For BMRB entry 19633: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.607 110.607 108.612 1.995 RESID 13 (G): C 173.208 173.208 175.424 -2.216 RESID 13 (G): CA 45.298 45.298 44.864 0.435 RESID 13 (G): H 8.394 8.394 7.921 0.473 RESID 14 (L): N 121.598 121.598 119.689 1.909 RESID 14 (L): HA 4.348 4.348 4.068 0.280 RESID 14 (L): C 176.527 176.527 176.855 -0.328 RESID 14 (L): CA 55.160 55.160 56.986 -1.827 RESID 14 (L): CB 42.475 42.475 41.709 0.766 RESID 14 (L): H 8.063 8.063 8.181 -0.118 RESID 15 (V): N 122.437 122.437 118.897 3.540 RESID 15 (V): HA 4.384 4.384 4.460 -0.076 RESID 15 (V): CA 59.846 59.846 60.103 -0.257 RESID 15 (V): CB 32.591 32.591 33.936 -1.345 RESID 15 (V): H 8.103 8.103 8.181 -0.078 RESID 16 (P): HA 4.395 4.395 4.679 -0.284 RESID 16 (P): C 176.519 176.519 176.492 0.027 RESID 16 (P): CA 63.302 63.302 63.751 -0.449 RESID 16 (P): CB 32.120 32.120 32.127 -0.007 RESID 17 (R): N 121.818 121.818 118.469 3.349 RESID 17 (R): HA 4.296 4.296 4.433 -0.137 RESID 17 (R): C 176.609 176.609 174.689 1.920 RESID 17 (R): CA 56.689 56.689 55.520 1.169 RESID 17 (R): CB 30.802 30.802 31.298 -0.496 RESID 17 (R): H 8.491 8.491 7.649 0.842 RESID 18 (G): N 109.904 109.904 109.840 0.064 RESID 18 (G): C 173.903 173.903 173.920 -0.017 RESID 18 (G): CA 45.649 45.649 45.509 0.140 RESID 18 (G): H 8.526 8.526 8.303 0.223 RESID 19 (S): N 115.606 115.606 115.207 0.399 RESID 19 (S): HA 4.375 4.375 4.226 0.149 RESID 19 (S): C 174.629 174.629 174.924 -0.295 RESID 19 (S): CA 59.087 59.087 58.087 1.000 RESID 19 (S): CB 63.703 63.703 63.274 0.429 RESID 19 (S): H 8.143 8.143 8.242 -0.099 RESID 20 (H): N 120.215 120.215 120.048 0.167 RESID 20 (H): HA 4.630 4.630 4.283 0.347 RESID 20 (H): C 175.272 175.272 176.817 -1.545 RESID 20 (H): CA 56.893 56.893 59.660 -2.767 RESID 20 (H): CB 29.460 29.460 29.934 -0.474 RESID 20 (H): H 8.291 8.291 8.571 -0.280 RESID 21 (M): N 120.799 120.799 117.830 2.969 RESID 21 (M): HA 4.265 4.265 4.149 0.116 RESID 21 (M): C 175.870 175.870 178.408 -2.538 RESID 21 (M): CA 57.111 57.111 58.819 -1.708 RESID 21 (M): CB 33.032 33.032 32.226 0.806 RESID 21 (M): H 8.246 8.246 8.386 -0.140 RESID 22 (A): N 123.852 123.852 121.975 1.877 RESID 22 (A): HA 4.177 4.177 3.976 0.201 RESID 22 (A): C 177.650 177.650 179.652 -2.002 RESID 22 (A): CA 53.925 53.925 55.061 -1.136 RESID 22 (A): CB 18.800 18.800 17.861 0.939 RESID 22 (A): H 8.336 8.336 8.289 0.047 RESID 23 (S): N 114.231 114.231 113.752 0.479 RESID 23 (S): HA 4.401 4.401 3.958 0.443 RESID 23 (S): C 175.352 175.352 176.693 -1.341 RESID 23 (S): CA 59.401 59.401 61.976 -2.575 RESID 23 (S): CB 63.755 63.755 62.900 0.855 RESID 23 (S): H 8.204 8.204 8.106 0.098 RESID 24 (K): N 123.227 123.227 120.774 2.453 RESID 24 (K): HA 4.122 4.122 3.952 0.170 RESID 24 (K): C 177.114 177.114 178.819 -1.705 RESID 24 (K): CA 58.925 58.925 59.451 -0.526 RESID 24 (K): CB 32.610 32.610 32.038 0.571 RESID 24 (K): H 8.230 8.230 7.471 0.759 RESID 25 (R): N 120.391 120.391 119.448 0.943 RESID 25 (R): HA 3.928 3.928 4.009 -0.081 RESID 25 (R): C 177.079 177.079 177.967 -0.888 RESID 25 (R): CA 59.101 59.101 59.302 -0.201 RESID 25 (R): CB 29.590 29.590 29.807 -0.217 RESID 25 (R): H 8.292 8.292 7.819 0.473 RESID 26 (D): N 120.402 120.402 119.444 0.958 RESID 26 (D): HA 4.473 4.473 4.377 0.096 RESID 26 (D): C 177.245 177.245 178.592 -1.347 RESID 26 (D): CA 56.265 56.265 57.560 -1.295 RESID 26 (D): CB 40.426 40.426 40.800 -0.374 RESID 26 (D): H 8.260 8.260 8.009 0.251 RESID 27 (K): N 121.884 121.884 119.589 2.295 RESID 27 (K): HA 4.176 4.176 3.989 0.187 RESID 27 (K): C 177.769 177.769 179.009 -1.240 RESID 27 (K): CA 59.566 59.566 59.950 -0.384 RESID 27 (K): CB 32.658 32.658 32.611 0.047 RESID 27 (K): H 8.075 8.075 8.108 -0.033 RESID 28 (I): N 118.906 118.906 119.672 -0.766 RESID 28 (I): HA 3.656 3.656 3.639 0.017 RESID 28 (I): C 176.981 176.981 177.898 -0.917 RESID 28 (I): CA 64.838 64.838 65.104 -0.266 RESID 28 (I): CB 37.761 37.761 37.586 0.175 RESID 28 (I): H 8.029 8.029 7.711 0.318 RESID 29 (A): N 122.140 122.140 121.949 0.191 RESID 29 (A): HA 4.377 4.377 3.931 0.446 RESID 29 (A): C 179.641 179.641 179.428 0.213 RESID 29 (A): CA 54.762 54.762 55.000 -0.238 RESID 29 (A): CB 18.241 18.241 18.116 0.125 RESID 29 (A): H 8.125 8.125 8.434 -0.309 RESID 30 (D): N 118.264 118.264 118.087 0.177 RESID 30 (D): HA 4.416 4.416 4.516 -0.100 RESID 30 (D): C 177.548 177.548 178.287 -0.739 RESID 30 (D): CA 57.411 57.411 56.606 0.805 RESID 30 (D): CB 42.351 42.351 41.413 0.938 RESID 30 (D): H 8.032 8.032 7.899 0.133 RESID 31 (I): N 119.877 119.877 120.842 -0.965 RESID 31 (I): HA 3.492 3.492 3.596 -0.104 RESID 31 (I): C 177.006 177.006 177.595 -0.589 RESID 31 (I): CA 64.957 64.957 64.590 0.367 RESID 31 (I): CB 37.176 37.176 38.189 -1.013 RESID 31 (I): H 8.011 8.011 8.247 -0.236 RESID 32 (Q): N 118.920 118.920 120.074 -1.154 RESID 32 (Q): HA 3.877 3.877 3.866 0.011 RESID 32 (Q): C 178.977 178.977 177.890 1.087 RESID 32 (Q): CA 60.120 60.120 59.829 0.291 RESID 32 (Q): CB 29.352 29.352 28.604 0.748 RESID 32 (Q): H 8.545 8.545 8.810 -0.265 RESID 33 (E): N 120.014 120.014 119.189 0.825 RESID 33 (E): HA 4.065 4.065 3.378 0.687 RESID 33 (E): C 178.491 178.491 178.535 -0.044 RESID 33 (E): CA 59.283 59.283 58.694 0.589 RESID 33 (E): CB 29.168 29.168 28.980 0.188 RESID 33 (E): H 8.081 8.081 7.519 0.562 RESID 34 (A): N 123.236 123.236 122.072 1.164 RESID 34 (A): HA 3.930 3.930 3.938 -0.008 RESID 34 (A): C 179.129 179.129 179.022 0.107 RESID 34 (A): CA 55.367 55.367 54.911 0.456 RESID 34 (A): CB 18.810 18.810 18.399 0.411 RESID 34 (A): H 8.319 8.319 7.441 0.878 RESID 35 (L): N 117.635 117.635 119.577 -1.942 RESID 35 (L): HA 4.015 4.015 4.257 -0.242 RESID 35 (L): C 177.772 177.772 179.379 -1.607 RESID 35 (L): CA 58.222 58.222 57.625 0.597 RESID 35 (L): CB 42.139 42.139 42.187 -0.048 RESID 35 (L): H 8.384 8.384 7.399 0.985 RESID 36 (A): N 117.942 117.942 122.032 -4.090 RESID 36 (A): HA 4.234 4.234 3.990 0.244 RESID 36 (A): C 178.195 178.195 179.229 -1.034 RESID 36 (A): CA 53.510 53.510 54.934 -1.425 RESID 36 (A): CB 18.836 18.836 18.479 0.357 RESID 36 (A): H 7.339 7.339 7.918 -0.579 RESID 37 (H): N 114.226 114.226 114.847 -0.621 RESID 37 (H): HA 4.694 4.694 4.547 0.147 RESID 37 (H): C 174.813 174.813 175.042 -0.229 RESID 37 (H): CA 56.789 56.789 55.542 1.246 RESID 37 (H): CB 30.662 30.662 27.966 2.696 RESID 37 (H): H 7.760 7.760 8.445 -0.685 RESID 38 (A): N 119.065 119.065 121.026 -1.961 RESID 38 (A): HA 4.227 4.227 4.442 -0.215 RESID 38 (A): C 177.277 177.277 176.351 0.926 RESID 38 (A): CA 54.329 54.329 51.999 2.330 RESID 38 (A): CB 19.515 19.515 20.797 -1.282 RESID 38 (A): H 8.088 8.088 8.052 0.036 RESID 39 (D): N 116.841 116.841 121.838 -4.997 RESID 39 (D): HA 4.613 4.613 4.233 0.380 RESID 39 (D): C 176.150 176.150 177.726 -1.576 RESID 39 (D): CA 53.718 53.718 55.709 -1.991 RESID 39 (D): CB 38.660 38.660 38.847 -0.187 RESID 39 (D): H 8.227 8.227 7.977 0.250 RESID 40 (A): N 132.040 132.040 122.766 9.274 RESID 40 (A): HA 4.176 4.176 4.009 0.167 RESID 40 (A): C 177.622 177.622 178.590 -0.968 RESID 40 (A): CA 54.476 54.476 54.614 -0.138 RESID 40 (A): CB 19.615 19.615 18.937 0.678 RESID 40 (A): H 8.234 8.234 8.483 -0.249 RESID 41 (N): N 112.590 112.590 116.743 -4.153 RESID 41 (N): HA 4.787 4.787 4.711 0.076 RESID 41 (N): C 174.023 174.023 174.564 -0.541 RESID 41 (N): CA 51.556 51.556 52.453 -0.897 RESID 41 (N): CB 36.952 36.952 38.868 -1.916 RESID 41 (N): H 7.773 7.773 8.409 -0.636 RESID 42 (A): N 120.067 120.067 121.966 -1.899 RESID 42 (A): HA 3.995 3.995 3.994 0.001 RESID 42 (A): C 175.449 175.449 177.453 -2.004 RESID 42 (A): CA 53.334 53.334 53.371 -0.037 RESID 42 (A): CB 17.114 17.114 17.542 -0.428 RESID 42 (A): H 7.826 7.826 7.509 0.317 RESID 43 (D): N 116.878 116.878 116.900 -0.022 RESID 43 (D): HA 4.804 4.804 4.311 0.493 RESID 43 (D): C 178.263 178.263 176.696 1.567 RESID 43 (D): CA 52.957 52.957 53.469 -0.512 RESID 43 (D): CB 41.009 41.009 41.238 -0.229 RESID 43 (D): H 8.054 8.054 8.284 -0.230 RESID 44 (Q): N 116.908 116.908 116.101 0.807 RESID 44 (Q): HA 3.813 3.813 3.905 -0.092 RESID 44 (Q): C 173.903 173.903 173.272 0.631 RESID 44 (Q): CA 58.407 58.407 57.176 1.231 RESID 44 (Q): CB 25.863 25.863 27.436 -1.573 RESID 44 (Q): H 9.812 9.812 8.548 1.264 RESID 45 (H): N 116.093 116.093 113.298 2.795 RESID 45 (H): HA 4.691 4.691 4.772 -0.081 RESID 45 (H): C 172.739 172.739 174.939 -2.200 RESID 45 (H): CA 54.059 54.059 53.594 0.465 RESID 45 (H): CB 30.756 30.756 31.634 -0.878 RESID 45 (H): H 8.297 8.297 7.331 0.966 RESID 46 (L): N 127.499 127.499 124.057 3.442 RESID 46 (L): HA 5.390 5.390 4.682 0.708 RESID 46 (L): C 175.125 175.125 175.253 -0.128 RESID 46 (L): CA 53.152 53.152 54.089 -0.937 RESID 46 (L): CB 42.793 42.793 42.654 0.139 RESID 46 (L): H 8.900 8.900 8.604 0.296 RESID 47 (D): N 126.851 126.851 125.235 1.616 RESID 47 (D): HA 5.139 5.139 5.017 0.122 RESID 47 (D): C 175.732 175.732 177.139 -1.407 RESID 47 (D): CA 54.130 54.130 53.085 1.045 RESID 47 (D): CB 41.943 41.943 43.026 -1.083 RESID 47 (D): H 9.149 9.149 8.447 0.702 RESID 48 (F): N 119.637 119.637 125.003 -5.366 RESID 48 (F): HA 3.546 3.546 3.670 -0.124 RESID 48 (F): C 175.740 175.740 176.272 -0.532 RESID 48 (F): CA 62.782 62.782 62.432 0.350 RESID 48 (F): CB 38.672 38.672 39.117 -0.445 RESID 48 (F): H 8.240 8.240 8.941 -0.701 RESID 49 (D): N 117.321 117.321 117.876 -0.555 RESID 49 (D): HA 4.256 4.256 4.215 0.041 RESID 49 (D): C 178.782 178.782 178.343 0.439 RESID 49 (D): CA 58.069 58.069 57.905 0.164 RESID 49 (D): CB 40.422 40.422 40.568 -0.146 RESID 49 (D): H 8.548 8.548 8.581 -0.033 RESID 50 (E): N 120.846 120.846 120.000 0.846 RESID 50 (E): HA 4.024 4.024 3.987 0.037 RESID 50 (E): C 179.413 179.413 178.789 0.624 RESID 50 (E): CA 59.225 59.225 59.011 0.214 RESID 50 (E): CB 29.976 29.976 29.242 0.734 RESID 50 (E): H 8.148 8.148 7.802 0.346 RESID 51 (W): N 121.220 121.220 122.022 -0.802 RESID 51 (W): HA 4.102 4.102 4.175 -0.073 RESID 51 (W): C 174.989 174.989 178.125 -3.136 RESID 51 (W): CA 59.697 59.697 60.303 -0.606 RESID 51 (W): CB 30.331 30.331 29.503 0.828 RESID 51 (W): H 8.102 8.102 7.994 0.108 RESID 52 (R): N 117.403 117.403 119.527 -2.124 RESID 52 (R): HA 3.472 3.472 3.559 -0.087 RESID 52 (R): C 177.176 177.176 178.479 -1.303 RESID 52 (R): CA 59.421 59.421 59.727 -0.306 RESID 52 (R): CB 29.386 29.386 29.197 0.189 RESID 52 (R): H 8.829 8.829 8.307 0.522 RESID 53 (Q): N 116.854 116.854 118.400 -1.546 RESID 53 (Q): HA 3.928 3.928 3.945 -0.017 RESID 53 (Q): C 177.910 177.910 178.018 -0.108 RESID 53 (Q): CA 59.160 59.160 59.096 0.064 RESID 53 (Q): CB 28.214 28.214 28.591 -0.377 RESID 53 (Q): H 8.102 8.102 8.151 -0.049 RESID 54 (E): N 118.214 118.214 120.011 -1.797 RESID 54 (E): HA 4.035 4.035 3.947 0.088 RESID 54 (E): C 177.416 177.416 178.523 -1.107 RESID 54 (E): CA 58.554 58.554 59.085 -0.531 RESID 54 (E): CB 29.089 29.089 29.426 -0.337 RESID 54 (E): H 7.335 7.335 7.861 -0.526 RESID 55 (L): N 117.158 117.158 118.878 -1.720 RESID 55 (L): HA 3.719 3.719 3.847 -0.128 RESID 55 (L): C 179.531 179.531 179.142 0.389 RESID 55 (L): CA 58.197 58.197 56.917 1.280 RESID 55 (L): CB 40.950 40.950 41.828 -0.878 RESID 55 (L): H 7.808 7.808 8.016 -0.208 RESID 56 (K): N 122.361 122.361 121.085 1.276 RESID 56 (K): HA 4.152 4.152 4.145 0.007 RESID 56 (K): C 180.894 180.894 178.864 2.030 RESID 56 (K): CA 59.120 59.120 59.324 -0.204 RESID 56 (K): CB 30.939 30.939 32.141 -1.202 RESID 56 (K): H 9.053 9.053 7.979 1.074 RESID 57 (C): N 119.075 119.075 114.116 4.959 RESID 57 (C): HA 4.272 4.272 4.265 0.007 RESID 57 (C): C 175.341 175.341 175.769 -0.428 RESID 57 (C): CA 62.333 62.333 60.928 1.405 RESID 57 (C): CB 26.138 26.138 27.362 -1.224 RESID 57 (C): H 7.613 7.613 7.583 0.030 RESID 58 (R): N 117.365 117.365 118.835 -1.470 RESID 58 (R): HA 4.284 4.284 4.322 -0.038 RESID 58 (R): C 175.407 175.407 176.787 -1.380 RESID 58 (R): CA 56.137 56.137 55.001 1.136 RESID 58 (R): CB 31.128 31.128 28.513 2.615 RESID 58 (R): H 7.015 7.015 7.617 -0.602 RESID 59 (G): N 106.720 106.720 106.635 0.085 RESID 59 (G): C 174.308 174.308 174.333 -0.025 RESID 59 (G): CA 45.858 45.858 45.236 0.622 RESID 59 (G): H 7.709 7.709 7.763 -0.054 RESID 60 (H): N 119.631 119.631 119.700 -0.069 RESID 60 (H): HA 4.358 4.358 4.785 -0.427 RESID 60 (H): C 173.943 173.943 174.468 -0.525 RESID 60 (H): CA 56.935 56.935 55.335 1.600 RESID 60 (H): CB 31.979 31.979 32.071 -0.092 RESID 60 (H): H 7.755 7.755 7.892 -0.137 RESID 61 (A): N 124.465 124.465 125.087 -0.622 RESID 61 (A): HA 4.401 4.401 4.383 0.018 RESID 61 (A): C 178.070 178.070 177.855 0.215 RESID 61 (A): CA 51.535 51.535 51.677 -0.142 RESID 61 (A): CB 19.539 19.539 20.797 -1.258 RESID 61 (A): H 9.006 9.006 8.482 0.524 RESID 62 (D): N 122.759 122.759 118.745 4.014 RESID 62 (D): HA 4.352 4.352 4.499 -0.147 RESID 62 (D): C 177.766 177.766 177.130 0.636 RESID 62 (D): CA 58.374 58.374 56.732 1.642 RESID 62 (D): CB 40.571 40.571 40.150 0.421 RESID 62 (D): H 8.821 8.821 8.742 0.079 RESID 63 (A): N 119.694 119.694 122.118 -2.424 RESID 63 (A): HA 4.210 4.210 4.267 -0.057 RESID 63 (A): C 179.880 179.880 179.894 -0.014 RESID 63 (A): CA 55.418 55.418 54.535 0.883 RESID 63 (A): CB 18.429 18.429 18.823 -0.394 RESID 63 (A): H 8.954 8.954 8.120 0.834 RESID 64 (D): N 117.916 117.916 120.290 -2.374 RESID 64 (D): HA 4.653 4.653 4.424 0.229 RESID 64 (D): C 176.980 176.980 178.187 -1.207 RESID 64 (D): CA 57.036 57.036 57.598 -0.562 RESID 64 (D): CB 41.202 41.202 40.419 0.783 RESID 64 (D): H 7.099 7.099 8.674 -1.575 RESID 65 (I): N 120.397 120.397 118.856 1.541 RESID 65 (I): HA 3.586 3.586 3.972 -0.386 RESID 65 (I): C 178.703 178.703 177.904 0.799 RESID 65 (I): CA 66.401 66.401 64.323 2.079 RESID 65 (I): CB 38.499 38.499 38.009 0.490 RESID 65 (I): H 8.080 8.080 7.598 0.482 RESID 66 (E): N 117.963 117.963 121.174 -3.211 RESID 66 (E): HA 4.387 4.387 4.261 0.126 RESID 66 (E): C 177.375 177.375 178.719 -1.344 RESID 66 (E): CA 59.366 59.366 59.882 -0.516 RESID 66 (E): CB 30.049 30.049 29.314 0.735 RESID 66 (E): H 8.165 8.165 8.333 -0.168 RESID 67 (A): N 120.960 120.960 121.899 -0.939 RESID 67 (A): HA 4.236 4.236 4.187 0.049 RESID 67 (A): C 180.744 180.744 180.240 0.504 RESID 67 (A): CA 55.636 55.636 55.259 0.377 RESID 67 (A): CB 18.831 18.831 18.309 0.522 RESID 67 (A): H 8.077 8.077 7.643 0.434 RESID 68 (V): N 117.138 117.138 117.840 -0.702 RESID 68 (V): HA 3.888 3.888 3.735 0.153 RESID 68 (V): C 175.871 175.871 177.526 -1.655 RESID 68 (V): CA 66.475 66.475 65.906 0.569 RESID 68 (V): CB 32.470 32.470 32.054 0.416 RESID 68 (V): H 8.372 8.372 7.667 0.705 RESID 69 (F): N 118.918 118.918 120.842 -1.924 RESID 69 (F): HA 3.349 3.349 4.325 -0.976 RESID 69 (F): C 176.386 176.386 177.033 -0.647 RESID 69 (F): CA 62.485 62.485 60.853 1.632 RESID 69 (F): CB 40.002 40.002 39.260 0.742 RESID 69 (F): H 7.302 7.302 8.372 -1.070 RESID 70 (A): N 116.542 116.542 122.289 -5.747 RESID 70 (A): HA 4.118 4.118 4.114 0.004 RESID 70 (A): C 179.117 179.117 179.386 -0.269 RESID 70 (A): CA 54.509 54.509 55.004 -0.495 RESID 70 (A): CB 18.233 18.233 18.082 0.151 RESID 70 (A): H 8.567 8.567 9.025 -0.458 RESID 71 (K): N 116.072 116.072 116.499 -0.427 RESID 71 (K): HA 3.768 3.768 3.899 -0.131 RESID 71 (K): C 176.435 176.435 177.089 -0.654 RESID 71 (K): CA 58.544 58.544 58.190 0.354 RESID 71 (K): CB 32.317 32.317 31.574 0.743 RESID 71 (K): H 7.352 7.352 7.573 -0.221 RESID 72 (Y): N 113.508 113.508 117.226 -3.718 RESID 72 (Y): HA 4.243 4.243 4.420 -0.177 RESID 72 (Y): C 174.345 174.345 174.751 -0.406 RESID 72 (Y): CA 59.557 59.557 58.771 0.786 RESID 72 (Y): CB 39.485 39.485 38.811 0.674 RESID 72 (Y): H 6.797 6.797 7.749 -0.952 RESID 73 (D): N 121.763 121.763 121.525 0.238 RESID 73 (D): HA 4.600 4.600 4.560 0.040 RESID 73 (D): C 177.003 177.003 176.239 0.764 RESID 73 (D): CA 52.501 52.501 54.771 -2.270 RESID 73 (D): CB 39.143 39.143 40.347 -1.204 RESID 73 (D): H 7.467 7.467 8.080 -0.613 RESID 74 (V): N 123.097 123.097 124.591 -1.494 RESID 74 (V): HA 3.694 3.694 3.945 -0.251 RESID 74 (V): C 177.063 177.063 176.569 0.494 RESID 74 (V): CA 65.443 65.443 64.055 1.388 RESID 74 (V): CB 31.830 31.830 32.182 -0.352 RESID 74 (V): H 7.806 7.806 8.420 -0.614 RESID 75 (D): N 115.890 115.890 117.644 -1.754 RESID 75 (D): HA 4.591 4.591 4.712 -0.121 RESID 75 (D): C 177.265 177.265 176.897 0.368 RESID 75 (D): CA 52.888 52.888 53.711 -0.823 RESID 75 (D): CB 39.712 39.712 41.448 -1.736 RESID 75 (D): H 7.994 7.994 8.158 -0.164 RESID 76 (G): N 108.483 108.483 108.320 0.163 RESID 76 (G): C 174.058 174.058 174.989 -0.931 RESID 76 (G): CA 47.482 47.482 46.311 1.171 RESID 76 (G): H 7.494 7.494 8.349 -0.855 RESID 77 (D): N 120.352 120.352 120.127 0.225 RESID 77 (D): HA 4.482 4.482 4.460 0.022 RESID 77 (D): C 175.620 175.620 177.452 -1.832 RESID 77 (D): CA 53.702 53.702 54.106 -0.404 RESID 77 (D): CB 40.157 40.157 40.674 -0.517 RESID 77 (D): H 8.169 8.169 8.138 0.031 RESID 78 (R): N 115.656 115.656 117.143 -1.487 RESID 78 (R): HA 3.867 3.867 4.089 -0.222 RESID 78 (R): C 174.695 174.695 174.151 0.544 RESID 78 (R): CA 55.788 55.788 56.719 -0.931 RESID 78 (R): CB 25.034 25.034 29.535 -4.501 RESID 78 (R): H 10.455 10.455 8.072 2.383 RESID 79 (V): N 118.797 118.797 117.912 0.885 RESID 79 (V): HA 4.678 4.678 4.288 0.390 RESID 79 (V): C 174.286 174.286 174.140 0.146 RESID 79 (V): CA 61.194 61.194 61.571 -0.377 RESID 79 (V): CB 36.221 36.221 33.685 2.536 RESID 79 (V): H 8.031 8.031 7.664 0.367 RESID 80 (L): N 126.993 126.993 130.960 -3.967 RESID 80 (L): HA 5.448 5.448 4.939 0.509 RESID 80 (L): C 176.805 176.805 175.659 1.146 RESID 80 (L): CA 52.343 52.343 54.254 -1.911 RESID 80 (L): CB 42.241 42.241 43.692 -1.451 RESID 80 (L): H 9.281 9.281 8.294 0.987 RESID 81 (D): N 130.050 130.050 124.082 5.968 RESID 81 (D): HA 4.399 4.399 4.729 -0.330 RESID 81 (D): C 174.998 174.998 177.351 -2.353 RESID 81 (D): CA 52.548 52.548 53.263 -0.715 RESID 81 (D): CB 40.266 40.266 42.230 -1.964 RESID 81 (D): H 9.641 9.641 8.446 1.195 RESID 82 (A): N 120.186 120.186 121.419 -1.233 RESID 82 (A): HA 3.877 3.877 4.057 -0.180 RESID 82 (A): C 179.744 179.744 179.704 0.040 RESID 82 (A): CA 56.312 56.312 55.075 1.237 RESID 82 (A): CB 18.493 18.493 18.781 -0.288 RESID 82 (A): H 8.685 8.685 8.687 -0.002 RESID 83 (E): N 119.451 119.451 118.288 1.163 RESID 83 (E): HA 4.057 4.057 4.047 0.010 RESID 83 (E): C 179.015 179.015 178.488 0.527 RESID 83 (E): CA 59.688 59.688 59.412 0.276 RESID 83 (E): CB 29.435 29.435 29.419 0.016 RESID 83 (E): H 8.059 8.059 8.529 -0.470 RESID 84 (E): N 122.603 122.603 118.567 4.036 RESID 84 (E): HA 4.195 4.195 4.243 -0.048 RESID 84 (E): C 179.925 179.925 178.725 1.200 RESID 84 (E): CA 59.125 59.125 57.685 1.440 RESID 84 (E): CB 30.051 30.051 29.774 0.277 RESID 84 (E): H 8.833 8.833 7.803 1.030 RESID 85 (Q): N 116.738 116.738 120.222 -3.484 RESID 85 (Q): HA 3.646 3.646 3.949 -0.302 RESID 85 (Q): C 177.177 177.177 177.706 -0.529 RESID 85 (Q): CA 59.672 59.672 59.081 0.591 RESID 85 (Q): CB 30.205 30.205 28.657 1.548 RESID 85 (Q): H 8.661 8.661 7.769 0.892 RESID 86 (M): N 119.303 119.303 118.104 1.199 RESID 86 (M): HA 4.121 4.121 4.088 0.033 RESID 86 (M): C 178.198 178.198 178.259 -0.061 RESID 86 (M): CA 58.602 58.602 59.692 -1.090 RESID 86 (M): CB 32.195 32.195 32.283 -0.088 RESID 86 (M): H 7.863 7.863 7.648 0.215 RESID 87 (K): N 120.999 120.999 118.679 2.320 RESID 87 (K): HA 4.080 4.080 4.011 0.069 RESID 87 (K): C 178.301 178.301 179.204 -0.903 RESID 87 (K): CA 59.559 59.559 59.638 -0.079 RESID 87 (K): CB 32.134 32.134 31.969 0.165 RESID 87 (K): H 7.971 7.971 7.681 0.290 RESID 88 (M): N 120.163 120.163 119.828 0.335 RESID 88 (M): HA 3.152 3.152 4.182 -1.030 RESID 88 (M): C 176.828 176.828 177.695 -0.867 RESID 88 (M): CA 59.516 59.516 59.040 0.476 RESID 88 (M): CB 33.035 33.035 32.535 0.500 RESID 88 (M): H 7.725 7.725 7.556 0.169 RESID 89 (A): N 120.452 120.452 120.810 -0.358 RESID 89 (A): HA 3.816 3.816 3.888 -0.072 RESID 89 (A): C 179.877 179.877 179.314 0.563 RESID 89 (A): CA 55.585 55.585 55.416 0.169 RESID 89 (A): CB 17.914 17.914 18.044 -0.130 RESID 89 (A): H 8.520 8.520 7.914 0.606 RESID 90 (H): N 115.747 115.747 118.250 -2.503 RESID 90 (H): HA 4.399 4.399 4.223 0.176 RESID 90 (H): C 177.237 177.237 177.536 -0.299 RESID 90 (H): CA 58.572 58.572 60.320 -1.748 RESID 90 (H): CB 28.553 28.553 30.097 -1.544 RESID 90 (H): H 8.152 8.152 8.577 -0.425 RESID 91 (D): N 122.050 122.050 120.126 1.924 RESID 91 (D): HA 4.505 4.505 4.412 0.093 RESID 91 (D): C 178.749 178.749 178.773 -0.024 RESID 91 (D): CA 57.189 57.189 57.491 -0.302 RESID 91 (D): CB 40.544 40.544 40.751 -0.207 RESID 91 (D): H 8.333 8.333 8.571 -0.238 RESID 92 (L): N 119.993 119.993 119.430 0.563 RESID 92 (L): HA 4.008 4.008 4.147 -0.139 RESID 92 (L): C 177.901 177.901 179.185 -1.284 RESID 92 (L): CA 57.871 57.871 57.758 0.113 RESID 92 (L): CB 41.528 41.528 41.998 -0.470 RESID 92 (L): H 8.593 8.593 8.506 0.087 RESID 93 (E): N 118.549 118.549 120.046 -1.497 RESID 93 (E): HA 3.991 3.991 4.116 -0.125 RESID 93 (E): C 178.558 178.558 179.054 -0.496 RESID 93 (E): CA 58.924 58.924 59.079 -0.155 RESID 93 (E): CB 29.191 29.191 29.076 0.115 RESID 93 (E): H 7.818 7.818 7.985 -0.167 RESID 94 (G): N 106.996 106.996 107.916 -0.920 RESID 94 (G): C 175.242 175.242 176.262 -1.020 RESID 94 (G): CA 46.744 46.744 46.967 -0.223 RESID 94 (G): H 7.838 7.838 7.708 0.130 RESID 95 (Q): N 120.723 120.723 120.701 0.022 RESID 95 (Q): HA 4.228 4.228 3.906 0.322 RESID 95 (Q): C 177.468 177.468 178.350 -0.882 RESID 95 (Q): CA 57.927 57.927 58.834 -0.907 RESID 95 (Q): CB 29.300 29.300 28.532 0.768 RESID 95 (Q): H 8.022 8.022 7.803 0.219 RESID 96 (K): N 120.649 120.649 119.769 0.880 RESID 96 (K): HA 3.966 3.966 3.977 -0.011 RESID 96 (K): C 177.012 177.012 178.735 -1.723 RESID 96 (K): CA 59.145 59.145 59.384 -0.239 RESID 96 (K): CB 32.530 32.530 32.300 0.230 RESID 96 (K): H 8.360 8.360 7.564 0.796 RESID 97 (S): N 114.589 114.589 115.415 -0.826 RESID 97 (S): HA 4.323 4.323 4.148 0.175 RESID 97 (S): C 175.141 175.141 176.579 -1.438 RESID 97 (S): CA 60.369 60.369 61.802 -1.433 RESID 97 (S): CB 63.300 63.300 62.668 0.632 RESID 97 (S): H 8.189 8.189 7.763 0.426 RESID 98 (D): N 121.767 121.767 121.648 0.119 RESID 98 (D): HA 4.552 4.552 4.409 0.143 RESID 98 (D): C 177.274 177.274 178.562 -1.288 RESID 98 (D): CA 56.143 56.143 56.987 -0.844 RESID 98 (D): CB 40.952 40.952 40.963 -0.011 RESID 98 (D): H 8.084 8.084 7.848 0.236 RESID 99 (L): N 120.708 120.708 119.247 1.461 RESID 99 (L): HA 4.172 4.172 4.121 0.051 RESID 99 (L): C 177.628 177.628 178.021 -0.393 RESID 99 (L): CA 57.048 57.048 57.884 -0.836 RESID 99 (L): CB 42.017 42.017 42.252 -0.235 RESID 99 (L): H 7.976 7.976 7.582 0.395 RESID 100 (N): N 117.979 117.979 117.568 0.411 RESID 100 (N): HA 4.597 4.597 4.328 0.269 RESID 100 (N): C 176.322 176.322 177.513 -1.191 RESID 100 (N): CA 54.742 54.742 56.151 -1.409 RESID 100 (N): CB 38.248 38.248 38.257 -0.009 RESID 100 (N): H 8.403 8.403 8.673 -0.270 RESID 101 (N): N 119.113 119.113 119.016 0.097 RESID 101 (N): HA 4.631 4.631 4.388 0.243 RESID 101 (N): C 175.721 175.721 176.761 -1.040 RESID 101 (N): CA 54.642 54.642 55.923 -1.281 RESID 101 (N): CB 38.481 38.481 38.193 0.288 RESID 101 (N): H 8.213 8.213 7.818 0.395 RESID 102 (Q): N 120.008 120.008 117.590 2.418 RESID 102 (Q): HA 4.225 4.225 4.236 -0.011 RESID 102 (Q): C 176.870 176.870 178.187 -1.317 RESID 102 (Q): CA 57.481 57.481 57.304 0.177 RESID 102 (Q): CB 29.399 29.399 29.111 0.288 RESID 102 (Q): H 8.163 8.163 8.154 0.009 RESID 103 (L): N 121.333 121.333 119.169 2.164 RESID 103 (L): HA 4.209 4.209 4.115 0.094 RESID 103 (L): C 177.379 177.379 176.939 0.440 RESID 103 (L): CA 56.212 56.212 56.888 -0.676 RESID 103 (L): CB 42.200 42.200 42.753 -0.553 RESID 103 (L): H 8.287 8.287 7.684 0.603 RESID 104 (A): N 122.897 122.897 117.176 5.721 RESID 104 (A): HA 4.251 4.251 4.525 -0.274 RESID 104 (A): C 177.573 177.573 175.760 1.813 RESID 104 (A): CA 53.281 53.281 51.167 2.114 RESID 104 (A): CB 18.990 18.990 20.845 -1.855 RESID 104 (A): H 7.949 7.949 7.515 0.434 RESID 105 (E): N 117.921 117.921 121.072 -3.151 RESID 105 (E): HA 4.278 4.278 4.336 -0.058 RESID 105 (E): C 175.855 175.855 175.153 0.702 RESID 105 (E): CA 56.654 56.654 56.498 0.156 RESID 105 (E): CB 30.095 30.095 30.398 -0.303 RESID 105 (E): H 7.961 7.961 8.448 -0.487 RESID 106 (L): N 121.805 121.805 118.777 3.028 RESID 106 (L): HA 4.345 4.345 4.416 -0.071 RESID 106 (L): C 176.249 176.249 175.804 0.445 RESID 106 (L): CA 55.314 55.314 55.991 -0.677 RESID 106 (L): CB 42.585 42.585 42.742 -0.157 RESID 106 (L): H 7.919 7.919 8.357 -0.438 N HA C CA CB H RESID 14 (L): 1.909 0.280 -0.328 -1.827 0.766 -0.118 RESID 15 (V): 3.540 -0.076 ----- -0.257 -1.345 -0.078 RESID 16 (P): ----- -0.284 0.027 -0.449 -0.007 ----- RESID 17 (R): 3.349 -0.137 1.920 1.169 -0.496 0.842 RESID 18 (G): 0.064 ----- -0.017 0.140 ----- 0.223 RESID 19 (S): 0.399 0.149 -0.295 1.000 0.429 -0.099 RESID 20 (H): 0.167 0.347 -1.545 -2.767 -0.474 -0.280 RESID 21 (M): 2.969 0.116 -2.538 -1.708 0.806 -0.140 RESID 22 (A): 1.877 0.201 -2.002 -1.136 0.939 0.047 RESID 23 (S): 0.479 0.443 -1.341 -2.575 0.855 0.098 RESID 24 (K): 2.453 0.170 -1.705 -0.526 0.571 0.759 RESID 25 (R): 0.943 -0.081 -0.888 -0.201 -0.217 0.473 RESID 26 (D): 0.958 0.096 -1.347 -1.295 -0.374 0.251 RESID 27 (K): 2.295 0.187 -1.240 -0.384 0.047 -0.033 RESID 28 (I): -0.766 0.017 -0.917 -0.266 0.175 0.318 RESID 29 (A): 0.191 0.446 0.213 -0.238 0.125 -0.309 RESID 30 (D): 0.177 -0.100 -0.739 0.805 0.938 0.133 RESID 31 (I): -0.965 -0.104 -0.589 0.367 -1.013 -0.236 RESID 32 (Q): -1.154 0.011 1.087 0.291 0.748 -0.265 RESID 33 (E): 0.825 0.687 -0.044 0.589 0.188 0.562 RESID 34 (A): 1.164 -0.008 0.107 0.456 0.411 0.878 RESID 35 (L): -1.942 -0.242 -1.607 0.597 -0.048 0.985 RESID 36 (A): -4.090 0.244 -1.034 -1.425 0.357 -0.579 RESID 37 (H): -0.621 0.147 -0.229 1.246 2.696 -0.685 RESID 38 (A): -1.961 -0.215 0.926 2.330 -1.282 0.036 RESID 39 (D): -4.997 0.380 -1.576 -1.991 -0.187 0.250 RESID 40 (A): 9.274 0.167 -0.968 -0.138 