039 -1.451 RESID 39 (Y): H 8.202 8.202 8.164 0.038 RESID 40 (N): N 120.622 120.622 118.652 1.970 RESID 40 (N): HA 4.619 4.619 4.648 -0.029 RESID 40 (N): C 175.853 175.853 174.431 1.422 RESID 40 (N): CA 54.383 54.383 53.097 1.286 RESID 40 (N): CB 39.506 39.506 38.646 0.860 RESID 40 (N): H 8.393 8.393 8.724 -0.331 RESID 41 (G): N 107.971 107.971 107.885 0.086 RESID 41 (G): C 173.926 173.926 174.150 -0.224 RESID 41 (G): CA 45.930 45.930 44.571 1.359 RESID 41 (G): H 8.103 8.103 8.332 -0.229 RESID 42 (K): N 119.472 119.472 118.295 1.177 RESID 42 (K): HA 4.489 4.489 4.616 -0.127 RESID 42 (K): C 176.201 176.201 175.883 0.318 RESID 42 (K): CA 57.709 57.709 56.803 0.906 RESID 42 (K): CB 34.345 34.345 34.185 0.160 RESID 42 (K): H 8.652 8.652 7.929 0.723 RESID 43 (V): N 112.852 112.852 112.758 0.094 RESID 43 (V): HA 5.330 5.330 5.180 0.150 RESID 43 (V): C 174.906 174.906 174.366 0.540 RESID 43 (V): CA 59.264 59.264 59.888 -0.624 RESID 43 (V): CB 35.953 35.953 35.322 0.631 RESID 43 (V): H 7.840 7.840 7.201 0.639 RESID 44 (L): N 123.642 123.642 125.324 -1.682 RESID 44 (L): HA 4.789 4.789 4.901 -0.112 RESID 44 (L): C 175.260 175.260 175.143 0.117 RESID 44 (L): CA 53.876 53.876 53.914 -0.038 RESID 44 (L): CB 47.498 47.498 46.478 1.020 RESID 44 (L): H 8.610 8.610 9.213 -0.603 RESID 45 (S): N 124.267 124.267 123.562 0.705 RESID 45 (S): HA 5.052 5.052 5.496 -0.444 RESID 45 (S): C 174.246 174.246 174.309 -0.063 RESID 45 (S): CA 58.852 58.852 57.770 1.082 RESID 45 (S): CB 63.509 63.509 63.182 0.327 RESID 45 (S): H 9.111 9.111 8.666 0.445 RESID 46 (I): N 118.924 118.924 121.601 -2.677 RESID 46 (I): HA 4.780 4.780 4.606 0.174 RESID 46 (I): C 174.199 174.199 174.633 -0.434 RESID 46 (I): CA 59.602 59.602 59.336 0.266 RESID 46 (I): CB 41.595 41.595 40.527 1.068 RESID 46 (I): H 8.542 8.542 9.034 -0.492 RESID 47 (R): N 119.572 119.572 119.335 0.237 RESID 47 (R): HA 4.865 4.865 4.659 0.206 RESID 47 (R): C 178.511 178.511 177.986 0.525 RESID 47 (R): CA 54.508 54.508 53.468 1.040 RESID 47 (R): CB 33.318 33.318 31.154 2.164 RESID 47 (R): H 9.488 9.488 9.299 0.189 RESID 48 (Q): N 122.809 122.809 120.039 2.770 RESID 48 (Q): HA 3.818 3.818 4.046 -0.228 RESID 48 (Q): C 178.972 178.972 177.785 1.187 RESID 48 (Q): CA 60.527 60.527 60.033 0.494 RESID 48 (Q): CB 28.284 28.284 28.004 0.280 RESID 48 (Q): H 9.350 9.350 8.771 0.579 RESID 49 (D): N 115.682 115.682 118.266 -2.584 RESID 49 (D): HA 4.360 4.360 4.476 -0.116 RESID 49 (D): C 178.758 178.758 178.222 0.536 RESID 49 (D): CA 57.357 57.357 57.195 0.162 RESID 49 (D): CB 40.483 40.483 40.064 0.419 RESID 49 (D): H 8.855 8.855 8.716 0.139 RESID 50 (D): N 117.926 117.926 121.209 -3.283 RESID 50 (D): HA 4.612 4.612 4.451 0.161 RESID 50 (D): C 177.865 177.865 178.571 -0.706 RESID 50 (D): CA 58.075 58.075 57.190 0.885 RESID 50 (D): CB 41.639 41.639 40.610 1.029 RESID 50 (D): H 7.519 7.519 7.350 0.169 RESID 51 (L): N 118.893 118.893 120.922 -2.029 RESID 51 (L): HA 3.912 3.912 3.908 0.004 RESID 51 (L): C 178.254 178.254 178.486 -0.232 RESID 51 (L): CA 58.129 58.129 57.842 0.287 RESID 51 (L): CB 41.397 41.397 41.923 -0.526 RESID 51 (L): H 7.444 7.444 7.672 -0.228 RESID 52 (R): N 117.366 117.366 118.209 -0.843 RESID 52 (R): HA 3.910 3.910 3.946 -0.036 RESID 52 (R): C 178.886 178.886 178.791 0.095 RESID 52 (R): CA 60.285 60.285 59.825 0.460 RESID 52 (R): CB 29.818 29.818 29.971 -0.153 RESID 52 (R): H 7.757 7.757 7.604 0.153 RESID 53 (T): N 118.266 118.266 116.934 1.332 RESID 53 (T): HA 3.924 3.924 4.002 -0.078 RESID 53 (T): C 176.626 176.626 176.487 0.139 RESID 53 (T): CA 67.001 67.001 66.312 0.688 RESID 53 (T): CB 68.759 68.759 68.547 0.212 RESID 53 (T): H 7.973 7.973 7.829 0.144 RESID 54 (L): N 122.030 122.030 121.044 0.986 RESID 54 (L): HA 3.809 3.809 3.612 0.197 RESID 54 (L): C 177.755 177.755 178.148 -0.393 RESID 54 (L): CA 57.823 57.823 57.705 0.118 RESID 54 (L): CB 43.089 43.089 40.867 2.222 RESID 54 (L): H 8.355 8.355 8.029 0.326 RESID 55 (A): N 122.634 122.634 120.945 1.689 RESID 55 (A): HA 3.892 3.892 3.924 -0.032 RESID 55 (A): C 179.192 179.192 179.234 -0.042 RESID 55 (A): CA 56.505 56.505 54.831 1.674 RESID 55 (A): CB 17.164 17.164 18.157 -0.993 RESID 55 (A): H 8.195 8.195 7.424 0.771 RESID 56 (V): N 118.079 118.079 118.935 -0.856 RESID 56 (V): HA 3.861 3.861 3.710 0.151 RESID 56 (V): C 180.389 180.389 178.647 1.742 RESID 56 (V): CA 66.587 66.587 66.601 -0.014 RESID 56 (V): CB 31.693 31.693 31.565 0.128 RESID 56 (V): H 7.402 7.402 7.322 0.080 RESID 57 (I): N 122.536 122.536 120.777 1.759 RESID 57 (I): HA 3.604 3.604 3.663 -0.059 RESID 57 (I): C 177.942 177.942 176.602 1.340 RESID 57 (I): CA 65.843 65.843 64.612 1.231 RESID 57 (I): CB 38.386 38.386 37.524 0.862 RESID 57 (I): H 7.893 7.893 7.387 0.506 RESID 58 (Y): N 117.060 117.060 116.922 0.138 RESID 58 (Y): HA 4.131 4.131 4.659 -0.528 RESID 58 (Y): C 174.728 174.728 175.127 -0.399 RESID 58 (Y): CA 60.764 60.764 55.581 5.183 RESID 58 (Y): CB 39.027 39.027 37.794 1.232 RESID 58 (Y): H 8.319 8.319 7.480 0.839 RESID 59 (D): N 122.545 122.545 116.812 5.733 RESID 59 (D): HA 4.350 4.350 4.250 0.100 RESID 59 (D): C 174.853 174.853 175.523 -0.670 RESID 59 (D): CA 55.113 55.113 55.645 -0.532 RESID 59 (D): CB 39.812 39.812 39.690 0.122 RESID 59 (D): H 8.177 8.177 7.836 0.341 RESID 60 (Q): N 116.007 116.007 118.470 -2.463 RESID 60 (Q): HA 4.730 4.730 4.653 0.077 RESID 60 (Q): C 174.853 174.853 174.986 -0.133 RESID 60 (Q): CA 53.513 53.513 53.920 -0.407 RESID 60 (Q): CB 34.384 34.384 30.801 3.583 RESID 60 (Q): H 8.424 8.424 8.344 0.080 RESID 61 (S): N 116.009 116.009 115.075 0.934 RESID 61 (S): HA 4.783 4.783 4.880 -0.097 RESID 61 (S): CA 56.443 56.443 54.312 2.131 RESID 61 (S): CB 62.811 62.811 64.069 -1.258 RESID 61 (S): H 8.424 8.424 8.413 0.011 RESID 62 (P): HA 4.036 4.036 4.260 -0.224 RESID 62 (P): C 179.161 179.161 178.324 0.837 RESID 62 (P): CA 66.496 66.496 64.904 1.592 RESID 62 (P): CB 31.780 31.780 31.985 -0.205 RESID 63 (S): N 114.103 114.103 114.488 -0.385 RESID 63 (S): HA 4.838 4.838 4.116 0.722 RESID 63 (S): C 176.141 176.141 176.195 -0.054 RESID 63 (S): CB 62.293 62.293 62.627 -0.334 RESID 63 (S): H 8.596 8.596 7.497 1.099 RESID 64 (V): N 125.461 125.461 122.303 3.158 RESID 64 (V): HA 3.561 3.561 3.871 -0.310 RESID 64 (V): C 178.754 178.754 177.011 1.743 RESID 64 (V): CA 66.432 66.432 64.871 1.561 RESID 64 (V): CB 32.017 32.017 31.293 0.724 RESID 64 (V): H 7.381 7.381 7.513 -0.132 RESID 65 (L): N 121.843 121.843 121.927 -0.084 RESID 65 (L): HA 3.899 3.899 4.033 -0.134 RESID 65 (L): C 178.836 178.836 178.343 0.493 RESID 65 (L): CA 57.312 57.312 58.766 -1.454 RESID 65 (L): CB 41.255 41.255 40.588 0.667 RESID 65 (L): H 8.437 8.437 7.908 0.529 RESID 66 (T): N 115.794 115.794 114.066 1.728 RESID 66 (T): HA 3.321 3.321 3.884 -0.563 RESID 66 (T): C 175.591 175.591 176.507 -0.916 RESID 66 (T): CA 69.056 69.056 66.421 2.635 RESID 66 (T): CB 67.992 67.992 68.651 -0.659 RESID 66 (T): H 8.079 8.079 8.343 -0.264 RESID 67 (E): N 118.543 118.543 120.542 -1.999 RESID 67 (E): HA 3.841 3.841 3.937 -0.096 RESID 67 (E): C 179.342 179.342 178.906 0.436 RESID 67 (E): CA 59.225 59.225 59.521 -0.296 RESID 67 (E): CB 28.921 28.921 28.980 -0.059 RESID 67 (E): H 7.594 7.594 7.734 -0.140 RESID 68 (Q): N 120.882 120.882 119.460 1.422 RESID 68 (Q): HA 3.700 3.700 3.718 -0.018 RESID 68 (Q): C 177.403 177.403 177.911 -0.508 RESID 68 (Q): CA 58.394 58.394 58.335 0.059 RESID 68 (Q): CB 28.374 28.374 28.301 0.073 RESID 68 (Q): H 7.847 7.847 7.683 0.164 RESID 69 (L): N 118.421 118.421 119.840 -1.419 RESID 69 (L): HA 3.473 3.473 3.572 -0.099 RESID 69 (L): C 180.177 180.177 179.252 0.925 RESID 69 (L): CA 58.413 58.413 57.932 0.480 RESID 69 (L): CB 40.971 40.971 41.076 -0.105 RESID 69 (L): H 7.986 7.986 7.878 0.108 RESID 70 (I): N 121.346 121.346 118.478 2.868 RESID 70 (I): HA 4.160 4.160 4.011 0.149 RESID 70 (I): C 180.910 180.910 178.593 2.317 RESID 70 (I): CA 65.050 65.050 64.501 0.548 RESID 70 (I): CB 38.345 38.345 37.931 0.414 RESID 70 (I): H 8.262 8.262 8.121 0.141 RESID 71 (S): N 120.236 120.236 115.799 4.437 RESID 71 (S): HA 4.273 4.273 4.280 -0.007 RESID 71 (S): C 177.045 177.045 176.369 0.676 RESID 71 (S): CA 62.544 62.544 60.784 1.760 RESID 71 (S): CB 62.839 62.839 63.108 -0.269 RESID 71 (S): H 8.388 8.388 7.961 0.427 RESID 72 (W): N 119.364 119.364 119.237 0.127 RESID 72 (W): HA 4.926 4.926 4.712 0.214 RESID 72 (W): C 176.839 176.839 176.725 0.114 RESID 72 (W): CA 55.764 55.764 56.214 -0.450 RESID 72 (W): CB 31.264 31.264 29.514 1.750 RESID 72 (W): H 8.066 8.066 8.225 -0.159 RESID 73 (G): N 106.514 106.514 105.318 1.196 RESID 73 (G): C 174.697 174.697 174.840 -0.143 RESID 73 (G): CA 45.403 45.403 45.836 -0.433 RESID 73 (G): H 8.242 8.242 7.534 0.708 RESID 74 (V): N 114.793 114.793 117.942 -3.149 RESID 74 (V): HA 4.197 4.197 4.313 -0.116 RESID 74 (V): C 174.015 174.015 174.748 -0.733 RESID 74 (V): CA 63.113 63.113 62.869 0.244 RESID 74 (V): CB 32.849 32.849 33.706 -0.857 RESID 74 (V): H 7.834 7.834 7.859 -0.025 RESID 75 (L): N 118.357 118.357 120.873 -2.516 RESID 75 (L): HA 4.911 4.911 4.818 0.093 RESID 75 (L): C 175.022 175.022 175.520 -0.498 RESID 75 (L): CA 52.632 52.632 52.966 -0.334 RESID 75 (L): CB 47.158 47.158 44.624 2.534 RESID 75 (L): H 6.898 6.898 7.896 -0.998 RESID 76 (D): N 122.400 122.400 124.808 -2.408 RESID 76 (D): HA 4.603 4.603 4.574 0.029 RESID 76 (D): C 176.384 176.384 175.980 0.404 RESID 76 (D): CA 54.383 54.383 54.602 -0.219 RESID 76 (D): CB 43.227 43.227 43.572 -0.345 RESID 76 (D): H 8.412 8.412 8.707 -0.295 RESID 77 (A): N 123.828 123.828 127.645 -3.817 RESID 77 (A): HA 4.054 4.054 4.077 -0.023 RESID 77 (A): C 179.068 179.068 179.607 -0.539 RESID 77 (A): CA 54.731 54.731 54.810 -0.079 RESID 77 (A): CB 18.749 18.749 19.136 -0.387 RESID 77 (A): H 8.601 8.601 8.643 -0.042 RESID 78 (D): N 118.882 118.882 119.185 -0.303 RESID 78 (D): HA 4.513 4.513 4.466 0.047 RESID 78 (D): C 174.868 174.868 178.124 -3.256 RESID 78 (D): CA 56.278 56.278 57.215 -0.937 RESID 78 (D): CB 40.908 40.908 40.410 0.498 RESID 78 (D): H 8.791 8.791 8.911 -0.120 RESID 79 (A): N 121.027 121.027 122.253 -1.226 RESID 79 (A): HA 4.001 4.001 4.081 -0.080 RESID 79 (A): C 178.803 178.803 179.011 -0.208 RESID 79 (A): CA 54.391 54.391 54.632 -0.241 RESID 79 (A): CB 19.920 19.920 18.292 1.628 RESID 79 (A): H 8.287 8.287 7.808 0.479 RESID 80 (R): N 115.805 115.805 117.263 -1.458 RESID 80 (R): HA 3.924 3.924 3.957 -0.033 RESID 80 (R): C 178.254 178.254 178.530 -0.276 RESID 80 (R): CA 59.229 59.229 58.582 0.647 RESID 80 (R): CB 30.257 30.257 29.374 0.883 RESID 80 (R): H 7.689 7.689 7.724 -0.035 RESID 81 (R): N 117.554 117.554 118.292 -0.738 RESID 81 (R): HA 4.206 4.206 4.193 0.013 RESID 81 (R): C 177.214 177.214 178.123 -0.909 RESID 81 (R): CA 57.693 57.693 58.246 -0.553 RESID 81 (R): CB 30.242 30.242 29.950 0.293 RESID 81 (R): H 7.782 7.782 7.646 0.136 RESID 82 (A): N 121.590 121.590 123.212 -1.622 RESID 82 (A): HA 4.279 4.279 4.223 0.056 RESID 82 (A): C 177.798 177.798 178.354 -0.556 RESID 82 (A): CA 53.255 53.255 55.526 -2.271 RESID 82 (A): CB 19.563 19.563 18.947 0.616 RESID 82 (A): H 7.875 7.875 8.283 -0.408 RESID 83 (V): N 114.483 114.483 113.566 0.917 RESID 83 (V): HA 4.141 4.141 4.281 -0.140 RESID 83 (V): C 175.572 175.572 175.268 0.304 RESID 83 (V): CA 62.041 62.041 62.279 -0.238 RESID 83 (V): CB 32.781 32.781 30.598 2.183 RESID 83 (V): H 7.503 7.503 7.873 -0.370 RESID 84 (A): N 125.870 125.870 125.341 0.529 RESID 84 (A): HA 4.321 4.321 4.459 -0.138 RESID 84 (A): C 177.696 177.696 177.721 -0.025 RESID 84 (A): CA 52.771 52.771 52.750 0.021 RESID 84 (A): CB 19.512 19.512 20.217 -0.705 RESID 84 (A): H 7.876 7.876 7.413 0.463 RESID 85 (S): N 114.965 114.965 115.830 -0.865 RESID 85 (S): HA 4.396 4.396 4.486 -0.090 RESID 85 (S): CA 58.393 58.393 57.824 0.569 RESID 85 (S): CB 63.915 63.915 63.566 0.349 RESID 85 (S): H 8.521 8.521 7.968 0.553 RESID 86 (H): HA 4.666 4.666 4.744 -0.078 RESID 86 (H): C 174.868 174.868 175.998 -1.130 RESID 86 (H): CA 56.321 56.321 55.372 0.949 RESID 86 (H): CB 30.312 30.312 31.196 -0.884 RESID 87 (D): N 121.205 121.205 118.677 2.528 RESID 87 (D): HA 4.603 4.603 4.369 0.234 RESID 87 (D): C 175.917 175.917 175.911 0.006 RESID 87 (D): CA 54.577 54.577 56.787 -2.210 RESID 87 (D): CB 41.256 41.256 40.257 0.999 RESID 87 (D): H 8.326 8.326 9.010 -0.684 RESID 88 (E): N 121.167 121.167 122.667 -1.500 RESID 88 (E): HA 4.317 4.317 4.428 -0.111 RESID 88 (E): C 175.455 175.455 175.334 0.121 RESID 88 (E): CA 56.372 56.372 56.111 0.261 RESID 88 (E): CB 30.373 30.373 28.427 1.946 RESID 88 (E): H 8.352 8.352 8.069 0.283 N HA C CA CB H RESID 6 (K): -2.596 0.150 -0.991 0.126 0.784 0.263 RESID 7 (L): -5.286 0.066 -0.651 -0.407 1.554 0.361 RESID 8 (V): -3.581 0.060 -0.255 0.325 3.013 0.091 RESID 9 (L): -3.079 0.044 0.042 -0.223 1.026 -0.191 RESID 10 (D): -0.907 -0.103 -0.144 -0.244 -0.803 0.613 RESID 11 (L): -1.649 -0.132 2.088 0.191 -1.146 -0.307 RESID 12 (E): 3.812 0.041 0.288 0.973 0.036 0.532 RESID 13 (R): -2.049 -0.003 1.415 -0.695 -0.155 -0.991 RESID 14 (L): 3.347 -0.167 0.449 1.200 0.139 0.755 RESID 15 (A): -0.701 -0.129 0.140 0.623 -0.915 -0.203 RESID 16 (T): -3.753 0.110 -0.345 -0.954 0.640 0.051 RESID 17 (V): 2.580 -0.181 ----- 0.776 0.598 -0.028 RESID 18 (P): ----- 0.029 0.404 0.455 0.594 ----- RESID 19 (A): 1.373 -0.056 0.838 0.667 0.339 0.200 RESID 20 (E): 1.266 -0.006 0.318 1.526 -0.086 0.698 RESID 21 (K): -2.751 0.388 0.032 -0.495 0.224 -0.419 RESID 22 (A): -0.335 -0.608 -1.287 0.861 1.348 -0.198 RESID 23 (G): -1.989 ----- ----- 1.010 ----- 0.569 RESID 24 (P): ----- -0.212 1.022 0.597 -0.099 ----- RESID 25 (L): -1.805 0.293 -0.721 -0.289 0.508 -0.649 RESID 26 (Q): 1.726 -0.087 1.250 0.434 -1.034 0.291 RESID 27 (R): -0.346 0.052 0.316 1.146 0.964 0.421 RESID 28 (Y): 0.665 0.102 0.678 0.533 1.471 -0.123 RESID 29 (A): -0.553 -0.125 -0.601 -0.090 -0.032 0.504 RESID 30 (A): -1.836 0.297 0.773 -0.155 -0.098 -0.877 RESID 31 (T): -1.424 -0.012 0.168 -0.208 0.326 -0.183 RESID 32 (I): -0.559 0.238 0.503 0.306 0.466 -0.345 RESID 33 (Q): 0.828 -0.017 -0.458 0.445 0.760 0.030 RESID 34 (S): -1.201 0.197 0.281 -0.364 0.340 -0.360 RESID 35 (Q): -0.329 0.043 -0.010 0.223 0.409 -0.165 RESID 36 (R): -0.438 0.028 -0.582 0.407 0.981 0.417 RESID 37 (G): -0.427 ----- -0.461 0.494 ----- 0.135 RESID 38 (D): -0.178 0.104 0.528 0.097 -1.572 0.137 RESID 39 (Y): 3.769 -0.091 2.090 0.605 -1.451 0.038 RESID 40 (N): 1.970 -0.029 1.422 1.286 0.860 -0.331 RESID 41 (G): 0.086 ----- -0.224 1.359 ----- -0.229 RESID 42 (K): 1.177 -0.127 0.318 0.906 0.160 0.723 RESID 43 (V): 0.094 0.150 0.540 -0.624 0.631 0.639 RESID 44 (L): -1.682 -0.112 0.117 -0.038 1.020 -0.603 RESID 45 (S): 0.705 -0.444 -0.063 1.082 0.327 0.445 RESID 46 (I): -2.677 0.174 -0.434 0.266 1.068 -0.492 RESID 47 (R): 0.237 0.206 0.525 1.040 2.164 0.189 RESID 48 (Q): 2.770 -0.228 1.187 0.494 0.280 0.579 RESID 49 (D): -2.584 -0.116 0.536 0.162 0.419 0.139 RESID 50 (D): -3.283 0.161 -0.706 0.885 1.029 0.169 RESID 51 (L): -2.029 0.004 -0.232 0.287 -0.526 -0.228 RESID 52 (R): -0.843 -0.036 0.095 0.460 -0.153 0.153 RESID 53 (T): 1.332 -0.078 0.139 0.688 0.212 0.144 RESID 54 (L): 0.986 0.197 -0.393 0.118 2.222 0.326 RESID 55 (A): 1.689 -0.032 -0.042 1.674 -0.993 0.771 RESID 56 (V): -0.856 0.151 1.742 -0.014 0.128 0.080 RESID 57 (I): 1.759 -0.059 1.340 1.231 0.862 0.506 RESID 58 (Y): 0.138 -0.528 -0.399 5.183 1.232 0.839 RESID 59 (D): 5.733 0.100 -0.670 -0.532 0.122 0.341 RESID 60 (Q): -2.463 0.077 -0.133 -0.407 3.583 0.080 RESID 61 (S): 0.934 -0.097 ----- 2.131 -1.258 0.011 RESID 62 (P): ----- -0.224 0.837 1.592 -0.205 ----- RESID 63 (S): -0.385 0.722 -0.054 ----- -0.334 1.099 RESID 64 (V): 3.158 -0.310 1.743 1.561 0.724 -0.132 RESID 65 (L): -0.084 -0.134 0.493 -1.454 0.667 0.529 RESID 66 (T): 1.728 -0.563 -0.916 2.635 -0.659 -0.264 RESID 67 (E): -1.999 -0.096 0.436 -0.296 -0.059 -0.140 RESID 68 (Q): 1.422 -0.018 -0.508 0.059 0.073 0.164 RESID 69 (L): -1.419 -0.099 0.925 0.480 -0.105 0.108 RESID 70 (I): 2.868 0.149 2.317 0.548 0.414 0.141 RESID 71 (S): 4.437 -0.007 0.676 1.760 -0.269 0.427 RESID 72 (W): 0.127 0.214 0.114 -0.450 1.750 -0.159 RESID 73 (G): 1.196 ----- -0.143 -0.433 ----- 0.708 RESID 74 (V): -3.149 -0.116 -0.733 0.244 -0.857 -0.025 RESID 75 (L): -2.516 0.093 -0.498 -0.334 2.534 -0.998 RESID 76 (D): -2.408 0.029 0.404 -0.219 -0.345 -0.295 RESID 77 (A): -3.817 -0.023 -0.539 -0.079 -0.387 -0.042 RESID 78 (D): -0.303 0.047 -3.256 -0.937 0.498 -0.120 RESID 79 (A): -1.226 -0.080 -0.208 -0.241 1.628 0.479 RESID 80 (R): -1.458 -0.033 -0.276 0.647 0.883 -0.035 RESID 81 (R): -0.738 0.013 -0.909 -0.553 0.293 0.136 RESID 82 (A): -1.622 0.056 -0.556 -2.271 0.616 -0.408 RESID 83 (V): 0.917 -0.140 0.304 -0.238 2.183 -0.370 RESID 84 (A): 0.529 -0.138 -0.025 0.021 -0.705 0.463 RESID 85 (S): -0.865 -0.090 ----- 0.569 0.349 0.553 RESID 86 (H): ----- -0.078 -1.130 0.949 -0.884 ----- RESID 87 (D): 2.528 0.234 0.006 -2.210 0.999 -0.684 RESID 88 (E): -1.500 -0.111 0.121 0.261 1.946 0.283 DATA CS_STAT_INFO N RMS: 2.123 ppm Count: 79 Average Difference: 0.251 +/- 2.122 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 88 Average Difference: -0.011 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.856 ppm Count: 80 Average Difference: -0.132 +/- 0.851 ppm DATA CS_STAT_INFO CA RMS: 1.047 ppm Count: 83 Average Difference: -0.340 +/- 0.997 ppm DATA CS_STAT_INFO CB RMS: 1.064 ppm Count: 80 Average Difference: -0.424 +/- 0.982 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 79 Average Difference: -0.085 +/- 0.433 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 5 (P): HA 4.401 4.401 4.380 0.021 RESID 5 (P): C 176.334 176.334 176.490 -0.156 RESID 5 (P): CA 62.783 62.783 62.867 -0.084 RESID 5 (P): CB 32.354 32.354 32.040 0.314 RESID 6 (K): N 121.980 121.980 122.196 -0.216 RESID 6 (K): HA 4.374 4.374 4.764 -0.390 RESID 6 (K): C 175.715 175.715 176.382 -0.667 RESID 6 (K): CA 56.172 56.172 55.650 0.522 RESID 6 (K): CB 33.270 33.270 34.138 -0.868 RESID 6 (K): H 8.546 8.546 8.115 0.431 RESID 7 (L): N 125.018 125.018 124.272 0.746 RESID 7 (L): HA 4.523 4.523 4.579 -0.056 RESID 7 (L): C 174.994 174.994 175.411 -0.417 RESID 7 (L): CA 54.050 54.050 53.796 0.254 RESID 7 (L): CB 43.171 43.171 44.243 -1.072 RESID 7 (L): H 8.620 8.620 9.137 -0.517 RESID 8 (V): N 121.522 121.522 122.199 -0.677 RESID 8 (V): HA 4.547 4.547 4.478 0.069 RESID 8 (V): C 175.042 175.042 174.540 0.502 RESID 8 (V): CA 61.206 61.206 61.401 -0.195 RESID 8 (V): CB 34.596 34.596 31.838 2.758 RESID 8 (V): H 8.084 8.084 8.517 -0.433 RESID 9 (L): N 126.312 126.312 129.641 -3.329 RESID 9 (L): HA 4.940 4.940 4.960 -0.020 RESID 9 (L): C 175.831 175.831 174.741 1.090 RESID 9 (L): CA 53.546 53.546 53.276 0.270 RESID 9 (L): CB 44.233 44.233 45.108 -0.874 RESID 9 (L): H 9.137 9.137 9.275 -0.138 RESID 10 (D): N 123.236 123.236 127.061 -3.825 RESID 10 (D): HA 4.848 4.848 4.850 -0.002 RESID 10 (D): C 176.685 176.685 176.841 -0.156 RESID 10 (D): CA 53.593 53.593 53.849 -0.256 RESID 10 (D): CB 40.820 40.820 42.006 -1.186 RESID 10 (D): H 9.002 9.002 8.783 0.219 RESID 11 (L): N 124.059 124.059 126.394 -2.335 RESID 11 (L): HA 4.066 4.066 4.119 -0.053 RESID 11 (L): C 180.169 180.169 178.832 1.337 RESID 11 (L): CA 57.013 57.013 57.613 -0.600 RESID 11 (L): CB 40.850 40.850 42.168 -1.318 RESID 11 (L): H 8.273 8.273 8.945 -0.672 RESID 12 (E): N 121.967 121.967 119.695 2.272 RESID 12 (E): HA 4.174 4.174 4.089 0.085 RESID 12 (E): C 179.719 179.719 178.932 0.787 RESID 12 (E): CA 59.628 59.628 59.347 0.281 RESID 12 (E): CB 29.560 29.560 29.482 0.078 RESID 12 (E): H 8.273 8.273 8.115 0.158 RESID 13 (R): N 119.595 119.595 120.694 -1.099 RESID 13 (R): HA 4.172 4.172 4.162 0.010 RESID 13 (R): C 179.909 179.909 179.361 0.548 RESID 13 (R): CA 57.311 57.311 57.960 -0.649 RESID 13 (R): CB 29.555 29.555 29.779 -0.224 RESID 13 (R): H 8.081 8.081 9.080 -0.999 RESID 14 (L): N 120.325 120.325 121.084 -0.759 RESID 14 (L): HA 3.947 3.947 4.103 -0.156 RESID 14 (L): C 177.166 177.166 178.198 -1.032 RESID 14 (L): CA 57.574 57.574 57.768 -0.194 RESID 14 (L): CB 41.798 41.798 41.772 0.026 RESID 14 (L): H 8.205 8.205 8.042 0.163 RESID 15 (A): N 117.835 117.835 117.669 0.166 RESID 15 (A): HA 4.125 4.125 4.186 -0.061 RESID 15 (A): C 178.500 178.500 178.111 0.389 RESID 15 (A): CA 54.320 54.320 53.667 0.653 RESID 15 (A): CB 18.712 18.712 18.682 0.030 RESID 15 (A): H 7.265 7.265 7.440 -0.175 RESID 16 (T): N 105.967 105.967 112.555 -6.588 RESID 16 (T): HA 4.378 4.378 4.247 0.131 RESID 16 (T): C 174.639 174.639 174.629 0.010 RESID 16 (T): CA 61.642 61.642 62.559 -0.916 RESID 16 (T): CB 69.957 69.957 69.522 0.435 RESID 16 (T): H 7.530 7.530 7.405 0.125 RESID 17 (V): N 126.962 126.962 123.787 3.175 RESID 17 (V): HA 3.985 3.985 3.993 -0.008 RESID 17 (V): CA 60.535 60.535 59.790 0.745 RESID 17 (V): CB 32.388 32.388 31.527 0.861 RESID 17 (V): H 7.208 7.208 7.270 -0.062 RESID 18 (P): HA 4.268 4.268 4.223 0.045 RESID 18 (P): C 178.094 178.094 177.381 0.713 RESID 18 (P): CA 63.848 63.848 63.260 0.589 RESID 18 (P): CB 32.711 32.711 32.295 0.416 RESID 19 (A): N 128.383 128.383 128.851 -0.468 RESID 19 (A): HA 3.944 3.944 3.932 0.012 RESID 19 (A): C 180.008 180.008 179.778 0.230 RESID 19 (A): CA 55.317 55.317 55.069 0.248 RESID 19 (A): CB 18.914 18.914 18.597 0.317 RESID 19 (A): H 8.872 8.872 8.619 0.253 RESID 20 (E): N 118.522 118.522 117.201 1.321 RESID 20 (E): HA 4.114 4.114 4.081 0.033 RESID 20 (E): C 177.573 177.573 177.466 0.107 RESID 20 (E): CA 59.636 59.636 58.437 1.199 RESID 20 (E): CB 28.838 28.838 29.268 -0.430 RESID 20 (E): H 9.459 9.459 8.855 0.604 RESID 21 (K): N 115.147 115.147 117.021 -1.874 RESID 21 (K): HA 4.652 4.652 4.347 0.305 RESID 21 (K): C 177.045 177.045 177.148 -0.103 RESID 21 (K): CA 56.987 56.987 57.044 -0.057 RESID 21 (K): CB 33.952 33.952 33.801 0.151 RESID 21 (K): H 7.441 7.441 7.645 -0.204 RESID 22 (A): N 119.898 119.898 121.835 -1.937 RESID 22 (A): HA 4.144 4.144 4.197 -0.053 RESID 22 (A): C 177.520 177.520 179.210 -1.690 RESID 22 (A): CA 53.181 53.181 54.373 -1.192 RESID 22 (A): CB 20.231 20.231 18.646 1.585 RESID 22 (A): H 8.096 8.096 8.302 -0.206 RESID 23 (G): N 107.148 107.148 107.732 -0.584 RESID 23 (G): CA 49.012 49.012 48.130 0.882 RESID 23 (G): H 8.484 8.484 8.376 0.108 RESID 24 (P): HA 4.174 4.174 4.352 -0.178 RESID 24 (P): C 179.318 179.318 178.139 1.179 RESID 24 (P): CA 65.953 65.953 65.497 0.456 RESID 24 (P): CB 31.371 31.371 31.428 -0.057 RESID 25 (L): N 118.416 118.416 119.101 -0.685 RESID 25 (L): HA 4.356 4.356 4.645 -0.289 RESID 25 (L): C 177.871 177.871 178.848 -0.977 RESID 25 (L): CA 57.935 57.935 56.937 0.998 RESID 25 (L): CB 42.350 42.350 41.691 0.659 RESID 25 (L): H 7.394 7.394 7.391 0.003 RESID 26 (Q): N 119.819 119.819 119.280 0.539 RESID 26 (Q): HA 3.894 3.894 3.995 -0.101 RESID 26 (Q): C 179.865 179.865 178.680 1.185 RESID 26 (Q): CA 59.771 59.771 59.723 0.048 RESID 26 (Q): CB 27.554 27.554 28.422 -0.868 RESID 26 (Q): H 8.885 8.885 8.641 0.244 RESID 27 (R): N 119.761 119.761 120.594 -0.833 RESID 27 (R): HA 4.141 4.141 4.039 0.102 RESID 27 (R): C 178.950 178.950 178.603 0.347 RESID 27 (R): CA 59.636 59.636 59.853 -0.217 RESID 27 (R): CB 30.416 30.416 30.221 0.195 RESID 27 (R): H 8.694 8.694 8.208 0.486 RESID 28 (Y): N 122.540 122.540 120.848 1.692 RESID 28 (Y): HA 4.171 4.171 4.148 0.023 RESID 28 (Y): C 177.843 177.843 177.265 0.578 RESID 28 (Y): CA 62.278 62.278 61.672 0.606 RESID 28 (Y): CB 39.713 39.713 38.459 1.254 RESID 28 (Y): H 8.211 8.211 8.302 -0.091 RESID 29 (A): N 120.477 120.477 121.283 -0.806 RESID 29 (A): HA 3.762 3.762 3.961 -0.199 RESID 29 (A): C 178.739 178.739 178.851 -0.112 RESID 29 (A): CA 55.185 55.185 55.335 -0.150 RESID 29 (A): CB 17.929 17.929 18.199 -0.270 RESID 29 (A): H 9.065 9.065 8.738 0.327 RESID 30 (A): N 118.596 118.596 120.708 -2.112 RESID 30 (A): HA 4.287 4.287 3.934 0.353 RESID 30 (A): C 180.895 180.895 179.640 1.255 RESID 30 (A): CA 55.076 55.076 55.280 -0.204 RESID 30 (A): CB 18.086 18.086 18.152 -0.066 RESID 30 (A): H 7.741 7.741 8.429 -0.688 RESID 31 (T): N 116.024 116.024 115.780 0.244 RESID 31 (T): HA 