0.678 -0.249 RESID 41 (N): -4.153 0.076 -0.541 -0.897 -1.916 -0.636 RESID 42 (A): -1.899 0.001 -2.004 -0.037 -0.428 0.317 RESID 43 (D): -0.022 0.493 1.567 -0.512 -0.229 -0.230 RESID 44 (Q): 0.807 -0.092 0.631 1.231 -1.573 1.264 RESID 45 (H): 2.795 -0.081 -2.200 0.465 -0.878 0.966 RESID 46 (L): 3.442 0.708 -0.128 -0.937 0.139 0.296 RESID 47 (D): 1.616 0.122 -1.407 1.045 -1.083 0.702 RESID 48 (F): -5.366 -0.124 -0.532 0.350 -0.445 -0.701 RESID 49 (D): -0.555 0.041 0.439 0.164 -0.146 -0.033 RESID 50 (E): 0.846 0.037 0.624 0.214 0.734 0.346 RESID 51 (W): -0.802 -0.073 -3.136 -0.606 0.828 0.108 RESID 52 (R): -2.124 -0.087 -1.303 -0.306 0.189 0.522 RESID 53 (Q): -1.546 -0.017 -0.108 0.064 -0.377 -0.049 RESID 54 (E): -1.797 0.088 -1.107 -0.531 -0.337 -0.526 RESID 55 (L): -1.720 -0.128 0.389 1.280 -0.878 -0.208 RESID 56 (K): 1.276 0.007 2.030 -0.204 -1.202 1.074 RESID 57 (C): 4.959 0.007 -0.428 1.405 -1.224 0.030 RESID 58 (R): -1.470 -0.038 -1.380 1.136 2.615 -0.602 RESID 59 (G): 0.085 ----- -0.025 0.622 ----- -0.054 RESID 60 (H): -0.069 -0.427 -0.525 1.600 -0.092 -0.137 RESID 61 (A): -0.622 0.018 0.215 -0.142 -1.258 0.524 RESID 62 (D): 4.014 -0.147 0.636 1.642 0.421 0.079 RESID 63 (A): -2.424 -0.057 -0.014 0.883 -0.394 0.834 RESID 64 (D): -2.374 0.229 -1.207 -0.562 0.783 -1.575 RESID 65 (I): 1.541 -0.386 0.799 2.079 0.490 0.482 RESID 66 (E): -3.211 0.126 -1.344 -0.516 0.735 -0.168 RESID 67 (A): -0.939 0.049 0.504 0.377 0.522 0.434 RESID 68 (V): -0.702 0.153 -1.655 0.569 0.416 0.705 RESID 69 (F): -1.924 -0.976 -0.647 1.632 0.742 -1.070 RESID 70 (A): -5.747 0.004 -0.269 -0.495 0.151 -0.458 RESID 71 (K): -0.427 -0.131 -0.654 0.354 0.743 -0.221 RESID 72 (Y): -3.718 -0.177 -0.406 0.786 0.674 -0.952 RESID 73 (D): 0.238 0.040 0.764 -2.270 -1.204 -0.613 RESID 74 (V): -1.494 -0.251 0.494 1.388 -0.352 -0.614 RESID 75 (D): -1.754 -0.121 0.368 -0.823 -1.736 -0.164 RESID 76 (G): 0.163 ----- -0.931 1.171 ----- -0.855 RESID 77 (D): 0.225 0.022 -1.832 -0.404 -0.517 0.031 RESID 78 (R): -1.487 -0.222 0.544 -0.931 -4.501 2.383 RESID 79 (V): 0.885 0.390 0.146 -0.377 2.536 0.367 RESID 80 (L): -3.967 0.509 1.146 -1.911 -1.451 0.987 RESID 81 (D): 5.968 -0.330 -2.353 -0.715 -1.964 1.195 RESID 82 (A): -1.233 -0.180 0.040 1.237 -0.288 -0.002 RESID 83 (E): 1.163 0.010 0.527 0.276 0.016 -0.470 RESID 84 (E): 4.036 -0.048 1.200 1.440 0.277 1.030 RESID 85 (Q): -3.484 -0.302 -0.529 0.591 1.548 0.892 RESID 86 (M): 1.199 0.033 -0.061 -1.090 -0.088 0.215 RESID 87 (K): 2.320 0.069 -0.903 -0.079 0.165 0.290 RESID 88 (M): 0.335 -1.030 -0.867 0.476 0.500 0.169 RESID 89 (A): -0.358 -0.072 0.563 0.169 -0.130 0.606 RESID 90 (H): -2.503 0.176 -0.299 -1.748 -1.544 -0.425 RESID 91 (D): 1.924 0.093 -0.024 -0.302 -0.207 -0.238 RESID 92 (L): 0.563 -0.139 -1.284 0.113 -0.470 0.087 RESID 93 (E): -1.497 -0.125 -0.496 -0.155 0.115 -0.167 RESID 94 (G): -0.920 ----- -1.020 -0.223 ----- 0.130 RESID 95 (Q): 0.022 0.322 -0.882 -0.907 0.768 0.219 RESID 96 (K): 0.880 -0.011 -1.723 -0.239 0.230 0.796 RESID 97 (S): -0.826 0.175 -1.438 -1.433 0.632 0.426 RESID 98 (D): 0.119 0.143 -1.288 -0.844 -0.011 0.236 RESID 99 (L): 1.461 0.051 -0.393 -0.836 -0.235 0.395 RESID 100 (N): 0.411 0.269 -1.191 -1.409 -0.009 -0.270 RESID 101 (N): 0.097 0.243 -1.040 -1.281 0.288 0.395 RESID 102 (Q): 2.418 -0.011 -1.317 0.177 0.288 0.009 RESID 103 (L): 2.164 0.094 0.440 -0.676 -0.553 0.603 RESID 104 (A): 5.721 -0.274 1.813 2.114 -1.855 0.434 RESID 105 (E): -3.151 -0.058 0.702 0.156 -0.303 -0.487 RESID 106 (L): 3.028 -0.071 0.445 -0.677 -0.157 -0.438 DATA CS_STAT_INFO N RMS: 2.506 ppm Count: 93 Average Difference: -0.096 +/- 2.518 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 97 Average Difference: -0.035 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 1.133 ppm Count: 93 Average Difference: 0.460 +/- 1.041 ppm DATA CS_STAT_INFO CA RMS: 1.054 ppm Count: 94 Average Difference: 0.060 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 1.018 ppm Count: 89 Average Difference: 0.081 +/- 1.020 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 93 Average Difference: -0.123 +/- 0.589 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.607 110.607 110.294 0.313 RESID 13 (G): C 173.208 173.208 174.258 -1.050 RESID 13 (G): CA 45.298 45.298 44.544 0.754 RESID 13 (G): H 8.394 8.394 8.338 0.056 RESID 14 (L): N 121.598 121.598 124.702 -3.104 RESID 14 (L): HA 4.348 4.348 4.288 0.060 RESID 14 (L): C 176.527 176.527 177.376 -0.849 RESID 14 (L): CA 55.160 55.160 54.690 0.471 RESID 14 (L): CB 42.475 42.475 42.346 0.129 RESID 14 (L): H 8.063 8.063 7.724 0.339 RESID 15 (V): N 122.437 122.437 122.112 0.325 RESID 15 (V): HA 4.384 4.384 4.346 0.038 RESID 15 (V): CA 59.846 59.846 59.643 0.203 RESID 15 (V): CB 32.591 32.591 31.571 1.020 RESID 15 (V): H 8.103 8.103 8.101 0.002 RESID 16 (P): HA 4.395 4.395 4.398 -0.003 RESID 16 (P): C 176.519 176.519 176.212 0.307 RESID 16 (P): CA 63.302 63.302 63.428 -0.126 RESID 16 (P): CB 32.120 32.120 32.233 -0.113 RESID 17 (R): N 121.818 121.818 121.805 0.013 RESID 17 (R): HA 4.296 4.296 4.308 -0.012 RESID 17 (R): C 176.609 176.609 176.771 -0.162 RESID 17 (R): CA 56.689 56.689 56.041 0.648 RESID 17 (R): CB 30.802 30.802 30.866 -0.064 RESID 17 (R): H 8.491 8.491 8.387 0.104 RESID 18 (G): N 109.904 109.904 107.370 2.534 RESID 18 (G): C 173.903 173.903 175.215 -1.312 RESID 18 (G): CA 45.649 45.649 45.062 0.587 RESID 18 (G): H 8.526 8.526 8.404 0.122 RESID 19 (S): N 115.606 115.606 117.138 -1.532 RESID 19 (S): HA 4.375 4.375 4.223 0.152 RESID 19 (S): C 174.629 174.629 175.173 -0.544 RESID 19 (S): CA 59.087 59.087 59.412 -0.325 RESID 19 (S): CB 63.703 63.703 63.257 0.446 RESID 19 (S): H 8.143 8.143 8.658 -0.515 RESID 20 (H): N 120.215 120.215 121.941 -1.726 RESID 20 (H): HA 4.630 4.630 4.352 0.278 RESID 20 (H): C 175.272 175.272 177.097 -1.825 RESID 20 (H): CA 56.893 56.893 59.281 -2.388 RESID 20 (H): CB 29.460 29.460 29.711 -0.251 RESID 20 (H): H 8.291 8.291 8.334 -0.043 RESID 21 (M): N 120.799 120.799 118.679 2.120 RESID 21 (M): HA 4.265 4.265 4.043 0.222 RESID 21 (M): C 175.870 175.870 177.650 -1.780 RESID 21 (M): CA 57.111 57.111 57.922 -0.811 RESID 21 (M): CB 33.032 33.032 31.963 1.069 RESID 21 (M): H 8.246 8.246 7.832 0.414 RESID 22 (A): N 123.852 123.852 120.833 3.019 RESID 22 (A): HA 4.177 4.177 3.924 0.253 RESID 22 (A): C 177.650 177.650 179.651 -2.001 RESID 22 (A): CA 53.925 53.925 55.271 -1.346 RESID 22 (A): CB 18.800 18.800 17.755 1.045 RESID 22 (A): H 8.336 8.336 7.957 0.379 RESID 23 (S): N 114.231 114.231 113.750 0.481 RESID 23 (S): HA 4.401 4.401 4.113 0.288 RESID 23 (S): C 175.352 175.352 176.436 -1.084 RESID 23 (S): CA 59.401 59.401 61.271 -1.870 RESID 23 (S): CB 63.755 63.755 62.976 0.779 RESID 23 (S): H 8.204 8.204 7.639 0.565 RESID 24 (K): N 123.227 123.227 120.634 2.593 RESID 24 (K): HA 4.122 4.122 3.979 0.143 RESID 24 (K): C 177.114 177.114 179.582 -2.468 RESID 24 (K): CA 58.925 58.925 58.918 0.007 RESID 24 (K): CB 32.610 32.610 32.441 0.170 RESID 24 (K): H 8.230 8.230 7.842 0.388 RESID 25 (R): N 120.391 120.391 118.775 1.616 RESID 25 (R): HA 3.928 3.928 4.021 -0.093 RESID 25 (R): C 177.079 177.079 178.526 -1.447 RESID 25 (R): CA 59.101 59.101 59.155 -0.054 RESID 25 (R): CB 29.590 29.590 30.017 -0.426 RESID 25 (R): H 8.292 8.292 8.324 -0.032 RESID 26 (D): N 120.402 120.402 119.187 1.215 RESID 26 (D): HA 4.473 4.473 4.391 0.082 RESID 26 (D): C 177.245 177.245 177.042 0.203 RESID 26 (D): CA 56.265 56.265 56.701 -0.436 RESID 26 (D): CB 40.426 40.426 40.590 -0.164 RESID 26 (D): H 8.260 8.260 7.903 0.357 RESID 27 (K): N 121.884 121.884 118.759 3.125 RESID 27 (K): HA 4.176 4.176 3.958 0.218 RESID 27 (K): C 177.769 177.769 178.474 -0.705 RESID 27 (K): CA 59.566 59.566 59.266 0.301 RESID 27 (K): CB 32.658 32.658 31.925 0.733 RESID 27 (K): H 8.075 8.075 7.547 0.528 RESID 28 (I): N 118.906 118.906 120.283 -1.377 RESID 28 (I): HA 3.656 3.656 3.682 -0.026 RESID 28 (I): C 176.981 176.981 177.862 -0.881 RESID 28 (I): CA 64.838 64.838 64.727 0.111 RESID 28 (I): CB 37.761 37.761 37.331 0.430 RESID 28 (I): H 8.029 8.029 7.908 0.121 RESID 29 (A): N 122.140 122.140 122.319 -0.179 RESID 29 (A): HA 4.377 4.377 3.902 0.475 RESID 29 (A): C 179.641 179.641 179.413 0.228 RESID 29 (A): CA 54.762 54.762 55.221 -0.459 RESID 29 (A): CB 18.241 18.241 17.866 0.375 RESID 29 (A): H 8.125 8.125 7.730 0.395 RESID 30 (D): N 118.264 118.264 118.392 -0.128 RESID 30 (D): HA 4.416 4.416 4.568 -0.152 RESID 30 (D): C 177.548 177.548 178.320 -0.772 RESID 30 (D): CA 57.411 57.411 56.275 1.136 RESID 30 (D): CB 42.351 42.351 41.184 1.167 RESID 30 (D): H 8.032 8.032 7.513 0.519 RESID 31 (I): N 119.877 119.877 121.543 -1.666 RESID 31 (I): HA 3.492 3.492 3.568 -0.076 RESID 31 (I): C 177.006 177.006 177.496 -0.490 RESID 31 (I): CA 64.957 64.957 64.929 0.028 RESID 31 (I): CB 37.176 37.176 38.069 -0.893 RESID 31 (I): H 8.011 8.011 8.385 -0.374 RESID 32 (Q): N 118.920 118.920 119.422 -0.502 RESID 32 (Q): HA 3.877 3.877 3.837 0.040 RESID 32 (Q): C 178.977 178.977 178.075 0.902 RESID 32 (Q): CA 60.120 60.120 59.773 0.347 RESID 32 (Q): CB 29.352 29.352 28.513 0.839 RESID 32 (Q): H 8.545 8.545 8.647 -0.102 RESID 33 (E): N 120.014 120.014 119.268 0.746 RESID 33 (E): HA 4.065 4.065 3.977 0.088 RESID 33 (E): C 178.491 178.491 179.030 -0.539 RESID 33 (E): CA 59.283 59.283 58.881 0.402 RESID 33 (E): CB 29.168 29.168 29.317 -0.149 RESID 33 (E): H 8.081 8.081 7.758 0.323 RESID 34 (A): N 123.236 123.236 122.242 0.994 RESID 34 (A): HA 3.930 3.930 4.000 -0.070 RESID 34 (A): C 179.129 179.129 178.694 0.435 RESID 34 (A): CA 55.367 55.367 54.853 0.514 RESID 34 (A): CB 18.810 18.810 18.501 0.309 RESID 34 (A): H 8.319 8.319 7.771 0.548 RESID 35 (L): N 117.635 117.635 118.291 -0.656 RESID 35 (L): HA 4.015 4.015 3.999 0.016 RESID 35 (L): C 177.772 177.772 179.488 -1.716 RESID 35 (L): CA 58.222 58.222 57.522 0.701 RESID 35 (L): CB 42.139 42.139 42.077 0.062 RESID 35 (L): H 8.384 8.384 7.503 0.881 RESID 36 (A): N 117.942 117.942 121.911 -3.969 RESID 36 (A): HA 4.234 4.234 3.922 0.312 RESID 36 (A): C 178.195 178.195 178.506 -0.311 RESID 36 (A): CA 53.510 53.510 54.898 -1.388 RESID 36 (A): CB 18.836 18.836 18.236 0.600 RESID 36 (A): H 7.339 7.339 7.878 -0.539 RESID 37 (H): N 114.226 114.226 116.457 -2.231 RESID 37 (H): HA 4.694 4.694 4.434 0.260 RESID 37 (H): C 174.813 174.813 174.796 0.017 RESID 37 (H): CA 56.789 56.789 56.611 0.178 RESID 37 (H): CB 30.662 30.662 29.378 1.284 RESID 37 (H): H 7.760 7.760 8.310 -0.550 RESID 38 (A): N 119.065 119.065 122.124 -3.059 RESID 38 (A): HA 4.227 4.227 4.317 -0.090 RESID 38 (A): C 177.277 177.277 176.778 0.499 RESID 38 (A): CA 54.329 54.329 52.096 2.233 RESID 38 (A): CB 19.515 19.515 20.610 -1.095 RESID 38 (A): H 8.088 8.088 7.920 0.168 RESID 39 (D): N 116.841 116.841 119.786 -2.945 RESID 39 (D): HA 4.613 4.613 4.157 0.456 RESID 39 (D): C 176.150 176.150 177.026 -0.876 RESID 39 (D): CA 53.718 53.718 55.548 -1.830 RESID 39 (D): CB 38.660 38.660 39.056 -0.396 RESID 39 (D): H 8.227 8.227 7.790 0.437 RESID 40 (A): N 132.040 132.040 121.384 10.656 RESID 40 (A): HA 4.176 4.176 3.873 0.303 RESID 40 (A): C 177.622 177.622 178.747 -1.125 RESID 40 (A): CA 54.476 54.476 54.686 -0.210 RESID 40 (A): CB 19.615 19.615 18.754 0.861 RESID 40 (A): H 8.234 8.234 8.369 -0.135 RESID 41 (N): N 112.590 112.590 117.015 -4.425 RESID 41 (N): HA 4.787 4.787 4.664 0.123 RESID 41 (N): C 174.023 174.023 174.259 -0.236 RESID 41 (N): CA 51.556 51.556 52.855 -1.299 RESID 41 (N): CB 36.952 36.952 38.738 -1.786 RESID 41 (N): H 7.773 7.773 8.312 -0.539 RESID 42 (A): N 120.067 120.067 122.586 -2.519 RESID 42 (A): HA 3.995 3.995 4.101 -0.106 RESID 42 (A): C 175.449 175.449 177.232 -1.783 RESID 42 (A): CA 53.334 53.334 53.274 0.060 RESID 42 (A): CB 17.114 17.114 16.855 0.259 RESID 42 (A): H 7.826 7.826 7.820 0.006 RESID 43 (D): N 116.878 116.878 117.959 -1.081 RESID 43 (D): HA 4.804 4.804 4.593 0.211 RESID 43 (D): C 178.263 178.263 176.467 1.796 RESID 43 (D): CA 52.957 52.957 53.279 -0.322 RESID 43 (D): CB 41.009 41.009 41.688 -0.679 RESID 43 (D): H 8.054 8.054 8.389 -0.335 RESID 44 (Q): N 116.908 116.908 114.084 2.824 RESID 44 (Q): HA 3.813 3.813 3.804 0.009 RESID 44 (Q): C 173.903 173.903 173.432 0.471 RESID 44 (Q): CA 58.407 58.407 57.062 1.345 RESID 44 (Q): CB 25.863 25.863 26.762 -0.899 RESID 44 (Q): H 9.812 9.812 8.574 1.238 RESID 45 (H): N 116.093 116.093 115.577 0.516 RESID 45 (H): HA 4.691 4.691 4.902 -0.211 RESID 45 (H): C 172.739 172.739 174.459 -1.720 RESID 45 (H): CA 54.059 54.059 54.794 -0.735 RESID 45 (H): CB 30.756 30.756 32.724 -1.968 RESID 45 (H): H 8.297 8.297 7.665 0.632 RESID 46 (L): N 127.499 127.499 126.219 1.280 RESID 46 (L): HA 5.390 5.390 5.007 0.383 RESID 46 (L): C 175.125 175.125 175.877 -0.752 RESID 46 (L): CA 53.152 53.152 53.556 -0.404 RESID 46 (L): CB 42.793 42.793 43.109 -0.316 RESID 46 (L): H 8.900 8.900 8.510 0.390 RESID 47 (D): N 126.851 126.851 124.397 2.454 RESID 47 (D): HA 5.139 5.139 4.886 0.253 RESID 47 (D): C 175.732 175.732 177.211 -1.479 RESID 47 (D): CA 54.130 54.130 53.075 1.055 RESID 47 (D): CB 41.943 41.943 43.170 -1.227 RESID 47 (D): H 9.149 9.149 8.497 0.652 RESID 48 (F): N 119.637 119.637 121.981 -2.344 RESID 48 (F): HA 3.546 3.546 4.345 -0.799 RESID 48 (F): C 175.740 175.740 177.373 -1.633 RESID 48 (F): CA 62.782 62.782 62.361 0.421 RESID 48 (F): CB 38.672 38.672 39.537 -0.865 RESID 48 (F): H 8.240 8.240 9.182 -0.942 RESID 49 (D): N 117.321 117.321 118.279 -0.958 RESID 49 (D): HA 4.256 4.256 4.393 -0.137 RESID 49 (D): C 178.782 178.782 179.080 -0.298 RESID 49 (D): CA 58.069 58.069 58.098 -0.029 RESID 49 (D): CB 40.422 40.422 40.009 0.413 RESID 49 (D): H 8.548 8.548 8.407 0.141 RESID 50 (E): N 120.846 120.846 121.013 -0.167 RESID 50 (E): HA 4.024 4.024 4.058 -0.034 RESID 50 (E): C 179.413 179.413 178.877 0.536 RESID 50 (E): CA 59.225 59.225 59.131 0.094 RESID 50 (E): CB 29.976 29.976 29.524 0.452 RESID 50 (E): H 8.148 8.148 7.900 0.248 RESID 51 (W): N 121.220 121.220 121.445 -0.225 RESID 51 (W): HA 4.102 4.102 4.210 -0.108 RESID 51 (W): C 174.989 174.989 178.088 -3.099 RESID 51 (W): CA 59.697 59.697 60.433 -0.736 RESID 51 (W): CB 30.331 30.331 29.727 0.604 RESID 51 (W): H 8.102 8.102 7.961 0.141 RESID 52 (R): N 117.403 117.403 119.798 -2.395 RESID 52 (R): HA 3.472 3.472 3.767 -0.295 RESID 52 (R): C 177.176 177.176 178.565 -1.389 RESID 52 (R): CA 59.421 59.421 60.297 -0.876 RESID 52 (R): CB 29.386 29.386 30.141 -0.755 RESID 52 (R): H 8.829 8.829 8.800 0.029 RESID 53 (Q): N 116.854 116.854 117.980 -1.126 RESID 53 (Q): HA 3.928 3.928 3.990 -0.062 RESID 53 (Q): C 177.910 177.910 178.020 -0.110 RESID 53 (Q): CA 59.160 59.160 59.269 -0.109 RESID 53 (Q): CB 28.214 28.214 28.664 -0.450 RESID 53 (Q): H 8.102 8.102 8.469 -0.366 RESID 54 (E): N 118.214 118.214 120.618 -2.404 RESID 54 (E): HA 4.035 4.035 4.040 -0.005 RESID 54 (E): C 177.416 177.416 178.649 -1.233 RESID 54 (E): CA 58.554 58.554 58.809 -0.255 RESID 54 (E): CB 29.089 29.089 29.224 -0.135 RESID 54 (E): H 7.335 7.335 7.918 -0.583 RESID 55 (L): N 117.158 117.158 119.081 -1.923 RESID 55 (L): HA 3.719 3.719 3.961 -0.242 RESID 55 (L): C 179.531 179.531 179.070 0.461 RESID 55 (L): CA 58.197 58.197 57.863 0.334 RESID 55 (L): CB 40.950 40.950 41.851 -0.901 RESID 55 (L): H 7.808 7.808 8.055 -0.247 RESID 56 (K): N 122.361 122.361 121.776 0.585 RESID 56 (K): HA 4.152 4.152 4.279 -0.127 RESID 56 (K): C 180.894 180.894 178.767 2.127 RESID 56 (K): CA 59.120 59.120 59.476 -0.356 RESID 56 (K): CB 30.939 30.939 32.140 -1.201 RESID 56 (K): H 9.053 9.053 8.330 0.723 RESID 57 (C): N 119.075 119.075 115.648 3.427 RESID 57 (C): HA 4.272 4.272 4.208 0.064 RESID 57 (C): C 175.341 175.341 176.103 -0.762 RESID 57 (C): CA 62.333 62.333 61.587 0.746 RESID 57 (C): CB 26.138 26.138 27.414 -1.276 RESID 57 (C): H 7.613 7.613 7.678 -0.065 RESID 58 (R): N 117.365 117.365 119.959 -2.594 RESID 58 (R): HA 4.284 4.284 4.263 0.021 RESID 58 (R): C 175.407 175.407 176.660 -1.253 RESID 58 (R): CA 56.137 56.137 55.556 0.581 RESID 58 (R): CB 31.128 31.128 29.888 1.240 RESID 58 (R): H 7.015 7.015 7.891 -0.876 RESID 59 (G): N 106.720 106.720 107.152 -0.432 RESID 59 (G): C 174.308 174.308 174.962 -0.654 RESID 59 (G): CA 45.858 45.858 45.106 0.752 RESID 59 (G): H 7.709 7.709 8.161 -0.452 RESID 60 (H): N 119.631 119.631 121.877 -2.246 RESID 60 (H): HA 4.358 4.358 4.408 -0.050 RESID 60 (H): C 173.943 173.943 174.426 -0.483 RESID 60 (H): CA 56.935 56.935 56.336 0.599 RESID 60 (H): CB 31.979 31.979 29.851 2.128 RESID 60 (H): H 7.755 7.755 7.600 0.155 RESID 61 (A): N 124.465 124.465 126.923 -2.458 RESID 61 (A): HA 4.401 4.401 4.524 -0.123 RESID 61 (A): C 178.070 178.070 177.836 0.234 RESID 61 (A): CA 51.535 51.535 50.496 1.038 RESID 61 (A): CB 19.539 19.539 20.652 -1.113 RESID 61 (A): H 9.006 9.006 8.595 0.411 RESID 62 (D): N 122.759 122.759 120.075 2.684 RESID 62 (D): HA 4.352 4.352 4.548 -0.196 RESID 62 (D): C 177.766 177.766 177.255 0.511 RESID 62 (D): CA 58.374 58.374 56.808 1.566 RESID 62 (D): CB 40.571 40.571 40.720 -0.149 RESID 62 (D): H 8.821 8.821 8.787 0.034 RESID 63 (A): N 119.694 119.694 121.986 -2.292 RESID 63 (A): HA 4.210 4.210 4.240 -0.030 RESID 63 (A): C 179.880 179.880 179.593 0.287 RESID 63 (A): CA 55.418 55.418 54.503 0.915 RESID 63 (A): CB 18.429 18.429 18.869 -0.440 RESID 63 (A): H 8.954 8.954 8.027 0.927 RESID 64 (D): N 117.916 117.916 120.055 -2.139 RESID 64 (D): HA 4.653 4.653 4.529 0.124 RESID 64 (D): C 176.980 176.980 178.301 -1.321 RESID 64 (D): CA 57.036 57.036 56.315 0.721 RESID 64 (D): CB 41.202 41.202 40.464 0.738 RESID 64 (D): H 7.099 7.099 8.291 -1.192 RESID 65 (I): N 120.397 120.397 121.536 -1.139 RESID 65 (I): HA 3.586 3.586 3.841 -0.255 RESID 65 (I): C 178.703 178.703 176.944 1.759 RESID 65 (I): CA 66.401 66.401 63.958 2.443 RESID 65 (I): CB 38.499 38.499 38.374 0.125 RESID 65 (I): H 8.080 8.080 7.890 0.190 RESID 66 (E): N 117.963 117.963 119.502 -1.539 RESID 66 (E): HA 4.387 4.387 4.215 0.172 RESID 66 (E): C 177.375 177.375 178.614 -1.239 RESID 66 (E): CA 59.366 59.366 59.207 0.159 RESID 66 (E): CB 30.049 30.049 29.266 0.783 RESID 66 (E): H 8.165 8.165 7.834 0.331 RESID 67 (A): N 120.960 120.960 121.761 -0.801 RESID 67 (A): HA 4.236 4.236 4.235 0.001 RESID 67 (A): C 180.744 180.744 179.980 0.764 RESID 67 (A): CA 55.636 55.636 55.136 0.500 RESID 67 (A): CB 18.831 18.831 18.555 0.276 RESID 67 (A): H 8.077 8.077 8.094 -0.017 RESID 68 (V): N 117.138 117.138 118.618 -1.480 RESID 68 (V): HA 3.888 3.888 3.698 0.190 RESID 68 (V): C 175.871 175.871 177.823 -1.952 RESID 68 (V): CA 66.475 66.475 65.902 0.573 RESID 68 (V): CB 32.470 32.470 31.440 1.030 RESID 68 (V): H 8.372 8.372 7.549 0.823 RESID 69 (F): N 118.918 118.918 120.043 -1.125 RESID 69 (F): HA 3.349 3.349 3.844 -0.495 RESID 69 (F): C 176.386 176.386 176.793 -0.407 RESID 69 (F): CA 62.485 62.485 62.339 0.146 RESID 69 (F): CB 40.002 40.002 38.972 1.030 RESID 69 (F): H 7.302 7.302 8.130 -0.828 RESID 70 (A): N 116.542 116.542 119.211 -2.669 RESID 70 (A): HA 4.118 4.118 4.274 -0.156 RESID 70 (A): C 179.117 179.117 179.038 0.079 RESID 70 (A): CA 54.509 54.509 54.301 0.208 RESID 70 (A): CB 18.233 18.233 18.198 0.035 RESID 70 (A): H 8.567 8.567 7.818 0.749 RESID 71 (K): N 116.072 116.072 118.128 -2.056 RESID 71 (K): HA 3.768 3.768 4.000 -0.232 RESID 71 (K): C 176.435 176.435 177.881 -1.446 RESID 71 (K): CA 58.544 58.544 59.068 -0.524 RESID 71 (K): CB 32.317 32.317 32.610 -0.293 RESID 71 (K): H 7.352 7.352 7.526 -0.174 RESID 72 (Y): N 113.508 113.508 116.964 -3.456 RESID 72 (Y): HA 4.243 4.243 4.548 -0.305 RESID 72 (Y): C 174.345 174.345 176.221 -1.876 RESID 72 (Y): CA 59.557 59.557 58.834 0.723 RESID 72 (Y): CB 39.485 39.485 40.127 -0.641 RESID 72 (Y): H 6.797 6.797 7.586 -0.789 RESID 73 (D): N 121.763 121.763 121.772 -0.009 RESID 73 (D): HA 4.600 4.600 4.524 0.076 RESID 73 (D): C 177.003 177.003 177.239 -0.236 RESID 73 (D): CA 52.501 52.501 55.064 -2.563 RESID 73 (D): CB 39.143 39.143 39.325 -0.182 RESID 73 (D): H 7.467 7.467 8.410 -0.943 RESID 74 (V): N 123.097 123.097 121.006 2.091 RESID 74 (V): HA 3.694 3.694 3.884 -0.190 RESID 74 (V): C 177.063 177.063 176.368 0.695 RESID 74 (V): CA 65.443 65.443 64.019 1.424 RESID 74 (V): CB 31.830 31.830 31.886 -0.056 RESID 74 (V): H 7.806 7.806 8.630 -0.824 RESID 75 (D): N 115.890 115.890 117.909 -2.019 RESID 75 (D): HA 4.591 4.591 4.539 0.052 RESID 75 (D): C 177.265 177.265 177.327 -0.062 RESID 75 (D): CA 52.888 52.888 55.030 -2.142 RESID 75 (D): CB 39.712 39.712 40.507 -0.795 RESID 75 (D): H 7.994 7.994 8.037 -0.043 RESID 76 (G): N 108.483 108.483 108.513 -0.030 RESID 76 (G): C 174.058 174.058 174.894 -0.836 RESID 76 (G): CA 47.482 47.482 46.511 0.971 RESID 76 (G): H 7.494 7.494 7.850 -0.356 RESID 77 (D): N 120.352 120.352 119.562 0.790 RESID 77 (D): HA 4.482 4.482 4.468 0.014 RESID 77 (D): C 175.620 175.620 176.923 -1.303 RESID 77 (D): CA 53.702 53.702 53.856 -0.154 RESID 77 (D): CB 40.157 40.157 39.951 0.206 RESID 77 (D): H 8.169 8.169 8.387 -0.218 RESID 78 (R): N 115.656 115.656 114.079 1.577 RESID 78 (R): HA 3.867 3.867 4.040 -0.173 RESID 78 (R): C 174.695 174.695 174.523 0.172 RESID 78 (R): CA 55.788 55.788 58.032 -2.244 RESID 78 (R): CB 25.034 25.034 28.050 -3.016 RESID 78 (R): H 10.455 10.455 7.924 2.531 RESID 79 (V): N 118.797 118.797 116.357 2.440 RESID 79 (V): HA 4.678 4.678 4.392 0.286 RESID 79 (V): C 174.286 174.286 174.078 0.208 RESID 79 (V): CA 61.194 61.194 60.637 0.557 RESID 79 (V): CB 36.221 36.221 35.716 0.505 RESID 79 (V): H 8.031 8.031 8.226 -0.195 RESID 80 (L): N 126.993 126.993 124.506 2.487 RESID 80 (L): HA 5.448 5.448 4.701 0.747 RESID 80 (L): C 176.805 176.805 175.544 1.261 RESID 80 (L): CA 52.343 52.343 53.196 -0.853 RESID 80 (L): CB 42.241 42.241 45.905 -3.664 RESID 80 (L): H 9.281 9.281 8.757 0.524 RESID 81 (D): N 130.050 130.050 122.288 7.762 RESID 81 (D): HA 4.399 4.399 4.731 -0.332 RESID 81 (D): C 174.998 174.998 177.494 -2.496 RESID 81 (D): CA 52.548 52.548 54.435 -1.887 RESID 81 (D): CB 40.266 40.266 41.705 -1.439 RESID 81 (D): H 9.641 9.641 8.500 1.141 RESID 82 (A): N 120.186 120.186 123.036 -2.850 RESID 82 (A): HA 3.877 3.877 3.907 -0.030 RESID 82 (A): C 179.744 179.744 179.246 0.498 RESID 82 (A): CA 56.312 56.312 54.770 1.542 RESID 82 (A): CB 18.493 18.493 18.549 -0.056 RESID 82 (A): H 8.685 8.685 8.393 0.292 RESID 83 (E): N 119.451 119.451 118.881 0.570 RESID 83 (E): HA 4.057 4.057 3.958 0.099 RESID 83 (E): C 179.015 179.015 178.154 0.861 RESID 83 (E): CA 59.688 59.688 59.056 0.632 RESID 83 (E): CB 29.435 29.435 28.986 0.449 RESID 83 (E): H 8.059 8.059 8.357 -0.298 RESID 84 (E): N 122.603 122.603 119.361 3.242 RESID 84 (E): HA 4.195 4.195 3.896 0.299 RESID 84 (E): C 179.925 179.925 178.501 1.424 RESID 84 (E): CA 59.125 59.125 58.705 0.420 RESID 84 (E): CB 30.051 30.051 29.241 0.810 RESID 84 (E): H 8.833 8.833 8.163 0.670 RESID 85 (Q): N 116.738 116.738 118.434 -1.696 RESID 85 (Q): HA 3.646 3.646 3.957 -0.311 RESID 85 (Q): C 177.177 177.177 178.226 -1.049 RESID 85 (Q): CA 59.672 59.672 58.941 0.731 RESID 85 (Q): CB 30.205 30.205 28.559 1.646 RESID 85 (Q): H 8.661 8.661 7.509 1.152 RESID 86 (M): N 119.303 119.303 118.596 0.707 RESID 86 (M): HA 4.121 4.121 3.944 0.177 RESID 86 (M): C 178.198 178.198 178.427 -0.229 RESID 86 (M): CA 58.602 58.602 59.210 -0.608 RESID 86 (M): CB 32.195 32.195 32.232 -0.037 RESID 86 (M): H 7.863 7.863 7.643 0.220 RESID 87 (K): N 120.999 120.999 119.368 1.631 RESID 87 (K): HA 4.080 4.080 4.106 -0.026 RESID 87 (K): C 178.301 178.301 179.273 -0.972 RESID 87 (K): CA 59.559 59.559 59.527 0.032 RESID 87 (K): CB 32.134 32.134 32.248 -0.115 RESID 87 (K): H 7.971 7.971 7.464 0.507 RESID 88 (M): N 120.163 120.163 119.022 1.141 RESID 88 (M): HA 3.152 3.152 3.937 -0.785 RESID 88 (M): C 176.828 176.828 178.076 -1.248 RESID 88 (M): CA 59.516 59.516 59.487 0.029 RESID 88 (M): CB 33.035 33.035 32.287 0.748 RESID 88 (M): H 7.725 7.725 8.272 -0.547 RESID 89 (A): N 120.452 120.452 121.107 -0.655 RESID 89 (A): HA 3.816 3.816 3.809 0.007 RESID 89 (A): C 179.877 179.877 179.555 0.322 RESID 89 (A): CA 55.585 55.585 55.185 0.400 RESID 89 (A): CB 17.914 17.914 17.935 -0.021 RESID 89 (A): H 8.520 8.520 7.947 0.573 RESID 90 (H): N 115.747 115.747 116.864 -1.117 RESID 90 (H): HA 4.399 4.399 4.182 0.217 RESID 90 (H): C 177.237 177.237 177.605 -0.368 RESID 90 (H): CA 58.572 58.572 59.373 -0.801 RESID 90 (H): CB 28.553 28.553 29.661 -1.108 RESID 90 (H): H 8.152 8.152 7.671 0.481 RESID 91 (D): N 122.050 122.050 120.668 1.382 RESID 91 (D): HA 4.505 4.505 4.434 0.071 RESID 91 (D): C 178.749 178.749 178.572 0.177 RESID 91 (D): CA 57.189 57.189 57.398 -0.208 RESID 91 (D): CB 40.544 40.544 40.897 -0.353 RESID 91 (D): H 8.333 8.333 8.809 -0.476 RESID 92 (L): N 119.993 119.993 119.726 0.267 RESID 92 (L): HA 4.008 4.008 4.051 -0.043 RESID 92 (L): C 177.901 177.901 179.839 -1.938 RESID 92 (L): CA 57.871 57.871 57.834 0.037 RESID 92 (L): CB 41.528 41.528 41.977 -0.449 RESID 92 (L): H 8.593 8.593 8.489 0.104 RESID 93 (E): N 118.549 118.549 119.051 -0.502 RESID 93 (E): HA 3.991 3.991 4.133 -0.142 RESID 93 (E): C 178.558 178.558 179.440 -0.882 RESID 93 (E): CA 58.924 58.924 59.316 -0.392 RESID 93 (E): CB 29.191 29.191 28.944 0.247 RESID 93 (E): H 7.818 7.818 7.861 -0.043 RESID 94 (G): N 106.996 106.996 107.406 -0.410 RESID 94 (G): C 175.242 175.242 176.584 -1.342 RESID 94 (G): CA 46.744 46.744 47.243 -0.499 RESID 94 (G): H 7.838 7.838 8.629 -0.791 RESID 95 (Q): N 120.723 120.723 119.449 1.274 RESID 95 (Q): HA 4.228 4.228 4.345 -0.117 RESID 95 (Q): C 177.468 177.468 178.415 -0.947 RESID 95 (Q): CA 57.927 57.927 57.727 0.199 RESID 95 (Q): CB 29.300 29.300 28.961 0.339 RESID 95 (Q): H 8.022 8.022 7.945 0.077 RESID 96 (K): N 120.649 120.649 120.860 -0.211 RESID 96 (K): HA 3.966 3.966 4.006 -0.040 RESID 96 (K): C 177.012 177.012 178.767 -1.755 RESID 96 (K): CA 59.145 59.145 59.087 0.059 RESID 96 (K): CB 32.530 32.530 32.017 0.513 RESID 96 (K): H 8.360 8.360 7.348 1.012 RESID 97 (S): N 114.589 114.589 114.327 0.262 RESID 