3.995 3.995 3.976 0.019 RESID 31 (T): C 176.687 176.687 176.374 0.313 RESID 31 (T): CA 66.452 66.452 66.849 -0.397 RESID 31 (T): CB 68.867 68.867 68.459 0.408 RESID 31 (T): H 7.914 7.914 8.021 -0.107 RESID 32 (I): N 121.094 121.094 121.938 -0.844 RESID 32 (I): HA 3.815 3.815 3.486 0.329 RESID 32 (I): C 178.583 178.583 177.886 0.697 RESID 32 (I): CA 64.153 64.153 64.355 -0.202 RESID 32 (I): CB 36.940 36.940 36.141 0.799 RESID 32 (I): H 7.846 7.846 8.384 -0.538 RESID 33 (Q): N 119.832 119.832 118.916 0.916 RESID 33 (Q): HA 3.839 3.839 3.987 -0.148 RESID 33 (Q): C 178.264 178.264 178.858 -0.594 RESID 33 (Q): CA 59.858 59.858 58.491 1.367 RESID 33 (Q): CB 29.365 29.365 27.688 1.677 RESID 33 (Q): H 8.374 8.374 8.620 -0.246 RESID 34 (S): N 112.726 112.726 114.662 -1.936 RESID 34 (S): HA 4.333 4.333 3.984 0.349 RESID 34 (S): C 176.817 176.817 176.501 0.316 RESID 34 (S): CA 60.915 60.915 61.459 -0.544 RESID 34 (S): CB 63.235 63.235 63.224 0.011 RESID 34 (S): H 7.816 7.816 7.614 0.202 RESID 35 (Q): N 120.724 120.724 119.592 1.132 RESID 35 (Q): HA 4.194 4.194 4.131 0.063 RESID 35 (Q): C 177.930 177.930 177.899 0.031 RESID 35 (Q): CA 58.109 58.109 58.058 0.051 RESID 35 (Q): CB 29.188 29.188 28.642 0.545 RESID 35 (Q): H 8.034 8.034 8.218 -0.184 RESID 36 (R): N 116.267 116.267 118.361 -2.094 RESID 36 (R): HA 4.398 4.398 4.311 0.087 RESID 36 (R): C 177.013 177.013 177.168 -0.155 RESID 36 (R): CA 56.424 56.424 56.528 -0.104 RESID 36 (R): CB 31.418 31.418 30.847 0.571 RESID 36 (R): H 8.091 8.091 8.402 -0.311 RESID 37 (G): N 109.299 109.299 108.007 1.292 RESID 37 (G): C 173.661 173.661 173.889 -0.228 RESID 37 (G): CA 46.270 46.270 44.879 1.391 RESID 37 (G): H 7.972 7.972 7.688 0.284 RESID 38 (D): N 119.246 119.246 121.435 -2.189 RESID 38 (D): HA 4.715 4.715 4.827 -0.112 RESID 38 (D): C 175.405 175.405 175.294 0.111 RESID 38 (D): CA 53.171 53.171 53.253 -0.082 RESID 38 (D): CB 41.640 41.640 42.156 -0.516 RESID 38 (D): H 7.838 7.838 7.771 0.067 RESID 39 (Y): N 121.210 121.210 123.722 -2.512 RESID 39 (Y): HA 4.527 4.527 4.495 0.032 RESID 39 (Y): C 176.937 176.937 175.030 1.907 RESID 39 (Y): CA 58.128 58.128 57.678 0.450 RESID 39 (Y): CB 38.588 38.588 37.410 1.178 RESID 39 (Y): H 8.202 8.202 8.612 -0.410 RESID 40 (N): N 120.622 120.622 120.899 -0.277 RESID 40 (N): HA 4.619 4.619 4.736 -0.117 RESID 40 (N): C 175.853 175.853 175.898 -0.045 RESID 40 (N): CA 54.383 54.383 52.654 1.729 RESID 40 (N): CB 39.506 39.506 38.655 0.851 RESID 40 (N): H 8.393 8.393 7.872 0.521 RESID 41 (G): N 107.971 107.971 113.514 -5.543 RESID 41 (G): C 173.926 173.926 175.441 -1.515 RESID 41 (G): CA 45.930 45.930 46.911 -0.981 RESID 41 (G): H 8.103 8.103 8.946 -0.843 RESID 42 (K): N 119.472 119.472 119.393 0.079 RESID 42 (K): HA 4.489 4.489 4.350 0.139 RESID 42 (K): C 176.201 176.201 175.895 0.306 RESID 42 (K): CA 57.709 57.709 57.715 -0.006 RESID 42 (K): CB 34.345 34.345 32.794 1.551 RESID 42 (K): H 8.652 8.652 8.347 0.305 RESID 43 (V): N 112.852 112.852 112.047 0.805 RESID 43 (V): HA 5.330 5.330 5.186 0.144 RESID 43 (V): C 174.906 174.906 174.585 0.321 RESID 43 (V): CA 59.264 59.264 58.871 0.393 RESID 43 (V): CB 35.953 35.953 35.345 0.608 RESID 43 (V): H 7.840 7.840 7.449 0.391 RESID 44 (L): N 123.642 123.642 122.018 1.624 RESID 44 (L): HA 4.789 4.789 4.826 -0.037 RESID 44 (L): C 175.260 175.260 175.015 0.245 RESID 44 (L): CA 53.876 53.876 54.028 -0.152 RESID 44 (L): CB 47.498 47.498 46.132 1.366 RESID 44 (L): H 8.610 8.610 9.042 -0.432 RESID 45 (S): N 124.267 124.267 122.308 1.959 RESID 45 (S): HA 5.052 5.052 5.557 -0.505 RESID 45 (S): C 174.246 174.246 174.284 -0.038 RESID 45 (S): CA 58.852 58.852 55.994 2.858 RESID 45 (S): CB 63.509 63.509 63.377 0.132 RESID 45 (S): H 9.111 9.111 8.457 0.654 RESID 46 (I): N 118.924 118.924 119.870 -0.946 RESID 46 (I): HA 4.780 4.780 4.880 -0.100 RESID 46 (I): C 174.199 174.199 174.416 -0.217 RESID 46 (I): CA 59.602 59.602 59.041 0.561 RESID 46 (I): CB 41.595 41.595 41.711 -0.116 RESID 46 (I): H 8.542 8.542 9.042 -0.500 RESID 47 (R): N 119.572 119.572 119.030 0.542 RESID 47 (R): HA 4.865 4.865 4.866 -0.001 RESID 47 (R): C 178.511 178.511 178.221 0.290 RESID 47 (R): CA 54.508 54.508 53.855 0.653 RESID 47 (R): CB 33.318 33.318 32.143 1.175 RESID 47 (R): H 9.488 9.488 9.681 -0.193 RESID 48 (Q): N 122.809 122.809 120.669 2.140 RESID 48 (Q): HA 3.818 3.818 4.025 -0.207 RESID 48 (Q): C 178.972 178.972 176.902 2.070 RESID 48 (Q): CA 60.527 60.527 59.216 1.311 RESID 48 (Q): CB 28.284 28.284 27.594 0.690 RESID 48 (Q): H 9.350 9.350 9.010 0.340 RESID 49 (D): N 115.682 115.682 119.103 -3.421 RESID 49 (D): HA 4.360 4.360 4.397 -0.037 RESID 49 (D): C 178.758 178.758 177.258 1.500 RESID 49 (D): CA 57.357 57.357 56.661 0.696 RESID 49 (D): CB 40.483 40.483 40.214 0.270 RESID 49 (D): H 8.855 8.855 8.506 0.349 RESID 50 (D): N 117.926 117.926 121.692 -3.766 RESID 50 (D): HA 4.612 4.612 4.594 0.018 RESID 50 (D): C 177.865 177.865 178.811 -0.946 RESID 50 (D): CA 58.075 58.075 57.003 1.072 RESID 50 (D): CB 41.639 41.639 41.177 0.462 RESID 50 (D): H 7.519 7.519 7.409 0.110 RESID 51 (L): N 118.893 118.893 121.693 -2.800 RESID 51 (L): HA 3.912 3.912 3.939 -0.027 RESID 51 (L): C 178.254 178.254 178.221 0.033 RESID 51 (L): CA 58.129 58.129 57.855 0.274 RESID 51 (L): CB 41.397 41.397 42.007 -0.610 RESID 51 (L): H 7.444 7.444 8.041 -0.597 RESID 52 (R): N 117.366 117.366 117.497 -0.131 RESID 52 (R): HA 3.910 3.910 3.885 0.025 RESID 52 (R): C 178.886 178.886 178.363 0.523 RESID 52 (R): CA 60.285 60.285 59.898 0.387 RESID 52 (R): CB 29.818 29.818 30.171 -0.353 RESID 52 (R): H 7.757 7.757 8.477 -0.720 RESID 53 (T): N 118.266 118.266 116.827 1.439 RESID 53 (T): HA 3.924 3.924 4.036 -0.112 RESID 53 (T): C 176.626 176.626 176.346 0.280 RESID 53 (T): CA 67.001 67.001 66.861 0.140 RESID 53 (T): CB 68.759 68.759 68.352 0.408 RESID 53 (T): H 7.973 7.973 7.452 0.521 RESID 54 (L): N 122.030 122.030 121.144 0.886 RESID 54 (L): HA 3.809 3.809 3.332 0.477 RESID 54 (L): C 177.755 177.755 178.038 -0.283 RESID 54 (L): CA 57.823 57.823 57.875 -0.052 RESID 54 (L): CB 43.089 43.089 40.965 2.124 RESID 54 (L): H 8.355 8.355 7.707 0.648 RESID 55 (A): N 122.634 122.634 120.248 2.386 RESID 55 (A): HA 3.892 3.892 3.982 -0.090 RESID 55 (A): C 179.192 179.192 179.130 0.062 RESID 55 (A): CA 56.505 56.505 55.262 1.243 RESID 55 (A): CB 17.164 17.164 17.983 -0.819 RESID 55 (A): H 8.195 8.195 7.653 0.542 RESID 56 (V): N 118.079 118.079 117.369 0.710 RESID 56 (V): HA 3.861 3.861 3.793 0.068 RESID 56 (V): C 180.389 180.389 177.585 2.804 RESID 56 (V): CA 66.587 66.587 65.569 1.018 RESID 56 (V): CB 31.693 31.693 31.599 0.094 RESID 56 (V): H 7.402 7.402 7.099 0.303 RESID 57 (I): N 122.536 122.536 118.379 4.157 RESID 57 (I): HA 3.604 3.604 3.721 -0.117 RESID 57 (I): C 177.942 177.942 177.714 0.228 RESID 57 (I): CA 65.843 65.843 64.455 1.388 RESID 57 (I): CB 38.386 38.386 38.160 0.226 RESID 57 (I): H 7.893 7.893 7.704 0.189 RESID 58 (Y): N 117.060 117.060 117.716 -0.656 RESID 58 (Y): HA 4.131 4.131 4.505 -0.374 RESID 58 (Y): C 174.728 174.728 175.763 -1.035 RESID 58 (Y): CA 60.764 60.764 56.031 4.733 RESID 58 (Y): CB 39.027 39.027 37.714 1.313 RESID 58 (Y): H 8.319 8.319 7.650 0.669 RESID 59 (D): N 122.545 122.545 119.201 3.344 RESID 59 (D): HA 4.350 4.350 4.387 -0.037 RESID 59 (D): C 174.853 174.853 174.975 -0.122 RESID 59 (D): CA 55.113 55.113 55.404 -0.291 RESID 59 (D): CB 39.812 39.812 39.519 0.293 RESID 59 (D): H 8.177 8.177 8.028 0.149 RESID 60 (Q): N 116.007 116.007 119.648 -3.641 RESID 60 (Q): HA 4.730 4.730 4.552 0.178 RESID 60 (Q): C 174.853 174.853 174.524 0.329 RESID 60 (Q): CA 53.513 53.513 54.148 -0.635 RESID 60 (Q): CB 34.384 34.384 32.688 1.696 RESID 60 (Q): H 8.424 8.424 8.210 0.214 RESID 61 (S): N 116.009 116.009 118.409 -2.400 RESID 61 (S): HA 4.783 4.783 4.474 0.309 RESID 61 (S): CA 56.443 56.443 57.662 -1.219 RESID 61 (S): CB 62.811 62.811 63.079 -0.268 RESID 61 (S): H 8.424 8.424 8.594 -0.170 RESID 62 (P): HA 4.036 4.036 4.118 -0.082 RESID 62 (P): C 179.161 179.161 178.479 0.682 RESID 62 (P): CA 66.496 66.496 66.039 0.457 RESID 62 (P): CB 31.780 31.780 31.675 0.105 RESID 63 (S): N 114.103 114.103 113.465 0.638 RESID 63 (S): HA 4.838 4.838 4.109 0.729 RESID 63 (S): C 176.141 176.141 176.683 -0.542 RESID 63 (S): CB 62.293 62.293 62.340 -0.047 RESID 63 (S): H 8.596 8.596 8.388 0.208 RESID 64 (V): N 125.461 125.461 122.461 3.000 RESID 64 (V): HA 3.561 3.561 3.712 -0.151 RESID 64 (V): C 178.754 178.754 177.185 1.569 RESID 64 (V): CA 66.432 66.432 65.122 1.310 RESID 64 (V): CB 32.017 32.017 31.582 0.435 RESID 64 (V): H 7.381 7.381 7.538 -0.157 RESID 65 (L): N 121.843 121.843 121.278 0.565 RESID 65 (L): HA 3.899 3.899 3.947 -0.048 RESID 65 (L): C 178.836 178.836 178.299 0.537 RESID 65 (L): CA 57.312 57.312 58.643 -1.331 RESID 65 (L): CB 41.255 41.255 40.781 0.475 RESID 65 (L): H 8.437 8.437 8.734 -0.297 RESID 66 (T): N 115.794 115.794 115.112 0.682 RESID 66 (T): HA 3.321 3.321 3.865 -0.544 RESID 66 (T): C 175.591 175.591 176.883 -1.292 RESID 66 (T): CA 69.056 69.056 66.984 2.072 RESID 66 (T): CB 67.992 67.992 68.202 -0.210 RESID 66 (T): H 8.079 8.079 8.194 -0.115 RESID 67 (E): N 118.543 118.543 121.176 -2.633 RESID 67 (E): HA 3.841 3.841 3.921 -0.080 RESID 67 (E): C 179.342 179.342 179.164 0.178 RESID 67 (E): CA 59.225 59.225 59.530 -0.305 RESID 67 (E): CB 28.921 28.921 28.876 0.045 RESID 67 (E): H 7.594 7.594 7.980 -0.386 RESID 68 (Q): N 120.882 120.882 119.268 1.614 RESID 68 (Q): HA 3.700 3.700 3.608 0.092 RESID 68 (Q): C 177.403 177.403 177.791 -0.388 RESID 68 (Q): CA 58.394 58.394 58.010 0.384 RESID 68 (Q): CB 28.374 28.374 27.862 0.512 RESID 68 (Q): H 7.847 7.847 8.270 -0.423 RESID 69 (L): N 118.421 118.421 119.445 -1.024 RESID 69 (L): HA 3.473 3.473 3.593 -0.120 RESID 69 (L): C 180.177 180.177 179.018 1.159 RESID 69 (L): CA 58.413 58.413 57.454 0.959 RESID 69 (L): CB 40.971 40.971 40.923 0.048 RESID 69 (L): H 7.986 7.986 7.338 0.648 RESID 70 (I): N 121.346 121.346 119.438 1.908 RESID 70 (I): HA 4.160 4.160 3.836 0.324 RESID 70 (I): C 180.910 180.910 178.663 2.247 RESID 70 (I): CA 65.050 65.050 64.809 0.241 RESID 70 (I): CB 38.345 38.345 37.837 0.509 RESID 70 (I): H 8.262 8.262 8.099 0.163 RESID 71 (S): N 120.236 120.236 115.628 4.608 RESID 71 (S): HA 4.273 4.273 4.210 0.063 RESID 71 (S): C 177.045 177.045 175.972 1.073 RESID 71 (S): CA 62.544 62.544 61.520 1.024 RESID 71 (S): CB 62.839 62.839 62.858 -0.019 RESID 71 (S): H 8.388 8.388 8.092 0.296 RESID 72 (W): N 119.364 119.364 118.341 1.023 RESID 72 (W): HA 4.926 4.926 4.739 0.187 RESID 72 (W): C 176.839 176.839 176.818 0.021 RESID 72 (W): CA 55.764 55.764 55.494 0.270 RESID 72 (W): CB 31.264 31.264 29.406 1.858 RESID 72 (W): H 8.066 8.066 7.818 0.248 RESID 73 (G): N 106.514 106.514 106.133 0.381 RESID 73 (G): C 174.697 174.697 175.266 -0.569 RESID 73 (G): CA 45.403 45.403 46.333 -0.930 RESID 73 (G): H 8.242 8.242 7.674 0.568 RESID 74 (V): N 114.793 114.793 116.986 -2.193 RESID 74 (V): HA 4.197 4.197 4.189 0.008 RESID 74 (V): C 174.015 174.015 175.061 -1.046 RESID 74 (V): CA 63.113 63.113 63.304 -0.191 RESID 74 (V): CB 32.849 32.849 32.787 0.062 RESID 74 (V): H 7.834 7.834 8.107 -0.273 RESID 75 (L): N 118.357 118.357 120.083 -1.726 RESID 75 (L): HA 4.911 4.911 5.092 -0.181 RESID 75 (L): C 175.022 175.022 175.548 -0.526 RESID 75 (L): CA 52.632 52.632 52.694 -0.062 RESID 75 (L): CB 47.158 47.158 45.561 1.597 RESID 75 (L): H 6.898 6.898 7.480 -0.582 RESID 76 (D): N 122.400 122.400 124.083 -1.683 RESID 76 (D): HA 4.603 4.603 4.686 -0.083 RESID 76 (D): C 176.384 176.384 175.988 0.396 RESID 76 (D): CA 54.383 54.383 55.408 -1.025 RESID 76 (D): CB 43.227 43.227 42.232 0.995 RESID 76 (D): H 8.412 8.412 8.668 -0.256 RESID 77 (A): N 123.828 123.828 124.393 -0.565 RESID 77 (A): HA 4.054 4.054 4.055 -0.001 RESID 77 (A): C 179.068 179.068 178.698 0.370 RESID 77 (A): CA 54.731 54.731 54.950 -0.220 RESID 77 (A): CB 18.749 18.749 18.912 -0.163 RESID 77 (A): H 8.601 8.601 8.559 0.042 RESID 78 (D): N 118.882 118.882 118.788 0.094 RESID 78 (D): HA 