97 (S): HA 4.323 4.323 4.198 0.125 RESID 97 (S): C 175.141 175.141 176.453 -1.312 RESID 97 (S): CA 60.369 60.369 62.116 -1.747 RESID 97 (S): CB 63.300 63.300 62.691 0.609 RESID 97 (S): H 8.189 8.189 7.966 0.223 RESID 98 (D): N 121.767 121.767 122.064 -0.297 RESID 98 (D): HA 4.552 4.552 4.422 0.130 RESID 98 (D): C 177.274 177.274 178.759 -1.485 RESID 98 (D): CA 56.143 56.143 57.098 -0.955 RESID 98 (D): CB 40.952 40.952 40.415 0.537 RESID 98 (D): H 8.084 8.084 7.759 0.325 RESID 99 (L): N 120.708 120.708 120.424 0.284 RESID 99 (L): HA 4.172 4.172 4.181 -0.009 RESID 99 (L): C 177.628 177.628 178.852 -1.224 RESID 99 (L): CA 57.048 57.048 57.107 -0.059 RESID 99 (L): CB 42.017 42.017 41.100 0.917 RESID 99 (L): H 7.976 7.976 7.538 0.438 RESID 100 (N): N 117.979 117.979 118.865 -0.886 RESID 100 (N): HA 4.597 4.597 4.341 0.256 RESID 100 (N): C 176.322 176.322 177.332 -1.010 RESID 100 (N): CA 54.742 54.742 56.661 -1.919 RESID 100 (N): CB 38.248 38.248 38.593 -0.345 RESID 100 (N): H 8.403 8.403 8.662 -0.259 RESID 101 (N): N 119.113 119.113 117.758 1.355 RESID 101 (N): HA 4.631 4.631 4.506 0.125 RESID 101 (N): C 175.721 175.721 177.243 -1.522 RESID 101 (N): CA 54.642 54.642 55.171 -0.529 RESID 101 (N): CB 38.481 38.481 38.491 -0.010 RESID 101 (N): H 8.213 8.213 7.855 0.358 RESID 102 (Q): N 120.008 120.008 119.329 0.679 RESID 102 (Q): HA 4.225 4.225 4.085 0.140 RESID 102 (Q): C 176.870 176.870 177.339 -0.469 RESID 102 (Q): CA 57.481 57.481 58.519 -1.038 RESID 102 (Q): CB 29.399 29.399 28.972 0.427 RESID 102 (Q): H 8.163 8.163 7.638 0.525 RESID 103 (L): N 121.333 121.333 115.396 5.937 RESID 103 (L): HA 4.209 4.209 4.345 -0.136 RESID 103 (L): C 177.379 177.379 175.872 1.507 RESID 103 (L): CA 56.212 56.212 54.422 1.790 RESID 103 (L): CB 42.200 42.200 42.275 -0.075 RESID 103 (L): H 8.287 8.287 8.000 0.287 RESID 104 (A): N 122.897 122.897 120.701 2.196 RESID 104 (A): HA 4.251 4.251 3.997 0.254 RESID 104 (A): C 177.573 177.573 177.554 0.019 RESID 104 (A): CA 53.281 53.281 53.075 0.206 RESID 104 (A): CB 18.990 18.990 18.279 0.711 RESID 104 (A): H 7.949 7.949 6.983 0.966 RESID 105 (E): N 117.921 117.921 118.676 -0.755 RESID 105 (E): HA 4.278 4.278 3.903 0.375 RESID 105 (E): C 175.855 175.855 176.750 -0.895 RESID 105 (E): CA 56.654 56.654 58.708 -2.054 RESID 105 (E): CB 30.095 30.095 29.619 0.476 RESID 105 (E): H 7.961 7.961 8.624 -0.663 RESID 106 (L): N 121.805 121.805 118.995 2.810 RESID 106 (L): HA 4.345 4.345 4.020 0.325 RESID 106 (L): C 176.249 176.249 175.878 0.371 RESID 106 (L): CA 55.314 55.314 54.611 0.703 RESID 106 (L): CB 42.585 42.585 41.488 1.097 RESID 106 (L): H 7.919 7.919 8.521 -0.602 N HA C CA CB H RESID 14 (L): -3.104 0.060 -0.849 0.471 0.129 0.339 RESID 15 (V): 0.325 0.038 ----- 0.203 1.020 0.002 RESID 16 (P): ----- -0.003 0.307 -0.126 -0.113 ----- RESID 17 (R): 0.013 -0.012 -0.162 0.648 -0.064 0.104 RESID 18 (G): 2.534 ----- -1.312 0.587 ----- 0.122 RESID 19 (S): -1.532 0.152 -0.544 -0.325 0.446 -0.515 RESID 20 (H): -1.726 0.278 -1.825 -2.388 -0.251 -0.043 RESID 21 (M): 2.120 0.222 -1.780 -0.811 1.069 0.414 RESID 22 (A): 3.019 0.253 -2.001 -1.346 1.045 0.379 RESID 23 (S): 0.481 0.288 -1.084 -1.870 0.779 0.565 RESID 24 (K): 2.593 0.143 -2.468 0.007 0.170 0.388 RESID 25 (R): 1.616 -0.093 -1.447 -0.054 -0.426 -0.032 RESID 26 (D): 1.215 0.082 0.203 -0.436 -0.164 0.357 RESID 27 (K): 3.125 0.218 -0.705 0.301 0.733 0.528 RESID 28 (I): -1.377 -0.026 -0.881 0.111 0.430 0.121 RESID 29 (A): -0.179 0.475 0.228 -0.459 0.375 0.395 RESID 30 (D): -0.128 -0.152 -0.772 1.136 1.167 0.519 RESID 31 (I): -1.666 -0.076 -0.490 0.028 -0.893 -0.374 RESID 32 (Q): -0.502 0.040 0.902 0.347 0.839 -0.102 RESID 33 (E): 0.746 0.088 -0.539 0.402 -0.149 0.323 RESID 34 (A): 0.994 -0.070 0.435 0.514 0.309 0.548 RESID 35 (L): -0.656 0.016 -1.716 0.701 0.062 0.881 RESID 36 (A): -3.969 0.312 -0.311 -1.388 0.600 -0.539 RESID 37 (H): -2.231 0.260 0.017 0.178 1.284 -0.550 RESID 38 (A): -3.059 -0.090 0.499 2.233 -1.095 0.168 RESID 39 (D): -2.945 0.456 -0.876 -1.830 -0.396 0.437 RESID 40 (A): 10.656 0.303 -1.125 -0.210 0.861 -0.135 RESID 41 (N): -4.425 0.123 -0.236 -1.299 -1.786 -0.539 RESID 42 (A): -2.519 -0.106 -1.783 0.060 0.259 0.006 RESID 43 (D): -1.081 0.211 1.796 -0.322 -0.679 -0.335 RESID 44 (Q): 2.824 0.009 0.471 1.345 -0.899 1.238 RESID 45 (H): 0.516 -0.211 -1.720 -0.735 -1.968 0.632 RESID 46 (L): 1.280 0.383 -0.752 -0.404 -0.316 0.390 RESID 47 (D): 2.454 0.253 -1.479 1.055 -1.227 0.652 RESID 48 (F): -2.344 -0.799 -1.633 0.421 -0.865 -0.942 RESID 49 (D): -0.958 -0.137 -0.298 -0.029 0.413 0.141 RESID 50 (E): -0.167 -0.034 0.536 0.094 0.452 0.248 RESID 51 (W): -0.225 -0.108 -3.099 -0.736 0.604 0.141 RESID 52 (R): -2.395 -0.295 -1.389 -0.876 -0.755 0.029 RESID 53 (Q): -1.126 -0.062 -0.110 -0.109 -0.450 -0.366 RESID 54 (E): -2.404 -0.005 -1.233 -0.255 -0.135 -0.583 RESID 55 (L): -1.923 -0.242 0.461 0.334 -0.901 -0.247 RESID 56 (K): 0.585 -0.127 2.127 -0.356 -1.201 0.723 RESID 57 (C): 3.427 0.064 -0.762 0.746 -1.276 -0.065 RESID 58 (R): -2.594 0.021 -1.253 0.581 1.240 -0.876 RESID 59 (G): -0.432 ----- -0.654 0.752 ----- -0.452 RESID 60 (H): -2.246 -0.050 -0.483 0.599 2.128 0.155 RESID 61 (A): -2.458 -0.123 0.234 1.038 -1.113 0.411 RESID 62 (D): 2.684 -0.196 0.511 1.566 -0.149 0.034 RESID 63 (A): -2.292 -0.030 0.287 0.915 -0.440 0.927 RESID 64 (D): -2.139 0.124 -1.321 0.721 0.738 -1.192 RESID 65 (I): -1.139 -0.255 1.759 2.443 0.125 0.190 RESID 66 (E): -1.539 0.172 -1.239 0.159 0.783 0.331 RESID 67 (A): -0.801 0.001 0.764 0.500 0.276 -0.017 RESID 68 (V): -1.480 0.190 -1.952 0.573 1.030 0.823 RESID 69 (F): -1.125 -0.495 -0.407 0.146 1.030 -0.828 RESID 70 (A): -2.669 -0.156 0.079 0.208 0.035 0.749 RESID 71 (K): -2.056 -0.232 -1.446 -0.524 -0.293 -0.174 RESID 72 (Y): -3.456 -0.305 -1.876 0.723 -0.641 -0.789 RESID 73 (D): -0.009 0.076 -0.236 -2.563 -0.182 -0.943 RESID 74 (V): 2.091 -0.190 0.695 1.424 -0.056 -0.824 RESID 75 (D): -2.019 0.052 -0.062 -2.142 -0.795 -0.043 RESID 76 (G): -0.030 ----- -0.836 0.971 ----- -0.356 RESID 77 (D): 0.790 0.014 -1.303 -0.154 0.206 -0.218 RESID 78 (R): 1.577 -0.173 0.172 -2.244 -3.016 2.531 RESID 79 (V): 2.440 0.286 0.208 0.557 0.505 -0.195 RESID 80 (L): 2.487 0.747 1.261 -0.853 -3.664 0.524 RESID 81 (D): 7.762 -0.332 -2.496 -1.887 -1.439 1.141 RESID 82 (A): -2.850 -0.030 0.498 1.542 -0.056 0.292 RESID 83 (E): 0.570 0.099 0.861 0.632 0.449 -0.298 RESID 84 (E): 3.242 0.299 1.424 0.420 0.810 0.670 RESID 85 (Q): -1.696 -0.311 -1.049 0.731 1.646 1.152 RESID 86 (M): 0.707 0.177 -0.229 -0.608 -0.037 0.220 RESID 87 (K): 1.631 -0.026 -0.972 0.032 -0.115 0.507 RESID 88 (M): 1.141 -0.785 -1.248 0.029 0.748 -0.547 RESID 89 (A): -0.655 0.007 0.322 0.400 -0.021 0.573 RESID 90 (H): -1.117 0.217 -0.368 -0.801 -1.108 0.481 RESID 91 (D): 1.382 0.071 0.177 -0.208 -0.353 -0.476 RESID 92 (L): 0.267 -0.043 -1.938 0.037 -0.449 0.104 RESID 93 (E): -0.502 -0.142 -0.882 -0.392 0.247 -0.043 RESID 94 (G): -0.410 ----- -1.342 -0.499 ----- -0.791 RESID 95 (Q): 1.274 -0.117 -0.947 0.199 0.339 0.077 RESID 96 (K): -0.211 -0.040 -1.755 0.059 0.513 1.012 RESID 97 (S): 0.262 0.125 -1.312 -1.747 0.609 0.223 RESID 98 (D): -0.297 0.130 -1.485 -0.955 0.537 0.325 RESID 99 (L): 0.284 -0.009 -1.224 -0.059 0.917 0.438 RESID 100 (N): -0.886 0.256 -1.010 -1.919 -0.345 -0.259 RESID 101 (N): 1.355 0.125 -1.522 -0.529 -0.010 0.358 RESID 102 (Q): 0.679 0.140 -0.469 -1.038 0.427 0.525 RESID 103 (L): 5.937 -0.136 1.507 1.790 -0.075 0.287 RESID 104 (A): 2.196 0.254 0.019 0.206 0.711 0.966 RESID 105 (E): -0.755 0.375 -0.895 -2.054 0.476 -0.663 RESID 106 (L): 2.810 0.325 0.371 0.703 1.097 -0.602 DATA CS_STAT_INFO N RMS: 2.381 ppm Count: 93 Average Difference: -0.042 +/- 2.394 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 97 Average Difference: -0.038 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 1.164 ppm Count: 93 Average Difference: 0.554 +/- 1.029 ppm DATA CS_STAT_INFO CA RMS: 0.999 ppm Count: 94 Average Difference: 0.045 +/- 1.003 ppm DATA CS_STAT_INFO CB RMS: 0.920 ppm Count: 89 Average Difference: -0.003 +/- 0.925 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 93 Average Difference: -0.117 +/- 0.585 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.607 110.607 109.567 1.040 RESID 13 (G): C 173.208 173.208 174.439 -1.231 RESID 13 (G): CA 45.298 45.298 44.553 0.745 RESID 13 (G): H 8.394 8.394 7.991 0.403 RESID 14 (L): N 121.598 121.598 123.153 -1.555 RESID 14 (L): HA 4.348 4.348 4.317 0.031 RESID 14 (L): C 176.527 176.527 177.316 -0.789 RESID 14 (L): CA 55.160 55.160 54.960 0.200 RESID 14 (L): CB 42.475 42.475 42.728 -0.253 RESID 14 (L): H 8.063 8.063 8.160 -0.097 RESID 15 (V): N 122.437 122.437 122.864 -0.427 RESID 15 (V): HA 4.384 4.384 4.270 0.114 RESID 15 (V): CA 59.846 59.846 60.780 -0.934 RESID 15 (V): CB 32.591 32.591 32.586 0.005 RESID 15 (V): H 8.103 8.103 8.308 -0.205 RESID 16 (P): HA 4.395 4.395 4.683 -0.288 RESID 16 (P): C 176.519 176.519 176.120 0.399 RESID 16 (P): CA 63.302 63.302 62.936 0.366 RESID 16 (P): CB 32.120 32.120 32.041 0.078 RESID 17 (R): N 121.818 121.818 125.213 -3.395 RESID 17 (R): HA 4.296 4.296 4.388 -0.092 RESID 17 (R): C 176.609 176.609 176.766 -0.157 RESID 17 (R): CA 56.689 56.689 56.261 0.428 RESID 17 (R): CB 30.802 30.802 31.647 -0.845 RESID 17 (R): H 8.491 8.491 8.423 0.068 RESID 18 (G): N 109.904 109.904 111.906 -2.002 RESID 18 (G): C 173.903 173.903 174.848 -0.945 RESID 18 (G): CA 45.649 45.649 45.493 0.156 RESID 18 (G): H 8.526 8.526 8.645 -0.119 RESID 19 (S): N 115.606 115.606 115.412 0.194 RESID 19 (S): HA 4.375 4.375 4.371 0.004 RESID 19 (S): C 174.629 174.629 175.012 -0.383 RESID 19 (S): CA 59.087 59.087 59.424 -0.337 RESID 19 (S): CB 63.703 63.703 64.836 -1.133 RESID 19 (S): H 8.143 8.143 7.859 0.284 RESID 20 (H): N 120.215 120.215 117.425 2.790 RESID 20 (H): HA 4.630 4.630 4.132 0.498 RESID 20 (H): C 175.272 175.272 176.350 -1.078 RESID 20 (H): CA 56.893 56.893 59.694 -2.801 RESID 20 (H): CB 29.460 29.460 28.502 0.958 RESID 20 (H): H 8.291 8.291 8.890 -0.599 RESID 21 (M): N 120.799 120.799 118.342 2.457 RESID 21 (M): HA 4.265 4.265 3.992 0.273 RESID 21 (M): C 175.870 175.870 177.589 -1.719 RESID 21 (M): CA 57.111 57.111 59.170 -2.059 RESID 21 (M): CB 33.032 33.032 32.633 0.399 RESID 21 (M): H 8.246 8.246 8.260 -0.014 RESID 22 (A): N 123.852 123.852 120.586 3.266 RESID 22 (A): HA 4.177 4.177 3.906 0.271 RESID 22 (A): C 177.650 177.650 179.745 -2.095 RESID 22 (A): CA 53.925 53.925 55.356 -1.431 RESID 22 (A): CB 18.800 18.800 17.996 0.804 RESID 22 (A): H 8.336 8.336 8.598 -0.262 RESID 23 (S): N 114.231 114.231 115.013 -0.782 RESID 23 (S): HA 4.401 4.401 4.007 0.394 RESID 23 (S): C 175.352 175.352 176.546 -1.194 RESID 23 (S): CA 59.401 59.401 60.892 -1.491 RESID 23 (S): CB 63.755 63.755 62.355 1.400 RESID 23 (S): H 8.204 8.204 7.915 0.289 RESID 24 (K): N 123.227 123.227 121.474 1.753 RESID 24 (K): HA 4.122 4.122 3.843 0.279 RESID 24 (K): C 177.114 177.114 178.453 -1.339 RESID 24 (K): CA 58.925 58.925 59.182 -0.257 RESID 24 (K): CB 32.610 32.610 32.398 0.212 RESID 24 (K): H 8.230 8.230 7.732 0.497 RESID 25 (R): N 120.391 120.391 116.539 3.852 RESID 25 (R): HA 3.928 3.928 4.101 -0.173 RESID 25 (R): C 177.079 177.079 178.000 -0.921 RESID 25 (R): CA 59.101 59.101 59.210 -0.109 RESID 25 (R): CB 29.590 29.590 29.706 -0.116 RESID 25 (R): H 8.292 8.292 7.767 0.525 RESID 26 (D): N 120.402 120.402 119.788 0.614 RESID 26 (D): HA 4.473 4.473 4.418 0.055 RESID 26 (D): C 177.245 177.245 178.094 -0.849 RESID 26 (D): CA 56.265 56.265 57.108 -0.843 RESID 26 (D): CB 40.426 40.426 40.546 -0.120 RESID 26 (D): H 8.260 8.260 8.081 0.179 RESID 27 (K): N 121.884 121.884 119.606 2.278 RESID 27 (K): HA 4.176 4.176 4.138 0.038 RESID 27 (K): C 177.769 177.769 178.973 -1.204 RESID 27 (K): CA 59.566 59.566 59.628 -0.062 RESID 27 (K): CB 32.658 32.658 32.296 0.362 RESID 27 (K): H 8.075 8.075 7.485 0.590 RESID 28 (I): N 118.906 118.906 116.743 2.163 RESID 28 (I): HA 3.656 3.656 3.736 -0.080 RESID 28 (I): C 176.981 176.981 177.811 -0.830 RESID 28 (I): CA 64.838 64.838 65.008 -0.170 RESID 28 (I): CB 37.761 37.761 37.245 0.516 RESID 28 (I): H 8.029 8.029 7.313 0.716 RESID 29 (A): N 122.140 122.140 124.442 -2.302 RESID 29 (A): HA 4.377 4.377 3.867 0.510 RESID 29 (A): C 179.641 179.641 179.505 0.136 RESID 29 (A): CA 54.762 54.762 55.322 -0.560 RESID 29 (A): CB 18.241 18.241 18.186 0.055 RESID 29 (A): H 8.125 8.125 8.068 0.057 RESID 30 (D): N 118.264 118.264 118.997 -0.733 RESID 30 (D): HA 4.416 4.416 4.382 0.034 RESID 30 (D): C 177.548 177.548 178.770 -1.222 RESID 30 (D): CA 57.411 57.411 57.279 0.132 RESID 30 (D): CB 42.351 42.351 40.622 1.729 RESID 30 (D): H 8.032 8.032 7.905 0.127 RESID 31 (I): N 119.877 119.877 120.795 -0.918 RESID 31 (I): HA 3.492 3.492 3.509 -0.017 RESID 31 (I): C 177.006 177.006 177.856 -0.850 RESID 31 (I): CA 64.957 64.957 64.834 0.123 RESID 31 (I): CB 37.176 37.176 37.923 -0.747 RESID 31 (I): H 8.011 8.011 8.151 -0.140 RESID 32 (Q): N 118.920 118.920 119.966 -1.046 RESID 32 (Q): HA 3.877 3.877 3.906 -0.029 RESID 32 (Q): C 178.977 178.977 178.173 0.804 RESID 32 (Q): CA 60.120 60.120 59.663 0.457 RESID 32 (Q): CB 29.352 29.352 28.666 0.686 RESID 32 (Q): H 8.545 8.545 8.657 -0.112 RESID 33 (E): N 120.014 120.014 119.981 0.033 RESID 33 (E): HA 4.065 4.065 3.922 0.143 RESID 33 (E): C 178.491 178.491 179.095 -0.604 RESID 33 (E): CA 59.283 59.283 59.377 -0.094 RESID 33 (E): CB 29.168 29.168 29.313 -0.145 RESID 33 (E): H 8.081 8.081 7.737 0.344 RESID 34 (A): N 123.236 123.236 122.415 0.821 RESID 34 (A): HA 3.930 3.930 4.029 -0.099 RESID 34 (A): C 179.129 179.129 179.054 0.075 RESID 34 (A): CA 55.367 55.367 55.045 0.322 RESID 34 (A): CB 18.810 18.810 18.485 0.324 RESID 34 (A): H 8.319 8.319 7.719 0.600 RESID 35 (L): N 117.635 117.635 119.438 -1.803 RESID 35 (L): HA 4.015 4.015 3.962 0.053 RESID 35 (L): C 177.772 177.772 179.244 -1.472 RESID 35 (L): CA 58.222 58.222 58.162 0.060 RESID 35 (L): CB 42.139 42.139 42.152 -0.013 RESID 35 (L): H 8.384 8.384 7.486 0.898 RESID 36 (A): N 117.942 117.942 122.581 -4.639 RESID 36 (A): HA 4.234 4.234 3.925 0.309 RESID 36 (A): C 178.195 178.195 179.175 -0.980 RESID 36 (A): CA 53.510 53.510 55.066 -1.556 RESID 36 (A): CB 18.836 18.836 18.156 0.680 RESID 36 (A): H 7.339 7.339 8.254 -0.915 RESID 37 (H): N 114.226 114.226 117.068 -2.842 RESID 37 (H): HA 4.694 4.694 4.512 0.182 RESID 37 (H): C 174.813 174.813 174.991 -0.178 RESID 37 (H): CA 56.789 56.789 56.661 0.128 RESID 37 (H): CB 30.662 30.662 29.071 1.591 RESID 37 (H): H 7.760 7.760 8.256 -0.496 RESID 38 (A): N 119.065 119.065 121.971 -2.906 RESID 38 (A): HA 4.227 4.227 4.264 -0.037 RESID 38 (A): C 177.277 177.277 176.336 0.941 RESID 38 (A): CA 54.329 54.329 52.317 2.012 RESID 38 (A): CB 19.515 19.515 20.711 -1.196 RESID 38 (A): H 8.088 8.088 7.812 0.276 RESID 39 (D): N 116.841 116.841 119.681 -2.840 RESID 39 (D): HA 4.613 4.613 4.188 0.425 RESID 39 (D): C 176.150 176.150 176.800 -0.650 RESID 39 (D): CA 53.718 53.718 55.216 -1.498 RESID 39 (D): CB 38.660 38.660 38.859 -0.199 RESID 39 (D): H 8.227 8.227 7.696 0.531 RESID 40 (A): N 132.040 132.040 123.629 8.411 RESID 40 (A): HA 4.176 4.176 3.926 0.250 RESID 40 (A): C 177.622 177.622 179.041 -1.419 RESID 40 (A): CA 54.476 54.476 54.367 0.109 RESID 40 (A): CB 19.615 19.615 19.089 0.526 RESID 40 (A): H 8.234 8.234 8.523 -0.289 RESID 41 (N): N 112.590 112.590 116.062 -3.472 RESID 41 (N): HA 4.787 4.787 4.579 0.208 RESID 41 (N): C 174.023 174.023 174.518 -0.495 RESID 41 (N): CA 51.556 51.556 53.013 -1.457 RESID 41 (N): CB 36.952 36.952 38.113 -1.161 RESID 41 (N): H 7.773 7.773 8.502 -0.729 RESID 42 (A): N 120.067 120.067 121.230 -1.163 RESID 42 (A): HA 3.995 3.995 4.083 -0.088 RESID 42 (A): C 175.449 175.449 177.406 -1.957 RESID 42 (A): CA 53.334 53.334 53.343 -0.009 RESID 42 (A): CB 17.114 17.114 17.545 -0.431 RESID 42 (A): H 7.826 7.826 7.876 -0.050 RESID 43 (D): N 116.878 116.878 119.603 -2.725 RESID 43 (D): HA 4.804 4.804 4.666 0.138 RESID 43 (D): C 178.263 178.263 177.318 0.945 RESID 43 (D): CA 52.957 52.957 53.889 -0.932 RESID 43 (D): CB 41.009 41.009 41.136 -0.127 RESID 43 (D): H 8.054 8.054 8.168 -0.114 RESID 44 (Q): N 116.908 116.908 111.902 5.006 RESID 44 (Q): HA 3.813 3.813 3.846 -0.033 RESID 44 (Q): C 173.903 173.903 173.948 -0.045 RESID 44 (Q): CA 58.407 58.407 57.390 1.017 RESID 44 (Q): CB 25.863 25.863 26.898 -1.036 RESID 44 (Q): H 9.812 9.812 8.472 1.340 RESID 45 (H): N 116.093 116.093 115.399 0.694 RESID 45 (H): HA 4.691 4.691 4.745 -0.054 RESID 45 (H): C 172.739 172.739 174.226 -1.487 RESID 45 (H): CA 54.059 54.059 54.659 -0.600 RESID 45 (H): CB 30.756 30.756 32.291 -1.535 RESID 45 (H): H 8.297 8.297 7.851 0.446 RESID 46 (L): N 127.499 127.499 123.527 3.972 RESID 46 (L): HA 5.390 5.390 4.595 0.795 RESID 46 (L): C 175.125 175.125 175.243 -0.118 RESID 46 (L): CA 53.152 53.152 54.244 -1.092 RESID 46 (L): CB 42.793 42.793 43.794 -1.001 RESID 46 (L): H 8.900 8.900 8.599 0.301 RESID 47 (D): N 126.851 126.851 124.227 2.624 RESID 47 (D): HA 5.139 5.139 5.206 -0.067 RESID 47 (D): C 175.732 175.732 177.277 -1.545 RESID 47 (D): CA 54.130 54.130 52.769 1.361 RESID 47 (D): CB 41.943 41.943 43.472 -1.529 RESID 47 (D): H 9.149 9.149 8.469 0.680 RESID 48 (F): N 119.637 119.637 123.436 -3.799 RESID 48 (F): HA 3.546 3.546 4.134 -0.588 RESID 48 (F): C 175.740 175.740 176.538 -0.798 RESID 48 (F): CA 62.782 62.782 62.551 0.231 RESID 48 (F): CB 38.672 38.672 39.315 -0.643 RESID 48 (F): H 8.240 8.240 9.272 -1.032 RESID 49 (D): N 117.321 117.321 117.108 0.213 RESID 49 (D): HA 4.256 4.256 4.384 -0.128 RESID 49 (D): C 178.782 178.782 179.292 -0.510 RESID 49 (D): CA 58.069 58.069 58.176 -0.107 RESID 49 (D): CB 40.422 40.422 39.825 0.597 RESID 49 (D): H 8.548 8.548 8.860 -0.312 RESID 50 (E): N 120.846 120.846 119.946 0.900 RESID 50 (E): HA 4.024 4.024 4.124 -0.100 RESID 50 (E): C 179.413 179.413 178.944 0.469 RESID 50 (E): CA 59.225 59.225 59.121 0.104 RESID 50 (E): CB 29.976 29.976 29.355 0.622 RESID 50 (E): H 8.148 8.148 7.940 0.208 RESID 51 (W): N 121.220 121.220 120.564 0.656 RESID 51 (W): HA 4.102 4.102 4.301 -0.199 RESID 51 (W): C 174.989 174.989 178.410 -3.421 RESID 51 (W): CA 59.697 59.697 59.396 0.301 RESID 51 (W): CB 30.331 30.331 29.839 0.492 RESID 51 (W): H 8.102 8.102 7.938 0.164 RESID 52 (R): N 117.403 117.403 119.676 -2.273 RESID 52 (R): HA 3.472 3.472 3.907 -0.435 RESID 52 (R): C 177.176 177.176 177.935 -0.759 RESID 52 (R): CA 59.421 59.421 59.129 0.292 RESID 52 (R): CB 29.386 29.386 30.280 -0.894 RESID 52 (R): H 8.829 8.829 8.130 0.699 RESID 53 (Q): N 116.854 116.854 118.284 -1.430 RESID 53 (Q): HA 3.928 3.928 4.019 -0.091 RESID 53 (Q): C 177.910 177.910 178.197 -0.287 RESID 53 (Q): CA 59.160 59.160 58.933 0.227 RESID 53 (Q): CB 28.214 28.214 28.733 -0.519 RESID 53 (Q): H 8.102 8.102 8.525 -0.423 RESID 54 (E): N 118.214 118.214 119.749 -1.535 RESID 54 (E): HA 4.035 4.035 4.006 0.029 RESID 54 (E): C 177.416 177.416 177.637 -0.221 RESID 54 (E): CA 58.554 58.554 58.871 -0.317 RESID 54 (E): CB 29.089 29.089 29.357 -0.268 RESID 54 (E): H 7.335 7.335 7.756 -0.421 RESID 55 (L): N 117.158 117.158 117.679 -0.521 RESID 55 (L): HA 3.719 3.719 3.870 -0.151 RESID 55 (L): C 179.531 179.531 178.959 0.572 RESID 55 (L): CA 58.197 58.197 56.497 1.700 RESID 55 (L): CB 40.950 40.950 41.658 -0.709 RESID 55 (L): H 7.808 7.808 7.429 0.379 RESID 56 (K): N 122.361 122.361 121.675 0.686 RESID 56 (K): HA 4.152 4.152 4.263 -0.111 RESID 56 (K): C 180.894 180.894 178.679 2.215 RESID 56 (K): CA 59.120 59.120 59.295 -0.176 RESID 56 (K): CB 30.939 30.939 32.116 -1.177 RESID 56 (K): H 9.053 9.053 7.617 1.436 RESID 57 (C): N 119.075 119.075 116.420 2.655 RESID 57 (C): HA 4.272 4.272 4.301 -0.029 RESID 57 (C): C 175.341 175.341 176.044 -0.703 RESID 57 (C): CA 62.333 62.333 60.928 1.405 RESID 57 (C): CB 26.138 26.138 26.850 -0.712 RESID 57 (C): H 7.613 7.613 7.749 -0.136 RESID 58 (R): N 117.365 117.365 118.963 -1.598 RESID 58 (R): HA 4.284 4.284 4.451 -0.167 RESID 58 (R): C 175.407 175.407 177.079 -1.672 RESID 58 (R): CA 56.137 56.137 54.134 2.003 RESID 58 (R): CB 31.128 31.128 29.227 1.901 RESID 58 (R): H 7.015 7.015 7.572 -0.557 RESID 59 (G): N 106.720 106.720 107.023 -0.303 RESID 59 (G): C 174.308 174.308 174.510 -0.202 RESID 59 (G): CA 45.858 45.858 45.400 0.458 RESID 59 (G): H 7.709 7.709 8.035 -0.326 RESID 60 (H): N 119.631 119.631 120.408 -0.777 RESID 60 (H): HA 4.358 4.358 4.632 -0.274 RESID 60 (H): C 173.943 173.943 174.273 -0.330 RESID 60 (H): CA 56.935 56.935 55.628 1.307 RESID 60 (H): CB 31.979 31.979 30.109 1.870 RESID 60 (H): H 7.755 7.755 7.841 -0.086 RESID 61 (A): N 124.465 124.465 125.818 -1.353 RESID 61 (A): HA 4.401 4.401 4.446 -0.045 RESID 61 (A): C 178.070 178.070 177.998 0.072 RESID 61 (A): CA 51.535 51.535 50.550 0.985 RESID 61 (A): CB 19.539 19.539 20.725 -1.186 RESID 61 (A): H 9.006 9.006 8.338 0.668 RESID 62 (D): N 122.759 122.759 120.603 2.156 RESID 62 (D): HA 4.352 4.352 4.379 -0.027 RESID 62 (D): C 177.766 177.766 178.263 -0.497 RESID 62 (D): CA 58.374 58.374 56.673 1.701 RESID 62 (D): CB 40.571 40.571 40.639 -0.068 RESID 62 (D): H 8.821 8.821 8.642 0.179 RESID 63 (A): N 119.694 119.694 122.816 -3.122 RESID 63 (A): HA 4.210 4.210 4.143 0.067 RESID 63 (A): C 179.880 179.880 179.424 0.456 RESID 63 (A): CA 55.418 55.418 54.981 0.437 RESID 63 (A): CB 18.429 18.429 18.446 -0.017 RESID 63 (A): H 8.954 8.954 8.079 0.875 RESID 64 (D): N 117.916 117.916 117.921 -0.005 RESID 64 (D): HA 4.653 4.653 4.440 0.213 RESID 64 (D): C 176.980 176.980 177.785 -0.805 RESID 64 (D): CA 57.036 57.036 56.180 0.856 RESID 64 (D): CB 41.202 41.202 40.508 0.694 RESID 64 (D): H 7.099 7.099 8.690 -1.591 RESID 65 (I): N 120.397 120.397 119.289 1.108 RESID 65 (I): HA 3.586 3.586 3.877 -0.291 RESID 65 (I): C 178.703 178.703 177.894 0.809 RESID 65 (I): CA 66.401 66.401 64.451 1.950 RESID 65 (I): CB 38.499 38.499 37.952 0.548 RESID 65 (I): H 8.080 8.080 7.346 0.734 RESID 66 (E): N 117.963 117.963 118.913 -0.950 RESID 66 (E): HA 4.387 4.387 3.950 0.437 RESID 66 (E): C 177.375 177.375 178.759 -1.384 RESID 66 (E): CA 59.366 59.366 59.511 -0.145 RESID 66 (E): CB 30.049 30.049 29.221 0.828 RESID 66 (E): H 8.165 8.165 8.097 0.068 RESID 67 (A): N 120.960 120.960 121.646 -0.686 RESID 67 (A): HA 4.236 4.236 4.263 -0.027 RESID 67 (A): C 180.744 180.744 180.097 0.647 RESID 67 (A): CA 55.636 55.636 55.023 0.614 RESID 67 (A): CB 18.831 18.831 18.541 0.289 RESID 67 (A): H 8.077 8.077 7.710 0.367 RESID 68 (V): N 117.138 117.138 115.492 1.646 RESID 68 (V): HA 3.888 3.888 3.829 0.059 RESID 68 (V): C 175.871 175.871 177.798 -1.927 RESID 68 (V): CA 66.475 66.475 64.930 1.545 RESID 68 (V): CB 32.470 32.470 31.209 1.261 RESID 68 (V): H 8.372 8.372 7.642 0.730 RESID 69 (F): N 118.918 118.918 122.092 -3.174 RESID 69 (F): HA 3.349 3.349 4.417 -1.068 RESID 69 (F): C 176.386 176.386 177.621 -1.235 RESID 69 (F): CA 62.485 62.485 61.485 1.000 RESID 69 (F): CB 40.002 40.002 38.531 1.471 RESID 69 (F): H 7.302 7.302 7.930 -0.628 RESID 70 (A): N 116.542 116.542 119.201 -2.659 RESID 70 (A): HA 4.118 4.118 4.092 0.026 RESID 70 (A): C 179.117 179.117 178.372 0.745 RESID 70 (A): CA 54.509 54.509 54.670 -0.161 RESID 70 (A): CB 18.233 18.233 18.330 -0.097 RESID 70 (A): H 8.567 8.567 7.842 0.725 RESID 71 (K): N 116.072 116.072 116.201 -0.129 RESID 71 (K): HA 3.768 3.768 4.036 -0.268 RESID 71 (K): C 176.435 176.435 177.173 -0.738 RESID 71 (K): CA 58.544 58.544 58.005 0.539 RESID 71 (K): CB 32.317 32.317 32.319 -0.002 RESID 71 (K): H 7.352 7.352 7.530 -0.178 RESID 72 (Y): N 113.508 113.508 114.509 -1.001 RESID 72 (Y): HA 4.243 4.243 4.476 -0.233 RESID 72 (Y): C 174.345 174.345 175.688 -1.343 RESID 72 (Y): CA 59.557 59.557 58.365 1.192 RESID 72 (Y): CB 39.485 39.485 39.766 -0.281 RESID 72 (Y): H 6.797 6.797 7.697 -0.900 RESID 73 (D): N 121.763 121.763 120.797 0.966 RESID 73 (D): HA 4.600 4.600 4.690 -0.090 RESID 73 (D): C 177.003 177.003 177.182 -0.179 RESID 73 (D): CA 52.501 52.501 53.889 -1.387 RESID 73 (D): CB 39.143 39.143 41.422 -2.279 RESID 73 (D): H 7.467 7.467 8.307 -0.840 RESID 74 (V): N 123.097 123.097 120.549 2.548 RESID 74 (V): HA 3.694 3.694 3.940 -0.246 RESID 74 (V): C 177.063 177.063 176.053 1.010 RESID 74 (V): CA 65.443 65.443 65.035 0.408 RESID 74 (V): CB 31.830 31.830 31.811 0.019 RESID 74 (V): H 7.806 7.806 8.004 -0.198 RESID 75 (D): N 115.890 115.890 118.642 -2.752 RESID 75 (D): HA 4.591 4.591 4.700 -0.109 RESID 75 (D): C 177.265 177.265 177.030 0.235 RESID 75 (D): CA 52.888 52.888 52.964 -0.076 RESID 75 (D): CB 39.712 39.712 40.827 -1.115 RESID 75 (D): H 7.994 7.994 8.165 -0.171 RESID 76 (G): N 108.483 108.483 108.659 -0.176 RESID 76 (G): C 174.058 174.058 175.052 -0.994 RESID 76 (G): CA 47.482 47.482 46.371 1.111 RESID 76 (G): H 7.494 7.494 8.303 -0.809 RESID 77 (D): N 120.352 120.352 117.694 2.658 RESID 77 (D): HA 4.482 4.482 4.450 0.032 RESID 77 (D): C 175.620 175.620 177.470 -1.850 RESID 77 (D): CA 53.702 53.702 53.632 0.070 RESID 77 (D): CB 40.157 40.157 40.584 -0.426 RESID 77 (D): H 8.169 8.169 7.928 0.241 RESID 78 (R): N 115.656 115.656 113.107 2.549 RESID 78 (R): HA 3.867 3.867 4.196 -0.329 RESID 78 (R): C 174.695 174.695 174.158 0.537 RESID 78 (R): CA 55.788 55.788 57.685 -1.897 RESID 78 (R): CB 25.034 25.034 27.948 -2.914 RESID 78 (R): H 10.455 10.455 8.571 1.884 RESID 79 (V): N 118.797 118.797 117.391 1.406 RESID 79 (V): HA 4.678 4.678 4.882 -0.204 RESID 79 (V): C 174.286 174.286 174.244 0.042 RESID 79 (V): CA 61.194 61.194 61.068 0.126 RESID 79 (V): CB 36.221 36.221 35.016 1.205 RESID 79 (V): H 8.031 8.031 7.757 0.274 RESID 80 (L): N 126.993 126.993 128.634 -1.641 RESID 80 (L): HA 5.448 5.448 4.577 0.871 RESID 80 (L): C 176.805 176.805 175.534 1.271 RESID 80 (L): CA 52.343 52.343 53.901 -1.558 RESID 80 (L): CB 42.241 42.241 43.362 -1.121 RESID 80 (L): H 9.281 9.281 8.111 1.170 RESID 81 (D): N 130.050 130.050 122.752 7.298 RESID 81 (D): HA 4.399 4.399 4.699 -0.300 RESID 81 (D): C 174.998 174.998 177.456 -2.458 RESID 81 (D): CA 52.548 52.548 52.848 -0.300 RESID 81 (D): CB 40.266 40.266 43.168 -2.902 RESID 81 (D): H 9.641 9.641 7.928 1.713 RESID 82 (A): N 120.186 120.186 121.616 -1.430 RESID 82 (A): HA 3.877 3.877 3.897 -0.020 RESID 82 (A): C 179.744 179.744 179.476 0.268 RESID 82 (A): CA 56.312 56.312 55.117 1.194 RESID 82 (A): CB 18.493 18.493 18.551 -0.058 RESID 82 (A): H 8.685 8.685 8.692 -0.007 RESID 83 (E): N 119.451 119.451 118.166 1.285 RESID 83 (E): HA 4.057 4.057 3.972 0.085 RESID 83 (E): C 179.015 179.015 178.544 0.471 RESID 83 (E): CA 59.688 59.688 59.519 0.169 RESID 83 (E): CB 29.435 29.435 28.960 0.475 RESID 83 (E): H 8.059 8.059 8.473 -0.414 RESID 84 (E): N 122.603 122.603 118.226 4.377 RESID 84 (E): HA 4.195 4.195 4.260 -0.065 RESID 84 (E): C 179.925 179.925 178.755 1.170 RESID 84 (E): CA 59.125 59.125 57.646 1.479 RESID 84 (E): CB 30.051 30.051 29.968 0.083 RESID 84 (E): H 8.833 8.833 7.881 0.952 RESID 85 (Q): N 116.738 116.738 119.732 -2.994 RESID 85 (Q): HA 3.646 3.646 3.978 -0.332 RESID 85 (Q): C 177.177 177.177 177.619 -0.442 RESID 85 (Q): CA 59.672 59.672 58.553 1.119 RESID 85 (Q): CB 30.205 30.205 28.738 1.467 RESID 85 (Q): H 8.661 8.661 8.517 0.144 RESID 86 (M): N 119.303 119.303 118.686 0.617 RESID 86 (M): HA 4.121 4.121 4.058 0.063 RESID 86 (M): C 178.198 178.198 177.615 0.583 RESID 86 (M): CA 58.602 58.602 59.141 -0.539 RESID 86 (M): CB 32.195 32.195 32.460 -0.265 RESID 86 (M): H 7.863 7.863 7.502 0.361 RESID 87 (K): N 120.999 120.999 118.791 2.208 RESID 87 (K): HA 4.080 4.080 4.056 0.024 RESID 87 (K): C 178.301 178.301 178.728 -0.427 RESID 87 (K): CA 59.559 59.559 59.419 0.140 RESID 87 (K): CB 32.134 32.134 32.098 0.036 RESID 87 (K): H 7.971 7.971 7.699 0.272 RESID 88 (M): N 120.163 120.163 119.829 0.334 RESID 88 (M): HA 3.152 3.152 4.169 -1.017 RESID 88 (M): C 176.828 176.828 177.567 -0.739 RESID 88 (M): CA 59.516 59.516 59.374 0.142 RESID 88 (M): CB 33.035 33.035 32.311 0.724 RESID 88 (M): H 7.725 7.725 8.070 -0.345 RESID 89 (A): N 120.452 120.452 120.794 -0.342 RESID 89 (A): HA 3.816 3.816 3.870 -0.054 RESID 89 (A): C 179.877 179.877 179.468 0.409 RESID 89 (A): CA 55.585 55.585 55.273 0.312 RESID 89 (A): CB 17.914 17.914 17.549 0.365 RESID 89 (A): H 8.520 8.520 7.792 0.728 RESID 90 (H): N 115.747 115.747 118.304 -2.557 RESID 90 (H): HA 4.399 4.399 4.252 0.147 RESID 90 (H): C 177.237 177.237 177.268 -0.031 RESID 90 (H): CA 58.572 58.572 59.417 -0.845 RESID 90 (H): CB 28.553 28.553 30.125 -1.573 RESID 90 (H): H 8.152 8.152 8.006 0.146 RESID 91 (D): N 122.050 122.050 120.115 1.935 RESID 91 (D): HA 4.505 4.505 4.309 0.196 RESID 91 (D): C 178.749 178.749 178.631 0.118 RESID 91 (D): CA 57.189 57.189 57.100 0.089 RESID 91 (D): CB 40.544 40.544 40.932 -0.388 RESID 91 (D): H 8.333 8.333 8.306 0.027 RESID 92 (L): N 119.993 119.993 119.764 0.229 RESID 92 (L): HA 4.008 4.008 4.019 -0.011 RESID 92 (L): C 177.901 177.901 179.132 -1.231 RESID 92 (L): CA 57.871 57.871 58.636 -0.765 RESID 92 (L): CB 41.528 41.528 41.910 -0.382 RESID 92 (L): H 8.593 8.593 8.332 0.261 RESID 93 (E): N 118.549 118.549 119.403 -0.854 RESID 93 (E): HA 3.991 3.991 3.913 0.078 RESID 93 (E): C 178.558 178.558 179.190 -0.632 RESID 93 (E): CA 58.924 58.924 59.674 -0.750 RESID 93 (E): CB 29.191 29.191 29.322 -0.131 RESID 93 (E): H 7.818 7.818 7.924 -0.106 RESID 94 (G): N 106.996 106.996 107.330 -0.334 RESID 94 (G): C 175.242 175.242 176.444 -1.202 RESID 94 (G): CA 46.744 46.744 46.800 -0.056 RESID 94 (G): H 7.838 7.838 7.793 0.045 RESID 95 (Q): N 120.723 120.723 120.976 -0.253 RESID 95 (Q): HA 4.228 4.228 4.006 0.222 RESID 95 (Q): C 177.468 177.468 178.249 -0.781 RESID 95 (Q): CA 57.927 57.927 58.834 -0.907 RESID 95 (Q): CB 29.300 29.300 28.228 1.072 RESID 95 (Q): H 8.022 8.022 7.975 0.047 RESID 96 (K): N 120.649 120.649 120.500 0.149 RESID 96 (K): HA 3.966 3.966 3.953 0.013 RESID 96 (K): C 177.012 177.012 178.945 -1.933 RESID 96 (K): CA 59.145 59.145 59.645 -0.500 RESID 96 (K): CB 32.530 32.530 32.352 0.178 RESID 96 (K): H 8.360 8.360 7.892 0.468 RESID 97 (S): N 114.589 114.589 114.975 -0.386 RESID 97 (S): HA 4.323 4.323 4.401 -0.078 RESID 97 (S): C 175.141 175.141 176.806 -1.665 RESID 97 (S): CA 60.369 60.369 61.879 -1.510 RESID 97 (S): CB 63.300 63.300 62.822 0.478 RESID 97 (S): H 8.189 8.189 7.794 0.395 RESID 98 (D): N 121.767 121.767 121.980 -0.213 RESID 98 (D): HA 4.552 4.552 4.426 0.126 RESID 98 (D): C 177.274 177.274 178.396 -1.122 RESID 98 (D): CA 56.143 56.143 56.844 -0.701 RESID 98 (D): CB 40.952 40.952 41.016 -0.064 RESID 98 (D): H 8.084 8.084 8.055 0.029 RESID 99 (L): N 120.708 120.708 121.027 -0.319 RESID 99 (L): HA 4.172 4.172 4.300 -0.128 RESID 99 (L): C 177.628 177.628 178.130 -0.502 RESID 99 (L): CA 57.048 57.048 58.022 -0.973 RESID 99 (L): CB 42.017 42.017 42.107 -0.090 RESID 99 (L): H 7.976 7.976 8.047 -0.071 RESID 100 (N): N 117.979 117.979 117.729 0.250 RESID 100 (N): HA 4.597 4.597 4.266 0.331 RESID 100 (N): C 176.322 176.322 177.507 -1.185 RESID 100 (N): CA 54.742 54.742 56.525 -1.783 RESID 100 (N): CB 38.248 38.248 38.033 0.215 RESID 100 (N): H 8.403 8.403 8.242 0.161 RESID 101 (N): N 119.113 119.113 117.190 1.923 RESID 101 (N): HA 4.631 4.631 4.525 0.106 RESID 101 (N): C 175.721 175.721 177.391 -1.670 RESID 101 (N): CA 54.642 54.642 55.621 -0.979 RESID 101 (N): CB 38.481 38.481 38.162 0.319 RESID 101 (N): H 8.213 8.213 7.742 0.471 RESID 102 (Q): N 120.008 120.008 118.677 1.331 RESID 102 (Q): HA 4.225 4.225 4.104 0.121 RESID 102 (Q): C 176.870 176.870 176.924 -0.054 RESID 102 (Q): CA 57.481 57.481 58.557 -1.076 RESID 102 (Q): CB 29.399 29.399 29.590 -0.191 RESID 102 (Q): H 8.163 8.163 7.733 0.430 RESID 103 (L): N 121.333 121.333 117.562 3.771 RESID 103 (L): HA 4.209 4.209 4.480 -0.271 RESID 103 (L): C 177.379 177.379 174.799 2.580 RESID 103 (L): CA 56.212 56.212 54.973 1.239 RESID 103 (L): CB 42.200 42.200 42.569 -0.369 RESID 103 (L): H 8.287 8.287 7.824 0.463 RESID 104 (A): N 122.897 122.897 124.957 -2.060 RESID 104 (A): HA 4.251 4.251 4.111 0.140 RESID 104 (A): C 177.573 177.573 176.679 0.894 RESID 104 (A): CA 53.281 53.281 54.156 -0.875 RESID 104 (A): CB 18.990 18.990 18.917 0.073 RESID 104 (A): H 7.949 7.949 8.111 -0.162 RESID 105 (E): N 117.921 117.921 114.625 3.296 RESID 105 (E): HA 4.278 4.278 4.328 -0.050 RESID 105 (E): C 175.855 175.855 175.351 0.504 RESID 105 (E): CA 56.654 56.654 56.499 0.155 RESID 105 (E): CB 30.095 30.095 30.044 0.051 RESID 105 (E): H 7.961 7.961 8.521 -0.560 RESID 106 (L): N 121.805 121.805 120.963 0.842 RESID 106 (L): HA 4.345 4.345 4.440 -0.095 RESID 106 (L): C 176.249 176.249 175.856 0.393 RESID 106 (L): CA 55.314 55.314 55.407 -0.093 RESID 106 (L): CB 42.585 42.585 41.538 1.047 RESID 106 (L): H 7.919 7.919 7.913 0.006 N HA C CA CB H RESID 14 (L): -1.555 0.031 -0.789 0.200 -0.253 -0.097 RESID 15 (V): -0.427 0.114 ----- -0.934 0.005 -0.205 RESID 16 (P): ----- -0.288 0.399 0.366 0.078 ----- RESID 17 (R): -3.395 -0.092 -0.157 0.428 -0.845 0.068 RESID 18 (G): -2.002 ----- -0.945 0.156 ----- -0.119 RESID 19 (S): 0.194 0.004 -0.383 -0.337 -1.133 0.284 RESID 20 (H): 2.790 0.498 -1.078 -2.801 0.958 -0.599 RESID 21 (M): 2.457 0.273 -1.719 -2.059 0.399 -0.014 RESID 22 (A): 3.266 0.271 -2.095 -1.431 0.804 -0.262 RESID 23 (S): -0.782 0.394 -1.194 -1.491 1.400 0.289 RESID 24 (K): 1.753 0.279 -1.339 -0.257 0.212 0.497 RESID 25 (R): 3.852 -0.173 -0.921 -0.109 -0.116 0.525 RESID 26 (D): 0.614 0.055 -0.849 -0.843 -0.120 0.179 RESID 27 (K): 2.278 0.038 -1.204 -0.062 0.362 0.590 RESID 28 (I): 2.163 -0.080 -0.830 -0.170 0.516 0.716 RESID 29 (A): -2.302 0.510 0.136 -0.560 0.055 0.057 RESID 30 (D): -0.733 0.034 -1.222 0.132 1.729 0.127 RESID 31 (I): -0.918 -0.017 -0.850 0.123 -0.747 -0.140 RESID 32 (Q): -1.046 -0.029 0.804 0.457 0.686 -0.112 RESID 33 (E): 0.033 0.143 -0.604 -0.094 -0.145 0.344 RESID 34 (A): 0.821 -0.099 0.075 0.322 0.324 0.600 RESID 35 (L): -1.803 0.053 -1.472 0.060 -0.013 0.898 RESID 36 (A): -4.639 0.309 -0.980 -1.556 0.680 -0.915 RESID 37 (H): -2.842 0.182 -0.178 0.128 1.591 -0.496 RESID 38 (A): -2.906 -0.037 0.941 2.012 -1.196 0.276 RESID 39 (D): -2.840 0.425 -0.650 -1.498 -0.199 0.531 RESID 40 (A): 8.411 0.250 -1.419 0.109 0.526 -0.289 RESID 41 (N): -3.472 0.208 -0.495 -1.457 -1.161 -0.729 RESID 42 (A): -1.163 -0.088 -1.957 -0.009 -0.431 -0.050 RESID 43 (D): -2.725 0.138 0.945 -0.932 -0.127 -0.114 RESID 44 (Q): 5.006 -0.033 -0.045 1.017 -1.036 1.340 RESID 45 (H): 0.694 -0.054 -1.487 -0.600 -1.535 0.446 RESID 46 (L): 3.972 0.795 -0.118 -1.092 -1.001 0.301 RESID 47 (D): 2.624 -0.067 -1.545 1.361 -1.529 0.680 RESID 48 (F): -3.799 -0.588 -0.798 0.231 -0.643 -1.032 RESID 49 (D): 0.213 -0.128 -0.510 -0.107 0.597 -0.312 RESID 50 (E): 0.900 -0.100 0.469 0.104 0.622 0.208 RESID 51 (W): 0.656 -0.199 -3.421 0.301 0.492 0.164 RESID 52 (R): -2.273 -0.435 -0.759 0.292 -0.894 0.699 RESID 53 (Q): -1.430 -0.091 -0.287 0.227 -0.519 -0.423 RESID 54 (E): -1.535 0.029 -0.221 -0.317 -0.268 -0.421 RESID 55 (L): -0.521 -0.151 0.572 1.700 -0.709 0.379 RESID 56 (K): 0.686 -0.111 2.215 -0.176 -1.177 1.436 RESID 57 (C): 2.655 -0.029 -0.703 1.405 -0.712 -0.136 RESID 58 (R): -1.598 -0.167 -1.672 2.003 1.901 -0.557 RESID 59 (G): -0.303 ----- -0.202 0.458 ----- -0.326 RESID 60 (H): -0.777 -0.274 -0.330 1.307 1.870 -0.086 RESID 61 (A): -1.353 -0.045 0.072 0.985 -1.186 0.668 RESID 62 (D): 2.156 -0.027 -0.497 1.701 -0.068 0.179 RESID 63 (A): -3.122 0.067 0.456 0.437 -0.017 0.875 RESID 64 (D): -0.005 0.213 -0.805 0.856 0.694 -1.591 RESID 65 (I): 1.108 -0.291 0.809 1.950 0.548 0.734 RESID 66 (E): -0.950 0.437 -1.384 -0.145 0.828 0.068 RESID 67 (A): -0.686 -0.027 0.647 0.614 0.289 0.367 RESID 68 (V): 1.646 0.059 -1.927 1.545 1.261 0.730 RESID 69 (F): -3.174 -1.068 -1.235 1.000 1.471 -0.628 RESID 70 (A): -2.659 0.026 0.745 -0.161 -0.097 0.725 RESID 71 (K): -0.129 -0.268 -0.738 0.539 -0.002 -0.178 RESID 72 (Y): -1.001 -0.233 -1.343 1.192 -0.281 -0.900 RESID 73 (D): 0.966 -0.090 -0.179 -1.387 -2.279 -0.840 RESID 74 (V): 2.548 -0.246 1.010 0.408 0.019 -0.198 RESID 75 (D): -2.752 -0.109 0.235 -0.076 -1.115 -0.171 RESID 76 (G): -0.176 ----- -0.994 1.111 ----- -0.809 RESID 77 (D): 2.658 0.032 -1.850 0.070 -0.426 0.241 RESID 78 (R): 2.549 -0.329 0.537 -1.897 -2.914 1.884 RESID 79 (V): 1.406 -0.204 0.042 0.126 1.205 0.274 RESID 80 (L): -1.641 0.871 1.271 -1.558 -1.121 1.170 RESID 81 (D): 7.298 -0.300 -2.458 -0.300 -2.902 1.713 RESID 82 (A): -1.430 -0.020 0.268 1.194 -0.058 -0.007 RESID 83 (E): 1.285 0.085 0.471 0.169 0.475 -0.414 RESID 84 (E): 4.377 -0.065 1.170 1.479 0.083 0.952 RESID 85 (Q): -2.994 -0.332 -0.442 1.119 1.467 0.144 RESID 86 (M): 0.617 0.063 0.583 -0.539 -0.265 0.361 RESID 87 (K): 2.208 0.024 -0.427 0.140 0.036 0.272 RESID 88 (M): 0.334 -1.017 -0.739 0.142 0.724 -0.345 RESID 89 (A): -0.342 -0.054 0.409 0.312 0.365 0.728 RESID 90 (H): -2.557 0.147 -0.031 -0.845 -1.573 0.146 RESID 91 (D): 1.935 0.196 0.118 0.089 -0.388 0.027 RESID 92 (L): 0.229 -0.011 -1.231 -0.765 -0.382 0.261 RESID 93 (E): -0.854 0.078 -0.632 -0.750 -0.131 -0.106 RESID 94 (G): -0.334 ----- -1.202 -0.056 ----- 0.045 RESID 95 (Q): -0.253 0.222 -0.781 -0.907 1.072 0.047 RESID 96 (K): 0.149 0.013 -1.933 -0.500 0.178 0.468 RESID 97 (S): -0.386 -0.078 -1.665 -1.510 0.478 0.395 RESID 98 (D): -0.213 0.126 -1.122 -0.701 -0.064 0.029 RESID 99 (L): -0.319 -0.128 -0.502 -0.973 -0.090 -0.071 RESID 100 (N): 0.250 0.331 -1.185 -1.783 0.215 0.161 RESID 101 (N): 1.923 0.106 -1.670 -0.979 0.319 0.471 RESID 102 (Q): 1.331 0.121 -0.054 -1.076 -0.191 0.430 RESID 103 (L): 3.771 -0.271 2.580 1.239 -0.369 0.463 RESID 104 (A): -2.060 0.140 0.894 -0.875 0.073 -0.162 RESID 105 (E): 3.296 -0.050 0.504 0.155 0.051 -0.560 RESID 106 (L): 0.842 -0.095 0.393 -0.093 1.047 0.006 DATA CS_STAT_INFO N RMS: 2.358 ppm Count: 93 Average Difference: -0.159 +/- 2.365 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 97 Average Difference: -0.016 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 1.103 ppm Count: 93 Average Difference: 0.472 +/- 1.002 ppm DATA CS_STAT_INFO CA RMS: 0.981 ppm Count: 94 Average Difference: 0.027 +/- 0.985 ppm DATA CS_STAT_INFO CB RMS: 0.932 ppm Count: 89 Average Difference: 0.042 +/- 0.936 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 93 Average Difference: -0.136 +/- 0.579 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.607 110.607 111.510 -0.903 RESID 13 (G): C 173.208 173.208 174.805 -1.597 RESID 13 (G): CA 45.298 45.298 44.513 0.785 RESID 13 (G): H 8.394 8.394 8.466 -0.072 RESID 14 (L): N 121.598 121.598 120.103 1.495 RESID 14 (L): HA 4.348 4.348 4.189 0.159 RESID 14 (L): C 176.527 176.527 177.801 -1.274 RESID 14 (L): CA 55.160 55.160 56.047 -0.887 RESID 14 (L): CB 42.475 42.475 42.282 0.193 RESID 14 (L): H 8.063 8.063 7.764 0.299 RESID 15 (V): N 122.437 122.437 120.341 2.096 RESID 15 (V): HA 4.384 4.384 4.159 0.225 RESID 15 (V): CA 59.846 59.846 60.286 -0.440 RESID 15 (V): CB 32.591 32.591 32.531 0.060 RESID 15 (V): H 8.103 8.103 7.793 0.310 RESID 16 (P): HA 4.395 4.395 4.495 -0.100 RESID 16 (P): C 176.519 176.519 177.432 -0.913 RESID 16 (P): CA 63.302 63.302 62.951 0.351 RESID 16 (P): CB 32.120 32.120 32.404 -0.284 RESID 17 (R): N 121.818 121.818 121.960 -0.142 RESID 17 (R): HA 4.296 4.296 4.103 0.193 RESID 17 (R): C 176.609 176.609 176.966 -0.357 RESID 17 (R): CA 56.689 56.689 58.041 -1.352 RESID 17 (R): CB 30.802 30.802 29.965 0.837 RESID 17 (R): H 8.491 8.491 8.604 -0.113 RESID 18 (G): N 109.904 109.904 106.089 3.815 RESID 18 (G): C 173.903 173.903 174.679 -0.776 RESID 18 (G): CA 45.649 45.649 44.847 0.802 RESID 18 (G): H 8.526 8.526 7.896 0.630 RESID 19 (S): N 115.606 115.606 115.360 0.246 RESID 19 (S): HA 4.375 4.375 4.605 -0.230 RESID 19 (S): C 174.629 174.629 174.008 0.621 RESID 19 (S): CA 59.087 59.087 57.725 1.362 RESID 19 (S): CB 63.703 63.703 64.040 -0.337 RESID 19 (S): H 8.143 8.143 8.067 0.076 RESID 20 (H): N 120.215 120.215 121.038 -0.823 RESID 20 (H): HA 4.630 4.630 4.469 0.161 RESID 20 (H): C 175.272 175.272 175.722 -0.450 RESID 20 (H): CA 56.893 56.893 56.733 0.160 RESID 20 (H): CB 29.460 29.460 30.181 -0.721 RESID 20 (H): H 8.291 8.291 8.365 -0.074 RESID 21 (M): N 120.799 120.799 120.958 -0.159 RESID 21 (M): HA 4.265 4.265 3.959 0.306 RESID 21 (M): C 175.870 175.870 177.707 -1.837 RESID 21 (M): CA 57.111 57.111 58.939 -1.828 RESID 21 (M): CB 33.032 33.032 32.351 0.681 RESID 21 (M): H 8.246 8.246 8.578 -0.332 RESID 22 (A): N 123.852 123.852 122.087 1.765 RESID 22 (A): HA 4.177 4.177 3.984 0.193 RESID 22 (A): C 177.650 177.650 179.529 -1.879 RESID 22 (A): CA 53.925 53.925 54.626 -0.701 RESID 22 (A): CB 18.800 18.800 17.826 0.974 RESID 22 (A): H 8.336 8.336 8.178 0.158 RESID 23 (S): N 114.231 114.231 114.264 -0.033 RESID 23 (S): HA 4.401 4.401 4.195 0.206 RESID 23 (S): C 175.352 175.352 176.985 -1.633 RESID 23 (S): CA 59.401 59.401 61.430 -2.029 RESID 23 (S): CB 63.755 63.755 63.166 0.589 RESID 23 (S): H 8.204 8.204 7.713 0.491 RESID 24 (K): N 123.227 123.227 121.672 1.555 RESID 24 (K): HA 4.122 4.122 4.081 0.041 RESID 24 (K): C 177.114 177.114 178.016 -0.902 RESID 24 (K): CA 58.925 58.925 58.326 0.599 RESID 24 (K): CB 32.610 32.610 32.154 0.456 RESID 24 (K): H 8.230 8.230 7.734 0.496 RESID 25 (R): N 120.391 120.391 119.642 0.749 RESID 25 (R): HA 3.928 3.928 3.885 0.043 RESID 25 (R): C 177.079 177.079 178.079 -1.000 RESID 25 (R): CA 59.101 59.101 59.534 -0.433 RESID 25 (R): CB 29.590 29.590 30.035 -0.445 RESID 25 (R): H 8.292 8.292 8.100 0.192 RESID 26 (D): N 120.402 120.402 117.427 2.975 RESID 26 (D): HA 4.473 4.473 4.459 0.014 RESID 26 (D): C 177.245 177.245 177.766 -0.521 RESID 26 (D): CA 56.265 56.265 57.027 -0.762 RESID 26 (D): CB 40.426 40.426 41.007 -0.581 RESID 26 (D): H 8.260 8.260 7.581 0.679 RESID 27 (K): N 121.884 121.884 120.202 1.682 RESID 27 (K): HA 4.176 4.176 4.049 0.127 RESID 27 (K): C 177.769 177.769 178.994 -1.225 RESID 27 (K): CA 59.566 59.566 58.796 0.770 RESID 27 (K): CB 32.658 32.658 32.367 0.291 RESID 27 (K): H 8.075 8.075 7.386 0.689 RESID 28 (I): N 118.906 118.906 119.274 -0.368 RESID 28 (I): HA 3.656 3.656 3.820 -0.164 RESID 28 (I): C 176.981 176.981 178.052 -1.071 RESID 28 (I): CA 64.838 64.838 64.556 0.282 RESID 28 (I): CB 37.761 37.761 37.282 0.478 RESID 28 (I): H 8.029 8.029 8.562 -0.533 RESID 29 (A): N 122.140 122.140 120.301 1.839 RESID 29 (A): HA 4.377 4.377 4.098 0.279 RESID 29 (A): C 179.641 179.641 178.579 1.062 RESID 29 (A): CA 54.762 54.762 53.901 0.861 RESID 29 (A): CB 18.241 18.241 18.579 -0.338 RESID 29 (A): H 8.125 8.125 7.854 0.271 RESID 30 (D): N 118.264 118.264 120.312 -2.048 RESID 30 (D): HA 4.416 4.416 4.438 -0.022 RESID 30 (D): C 177.548 177.548 177.638 -0.090 RESID 30 (D): CA 57.411 57.411 57.536 -0.125 RESID 30 (D): CB 42.351 42.351 40.749 1.602 RESID 30 (D): H 8.032 8.032 7.621 0.411 RESID 31 (I): N 119.877 119.877 118.621 1.256 RESID 31 (I): HA 3.492 3.492 3.642 -0.150 RESID 31 (I): C 177.006 177.006 177.187 -0.181 RESID 31 (I): CA 64.957 64.957 63.566 1.391 RESID 31 (I): CB 37.176 37.176 37.773 -0.597 RESID 31 (I): H 8.011 8.011 7.415 0.596 RESID 32 (Q): N 118.920 118.920 120.117 -1.197 RESID 32 (Q): HA 3.877 3.877 4.014 -0.137 RESID 32 (Q): C 178.977 178.977 177.789 1.188 RESID 32 (Q): CA 60.120 60.120 58.858 1.262 RESID 32 (Q): CB 29.352 29.352 29.116 0.236 RESID 32 (Q): H 8.545 8.545 7.969 0.576 RESID 33 (E): N 120.014 120.014 119.660 0.354 RESID 33 (E): HA 4.065 4.065 4.006 0.059 RESID 33 (E): C 178.491 178.491 178.842 -0.351 RESID 33 (E): CA 59.283 59.283 59.006 0.277 RESID 33 (E): CB 29.168 29.168 29.138 0.030 RESID 33 (E): H 8.081 8.081 8.013 0.068 RESID 34 (A): N 123.236 123.236 123.456 -0.220 RESID 34 (A): HA 3.930 3.930 4.014 -0.084 RESID 34 (A): C 179.129 179.129 179.372 -0.243 RESID 34 (A): CA 55.367 55.367 55.068 0.299 RESID 34 (A): CB 18.810 18.810 18.203 0.607 RESID 34 (A): H 8.319 8.319 7.789 0.530 RESID 35 (L): N 117.635 117.635 119.891 -2.256 RESID 35 (L): HA 4.015 4.015 3.923 0.092 RESID 35 (L): C 177.772 177.772 179.657 -1.885 RESID 35 (L): CA 58.222 58.222 57.769 0.453 RESID 35 (L): CB 42.139 42.139 41.800 0.339 RESID 35 (L): H 8.384 8.384 7.542 0.842 RESID 36 (A): N 117.942 117.942 121.778 -3.836 RESID 36 (A): HA 4.234 4.234 3.971 0.263 RESID 36 (A): C 178.195 178.195 178.825 -0.630 RESID 36 (A): CA 53.510 53.510 54.934 -1.424 RESID 36 (A): CB 18.836 18.836 18.169 0.667 RESID 36 (A): H 7.339 7.339 7.706 -0.367 RESID 37 (H): N 114.226 114.226 115.720 -1.494 RESID 37 (H): HA 4.694 4.694 4.466 0.228 RESID 37 (H): C 174.813 174.813 174.829 -0.016 RESID 37 (H): CA 56.789 56.789 56.437 0.352 RESID 37 (H): CB 30.662 30.662 29.799 0.863 RESID 37 (H): H 7.760 7.760 8.501 -0.741 RESID 38 (A): N 119.065 119.065 122.362 -3.297 RESID 38 (A): HA 4.227 4.227 4.261 -0.034 RESID 38 (A): C 177.277 177.277 176.331 0.946 RESID 38 (A): CA 54.329 54.329 52.238 2.091 RESID 38 (A): CB 19.515 19.515 20.683 -1.168 RESID 38 (A): H 8.088 8.088 7.994 0.094 RESID 39 (D): N 116.841 116.841 119.142 -2.301 RESID 39 (D): HA 4.613 4.613 4.159 0.454 RESID 39 (D): C 176.150 176.150 176.871 -0.721 RESID 39 (D): CA 53.718 53.718 54.928 -1.210 RESID 39 (D): CB 38.660 38.660 38.721 -0.061 RESID 39 (D): H 8.227 8.227 7.780 0.447 RESID 40 (A): N 132.040 132.040 122.312 9.728 RESID 40 (A): HA 4.176 4.176 3.867 0.309 RESID 40 (A): C 177.622 177.622 178.930 -1.308 RESID 40 (A): CA 54.476 54.476 54.689 -0.213 RESID 40 (A): CB 19.615 19.615 18.832 0.782 RESID 40 (A): H 8.234 8.234 8.475 -0.241 RESID 41 (N): N 112.590 112.590 116.773 -4.183 RESID 41 (N): HA 4.787 4.787 4.634 0.153 RESID 41 (N): C 174.023 174.023 174.648 -0.625 RESID 41 (N): CA 51.556 51.556 52.994 -1.438 RESID 41 (N): CB 36.952 36.952 38.477 -1.525 RESID 41 (N): H 7.773 7.773 8.191 -0.418 RESID 42 (A): N 120.067 120.067 121.790 -1.723 RESID 42 (A): HA 3.995 3.995 4.068 -0.073 RESID 42 (A): C 175.449 175.449 177.338 -1.889 RESID 42 (A): CA 53.334 53.334 53.204 0.130 RESID 42 (A): CB 17.114 17.114 17.028 0.086 RESID 42 (A): H 7.826 7.826 7.780 0.046 RESID 43 (D): N 116.878 116.878 119.909 -3.031 RESID 43 (D): HA 4.804 4.804 4.564 0.240 RESID 43 (D): C 178.263 178.263 177.402 0.861 RESID 43 (D): CA 52.957 52.957 53.860 -0.903 RESID 43 (D): CB 41.009 41.009 41.189 -0.180 RESID 43 (D): H 8.054 8.054 8.213 -0.159 RESID 44 (Q): N 116.908 116.908 114.781 2.127 RESID 44 (Q): HA 3.813 3.813 3.987 -0.174 RESID 44 (Q): C 173.903 173.903 173.920 -0.017 RESID 44 (Q): CA 58.407 58.407 56.836 1.571 RESID 44 (Q): CB 25.863 25.863 26.574 -0.711 RESID 44 (Q): H 9.812 9.812 8.521 1.291 RESID 45 (H): N 116.093 116.093 117.805 -1.712 RESID 45 (H): HA 4.691 4.691 4.869 -0.178 RESID 45 (H): C 172.739 172.739 174.042 -1.303 RESID 45 (H): CA 54.059 54.059 54.620 -0.561 RESID 45 (H): CB 30.756 30.756 32.300 -1.544 RESID 45 (H): H 8.297 8.297 7.703 0.594 RESID 46 (L): N 127.499 127.499 126.389 1.110 RESID 46 (L): HA 5.390 5.390 4.623 0.767 RESID 46 (L): C 175.125 175.125 175.201 -0.076 RESID 46 (L): CA 53.152 53.152 54.332 -1.180 RESID 46 (L): CB 42.793 42.793 43.247 -0.454 RESID 46 (L): H 8.900 8.900 8.463 0.437 RESID 47 (D): N 126.851 126.851 124.034 2.817 RESID 47 (D): HA 5.139 5.139 4.926 0.213 RESID 47 (D): C 175.732 175.732 176.798 -1.066 RESID 47 (D): CA 54.130 54.130 52.437 1.693 RESID 47 (D): CB 41.943 41.943 43.102 -1.159 RESID 47 (D): H 9.149 9.149 8.499 0.650 RESID 48 (F): N 119.637 119.637 123.506 -3.869 RESID 48 (F): HA 3.546 3.546 4.160 -0.614 RESID 48 (F): C 175.740 175.740 176.804 -1.064 RESID 48 (F): CA 62.782 62.782 61.853 0.929 RESID 48 (F): CB 38.672 38.672 39.205 -0.533 RESID 48 (F): H 8.240 8.240 9.091 -0.851 RESID 49 (D): N 117.321 117.321 117.673 -0.352 RESID 49 (D): HA 4.256 4.256 4.288 -0.032 RESID 49 (D): C 178.782 178.782 178.571 0.211 RESID 49 (D): CA 58.069 58.069 58.285 -0.216 RESID 49 (D): CB 40.422 40.422 40.298 0.124 RESID 49 (D): H 8.548 8.548 8.741 -0.193 RESID 50 (E): N 120.846 120.846 120.399 0.447 RESID 50 (E): HA 4.024 4.024 4.026 -0.002 RESID 50 (E): C 179.413 179.413 178.657 0.756 RESID 50 (E): CA 59.225 59.225 59.248 -0.023 RESID 50 (E): CB 29.976 29.976 29.508 0.468 RESID 50 (E): H 8.148 8.148 7.897 0.251 RESID 51 (W): N 121.220 121.220 121.489 -0.269 RESID 51 (W): HA 4.102 4.102 4.118 -0.016 RESID 51 (W): C 174.989 174.989 178.049 -3.060 RESID 51 (W): CA 59.697 59.697 61.465 -1.768 RESID 51 (W): CB 30.331 30.331 29.612 0.719 RESID 51 (W): H 8.102 8.102 7.948 0.154 RESID 52 (R): N 117.403 117.403 119.322 -1.919 RESID 52 (R): HA 3.472 3.472 3.637 -0.165 RESID 52 (R): C 177.176 177.176 178.675 -1.499 RESID 52 (R): CA 59.421 59.421 59.680 -0.259 RESID 52 (R): CB 29.386 29.386 29.711 -0.325 RESID 52 (R): H 8.829 8.829 8.367 0.462 RESID 53 (Q): N 116.854 116.854 117.263 -0.409 RESID 53 (Q): HA 3.928 3.928 3.956 -0.028 RESID 53 (Q): C 177.910 177.910 178.384 -0.474 RESID 53 (Q): CA 59.160 59.160 58.955 0.205 RESID 53 (Q): CB 28.214 28.214 28.538 -0.324 RESID 53 (Q): H 8.102 8.102 8.218 -0.116 RESID 54 (E): N 118.214 118.214 120.780 -2.566 RESID 54 (E): HA 4.035 4.035 3.942 0.093 RESID 54 (E): C 177.416 177.416 178.908 -1.492 RESID 54 (E): CA 58.554 58.554 58.915 -0.361 RESID 54 (E): CB 29.089 29.089 29.226 -0.137 RESID 54 (E): H 7.335 7.335 7.904 -0.569 RESID 55 (L): N 117.158 117.158 118.669 -1.511 RESID 55 (L): HA 3.719 3.719 3.745 -0.026 RESID 55 (L): C 179.531 179.531 179.187 0.344 RESID 55 (L): CA 58.197 58.197 58.092 0.105 RESID 55 (L): CB 40.950 40.950 41.507 -0.557 RESID 55 (L): H 7.808 7.808 8.103 -0.295 RESID 56 (K): N 122.361 122.361 121.489 0.872 RESID 56 (K): HA 4.152 4.152 4.151 0.001 RESID 56 (K): C 180.894 180.894 178.769 2.125 RESID 56 (K): CA 59.120 59.120 59.344 -0.224 RESID 56 (K): CB 30.939 30.939 32.185 -1.246 RESID 56 (K): H 9.053 9.053 7.994 1.059 RESID 57 (C): N 119.075 119.075 115.835 3.240 RESID 57 (C): HA 4.272 4.272 4.272 0.000 RESID 57 (C): C 175.341 175.341 175.953 -0.612 RESID 57 (C): CA 62.333 62.333 60.050 2.283 RESID 57 (C): CB 26.138 26.138 26.727 -0.589 RESID 57 (C): H 7.613 7.613 7.721 -0.108 RESID 58 (R): N 117.365 117.365 119.716 -2.351 RESID 58 (R): HA 4.284 4.284 4.202 0.082 RESID 58 (R): C 175.407 175.407 176.598 -1.191 RESID 58 (R): CA 56.137 56.137 55.168 0.969 RESID 58 (R): CB 31.128 31.128 29.083 2.045 RESID 58 (R): H 7.015 7.015 7.483 -0.468 RESID 59 (G): N 106.720 106.720 106.620 0.100 RESID 59 (G): C 174.308 174.308 174.727 -0.419 RESID 59 (G): CA 45.858 45.858 45.611 0.247 RESID 59 (G): H 7.709 7.709 7.740 -0.031 RESID 60 (H): N 119.631 119.631 119.280 0.351 RESID 60 (H): HA 4.358 4.358 4.829 -0.471 RESID 60 (H): C 173.943 173.943 174.063 -0.120 RESID 60 (H): CA 56.935 56.935 54.038 2.897 RESID 60 (H): CB 31.979 31.979 30.760 1.219 RESID 60 (H): H 7.755 7.755 7.575 0.180 RESID 61 (A): N 124.465 124.465 124.233 0.232 RESID 61 (A): HA 4.401 4.401 4.521 -0.120 RESID 61 (A): C 178.070 178.070 177.927 0.143 RESID 61 (A): CA 51.535 51.535 50.344 1.191 RESID 61 (A): CB 19.539 19.539 20.362 -0.823 RESID 61 (A): H 9.006 9.006 8.400 0.606 RESID 62 (D): N 122.759 122.759 121.892 0.867 RESID 62 (D): HA 4.352 4.352 4.396 -0.044 RESID 62 (D): C 177.766 177.766 178.803 -1.037 RESID 62 (D): CA 58.374 58.374 57.920 0.454 RESID 62 (D): CB 40.571 40.571 40.577 -0.006 RESID 62 (D): H 8.821 8.821 8.798 0.023 RESID 63 (A): N 119.694 119.694 122.591 -2.897 RESID 63 (A): HA 4.210 4.210 4.118 0.092 RESID 63 (A): C 179.880 179.880 179.445 0.435 RESID 63 (A): CA 55.418 55.418 55.196 0.222 RESID 63 (A): CB 18.429 18.429 18.187 0.242 RESID 63 (A): H 8.954 8.954 8.270 0.684 RESID 64 (D): N 117.916 117.916 119.844 -1.928 RESID 64 (D): HA 4.653 4.653 4.445 0.208 RESID 64 (D): C 176.980 176.980 178.632 -1.652 RESID 64 (D): CA 57.036 57.036 56.898 0.138 RESID 64 (D): CB 41.202 41.202 40.091 1.111 RESID 64 (D): H 7.099 7.099 8.576 -1.477 RESID 65 (I): N 120.397 120.397 119.559 0.838 RESID 65 (I): HA 3.586 3.586 3.872 -0.286 RESID 65 (I): C 178.703 178.703 177.494 1.209 RESID 65 (I): CA 66.401 66.401 64.792 1.609 RESID 65 (I): CB 38.499 38.499 37.864 0.635 RESID 65 (I): H 8.080 8.080 7.821 0.259 RESID 66 (E): N 117.963 117.963 120.265 -2.302 RESID 66 (E): HA 4.387 4.387 4.134 0.253 RESID 66 (E): C 177.375 177.375 178.067 -0.692 RESID 66 (E): CA 59.366 59.366 59.537 -0.171 RESID 66 (E): CB 30.049 30.049 29.191 0.858 RESID 66 (E): H 8.165 8.165 7.911 0.254 RESID 67 (A): N 120.960 120.960 120.999 -0.039 RESID 67 (A): HA 4.236 4.236 4.286 -0.050 RESID 67 (A): C 180.744 180.744 179.970 0.774 RESID 67 (A): CA 55.636 55.636 54.845 0.791 RESID 67 (A): CB 18.831 18.831 18.642 0.189 RESID 67 (A): H 8.077 8.077 7.599 0.478 RESID 68 (V): N 117.138 117.138 118.284 -1.146 RESID 68 (V): HA 3.888 3.888 3.681 0.207 RESID 68 (V): C 175.871 175.871 177.557 -1.686 RESID 68 (V): CA 66.475 66.475 65.400 1.075 RESID 68 (V): CB 32.470 32.470 31.735 0.736 RESID 68 (V): H 8.372 8.372 7.384 0.988 RESID 69 (F): N 118.918 118.918 121.641 -2.723 RESID 69 (F): HA 3.349 3.349 4.034 -0.685 RESID 69 (F): C 176.386 176.386 176.581 -0.195 RESID 69 (F): CA 62.485 62.485 61.663 0.822 RESID 69 (F): CB 40.002 40.002 39.361 0.641 RESID 69 (F): H 7.302 7.302 7.936 -0.634 RESID 70 (A): N 116.542 116.542 118.946 -2.404 RESID 70 (A): HA 4.118 4.118 4.195 -0.077 RESID 70 (A): C 179.117 179.117 178.934 0.183 RESID 70 (A): CA 54.509 54.509 54.308 0.201 RESID 70 (A): CB 18.233 18.233 18.124 0.109 RESID 70 (A): H 8.567 8.567 8.140 0.427 RESID 71 (K): N 116.072 116.072 118.487 -2.415 RESID 71 (K): HA 3.768 3.768 3.834 -0.066 RESID 71 (K): C 176.435 176.435 177.602 -1.167 RESID 71 (K): CA 58.544 58.544 58.882 -0.338 RESID 71 (K): CB 32.317 32.317 32.061 0.256 RESID 71 (K): H 7.352 7.352 7.701 -0.349 RESID 72 (Y): N 113.508 113.508 114.700 -1.192 RESID 72 (Y): HA 4.243 4.243 4.496 -0.253 RESID 72 (Y): C 174.345 174.345 176.899 -2.554 RESID 72 (Y): CA 59.557 59.557 59.032 0.525 RESID 72 (Y): CB 39.485 39.485 39.350 0.135 RESID 72 (Y): H 6.797 6.797 7.241 -0.444 RESID 73 (D): N 121.763 121.763 122.308 -0.545 RESID 73 (D): HA 4.600 4.600 4.468 0.132 RESID 73 (D): C 177.003 177.003 177.391 -0.388 RESID 73 (D): CA 52.501 52.501 55.270 -2.769 RESID 73 (D): CB 39.143 39.143 37.917 1.226 RESID 73 (D): H 7.467 7.467 7.987 -0.520 RESID 74 (V): N 123.097 123.097 121.398 1.699 RESID 74 (V): HA 3.694 3.694 3.628 0.066 RESID 74 (V): C 177.063 177.063 177.152 -0.089 RESID 74 (V): CA 65.443 65.443 65.552 -0.109 RESID 74 (V): CB 31.830 31.830 32.048 -0.218 RESID 74 (V): H 7.806 7.806 8.515 -0.709 RESID 75 (D): N 115.890 115.890 116.721 -0.831 RESID 75 (D): HA 4.591 4.591 4.520 0.071 RESID 75 (D): C 177.265 177.265 177.198 0.067 RESID 75 (D): CA 52.888 52.888 54.898 -2.010 RESID 75 (D): CB 39.712 39.712 40.225 -0.513 RESID 75 (D): H 7.994 7.994 8.364 -0.370 RESID 76 (G): N 108.483 108.483 108.418 0.065 RESID 76 (G): C 174.058 174.058 175.125 -1.067 RESID 76 (G): CA 47.482 47.482 46.763 0.719 RESID 76 (G): H 7.494 7.494 7.812 -0.318 RESID 77 (D): N 120.352 120.352 117.900 2.452 RESID 77 (D): HA 4.482 4.482 4.428 0.054 RESID 77 (D): C 175.620 175.620 177.021 -1.401 RESID 77 (D): CA 53.702 53.702 53.841 -0.139 RESID 77 (D): CB 40.157 40.157 39.976 0.181 RESID 77 (D): H 8.169 8.169 8.263 -0.094 RESID 78 (R): N 115.656 115.656 113.130 2.526 RESID 78 (R): HA 3.867 3.867 4.179 -0.312 RESID 78 (R): C 174.695 174.695 174.284 0.411 RESID 78 (R): CA 55.788 55.788 57.954 -2.166 RESID 78 (R): CB 25.034 25.034 28.304 -3.270 RESID 78 (R): H 10.455 10.455 8.539 1.916 RESID 79 (V): N 118.797 118.797 116.049 2.748 RESID 79 (V): HA 4.678 4.678 4.434 0.244 RESID 79 (V): C 174.286 174.286 174.228 0.058 RESID 79 (V): CA 61.194 61.194 60.668 0.526 RESID 79 (V): CB 36.221 36.221 35.736 0.485 RESID 79 (V): H 8.031 8.031 7.614 0.417 RESID 80 (L): N 126.993 126.993 121.108 5.885 RESID 80 (L): HA 5.448 5.448 4.925 0.523 RESID 80 (L): C 176.805 176.805 175.313 1.492 RESID 80 (L): CA 52.343 52.343 52.945 -0.602 RESID 80 (L): CB 42.241 42.241 44.628 -2.387 RESID 80 (L): H 9.281 9.281 8.277 1.004 RESID 81 (D): N 130.050 130.050 121.437 8.613 RESID 81 (D): HA 4.399 4.399 4.620 -0.221 RESID 81 (D): C 174.998 174.998 177.399 -2.401 RESID 81 (D): CA 52.548 52.548 54.266 -1.718 RESID 81 (D): CB 40.266 40.266 42.504 -2.238 RESID 81 (D): H 9.641 9.641 8.586 1.055 RESID 82 (A): N 120.186 120.186 121.989 -1.803 RESID 82 (A): HA 3.877 3.877 3.950 -0.073 RESID 82 (A): C 179.744 179.744 178.809 0.935 RESID 82 (A): CA 56.312 56.312 54.989 1.323 RESID 82 (A): CB 18.493 18.493 18.510 -0.017 RESID 82 (A): H 8.685 8.685 8.077 0.608 RESID 83 (E): N 119.451 119.451 118.212 1.239 RESID 83 (E): HA 4.057 4.057 3.960 0.097 RESID 83 (E): C 179.015 179.015 178.443 0.572 RESID 83 (E): CA 59.688 59.688 58.903 0.785 RESID 83 (E): CB 29.435 29.435 28.829 0.605 RESID 83 (E): H 8.059 8.059 8.186 -0.127 RESID 84 (E): N 122.603 122.603 119.907 2.696 RESID 84 (E): HA 4.195 4.195 4.031 0.164 RESID 84 (E): C 179.925 179.925 178.927 0.998 RESID 84 (E): CA 59.125 59.125 58.608 0.517 RESID 84 (E): CB 30.051 30.051 29.177 0.874 RESID 84 (E): H 8.833 8.833 7.991 0.842 RESID 85 (Q): N 116.738 116.738 119.137 -2.399 RESID 85 (Q): HA 3.646 3.646 4.038 -0.392 RESID 85 (Q): C 177.177 177.177 178.094 -0.917 RESID 85 (Q): CA 59.672 59.672 58.732 0.940 RESID 85 (Q): CB 30.205 30.205 27.977 2.228 RESID 85 (Q): H 8.661 8.661 7.750 0.911 RESID 86 (M): N 119.303 119.303 119.485 -0.182 RESID 86 (M): HA 4.121 4.121 4.095 0.026 RESID 86 (M): C 178.198 178.198 177.866 0.332 RESID 86 (M): CA 58.602 58.602 58.035 0.568 RESID 86 (M): CB 32.195 32.195 32.344 -0.149 RESID 86 (M): H 7.863 7.863 7.641 0.222 RESID 87 (K): N 120.999 120.999 119.382 1.617 RESID 87 (K): HA 4.080 4.080 3.933 0.147 RESID 87 (K): C 178.301 178.301 178.822 -0.521 RESID 87 (K): CA 59.559 59.559 59.400 0.159 RESID 87 (K): CB 32.134 32.134 32.349 -0.215 RESID 87 (K): H 7.971 7.971 7.460 0.511 RESID 88 (M): N 120.163 120.163 119.735 0.428 RESID 88 (M): HA 3.152 3.152 3.787 -0.635 RESID 88 (M): C 176.828 176.828 178.019 -1.191 RESID 88 (M): CA 59.516 59.516 58.828 0.688 RESID 88 (M): CB 33.035 33.035 32.458 0.577 RESID 88 (M): H 7.725 7.725 8.142 -0.417 RESID 89 (A): N 120.452 120.452 120.193 0.259 RESID 89 (A): HA 3.816 3.816 3.999 -0.183 RESID 89 (A): C 179.877 179.877 179.182 0.695 RESID 89 (A): CA 55.585 55.585 55.153 0.432 RESID 89 (A): CB 17.914 17.914 17.799 0.115 RESID 89 (A): H 8.520 8.520 8.093 0.427 RESID 90 (H): N 115.747 115.747 116.750 -1.003 RESID 90 (H): HA 4.399 4.399 4.248 0.151 RESID 90 (H): C 177.237 177.237 177.262 -0.025 RESID 90 (H): CA 58.572 58.572 59.731 -1.159 RESID 90 (H): CB 28.553 28.553 29.866 -1.313 RESID 90 (H): H 8.152 8.152 7.926 0.226 RESID 91 (D): N 122.050 122.050 119.565 2.485 RESID 91 (D): HA 4.505 4.505 4.558 -0.053 RESID 91 (D): C 178.749 178.749 178.981 -0.232 RESID 91 (D): CA 57.189 57.189 56.796 0.393 RESID 91 (D): CB 40.544 40.544 41.043 -0.499 RESID 91 (D): H 8.333 8.333 8.190 0.143 RESID 92 (L): N 119.993 119.993 120.995 -1.002 RESID 92 (L): HA 4.008 4.008 4.117 -0.109 RESID 92 (L): C 177.901 177.901 179.347 -1.446 RESID 92 (L): CA 57.871 57.871 57.337 0.534 RESID 92 (L): CB 41.528 41.528 40.977 0.551 RESID 92 (L): H 8.593 8.593 8.356 0.237 RESID 93 (E): N 118.549 118.549 119.571 -1.022 RESID 93 (E): HA 3.991 3.991 3.957 0.034 RESID 93 (E): C 178.558 178.558 178.800 -0.242 RESID 93 (E): CA 58.924 58.924 59.055 -0.131 RESID 93 (E): CB 29.191 29.191 28.921 0.271 RESID 93 (E): H 7.818 7.818 8.753 -0.935 RESID 94 (G): N 106.996 106.996 106.356 0.640 RESID 94 (G): C 175.242 175.242 176.425 -1.183 RESID 94 (G): CA 46.744 46.744 46.723 0.021 RESID 94 (G): H 7.838 7.838 7.581 0.257 RESID 95 (Q): N 120.723 120.723 120.112 0.611 RESID 95 (Q): HA 4.228 4.228 4.063 0.165 RESID 95 (Q): C 177.468 177.468 178.570 -1.102 RESID 95 (Q): CA 57.927 57.927 58.847 -0.920 RESID 95 (Q): CB 29.300 29.300 28.148 1.152 RESID 95 (Q): H 8.022 8.022 8.382 -0.360 RESID 96 (K): N 120.649 120.649 119.344 1.305 RESID 96 (K): HA 3.966 3.966 3.957 0.009 RESID 96 (K): C 177.012 177.012 179.029 -2.017 RESID 96 (K): CA 59.145 59.145 59.910 -0.765 RESID 96 (K): CB 32.530 32.530 31.743 0.787 RESID 96 (K): H 8.360 8.360 7.653 0.707 RESID 97 (S): N 114.589 114.589 114.917 -0.328 RESID 97 (S): HA 4.323 4.323 4.149 0.174 RESID 97 (S): C 175.141 175.141 176.430 -1.289 RESID 97 (S): CA 60.369 60.369 61.738 -1.369 RESID 97 (S): CB 63.300 63.300 62.907 0.393 RESID 97 (S): H 8.189 8.189 7.643 0.546 RESID 98 (D): N 121.767 121.767 122.764 -0.997 RESID 98 (D): HA 4.552 4.552 4.417 0.135 RESID 98 (D): C 177.274 177.274 178.588 -1.314 RESID 98 (D): CA 56.143 56.143 57.153 -1.010 RESID 98 (D): CB 40.952 40.952 40.848 0.104 RESID 98 (D): H 8.084 8.084 7.615 0.469 RESID 99 (L): N 120.708 120.708 119.623 1.085 RESID 99 (L): HA 4.172 4.172 3.881 0.291 RESID 99 (L): C 177.628 177.628 178.951 -1.323 RESID 99 (L): CA 57.048 57.048 58.280 -1.232 RESID 99 (L): CB 42.017 42.017 41.684 0.334 RESID 99 (L): H 7.976 7.976 8.091 -0.115 RESID 100 (N): N 117.979 117.979 117.419 0.560 RESID 100 (N): HA 4.597 4.597 4.352 0.245 RESID 100 (N): C 176.322 176.322 176.732 -0.410 RESID 100 (N): CA 54.742 54.742 55.970 -1.228 RESID 100 (N): CB 38.248 38.248 37.858 0.391 RESID 100 (N): H 8.403 8.403 8.253 0.150 RESID 101 (N): N 119.113 119.113 117.368 1.745 RESID 101 (N): HA 4.631 4.631 4.473 0.158 RESID 101 (N): C 175.721 175.721 177.808 -2.087 RESID 101 (N): CA 54.642 54.642 55.215 -0.573 RESID 101 (N): CB 38.481 38.481 39.104 -0.623 RESID 101 (N): H 8.213 8.213 7.812 0.401 RESID 102 (Q): N 120.008 120.008 120.014 -0.006 RESID 102 (Q): HA 4.225 4.225 4.121 0.104 RESID 102 (Q): C 176.870 176.870 176.623 0.247 RESID 102 (Q): CA 57.481 57.481 58.193 -0.712 RESID 102 (Q): CB 29.399 29.399 29.232 0.167 RESID 102 (Q): H 8.163 8.163 7.960 0.203 RESID 103 (L): N 121.333 121.333 116.234 5.099 RESID 103 (L): HA 4.209 4.209 4.618 -0.409 RESID 103 (L): C 177.379 177.379 174.813 2.566 RESID 103 (L): CA 56.212 56.212 53.241 2.971 RESID 103 (L): CB 42.200 42.200 45.090 -2.890 RESID 103 (L): H 8.287 8.287 8.062 0.225 RESID 104 (A): N 122.897 122.897 125.111 -2.214 RESID 104 (A): HA 4.251 4.251 4.119 0.132 RESID 104 (A): C 177.573 177.573 177.139 0.434 RESID 104 (A): CA 53.281 53.281 53.938 -0.657 RESID 104 (A): CB 18.990 18.990 19.024 -0.034 RESID 104 (A): H 7.949 7.949 8.200 -0.251 RESID 105 (E): N 117.921 117.921 121.115 -3.194 RESID 105 (E): HA 4.278 4.278 4.300 -0.022 RESID 105 (E): C 175.855 175.855 175.512 0.343 RESID 105 (E): CA 56.654 56.654 57.293 -0.639 RESID 105 (E): CB 30.095 30.095 29.718 0.377 RESID 105 (E): H 7.961 7.961 8.743 -0.782 RESID 106 (L): N 121.805 121.805 119.889 1.916 RESID 106 (L): HA 4.345 4.345 4.452 -0.107 RESID 106 (L): C 176.249 176.249 177.387 -1.138 RESID 106 (L): CA 55.314 55.314 55.533 -0.219 RESID 106 (L): CB 42.585 42.585 42.055 0.530 RESID 106 (L): H 7.919 7.919 8.043 -0.124 N HA C CA CB H RESID 14 (L): 1.495 0.159 -1.274 -0.887 0.193 0.299 RESID 15 (V): 2.096 0.225 ----- -0.440 0.060 0.310 RESID 16 (P): ----- -0.100 -0.913 0.351 -0.284 ----- RESID 17 (R): -0.142 0.193 -0.357 -1.352 0.837 -0.113 RESID 18 (G): 3.815 ----- -0.776 0.802 ----- 0.630 RESID 19 (S): 0.246 -0.230 0.621 1.362 -0.337 0.076 RESID 20 (H): -0.823 0.161 -0.450 0.160 -0.721 -0.074 RESID 21 (M): -0.159 0.306 -1.837 -1.828 0.681 -0.332 RESID 22 (A): 1.765 0.193 -1.879 -0.701 0.974 0.158 RESID 23 (S): -0.033 0.206 -1.633 -2.029 0.589 0.491 RESID 24 (K): 1.555 0.041 -0.902 0.599 0.456 0.496 RESID 25 (R): 0.749 0.043 -1.000 -0.433 -0.445 0.192 RESID 26 (D): 2.975 0.014 -0.521 -0.762 -0.581 0.679 RESID 27 (K): 1.682 0.127 -1.225 0.770 0.291 0.689 RESID 28 (I): -0.368 -0.164 -1.071 0.282 0.478 -0.533 RESID 29 (A): 1.839 0.279 1.062 0.861 -0.338 0.271 RESID 30 (D): -2.048 -0.022 -0.090 -0.125 1.602 0.411 RESID 31 (I): 1.256 -0.150 -0.181 1.391 -0.597 0.596 RESID 32 (Q): -1.197 -0.137 1.188 1.262 0.236 0.576 RESID 33 (E): 0.354 0.059 -0.351 0.277 0.030 0.068 RESID 34 (A): -0.220 -0.084 -0.243 0.299 0.607 0.530 RESID 35 (L): -2.256 0.092 -1.885 0.453 0.339 0.842 RESID 36 (A): -3.836 0.263 -0.630 -1.424 0.667 -0.367 RESID 37 (H): -1.494 0.228 -0.016 0.352 0.863 -0.741 RESID 38 (A): -3.297 -0.034 0.946 2.091 -1.168 0.094 RESID 39 (D): -2.301 0.454 -0.721 -1.210 -0.061 0.447 RESID 40 (A): 9.728 0.309 -1.308 -0.213 0.782 -0.241 RESID 41 (N): -4.183 0.153 -0.625 -1.438 -1.525 -0.418 RESID 42 (A): -1.723 -0.073 -1.889 0.130 0.086 0.046 RESID 43 (D): -3.031 0.240 0.861 -0.903 -0.180 -0.159 RESID 44 (Q): 2.127 -0.174 -0.017 1.571 -0.711 1.291 RESID 45 (H): -1.712 -0.178 -1.303 -0.561 -1.544 0.594 RESID 46 (L): 1.110 0.767 -0.076 -1.180 -0.454 0.437 RESID 47 (D): 2.817 0.213 -1.066 1.693 -1.159 0.650 RESID 48 (F): -3.869 -0.614 -1.064 0.929 -0.533 -0.851 RESID 49 (D): -0.352 -0.032 0.211 -0.216 0.124 -0.193 RESID 50 (E): 0.447 -0.002 0.756 -0.023 0.468 0.251 RESID 51 (W): -0.269 -0.016 -3.060 -1.768 0.719 0.154 RESID 52 (R): -1.919 -0.165 -1.499 -0.259 -0.325 0.462 RESID 53 (Q): -0.409 -0.028 -0.474 0.205 -0.324 -0.116 RESID 54 (E): -2.566 0.093 -1.492 -0.361 -0.137 -0.569 RESID 55 (L): -1.511 -0.026 0.344 0.105 -0.557 -0.295 RESID 56 (K): 0.872 0.001 2.125 -0.224 -1.246 1.059 RESID 57 (C): 3.240 0.000 -0.612 2.283 -0.589 -0.108 RESID 58 (R): -2.351 0.082 -1.191 0.969 2.045 -0.468 RESID 59 (G): 0.100 ----- -0.419 0.247 ----- -0.031 RESID 60 (H): 0.351 -0.471 -0.120 2.897 1.219 0.180 RESID 61 (A): 0.232 -0.120 0.143 1.191 -0.823 0.606 RESID 62 (D): 0.867 -0.044 -1.037 0.454 -0.006 0.023 RESID 63 (A): -2.897 0.092 0.435 0.222 0.242 0.684 RESID 64 (D): -1.928 0.208 -1.652 0.138 1.111 -1.477 RESID 65 (I): 0.838 -0.286 1.209 1.609 0.635 0.259 RESID 66 (E): -2.302 0.253 -0.692 -0.171 0.858 0.254 RESID 67 (A): -0.039 -0.050 0.774 0.791 0.189 0.478 RESID 68 (V): -1.146 0.207 -1.686 1.075 0.736 0.988 RESID 69 (F): -2.723 -0.685 -0.195 0.822 0.641 -0.634 RESID 70 (A): -2.404 -0.077 0.183 0.201 0.109 0.427 RESID 71 (K): -2.415 -0.066 -1.167 -0.338 0.256 -0.349 RESID 72 (Y): -1.192 -0.253 -2.554 0.525 0.135 -0.444 RESID 73 (D): -0.545 0.132 -0.388 -2.769 1.226 -0.520 RESID 74 (V): 1.699 0.066 -0.089 -0.109 -0.218 -0.709 RESID 75 (D): -0.831 0.071 0.067 -2.010 -0.513 -0.370 RESID 76 (G): 0.065 ----- -1.067 0.719 ----- -0.318 RESID 77 (D): 2.452 0.054 -1.401 -0.139 0.181 -0.094 RESID 78 (R): 2.526 -0.312 0.411 -2.166 -3.270 1.916 RESID 79 (V): 2.748 0.244 0.058 0.526 0.485 0.417 RESID 80 (L): 5.885 0.523 1.492 -0.602 -2.387 1.004 RESID 81 (D): 8.613 -0.221 -2.401 -1.718 -2.238 1.055 RESID 82 (A): -1.803 -0.073 0.935 1.323 -0.017 0.608 RESID 83 (E): 1.239 0.097 0.572 0.785 0.605 -0.127 RESID 84 (E): 2.696 0.164 0.998 0.517 0.874 0.842 RESID 85 (Q): -2.399 -0.392 -0.917 0.940 2.228 0.911 RESID 86 (M): -0.182 0.026 0.332 0.568 -0.149 0.222 RESID 87 (K): 1.617 0.147 -0.521 0.159 -0.215 0.511 RESID 88 (M): 0.428 -0.635 -1.191 0.688 0.577 -0.417 RESID 89 (A): 0.259 -0.183 0.695 0.432 0.115 0.427 RESID 90 (H): -1.003 0.151 -0.025 -1.159 -1.313 0.226 RESID 91 (D): 2.485 -0.053 -0.232 0.393 -0.499 0.143 RESID 92 (L): -1.002 -0.109 -1.446 0.534 0.551 0.237 RESID 93 (E): -1.022 0.034 -0.242 -0.131 0.271 -0.935 RESID 94 (G): 0.640 ----- -1.183 0.021 ----- 0.257 RESID 95 (Q): 0.611 0.165 -1.102 -0.920 1.152 -0.360 RESID 96 (K): 1.305 0.009 -2.017 -0.765 0.787 0.707 RESID 97 (S): -0.328 0.174 -1.289 -1.369 0.393 0.546 RESID 98 (D): -0.997 0.135 -1.314 -1.010 0.104 0.469 RESID 99 (L): 1.085 0.291 -1.323 -1.232 0.334 -0.115 RESID 100 (N): 0.560 0.245 -0.410 -1.228 0.391 0.150 RESID 101 (N): 1.745 0.158 -2.087 -0.573 -0.623 0.401 RESID 102 (Q): -0.006 0.104 0.247 -0.712 0.167 0.203 RESID 103 (L): 5.099 -0.409 2.566 2.971 -2.890 0.225 RESID 104 (A): -2.214 0.132 0.434 -0.657 -0.034 -0.251 RESID 105 (E): -3.194 -0.022 0.343 -0.639 0.377 -0.782 RESID 106 (L): 1.916 -0.107 -1.138 -0.219 0.530 -0.124 DATA CS_STAT_INFO N RMS: 2.391 ppm Count: 93 Average Difference: -0.136 +/- 2.400 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 97 Average Difference: -0.031 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 1.142 ppm Count: 93 Average Difference: 0.500 +/- 1.032 ppm DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 94 Average Difference: -0.019 +/- 1.084 ppm DATA CS_STAT_INFO CB RMS: 0.918 ppm Count: 89 Average Difference: -0.018 +/- 0.923 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 93 Average Difference: -0.156 +/- 0.540 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.607 110.607 109.600 1.007 RESID 13 (G): C 173.208 173.208 176.358 -3.150 RESID 13 (G): CA 45.298 45.298 45.737 -0.439 RESID 13 (G): H 8.394 8.394 8.110 0.284 RESID 14 (L): N 121.598 121.598 120.278 1.320 RESID 14 (L): HA 4.348 4.348 4.352 -0.004 RESID 14 (L): C 176.527 176.527 177.134 -0.607 RESID 14 (L): CA 55.160 55.160 56.318 -1.158 RESID 14 (L): CB 42.475 42.475 42.346 0.129 RESID 14 (L): H 8.063 8.063 7.792 0.271 RESID 15 (V): N 122.437 122.437 116.860 5.577 RESID 15 (V): HA 4.384 4.384 4.452 -0.068 RESID 15 (V): CA 59.846 59.846 60.259 -0.413 RESID 15 (V): CB 32.591 32.591 33.758 -1.167 RESID 15 (V): H 8.103 8.103 7.553 0.550 RESID 16 (P): HA 4.395 4.395 4.565 -0.170 RESID 16 (P): C 176.519 176.519 177.757 -1.238 RESID 16 (P): CA 63.302 63.302 64.013 -0.711 RESID 16 (P): CB 32.120 32.120 32.135 -0.015 RESID 17 (R): N 121.818 121.818 118.223 3.595 RESID 17 (R): HA 4.296 4.296 4.242 0.054 RESID 17 (R): C 176.609 176.609 177.352 -0.743 RESID 17 (R): CA 56.689 56.689 56.050 0.639 RESID 17 (R): CB 30.802 30.802 29.687 1.115 RESID 17 (R): H 8.491 8.491 8.281 0.210 RESID 18 (G): N 109.904 109.904 108.276 1.628 RESID 18 (G): C 173.903 173.903 173.227 0.676 RESID 18 (G): CA 45.649 45.649 44.665 0.984 RESID 18 (G): H 8.526 8.526 7.414 1.112 RESID 19 (S): N 115.606 115.606 116.460 -0.854 RESID 19 (S): HA 4.375 4.375 4.595 -0.220 RESID 19 (S): C 174.629 174.629 173.607 1.022 RESID 19 (S): CA 59.087 59.087 58.921 0.166 RESID 19 (S): CB 63.703 63.703 63.200 0.502 RESID 19 (S): H 8.143 8.143 8.548 -0.405 RESID 20 (H): N 120.215 120.215 119.295 0.920 RESID 20 (H): HA 4.630 4.630 4.660 -0.030 RESID 20 (H): C 175.272 175.272 175.147 0.125 RESID 20 (H): CA 56.893 56.893 56.609 0.284 RESID 20 (H): CB 29.460 29.460 29.654 -0.194 RESID 20 (H): H 8.291 8.291 8.019 0.272 RESID 21 (M): N 120.799 120.799 122.406 -1.607 RESID 21 (M): HA 4.265 4.265 4.141 0.124 RESID 21 (M): C 175.870 175.870 178.251 -2.381 RESID 21 (M): CA 57.111 57.111 58.407 -1.296 RESID 21 (M): CB 33.032 33.032 31.698 1.334 RESID 21 (M): H 8.246 8.246 8.097 0.149 RESID 22 (A): N 123.852 123.852 119.765 4.087 RESID 22 (A): HA 4.177 4.177 4.016 0.161 RESID 22 (A): C 177.650 177.650 179.096 -1.446 RESID 22 (A): CA 53.925 53.925 55.885 -1.960 RESID 22 (A): CB 18.800 18.800 18.151 0.649 RESID 22 (A): H 8.336 8.336 8.041 0.295 RESID 23 (S): N 114.231 114.231 114.153 0.078 RESID 23 (S): HA 4.401 4.401 4.097 0.304 RESID 23 (S): C 175.352 175.352 176.532 -1.180 RESID 23 (S): CA 59.401 59.401 61.194 -1.793 RESID 23 (S): CB 63.755 63.755 62.324 1.431 RESID 23 (S): H 8.204 8.204 8.048 0.156 RESID 24 (K): N 123.227 123.227 121.867 1.360 RESID 24 (K): HA 4.122 4.122 4.038 0.084 RESID 24 (K): C 177.114 177.114 178.078 -0.964 RESID 24 (K): CA 58.925 58.925 58.941 -0.016 RESID 24 (K): CB 32.610 32.610 32.407 0.203 RESID 24 (K): H 8.230 8.230 8.099 0.131 RESID 25 (R): N 120.391 120.391 116.834 3.557 RESID 25 (R): HA 3.928 3.928 4.226 -0.298 RESID 25 (R): C 177.079 177.079 178.617 -1.538 RESID 25 (R): CA 59.101 59.101 58.135 0.966 RESID 25 (R): CB 29.590 29.590 30.526 -0.936 RESID 25 (R): H 8.292 8.292 8.045 0.247 RESID 26 (D): N 120.402 120.402 120.351 0.051 RESID 26 (D): HA 4.473 4.473 4.521 -0.048 RESID 26 (D): C 177.245 177.245 178.175 -0.930 RESID 26 (D): CA 56.265 56.265 56.753 -0.488 RESID 26 (D): CB 40.426 40.426 39.942 0.484 RESID 26 (D): H 8.260 8.260 8.661 -0.401 RESID 27 (K): N 121.884 121.884 120.686 1.198 RESID 27 (K): HA 4.176 4.176 4.070 0.106 RESID 27 (K): C 177.769 177.769 178.349 -0.580 RESID 27 (K): CA 59.566 59.566 58.995 0.571 RESID 27 (K): CB 32.658 32.658 32.117 0.541 RESID 27 (K): H 8.075 8.075 7.629 0.446 RESID 28 (I): N 118.906 118.906 115.905 3.001 RESID 28 (I): HA 3.656 3.656 3.812 -0.156 RESID 28 (I): C 176.981 176.981 177.342 -0.361 RESID 28 (I): CA 64.838 64.838 64.007 0.831 RESID 28 (I): CB 37.761 37.761 37.260 0.501 RESID 28 (I): H 8.029 8.029 7.541 0.488 RESID 29 (A): N 122.140 122.140 124.170 -2.030 RESID 29 (A): HA 4.377 4.377 3.896 0.481 RESID 29 (A): C 179.641 179.641 179.379 0.262 RESID 29 (A): CA 54.762 54.762 55.681 -0.919 RESID 29 (A): CB 18.241 18.241 18.021 0.220 RESID 29 (A): H 8.125 8.125 8.543 -0.418 RESID 30 (D): N 118.264 118.264 118.789 -0.525 RESID 30 (D): HA 4.416 4.416 4.384 0.032 RESID 30 (D): C 177.548 177.548 178.567 -1.019 RESID 30 (D): CA 57.411 57.411 57.152 0.259 RESID 30 (D): CB 42.351 42.351 40.475 1.876 RESID 30 (D): H 8.032 8.032 7.908 0.124 RESID 31 (I): N 119.877 119.877 120.983 -1.106 RESID 31 (I): HA 3.492 3.492 3.574 -0.082 RESID 31 (I): C 177.006 177.006 177.851 -0.845 RESID 31 (I): CA 64.957 64.957 65.138 -0.181 RESID 31 (I): CB 37.176 37.176 38.019 -0.843 RESID 31 (I): H 8.011 8.011 7.275 0.736 RESID 32 (Q): N 118.920 118.920 119.987 -1.067 RESID 32 (Q): HA 3.877 3.877 3.939 -0.062 RESID 32 (Q): C 178.977 178.977 178.267 0.710 RESID 32 (Q): CA 60.120 60.120 59.806 0.314 RESID 32 (Q): CB 29.352 29.352 28.675 0.677 RESID 32 (Q): H 8.545 8.545 8.772 -0.227 RESID 33 (E): N 120.014 120.014 119.350 0.664 RESID 33 (E): HA 4.065 4.065 4.143 -0.078 RESID 33 (E): C 178.491 178.491 179.207 -0.716 RESID 33 (E): CA 59.283 59.283 59.073 0.210 RESID 33 (E): CB 29.168 29.168 29.297 -0.129 RESID 33 (E): H 8.081 8.081 7.654 0.427 RESID 34 (A): N 123.236 123.236 122.156 1.080 RESID 34 (A): HA 3.930 3.930 3.993 -0.063 RESID 34 (A): C 179.129 179.129 178.784 0.345 RESID 34 (A): CA 55.367 55.367 55.114 0.253 RESID 34 (A): CB 18.810 18.810 18.548 0.262 RESID 34 (A): H 8.319 8.319 7.619 0.700 RESID 35 (L): N 117.635 117.635 118.632 -0.997 RESID 35 (L): HA 4.015 4.015 4.359 -0.344 RESID 35 (L): C 177.772 177.772 178.685 -0.913 RESID 35 (L): CA 58.222 58.222 57.111 1.111 RESID 35 (L): CB 42.139 42.139 42.130 0.009 RESID 35 (L): H 8.384 8.384 7.433 0.951 RESID 36 (A): N 117.942 117.942 121.818 -3.876 RESID 36 (A): HA 4.234 4.234 3.967 0.267 RESID 36 (A): C 178.195 178.195 179.258 -1.063 RESID 36 (A): CA 53.510 53.510 54.874 -1.365 RESID 36 (A): CB 18.836 18.836 18.514 0.322 RESID 36 (A): H 7.339 7.339 8.318 -0.979 RESID 37 (H): N 114.226 114.226 115.122 -0.896 RESID 37 (H): HA 4.694 4.694 4.502 0.192 RESID 37 (H): C 174.813 174.813 175.024 -0.211 RESID 37 (H): CA 56.789 56.789 56.678 0.111 RESID 37 (H): CB 30.662 30.662 28.700 1.962 RESID 37 (H): H 7.760 7.760 8.627 -0.867 RESID 38 (A): N 119.065 119.065 120.751 -1.686 RESID 38 (A): HA 4.227 4.227 4.470 -0.243 RESID 38 (A): C 177.277 177.277 176.490 0.787 RESID 38 (A): CA 54.329 54.329 51.942 2.387 RESID 38 (A): CB 19.515 19.515 20.836 -1.321 RESID 38 (A): H 8.088 8.088 7.781 0.307 RESID 39 (D): N 116.841 116.841 120.176 -3.335 RESID 39 (D): HA 4.613 4.613 4.207 0.406 RESID 39 (D): C 176.150 176.150 176.950 -0.800 RESID 39 (D): CA 53.718 53.718 55.496 -1.778 RESID 39 (D): CB 38.660 38.660 39.160 -0.500 RESID 39 (D): H 8.227 8.227 7.906 0.321 RESID 40 (A): N 132.040 132.040 124.191 7.849 RESID 40 (A): HA 4.176 4.176 4.002 0.174 RESID 40 (A): C 177.622 177.622 179.316 -1.694 RESID 40 (A): CA 54.476 54.476 54.030 0.446 RESID 40 (A): CB 19.615 19.615 18.863 0.752 RESID 40 (A): H 8.234 8.234 8.226 0.008 RESID 41 (N): N 112.590 112.590 117.835 -5.245 RESID 41 (N): HA 4.787 4.787 4.682 0.105 RESID 41 (N): C 174.023 174.023 174.830 -0.807 RESID 41 (N): CA 51.556 51.556 52.805 -1.249 RESID 41 (N): CB 36.952 36.952 38.507 -1.555 RESID 41 (N): H 7.773 7.773 8.259 -0.486 RESID 42 (A): N 120.067 120.067 119.686 0.381 RESID 42 (A): HA 3.995 3.995 4.056 -0.061 RESID 42 (A): C 175.449 175.449 177.242 -1.793 RESID 42 (A): CA 53.334 53.334 53.224 0.110 RESID 42 (A): CB 17.114 17.114 16.802 0.312 RESID 42 (A): H 7.826 7.826 7.874 -0.048 RESID 43 (D): N 116.878 116.878 118.240 -1.362 RESID 43 (D): HA 4.804 4.804 4.602 0.202 RESID 43 (D): C 178.263 178.263 176.976 1.287 RESID 43 (D): CA 52.957 52.957 53.513 -0.556 RESID 43 (D): CB 41.009 41.009 41.299 -0.290 RESID 43 (D): H 8.054 8.054 7.993 0.061 RESID 44 (Q): N 116.908 116.908 112.251 4.657 RESID 44 (Q): HA 3.813 3.813 3.842 -0.029 RESID 44 (Q): C 173.903 173.903 173.926 -0.023 RESID 44 (Q): CA 58.407 58.407 57.576 0.831 RESID 44 (Q): CB 25.863 25.863 26.119 -0.256 RESID 44 (Q): H 9.812 9.812 8.756 1.056 RESID 45 (H): N 116.093 116.093 116.008 0.085 RESID 45 (H): HA 4.691 4.691 4.781 -0.090 RESID 45 (H): C 172.739 172.739 173.983 -1.244 RESID 45 (H): CA 54.059 54.059 54.714 -0.655 RESID 45 (H): CB 30.756 30.756 31.971 -1.215 RESID 45 (H): H 8.297 8.297 8.110 0.187 RESID 46 (L): N 127.499 127.499 125.502 1.997 RESID 46 (L): HA 5.390 5.390 4.597 0.793 RESID 46 (L): C 175.125 175.125 175.721 -0.596 RESID 46 (L): CA 53.152 53.152 54.149 -0.997 RESID 46 (L): CB 42.793 42.793 43.813 -1.020 RESID 46 (L): H 8.900 8.900 8.485 0.415 RESID 47 (D): N 126.851 126.851 125.426 1.425 RESID 47 (D): HA 5.139 5.139 4.945 0.194 RESID 47 (D): C 175.732 175.732 176.943 -1.211 RESID 47 (D): CA 54.130 54.130 52.273 1.857 RESID 47 (D): CB 41.943 41.943 42.981 -1.038 RESID 47 (D): H 9.149 9.149 8.386 0.763 RESID 48 (F): N 119.637 119.637 123.200 -3.563 RESID 48 (F): HA 3.546 3.546 4.123 -0.577 RESID 48 (F): C 175.740 175.740 176.928 -1.188 RESID 48 (F): CA 62.782 62.782 62.577 0.205 RESID 48 (F): CB 38.672 38.672 39.436 -0.764 RESID 48 (F): H 8.240 8.240 9.009 -0.769 RESID 49 (D): N 117.321 117.321 117.438 -0.117 RESID 49 (D): HA 4.256 4.256 4.294 -0.038 RESID 49 (D): C 178.782 178.782 178.422 0.360 RESID 49 (D): CA 58.069 58.069 58.491 -0.422 RESID 49 (D): CB 40.422 40.422 40.575 -0.152 RESID 49 (D): H 8.548 8.548 9.009 -0.461 RESID 50 (E): N 120.846 120.846 120.507 0.339 RESID 50 (E): HA 4.024 4.024 3.948 0.076 RESID 