4.513 4.513 4.410 0.103 RESID 78 (D): C 174.868 174.868 177.649 -2.781 RESID 78 (D): CA 56.278 56.278 56.304 -0.026 RESID 78 (D): CB 40.908 40.908 39.831 1.077 RESID 78 (D): H 8.791 8.791 8.650 0.141 RESID 79 (A): N 121.027 121.027 123.382 -2.355 RESID 79 (A): HA 4.001 4.001 4.034 -0.033 RESID 79 (A): C 178.803 178.803 179.389 -0.586 RESID 79 (A): CA 54.391 54.391 54.426 -0.035 RESID 79 (A): CB 19.920 19.920 18.005 1.915 RESID 79 (A): H 8.287 8.287 8.208 0.079 RESID 80 (R): N 115.805 115.805 117.149 -1.344 RESID 80 (R): HA 3.924 3.924 3.958 -0.034 RESID 80 (R): C 178.254 178.254 177.715 0.539 RESID 80 (R): CA 59.229 59.229 58.339 0.890 RESID 80 (R): CB 30.257 30.257 29.588 0.669 RESID 80 (R): H 7.689 7.689 7.830 -0.141 RESID 81 (R): N 117.554 117.554 119.958 -2.404 RESID 81 (R): HA 4.206 4.206 4.174 0.032 RESID 81 (R): C 177.214 177.214 178.165 -0.951 RESID 81 (R): CA 57.693 57.693 57.453 0.240 RESID 81 (R): CB 30.242 30.242 29.544 0.698 RESID 81 (R): H 7.782 7.782 8.147 -0.365 RESID 82 (A): N 121.590 121.590 121.780 -0.190 RESID 82 (A): HA 4.279 4.279 4.210 0.069 RESID 82 (A): C 177.798 177.798 177.555 0.243 RESID 82 (A): CA 53.255 53.255 54.005 -0.750 RESID 82 (A): CB 19.563 19.563 19.355 0.208 RESID 82 (A): H 7.875 7.875 7.775 0.100 RESID 83 (V): N 114.483 114.483 117.166 -2.683 RESID 83 (V): HA 4.141 4.141 4.423 -0.282 RESID 83 (V): C 175.572 175.572 174.473 1.099 RESID 83 (V): CA 62.041 62.041 62.443 -0.402 RESID 83 (V): CB 32.781 32.781 33.884 -1.103 RESID 83 (V): H 7.503 7.503 7.211 0.292 RESID 84 (A): N 125.870 125.870 131.556 -5.686 RESID 84 (A): HA 4.321 4.321 4.736 -0.414 RESID 84 (A): C 177.696 177.696 176.960 0.736 RESID 84 (A): CA 52.771 52.771 50.967 1.804 RESID 84 (A): CB 19.512 19.512 16.794 2.718 RESID 84 (A): H 7.876 7.876 8.339 -0.463 RESID 85 (S): N 114.965 114.965 117.421 -2.456 RESID 85 (S): HA 4.396 4.396 3.928 0.468 RESID 85 (S): CA 58.393 58.393 61.135 -2.742 RESID 85 (S): CB 63.915 63.915 62.211 1.704 RESID 85 (S): H 8.521 8.521 8.612 -0.091 RESID 86 (H): HA 4.666 4.666 4.281 0.385 RESID 86 (H): C 174.868 174.868 174.962 -0.094 RESID 86 (H): CA 56.321 56.321 56.963 -0.642 RESID 86 (H): CB 30.312 30.312 27.917 2.395 RESID 87 (D): N 121.205 121.205 119.435 1.770 RESID 87 (D): HA 4.603 4.603 4.540 0.063 RESID 87 (D): C 175.917 175.917 177.261 -1.344 RESID 87 (D): CA 54.577 54.577 55.373 -0.796 RESID 87 (D): CB 41.256 41.256 42.058 -0.802 RESID 87 (D): H 8.326 8.326 8.129 0.197 RESID 88 (E): N 121.167 121.167 116.983 4.184 RESID 88 (E): HA 4.317 4.317 4.364 -0.047 RESID 88 (E): C 175.455 175.455 175.035 0.420 RESID 88 (E): CA 56.372 56.372 56.312 0.060 RESID 88 (E): CB 30.373 30.373 30.049 0.324 RESID 88 (E): H 8.352 8.352 8.430 -0.078 N HA C CA CB H RESID 6 (K): -0.216 -0.390 -0.667 0.522 -0.868 0.431 RESID 7 (L): 0.746 -0.056 -0.417 0.254 -1.072 -0.517 RESID 8 (V): -0.677 0.069 0.502 -0.195 2.758 -0.433 RESID 9 (L): -3.329 -0.020 1.090 0.270 -0.874 -0.138 RESID 10 (D): -3.825 -0.002 -0.156 -0.256 -1.186 0.219 RESID 11 (L): -2.335 -0.053 1.337 -0.600 -1.318 -0.672 RESID 12 (E): 2.272 0.085 0.787 0.281 0.078 0.158 RESID 13 (R): -1.099 0.010 0.548 -0.649 -0.224 -0.999 RESID 14 (L): -0.759 -0.156 -1.032 -0.194 0.026 0.163 RESID 15 (A): 0.166 -0.061 0.389 0.653 0.030 -0.175 RESID 16 (T): -6.588 0.131 0.010 -0.916 0.435 0.125 RESID 17 (V): 3.175 -0.008 ----- 0.745 0.861 -0.062 RESID 18 (P): ----- 0.045 0.713 0.589 0.416 ----- RESID 19 (A): -0.468 0.012 0.230 0.248 0.317 0.253 RESID 20 (E): 1.321 0.033 0.107 1.199 -0.430 0.604 RESID 21 (K): -1.874 0.305 -0.103 -0.057 0.151 -0.204 RESID 22 (A): -1.937 -0.053 -1.690 -1.192 1.585 -0.206 RESID 23 (G): -0.584 ----- ----- 0.882 ----- 0.108 RESID 24 (P): ----- -0.178 1.179 0.456 -0.057 ----- RESID 25 (L): -0.685 -0.289 -0.977 0.998 0.659 0.003 RESID 26 (Q): 0.539 -0.101 1.185 0.048 -0.868 0.244 RESID 27 (R): -0.833 0.102 0.347 -0.217 0.195 0.486 RESID 28 (Y): 1.692 0.023 0.578 0.606 1.254 -0.091 RESID 29 (A): -0.806 -0.199 -0.112 -0.150 -0.270 0.327 RESID 30 (A): -2.112 0.353 1.255 -0.204 -0.066 -0.688 RESID 31 (T): 0.244 0.019 0.313 -0.397 0.408 -0.107 RESID 32 (I): -0.844 0.329 0.697 -0.202 0.799 -0.538 RESID 33 (Q): 0.916 -0.148 -0.594 1.367 1.677 -0.246 RESID 34 (S): -1.936 0.349 0.316 -0.544 0.011 0.202 RESID 35 (Q): 1.132 0.063 0.031 0.051 0.545 -0.184 RESID 36 (R): -2.094 0.087 -0.155 -0.104 0.571 -0.311 RESID 37 (G): 1.292 ----- -0.228 1.391 ----- 0.284 RESID 38 (D): -2.189 -0.112 0.111 -0.082 -0.516 0.067 RESID 39 (Y): -2.512 0.032 1.907 0.450 1.178 -0.410 RESID 40 (N): -0.277 -0.117 -0.045 1.729 0.851 0.521 RESID 41 (G): -5.543 ----- -1.515 -0.981 ----- -0.843 RESID 42 (K): 0.079 0.139 0.306 -0.006 1.551 0.305 RESID 43 (V): 0.805 0.144 0.321 0.393 0.608 0.391 RESID 44 (L): 1.624 -0.037 0.245 -0.152 1.366 -0.432 RESID 45 (S): 1.959 -0.505 -0.038 2.858 0.132 0.654 RESID 46 (I): -0.946 -0.100 -0.217 0.561 -0.116 -0.500 RESID 47 (R): 0.542 -0.001 0.290 0.653 1.175 -0.193 RESID 48 (Q): 2.140 -0.207 2.070 1.311 0.690 0.340 RESID 49 (D): -3.421 -0.037 1.500 0.696 0.270 0.349 RESID 50 (D): -3.766 0.018 -0.946 1.072 0.462 0.110 RESID 51 (L): -2.800 -0.027 0.033 0.274 -0.610 -0.597 RESID 52 (R): -0.131 0.025 0.523 0.387 -0.353 -0.720 RESID 53 (T): 1.439 -0.112 0.280 0.140 0.408 0.521 RESID 54 (L): 0.886 0.477 -0.283 -0.052 2.124 0.648 RESID 55 (A): 2.386 -0.090 0.062 1.243 -0.819 0.542 RESID 56 (V): 0.710 0.068 2.804 1.018 0.094 0.303 RESID 57 (I): 4.157 -0.117 0.228 1.388 0.226 0.189 RESID 58 (Y): -0.656 -0.374 -1.035 4.733 1.313 0.669 RESID 59 (D): 3.344 -0.037 -0.122 -0.291 0.293 0.149 RESID 60 (Q): -3.641 0.178 0.329 -0.635 1.696 0.214 RESID 61 (S): -2.400 0.309 ----- -1.219 -0.268 -0.170 RESID 62 (P): ----- -0.082 0.682 0.457 0.105 ----- RESID 63 (S): 0.638 0.729 -0.542 ----- -0.047 0.208 RESID 64 (V): 3.000 -0.151 1.569 1.310 0.435 -0.157 RESID 65 (L): 0.565 -0.048 0.537 -1.331 0.475 -0.297 RESID 66 (T): 0.682 -0.544 -1.292 2.072 -0.210 -0.115 RESID 67 (E): -2.633 -0.080 0.178 -0.305 0.045 -0.386 RESID 68 (Q): 1.614 0.092 -0.388 0.384 0.512 -0.423 RESID 69 (L): -1.024 -0.120 1.159 0.959 0.048 0.648 RESID 70 (I): 1.908 0.324 2.247 0.241 0.509 0.163 RESID 71 (S): 4.608 0.063 1.073 1.024 -0.019 0.296 RESID 72 (W): 1.023 0.187 0.021 0.270 1.858 0.248 RESID 73 (G): 0.381 ----- -0.569 -0.930 ----- 0.568 RESID 74 (V): -2.193 0.008 -1.046 -0.191 0.062 -0.273 RESID 75 (L): -1.726 -0.181 -0.526 -0.062 1.597 -0.582 RESID 76 (D): -1.683 -0.083 0.396 -1.025 0.995 -0.256 RESID 77 (A): -0.565 -0.001 0.370 -0.220 -0.163 0.042 RESID 78 (D): 0.094 0.103 -2.781 -0.026 1.077 0.141 RESID 79 (A): -2.355 -0.033 -0.586 -0.035 1.915 0.079 RESID 80 (R): -1.344 -0.034 0.539 0.890 0.669 -0.141 RESID 81 (R): -2.404 0.032 -0.951 0.240 0.698 -0.365 RESID 82 (A): -0.190 0.069 0.243 -0.750 0.208 0.100 RESID 83 (V): -2.683 -0.282 1.099 -0.402 -1.103 0.292 RESID 84 (A): -5.686 -0.414 0.736 1.804 2.718 -0.463 RESID 85 (S): -2.456 0.468 ----- -2.742 1.704 -0.091 RESID 86 (H): ----- 0.385 -0.094 -0.642 2.395 ----- RESID 87 (D): 1.770 0.063 -1.344 -0.796 -0.802 0.197 RESID 88 (E): 4.184 -0.047 0.420 0.060 0.324 -0.078 DATA CS_STAT_INFO N RMS: 2.270 ppm Count: 79 Average Difference: 0.433 +/- 2.242 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 88 Average Difference: -0.038 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 0.920 ppm Count: 80 Average Difference: -0.166 +/- 0.910 ppm DATA CS_STAT_INFO CA RMS: 1.010 ppm Count: 83 Average Difference: -0.245 +/- 0.986 ppm DATA CS_STAT_INFO CB RMS: 0.977 ppm Count: 80 Average Difference: -0.420 +/- 0.887 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 79 Average Difference: 0.006 +/- 0.389 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 5 (P): HA 4.401 4.401 4.334 0.067 RESID 5 (P): C 176.334 176.334 176.017 0.317 RESID 5 (P): CA 62.783 62.783 63.121 -0.338 RESID 5 (P): CB 32.354 32.354 31.857 0.497 RESID 6 (K): N 121.980 121.980 124.034 -2.054 RESID 6 (K): HA 4.374 4.374 4.583 -0.209 RESID 6 (K): C 175.715 175.715 176.332 -0.617 RESID 6 (K): CA 56.172 56.172 54.814 1.358 RESID 6 (K): CB 33.270 33.270 32.788 0.482 RESID 6 (K): H 8.546 8.546 8.247 0.299 RESID 7 (L): N 125.018 125.018 128.643 -3.625 RESID 7 (L): HA 4.523 4.523 4.516 0.007 RESID 7 (L): C 174.994 174.994 175.610 -0.616 RESID 7 (L): CA 54.050 54.050 54.181 -0.131 RESID 7 (L): CB 43.171 43.171 42.502 0.670 RESID 7 (L): H 8.620 8.620 8.994 -0.374 RESID 8 (V): N 121.522 121.522 125.628 -4.106 RESID 8 (V): HA 4.547 4.547 4.253 0.294 RESID 8 (V): C 175.042 175.042 174.743 0.299 RESID 8 (V): CA 61.206 61.206 62.158 -0.952 RESID 8 (V): CB 34.596 34.596 32.090 2.506 RESID 8 (V): H 8.084 8.084 8.671 -0.587 RESID 9 (L): N 126.312 126.312 130.071 -3.759 RESID 9 (L): HA 4.940 4.940 4.644 0.296 RESID 9 (L): C 175.831 175.831 174.675 1.156 RESID 9 (L): CA 53.546 53.546 53.666 -0.120 RESID 9 (L): CB 44.233 44.233 44.014 0.219 RESID 9 (L): H 9.137 9.137 9.182 -0.045 RESID 10 (D): N 123.236 123.236 127.982 -4.746 RESID 10 (D): HA 4.848 4.848 4.881 -0.033 RESID 10 (D): C 176.685 176.685 177.019 -0.334 RESID 10 (D): CA 53.593 53.593 54.205 -0.612 RESID 10 (D): CB 40.820 40.820 41.771 -0.951 RESID 10 (D): H 9.002 9.002 8.172 0.830 RESID 11 (L): N 124.059 124.059 126.891 -2.832 RESID 11 (L): HA 4.066 4.066 4.043 0.023 RESID 11 (L): C 180.169 180.169 178.776 1.393 RESID 11 (L): CA 57.013 57.013 57.874 -0.861 RESID 11 (L): CB 40.850 40.850 42.116 -1.266 RESID 11 (L): H 8.273 8.273 9.004 -0.731 RESID 12 (E): N 121.967 121.967 118.386 3.581 RESID 12 (E): HA 4.174 4.174 3.972 0.202 RESID 12 (E): C 179.719 179.719 178.723 0.996 RESID 12 (E): CA 59.628 59.628 59.370 0.258 RESID 12 (E): CB 29.560 29.560 29.581 -0.021 RESID 12 (E): H 8.273 8.273 7.836 0.437 RESID 13 (R): N 119.595 119.595 120.439 -0.844 RESID 13 (R): HA 4.172 4.172 4.130 0.042 RESID 13 (R): C 179.909 179.909 179.027 0.882 RESID 13 (R): CA 57.311 57.311 58.062 -0.751 RESID 13 (R): CB 29.555 29.555 29.802 -0.247 RESID 13 (R): H 8.081 8.081 9.147 -1.066 RESID 14 (L): N 120.325 120.325 120.296 0.029 RESID 14 (L): HA 3.947 3.947 4.157 -0.210 RESID 14 (L): C 177.166 177.166 178.674 -1.508 RESID 14 (L): CA 57.574 57.574 57.633 -0.059 RESID 14 (L): CB 41.798 41.798 41.708 0.090 RESID 14 (L): H 8.205 8.205 8.119 0.086 RESID 15 (A): N 117.835 117.835 119.088 -1.253 RESID 15 (A): HA 4.125 4.125 4.212 -0.087 RESID 15 (A): C 178.500 178.500 178.195 0.305 RESID 15 (A): CA 54.320 54.320 54.196 0.124 RESID 15 (A): CB 18.712 18.712 18.791 -0.079 RESID 15 (A): H 7.265 7.265 7.595 -0.330 RESID 16 (T): N 105.967 105.967 109.464 -3.497 RESID 16 (T): HA 4.378 4.378 4.256 0.122 RESID 16 (T): C 174.639 174.639 174.806 -0.167 RESID 16 (T): CA 61.642 61.642 62.092 -0.450 RESID 16 (T): CB 69.957 69.957 69.360 0.597 RESID 16 (T): H 7.530 7.530 7.526 0.004 RESID 17 (V): N 126.962 126.962 124.892 2.070 RESID 17 (V): HA 3.985 3.985 4.029 -0.044 RESID 17 (V): CA 60.535 60.535 59.863 0.672 RESID 17 (V): CB 32.388 32.388 31.583 0.805 RESID 17 (V): H 7.208 7.208 7.206 0.002 RESID 18 (P): HA 4.268 4.268 4.212 0.056 RESID 18 (P): C 178.094 178.094 177.173 0.921 RESID 18 (P): CA 63.848 63.848 63.392 0.456 RESID 18 (P): CB 32.711 32.711 32.331 0.380 RESID 19 (A): N 128.383 128.383 128.798 -0.415 RESID 19 (A): HA 3.944 3.944 3.996 -0.052 RESID 19 (A): C 180.008 180.008 179.553 0.455 RESID 19 (A): CA 55.317 55.317 54.578 0.739 RESID 19 (A): CB 18.914 18.914 18.666 0.248 RESID 19 (A): H 8.872 8.872 8.570 0.302 RESID 20 (E): N 118.522 118.522 117.551 0.971 RESID 20 (E): HA 4.114 4.114 4.013 0.101 RESID 20 (E): C 177.573 177.573 177.839 -0.266 RESID 20 (E): CA 59.636 59.636 58.764 0.872 RESID 20 (E): CB 28.838 28.838 29.393 -0.555 RESID 20 (E): H 9.459 9.459 8.761 0.698 RESID 21 (K): N 115.147 115.147 115.624 -0.477 RESID 21 (K): HA 4.652 4.652 4.382 0.270 RESID 21 (K): C 177.045 177.045 177.061 -0.016 RESID 21 (K): CA 56.987 56.987 56.693 0.294 RESID 21 (K): CB 33.952 33.952 34.064 -0.112 RESID 21 (K): H 7.441 7.441 7.511 -0.070 RESID 22 (A): N 119.898 119.898 121.172 -1.274 RESID 22 (A): HA 4.144 4.144 4.342 -0.198 RESID 22 (A): C 177.520 177.520 178.859 -1.339 RESID 22 (A): CA 53.181 53.181 52.638 0.543 RESID 22 (A): CB 20.231 20.231 18.548 1.683 RESID 22 (A): H 8.096 8.096 8.279 -0.183 RESID 23 (G): N 107.148 107.148 108.956 -1.808 RESID 23 (G): CA 49.012 49.012 47.842 1.170 RESID 23 (G): H 8.484 8.484 7.988 0.496 RESID 24 (P): HA 4.174 4.174 4.384 -0.210 RESID 24 (P): C 179.318 179.318 178.058 1.260 RESID 24 (P): CA 65.953 65.953 65.188 0.765 RESID 24 (P): CB 31.371 31.371 31.297 0.074 RESID 25 (L): N 118.416 118.416 120.384 -1.968 RESID 25 (L): HA 4.356 4.356 4.677 -0.321 RESID 25 (L): C 177.871 177.871 178.926 -1.055 RESID 25 (L): CA 57.935 57.935 56.725 1.210 RESID 25 (L): CB 42.350 42.350 41.557 0.792 RESID 25 (L): H 7.394 7.394 7.671 -0.277 RESID 26 (Q): N 119.819 119.819 119.119 0.700 RESID 26 (Q): HA 3.894 3.894 4.064 -0.170 RESID 26 (Q): C 179.865 179.865 178.892 0.973 RESID 26 (Q): CA 59.771 59.771 58.979 0.792 RESID 26 (Q): CB 27.554 27.554 27.996 -0.442 RESID 26 (Q): H 8.885 8.885 8.530 0.355 RESID 27 (R): N 119.761 119.761 120.036 -0.275 RESID 27 (R): HA 4.141 4.141 4.146 -0.005 RESID 27 (R): C 178.950 178.950 178.488 0.462 RESID 27 (R): CA 59.636 59.636 58.222 1.414 RESID 27 (R): CB 30.416 30.416 29.544 0.872 RESID 27 (R): H 8.694 8.694 7.829 0.865 RESID 28 (Y): N 122.540 122.540 121.637 0.903 RESID 28 (Y): HA 4.171 4.171 4.131 0.040 RESID 28 (Y): C 177.843 177.843 177.414 0.429 RESID 28 (Y): CA 62.278 62.278 61.864 0.415 RESID 28 (Y): CB 39.713 39.713 38.450 1.263 RESID 28 (Y): H 8.211 8.211 8.207 0.004 RESID 29 (A): N 120.477 120.477 120.487 -0.010 RESID 29 (A): HA 3.762 3.762 3.970 -0.208 RESID 29 (A): C 178.739 178.739 179.308 -0.569 RESID 29 (A): CA 55.185 55.185 55.131 0.054 RESID 29 (A): CB 17.929 17.929 17.976 -0.047 RESID 29 (A): H 9.065 9.065 8.687 0.378 RESID 30 (A): N 118.596 118.596 121.308 -2.712 RESID 30 (A): HA 4.287 4.287 4.054 0.233 RESID 30 (A): C 180.895 180.895 179.698 1.197 RESID 30 (A): CA 55.076 55.076 55.382 -0.306 RESID 30 (A): CB 18.086 18.086 18.171 -0.085 RESID 30 (A): H 7.741 7.741 8.205 -0.464 RESID 31 (T): N 116.024 116.024 116.656 -0.632 RESID 31 (T): HA 3.995 3.995 3.985 0.010 RESID 31 (T): C 176.687 176.687 176.751 -0.064 RESID 31 (T): CA 66.452 66.452 67.010 -0.558 RESID 31 (T): CB 68.867 68.867 68.829 0.038 RESID 31 (T): H 7.914 7.914 7.938 -0.024 RESID 32 (I): N 121.094 121.094 122.533 -1.439 RESID 32 (I): HA 3.815 3.815 3.589 0.226 RESID 32 (I): C 178.583 178.583 177.704 0.879 RESID 32 (I): CA 64.153 64.153 65.333 -1.180 RESID 32 (I): CB 36.940 36.940 37.620 -0.680 RESID 32 (I): H 7.846 7.846 7.840 0.006 RESID 33 (Q): N 119.832 119.832 118.820 1.012 RESID 33 (Q): HA 3.839 3.839 4.076 -0.237 RESID 33 (Q): C 178.264 178.264 179.075 -0.811 RESID 33 (Q): CA 59.858 59.858 58.688 1.170 RESID 33 (Q): CB 29.365 29.365 28.383 0.982 RESID 33 (Q): H 8.374 8.374 8.567 -0.193 RESID 34 (S): N 112.726 112.726 115.501 -2.775 RESID 34 (S): HA 4.333 4.333 4.187 0.146 RESID 34 (S): C 176.817 176.817 176.221 0.596 RESID 34 (S): CA 60.915 60.915 61.499 -0.584 RESID 34 (S): CB 63.235 63.235 62.857 0.378 RESID 34 (S): H 7.816 7.816 8.105 -0.289 RESID 35 (Q): N 120.724 120.724 119.723 1.001 RESID 35 (Q): HA 4.194 4.194 4.216 -0.022 RESID 35 (Q): C 177.930 177.930 177.922 0.008 RESID 35 (Q): CA 58.109 58.109 57.693 0.416 RESID 35 (Q): CB 29.188 29.188 28.633 0.555 RESID 35 (Q): H 8.034 8.034 7.610 0.424 RESID 36 (R): N 116.267 116.267 120.841 -4.574 RESID 36 (R): HA 4.398 4.398 4.135 0.263 RESID 36 (R): C 177.013 177.013 177.782 -0.769 RESID 36 (R): CA 56.424 56.424 57.617 -1.193 RESID 36 (R): CB 31.418 31.418 30.936 0.482 RESID 36 (R): H 8.091 8.091 8.449 -0.358 RESID 37 (G): N 109.299 109.299 108.012 1.287 RESID 37 (G): C 173.661 173.661 174.347 -0.686 RESID 37 (G): CA 46.270 46.270 45.985 0.285 RESID 37 (G): H 7.972 7.972 7.801 0.171 RESID 38 (D): N 119.246 119.246 125.557 -6.311 RESID 38 (D): HA 4.715 4.715 4.541 0.174 RESID 38 (D): C 175.405 175.405 175.472 -0.067 RESID 38 (D): CA 53.171 53.171 54.927 -1.756 RESID 38 (D): CB 41.640 41.640 40.251 1.389 RESID 38 (D): H 7.838 7.838 8.158 -0.320 RESID 39 (Y): N 121.210 121.210 127.960 -6.750 RESID 39 (Y): HA 4.527 4.527 4.550 -0.023 RESID 39 (Y): C 176.937 176.937 174.987 1.950 RESID 39 (Y): CA 58.128 58.128 57.335 0.793 RESID 39 (Y): CB 38.588 38.588 38.480 0.108 RESID 39 (Y): H 8.202 8.202 8.106 0.096 RESID 40 (N): N 120.622 120.622 125.028 -4.406 RESID 40 (N): HA 4.619 4.619 4.611 0.008 RESID 40 (N): C 175.853 175.853 176.144 -0.291 RESID 40 (N): CA 54.383 54.383 53.137 1.246 RESID 40 (N): CB 39.506 39.506 38.704 0.802 RESID 40 (N): H 8.393 8.393 8.528 -0.135 RESID 41 (G): N 107.971 107.971 108.656 -0.685 RESID 41 (G): C 173.926 173.926 174.679 -0.753 RESID 41 (G): CA 45.930 45.930 44.888 1.042 RESID 41 (G): H 8.103 8.103 8.050 0.053 RESID 42 (K): N 119.472 119.472 120.666 -1.194 RESID 42 (K): HA 4.489 4.489 4.447 0.042 RESID 42 (K): C 176.201 176.201 175.675 0.526 RESID 42 (K): CA 57.709 57.709 57.223 0.486 RESID 42 (K): CB 34.345 34.345 33.458 0.887 RESID 42 (K): H 8.652 8.652 7.945 0.707 RESID 43 (V): N 112.852 112.852 112.414 0.438 RESID 43 (V): HA 5.330 5.330 4.993 0.337 RESID 43 (V): C 174.906 174.906 173.848 1.058 RESID 43 (V): CA 59.264 59.264 59.602 -0.339 RESID 43 (V): CB 35.953 35.953 34.874 1.079 RESID 43 (V): H 7.840 7.840 7.457 0.383 RESID 44 (L): N 123.642 123.642 125.938 -2.296 RESID 44 (L): HA 4.789 4.789 4.913 -0.124 RESID 44 (L): C 175.260 175.260 175.091 0.169 RESID 44 (L): CA 53.876 53.876 53.799 0.077 RESID 44 (L): CB 47.498 47.498 45.320 2.178 RESID 44 (L): H 8.610 8.610 9.073 -0.463 RESID 45 (S): N 124.267 124.267 124.172 0.095 RESID 45 (S): HA 5.052 5.052 4.945 0.107 RESID 45 (S): C 174.246 174.246 174.381 -0.135 RESID 45 (S): CA 58.852 58.852 58.297 0.555 RESID 45 (S): CB 63.509 63.509 62.603 0.906 RESID 45 (S): H 9.111 9.111 8.816 0.295 RESID 46 (I): N 118.924 118.924 122.376 -3.452 RESID 46 (I): HA 4.780 4.780 4.622 0.158 RESID 46 (I): C 174.199 174.199 174.605 -0.406 RESID 46 (I): CA 59.602 59.602 59.426 0.176 RESID 46 (I): CB 41.595 41.595 40.202 1.393 RESID 46 (I): H 8.542 8.542 9.099 -0.557 RESID 47 (R): N 119.572 119.572 118.407 1.165 RESID 47 (R): HA 4.865 4.865 4.931 -0.066 RESID 47 (R): C 178.511 178.511 178.190 0.321 RESID 47 (R): CA 54.508 54.508 53.534 0.974 RESID 47 (R): CB 33.318 33.318 32.501 0.817 RESID 47 (R): H 9.488 9.488 9.010 0.478 RESID 48 (Q): N 122.809 122.809 120.282 2.527 RESID 48 (Q): HA 3.818 3.818 3.931 -0.113 RESID 48 (Q): C 178.972 178.972 177.284 1.688 RESID 48 (Q): CA 60.527 60.527 60.741 -0.214 RESID 48 (Q): CB 28.284 28.284 28.586 -0.302 RESID 48 (Q): H 9.350 9.350 8.953 0.397 RESID 49 (D): N 115.682 115.682 118.631 -2.949 RESID 49 (D): HA 4.360 4.360 4.341 0.019 RESID 49 (D): C 178.758 178.758 177.795 0.963 RESID 49 (D): CA 57.357 57.357 57.483 -0.126 RESID 49 (D): CB 40.483 40.483 40.518 -0.035 RESID 49 (D): H 8.855 8.855 8.512 0.343 RESID 50 (D): N 117.926 117.926 120.401 -2.475 RESID 50 (D): HA 4.612 4.612 4.505 0.107 RESID 50 (D): C 177.865 177.865 178.722 -0.857 RESID 50 (D): CA 58.075 58.075 56.935 1.140 RESID 50 (D): CB 41.639 41.639 40.912 0.727 RESID 50 (D): H 7.519 7.519 7.675 -0.156 RESID 51 (L): N 118.893 118.893 121.806 -2.913 RESID 51 (L): HA 3.912 3.912 3.953 -0.041 RESID 51 (L): C 178.254 178.254 178.409 -0.155 RESID 51 (L): CA 58.129 58.129 58.084 0.046 RESID 51 (L): CB 41.397 41.397 41.984 -0.587 RESID 51 (L): H 7.444 7.444 8.016 -0.572 RESID 52 (R): N 117.366 117.366 118.332 -0.966 RESID 52 (R): HA 3.910 3.910 3.990 -0.080 RESID 52 (R): C 178.886 178.886 178.424 0.462 RESID 52 (R): CA 60.285 60.285 58.778 1.507 RESID 52 (R): CB 29.818 29.818 29.495 0.323 RESID 52 (R): H 7.757 7.757 8.587 -0.830 RESID 53 (T): N 118.266 118.266 117.657 0.609 RESID 53 (T): HA 3.924 3.924 3.971 -0.047 RESID 53 (T): C 176.626 176.626 176.576 0.050 RESID 53 (T): CA 67.001 67.001 67.021 -0.020 RESID 53 (T): CB 68.759 68.759 68.407 0.352 RESID 53 (T): H 7.973 7.973 7.598 0.375 RESID 54 (L): N 122.030 122.030 121.217 0.813 RESID 54 (L): HA 3.809 3.809 3.233 0.576 RESID 54 (L): C 177.755 177.755 178.216 -0.461 RESID 54 (L): CA 57.823 57.823 58.120 -0.296 RESID 54 (L): CB 43.089 43.089 40.842 2.247 RESID 54 (L): H 8.355 8.355 8.177 0.178 RESID 55 (A): N 122.634 122.634 120.197 2.437 RESID 55 (A): HA 3.892 3.892 3.923 -0.031 RESID 55 (A): C 179.192 179.192 179.426 -0.234 RESID 55 (A): CA 56.505 56.505 55.242 1.263 RESID 55 (A): CB 17.164 17.164 17.941 -0.777 RESID 55 (A): H 8.195 8.195 8.033 0.162 RESID 56 (V): N 118.079 118.079 118.063 0.016 RESID 56 (V): HA 3.861 3.861 3.621 0.240 RESID 56 (V): C 180.389 180.389 178.050 2.339 RESID 56 (V): CA 66.587 66.587 65.724 0.863 RESID 56 (V): CB 31.693 31.693 31.881 -0.188 RESID 56 (V): H 7.402 7.402 7.211 0.191 RESID 57 (I): N 122.536 122.536 119.553 2.983 RESID 57 (I): HA 3.604 3.604 3.612 -0.008 RESID 57 (I): C 177.942 177.942 177.659 0.283 RESID 57 (I): CA 65.843 65.843 64.819 1.024 RESID 57 (I): CB 38.386 38.386 37.894 0.492 RESID 57 (I): H 7.893 7.893 7.694 0.199 RESID 58 (Y): N 117.060 117.060 116.778 0.282 RESID 58 (Y): HA 4.131 4.131 4.529 -0.398 RESID 58 (Y): C 174.728 174.728 175.264 -0.536 RESID 58 (Y): CA 60.764 60.764 55.860 4.904 RESID 58 (Y): CB 39.027 39.027 37.406 1.621 RESID 58 (Y): H 8.319 8.319 7.780 0.539 RESID 59 (D): N 122.545 122.545 118.279 4.266 RESID 59 (D): HA 4.350 4.350 4.267 0.083 RESID 59 (D): C 174.853 174.853 174.935 -0.082 RESID 59 (D): CA 55.113 55.113 55.244 -0.131 RESID 59 (D): CB 39.812 39.812 39.819 -0.007 RESID 59 (D): H 8.177 8.177 7.743 0.434 RESID 60 (Q): N 116.007 116.007 118.831 -2.824 RESID 60 (Q): HA 4.730 4.730 4.619 0.111 RESID 60 (Q): C 174.853 174.853 174.186 0.667 RESID 60 (Q): CA 53.513 53.513 54.142 -0.629 RESID 60 (Q): CB 34.384 34.384 33.416 0.968 RESID 60 (Q): H 8.424 8.424 8.192 0.232 RESID 61 (S): N 116.009 116.009 119.018 -3.009 RESID 61 (S): HA 4.783 4.783 4.519 0.264 RESID 61 (S): CA 56.443 56.443 57.626 -1.183 RESID 61 (S): CB 62.811 62.811 63.267 -0.456 RESID 61 (S): H 8.424 8.424 8.441 -0.017 RESID 62 (P): HA 4.036 4.036 4.126 -0.090 RESID 62 (P): C 179.161 179.161 178.765 0.396 RESID 62 (P): CA 66.496 66.496 66.205 0.291 RESID 62 (P): CB 31.780 31.780 31.747 0.033 RESID 63 (S): N 114.103 114.103 112.610 1.493 RESID 63 (S): HA 4.838 4.838 4.210 0.628 RESID 63 (S): C 176.141 176.141 176.664 -0.523 RESID 63 (S): CB 62.293 62.293 62.535 -0.242 RESID 63 (S): H 8.596 8.596 8.412 0.184 RESID 64 (V): N 125.461 125.461 123.451 2.010 RESID 64 (V): HA 3.561 3.561 4.047 -0.486 RESID 64 (V): C 178.754 178.754 178.546 0.208 RESID 64 (V): CA 66.432 66.432 65.511 0.921 RESID 64 (V): CB 32.017 32.017 31.047 0.970 RESID 64 (V): H 7.381 7.381 7.379 0.002 RESID 65 (L): N 121.843 121.843 121.179 0.664 RESID 65 (L): HA 3.899 3.899 4.009 -0.110 RESID 65 (L): C 178.836 178.836 178.904 -0.068 RESID 65 (L): CA 57.312 57.312 58.640 -1.328 RESID 65 (L): CB 41.255 41.255 40.938 0.317 RESID 65 (L): H 8.437 8.437 8.853 -0.416 RESID 66 (T): N 115.794 115.794 115.712 0.082 RESID 66 (T): HA 3.321 3.321 3.889 -0.568 RESID 66 (T): C 175.591 175.591 176.847 -1.256 RESID 66 (T): CA 69.056 69.056 67.181 1.875 RESID 66 (T): CB 67.992 67.992 68.345 -0.353 RESID 66 (T): H 8.079 8.079 8.056 0.023 RESID 67 (E): N 118.543 118.543 121.350 -2.807 RESID 67 (E): HA 3.841 3.841 3.848 -0.007 RESID 67 (E): C 179.342 179.342 178.983 0.359 RESID 67 (E): CA 59.225 59.225 59.439 -0.214 RESID 67 (E): CB 28.921 28.921 29.160 -0.239 RESID 67 (E): H 7.594 7.594 8.225 -0.631 RESID 68 (Q): N 120.882 120.882 118.809 2.073 RESID 68 (Q): HA 3.700 3.700 3.516 0.184 RESID 68 (Q): C 177.403 177.403 177.906 -0.503 RESID 68 (Q): CA 58.394 58.394 57.981 0.413 RESID 68 (Q): CB 28.374 28.374 27.798 0.576 RESID 68 (Q): H 7.847 7.847 7.815 0.032 RESID 69 (L): N 118.421 118.421 119.489 -1.068 RESID 69 (L): HA 3.473 3.473 3.902 -0.429 RESID 69 (L): C 180.177 180.177 179.084 1.093 RESID 69 (L): CA 58.413 58.413 57.549 0.864 