50 (E): C 179.413 179.413 178.775 0.638 RESID 50 (E): CA 59.225 59.225 59.049 0.176 RESID 50 (E): CB 29.976 29.976 29.587 0.390 RESID 50 (E): H 8.148 8.148 7.948 0.200 RESID 51 (W): N 121.220 121.220 121.527 -0.307 RESID 51 (W): HA 4.102 4.102 4.150 -0.048 RESID 51 (W): C 174.989 174.989 177.969 -2.980 RESID 51 (W): CA 59.697 59.697 60.019 -0.322 RESID 51 (W): CB 30.331 30.331 29.690 0.641 RESID 51 (W): H 8.102 8.102 7.883 0.219 RESID 52 (R): N 117.403 117.403 119.361 -1.958 RESID 52 (R): HA 3.472 3.472 3.444 0.028 RESID 52 (R): C 177.176 177.176 178.337 -1.161 RESID 52 (R): CA 59.421 59.421 59.887 -0.466 RESID 52 (R): CB 29.386 29.386 29.864 -0.478 RESID 52 (R): H 8.829 8.829 8.425 0.404 RESID 53 (Q): N 116.854 116.854 117.865 -1.011 RESID 53 (Q): HA 3.928 3.928 3.963 -0.035 RESID 53 (Q): C 177.910 177.910 178.076 -0.166 RESID 53 (Q): CA 59.160 59.160 58.893 0.267 RESID 53 (Q): CB 28.214 28.214 28.581 -0.366 RESID 53 (Q): H 8.102 8.102 8.258 -0.156 RESID 54 (E): N 118.214 118.214 120.300 -2.086 RESID 54 (E): HA 4.035 4.035 3.928 0.107 RESID 54 (E): C 177.416 177.416 179.057 -1.641 RESID 54 (E): CA 58.554 58.554 59.256 -0.702 RESID 54 (E): CB 29.089 29.089 29.567 -0.478 RESID 54 (E): H 7.335 7.335 8.098 -0.763 RESID 55 (L): N 117.158 117.158 118.709 -1.551 RESID 55 (L): HA 3.719 3.719 3.714 0.005 RESID 55 (L): C 179.531 179.531 178.990 0.541 RESID 55 (L): CA 58.197 58.197 57.211 0.986 RESID 55 (L): CB 40.950 40.950 41.283 -0.333 RESID 55 (L): H 7.808 7.808 7.974 -0.166 RESID 56 (K): N 122.361 122.361 121.816 0.545 RESID 56 (K): HA 4.152 4.152 4.193 -0.041 RESID 56 (K): C 180.894 180.894 178.624 2.270 RESID 56 (K): CA 59.120 59.120 59.315 -0.195 RESID 56 (K): CB 30.939 30.939 32.290 -1.351 RESID 56 (K): H 9.053 9.053 8.064 0.989 RESID 57 (C): N 119.075 119.075 114.827 4.248 RESID 57 (C): HA 4.272 4.272 4.317 -0.045 RESID 57 (C): C 175.341 175.341 175.949 -0.608 RESID 57 (C): CA 62.333 62.333 60.333 2.001 RESID 57 (C): CB 26.138 26.138 27.027 -0.889 RESID 57 (C): H 7.613 7.613 7.706 -0.093 RESID 58 (R): N 117.365 117.365 120.518 -3.153 RESID 58 (R): HA 4.284 4.284 4.386 -0.102 RESID 58 (R): C 175.407 175.407 176.941 -1.534 RESID 58 (R): CA 56.137 56.137 54.202 1.935 RESID 58 (R): CB 31.128 31.128 28.771 2.357 RESID 58 (R): H 7.015 7.015 7.505 -0.490 RESID 59 (G): N 106.720 106.720 106.869 -0.149 RESID 59 (G): C 174.308 174.308 174.249 0.059 RESID 59 (G): CA 45.858 45.858 45.416 0.442 RESID 59 (G): H 7.709 7.709 7.964 -0.255 RESID 60 (H): N 119.631 119.631 119.587 0.044 RESID 60 (H): HA 4.358 4.358 4.635 -0.277 RESID 60 (H): C 173.943 173.943 174.288 -0.345 RESID 60 (H): CA 56.935 56.935 54.901 2.034 RESID 60 (H): CB 31.979 31.979 30.194 1.785 RESID 60 (H): H 7.755 7.755 7.792 -0.037 RESID 61 (A): N 124.465 124.465 125.732 -1.267 RESID 61 (A): HA 4.401 4.401 4.537 -0.136 RESID 61 (A): C 178.070 178.070 177.976 0.094 RESID 61 (A): CA 51.535 51.535 50.462 1.073 RESID 61 (A): CB 19.539 19.539 21.106 -1.567 RESID 61 (A): H 9.006 9.006 8.325 0.681 RESID 62 (D): N 122.759 122.759 121.393 1.366 RESID 62 (D): HA 4.352 4.352 4.449 -0.097 RESID 62 (D): C 177.766 177.766 177.194 0.572 RESID 62 (D): CA 58.374 58.374 56.807 1.567 RESID 62 (D): CB 40.571 40.571 40.368 0.203 RESID 62 (D): H 8.821 8.821 8.911 -0.090 RESID 63 (A): N 119.694 119.694 122.122 -2.428 RESID 63 (A): HA 4.210 4.210 4.182 0.028 RESID 63 (A): C 179.880 179.880 179.879 0.001 RESID 63 (A): CA 55.418 55.418 54.682 0.736 RESID 63 (A): CB 18.429 18.429 18.643 -0.214 RESID 63 (A): H 8.954 8.954 8.020 0.934 RESID 64 (D): N 117.916 117.916 119.751 -1.835 RESID 64 (D): HA 4.653 4.653 4.442 0.211 RESID 64 (D): C 176.980 176.980 178.445 -1.465 RESID 64 (D): CA 57.036 57.036 56.503 0.533 RESID 64 (D): CB 41.202 41.202 40.677 0.525 RESID 64 (D): H 7.099 7.099 8.398 -1.299 RESID 65 (I): N 120.397 120.397 120.207 0.190 RESID 65 (I): HA 3.586 3.586 3.830 -0.244 RESID 65 (I): C 178.703 178.703 177.307 1.396 RESID 65 (I): CA 66.401 66.401 64.536 1.865 RESID 65 (I): CB 38.499 38.499 37.962 0.537 RESID 65 (I): H 8.080 8.080 7.649 0.431 RESID 66 (E): N 117.963 117.963 120.204 -2.241 RESID 66 (E): HA 4.387 4.387 4.051 0.336 RESID 66 (E): C 177.375 177.375 178.458 -1.083 RESID 66 (E): CA 59.366 59.366 59.813 -0.447 RESID 66 (E): CB 30.049 30.049 29.628 0.421 RESID 66 (E): H 8.165 8.165 8.148 0.017 RESID 67 (A): N 120.960 120.960 121.439 -0.479 RESID 67 (A): HA 4.236 4.236 4.288 -0.052 RESID 67 (A): C 180.744 180.744 179.848 0.896 RESID 67 (A): CA 55.636 55.636 54.792 0.844 RESID 67 (A): CB 18.831 18.831 18.625 0.206 RESID 67 (A): H 8.077 8.077 7.718 0.359 RESID 68 (V): N 117.138 117.138 118.893 -1.755 RESID 68 (V): HA 3.888 3.888 3.785 0.103 RESID 68 (V): C 175.871 175.871 177.191 -1.320 RESID 68 (V): CA 66.475 66.475 65.552 0.923 RESID 68 (V): CB 32.470 32.470 31.975 0.495 RESID 68 (V): H 8.372 8.372 7.518 0.854 RESID 69 (F): N 118.918 118.918 120.358 -1.440 RESID 69 (F): HA 3.349 3.349 4.101 -0.752 RESID 69 (F): C 176.386 176.386 176.395 -0.009 RESID 69 (F): CA 62.485 62.485 61.862 0.623 RESID 69 (F): CB 40.002 40.002 39.140 0.862 RESID 69 (F): H 7.302 7.302 7.944 -0.642 RESID 70 (A): N 116.542 116.542 119.913 -3.371 RESID 70 (A): HA 4.118 4.118 4.177 -0.059 RESID 70 (A): C 179.117 179.117 178.320 0.797 RESID 70 (A): CA 54.509 54.509 54.290 0.219 RESID 70 (A): CB 18.233 18.233 18.058 0.174 RESID 70 (A): H 8.567 8.567 8.004 0.563 RESID 71 (K): N 116.072 116.072 117.922 -1.850 RESID 71 (K): HA 3.768 3.768 3.922 -0.154 RESID 71 (K): C 176.435 176.435 177.718 -1.283 RESID 71 (K): CA 58.544 58.544 58.756 -0.212 RESID 71 (K): CB 32.317 32.317 32.284 0.033 RESID 71 (K): H 7.352 7.352 7.701 -0.349 RESID 72 (Y): N 113.508 113.508 114.768 -1.260 RESID 72 (Y): HA 4.243 4.243 4.429 -0.186 RESID 72 (Y): C 174.345 174.345 175.127 -0.782 RESID 72 (Y): CA 59.557 59.557 59.115 0.442 RESID 72 (Y): CB 39.485 39.485 39.814 -0.329 RESID 72 (Y): H 6.797 6.797 7.475 -0.678 RESID 73 (D): N 121.763 121.763 120.202 1.561 RESID 73 (D): HA 4.600 4.600 3.824 0.776 RESID 73 (D): C 177.003 177.003 177.430 -0.427 RESID 73 (D): CA 52.501 52.501 55.070 -2.569 RESID 73 (D): CB 39.143 39.143 39.017 0.126 RESID 73 (D): H 7.467 7.467 7.825 -0.358 RESID 74 (V): N 123.097 123.097 118.661 4.436 RESID 74 (V): HA 3.694 3.694 3.707 -0.013 RESID 74 (V): C 177.063 177.063 176.692 0.371 RESID 74 (V): CA 65.443 65.443 65.103 0.340 RESID 74 (V): CB 31.830 31.830 31.738 0.092 RESID 74 (V): H 7.806 7.806 7.883 -0.077 RESID 75 (D): N 115.890 115.890 117.072 -1.182 RESID 75 (D): HA 4.591 4.591 4.624 -0.033 RESID 75 (D): C 177.265 177.265 175.863 1.402 RESID 75 (D): CA 52.888 52.888 53.229 -0.341 RESID 75 (D): CB 39.712 39.712 40.898 -1.186 RESID 75 (D): H 7.994 7.994 7.951 0.043 RESID 76 (G): N 108.483 108.483 107.328 1.155 RESID 76 (G): C 174.058 174.058 175.239 -1.181 RESID 76 (G): CA 47.482 47.482 46.755 0.727 RESID 76 (G): H 7.494 7.494 8.237 -0.743 RESID 77 (D): N 120.352 120.352 119.681 0.671 RESID 77 (D): HA 4.482 4.482 4.644 -0.162 RESID 77 (D): C 175.620 175.620 177.242 -1.622 RESID 77 (D): CA 53.702 53.702 53.299 0.403 RESID 77 (D): CB 40.157 40.157 41.032 -0.875 RESID 77 (D): H 8.169 8.169 8.083 0.086 RESID 78 (R): N 115.656 115.656 115.344 0.312 RESID 78 (R): HA 3.867 3.867 4.213 -0.346 RESID 78 (R): C 174.695 174.695 174.047 0.648 RESID 78 (R): CA 55.788 55.788 57.594 -1.806 RESID 78 (R): CB 25.034 25.034 29.851 -4.817 RESID 78 (R): H 10.455 10.455 8.270 2.185 RESID 79 (V): N 118.797 118.797 115.850 2.947 RESID 79 (V): HA 4.678 4.678 4.597 0.081 RESID 79 (V): C 174.286 174.286 175.151 -0.865 RESID 79 (V): CA 61.194 61.194 60.953 0.241 RESID 79 (V): CB 36.221 36.221 34.687 1.534 RESID 79 (V): H 8.031 8.031 7.470 0.561 RESID 80 (L): N 126.993 126.993 127.184 -0.191 RESID 80 (L): HA 5.448 5.448 4.654 0.794 RESID 80 (L): C 176.805 176.805 176.163 0.642 RESID 80 (L): CA 52.343 52.343 53.343 -1.000 RESID 80 (L): CB 42.241 42.241 41.699 0.542 RESID 80 (L): H 9.281 9.281 8.669 0.612 RESID 81 (D): N 130.050 130.050 123.624 6.426 RESID 81 (D): HA 4.399 4.399 4.519 -0.120 RESID 81 (D): C 174.998 174.998 177.322 -2.324 RESID 81 (D): CA 52.548 52.548 54.253 -1.705 RESID 81 (D): CB 40.266 40.266 42.797 -2.531 RESID 81 (D): H 9.641 9.641 8.115 1.526 RESID 82 (A): N 120.186 120.186 121.222 -1.036 RESID 82 (A): HA 3.877 3.877 3.914 -0.037 RESID 82 (A): C 179.744 179.744 179.308 0.436 RESID 82 (A): CA 56.312 56.312 54.736 1.576 RESID 82 (A): CB 18.493 18.493 18.605 -0.112 RESID 82 (A): H 8.685 8.685 8.466 0.219 RESID 83 (E): N 119.451 119.451 118.730 0.721 RESID 83 (E): HA 4.057 4.057 3.995 0.062 RESID 83 (E): C 179.015 179.015 179.001 0.014 RESID 83 (E): CA 59.688 59.688 59.559 0.129 RESID 83 (E): CB 29.435 29.435 29.163 0.272 RESID 83 (E): H 8.059 8.059 8.525 -0.466 RESID 84 (E): N 122.603 122.603 118.670 3.933 RESID 84 (E): HA 4.195 4.195 4.208 -0.013 RESID 84 (E): C 179.925 179.925 178.742 1.183 RESID 84 (E): CA 59.125 59.125 58.042 1.083 RESID 84 (E): CB 30.051 30.051 29.279 0.772 RESID 84 (E): H 8.833 8.833 7.935 0.898 RESID 85 (Q): N 116.738 116.738 120.646 -3.908 RESID 85 (Q): HA 3.646 3.646 3.917 -0.271 RESID 85 (Q): C 177.177 177.177 177.565 -0.388 RESID 85 (Q): CA 59.672 59.672 58.518 1.154 RESID 85 (Q): CB 30.205 30.205 28.688 1.517 RESID 85 (Q): H 8.661 8.661 7.575 1.086 RESID 86 (M): N 119.303 119.303 118.748 0.555 RESID 86 (M): HA 4.121 4.121 4.066 0.055 RESID 86 (M): C 178.198 178.198 177.814 0.384 RESID 86 (M): CA 58.602 58.602 58.356 0.246 RESID 86 (M): CB 32.195 32.195 32.256 -0.061 RESID 86 (M): H 7.863 7.863 7.641 0.222 RESID 87 (K): N 120.999 120.999 118.817 2.182 RESID 87 (K): HA 4.080 4.080 4.027 0.053 RESID 87 (K): C 178.301 178.301 178.502 -0.201 RESID 87 (K): CA 59.559 59.559 59.401 0.158 RESID 87 (K): CB 32.134 32.134 32.182 -0.048 RESID 87 (K): H 7.971 7.971 7.948 0.023 RESID 88 (M): N 120.163 120.163 118.240 1.923 RESID 88 (M): HA 3.152 3.152 3.898 -0.746 RESID 88 (M): C 176.828 176.828 178.073 -1.245 RESID 88 (M): CA 59.516 59.516 58.716 0.800 RESID 88 (M): CB 33.035 33.035 31.950 1.085 RESID 88 (M): H 7.725 7.725 7.226 0.499 RESID 89 (A): N 120.452 120.452 120.189 0.263 RESID 89 (A): HA 3.816 3.816 3.918 -0.102 RESID 89 (A): C 179.877 179.877 179.495 0.382 RESID 89 (A): CA 55.585 55.585 55.130 0.455 RESID 89 (A): CB 17.914 17.914 17.988 -0.074 RESID 89 (A): H 8.520 8.520 7.888 0.632 RESID 90 (H): N 115.747 115.747 116.496 -0.749 RESID 90 (H): HA 4.399 4.399 4.600 -0.201 RESID 90 (H): C 177.237 177.237 177.007 0.230 RESID 90 (H): CA 58.572 58.572 58.874 -0.302 RESID 90 (H): CB 28.553 28.553 30.011 -1.458 RESID 90 (H): H 8.152 8.152 7.809 0.343 RESID 91 (D): N 122.050 122.050 120.748 1.302 RESID 91 (D): HA 4.505 4.505 4.464 0.041 RESID 91 (D): C 178.749 178.749 178.445 0.304 RESID 91 (D): CA 57.189 57.189 57.382 -0.193 RESID 91 (D): CB 40.544 40.544 40.891 -0.347 RESID 91 (D): H 8.333 8.333 8.035 0.298 RESID 92 (L): N 119.993 119.993 119.054 0.939 RESID 92 (L): HA 4.008 4.008 3.917 0.091 RESID 92 (L): C 177.901 177.901 179.205 -1.304 RESID 92 (L): CA 57.871 57.871 58.227 -0.356 RESID 92 (L): CB 41.528 41.528 41.761 -0.234 RESID 92 (L): H 8.593 8.593 8.160 0.433 RESID 93 (E): N 118.549 118.549 118.257 0.292 RESID 93 (E): HA 3.991 3.991 3.999 -0.008 RESID 93 (E): C 178.558 178.558 179.236 -0.678 RESID 93 (E): CA 58.924 58.924 58.832 0.092 RESID 93 (E): CB 29.191 29.191 28.757 0.434 RESID 93 (E): H 7.818 7.818 7.632 0.186 RESID 94 (G): N 106.996 106.996 108.514 -1.518 RESID 94 (G): C 175.242 175.242 176.196 -0.954 RESID 94 (G): CA 46.744 46.744 46.739 0.006 RESID 94 (G): H 7.838 7.838 7.997 -0.159 RESID 95 (Q): N 120.723 120.723 121.351 -0.628 RESID 95 (Q): HA 4.228 4.228 4.288 -0.060 RESID 95 (Q): C 177.468 177.468 178.700 -1.232 RESID 95 (Q): CA 57.927 57.927 58.050 -0.124 RESID 95 (Q): CB 29.300 29.300 28.799 0.501 RESID 95 (Q): H 8.022 8.022 8.460 -0.438 RESID 96 (K): N 120.649 120.649 120.477 0.172 RESID 96 (K): HA 3.966 3.966 3.983 -0.017 RESID 96 (K): C 177.012 177.012 178.348 -1.336 RESID 96 (K): CA 59.145 59.145 59.221 -0.076 RESID 96 (K): CB 32.530 32.530 32.192 0.338 RESID 96 (K): H 8.360 8.360 7.716 0.644 RESID 97 (S): N 114.589 114.589 114.061 0.528 RESID 97 (S): HA 4.323 4.323 4.143 0.180 RESID 97 (S): C 175.141 175.141 176.431 -1.290 RESID 97 (S): CA 60.369 60.369 61.789 -1.420 RESID 97 (S): CB 63.300 63.300 62.881 0.419 RESID 97 (S): H 8.189 8.189 7.780 0.409 RESID 98 (D): N 121.767 121.767 120.930 0.837 RESID 98 (D): HA 4.552 4.552 4.439 0.113 RESID 98 (D): C 177.274 177.274 178.406 -1.132 RESID 98 (D): CA 56.143 56.143 57.211 -1.068 RESID 98 (D): CB 40.952 40.952 40.609 0.342 RESID 98 (D): H 8.084 8.084 7.709 0.375 RESID 99 (L): N 120.708 120.708 120.598 0.110 RESID 99 (L): HA 4.172 4.172 4.206 -0.034 RESID 99 (L): C 177.628 177.628 178.692 -1.064 RESID 99 (L): CA 57.048 57.048 57.767 -0.719 RESID 99 (L): CB 42.017 42.017 41.202 0.815 RESID 99 (L): H 7.976 7.976 7.391 0.585 RESID 100 (N): N 117.979 117.979 118.482 -0.503 RESID 100 (N): HA 4.597 4.597 4.326 0.271 RESID 100 (N): C 176.322 176.322 177.530 -1.208 RESID 100 (N): CA 54.742 54.742 56.269 -1.527 RESID 100 (N): CB 38.248 38.248 37.440 0.808 RESID 100 (N): H 8.403 8.403 8.225 0.178 RESID 101 (N): N 119.113 119.113 117.825 1.288 RESID 101 (N): HA 4.631 4.631 4.508 0.123 RESID 101 (N): C 175.721 175.721 177.628 -1.907 RESID 101 (N): CA 54.642 54.642 55.695 -1.053 RESID 101 (N): CB 38.481 38.481 38.118 0.363 RESID 101 (N): H 8.213 8.213 7.780 0.433 RESID 102 (Q): N 120.008 120.008 118.930 1.078 RESID 102 (Q): HA 4.225 4.225 4.072 0.153 RESID 102 (Q): C 176.870 176.870 176.732 0.138 RESID 102 (Q): CA 57.481 57.481 58.352 -0.871 RESID 102 (Q): CB 29.399 29.399 29.640 -0.241 RESID 102 (Q): H 8.163 8.163 7.622 0.541 RESID 103 (L): N 121.333 121.333 111.416 9.917 RESID 103 (L): HA 4.209 4.209 4.704 -0.495 RESID 103 (L): C 177.379 177.379 175.833 1.546 RESID 103 (L): CA 56.212 56.212 54.736 1.476 RESID 103 (L): CB 42.200 42.200 41.698 0.502 RESID 103 (L): H 8.287 8.287 7.899 0.388 RESID 104 (A): N 122.897 122.897 125.789 -2.892 RESID 104 (A): HA 4.251 4.251 4.083 0.168 RESID 104 (A): C 177.573 177.573 178.040 -0.467 RESID 104 (A): CA 53.281 53.281 54.166 -0.885 RESID 104 (A): CB 18.990 18.990 19.284 -0.294 RESID 104 (A): H 7.949 7.949 8.303 -0.354 RESID 105 (E): N 117.921 117.921 115.176 2.745 RESID 105 (E): HA 4.278 4.278 4.090 0.188 RESID 105 (E): C 175.855 175.855 175.721 0.134 RESID 105 (E): CA 56.654 56.654 56.604 0.050 RESID 105 (E): CB 30.095 30.095 28.188 1.907 RESID 105 (E): H 7.961 7.961 8.494 -0.533 RESID 106 (L): N 121.805 121.805 117.629 4.176 RESID 106 (L): HA 4.345 4.345 4.632 -0.287 RESID 106 (L): C 176.249 176.249 177.186 -0.937 RESID 106 (L): CA 55.314 55.314 54.555 0.759 RESID 106 (L): CB 42.585 42.585 41.903 0.682 RESID 106 (L): H 7.919 7.919 7.878 0.041 N HA C CA CB H RESID 14 (L): 1.320 -0.004 -0.607 -1.158 0.129 0.271 RESID 15 (V): 5.577 -0.068 ----- -0.413 -1.167 0.550 RESID 16 (P): ----- -0.170 -1.238 -0.711 -0.015 ----- RESID 17 (R): 3.595 0.054 -0.743 0.639 1.115 0.210 RESID 18 (G): 1.628 ----- 0.676 0.984 ----- 1.112 RESID 19 (S): -0.854 -0.220 1.022 0.166 0.502 -0.405 RESID 20 (H): 0.920 -0.030 0.125 0.284 -0.194 0.272 RESID 21 (M): -1.607 0.124 -2.381 -1.296 1.334 0.149 RESID 22 (A): 4.087 0.161 -1.446 -1.960 0.649 0.295 RESID 23 (S): 0.078 0.304 -1.180 -1.793 1.431 0.156 RESID 24 (K): 1.360 0.084 -0.964 -0.016 0.203 0.131 RESID 25 (R): 3.557 -0.298 -1.538 0.966 -0.936 0.247 RESID 26 (D): 0.051 -0.048 -0.930 -0.488 0.484 -0.401 RESID 27 (K): 1.198 0.106 -0.580 0.571 0.541 0.446 RESID 28 (I): 3.001 -0.156 -0.361 0.831 0.501 0.488 RESID 29 (A): -2.030 0.481 0.262 -0.919 0.220 -0.418 RESID 30 (D): -0.525 0.032 -1.019 0.259 1.876 0.124 RESID 31 (I): -1.106 -0.082 -0.845 -0.181 -0.843 0.736 RESID 32 (Q): -1.067 -0.062 0.710 0.314 0.677 -0.227 RESID 33 (E): 0.664 -0.078 -0.716 0.210 -0.129 0.427 RESID 34 (A): 1.080 -0.063 0.345 0.253 0.262 0.700 RESID 35 (L): -0.997 -0.344 -0.913 1.111 0.009 0.951 RESID 36 (A): -3.876 0.267 -1.063 -1.365 0.322 -0.979 RESID 37 (H): -0.896 0.192 -0.211 0.111 1.962 -0.867 RESID 38 (A): -1.686 -0.243 0.787 2.387 -1.321 0.307 RESID 39 (D): -3.335 0.406 -0.800 -1.778 -0.500 0.321 RESID 40 (A): 7.849 0.174 -1.694 0.446 0.752 0.008 RESID 41 (N): -5.245 0.105 -0.807 -1.249 -1.555 -0.486 RESID 42 (A): 0.381 -0.061 -1.793 0.110 0.312 -0.048 RESID 43 (D): -1.362 0.202 1.287 -0.556 -0.290 0.061 RESID 44 (Q): 4.657 -0.029 -0.023 0.831 -0.256 1.056 RESID 45 (H): 0.085 -0.090 -1.244 -0.655 -1.215 0.187 RESID 46 (L): 1.997 0.793 -0.596 -0.997 -1.020 0.415 RESID 47 (D): 1.425 0.194 -1.211 1.857 -1.038 0.763 RESID 48 (F): -3.563 -0.577 -1.188 0.205 -0.764 -0.769 RESID 49 (D): -0.117 -0.038 0.360 -0.422 -0.152 -0.461 RESID 50 (E): 0.339 0.076 0.638 0.176 0.390 0.200 RESID 51 (W): -0.307 -0.048 -2.980 -0.322 0.641 0.219 RESID 52 (R): -1.958 0.028 -1.161 -0.466 -0.478 0.404 RESID 53 (Q): -1.011 -0.035 -0.166 0.267 -0.366 -0.156 RESID 54 (E): -2.086 0.107 -1.641 -0.702 -0.478 -0.763 RESID 55 (L): -1.551 0.005 0.541 0.986 -0.333 -0.166 RESID 56 (K): 0.545 -0.041 2.270 -0.195 -1.351 0.989 RESID 57 (C): 4.248 -0.045 -0.608 2.001 -0.889 -0.093 RESID 58 (R): -3.153 -0.102 -1.534 1.935 2.357 -0.490 RESID 59 (G): -0.149 ----- 0.059 0.442 ----- -0.255 RESID 60 (H): 0.044 -0.277 -0.345 2.034 1.785 -0.037 RESID 61 (A): -1.267 -0.136 0.094 1.073 -1.567 0.681 RESID 62 (D): 1.366 -0.097 0.572 1.567 0.203 -0.090 RESID 63 (A): -2.428 0.028 0.001 0.736 -0.214 0.934 RESID 64 (D): -1.835 0.211 -1.465 0.533 0.525 -1.299 RESID 65 (I): 0.190 -0.244 1.396 1.865 0.537 0.431 RESID 66 (E): -2.241 0.336 -1.083 -0.447 0.421 0.017 RESID 67 (A): -0.479 -0.052 0.896 0.844 0.206 0.359 RESID 68 (V): -1.755 0.103 -1.320 0.923 0.495 0.854 RESID 69 (F): -1.440 -0.752 -0.009 0.623 0.862 -0.642 RESID 70 (A): -3.371 -0.059 0.797 0.219 0.174 0.563 RESID 71 (K): -1.850 -0.154 -1.283 -0.212 0.033 -0.349 RESID 72 (Y): -1.260 -0.186 -0.782 0.442 -0.329 -0.678 RESID 73 (D): 1.561 0.776 -0.427 -2.569 0.126 -0.358 RESID 74 (V): 4.436 -0.013 0.371 0.340 0.092 -0.077 RESID 75 (D): -1.182 -0.033 1.402 -0.341 -1.186 0.043 RESID 76 (G): 1.155 ----- -1.181 0.727 ----- -0.743 RESID 77 (D): 0.671 -0.162 -1.622 0.403 -0.875 0.086 RESID 78 (R): 0.312 -0.346 0.648 -1.806 -4.817 2.185 RESID 79 (V): 2.947 0.081 -0.865 0.241 1.534 0.561 RESID 80 (L): -0.191 0.794 0.642 -1.000 0.542 0.612 RESID 81 (D): 6.426 -0.120 -2.324 -1.705 -2.531 1.526 RESID 82 (A): -1.036 -0.037 0.436 1.576 -0.112 0.219 RESID 83 (E): 0.721 0.062 0.014 0.129 0.272 -0.466 RESID 84 (E): 3.933 -0.013 1.183 1.083 0.772 0.898 RESID 85 (Q): -3.908 -0.271 -0.388 1.154 1.517 1.086 RESID 86 (M): 0.555 0.055 0.384 0.246 -0.061 0.222 RESID 87 (K): 2.182 0.053 -0.201 0.158 -0.048 0.023 RESID 88 (M): 1.923 -0.746 -1.245 0.800 1.085 0.499 RESID 89 (A): 0.263 -0.102 0.382 0.455 -0.074 0.632 RESID 90 (H): -0.749 -0.201 0.230 -0.302 -1.458 0.343 RESID 91 (D): 1.302 0.041 0.304 -0.193 -0.347 0.298 RESID 92 (L): 0.939 0.091 -1.304 -0.356 -0.234 0.433 RESID 93 (E): 0.292 -0.008 -0.678 0.092 0.434 0.186 RESID 94 (G): -1.518 ----- -0.954 0.006 ----- -0.159 RESID 95 (Q): -0.628 -0.060 -1.232 -0.124 0.501 -0.438 RESID 96 (K): 0.172 -0.017 -1.336 -0.076 0.338 0.644 RESID 97 (S): 0.528 0.180 -1.290 -1.420 0.419 0.409 RESID 98 (D): 0.837 0.113 -1.132 -1.068 0.342 0.375 RESID 99 (L): 0.110 -0.034 -1.064 -0.719 0.815 0.585 RESID 100 (N): -0.503 0.271 -1.208 -1.527 0.808 0.178 RESID 101 (N): 1.288 0.123 -1.907 -1.053 0.363 0.433 RESID 102 (Q): 1.078 0.153 0.138 -0.871 -0.241 0.541 RESID 103 (L): 9.917 -0.495 1.546 1.476 0.502 0.388 RESID 104 (A): -2.892 0.168 -0.467 -0.885 -0.294 -0.354 RESID 105 (E): 2.745 0.188 0.134 0.050 1.907 -0.533 RESID 106 (L): 4.176 -0.287 -0.937 0.759 0.682 0.041 DATA CS_STAT_INFO N RMS: 2.548 ppm Count: 93 Average Difference: -0.362 +/- 2.536 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 97 Average Difference: -0.019 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 1.117 ppm Count: 93 Average Difference: 0.481 +/- 1.014 ppm DATA CS_STAT_INFO CA RMS: 0.991 ppm Count: 94 Average Difference: -0.044 +/- 0.995 ppm DATA CS_STAT_INFO CB RMS: 1.016 ppm Count: 89 Average Difference: -0.059 +/- 1.020 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 93 Average Difference: -0.178 +/- 0.560 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.607 110.607 108.857 1.750 RESID 13 (G): C 173.208 173.208 174.440 -1.232 RESID 13 (G): CA 45.298 45.298 45.180 0.118 RESID 13 (G): H 8.394 8.394 7.798 0.596 RESID 14 (L): N 121.598 121.598 121.169 0.429 RESID 14 (L): HA 4.348 4.348 4.377 -0.029 RESID 14 (L): C 176.527 176.527 177.243 -0.716 RESID 14 (L): CA 55.160 55.160 56.078 -0.918 RESID 14 (L): CB 42.475 42.475 42.513 -0.038 RESID 14 (L): H 8.063 8.063 8.047 0.016 RESID 15 (V): N 122.437 122.437 111.655 10.782 RESID 15 (V): HA 4.384 4.384 4.553 -0.169 RESID 15 (V): CA 59.846 59.846 60.322 -0.475 RESID 15 (V): CB 32.591 32.591 32.117 0.474 RESID 15 (V): H 8.103 8.103 7.508 0.595 RESID 16 (P): HA 4.395 4.395 4.387 0.008 RESID 16 (P): C 176.519 176.519 177.165 -0.646 RESID 16 (P): CA 63.302 63.302 63.773 -0.471 RESID 16 (P): CB 32.120 32.120 32.192 -0.072 RESID 17 (R): N 121.818 121.818 120.210 1.608 RESID 17 (R): HA 4.296 4.296 4.537 -0.241 RESID 17 (R): C 176.609 176.609 176.021 0.588 RESID 17 (R): CA 56.689 56.689 56.029 0.660 RESID 17 (R): CB 30.802 30.802 31.392 -0.590 RESID 17 (R): H 8.491 8.491 7.918 0.573 RESID 18 (G): N 109.904 109.904 109.243 0.661 RESID 18 (G): C 173.903 173.903 174.292 -0.389 RESID 18 (G): CA 45.649 45.649 45.261 0.388 RESID 18 (G): H 8.526 8.526 8.465 0.061 RESID 19 (S): N 115.606 115.606 115.312 0.294 RESID 19 (S): HA 4.375 4.375 4.523 -0.148 RESID 19 (S): C 174.629 174.629 174.839 -0.210 RESID 19 (S): CA 59.087 59.087 58.588 0.499 RESID 19 (S): CB 63.703 63.703 63.558 0.145 RESID 19 (S): H 8.143 8.143 8.114 0.029 RESID 20 (H): N 120.215 120.215 119.955 0.260 RESID 20 (H): HA 4.630 4.630 4.428 0.202 RESID 20 (H): C 175.272 175.272 176.554 -1.282 RESID 20 (H): CA 56.893 56.893 57.947 -1.054 RESID 20 (H): CB 29.460 29.460 29.221 0.238 RESID 20 (H): H 8.291 8.291 8.462 -0.171 RESID 21 (M): N 120.799 120.799 118.910 1.889 RESID 21 (M): HA 4.265 4.265 4.051 0.214 RESID 21 (M): C 175.870 175.870 178.075 -2.205 RESID 21 (M): CA 57.111 57.111 57.658 -0.547 RESID 21 (M): CB 33.032 33.032 31.226 1.806 RESID 21 (M): H 8.246 8.246 7.624 0.622 RESID 22 (A): N 123.852 123.852 121.057 2.795 RESID 22 (A): HA 4.177 4.177 3.939 0.238 RESID 22 (A): C 177.650 177.650 179.636 -1.986 RESID 22 (A): CA 53.925 53.925 55.281 -1.356 RESID 22 (A): CB 18.800 18.800 17.686 1.114 RESID 22 (A): H 8.336 8.336 7.803 0.533 RESID 23 (S): N 114.231 114.231 113.543 0.688 RESID 23 (S): HA 4.401 4.401 4.141 0.260 RESID 23 (S): C 175.352 175.352 176.601 -1.249 RESID 23 (S): CA 59.401 59.401 61.482 -2.081 RESID 23 (S): CB 63.755 63.755 62.955 0.800 RESID 23 (S): H 8.204 8.204 7.753 0.451 RESID 24 (K): N 123.227 123.227 122.324 0.903 RESID 24 (K): HA 4.122 4.122 4.053 0.069 RESID 24 (K): C 177.114 177.114 178.446 -1.332 RESID 24 (K): CA 58.925 58.925 59.264 -0.339 RESID 24 (K): CB 32.610 32.610 32.311 0.299 RESID 24 (K): H 8.230 8.230 7.619 0.611 RESID 25 (R): N 120.391 120.391 118.566 1.825 RESID 25 (R): HA 3.928 3.928 4.038 -0.110 RESID 25 (R): C 177.079 177.079 178.435 -1.356 RESID 25 (R): CA 59.101 59.101 59.420 -0.319 RESID 25 (R): CB 29.590 29.590 30.196 -0.606 RESID 25 (R): H 8.292 8.292 7.747 0.545 RESID 26 (D): N 120.402 120.402 118.624 1.778 RESID 26 (D): HA 4.473 4.473 4.460 0.013 RESID 26 (D): C 177.245 177.245 178.038 -0.793 RESID 26 (D): CA 56.265 56.265 57.009 -0.744 RESID 26 (D): CB 40.426 40.426 40.847 -0.421 RESID 26 (D): H 8.260 8.260 7.899 0.361 RESID 27 (K): N 121.884 121.884 120.812 1.072 RESID 27 (K): HA 4.176 4.176 4.059 0.117 RESID 27 (K): C 177.769 177.769 178.749 -0.980 RESID 27 (K): CA 59.566 59.566 59.990 -0.424 RESID 27 (K): CB 32.658 32.658 32.551 0.107 RESID 27 (K): H 8.075 8.075 7.777 0.298 RESID 28 (I): N 118.906 118.906 115.979 2.927 RESID 28 (I): HA 3.656 3.656 3.757 -0.101 RESID 28 (I): C 176.981 176.981 177.683 -0.702 RESID 28 (I): CA 64.838 64.838 64.806 0.032 RESID 28 (I): CB 37.761 37.761 37.410 0.351 RESID 28 (I): H 8.029 8.029 7.520 0.509 RESID 29 (A): N 122.140 122.140 123.140 -1.000 RESID 29 (A): HA 4.377 4.377 3.859 0.518 RESID 29 (A): C 179.641 179.641 179.360 0.281 RESID 29 (A): CA 54.762 54.762 55.562 -0.800 RESID 29 (A): CB 18.241 18.241 17.764 0.477 RESID 29 (A): H 8.125 8.125 7.800 0.325 RESID 30 (D): N 118.264 118.264 119.235 -0.971 RESID 30 (D): HA 4.416 4.416 4.464 -0.048 RESID 30 (D): C 177.548 177.548 178.547 -0.999 RESID 30 (D): CA 57.411 57.411 56.680 0.731 RESID 30 (D): CB 42.351 42.351 40.797 1.554 RESID 30 (D): H 8.032 8.032 7.914 0.118 RESID 31 (I): N 119.877 119.877 120.290 -0.413 RESID 31 (I): HA 3.492 3.492 3.622 -0.130 RESID 31 (I): C 177.006 177.006 178.275 -1.269 RESID 31 (I): CA 64.957 64.957 64.824 0.133 RESID 31 (I): CB 37.176 37.176 37.995 -0.819 RESID 31 (I): H 8.011 8.011 7.735 0.276 RESID 32 (Q): N 118.920 118.920 120.006 -1.086 RESID 32 (Q): HA 3.877 3.877 3.998 -0.121 RESID 32 (Q): C 178.977 178.977 178.096 0.881 RESID 32 (Q): CA 60.120 60.120 59.059 1.062 RESID 32 (Q): CB 29.352 29.352 28.258 1.094 RESID 32 (Q): H 8.545 8.545 8.591 -0.046 RESID 33 (E): N 120.014 120.014 120.335 -0.321 RESID 33 (E): HA 4.065 4.065 3.913 0.152 RESID 33 (E): C 178.491 178.491 179.101 -0.610 RESID 33 (E): CA 59.283 59.283 59.515 -0.232 RESID 33 (E): CB 29.168 29.168 29.376 -0.208 RESID 33 (E): H 8.081 8.081 7.810 0.271 RESID 34 (A): N 123.236 123.236 122.122 1.114 RESID 34 (A): HA 3.930 3.930 4.027 -0.097 RESID 34 (A): C 179.129 179.129 179.094 0.035 RESID 34 (A): CA 55.367 55.367 55.065 0.302 RESID 34 (A): CB 18.810 18.810 18.561 0.249 RESID 34 (A): H 8.319 8.319 7.592 0.727 RESID 35 (L): N 117.635 117.635 119.574 -1.939 RESID 35 (L): HA 4.015 4.015 3.965 0.050 RESID 35 (L): C 177.772 177.772 179.174 -1.402 RESID 35 (L): CA 58.222 58.222 58.002 0.220 RESID 35 (L): CB 42.139 42.139 42.125 0.014 RESID 35 (L): H 8.384 8.384 7.481 0.903 RESID 36 (A): N 117.942 117.942 122.439 -4.497 RESID 36 (A): HA 4.234 4.234 3.981 0.253 RESID 36 (A): C 178.195 178.195 178.928 -0.733 RESID 36 (A): CA 53.510 53.510 55.098 -1.588 RESID 36 (A): CB 18.836 18.836 18.300 0.536 RESID 36 (A): H 7.339 7.339 8.237 -0.898 RESID 37 (H): N 114.226 114.226 116.392 -2.166 RESID 37 (H): HA 4.694 4.694 4.498 0.196 RESID 37 (H): C 174.813 174.813 175.138 -0.325 RESID 37 (H): CA 56.789 56.789 56.527 0.262 RESID 37 (H): CB 30.662 30.662 29.154 1.508 RESID 37 (H): H 7.760 7.760 8.285 -0.525 RESID 38 (A): N 119.065 119.065 121.879 -2.814 RESID 38 (A): HA 4.227 4.227 4.253 -0.026 RESID 38 (A): C 177.277 177.277 176.524 0.753 RESID 38 (A): CA 54.329 54.329 52.283 2.046 RESID 38 (A): CB 19.515 19.515 20.442 -0.927 RESID 38 (A): H 8.088 8.088 7.908 0.180 RESID 39 (D): N 116.841 116.841 119.161 -2.320 RESID 39 (D): HA 4.613 4.613 4.180 0.433 RESID 39 (D): C 176.150 176.150 176.837 -0.687 RESID 39 (D): CA 53.718 53.718 54.995 -1.276 RESID 39 (D): CB 38.660 38.660 38.460 0.200 RESID 39 (D): H 8.227 8.227 7.678 0.549 RESID 40 (A): N 132.040 132.040 123.476 8.564 RESID 40 (A): HA 4.176 4.176 3.859 0.317 RESID 40 (A): C 177.622 177.622 178.962 -1.340 RESID 40 (A): CA 54.476 54.476 54.621 -0.145 RESID 40 (A): CB 19.615 19.615 18.895 0.720 RESID 40 (A): H 8.234 8.234 8.480 -0.246 RESID 41 (N): N 112.590 112.590 117.121 -4.531 RESID 41 (N): HA 4.787 4.787 4.581 0.206 RESID 41 (N): C 174.023 174.023 175.063 -1.040 RESID 41 (N): CA 51.556 51.556 52.714 -1.158 RESID 41 (N): CB 36.952 36.952 38.347 -1.395 RESID 41 (N): H 7.773 7.773 8.163 -0.390 RESID 42 (A): N 120.067 120.067 121.353 -1.286 RESID 42 (A): HA 3.995 3.995 4.069 -0.074 RESID 42 (A): C 175.449 175.449 177.106 -1.657 RESID 42 (A): CA 53.334 53.334 52.860 0.474 RESID 42 (A): CB 17.114 17.114 17.021 0.093 RESID 42 (A): H 7.826 7.826 7.890 -0.064 RESID 43 (D): N 116.878 116.878 119.037 -2.159 RESID 43 (D): HA 4.804 4.804 4.577 0.227 RESID 43 (D): C 178.263 178.263 176.896 1.367 RESID 43 (D): CA 52.957 52.957 53.959 -1.002 RESID 43 (D): CB 41.009 41.009 41.028 -0.019 RESID 43 (D): H 8.054 8.054 8.300 -0.246 RESID 44 (Q): N 116.908 116.908 112.277 4.631 RESID 44 (Q): HA 3.813 3.813 3.818 -0.005 RESID 44 (Q): C 173.903 173.903 173.755 0.148 RESID 44 (Q): CA 58.407 58.407 57.223 1.184 RESID 44 (Q): CB 25.863 25.863 27.533 -1.670 RESID 44 (Q): H 9.812 9.812 8.464 1.348 RESID 45 (H): N 116.093 116.093 112.156 3.937 RESID 45 (H): HA 4.691 4.691 5.013 -0.322 RESID 45 (H): C 172.739 172.739 173.718 -0.979 RESID 45 (H): CA 54.059 54.059 53.589 0.470 RESID 45 (H): CB 30.756 30.756 31.711 -0.955 RESID 45 (H): H 8.297 8.297 7.189 1.108 RESID 46 (L): N 127.499 127.499 125.235 2.264 RESID 46 (L): HA 5.390 5.390 4.807 0.583 RESID 46 (L): C 175.125 175.125 176.061 -0.936 RESID 46 (L): CA 53.152 53.152 53.807 -0.655 RESID 46 (L): CB 42.793 42.793 43.563 -0.770 RESID 46 (L): H 8.900 8.900 8.120 0.780 RESID 47 (D): N 126.851 126.851 123.125 3.726 RESID 47 (D): HA 5.139 5.139 5.285 -0.146 RESID 47 (D): C 175.732 175.732 177.057 -1.325 RESID 47 (D): CA 54.130 54.130 52.024 2.106 RESID 47 (D): CB 41.943 41.943 42.457 -0.514 RESID 47 (D): H 9.149 9.149 8.441 0.708 RESID 48 (F): N 119.637 119.637 118.894 0.743 RESID 48 (F): HA 3.546 3.546 4.248 -0.702 RESID 48 (F): C 175.740 175.740 177.282 -1.542 RESID 48 (F): CA 62.782 62.782 63.504 -0.722 RESID 48 (F): CB 38.672 38.672 39.298 -0.626 RESID 48 (F): H 8.240 8.240 9.217 -0.977 RESID 49 (D): N 117.321 117.321 118.581 -1.260 RESID 49 (D): HA 4.256 4.256 4.360 -0.104 RESID 49 (D): C 178.782 178.782 178.777 0.005 RESID 49 (D): CA 58.069 58.069 57.950 0.119 RESID 49 (D): CB 40.422 40.422 40.078 0.344 RESID 49 (D): H 8.548 8.548 8.438 0.110 RESID 50 (E): N 120.846 120.846 121.752 -0.906 RESID 50 (E): HA 4.024 4.024 4.143 -0.119 RESID 50 (E): C 179.413 179.413 178.664 0.749 RESID 50 (E): CA 59.225 59.225 59.498 -0.273 RESID 50 (E): CB 29.976 29.976 29.368 0.608 RESID 50 (E): H 8.148 8.148 8.597 -0.449 RESID 51 (W): N 121.220 121.220 121.000 0.220 RESID 51 (W): HA 4.102 4.102 4.224 -0.122 RESID 51 (W): C 174.989 174.989 178.401 -3.412 RESID 51 (W): CA 59.697 59.697 60.354 -0.657 RESID 51 (W): CB 30.331 30.331 29.767 0.564 RESID 51 (W): H 8.102 8.102 8.446 -0.344 RESID 52 (R): N 117.403 117.403 119.465 -2.062 RESID 52 (R): HA 3.472 3.472 3.706 -0.234 RESID 52 (R): C 177.176 177.176 178.479 -1.303 RESID 52 (R): CA 59.421 59.421 60.279 -0.858 RESID 52 (R): CB 29.386 29.386 30.165 -0.779 RESID 52 (R): H 8.829 8.829 8.868 -0.039 RESID 53 (Q): N 116.854 116.854 118.405 -1.551 RESID 53 (Q): HA 3.928 3.928 3.945 -0.017 RESID 53 (Q): C 177.910 177.910 178.227 -0.317 RESID 53 (Q): CA 59.160 59.160 59.156 0.005 RESID 53 (Q): CB 28.214 28.214 28.566 -0.352 RESID 53 (Q): H 8.102 8.102 8.258 -0.156 RESID 54 (E): N 118.214 118.214 120.177 -1.963 RESID 54 (E): HA 4.035 4.035 4.014 0.021 RESID 54 (E): C 177.416 177.416 178.187 -0.771 RESID 54 (E): CA 58.554 58.554 58.768 -0.214 RESID 54 (E): CB 29.089 29.089 29.573 -0.484 RESID 54 (E): H 7.335 7.335 7.982 -0.647 RESID 55 (L): N 117.158 117.158 118.184 -1.026 RESID 55 (L): HA 3.719 3.719 3.812 -0.093 RESID 55 (L): C 179.531 179.531 179.273 0.258 RESID 55 (L): CA 58.197 58.197 56.499 1.698 RESID 55 (L): CB 40.950 40.950 41.664 -0.714 RESID 55 (L): H 7.808 7.808 7.889 -0.081 RESID 56 (K): N 122.361 122.361 121.935 0.426 RESID 56 (K): HA 4.152 4.152 4.192 -0.040 RESID 56 (K): C 180.894 180.894 178.607 2.287 RESID 56 (K): CA 59.120 59.120 59.549 -0.429 RESID 56 (K): CB 30.939 30.939 32.127 -1.188 RESID 56 (K): H 9.053 9.053 8.304 0.749 RESID 57 (C): N 119.075 119.075 116.513 2.562 RESID 57 (C): HA 4.272 4.272 4.283 -0.011 RESID 57 (C): C 175.341 175.341 175.934 -0.593 RESID 57 (C): CA 62.333 62.333 60.244 2.089 RESID 57 (C): CB 26.138 26.138 27.277 -1.139 RESID 57 (C): H 7.613 7.613 7.761 -0.148 RESID 58 (R): N 117.365 117.365 118.453 -1.088 RESID 58 (R): HA 4.284 4.284 4.442 -0.158 RESID 58 (R): C 175.407 175.407 176.692 -1.285 RESID 58 (R): CA 56.137 56.137 54.272 1.865 RESID 58 (R): CB 31.128 31.128 29.353 1.775 RESID 58 (R): H 7.015 7.015 7.476 -0.461 RESID 59 (G): N 106.720 106.720 107.426 -0.706 RESID 59 (G): C 174.308 174.308 174.328 -0.020 RESID 59 (G): CA 45.858 45.858 45.379 0.479 RESID 59 (G): H 7.709 7.709 8.153 -0.444 RESID 60 (H): N 119.631 119.631 120.330 -0.699 RESID 60 (H): HA 4.358 4.358 4.730 -0.372 RESID 60 (H): C 173.943 173.943 174.314 -0.371 RESID 60 (H): CA 56.935 56.935 55.254 1.681 RESID 60 (H): CB 31.979 31.979 30.407 1.572 RESID 60 (H): H 7.755 7.755 7.826 -0.071 RESID 61 (A): N 124.465 124.465 126.441 -1.976 RESID 61 (A): HA 4.401 4.401 4.466 -0.065 RESID 61 (A): C 178.070 178.070 177.901 0.169 RESID 61 (A): CA 51.535 51.535 50.664 0.870 RESID 61 (A): CB 19.539 19.539 20.629 -1.090 RESID 61 (A): H 9.006 9.006 8.349 0.657 RESID 62 (D): N 122.759 122.759 122.603 0.156 RESID 62 (D): HA 4.352 4.352 4.415 -0.063 RESID 62 (D): C 177.766 177.766 177.708 0.058 RESID 62 (D): CA 58.374 58.374 57.031 1.343 RESID 62 (D): CB 40.571 40.571 40.822 -0.251 RESID 62 (D): H 8.821 8.821 8.967 -0.146 RESID 63 (A): N 119.694 119.694 121.594 -1.900 RESID 63 (A): HA 4.210 4.210 4.159 0.051 RESID 63 (A): C 179.880 179.880 179.780 0.100 RESID 63 (A): CA 55.418 55.418 54.824 0.594 RESID 63 (A): CB 18.429 18.429 18.371 0.058 RESID 63 (A): H 8.954 8.954 8.013 0.941 RESID 64 (D): N 117.916 117.916 118.615 -0.699 RESID 64 (D): HA 4.653 4.653 4.488 0.165 RESID 64 (D): C 176.980 176.980 178.481 -1.501 RESID 64 (D): CA 57.036 57.036 56.474 0.562 RESID 64 (D): CB 41.202 41.202 40.549 0.653 RESID 64 (D): H 7.099 7.099 8.517 -1.418 RESID 65 (I): N 120.397 120.397 120.090 0.307 RESID 65 (I): HA 3.586 3.586 3.756 -0.170 RESID 65 (I): C 178.703 178.703 177.319 1.384 RESID 65 (I): CA 66.401 66.401 64.838 1.563 RESID 65 (I): CB 38.499 38.499 38.018 0.481 RESID 65 (I): H 8.080 8.080 7.930 0.150 RESID 66 (E): N 117.963 117.963 119.315 -1.352 RESID 66 (E): HA 4.387 4.387 4.034 0.353 RESID 66 (E): C 177.375 177.375 178.333 -0.958 RESID 66 (E): CA 59.366 59.366 59.337 0.029 RESID 66 (E): CB 30.049 30.049 29.226 0.823 RESID 66 (E): H 8.165 8.165 7.766 0.399 RESID 67 (A): N 120.960 120.960 121.282 -0.322 RESID 67 (A): HA 4.236 4.236 4.299 -0.063 RESID 67 (A): C 180.744 180.744 179.696 1.048 RESID 67 (A): CA 55.636 55.636 54.857 0.779 RESID 67 (A): CB 18.831 18.831 18.670 0.161 RESID 67 (A): H 8.077 8.077 7.621 0.456 RESID 68 (V): N 117.138 117.138 115.542 1.596 RESID 68 (V): HA 3.888 3.888 3.783 0.105 RESID 68 (V): C 175.871 175.871 177.428 -1.557 RESID 68 (V): CA 66.475 66.475 65.055 1.419 RESID 68 (V): CB 32.470 32.470 31.666 0.804 RESID 68 (V): H 8.372 8.372 7.385 0.987 RESID 69 (F): N 118.918 118.918 122.447 -3.529 RESID 69 (F): HA 3.349 3.349 4.177 -0.828 RESID 69 (F): C 176.386 176.386 177.140 -0.754 RESID 69 (F): CA 62.485 62.485 61.468 1.017 RESID 69 (F): CB 40.002 40.002 39.244 0.758 RESID 69 (F): H 7.302 7.302 7.975 -0.673 RESID 70 (A): N 116.542 116.542 118.780 -2.238 RESID 70 (A): HA 4.118 4.118 4.151 -0.033 RESID 70 (A): C 179.117 179.117 178.650 0.467 RESID 70 (A): CA 54.509 54.509 54.213 0.296 RESID 70 (A): CB 18.233 18.233 18.170 0.063 RESID 70 (A): H 8.567 8.567 8.111 0.456 RESID 71 (K): N 116.072 116.072 118.287 -2.215 RESID 71 (K): HA 3.768 3.768 3.839 -0.071 RESID 71 (K): C 176.435 176.435 177.704 -1.269 RESID 71 (K): CA 58.544 58.544 58.729 -0.185 RESID 71 (K): CB 32.317 32.317 32.377 -0.060 RESID 71 (K): H 7.352 7.352 7.686 -0.334 RESID 72 (Y): N 113.508 113.508 112.451 1.057 RESID 72 (Y): HA 4.243 4.243 4.560 -0.317 RESID 72 (Y): C 174.345 174.345 175.320 -0.975 RESID 72 (Y): CA 59.557 59.557 57.253 2.304 RESID 72 (Y): CB 39.485 39.485 39.377 0.108 RESID 72 (Y): H 6.797 6.797 7.409 -0.612 RESID 73 (D): N 121.763 121.763 122.629 -0.866 RESID 73 (D): HA 4.600 4.600 4.723 -0.123 RESID 73 (D): C 177.003 177.003 176.398 0.605 RESID 73 (D): CA 52.501 52.501 52.845 -0.344 RESID 73 (D): CB 39.143 39.143 38.327 0.817 RESID 73 (D): H 7.467 7.467 7.743 -0.276 RESID 74 (V): N 123.097 123.097 121.803 1.294 RESID 74 (V): HA 3.694 3.694 3.705 -0.011 RESID 74 (V): C 177.063 177.063 177.214 -0.151 RESID 74 (V): CA 65.443 65.443 65.464 -0.021 RESID 74 (V): CB 31.830 31.830 32.073 -0.243 RESID 74 (V): H 7.806 7.806 7.505 0.301 RESID 75 (D): N 115.890 115.890 118.547 -2.657 RESID 75 (D): HA 4.591 4.591 4.643 -0.052 RESID 75 (D): C 177.265 177.265 176.439 0.826 RESID 75 (D): CA 52.888 52.888 53.568 -0.680 RESID 75 (D): CB 39.712 39.712 41.077 -1.365 RESID 75 (D): H 7.994 7.994 8.225 -0.231 RESID 76 (G): N 108.483 108.483 108.841 -0.358 RESID 76 (G): C 174.058 174.058 175.179 -1.121 RESID 76 (G): CA 47.482 47.482 46.351 1.131 RESID 76 (G): H 7.494 7.494 8.246 -0.752 RESID 77 (D): N 120.352 120.352 120.446 -0.094 RESID 77 (D): HA 4.482 4.482 4.474 0.008 RESID 77 (D): C 175.620 175.620 177.145 -1.525 RESID 77 (D): CA 53.702 53.702 53.955 -0.252 RESID 77 (D): CB 40.157 40.157 41.107 -0.950 RESID 77 (D): H 8.169 8.169 8.446 -0.277 RESID 78 (R): N 115.656 115.656 114.447 1.209 RESID 78 (R): HA 3.867 3.867 4.289 -0.422 RESID 78 (R): C 174.695 174.695 173.859 0.836 RESID 78 (R): CA 55.788 55.788 57.484 -1.696 RESID 78 (R): CB 25.034 25.034 29.488 -4.454 RESID 78 (R): H 10.455 10.455 8.102 2.353 RESID 79 (V): N 118.797 118.797 115.973 2.824 RESID 79 (V): HA 4.678 4.678 4.579 0.099 RESID 79 (V): C 174.286 174.286 174.367 -0.081 RESID 79 (V): CA 61.194 61.194 60.717 0.477 RESID 79 (V): CB 36.221 36.221 34.324 1.897 RESID 79 (V): H 8.031 8.031 7.422 0.609 RESID 80 (L): N 126.993 126.993 130.084 -3.091 RESID 80 (L): HA 5.448 5.448 4.697 0.751 RESID 80 (L): C 176.805 176.805 175.604 1.201 RESID 80 (L): CA 52.343 52.343 53.903 -1.560 RESID 80 (L): CB 42.241 42.241 42.396 -0.155 RESID 80 (L): H 9.281 9.281 8.237 1.044 RESID 81 (D): N 130.050 130.050 122.614 7.436 RESID 81 (D): HA 4.399 4.399 5.195 -0.796 RESID 81 (D): C 174.998 174.998 177.026 -2.028 RESID 81 (D): CA 52.548 52.548 51.994 0.554 RESID 81 (D): CB 40.266 40.266 41.995 -1.728 RESID 81 (D): H 9.641 9.641 7.936 1.705 RESID 82 (A): N 120.186 120.186 121.755 -1.569 RESID 82 (A): HA 3.877 3.877 3.889 -0.012 RESID 82 (A): C 179.744 179.744 179.462 0.282 RESID 82 (A): CA 56.312 56.312 55.178 1.134 RESID 82 (A): CB 18.493 18.493 18.300 0.193 RESID 82 (A): H 8.685 8.685 8.610 0.075 RESID 83 (E): N 119.451 119.451 117.214 2.237 RESID 83 (E): HA 4.057 4.057 3.966 0.091 RESID 83 (E): C 179.015 179.015 178.403 0.612 RESID 83 (E): CA 59.688 59.688 59.240 0.448 RESID 83 (E): CB 29.435 29.435 28.939 0.496 RESID 83 (E): H 8.059 8.059 8.638 -0.579 RESID 84 (E): N 122.603 122.603 118.203 4.400 RESID 84 (E): HA 4.195 4.195 4.221 -0.026 RESID 84 (E): C 179.925 179.925 178.589 1.336 RESID 84 (E): CA 59.125 59.125 57.556 1.569 RESID 84 (E): CB 30.051 30.051 29.389 0.662 RESID 84 (E): H 8.833 8.833 7.758 1.075 RESID 85 (Q): N 116.738 116.738 120.073 -3.335 RESID 85 (Q): HA 3.646 3.646 3.977 -0.331 RESID 85 (Q): C 177.177 177.177 177.425 -0.248 RESID 85 (Q): CA 59.672 59.672 58.871 0.801 RESID 85 (Q): CB 30.205 30.205 28.560 1.645 RESID 85 (Q): H 8.661 8.661 8.841 -0.180 RESID 86 (M): N 119.303 119.303 119.037 0.266 RESID 86 (M): HA 4.121 4.121 3.984 0.137 RESID 86 (M): C 178.198 178.198 177.559 0.639 RESID 86 (M): CA 58.602 58.602 59.291 -0.689 RESID 86 (M): CB 32.195 32.195 32.250 -0.055 RESID 86 (M): H 7.863 7.863 7.536 0.327 RESID 87 (K): N 120.999 120.999 118.725 2.274 RESID 87 (K): HA 4.080 4.080 3.801 0.279 RESID 87 (K): C 178.301 178.301 178.687 -0.386 RESID 87 (K): CA 59.559 59.559 59.218 0.341 RESID 87 (K): CB 32.134 32.134 32.116 0.018 RESID 87 (K): H 7.971 7.971 7.905 0.066 RESID 88 (M): N 120.163 120.163 118.937 1.226 RESID 88 (M): HA 3.152 3.152 3.402 -0.250 RESID 88 (M): C 176.828 176.828 177.622 -0.794 RESID 88 (M): CA 59.516 59.516 58.475 1.041 RESID 88 (M): CB 33.035 33.035 32.377 0.658 RESID 88 (M): H 7.725 7.725 7.529 0.196 RESID 89 (A): N 120.452 120.452 121.125 -0.673 RESID 89 (A): HA 3.816 3.816 3.813 0.003 RESID 89 (A): C 179.877 179.877 179.523 0.354 RESID 89 (A): CA 55.585 55.585 55.209 0.376 RESID 89 (A): CB 17.914 17.914 17.668 0.246 RESID 89 (A): H 8.520 8.520 8.481 0.039 RESID 90 (H): N 115.747 115.747 117.337 -1.590 RESID 90 (H): HA 4.399 4.399 4.194 0.205 RESID 90 (H): C 177.237 177.237 177.816 -0.579 RESID 90 (H): CA 58.572 58.572 59.219 -0.647 RESID 90 (H): CB 28.553 28.553 29.665 -1.112 RESID 90 (H): H 8.152 8.152 8.190 -0.038 RESID 91 (D): N 122.050 122.050 120.240 1.810 RESID 91 (D): HA 4.505 4.505 4.403 0.102 RESID 91 (D): C 178.749 178.749 178.744 0.005 RESID 91 (D): CA 57.189 57.189 57.038 0.151 RESID 91 (D): CB 40.544 40.544 41.008 -0.464 RESID 91 (D): H 8.333 8.333 7.666 0.667 RESID 92 (L): N 119.993 119.993 120.088 -0.095 RESID 92 (L): HA 4.008 4.008 4.018 -0.010 RESID 92 (L): C 177.901 177.901 179.409 -1.508 RESID 92 (L): CA 57.871 57.871 58.088 -0.217 RESID 92 (L): CB 41.528 41.528 41.286 0.242 RESID 92 (L): H 8.593 8.593 8.119 0.474 RESID 93 (E): N 118.549 118.549 118.234 0.315 RESID 93 (E): HA 3.991 3.991 4.025 -0.034 RESID 93 (E): C 178.558 178.558 179.435 -0.877 RESID 93 (E): CA 58.924 58.924 59.103 -0.179 RESID 93 (E): CB 29.191 29.191 29.498 -0.307 RESID 93 (E): H 7.818 7.818 8.395 -0.577 RESID 94 (G): N 106.996 106.996 106.874 0.122 RESID 94 (G): C 175.242 175.242 176.052 -0.810 RESID 94 (G): CA 46.744 46.744 46.173 0.571 RESID 94 (G): H 7.838 7.838 8.137 -0.299 RESID 95 (Q): N 120.723 120.723 121.726 -1.003 RESID 95 (Q): HA 4.228 4.228 4.062 0.166 RESID 95 (Q): C 177.468 177.468 177.849 -0.381 RESID 95 (Q): CA 57.927 57.927 58.998 -1.071 RESID 95 (Q): CB 29.300 29.300 28.323 0.977 RESID 95 (Q): H 8.022 8.022 8.103 -0.081 RESID 96 (K): N 120.649 120.649 119.788 0.861 RESID 96 (K): HA 3.966 3.966 3.982 -0.016 RESID 96 (K): C 177.012 177.012 178.895 -1.883 RESID 96 (K): CA 59.145 59.145 59.602 -0.457 RESID 96 (K): CB 32.530 32.530 32.204 0.326 RESID 96 (K): H 8.360 8.360 7.596 0.764 RESID 97 (S): N 114.589 114.589 114.341 0.248 RESID 97 (S): HA 4.323 4.323 4.155 0.168 RESID 97 (S): C 175.141 175.141 176.346 -1.205 RESID 97 (S): CA 60.369 60.369 62.423 -2.054 RESID 97 (S): CB 63.300 63.300 62.819 0.480 RESID 97 (S): H 8.189 8.189 7.989 0.200 RESID 98 (D): N 121.767 121.767 122.586 -0.819 RESID 98 (D): HA 4.552 4.552 4.427 0.125 RESID 98 (D): C 177.274 177.274 178.610 -1.336 RESID 98 (D): CA 56.143 56.143 57.192 -1.049 RESID 98 (D): CB 40.952 40.952 40.930 0.022 RESID 98 (D): H 8.084 8.084 7.621 0.463 RESID 99 (L): N 120.708 120.708 119.378 1.330 RESID 99 (L): HA 4.172 4.172 4.048 0.124 RESID 99 (L): C 177.628 177.628 178.982 -1.354 RESID 99 (L): CA 57.048 57.048 57.410 -0.362 RESID 99 (L): CB 42.017 42.017 41.668 0.349 RESID 99 (L): H 7.976 7.976 7.947 0.029 RESID 100 (N): N 117.979 117.979 117.946 0.033 RESID 100 (N): HA 4.597 4.597 4.363 0.234 RESID 100 (N): C 176.322 176.322 176.342 -0.020 RESID 100 (N): CA 54.742 54.742 56.272 -1.530 RESID 100 (N): CB 38.248 38.248 38.520 -0.272 RESID 100 (N): H 8.403 8.403 8.563 -0.160 RESID 101 (N): N 119.113 119.113 117.016 2.097 RESID 101 (N): HA 4.631 4.631 4.606 0.025 RESID 101 (N): C 175.721 175.721 178.125 -2.404 RESID 101 (N): CA 54.642 54.642 55.314 -0.672 RESID 101 (N): CB 38.481 38.481 38.713 -0.232 RESID 101 (N): H 8.213 8.213 7.841 0.372 RESID 102 (Q): N 120.008 120.008 121.093 -1.085 RESID 102 (Q): HA 4.225 4.225 4.090 0.135 RESID 102 (Q): C 176.870 176.870 177.686 -0.816 RESID 102 (Q): CA 57.481 57.481 58.643 -1.162 RESID 102 (Q): CB 29.399 29.399 28.802 0.598 RESID 102 (Q): H 8.163 8.163 7.661 0.502 RESID 103 (L): N 121.333 121.333 115.913 5.420 RESID 103 (L): HA 4.209 4.209 4.276 -0.067 RESID 103 (L): C 177.379 177.379 175.933 1.446 RESID 103 (L): CA 56.212 56.212 54.639 1.573 RESID 103 (L): CB 42.200 42.200 41.698 0.502 RESID 103 (L): H 8.287 8.287 8.037 0.250 RESID 104 (A): N 122.897 122.897 120.463 2.434 RESID 104 (A): HA 4.251 4.251 4.056 0.195 RESID 104 (A): C 177.573 177.573 177.237 0.336 RESID 104 (A): CA 53.281 53.281 52.389 0.892 RESID 104 (A): CB 18.990 18.990 18.665 0.325 RESID 104 (A): H 7.949 7.949 7.421 0.528 RESID 105 (E): N 117.921 117.921 120.702 -2.781 RESID 105 (E): HA 4.278 4.278 4.079 0.199 RESID 105 (E): C 175.855 175.855 177.607 -1.752 RESID 105 (E): CA 56.654 56.654 57.858 -1.204 RESID 105 (E): CB 30.095 30.095 30.142 -0.047 RESID 105 (E): H 7.961 7.961 8.512 -0.551 RESID 106 (L): N 121.805 121.805 118.571 3.234 RESID 106 (L): HA 4.345 4.345 3.886 0.459 RESID 106 (L): C 176.249 176.249 177.091 -0.842 RESID 106 (L): CA 55.314 55.314 55.988 -0.674 RESID 106 (L): CB 42.585 42.585 41.188 1.397 RESID 106 (L): H 7.919 7.919 8.048 -0.129 N HA C CA CB H RESID 14 (L): 0.429 -0.029 -0.716 -0.918 -0.038 0.016 RESID 15 (V): 10.782 -0.169 ----- -0.475 0.474 0.595 RESID 16 (P): ----- 0.008 -0.646 -0.471 -0.072 ----- RESID 17 (R): 1.608 -0.241 0.588 0.660 -0.590 0.573 RESID 18 (G): 0.661 ----- -0.389 0.388 ----- 0.061 RESID 19 (S): 0.294 -0.148 -0.210 0.499 0.145 0.029 RESID 20 (H): 0.260 0.202 -1.282 -1.054 0.238 -0.171 RESID 21 (M): 1.889 0.214 -2.205 -0.547 1.806 0.622 RESID 22 (A): 2.795 0.238 -1.986 -1.356 1.114 0.533 RESID 23 (S): 0.688 0.260 -1.249 -2.081 0.800 0.451 RESID 24 (K): 0.903 0.069 -1.332 -0.339 0.299 0.611 RESID 25 (R): 1.825 -0.110 -1.356 -0.319 -0.606 0.545 RESID 26 (D): 1.778 0.013 -0.793 -0.744 -0.421 0.361 RESID 27 (K): 1.072 0.117 -0.980 -0.424 0.107 0.298 RESID 28 (I): 2.927 -0.101 -0.702 0.032 0.351 0.509 RESID 29 (A): -1.000 0.518 0.281 -0.800 0.477 0.325 RESID 30 (D): -0.971 -0.048 -0.999 0.731 1.554 0.118 RESID 31 (I): -0.413 -0.130 -1.269 0.133 -0.819 0.276 RESID 32 (Q): -1.086 -0.121 0.881 1.062 1.094 -0.046 RESID 33 (E): -0.321 0.152 -0.610 -0.232 -0.208 0.271 RESID 34 (A): 1.114 -0.097 0.035 0.302 0.249 0.727 RESID 35 (L): -1.939 0.050 -1.402 0.220 0.014 0.903 RESID 36 (A): -4.497 0.253 -0.733 -1.588 0.536 -0.898 RESID 37 (H): -2.166 0.196 -0.325 0.262 1.508 -0.525 RESID 38 (A): -2.814 -0.026 0.753 2.046 -0.927 0.180 RESID 39 (D): -2.320 0.433 -0.687 -1.276 0.200 0.549 RESID 40 (A): 8.564 0.317 -1.340 -0.145 0.720 -0.246 RESID 41 (N): -4.531 0.206 -1.040 -1.158 -1.395 -0.390 RESID 42 (A): -1.286 -0.074 -1.657 0.474 0.093 -0.064 RESID 43 (D): -2.159 0.227 1.367 -1.002 -0.019 -0.246 RESID 44 (Q): 4.631 -0.005 0.148 1.184 -1.670 1.348 RESID 45 (H): 3.937 -0.322 -0.979 0.470 -0.955 1.108 RESID 46 (L): 2.264 0.583 -0.936 -0.655 -0.770 0.780 RESID 47 (D): 3.726 -0.146 -1.325 2.106 -0.514 0.708 RESID 48 (F): 0.743 -0.702 -1.542 -0.722 -0.626 -0.977 RESID 49 (D): -1.260 -0.104 0.005 0.119 0.344 0.110 RESID 50 (E): -0.906 -0.119 0.749 -0.273 0.608 -0.449 RESID 51 (W): 0.220 -0.122 -3.412 -0.657 0.564 -0.344 RESID 52 (R): -2.062 -0.234 -1.303 -0.858 -0.779 -0.039 RESID 53 (Q): -1.551 -0.017 -0.317 0.005 -0.352 -0.156 RESID 54 (E): -1.963 0.021 -0.771 -0.214 -0.484 -0.647 RESID 55 (L): -1.026 -0.093 0.258 1.698 -0.714 -0.081 RESID 56 (K): 0.426 -0.040 2.287 -0.429 -1.188 0.749 RESID 57 (C): 2.562 -0.011 -0.593 2.089 -1.139 -0.148 RESID 58 (R): -1.088 -0.158 -1.285 1.865 1.775 -0.461 RESID 59 (G): -0.706 ----- -0.020 0.479 ----- -0.444 RESID 60 (H): -0.699 -0.372 -0.371 1.681 1.572 -0.071 RESID 61 (A): -1.976 -0.065 0.169 0.870 -1.090 0.657 RESID 62 (D): 0.156 -0.063 0.058 1.343 -0.251 -0.146 RESID 63 (A): -1.900 0.051 0.100 0.594 0.058 0.941 RESID 64 (D): -0.699 0.165 -1.501 0.562 0.653 -1.418 RESID 65 (I): 0.307 -0.170 1.384 1.563 0.481 0.150 RESID 66 (E): -1.352 0.353 -0.958 0.029 0.823 0.399 RESID 67 (A): -0.322 -0.063 1.048 0.779 0.161 0.456 RESID 68 (V): 1.596 0.105 -1.557 1.419 0.804 0.987 RESID 69 (F): -3.529 -0.828 -0.754 1.017 0.758 -0.673 RESID 70 (A): -2.238 -0.033 0.467 0.296 0.063 0.456 RESID 71 (K): -2.215 -0.071 -1.269 -0.185 -0.060 -0.334 RESID 72 (Y): 1.057 -0.317 -0.975 2.304 0.108 -0.612 RESID 73 (D): -0.866 -0.123 0.605 -0.344 0.817 -0.276 RESID 74 (V): 1.294 -0.011 -0.151 -0.021 -0.243 0.301 RESID 75 (D): -2.657 -0.052 0.826 -0.680 -1.365 -0.231 RESID 76 (G): -0.358 ----- -1.121 1.131 ----- -0.752 RESID 77 (D): -0.094 0.008 -1.525 -0.252 -0.950 -0.277 RESID 78 (R): 1.209 -0.422 0.836 -1.696 -4.454 2.353 RESID 79 (V): 2.824 0.099 -0.081 0.477 1.897 0.609 RESID 80 (L): -3.091 0.751 1.201 -1.560 -0.155 1.044 RESID 81 (D): 7.436 -0.796 -2.028 0.554 -1.728 1.705 RESID 82 (A): -1.569 -0.012 0.282 1.134 0.193 0.075 RESID 83 (E): 2.237 0.091 0.612 0.448 0.496 -0.579 RESID 84 (E): 4.400 -0.026 1.336 1.569 0.662 1.075 RESID 85 (Q): -3.335 -0.331 -0.248 0.801 1.645 -0.180 RESID 86 (M): 0.266 0.137 0.639 -0.689 -0.055 0.327 RESID 87 (K): 2.274 0.279 -0.386 0.341 0.018 0.066 RESID 88 (M): 1.226 -0.250 -0.794 1.041 0.658 0.196 RESID 89 (A): -0.673 0.003 0.354 0.376 0.246 0.039 RESID 90 (H): -1.590 0.205 -0.579 -0.647 -1.112 -0.038 RESID 91 (D): 1.810 0.102 0.005 0.151 -0.464 0.667 RESID 92 (L): -0.095 -0.010 -1.508 -0.217 0.242 0.474 RESID 93 (E): 0.315 -0.034 -0.877 -0.179 -0.307 -0.577 RESID 94 (G): 0.122 ----- -0.810 0.571 ----- -0.299 RESID 95 (Q): -1.003 0.166 -0.381 -1.071 0.977 -0.081 RESID 96 (K): 0.861 -0.016 -1.883 -0.457 0.326 0.764 RESID 97 (S): 0.248 0.168 -1.205 -2.054 0.480 0.200 RESID 98 (D): -0.819 0.125 -1.336 -1.049 0.022 0.463 RESID 99 (L): 1.330 0.124 -1.354 -0.362 0.349 0.029 RESID 100 (N): 0.033 0.234 -0.020 -1.530 -0.272 -0.160 RESID 101 (N): 2.097 0.025 -2.404 -0.672 -0.232 0.372 RESID 102 (Q): -1.085 0.135 -0.816 -1.162 0.598 0.502 RESID 103 (L): 5.420 -0.067 1.446 1.573 0.502 0.250 RESID 104 (A): 2.434 0.195 0.336 0.892 0.325 0.528 RESID 105 (E): -2.781 0.199 -1.752 -1.204 -0.047 -0.551 RESID 106 (L): 3.234 0.459 -0.842 -0.674 1.397 -0.129 DATA CS_STAT_INFO N RMS: 2.566 ppm Count: 93 Average Difference: -0.334 +/- 2.558 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 97 Average Difference: -0.022 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 1.114 ppm Count: 93 Average Difference: 0.517 +/- 0.992 ppm DATA CS_STAT_INFO CA RMS: 0.991 ppm Count: 94 Average Difference: -0.053 +/- 0.995 ppm DATA CS_STAT_INFO CB RMS: 0.925 ppm Count: 89 Average Difference: -0.060 +/- 0.929 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 93 Average Difference: -0.176 +/- 0.587 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.607 110.607 108.268 2.339 RESID 13 (G): C 173.208 173.208 174.247 -1.039 RESID 13 (G): CA 45.298 45.298 44.792 0.506 RESID 13 (G): H 8.394 8.394 8.126 0.268 RESID 14 (L): N 121.598 121.598 122.205 -0.607 RESID 14 (L): HA 4.348 4.348 4.337 0.011 RESID 14 (L): C 176.527 176.527 176.362 0.165 RESID 14 (L): CA 55.160 55.160 55.406 -0.246 RESID 14 (L): CB 42.475 42.475 42.149 0.326 RESID 14 (L): H 8.063 8.063 8.101 -0.038 RESID 15 (V): N 122.437 122.437 118.536 3.901 RESID 15 (V): HA 4.384 4.384 4.259 0.125 RESID 15 (V): CA 59.846 59.846 61.581 -1.735 RESID 15 (V): CB 32.591 32.591 32.743 -0.152 RESID 15 (V): H 8.103 8.103 7.819 0.284 RESID 16 (P): HA 4.395 4.395 4.393 0.002 RESID 16 (P): C 176.519 176.519 178.032 -1.513 RESID 16 (P): CA 63.302 63.302 63.833 -0.531 RESID 16 (P): CB 32.120 32.120 32.260 -0.140 RESID 17 (R): N 121.818 121.818 120.549 1.269 RESID 17 (R): HA 4.296 4.296 4.185 0.111 RESID 17 (R): C 176.609 176.609 178.130 -1.521 RESID 17 (R): CA 56.689 56.689 57.142 -0.453 RESID 17 (R): CB 30.802 30.802 30.508 0.294 RESID 17 (R): H 8.491 8.491 8.413 0.078 RESID 18 (G): N 109.904 109.904 106.304 3.600 RESID 18 (G): C 173.903 173.903 174.473 -0.570 RESID 18 (G): CA 45.649 45.649 45.308 0.341 RESID 18 (G): H 8.526 8.526 8.163 0.363 RESID 19 (S): N 115.606 115.606 115.409 0.197 RESID 19 (S): HA 4.375 4.375 4.110 0.265 RESID 19 (S): C 174.629 174.629 175.077 -0.448 RESID 19 (S): CA 59.087 59.087 58.289 0.798 RESID 19 (S): CB 63.703 63.703 62.493 1.210 RESID 19 (S): H 