RESID 69 (L): CB 40.971 40.971 41.038 -0.067 RESID 69 (L): H 7.986 7.986 7.443 0.543 RESID 70 (I): N 121.346 121.346 118.762 2.584 RESID 70 (I): HA 4.160 4.160 3.906 0.254 RESID 70 (I): C 180.910 180.910 178.832 2.078 RESID 70 (I): CA 65.050 65.050 64.714 0.336 RESID 70 (I): CB 38.345 38.345 37.746 0.599 RESID 70 (I): H 8.262 8.262 7.992 0.270 RESID 71 (S): N 120.236 120.236 115.976 4.260 RESID 71 (S): HA 4.273 4.273 4.201 0.072 RESID 71 (S): C 177.045 177.045 176.015 1.030 RESID 71 (S): CA 62.544 62.544 60.900 1.644 RESID 71 (S): CB 62.839 62.839 63.012 -0.173 RESID 71 (S): H 8.388 8.388 7.906 0.482 RESID 72 (W): N 119.364 119.364 118.351 1.013 RESID 72 (W): HA 4.926 4.926 4.820 0.106 RESID 72 (W): C 176.839 176.839 176.362 0.477 RESID 72 (W): CA 55.764 55.764 55.848 -0.084 RESID 72 (W): CB 31.264 31.264 29.546 1.718 RESID 72 (W): H 8.066 8.066 7.573 0.493 RESID 73 (G): N 106.514 106.514 106.526 -0.012 RESID 73 (G): C 174.697 174.697 175.147 -0.450 RESID 73 (G): CA 45.403 45.403 46.385 -0.982 RESID 73 (G): H 8.242 8.242 7.558 0.684 RESID 74 (V): N 114.793 114.793 117.744 -2.951 RESID 74 (V): HA 4.197 4.197 4.138 0.059 RESID 74 (V): C 174.015 174.015 175.516 -1.501 RESID 74 (V): CA 63.113 63.113 63.383 -0.270 RESID 74 (V): CB 32.849 32.849 32.881 -0.032 RESID 74 (V): H 7.834 7.834 8.490 -0.656 RESID 75 (L): N 118.357 118.357 120.385 -2.028 RESID 75 (L): HA 4.911 4.911 5.091 -0.180 RESID 75 (L): C 175.022 175.022 175.643 -0.621 RESID 75 (L): CA 52.632 52.632 52.686 -0.054 RESID 75 (L): CB 47.158 47.158 45.254 1.904 RESID 75 (L): H 6.898 6.898 7.474 -0.576 RESID 76 (D): N 122.400 122.400 122.698 -0.298 RESID 76 (D): HA 4.603 4.603 4.551 0.052 RESID 76 (D): C 176.384 176.384 176.407 -0.023 RESID 76 (D): CA 54.383 54.383 54.447 -0.064 RESID 76 (D): CB 43.227 43.227 43.128 0.099 RESID 76 (D): H 8.412 8.412 8.769 -0.357 RESID 77 (A): N 123.828 123.828 127.350 -3.522 RESID 77 (A): HA 4.054 4.054 4.027 0.027 RESID 77 (A): C 179.068 179.068 179.058 0.010 RESID 77 (A): CA 54.731 54.731 54.700 0.031 RESID 77 (A): CB 18.749 18.749 18.955 -0.206 RESID 77 (A): H 8.601 8.601 8.540 0.061 RESID 78 (D): N 118.882 118.882 118.831 0.051 RESID 78 (D): HA 4.513 4.513 4.469 0.044 RESID 78 (D): C 174.868 174.868 177.842 -2.974 RESID 78 (D): CA 56.278 56.278 55.967 0.311 RESID 78 (D): CB 40.908 40.908 40.617 0.291 RESID 78 (D): H 8.791 8.791 7.914 0.877 RESID 79 (A): N 121.027 121.027 122.996 -1.969 RESID 79 (A): HA 4.001 4.001 4.038 -0.037 RESID 79 (A): C 178.803 178.803 178.996 -0.193 RESID 79 (A): CA 54.391 54.391 54.907 -0.516 RESID 79 (A): CB 19.920 19.920 18.237 1.683 RESID 79 (A): H 8.287 8.287 7.931 0.356 RESID 80 (R): N 115.805 115.805 117.646 -1.841 RESID 80 (R): HA 3.924 3.924 4.127 -0.203 RESID 80 (R): C 178.254 178.254 178.142 0.112 RESID 80 (R): CA 59.229 59.229 58.205 1.024 RESID 80 (R): CB 30.257 30.257 29.199 1.058 RESID 80 (R): H 7.689 7.689 7.475 0.214 RESID 81 (R): N 117.554 117.554 119.686 -2.132 RESID 81 (R): HA 4.206 4.206 4.127 0.079 RESID 81 (R): C 177.214 177.214 177.119 0.095 RESID 81 (R): CA 57.693 57.693 58.119 -0.426 RESID 81 (R): CB 30.242 30.242 29.805 0.437 RESID 81 (R): H 7.782 7.782 8.346 -0.564 RESID 82 (A): N 121.590 121.590 120.693 0.897 RESID 82 (A): HA 4.279 4.279 4.173 0.106 RESID 82 (A): C 177.798 177.798 180.366 -2.568 RESID 82 (A): CA 53.255 53.255 54.503 -1.248 RESID 82 (A): CB 19.563 19.563 18.279 1.284 RESID 82 (A): H 7.875 7.875 7.375 0.500 RESID 83 (V): N 114.483 114.483 119.328 -4.845 RESID 83 (V): HA 4.141 4.141 3.822 0.319 RESID 83 (V): C 175.572 175.572 178.251 -2.679 RESID 83 (V): CA 62.041 62.041 65.247 -3.206 RESID 83 (V): CB 32.781 32.781 31.439 1.342 RESID 83 (V): H 7.503 7.503 7.624 -0.121 RESID 84 (A): N 125.870 125.870 120.532 5.338 RESID 84 (A): HA 4.321 4.321 3.707 0.614 RESID 84 (A): C 177.696 177.696 176.069 1.627 RESID 84 (A): CA 52.771 52.771 51.282 1.489 RESID 84 (A): CB 19.512 19.512 17.059 2.453 RESID 84 (A): H 7.876 7.876 7.952 -0.076 RESID 85 (S): N 114.965 114.965 113.984 0.981 RESID 85 (S): HA 4.396 4.396 4.225 0.171 RESID 85 (S): CA 58.393 58.393 58.694 -0.301 RESID 85 (S): CB 63.915 63.915 63.219 0.696 RESID 85 (S): H 8.521 8.521 7.387 1.134 RESID 86 (H): HA 4.666 4.666 4.878 -0.212 RESID 86 (H): C 174.868 174.868 174.018 0.850 RESID 86 (H): CA 56.321 56.321 54.618 1.703 RESID 86 (H): CB 30.312 30.312 27.279 3.033 RESID 87 (D): N 121.205 121.205 121.332 -0.127 RESID 87 (D): HA 4.603 4.603 4.801 -0.198 RESID 87 (D): C 175.917 175.917 175.808 0.109 RESID 87 (D): CA 54.577 54.577 53.596 0.981 RESID 87 (D): CB 41.256 41.256 40.925 0.331 RESID 87 (D): H 8.326 8.326 7.846 0.480 RESID 88 (E): N 121.167 121.167 124.331 -3.164 RESID 88 (E): HA 4.317 4.317 4.445 -0.128 RESID 88 (E): C 175.455 175.455 176.528 -1.073 RESID 88 (E): CA 56.372 56.372 57.516 -1.144 RESID 88 (E): CB 30.373 30.373 30.112 0.261 RESID 88 (E): H 8.352 8.352 8.800 -0.448 N HA C CA CB H RESID 6 (K): -2.054 -0.209 -0.617 1.358 0.482 0.299 RESID 7 (L): -3.625 0.007 -0.616 -0.131 0.670 -0.374 RESID 8 (V): -4.106 0.294 0.299 -0.952 2.506 -0.587 RESID 9 (L): -3.759 0.296 1.156 -0.120 0.219 -0.045 RESID 10 (D): -4.746 -0.033 -0.334 -0.612 -0.951 0.830 RESID 11 (L): -2.832 0.023 1.393 -0.861 -1.266 -0.731 RESID 12 (E): 3.581 0.202 0.996 0.258 -0.021 0.437 RESID 13 (R): -0.844 0.042 0.882 -0.751 -0.247 -1.066 RESID 14 (L): 0.029 -0.210 -1.508 -0.059 0.090 0.086 RESID 15 (A): -1.253 -0.087 0.305 0.124 -0.079 -0.330 RESID 16 (T): -3.497 0.122 -0.167 -0.450 0.597 0.004 RESID 17 (V): 2.070 -0.044 ----- 0.672 0.805 0.002 RESID 18 (P): ----- 0.056 0.921 0.456 0.380 ----- RESID 19 (A): -0.415 -0.052 0.455 0.739 0.248 0.302 RESID 20 (E): 0.971 0.101 -0.266 0.872 -0.555 0.698 RESID 21 (K): -0.477 0.270 -0.016 0.294 -0.112 -0.070 RESID 22 (A): -1.274 -0.198 -1.339 0.543 1.683 -0.183 RESID 23 (G): -1.808 ----- ----- 1.170 ----- 0.496 RESID 24 (P): ----- -0.210 1.260 0.765 0.074 ----- RESID 25 (L): -1.968 -0.321 -1.055 1.210 0.792 -0.277 RESID 26 (Q): 0.700 -0.170 0.973 0.792 -0.442 0.355 RESID 27 (R): -0.275 -0.005 0.462 1.414 0.872 0.865 RESID 28 (Y): 0.903 0.040 0.429 0.415 1.263 0.004 RESID 29 (A): -0.010 -0.208 -0.569 0.054 -0.047 0.378 RESID 30 (A): -2.712 0.233 1.197 -0.306 -0.085 -0.464 RESID 31 (T): -0.632 0.010 -0.064 -0.558 0.038 -0.024 RESID 32 (I): -1.439 0.226 0.879 -1.180 -0.680 0.006 RESID 33 (Q): 1.012 -0.237 -0.811 1.170 0.982 -0.193 RESID 34 (S): -2.775 0.146 0.596 -0.584 0.378 -0.289 RESID 35 (Q): 1.001 -0.022 0.008 0.416 0.555 0.424 RESID 36 (R): -4.574 0.263 -0.769 -1.193 0.482 -0.358 RESID 37 (G): 1.287 ----- -0.686 0.285 ----- 0.171 RESID 38 (D): -6.311 0.174 -0.067 -1.756 1.389 -0.320 RESID 39 (Y): -6.750 -0.023 1.950 0.793 0.108 0.096 RESID 40 (N): -4.406 0.008 -0.291 1.246 0.802 -0.135 RESID 41 (G): -0.685 ----- -0.753 1.042 ----- 0.053 RESID 42 (K): -1.194 0.042 0.526 0.486 0.887 0.707 RESID 43 (V): 0.438 0.337 1.058 -0.339 1.079 0.383 RESID 44 (L): -2.296 -0.124 0.169 0.077 2.178 -0.463 RESID 45 (S): 0.095 0.107 -0.135 0.555 0.906 0.295 RESID 46 (I): -3.452 0.158 -0.406 0.176 1.393 -0.557 RESID 47 (R): 1.165 -0.066 0.321 0.974 0.817 0.478 RESID 48 (Q): 2.527 -0.113 1.688 -0.214 -0.302 0.397 RESID 49 (D): -2.949 0.019 0.963 -0.126 -0.035 0.343 RESID 50 (D): -2.475 0.107 -0.857 1.140 0.727 -0.156 RESID 51 (L): -2.913 -0.041 -0.155 0.046 -0.587 -0.572 RESID 52 (R): -0.966 -0.080 0.462 1.507 0.323 -0.830 RESID 53 (T): 0.609 -0.047 0.050 -0.020 0.352 0.375 RESID 54 (L): 0.813 0.576 -0.461 -0.296 2.247 0.178 RESID 55 (A): 2.437 -0.031 -0.234 1.263 -0.777 0.162 RESID 56 (V): 0.016 0.240 2.339 0.863 -0.188 0.191 RESID 57 (I): 2.983 -0.008 0.283 1.024 0.492 0.199 RESID 58 (Y): 0.282 -0.398 -0.536 4.904 1.621 0.539 RESID 59 (D): 4.266 0.083 -0.082 -0.131 -0.007 0.434 RESID 60 (Q): -2.824 0.111 0.667 -0.629 0.968 0.232 RESID 61 (S): -3.009 0.264 ----- -1.183 -0.456 -0.017 RESID 62 (P): ----- -0.090 0.396 0.291 0.033 ----- RESID 63 (S): 1.493 0.628 -0.523 ----- -0.242 0.184 RESID 64 (V): 2.010 -0.486 0.208 0.921 0.970 0.002 RESID 65 (L): 0.664 -0.110 -0.068 -1.328 0.317 -0.416 RESID 66 (T): 0.082 -0.568 -1.256 1.875 -0.353 0.023 RESID 67 (E): -2.807 -0.007 0.359 -0.214 -0.239 -0.631 RESID 68 (Q): 2.073 0.184 -0.503 0.413 0.576 0.032 RESID 69 (L): -1.068 -0.429 1.093 0.864 -0.067 0.543 RESID 70 (I): 2.584 0.254 2.078 0.336 0.599 0.270 RESID 71 (S): 4.260 0.072 1.030 1.644 -0.173 0.482 RESID 72 (W): 1.013 0.106 0.477 -0.084 1.718 0.493 RESID 73 (G): -0.012 ----- -0.450 -0.982 ----- 0.684 RESID 74 (V): -2.951 0.059 -1.501 -0.270 -0.032 -0.656 RESID 75 (L): -2.028 -0.180 -0.621 -0.054 1.904 -0.576 RESID 76 (D): -0.298 0.052 -0.023 -0.064 0.099 -0.357 RESID 77 (A): -3.522 0.027 0.010 0.031 -0.206 0.061 RESID 78 (D): 0.051 0.044 -2.974 0.311 0.291 0.877 RESID 79 (A): -1.969 -0.037 -0.193 -0.516 1.683 0.356 RESID 80 (R): -1.841 -0.203 0.112 1.024 1.058 0.214 RESID 81 (R): -2.132 0.079 0.095 -0.426 0.437 -0.564 RESID 82 (A): 0.897 0.106 -2.568 -1.248 1.284 0.500 RESID 83 (V): -4.845 0.319 -2.679 -3.206 1.342 -0.121 RESID 84 (A): 5.338 0.614 1.627 1.489 2.453 -0.076 RESID 85 (S): 0.981 0.171 ----- -0.301 0.696 1.134 RESID 86 (H): ----- -0.212 0.850 1.703 3.033 ----- RESID 87 (D): -0.127 -0.198 0.109 0.981 0.331 0.480 RESID 88 (E): -3.164 -0.128 -1.073 -1.144 0.261 -0.448 DATA CS_STAT_INFO N RMS: 2.561 ppm Count: 79 Average Difference: 0.803 +/- 2.447 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 88 Average Difference: -0.067 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.980 ppm Count: 80 Average Difference: -0.053 +/- 0.985 ppm DATA CS_STAT_INFO CA RMS: 1.050 ppm Count: 83 Average Difference: -0.221 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 0.970 ppm Count: 80 Average Difference: -0.510 +/- 0.830 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 79 Average Difference: -0.062 +/- 0.444 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 5 (P): HA 4.401 4.401 4.429 -0.028 RESID 5 (P): C 176.334 176.334 175.817 0.517 RESID 5 (P): CA 62.783 62.783 62.769 0.014 RESID 5 (P): CB 32.354 32.354 32.037 0.317 RESID 6 (K): N 121.980 121.980 123.611 -1.631 RESID 6 (K): HA 4.374 4.374 4.605 -0.231 RESID 6 (K): C 175.715 175.715 176.141 -0.426 RESID 6 (K): CA 56.172 56.172 55.264 0.908 RESID 6 (K): CB 33.270 33.270 34.179 -0.909 RESID 6 (K): H 8.546 8.546 8.204 0.342 RESID 7 (L): N 125.018 125.018 127.432 -2.414 RESID 7 (L): HA 4.523 4.523 4.582 -0.059 RESID 7 (L): C 174.994 174.994 175.604 -0.610 RESID 7 (L): CA 54.050 54.050 54.076 -0.026 RESID 7 (L): CB 43.171 43.171 43.129 0.042 RESID 7 (L): H 8.620 8.620 9.217 -0.597 RESID 8 (V): N 121.522 121.522 124.385 -2.863 RESID 8 (V): HA 4.547 4.547 4.280 0.267 RESID 8 (V): C 175.042 175.042 175.528 -0.486 RESID 8 (V): CA 61.206 61.206 61.466 -0.260 RESID 8 (V): CB 34.596 34.596 31.516 3.080 RESID 8 (V): H 8.084 8.084 8.627 -0.543 RESID 9 (L): N 126.312 126.312 130.666 -4.354 RESID 9 (L): HA 4.940 4.940 4.582 0.358 RESID 9 (L): C 175.831 175.831 175.062 0.769 RESID 9 (L): CA 53.546 53.546 53.544 0.002 RESID 9 (L): CB 44.233 44.233 43.397 0.836 RESID 9 (L): H 9.137 9.137 9.086 0.051 RESID 10 (D): N 123.236 123.236 128.087 -4.851 RESID 10 (D): HA 4.848 4.848 4.808 0.040 RESID 10 (D): C 176.685 176.685 176.712 -0.027 RESID 10 (D): CA 53.593 53.593 54.440 -0.847 RESID 10 (D): CB 40.820 40.820 41.459 -0.639 RESID 10 (D): H 9.002 9.002 8.751 0.251 RESID 11 (L): N 124.059 124.059 126.531 -2.472 RESID 11 (L): HA 4.066 4.066 4.144 -0.078 RESID 11 (L): C 180.169 180.169 178.836 1.333 RESID 11 (L): CA 57.013 57.013 57.297 -0.284 RESID 11 (L): CB 40.850 40.850 42.119 -1.269 RESID 11 (L): H 8.273 8.273 8.983 -0.710 RESID 12 (E): N 121.967 121.967 119.885 2.082 RESID 12 (E): HA 4.174 4.174 4.028 0.146 RESID 12 (E): C 179.719 179.719 178.985 0.734 RESID 12 (E): CA 59.628 59.628 59.212 0.416 RESID 12 (E): CB 29.560 29.560 29.331 0.229 RESID 12 (E): H 8.273 8.273 7.754 0.519 RESID 13 (R): N 119.595 119.595 117.615 1.980 RESID 13 (R): HA 4.172 4.172 4.199 -0.027 RESID 13 (R): C 179.909 179.909 179.382 0.527 RESID 13 (R): CA 57.311 57.311 56.795 0.516 RESID 13 (R): CB 29.555 29.555 29.770 -0.215 RESID 13 (R): H 8.081 8.081 9.157 -1.076 RESID 14 (L): N 120.325 120.325 121.448 -1.123 RESID 14 (L): HA 3.947 3.947 4.200 -0.253 RESID 14 (L): C 177.166 177.166 178.613 -1.447 RESID 14 (L): CA 57.574 57.574 57.533 0.041 RESID 14 (L): CB 41.798 41.798 41.018 0.780 RESID 14 (L): H 8.205 8.205 8.099 0.106 RESID 15 (A): N 117.835 117.835 119.582 -1.747 RESID 15 (A): HA 4.125 4.125 4.160 -0.035 RESID 15 (A): C 178.500 178.500 178.077 0.423 RESID 15 (A): CA 54.320 54.320 54.048 0.272 RESID 15 (A): CB 18.712 18.712 18.858 -0.146 RESID 15 (A): H 7.265 7.265 7.706 -0.441 RESID 16 (T): N 105.967 105.967 112.400 -6.433 RESID 16 (T): HA 4.378 4.378 4.260 0.118 RESID 16 (T): C 174.639 174.639 174.326 0.313 RESID 16 (T): CA 61.642 61.642 62.638 -0.996 RESID 16 (T): CB 69.957 69.957 69.111 0.846 RESID 16 (T): H 7.530 7.530 7.471 0.059 RESID 17 (V): N 126.962 126.962 123.533 3.429 RESID 17 (V): HA 3.985 3.985 4.179 -0.194 RESID 17 (V): CA 60.535 60.535 59.506 1.029 RESID 17 (V): CB 32.388 32.388 31.801 0.587 RESID 17 (V): H 7.208 7.208 7.244 -0.036 RESID 18 (P): HA 4.268 4.268 4.228 0.040 RESID 18 (P): C 178.094 178.094 177.559 0.535 RESID 18 (P): CA 63.848 63.848 63.552 0.296 RESID 18 (P): CB 32.711 32.711 31.843 0.868 RESID 19 (A): N 128.383 128.383 128.661 -0.278 RESID 19 (A): HA 3.944 3.944 3.921 0.023 RESID 19 (A): C 180.008 180.008 179.788 0.220 RESID 19 (A): CA 55.317 55.317 54.588 0.729 RESID 19 (A): CB 18.914 18.914 18.581 0.333 RESID 19 (A): H 8.872 8.872 8.687 0.185 RESID 20 (E): N 118.522 118.522 118.713 -0.191 RESID 20 (E): HA 4.114 4.114 4.032 0.082 RESID 20 (E): C 177.573 177.573 177.748 -0.175 RESID 20 (E): CA 59.636 59.636 59.015 0.621 RESID 20 (E): CB 28.838 28.838 29.176 -0.338 RESID 20 (E): H 9.459 9.459 8.796 0.663 RESID 21 (K): N 115.147 115.147 115.133 0.014 RESID 21 (K): HA 4.652 4.652 4.332 0.320 RESID 21 (K): C 177.045 177.045 176.651 0.394 RESID 21 (K): CA 56.987 56.987 56.476 0.511 RESID 21 (K): CB 33.952 33.952 33.990 -0.038 RESID 21 (K): H 7.441 7.441 7.632 -0.191 RESID 22 (A): N 119.898 119.898 120.633 -0.735 RESID 22 (A): HA 4.144 4.144 4.535 -0.391 RESID 22 (A): C 177.520 177.520 178.063 -0.543 RESID 22 (A): CA 53.181 53.181 51.598 1.583 RESID 22 (A): CB 20.231 20.231 19.356 0.875 RESID 22 (A): H 8.096 8.096 8.064 0.032 RESID 23 (G): N 107.148 107.148 109.080 -1.932 RESID 23 (G): CA 49.012 49.012 47.916 1.096 RESID 23 (G): H 8.484 8.484 8.191 0.293 RESID 24 (P): HA 4.174 4.174 4.351 -0.177 RESID 24 (P): C 179.318 179.318 178.282 1.036 RESID 24 (P): CA 65.953 65.953 65.276 0.677 RESID 24 (P): CB 31.371 31.371 31.361 0.010 RESID 25 (L): N 118.416 118.416 119.790 -1.374 RESID 25 (L): HA 4.356 4.356 4.352 0.004 RESID 25 (L): C 177.871 177.871 179.003 -1.132 RESID 25 (L): CA 57.935 57.935 57.361 0.574 RESID 25 (L): CB 42.350 42.350 41.678 0.672 RESID 25 (L): H 7.394 7.394 7.907 -0.513 RESID 26 (Q): N 119.819 119.819 118.463 1.356 RESID 26 (Q): HA 3.894 3.894 3.985 -0.091 RESID 26 (Q): C 179.865 179.865 178.679 1.186 RESID 26 (Q): CA 59.771 59.771 59.516 0.256 RESID 26 (Q): CB 27.554 27.554 28.417 -0.863 RESID 26 (Q): H 8.885 8.885 8.270 0.615 RESID 27 (R): N 119.761 119.761 120.128 -0.367 RESID 27 (R): HA 4.141 4.141 4.161 -0.020 RESID 27 (R): C 178.950 178.950 178.609 0.341 RESID 27 (R): CA 59.636 59.636 58.416 1.220 RESID 27 (R): CB 30.416 30.416 29.676 0.740 RESID 27 (R): H 8.694 8.694 7.613 1.081 RESID 28 (Y): N 122.540 122.540 121.822 0.718 RESID 28 (Y): HA 4.171 4.171 4.115 0.056 RESID 28 (Y): C 177.843 177.843 176.935 0.908 RESID 28 (Y): CA 62.278 62.278 61.880 0.398 RESID 28 (Y): CB 39.713 39.713 38.404 1.310 RESID 28 (Y): H 8.211 8.211 8.714 -0.503 RESID 29 (A): N 120.477 120.477 121.236 -0.759 RESID 29 (A): HA 3.762 3.762 3.798 -0.036 RESID 29 (A): C 178.739 178.739 178.898 -0.159 RESID 29 (A): CA 55.185 55.185 55.225 -0.040 RESID 29 (A): CB 17.929 17.929 18.112 -0.183 RESID 29 (A): H 9.065 9.065 8.683 0.382 RESID 30 (A): N 118.596 118.596 120.729 -2.133 RESID 30 (A): HA 4.287 4.287 4.351 -0.064 RESID 30 (A): C 180.895 180.895 179.622 1.273 RESID 30 (A): CA 55.076 55.076 54.708 0.368 RESID 30 (A): CB 18.086 18.086 18.279 -0.193 RESID 30 (A): H 7.741 7.741 8.053 -0.312 RESID 31 (T): N 116.024 116.024 115.987 0.037 RESID 31 (T): HA 3.995 3.995 4.027 -0.032 RESID 31 (T): C 176.687 176.687 176.474 0.213 RESID 31 (T): CA 66.452 66.452 66.528 -0.076 RESID 31 (T): CB 68.867 68.867 68.541 0.326 RESID 31 (T): H 7.914 7.914 7.701 0.213 RESID 32 (I): N 121.094 121.094 121.586 -0.492 RESID 32 (I): HA 3.815 3.815 3.518 0.297 RESID 32 (I): C 178.583 178.583 177.912 0.671 RESID 32 (I): CA 64.153 64.153 63.267 0.886 RESID 32 (I): CB 36.940 36.940 36.009 0.931 RESID 32 (I): H 7.846 7.846 8.401 -0.555 RESID 33 (Q): N 119.832 119.832 119.708 0.124 RESID 33 (Q): HA 3.839 3.839 4.009 -0.170 RESID 33 (Q): C 178.264 178.264 179.064 -0.800 RESID 33 (Q): CA 59.858 59.858 59.178 0.680 RESID 33 (Q): CB 29.365 29.365 28.545 0.820 RESID 33 (Q): H 8.374 8.374 8.291 0.083 RESID 34 (S): N 112.726 112.726 114.647 -1.921 RESID 34 (S): HA 4.333 4.333 4.205 0.128 RESID 34 (S): C 176.817 176.817 176.764 0.053 RESID 34 (S): CA 60.915 60.915 61.227 -0.312 RESID 34 (S): CB 63.235 63.235 62.577 0.659 RESID 34 (S): H 7.816 7.816 7.674 0.142 RESID 35 (Q): N 120.724 120.724 120.097 0.627 RESID 35 (Q): HA 4.194 4.194 4.122 0.072 RESID 35 (Q): C 177.930 177.930 178.084 -0.154 RESID 35 (Q): CA 58.109 58.109 57.874 0.235 RESID 35 (Q): CB 29.188 29.188 28.666 0.522 RESID 35 (Q): H 8.034 8.034 7.761 0.273 RESID 36 (R): N 116.267 116.267 117.310 -1.043 RESID 36 (R): HA 4.398 4.398 4.350 0.048 RESID 36 (R): C 177.013 177.013 177.526 -0.513 RESID 36 (R): CA 56.424 56.424 55.847 0.577 RESID 36 (R): CB 31.418 31.418 30.730 0.688 RESID 36 (R): H 8.091 8.091 8.154 -0.063 RESID 37 (G): N 109.299 109.299 107.587 1.712 RESID 37 (G): C 173.661 173.661 173.855 -0.194 RESID 37 (G): CA 46.270 46.270 45.352 0.918 RESID 37 (G): H 7.972 7.972 8.045 -0.073 RESID 38 (D): N 119.246 119.246 121.072 -1.826 RESID 38 (D): HA 4.715 4.715 4.928 -0.213 RESID 38 (D): C 175.405 175.405 174.641 0.764 RESID 38 (D): CA 53.171 53.171 53.485 -0.314 RESID 38 (D): CB 41.640 41.640 42.719 -1.079 RESID 38 (D): H 7.838 7.838 7.758 0.080 RESID 39 (Y): N 121.210 121.210 120.982 0.228 RESID 39 (Y): HA 4.527 4.527 4.832 -0.305 RESID 39 (Y): C 176.937 176.937 173.076 3.861 RESID 39 (Y): CA 58.128 58.128 56.900 1.228 RESID 39 (Y): CB 38.588 38.588 40.245 -1.657 RESID 39 (Y): H 8.202 8.202 8.036 0.166 RESID 40 (N): N 120.622 120.622 119.067 1.555 RESID 40 (N): HA 4.619 4.619 4.750 -0.131 RESID 40 (N): C 175.853 175.853 174.245 1.608 RESID 40 (N): CA 54.383 54.383 52.831 1.552 RESID 40 (N): CB 39.506 39.506 40.693 -1.187 RESID 40 (N): H 8.393 8.393 8.780 -0.387 RESID 41 (G): N 107.971 107.971 110.985 -3.014 RESID 41 (G): C 173.926 173.926 174.242 -0.316 RESID 41 (G): CA 45.930 45.930 45.841 0.089 RESID 41 (G): H 8.103 8.103 8.807 -0.704 RESID 42 (K): N 119.472 119.472 118.270 1.202 RESID 42 (K): HA 4.489 4.489 4.390 0.099 RESID 42 (K): C 176.201 176.201 175.605 0.596 RESID 42 (K): CA 57.709 57.709 57.713 -0.004 RESID 42 (K): CB 34.345 34.345 34.337 0.009 RESID 42 (K): H 8.652 8.652 8.118 0.534 RESID 43 (V): N 112.852 112.852 113.886 -1.034 RESID 43 (V): HA 5.330 5.330 5.166 0.164 RESID 43 (V): C 174.906 174.906 174.641 0.265 RESID 43 (V): CA 59.264 59.264 59.764 -0.500 RESID 43 (V): CB 35.953 35.953 35.834 0.119 RESID 43 (V): H 7.840 7.840 8.435 -0.595 RESID 44 (L): N 123.642 123.642 122.598 1.044 RESID 44 (L): HA 4.789 4.789 4.855 -0.066 RESID 44 (L): C 175.260 175.260 175.449 -0.189 RESID 44 (L): CA 53.876 53.876 54.084 -0.208 RESID 44 (L): CB 47.498 47.498 46.105 1.393 RESID 44 (L): H 8.610 8.610 9.101 -0.491 RESID 45 (S): N 124.267 124.267 124.147 0.120 RESID 45 (S): HA 5.052 5.052 5.176 -0.124 RESID 45 (S): C 174.246 174.246 174.632 -0.386 RESID 45 (S): CA 58.852 58.852 57.910 0.942 RESID 45 (S): CB 63.509 63.509 62.530 0.979 RESID 45 (S): H 9.111 9.111 8.693 0.418 RESID 46 (I): N 118.924 118.924 121.190 -2.266 RESID 46 (I): HA 4.780 4.780 4.667 0.113 RESID 46 (I): C 174.199 174.199 174.613 -0.414 RESID 46 (I): CA 59.602 59.602 58.864 0.738 RESID 46 (I): CB 41.595 41.595 40.563 1.032 RESID 46 (I): H 8.542 8.542 8.759 -0.217 RESID 47 (R): N 119.572 119.572 119.165 0.407 RESID 47 (R): HA 4.865 4.865 4.860 0.005 RESID 47 (R): C 178.511 178.511 177.867 0.644 RESID 47 (R): CA 54.508 54.508 54.657 -0.149 RESID 47 (R): CB 33.318 33.318 33.227 0.091 RESID 47 (R): H 9.488 9.488 8.413 1.075 RESID 48 (Q): N 122.809 122.809 119.366 3.443 RESID 48 (Q): HA 3.818 3.818 3.963 -0.145 RESID 48 (Q): C 178.972 178.972 177.707 1.265 RESID 48 (Q): CA 60.527 60.527 60.041 0.486 RESID 48 (Q): CB 28.284 28.284 28.525 -0.241 RESID 48 (Q): H 9.350 9.350 9.143 0.207 RESID 49 (D): N 115.682 115.682 116.166 -0.484 RESID 49 (D): HA 4.360 4.360 4.351 0.009 RESID 49 (D): C 178.758 178.758 177.193 1.565 RESID 49 (D): CA 57.357 57.357 56.461 0.896 RESID 49 (D): CB 40.483 40.483 40.267 0.216 RESID 49 (D): H 8.855 8.855 8.553 0.302 RESID 50 (D): N 117.926 117.926 119.204 -1.278 RESID 50 (D): HA 4.612 4.612 4.601 0.011 RESID 50 (D): C 177.865 177.865 178.459 -0.594 RESID 50 (D): CA 58.075 58.075 56.196 1.879 RESID 50 (D): CB 41.639 41.639 41.786 -0.147 RESID 50 (D): H 7.519 7.519 7.508 0.011 RESID 51 (L): N 118.893 118.893 122.238 -3.345 RESID 51 (L): HA 3.912 3.912 3.987 -0.075 RESID 51 (L): C 178.254 178.254 178.216 0.038 RESID 51 (L): CA 58.129 58.129 57.808 0.321 RESID 51 (L): CB 41.397 41.397 42.016 -0.619 RESID 51 (L): H 7.444 7.444 8.352 -0.908 RESID 52 (R): N 117.366 117.366 117.261 0.105 RESID 52 (R): HA 3.910 3.910 3.913 -0.003 RESID 52 (R): C 178.886 178.886 178.437 0.449 RESID 52 (R): CA 60.285 60.285 59.666 0.619 RESID 52 (R): CB 29.818 29.818 30.031 -0.213 RESID 52 (R): H 7.757 7.757 7.990 -0.233 RESID 53 (T): N 118.266 118.266 116.805 1.461 RESID 53 (T): HA 3.924 3.924 4.034 -0.110 RESID 53 (T): C 176.626 176.626 175.954 0.672 RESID 53 (T): CA 67.001 67.001 66.777 0.224 RESID 53 (T): CB 68.759 68.759 68.430 0.329 RESID 53 (T): H 7.973 7.973 8.004 -0.031 RESID 54 (L): N 122.030 122.030 120.839 1.191 RESID 54 (L): HA 3.809 3.809 3.359 0.450 RESID 54 (L): C 177.755 177.755 177.809 -0.054 RESID 54 (L): CA 57.823 57.823 57.341 0.482 RESID 54 (L): CB 43.089 43.089 40.930 2.159 RESID 54 (L): H 8.355 8.355 7.191 1.164 RESID 55 (A): N 122.634 122.634 121.077 1.557 RESID 55 (A): HA 3.892 3.892 3.952 -0.060 RESID 55 (A): C 179.192 179.192 179.233 -0.041 RESID 55 (A): CA 56.505 56.505 55.242 1.263 RESID 55 (A): CB 17.164 17.164 17.950 -0.786 RESID 55 (A): H 8.195 8.195 7.503 0.692 RESID 56 (V): N 118.079 118.079 117.337 0.742 RESID 56 (V): HA 3.861 3.861 3.649 0.212 RESID 56 (V): C 180.389 180.389 177.906 2.483 RESID 56 (V): CA 66.587 66.587 65.478 1.109 RESID 56 (V): CB 31.693 31.693 31.797 -0.104 RESID 56 (V): H 7.402 7.402 7.066 0.336 RESID 57 (I): N 122.536 122.536 119.398 3.138 RESID 57 (I): HA 3.604 3.604 3.657 -0.053 RESID 57 (I): C 177.942 177.942 177.483 0.459 RESID 57 (I): CA 65.843 65.843 64.280 1.563 RESID 57 (I): CB 38.386 38.386 37.909 0.477 RESID 57 (I): H 7.893 7.893 7.277 0.616 RESID 58 (Y): N 117.060 117.060 116.917 0.143 RESID 58 (Y): HA 4.131 4.131 4.501 -0.370 RESID 58 (Y): C 174.728 174.728 175.455 -0.727 RESID 58 (Y): CA 60.764 60.764 56.862 3.902 RESID 58 (Y): CB 39.027 39.027 37.805 1.222 RESID 58 (Y): H 8.319 8.319 7.795 0.524 RESID 59 (D): N 122.545 122.545 114.448 8.097 RESID 59 (D): HA 4.350 4.350 4.247 0.103 RESID 59 (D): C 174.853 174.853 175.437 -0.584 RESID 59 (D): CA 55.113 55.113 55.507 -0.394 RESID 59 (D): CB 39.812 39.812 38.633 1.179 RESID 59 (D): H 8.177 8.177 8.026 0.151 RESID 60 (Q): N 116.007 116.007 117.929 -1.922 RESID 60 (Q): HA 4.730 4.730 4.626 0.104 RESID 60 (Q): C 174.853 174.853 174.113 0.740 RESID 60 (Q): CA 53.513 53.513 53.866 -0.353 RESID 60 (Q): CB 34.384 34.384 31.719 2.665 RESID 60 (Q): H 8.424 8.424 8.002 0.422 RESID 61 (S): N 116.009 116.009 115.376 0.633 RESID 61 (S): HA 4.783 4.783 4.734 0.049 RESID 61 (S): CA 56.443 56.443 55.053 1.390 RESID 61 (S): CB 62.811 62.811 64.158 -1.347 RESID 61 (S): H 8.424 8.424 8.427 -0.003 RESID 62 (P): HA 4.036 4.036 4.142 -0.106 RESID 62 (P): C 179.161 179.161 178.173 0.988 RESID 62 (P): CA 66.496 66.496 65.338 1.158 RESID 62 (P): CB 31.780 31.780 31.717 0.063 RESID 63 (S): N 114.103 114.103 113.514 0.589 RESID 63 (S): HA 4.838 4.838 4.115 0.723 RESID 63 (S): C 176.141 176.141 176.351 -0.210 RESID 63 (S): CB 62.293 62.293 62.581 -0.288 RESID 63 (S): H 8.596 8.596 7.691 0.905 RESID 64 (V): N 125.461 125.461 123.430 2.031 RESID 64 (V): HA 3.561 3.561 4.158 -0.597 RESID 64 (V): C 178.754 178.754 177.648 1.106 RESID 64 (V): CA 66.432 66.432 64.087 2.345 RESID 64 (V): CB 32.017 32.017 31.672 0.345 RESID 64 (V): H 7.381 7.381 7.521 -0.141 RESID 65 (L): N 121.843 121.843 121.765 0.078 RESID 65 (L): HA 3.899 3.899 4.110 -0.211 RESID 65 (L): C 178.836 178.836 178.736 0.100 RESID 65 (L): CA 57.312 57.312 57.936 -0.624 RESID 65 (L): CB 41.255 41.255 40.965 0.290 RESID 65 (L): H 8.437 8.437 8.223 0.214 RESID 66 (T): N 115.794 115.794 114.850 0.944 RESID 66 (T): HA 3.321 3.321 3.854 -0.533 RESID 66 (T): C 175.591 175.591 176.562 -0.971 RESID 66 (T): CA 69.056 69.056 67.126 1.930 RESID 66 (T): CB 67.992 67.992 68.600 -0.608 RESID 66 (T): H 8.079 8.079 8.134 -0.055 RESID 67 (E): N 118.543 118.543 121.202 -2.659 RESID 67 (E): HA 3.841 3.841 3.865 -0.024 RESID 67 (E): C 179.342 179.342 178.766 0.576 RESID 67 (E): CA 59.225 59.225 59.424 -0.199 RESID 67 (E): CB 28.921 28.921 29.132 -0.211 RESID 67 (E): H 7.594 7.594 7.468 0.126 RESID 68 (Q): N 120.882 120.882 118.834 2.048 RESID 68 (Q): HA 3.700 3.700 3.425 0.275 RESID 68 (Q): C 177.403 177.403 177.882 -0.479 RESID 68 (Q): CA 58.394 58.394 58.014 0.380 RESID 68 (Q): CB 28.374 28.374 27.661 0.713 RESID 68 (Q): H 7.847 7.847 7.873 -0.026 RESID 69 (L): N 118.421 118.421 118.820 -0.399 RESID 69 (L): HA 3.473 3.473 3.945 -0.472 RESID 69 (L): C 180.177 180.177 179.124 1.053 RESID 69 (L): CA 58.413 58.413 57.304 1.109 RESID 69 (L): CB 40.971 40.971 40.697 0.274 RESID 69 (L): H 7.986 7.986 7.135 0.851 RESID 70 (I): N 121.346 121.346 120.025 1.321 RESID 70 (I): HA 4.160 4.160 4.013 0.147 RESID 70 (I): C 180.910 180.910 178.657 2.253 RESID 70 (I): CA 65.050 65.050 64.812 0.238 RESID 70 (I): CB 38.345 38.345 37.987 0.358 RESID 70 (I): H 8.262 8.262 7.605 0.657 RESID 71 (S): N 120.236 120.236 114.991 5.245 RESID 71 (S): HA 4.273 4.273 4.228 0.045 RESID 71 (S): C 177.045 177.045 176.363 0.682 RESID 71 (S): CA 62.544 62.544 60.952 1.592 RESID 71 (S): CB 62.839 62.839 62.785 0.054 RESID 71 (S): H 8.388 8.388 8.131 0.257 RESID 72 (W): N 119.364 119.364 120.447 -1.083 RESID 72 (W): HA 4.926 4.926 4.724 0.202 RESID 72 (W): C 176.839 176.839 176.932 -0.093 RESID 72 (W): CA 55.764 55.764 57.560 -1.796 RESID 72 (W): CB 31.264 31.264 28.815 2.449 RESID 72 (W): H 8.066 8.066 7.834 0.232 RESID 73 (G): N 106.514 106.514 106.614 -0.100 RESID 73 (G): C 174.697 174.697 174.118 0.579 RESID 73 (G): CA 45.403 45.403 45.563 -0.160 RESID 73 (G): H 8.242 8.242 7.582 0.660 RESID 74 (V): N 114.793 114.793 117.117 -2.324 RESID 74 (V): HA 4.197 4.197 4.291 -0.094 RESID 74 (V): C 174.015 174.015 175.253 -1.238 RESID 74 (V): CA 63.113 63.113 63.495 -0.382 RESID 74 (V): CB 32.849 32.849 33.103 -0.254 RESID 74 (V): H 7.834 7.834 8.379 -0.545 RESID 75 (L): N 118.357 118.357 120.297 -1.940 RESID 75 (L): HA 4.911 4.911 4.801 0.110 RESID 75 (L): C 175.022 175.022 175.538 -0.516 RESID 75 (L): CA 52.632 52.632 53.248 -0.616 RESID 75 (L): CB 47.158 47.158 45.292 1.866 RESID 75 (L): H 6.898 6.898 7.619 -0.721 RESID 76 (D): N 122.400 122.400 123.004 -0.604 RESID 76 (D): HA 4.603 4.603 4.633 -0.030 RESID 76 (D): C 176.384 176.384 177.049 -0.665 RESID 76 (D): CA 54.383 54.383 53.952 0.431 RESID 76 (D): CB 43.227 43.227 43.190 0.037 RESID 76 (D): H 8.412 8.412 8.578 -0.166 RESID 77 (A): N 123.828 123.828 128.021 -4.193 RESID 77 (A): HA 4.054 4.054 4.004 0.050 RESID 77 (A): C 179.068 179.068 179.187 -0.119 RESID 77 (A): CA 54.731 54.731 55.031 -0.299 RESID 77 (A): CB 18.749 18.749 18.799 -0.050 RESID 77 (A): H 8.601 8.601 8.585 0.016 RESID 78 (D): N 118.882 118.882 118.576 0.306 RESID 78 (D): HA 4.513 4.513 4.391 0.122 RESID 78 (D): C 174.868 174.868 177.922 -3.054 RESID 78 (D): CA 56.278 56.278 56.451 -0.173 RESID 78 (D): CB 40.908 40.908 40.660 0.248 RESID 78 (D): H 8.791 8.791 8.107 0.684 RESID 79 (A): N 121.027 121.027 122.785 -1.758 RESID 79 (A): HA 4.001 4.001 3.960 0.041 RESID 79 (A): C 178.803 178.803 179.239 -0.436 RESID 79 (A): CA 54.391 54.391 54.694 -0.303 RESID 79 (A): CB 19.920 19.920 18.468 1.452 RESID 79 (A): H 8.287 8.287 7.523 0.764 RESID 80 (R): N 115.805 115.805 117.241 -1.436 RESID 80 (R): HA 3.924 3.924 3.909 0.015 RESID 80 (R): C 178.254 178.254 178.288 -0.034 RESID 80 (R): CA 59.229 59.229 58.602 0.626 RESID 80 (R): CB 30.257 30.257 29.577 0.680 RESID 80 (R): H 7.689 7.689 7.868 -0.179 RESID 81 (R): N 117.554 117.554 120.714 -3.160 RESID 81 (R): HA 4.206 4.206 4.004 0.202 RESID 81 (R): C 177.214 177.214 178.391 -1.177 RESID 81 (R): CA 57.693 57.693 58.572 -0.879 RESID 81 (R): CB 30.242 30.242 29.759 0.484 RESID 81 (R): H 7.782 7.782 8.269 -0.487 RESID 82 (A): N 121.590 121.590 120.324 1.266 RESID 82 (A): HA 4.279 4.279 4.176 0.103 RESID 82 (A): C 177.798 177.798 178.119 -0.321 RESID 82 (A): CA 53.255 53.255 54.615 -1.360 RESID 82 (A): CB 19.563 19.563 19.147 0.416 RESID 82 (A): H 7.875 7.875 7.843 0.032 RESID 83 (V): N 114.483 114.483 115.842 -1.359 RESID 83 (V): HA 4.141 4.141 4.231 -0.090 RESID 83 (V): C 175.572 175.572 174.235 1.337 RESID 83 (V): CA 62.041 62.041 60.878 1.163 RESID 83 (V): CB 32.781 32.781 32.874 -0.093 RESID 83 (V): H 7.503 7.503 7.431 0.072 RESID 84 (A): N 125.870 125.870 123.893 1.977 RESID 84 (A): HA 4.321 4.321 4.279 0.042 RESID 84 (A): C 177.696 177.696 177.142 0.554 RESID 84 (A): CA 52.771 52.771 53.275 -0.504 RESID 84 (A): CB 19.512 19.512 18.674 0.838 RESID 84 (A): H 7.876 7.876 7.264 0.612 RESID 85 (S): N 114.965 114.965 118.247 -3.282 RESID 85 (S): HA 4.396 4.396 4.558 -0.162 RESID 85 (S): CA 58.393 58.393 57.896 0.497 RESID 85 (S): CB 63.915 63.915 64.868 -0.953 RESID 85 (S): H 8.521 8.521 8.076 0.445 RESID 86 (H): HA 4.666 4.666 4.277 0.389 RESID 86 (H): C 174.868 174.868 173.268 1.600 RESID 86 (H): CA 56.321 56.321 56.244 0.077 RESID 86 (H): CB 30.312 30.312 30.310 0.002 RESID 87 (D): N 121.205 121.205 125.980 -4.775 RESID 87 (D): HA 4.603 4.603 4.661 -0.058 RESID 87 (D): C 175.917 175.917 175.492 0.425 RESID 87 (D): CA 54.577 54.577 53.751 0.826 RESID 87 (D): CB 41.256 41.256 42.846 -1.590 RESID 87 (D): H 8.326 8.326 8.137 0.189 RESID 88 (E): N 121.167 121.167 121.197 -0.030 RESID 88 (E): HA 4.317 4.317 4.092 0.225 RESID 88 (E): C 175.455 175.455 176.683 -1.228 RESID 88 (E): CA 56.372 56.372 56.718 -0.346 RESID 88 (E): CB 30.373 30.373 29.177 1.196 RESID 88 (E): H 8.352 8.352 8.532 -0.180 N HA C CA CB H RESID 6 (K): -1.631 -0.231 -0.426 0.908 -0.909 0.342 RESID 7 (L): -2.414 -0.059 -0.610 -0.026 0.042 -0.597 RESID 8 (V): -2.863 0.267 -0.486 -0.260 3.080 -0.543 RESID 9 (L): -4.354 0.358 0.769 0.002 0.836 0.051 RESID 10 (D): -4.851 0.040 -0.027 -0.847 -0.639 0.251 RESID 11 (L): -2.472 -0.078 1.333 -0.284 -1.269 -0.710 RESID 12 (E): 2.082 0.146 0.734 0.416 0.229 0.519 RESID 13 (R): 1.980 -0.027 0.527 0.516 -0.215 -1.076 RESID 14 (L): -1.123 -0.253 -1.447 0.041 0.780 0.106 RESID 15 (A): -1.747 -0.035 0.423 0.272 -0.146 -0.441 RESID 16 (T): -6.433 0.118 0.313 -0.996 0.846 0.059 RESID 17 (V): 3.429 -0.194 ----- 1.029 0.587 -0.036 RESID 18 (P): ----- 0.040 0.535 0.296 0.868 ----- RESID 19 (A): -0.278 0.023 0.220 0.729 0.333 0.185 RESID 20 (E): -0.191 0.082 -0.175 0.621 -0.338 0.663 RESID 21 (K): 0.014 0.320 0.394 0.511 -0.038 -0.191 RESID 22 (A): -0.735 -0.391 -0.543 1.583 0.875 0.032 RESID 23 (G): -1.932 ----- ----- 1.096 ----- 0.293 RESID 24 (P): ----- -0.177 1.036 0.677 0.010 ----- RESID 25 (L): -1.374 0.004 -1.132 0.574 0.672 -0.513 RESID 26 (Q): 1.356 -0.091 1.186 0.256 -0.863 0.615 RESID 27 (R): -0.367 -0.020 0.341 1.220 0.740 1.081 RESID 28 (Y): 0.718 0.056 0.908 0.398 1.310 -0.503 RESID 29 (A): -0.759 -0.036 -0.159 -0.040 -0.183 0.382 RESID 30 (A): -2.133 -0.064 1.273 0.368 -0.193 -0.312 RESID 31 (T): 0.037 -0.032 0.213 -0.076 0.326 0.213 RESID 32 (I): -0.492 0.297 0.671 0.886 0.931 -0.555 RESID 33 (Q): 0.124 -0.170 -0.800 0.680 0.820 0.083 RESID 34 (S): -1.921 0.128 0.053 -0.312 0.659 0.142 RESID 35 (Q): 0.627 0.072 -0.154 0.235 0.522 0.273 RESID 36 (R): -1.043 0.048 -0.513 0.577 0.688 -0.063 RESID 37 (G): 1.712 ----- -0.194 0.918 ----- -0.073 RESID 38 (D): -1.826 -0.213 0.764 -0.314 -1.079 0.080 RESID 39 (Y): 0.228 -0.305 3.861 1.228 -1.657 0.166 RESID 40 (N): 1.555 -0.131 1.608 1.552 -1.187 -0.387 RESID 41 (G): -3.014 ----- -0.316 0.089 ----- -0.704 RESID 42 (K): 1.202 0.099 0.596 -0.004 0.009 0.534 RESID 43 (V): -1.034 0.164 0.265 -0.500 0.119 -0.595 RESID 44 (L): 1.044 -0.066 -0.189 -0.208 1.393 -0.491 RESID 45 (S): 0.120 -0.124 -0.386 0.942 0.979 0.418 RESID 46 (I): -2.266 0.113 -0.414 0.738 1.032 -0.217 RESID 47 (R): 0.407 0.005 0.644 -0.149 0.091 1.075 RESID 48 (Q): 3.443 -0.145 1.265 0.486 -0.241 0.207 RESID 49 (D): -0.484 0.009 1.565 0.896 0.216 0.302 RESID 50 (D): -1.278 0.011 -0.594 1.879 -0.147 0.011 RESID 51 (L): -3.345 -0.075 0.038 0.321 -0.619 -0.908 RESID 52 (R): 0.105 -0.003 0.449 0.619 -0.213 -0.233 RESID 53 (T): 1.461 -0.110 0.672 0.224 0.329 -0.031 RESID 54 (L): 1.191 0.450 -0.054 0.482 2.159 1.164 RESID 55 (A): 1.557 -0.060 -0.041 1.263 -0.786 0.692 RESID 56 (V): 0.742 0.212 2.483 1.109 -0.104 0.336 RESID 57 (I): 3.138 -0.053 0.459 1.563 0.477 0.616 RESID 58 (Y): 0.143 -0.370 -0.727 3.902 1.222 0.524 RESID 59 (D): 8.097 0.103 -0.584 -0.394 1.179 0.151 RESID 60 (Q): -1.922 0.104 0.740 -0.353 2.665 0.422 RESID 61 (S): 0.633 0.049 ----- 1.390 -1.347 -0.003 RESID 62 (P): ----- -0.106 0.988 1.158 0.063 ----- RESID 63 (S): 0.589 0.723 -0.210 ----- -0.288 0.905 RESID 64 (V): 2.031 -0.597 1.106 2.345 0.345 -0.141 RESID 65 (L): 0.078 -0.211 0.100 -0.624 0.290 0.214 RESID 66 (T): 0.944 -0.533 -0.971 1.930 -0.608 -0.055 RESID 67 (E): -2.659 -0.024 0.576 -0.199 -0.211 0.126 RESID 68 (Q): 2.048 0.275 -0.479 0.380 0.713 -0.026 RESID 69 (L): -0.399 -0.472 1.053 1.109 0.274 0.851 RESID 70 (I): 1.321 0.147 2.253 0.238 0.358 0.657 RESID 71 (S): 5.245 0.045 0.682 1.592 0.054 0.257 RESID 72 (W): -1.083 0.202 -0.093 -1.796 2.449 0.232 RESID 73 (G): -0.100 ----- 0.579 -0.160 ----- 0.660 RESID 74 (V): -2.324 -0.094 -1.238 -0.382 -0.254 -0.545 RESID 75 (L): -1.940 0.110 -0.516 -0.616 1.866 -0.721 RESID 76 (D): -0.604 -0.030 -0.665 0.431 0.037 -0.166 RESID 77 (A): -4.193 0.050 -0.119 -0.299 -0.050 0.016 RESID 78 (D): 0.306 0.122 -3.054 -0.173 0.248 0.684 RESID 79 (A): -1.758 0.041 -0.436 -0.303 1.452 0.764 RESID 80 (R): -1.436 0.015 -0.034 0.626 0.680 -0.179 RESID 81 (R): -3.160 0.202 -1.177 -0.879 0.484 -0.487 RESID 82 (A): 1.266 0.103 -0.321 -1.360 0.416 0.032 RESID 83 (V): -1.359 -0.090 1.337 1.163 -0.093 0.072 RESID 84 (A): 1.977 0.042 0.554 -0.504 0.838 0.612 RESID 85 (S): -3.282 -0.162 ----- 0.497 -0.953 0.445 RESID 86 (H): ----- 0.389 1.600 0.077 0.002 ----- RESID 87 (D): -4.775 -0.058 0.425 0.826 -1.590 0.189 RESID 88 (E): -0.030 0.225 -1.228 -0.346 1.196 -0.180 DATA CS_STAT_INFO N RMS: 2.302 ppm Count: 79 Average Difference: 0.385 +/- 2.284 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 88 Average Difference: -0.024 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.986 ppm Count: 80 Average Difference: -0.220 +/- 0.968 ppm DATA CS_STAT_INFO CA RMS: 0.938 ppm Count: 83 Average Difference: -0.403 +/- 0.852 ppm DATA CS_STAT_INFO CB RMS: 0.935 ppm Count: 80 Average Difference: -0.286 +/- 0.895 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 79 Average Difference: -0.089 +/- 0.479 ppm