8.143 8.143 8.052 0.091 RESID 20 (H): N 120.215 120.215 121.420 -1.205 RESID 20 (H): HA 4.630 4.630 4.267 0.363 RESID 20 (H): C 175.272 175.272 176.541 -1.269 RESID 20 (H): CA 56.893 56.893 59.269 -2.376 RESID 20 (H): CB 29.460 29.460 29.910 -0.450 RESID 20 (H): H 8.291 8.291 8.849 -0.558 RESID 21 (M): N 120.799 120.799 116.494 4.305 RESID 21 (M): HA 4.265 4.265 4.043 0.222 RESID 21 (M): C 175.870 175.870 178.353 -2.483 RESID 21 (M): CA 57.111 57.111 58.279 -1.168 RESID 21 (M): CB 33.032 33.032 31.047 1.985 RESID 21 (M): H 8.246 8.246 8.388 -0.142 RESID 22 (A): N 123.852 123.852 121.414 2.438 RESID 22 (A): HA 4.177 4.177 3.963 0.214 RESID 22 (A): C 177.650 177.650 179.729 -2.079 RESID 22 (A): CA 53.925 53.925 55.371 -1.446 RESID 22 (A): CB 18.800 18.800 17.875 0.925 RESID 22 (A): H 8.336 8.336 8.291 0.045 RESID 23 (S): N 114.231 114.231 114.373 -0.142 RESID 23 (S): HA 4.401 4.401 4.169 0.232 RESID 23 (S): C 175.352 175.352 176.818 -1.466 RESID 23 (S): CA 59.401 59.401 61.460 -2.059 RESID 23 (S): CB 63.755 63.755 62.348 1.407 RESID 23 (S): H 8.204 8.204 7.781 0.423 RESID 24 (K): N 123.227 123.227 122.527 0.700 RESID 24 (K): HA 4.122 4.122 4.017 0.105 RESID 24 (K): C 177.114 177.114 178.846 -1.732 RESID 24 (K): CA 58.925 58.925 59.625 -0.700 RESID 24 (K): CB 32.610 32.610 32.140 0.470 RESID 24 (K): H 8.230 8.230 7.655 0.575 RESID 25 (R): N 120.391 120.391 119.815 0.576 RESID 25 (R): HA 3.928 3.928 4.013 -0.085 RESID 25 (R): C 177.079 177.079 178.577 -1.498 RESID 25 (R): CA 59.101 59.101 59.377 -0.276 RESID 25 (R): CB 29.590 29.590 30.195 -0.605 RESID 25 (R): H 8.292 8.292 7.667 0.625 RESID 26 (D): N 120.402 120.402 119.267 1.135 RESID 26 (D): HA 4.473 4.473 4.481 -0.008 RESID 26 (D): C 177.245 177.245 178.254 -1.009 RESID 26 (D): CA 56.265 56.265 57.075 -0.811 RESID 26 (D): CB 40.426 40.426 40.317 0.109 RESID 26 (D): H 8.260 8.260 8.180 0.080 RESID 27 (K): N 121.884 121.884 121.730 0.154 RESID 27 (K): HA 4.176 4.176 4.278 -0.102 RESID 27 (K): C 177.769 177.769 179.092 -1.323 RESID 27 (K): CA 59.566 59.566 59.556 0.010 RESID 27 (K): CB 32.658 32.658 32.574 0.084 RESID 27 (K): H 8.075 8.075 7.885 0.190 RESID 28 (I): N 118.906 118.906 118.866 0.040 RESID 28 (I): HA 3.656 3.656 3.741 -0.085 RESID 28 (I): C 176.981 176.981 177.639 -0.658 RESID 28 (I): CA 64.838 64.838 64.572 0.266 RESID 28 (I): CB 37.761 37.761 37.764 -0.003 RESID 28 (I): H 8.029 8.029 7.570 0.459 RESID 29 (A): N 122.140 122.140 123.549 -1.409 RESID 29 (A): HA 4.377 4.377 3.913 0.464 RESID 29 (A): C 179.641 179.641 178.943 0.698 RESID 29 (A): CA 54.762 54.762 55.171 -0.409 RESID 29 (A): CB 18.241 18.241 18.281 -0.040 RESID 29 (A): H 8.125 8.125 7.752 0.373 RESID 30 (D): N 118.264 118.264 117.231 1.033 RESID 30 (D): HA 4.416 4.416 4.326 0.090 RESID 30 (D): C 177.548 177.548 178.492 -0.944 RESID 30 (D): CA 57.411 57.411 56.663 0.748 RESID 30 (D): CB 42.351 42.351 40.432 1.919 RESID 30 (D): H 8.032 8.032 8.047 -0.015 RESID 31 (I): N 119.877 119.877 120.706 -0.829 RESID 31 (I): HA 3.492 3.492 3.604 -0.112 RESID 31 (I): C 177.006 177.006 177.564 -0.558 RESID 31 (I): CA 64.957 64.957 64.050 0.907 RESID 31 (I): CB 37.176 37.176 37.857 -0.681 RESID 31 (I): H 8.011 8.011 7.222 0.789 RESID 32 (Q): N 118.920 118.920 119.989 -1.069 RESID 32 (Q): HA 3.877 3.877 3.819 0.058 RESID 32 (Q): C 178.977 178.977 178.361 0.616 RESID 32 (Q): CA 60.120 60.120 59.788 0.332 RESID 32 (Q): CB 29.352 29.352 28.525 0.827 RESID 32 (Q): H 8.545 8.545 8.511 0.034 RESID 33 (E): N 120.014 120.014 118.211 1.803 RESID 33 (E): HA 4.065 4.065 3.611 0.454 RESID 33 (E): C 178.491 178.491 178.778 -0.287 RESID 33 (E): CA 59.283 59.283 58.867 0.416 RESID 33 (E): CB 29.168 29.168 29.169 -0.001 RESID 33 (E): H 8.081 8.081 7.489 0.592 RESID 34 (A): N 123.236 123.236 121.818 1.418 RESID 34 (A): HA 3.930 3.930 3.955 -0.025 RESID 34 (A): C 179.129 179.129 179.263 -0.134 RESID 34 (A): CA 55.367 55.367 54.720 0.647 RESID 34 (A): CB 18.810 18.810 18.517 0.293 RESID 34 (A): H 8.319 8.319 7.382 0.937 RESID 35 (L): N 117.635 117.635 116.075 1.560 RESID 35 (L): HA 4.015 4.015 4.054 -0.039 RESID 35 (L): C 177.772 177.772 179.127 -1.355 RESID 35 (L): CA 58.222 58.222 57.668 0.554 RESID 35 (L): CB 42.139 42.139 41.499 0.640 RESID 35 (L): H 8.384 8.384 7.346 1.038 RESID 36 (A): N 117.942 117.942 122.848 -4.906 RESID 36 (A): HA 4.234 4.234 3.980 0.254 RESID 36 (A): C 178.195 178.195 179.341 -1.146 RESID 36 (A): CA 53.510 53.510 54.887 -1.377 RESID 36 (A): CB 18.836 18.836 18.192 0.644 RESID 36 (A): H 7.339 7.339 7.728 -0.389 RESID 37 (H): N 114.226 114.226 115.022 -0.796 RESID 37 (H): HA 4.694 4.694 4.507 0.187 RESID 37 (H): C 174.813 174.813 174.807 0.006 RESID 37 (H): CA 56.789 56.789 56.046 0.743 RESID 37 (H): CB 30.662 30.662 29.216 1.446 RESID 37 (H): H 7.760 7.760 8.318 -0.558 RESID 38 (A): N 119.065 119.065 121.941 -2.876 RESID 38 (A): HA 4.227 4.227 4.398 -0.171 RESID 38 (A): C 177.277 177.277 176.355 0.922 RESID 38 (A): CA 54.329 54.329 52.364 1.965 RESID 38 (A): CB 19.515 19.515 21.042 -1.527 RESID 38 (A): H 8.088 8.088 7.949 0.139 RESID 39 (D): N 116.841 116.841 119.898 -3.057 RESID 39 (D): HA 4.613 4.613 4.219 0.394 RESID 39 (D): C 176.150 176.150 176.960 -0.810 RESID 39 (D): CA 53.718 53.718 55.294 -1.576 RESID 39 (D): CB 38.660 38.660 38.580 0.080 RESID 39 (D): H 8.227 8.227 7.737 0.490 RESID 40 (A): N 132.040 132.040 123.564 8.476 RESID 40 (A): HA 4.176 4.176 3.932 0.244 RESID 40 (A): C 177.622 177.622 178.882 -1.260 RESID 40 (A): CA 54.476 54.476 54.611 -0.135 RESID 40 (A): CB 19.615 19.615 18.997 0.618 RESID 40 (A): H 8.234 8.234 8.590 -0.356 RESID 41 (N): N 112.590 112.590 115.589 -2.999 RESID 41 (N): HA 4.787 4.787 4.648 0.139 RESID 41 (N): C 174.023 174.023 174.286 -0.263 RESID 41 (N): CA 51.556 51.556 53.108 -1.552 RESID 41 (N): CB 36.952 36.952 38.635 -1.683 RESID 41 (N): H 7.773 7.773 8.395 -0.622 RESID 42 (A): N 120.067 120.067 121.102 -1.035 RESID 42 (A): HA 3.995 3.995 4.104 -0.109 RESID 42 (A): C 175.449 175.449 177.103 -1.654 RESID 42 (A): CA 53.334 53.334 53.214 0.120 RESID 42 (A): CB 17.114 17.114 16.703 0.411 RESID 42 (A): H 7.826 7.826 8.046 -0.220 RESID 43 (D): N 116.878 116.878 119.445 -2.567 RESID 43 (D): HA 4.804 4.804 4.584 0.220 RESID 43 (D): C 178.263 178.263 176.877 1.386 RESID 43 (D): CA 52.957 52.957 54.372 -1.415 RESID 43 (D): CB 41.009 41.009 41.545 -0.536 RESID 43 (D): H 8.054 8.054 8.544 -0.490 RESID 44 (Q): N 116.908 116.908 114.178 2.730 RESID 44 (Q): HA 3.813 3.813 4.075 -0.262 RESID 44 (Q): C 173.903 173.903 173.764 0.139 RESID 44 (Q): CA 58.407 58.407 56.814 1.593 RESID 44 (Q): CB 25.863 25.863 27.109 -1.246 RESID 44 (Q): H 9.812 9.812 8.506 1.306 RESID 45 (H): N 116.093 116.093 116.316 -0.223 RESID 45 (H): HA 4.691 4.691 4.893 -0.202 RESID 45 (H): C 172.739 172.739 174.590 -1.851 RESID 45 (H): CA 54.059 54.059 54.594 -0.535 RESID 45 (H): CB 30.756 30.756 31.836 -1.080 RESID 45 (H): H 8.297 8.297 7.659 0.638 RESID 46 (L): N 127.499 127.499 129.398 -1.899 RESID 46 (L): HA 5.390 5.390 4.689 0.701 RESID 46 (L): C 175.125 175.125 175.995 -0.870 RESID 46 (L): CA 53.152 53.152 54.160 -1.008 RESID 46 (L): CB 42.793 42.793 41.551 1.242 RESID 46 (L): H 8.900 8.900 7.612 1.288 RESID 47 (D): N 126.851 126.851 123.115 3.736 RESID 47 (D): HA 5.139 5.139 5.151 -0.012 RESID 47 (D): C 175.732 175.732 177.069 -1.337 RESID 47 (D): CA 54.130 54.130 53.410 0.720 RESID 47 (D): CB 41.943 41.943 43.169 -1.226 RESID 47 (D): H 9.149 9.149 8.130 1.019 RESID 48 (F): N 119.637 119.637 124.099 -4.462 RESID 48 (F): HA 3.546 3.546 3.574 -0.028 RESID 48 (F): C 175.740 175.740 176.291 -0.551 RESID 48 (F): CA 62.782 62.782 62.902 -0.120 RESID 48 (F): CB 38.672 38.672 39.300 -0.628 RESID 48 (F): H 8.240 8.240 9.195 -0.955 RESID 49 (D): N 117.321 117.321 118.552 -1.231 RESID 49 (D): HA 4.256 4.256 4.142 0.114 RESID 49 (D): C 178.782 178.782 178.417 0.365 RESID 49 (D): CA 58.069 58.069 57.868 0.201 RESID 49 (D): CB 40.422 40.422 40.454 -0.032 RESID 49 (D): H 8.548 8.548 8.540 0.008 RESID 50 (E): N 120.846 120.846 121.515 -0.669 RESID 50 (E): HA 4.024 4.024 3.992 0.032 RESID 50 (E): C 179.413 179.413 178.624 0.789 RESID 50 (E): CA 59.225 59.225 59.126 0.099 RESID 50 (E): CB 29.976 29.976 29.601 0.375 RESID 50 (E): H 8.148 8.148 7.764 0.384 RESID 51 (W): N 121.220 121.220 121.479 -0.259 RESID 51 (W): HA 4.102 4.102 4.155 -0.053 RESID 51 (W): C 174.989 174.989 178.166 -3.177 RESID 51 (W): CA 59.697 59.697 60.572 -0.875 RESID 51 (W): CB 30.331 30.331 29.339 0.992 RESID 51 (W): H 8.102 8.102 8.186 -0.084 RESID 52 (R): N 117.403 117.403 119.106 -1.703 RESID 52 (R): HA 3.472 3.472 3.535 -0.063 RESID 52 (R): C 177.176 177.176 178.542 -1.366 RESID 52 (R): CA 59.421 59.421 59.540 -0.119 RESID 52 (R): CB 29.386 29.386 29.378 0.008 RESID 52 (R): H 8.829 8.829 8.158 0.671 RESID 53 (Q): N 116.854 116.854 117.179 -0.325 RESID 53 (Q): HA 3.928 3.928 3.908 0.020 RESID 53 (Q): C 177.910 177.910 178.367 -0.457 RESID 53 (Q): CA 59.160 59.160 58.988 0.172 RESID 53 (Q): CB 28.214 28.214 28.496 -0.282 RESID 53 (Q): H 8.102 8.102 7.996 0.106 RESID 54 (E): N 118.214 118.214 120.395 -2.181 RESID 54 (E): HA 4.035 4.035 3.952 0.083 RESID 54 (E): C 177.416 177.416 178.383 -0.967 RESID 54 (E): CA 58.554 58.554 58.831 -0.277 RESID 54 (E): CB 29.089 29.089 29.238 -0.149 RESID 54 (E): H 7.335 7.335 7.861 -0.526 RESID 55 (L): N 117.158 117.158 117.787 -0.629 RESID 55 (L): HA 3.719 3.719 3.845 -0.126 RESID 55 (L): C 179.531 179.531 179.117 0.414 RESID 55 (L): CA 58.197 58.197 57.144 1.053 RESID 55 (L): CB 40.950 40.950 41.612 -0.662 RESID 55 (L): H 7.808 7.808 7.777 0.031 RESID 56 (K): N 122.361 122.361 121.696 0.665 RESID 56 (K): HA 4.152 4.152 4.094 0.058 RESID 56 (K): C 180.894 180.894 178.509 2.385 RESID 56 (K): CA 59.120 59.120 59.635 -0.515 RESID 56 (K): CB 30.939 30.939 32.114 -1.175 RESID 56 (K): H 9.053 9.053 7.917 1.136 RESID 57 (C): N 119.075 119.075 113.857 5.218 RESID 57 (C): HA 4.272 4.272 4.251 0.021 RESID 57 (C): C 175.341 175.341 175.589 -0.248 RESID 57 (C): CA 62.333 62.333 60.932 1.401 RESID 57 (C): CB 26.138 26.138 27.607 -1.469 RESID 57 (C): H 7.613 7.613 7.522 0.091 RESID 58 (R): N 117.365 117.365 120.624 -3.259 RESID 58 (R): HA 4.284 4.284 4.247 0.037 RESID 58 (R): C 175.407 175.407 176.616 -1.209 RESID 58 (R): CA 56.137 56.137 55.504 0.633 RESID 58 (R): CB 31.128 31.128 28.926 2.202 RESID 58 (R): H 7.015 7.015 7.435 -0.420 RESID 59 (G): N 106.720 106.720 106.286 0.434 RESID 59 (G): C 174.308 174.308 174.634 -0.326 RESID 59 (G): CA 45.858 45.858 45.347 0.511 RESID 59 (G): H 7.709 7.709 7.701 0.008 RESID 60 (H): N 119.631 119.631 119.861 -0.230 RESID 60 (H): HA 4.358 4.358 4.778 -0.420 RESID 60 (H): C 173.943 173.943 174.453 -0.510 RESID 60 (H): CA 56.935 56.935 54.272 2.663 RESID 60 (H): CB 31.979 31.979 30.868 1.111 RESID 60 (H): H 7.755 7.755 7.839 -0.084 RESID 61 (A): N 124.465 124.465 123.990 0.475 RESID 61 (A): HA 4.401 4.401 4.283 0.118 RESID 61 (A): C 178.070 178.070 177.998 0.072 RESID 61 (A): CA 51.535 51.535 51.712 -0.177 RESID 61 (A): CB 19.539 19.539 20.035 -0.496 RESID 61 (A): H 9.006 9.006 8.265 0.741 RESID 62 (D): N 122.759 122.759 119.546 3.213 RESID 62 (D): HA 4.352 4.352 4.486 -0.134 RESID 62 (D): C 177.766 177.766 177.752 0.014 RESID 62 (D): CA 58.374 58.374 56.776 1.598 RESID 62 (D): CB 40.571 40.571 40.969 -0.398 RESID 62 (D): H 8.821 8.821 8.702 0.119 RESID 63 (A): N 119.694 119.694 121.816 -2.122 RESID 63 (A): HA 4.210 4.210 4.254 -0.044 RESID 63 (A): C 179.880 179.880 179.381 0.499 RESID 63 (A): CA 55.418 55.418 54.562 0.856 RESID 63 (A): CB 18.429 18.429 18.503 -0.074 RESID 63 (A): H 8.954 8.954 8.011 0.943 RESID 64 (D): N 117.916 117.916 119.749 -1.833 RESID 64 (D): HA 4.653 4.653 4.455 0.198 RESID 64 (D): C 176.980 176.980 178.253 -1.273 RESID 64 (D): CA 57.036 57.036 57.205 -0.169 RESID 64 (D): CB 41.202 41.202 40.240 0.962 RESID 64 (D): H 7.099 7.099 8.757 -1.658 RESID 65 (I): N 120.397 120.397 119.747 0.650 RESID 65 (I): HA 3.586 3.586 4.006 -0.420 RESID 65 (I): C 178.703 178.703 176.898 1.805 RESID 65 (I): CA 66.401 66.401 63.222 3.179 RESID 65 (I): CB 38.499 38.499 38.337 0.162 RESID 65 (I): H 8.080 8.080 7.673 0.407 RESID 66 (E): N 117.963 117.963 120.599 -2.636 RESID 66 (E): HA 4.387 4.387 4.269 0.118 RESID 66 (E): C 177.375 177.375 178.372 -0.997 RESID 66 (E): CA 59.366 59.366 59.917 -0.551 RESID 66 (E): CB 30.049 30.049 29.173 0.876 RESID 66 (E): H 8.165 8.165 8.052 0.113 RESID 67 (A): N 120.960 120.960 121.054 -0.094 RESID 67 (A): HA 4.236 4.236 4.194 0.042 RESID 67 (A): C 180.744 180.744 180.042 0.702 RESID 67 (A): CA 55.636 55.636 55.124 0.512 RESID 67 (A): CB 18.831 18.831 18.227 0.604 RESID 67 (A): H 8.077 8.077 7.645 0.432 RESID 68 (V): N 117.138 117.138 118.489 -1.351 RESID 68 (V): HA 3.888 3.888 3.870 0.018 RESID 68 (V): C 175.871 175.871 177.803 -1.932 RESID 68 (V): CA 66.475 66.475 66.246 0.230 RESID 68 (V): CB 32.470 32.470 31.963 0.507 RESID 68 (V): H 8.372 8.372 7.701 0.671 RESID 69 (F): N 118.918 118.918 120.687 -1.769 RESID 69 (F): HA 3.349 3.349 4.170 -0.821 RESID 69 (F): C 176.386 176.386 177.257 -0.871 RESID 69 (F): CA 62.485 62.485 60.937 1.548 RESID 69 (F): CB 40.002 40.002 39.077 0.925 RESID 69 (F): H 7.302 7.302 8.616 -1.314 RESID 70 (A): N 116.542 116.542 121.696 -5.154 RESID 70 (A): HA 4.118 4.118 3.987 0.131 RESID 70 (A): C 179.117 179.117 179.646 -0.529 RESID 70 (A): CA 54.509 54.509 55.160 -0.651 RESID 70 (A): CB 18.233 18.233 17.779 0.454 RESID 70 (A): H 8.567 8.567 8.824 -0.257 RESID 71 (K): N 116.072 116.072 116.862 -0.790 RESID 71 (K): HA 3.768 3.768 3.876 -0.108 RESID 71 (K): C 176.435 176.435 176.758 -0.323 RESID 71 (K): CA 58.544 58.544 57.877 0.667 RESID 71 (K): CB 32.317 32.317 31.797 0.520 RESID 71 (K): H 7.352 7.352 7.574 -0.222 RESID 72 (Y): N 113.508 113.508 114.781 -1.273 RESID 72 (Y): HA 4.243 4.243 4.325 -0.082 RESID 72 (Y): C 174.345 174.345 174.949 -0.604 RESID 72 (Y): CA 59.557 59.557 58.266 1.291 RESID 72 (Y): CB 39.485 39.485 38.856 0.629 RESID 72 (Y): H 6.797 6.797 7.658 -0.861 RESID 73 (D): N 121.763 121.763 121.910 -0.147 RESID 73 (D): HA 4.600 4.600 4.487 0.113 RESID 73 (D): C 177.003 177.003 176.396 0.607 RESID 73 (D): CA 52.501 52.501 55.045 -2.544 RESID 73 (D): CB 39.143 39.143 40.508 -1.365 RESID 73 (D): H 7.467 7.467 7.802 -0.335 RESID 74 (V): N 123.097 123.097 125.571 -2.474 RESID 74 (V): HA 3.694 3.694 3.875 -0.181 RESID 74 (V): C 177.063 177.063 176.540 0.523 RESID 74 (V): CA 65.443 65.443 64.821 0.622 RESID 74 (V): CB 31.830 31.830 32.221 -0.391 RESID 74 (V): H 7.806 7.806 8.417 -0.611 RESID 75 (D): N 115.890 115.890 118.260 -2.370 RESID 75 (D): HA 4.591 4.591 4.682 -0.091 RESID 75 (D): C 177.265 177.265 176.873 0.392 RESID 75 (D): CA 52.888 52.888 53.684 -0.796 RESID 75 (D): CB 39.712 39.712 41.059 -1.347 RESID 75 (D): H 7.994 7.994 8.112 -0.118 RESID 76 (G): N 108.483 108.483 108.595 -0.112 RESID 76 (G): C 174.058 174.058 175.065 -1.007 RESID 76 (G): CA 47.482 47.482 45.927 1.555 RESID 76 (G): H 7.494 7.494 8.392 -0.898 RESID 77 (D): N 120.352 120.352 119.130 1.222 RESID 77 (D): HA 4.482 4.482 4.452 0.030 RESID 77 (D): C 175.620 175.620 177.136 -1.516 RESID 77 (D): CA 53.702 53.702 54.703 -1.000 RESID 77 (D): CB 40.157 40.157 40.545 -0.388 RESID 77 (D): H 8.169 8.169 8.364 -0.195 RESID 78 (R): N 115.656 115.656 116.177 -0.521 RESID 78 (R): HA 3.867 3.867 4.120 -0.253 RESID 78 (R): C 174.695 174.695 173.898 0.797 RESID 78 (R): CA 55.788 55.788 57.114 -1.326 RESID 78 (R): CB 25.034 25.034 29.601 -4.567 RESID 78 (R): H 10.455 10.455 8.506 1.949 RESID 79 (V): N 118.797 118.797 116.626 2.171 RESID 79 (V): HA 4.678 4.678 4.638 0.040 RESID 79 (V): C 174.286 174.286 174.960 -0.674 RESID 79 (V): CA 61.194 61.194 61.740 -0.546 RESID 79 (V): CB 36.221 36.221 33.815 2.406 RESID 79 (V): H 8.031 8.031 7.701 0.330 RESID 80 (L): N 126.993 126.993 129.943 -2.950 RESID 80 (L): HA 5.448 5.448 4.687 0.761 RESID 80 (L): C 176.805 176.805 175.155 1.650 RESID 80 (L): CA 52.343 52.343 53.745 -1.402 RESID 80 (L): CB 42.241 42.241 44.006 -1.765 RESID 80 (L): H 9.281 9.281 8.762 0.519 RESID 81 (D): N 130.050 130.050 123.655 6.395 RESID 81 (D): HA 4.399 4.399 4.620 -0.221 RESID 81 (D): C 174.998 174.998 177.068 -2.070 RESID 81 (D): CA 52.548 52.548 52.537 0.011 RESID 81 (D): CB 40.266 40.266 41.821 -1.555 RESID 81 (D): H 9.641 9.641 8.281 1.360 RESID 82 (A): N 120.186 120.186 119.715 0.471 RESID 82 (A): HA 3.877 3.877 3.917 -0.040 RESID 82 (A): C 179.744 179.744 179.629 0.115 RESID 82 (A): CA 56.312 56.312 55.001 1.311 RESID 82 (A): CB 18.493 18.493 18.735 -0.242 RESID 82 (A): H 8.685 8.685 8.663 0.022 RESID 83 (E): N 119.451 119.451 118.585 0.866 RESID 83 (E): HA 4.057 4.057 4.051 0.006 RESID 83 (E): C 179.015 179.015 178.461 0.554 RESID 83 (E): CA 59.688 59.688 59.132 0.556 RESID 83 (E): CB 29.435 29.435 29.371 0.064 RESID 83 (E): H 8.059 8.059 8.802 -0.743 RESID 84 (E): N 122.603 122.603 117.989 4.614 RESID 84 (E): HA 4.195 4.195 4.260 -0.065 RESID 84 (E): C 179.925 179.925 178.739 1.186 RESID 84 (E): CA 59.125 59.125 57.748 1.377 RESID 84 (E): CB 30.051 30.051 29.483 0.568 RESID 84 (E): H 8.833 8.833 7.834 0.999 RESID 85 (Q): N 116.738 116.738 120.268 -3.530 RESID 85 (Q): HA 3.646 3.646 4.016 -0.370 RESID 85 (Q): C 177.177 177.177 177.838 -0.661 RESID 85 (Q): CA 59.672 59.672 58.732 0.940 RESID 85 (Q): CB 30.205 30.205 28.483 1.722 RESID 85 (Q): H 8.661 8.661 7.508 1.153 RESID 86 (M): N 119.303 119.303 118.212 1.091 RESID 86 (M): HA 4.121 4.121 4.085 0.036 RESID 86 (M): C 178.198 178.198 178.083 0.115 RESID 86 (M): CA 58.602 58.602 59.559 -0.957 RESID 86 (M): CB 32.195 32.195 32.172 0.023 RESID 86 (M): H 7.863 7.863 7.614 0.249 RESID 87 (K): N 120.999 120.999 120.134 0.865 RESID 87 (K): HA 4.080 4.080 4.051 0.029 RESID 87 (K): C 178.301 178.301 179.192 -0.891 RESID 87 (K): CA 59.559 59.559 59.671 -0.112 RESID 87 (K): CB 32.134 32.134 32.244 -0.110 RESID 87 (K): H 7.971 7.971 7.660 0.311 RESID 88 (M): N 120.163 120.163 118.273 1.890 RESID 88 (M): HA 3.152 3.152 4.147 -0.995 RESID 88 (M): C 176.828 176.828 178.304 -1.476 RESID 88 (M): CA 59.516 59.516 59.066 0.450 RESID 88 (M): CB 33.035 33.035 32.207 0.828 RESID 88 (M): H 7.725 7.725 7.515 0.210 RESID 89 (A): N 120.452 120.452 121.358 -0.906 RESID 89 (A): HA 3.816 3.816 3.931 -0.115 RESID 89 (A): C 179.877 179.877 179.387 0.490 RESID 89 (A): CA 55.585 55.585 55.367 0.218 RESID 89 (A): CB 17.914 17.914 17.675 0.239 RESID 89 (A): H 8.520 8.520 7.921 0.599 RESID 90 (H): N 115.747 115.747 119.024 -3.277 RESID 90 (H): HA 4.399 4.399 4.212 0.187 RESID 90 (H): C 177.237 177.237 177.589 -0.352 RESID 90 (H): CA 58.572 58.572 60.186 -1.614 RESID 90 (H): CB 28.553 28.553 29.973 -1.420 RESID 90 (H): H 8.152 8.152 8.613 -0.461 RESID 91 (D): N 122.050 122.050 119.887 2.163 RESID 91 (D): HA 4.505 4.505 4.433 0.072 RESID 91 (D): C 178.749 178.749 178.763 -0.014 RESID 91 (D): CA 57.189 57.189 57.270 -0.081 RESID 91 (D): CB 40.544 40.544 41.051 -0.507 RESID 91 (D): H 8.333 8.333 8.376 -0.043 RESID 92 (L): N 119.993 119.993 119.970 0.023 RESID 92 (L): HA 4.008 4.008 3.975 0.033 RESID 92 (L): C 177.901 177.901 179.340 -1.439 RESID 92 (L): CA 57.871 57.871 58.182 -0.311 RESID 92 (L): CB 41.528 41.528 42.018 -0.490 RESID 92 (L): H 8.593 8.593 8.480 0.113 RESID 93 (E): N 118.549 118.549 119.338 -0.789 RESID 93 (E): HA 3.991 3.991 4.031 -0.040 RESID 93 (E): C 178.558 178.558 179.422 -0.864 RESID 93 (E): CA 58.924 58.924 59.603 -0.679 RESID 93 (E): CB 29.191 29.191 29.385 -0.194 RESID 93 (E): H 7.818 7.818 8.839 -1.021 RESID 94 (G): N 106.996 106.996 107.581 -0.585 RESID 94 (G): C 175.242 175.242 175.795 -0.553 RESID 94 (G): CA 46.744 46.744 46.408 0.336 RESID 94 (G): H 7.838 7.838 7.859 -0.021 RESID 95 (Q): N 120.723 120.723 121.356 -0.633 RESID 95 (Q): HA 4.228 4.228 3.985 0.243 RESID 95 (Q): C 177.468 177.468 177.988 -0.520 RESID 95 (Q): CA 57.927 57.927 58.933 -1.006 RESID 95 (Q): CB 29.300 29.300 28.626 0.674 RESID 95 (Q): H 8.022 8.022 8.168 -0.146 RESID 96 (K): N 120.649 120.649 119.231 1.418 RESID 96 (K): HA 3.966 3.966 4.021 -0.055 RESID 96 (K): C 177.012 177.012 178.873 -1.861 RESID 96 (K): CA 59.145 59.145 59.435 -0.290 RESID 96 (K): CB 32.530 32.530 32.303 0.227 RESID 96 (K): H 8.360 8.360 7.760 0.600 RESID 97 (S): N 114.589 114.589 113.294 1.295 RESID 97 (S): HA 4.323 4.323 4.253 0.070 RESID 97 (S): C 175.141 175.141 176.417 -1.276 RESID 97 (S): CA 60.369 60.369 60.936 -0.567 RESID 97 (S): CB 63.300 63.300 62.950 0.350 RESID 97 (S): H 8.189 8.189 7.756 0.433 RESID 98 (D): N 121.767 121.767 120.878 0.889 RESID 98 (D): HA 4.552 4.552 4.562 -0.010 RESID 98 (D): C 177.274 177.274 178.120 -0.846 RESID 98 (D): CA 56.143 56.143 56.152 -0.009 RESID 98 (D): CB 40.952 40.952 41.304 -0.352 RESID 98 (D): H 8.084 8.084 7.977 0.107 RESID 99 (L): N 120.708 120.708 121.323 -0.615 RESID 99 (L): HA 4.172 4.172 4.034 0.138 RESID 99 (L): C 177.628 177.628 177.663 -0.035 RESID 99 (L): CA 57.048 57.048 57.974 -0.926 RESID 99 (L): CB 42.017 42.017 42.050 -0.033 RESID 99 (L): H 7.976 7.976 7.779 0.197 RESID 100 (N): N 117.979 117.979 118.472 -0.493 RESID 100 (N): HA 4.597 4.597 4.369 0.228 RESID 100 (N): C 176.322 176.322 176.417 -0.095 RESID 100 (N): CA 54.742 54.742 55.735 -0.993 RESID 100 (N): CB 38.248 38.248 37.378 0.870 RESID 100 (N): H 8.403 8.403 8.146 0.257 RESID 101 (N): N 119.113 119.113 118.174 0.939 RESID 101 (N): HA 4.631 4.631 4.544 0.087 RESID 101 (N): C 175.721 175.721 177.625 -1.904 RESID 101 (N): CA 54.642 54.642 55.731 -1.089 RESID 101 (N): CB 38.481 38.481 37.836 0.645 RESID 101 (N): H 8.213 8.213 7.785 0.428 RESID 102 (Q): N 120.008 120.008 120.168 -0.160 RESID 102 (Q): HA 4.225 4.225 4.068 0.157 RESID 102 (Q): C 176.870 176.870 177.734 -0.864 RESID 102 (Q): CA 57.481 57.481 58.301 -0.820 RESID 102 (Q): CB 29.399 29.399 28.189 1.210 RESID 102 (Q): H 8.163 8.163 7.756 0.407 RESID 103 (L): N 121.333 121.333 117.879 3.454 RESID 103 (L): HA 4.209 4.209 4.335 -0.126 RESID 103 (L): C 177.379 177.379 177.564 -0.185 RESID 103 (L): CA 56.212 56.212 55.258 0.954 RESID 103 (L): CB 42.200 42.200 41.375 0.825 RESID 103 (L): H 8.287 8.287 7.786 0.501 RESID 104 (A): N 122.897 122.897 122.530 0.367 RESID 104 (A): HA 4.251 4.251 4.350 -0.099 RESID 104 (A): C 177.573 177.573 178.157 -0.584 RESID 104 (A): CA 53.281 53.281 52.945 0.336 RESID 104 (A): CB 18.990 18.990 19.934 -0.944 RESID 104 (A): H 7.949 7.949 7.876 0.073 RESID 105 (E): N 117.921 117.921 118.933 -1.012 RESID 105 (E): HA 4.278 4.278 4.139 0.139 RESID 105 (E): C 175.855 175.855 175.956 -0.101 RESID 105 (E): CA 56.654 56.654 57.130 -0.476 RESID 105 (E): CB 30.095 30.095 30.149 -0.055 RESID 105 (E): H 7.961 7.961 7.727 0.234 RESID 106 (L): N 121.805 121.805 120.887 0.918 RESID 106 (L): HA 4.345 4.345 4.038 0.307 RESID 106 (L): C 176.249 176.249 176.444 -0.195 RESID 106 (L): CA 55.314 55.314 56.247 -0.933 RESID 106 (L): CB 42.585 42.585 42.468 0.117 RESID 106 (L): H 7.919 7.919 8.176 -0.257 N HA C CA CB H RESID 14 (L): -0.607 0.011 0.165 -0.246 0.326 -0.038 RESID 15 (V): 3.901 0.125 ----- -1.735 -0.152 0.284 RESID 16 (P): ----- 0.002 -1.513 -0.531 -0.140 ----- RESID 17 (R): 1.269 0.111 -1.521 -0.453 0.294 0.078 RESID 18 (G): 3.600 ----- -0.570 0.341 ----- 0.363 RESID 19 (S): 0.197 0.265 -0.448 0.798 1.210 0.091 RESID 20 (H): -1.205 0.363 -1.269 -2.376 -0.450 -0.558 RESID 21 (M): 4.305 0.222 -2.483 -1.168 1.985 -0.142 RESID 22 (A): 2.438 0.214 -2.079 -1.446 0.925 0.045 RESID 23 (S): -0.142 0.232 -1.466 -2.059 1.407 0.423 RESID 24 (K): 0.700 0.105 -1.732 -0.700 0.470 0.575 RESID 25 (R): 0.576 -0.085 -1.498 -0.276 -0.605 0.625 RESID 26 (D): 1.135 -0.008 -1.009 -0.811 0.109 0.080 RESID 27 (K): 0.154 -0.102 -1.323 0.010 0.084 0.190 RESID 28 (I): 0.040 -0.085 -0.658 0.266 -0.003 0.459 RESID 29 (A): -1.409 0.464 0.698 -0.409 -0.040 0.373 RESID 30 (D): 1.033 0.090 -0.944 0.748 1.919 -0.015 RESID 31 (I): -0.829 -0.112 -0.558 0.907 -0.681 0.789 RESID 32 (Q): -1.069 0.058 0.616 0.332 0.827 0.034 RESID 33 (E): 1.803 0.454 -0.287 0.416 -0.001 0.592 RESID 34 (A): 1.418 -0.025 -0.134 0.647 0.293 0.937 RESID 35 (L): 1.560 -0.039 -1.355 0.554 0.640 1.038 RESID 36 (A): -4.906 0.254 -1.146 -1.377 0.644 -0.389 RESID 37 (H): -0.796 0.187 0.006 0.743 1.446 -0.558 RESID 38 (A): -2.876 -0.171 0.922 1.965 -1.527 0.139 RESID 39 (D): -3.057 0.394 -0.810 -1.576 0.080 0.490 RESID 40 (A): 8.476 0.244 -1.260 -0.135 0.618 -0.356 RESID 41 (N): -2.999 0.139 -0.263 -1.552 -1.683 -0.622 RESID 42 (A): -1.035 -0.109 -1.654 0.120 0.411 -0.220 RESID 43 (D): -2.567 0.220 1.386 -1.415 -0.536 -0.490 RESID 44 (Q): 2.730 -0.262 0.139 1.593 -1.246 1.306 RESID 45 (H): -0.223 -0.202 -1.851 -0.535 -1.080 0.638 RESID 46 (L): -1.899 0.701 -0.870 -1.008 1.242 1.288 RESID 47 (D): 3.736 -0.012 -1.337 0.720 -1.226 1.019 RESID 48 (F): -4.462 -0.028 -0.551 -0.120 -0.628 -0.955 RESID 49 (D): -1.231 0.114 0.365 0.201 -0.032 0.008 RESID 50 (E): -0.669 0.032 0.789 0.099 0.375 0.384 RESID 51 (W): -0.259 -0.053 -3.177 -0.875 0.992 -0.084 RESID 52 (R): -1.703 -0.063 -1.366 -0.119 0.008 0.671 RESID 53 (Q): -0.325 0.020 -0.457 0.172 -0.282 0.106 RESID 54 (E): -2.181 0.083 -0.967 -0.277 -0.149 -0.526 RESID 55 (L): -0.629 -0.126 0.414 1.053 -0.662 0.031 RESID 56 (K): 0.665 0.058 2.385 -0.515 -1.175 1.136 RESID 57 (C): 5.218 0.021 -0.248 1.401 -1.469 0.091 RESID 58 (R): -3.259 0.037 -1.209 0.633 2.202 -0.420 RESID 59 (G): 0.434 ----- -0.326 0.511 ----- 0.008 RESID 60 (H): -0.230 -0.420 -0.510 2.663 1.111 -0.084 RESID 61 (A): 0.475 0.118 0.072 -0.177 -0.496 0.741 RESID 62 (D): 3.213 -0.134 0.014 1.598 -0.398 0.119 RESID 63 (A): -2.122 -0.044 0.499 0.856 -0.074 0.943 RESID 64 (D): -1.833 0.198 -1.273 -0.169 0.962 -1.658 RESID 65 (I): 0.650 -0.420 1.805 3.179 0.162 0.407 RESID 66 (E): -2.636 0.118 -0.997 -0.551 0.876 0.113 RESID 67 (A): -0.094 0.042 0.702 0.512 0.604 0.432 RESID 68 (V): -1.351 0.018 -1.932 0.230 0.507 0.671 RESID 69 (F): -1.769 -0.821 -0.871 1.548 0.925 -1.314 RESID 70 (A): -5.154 0.131 -0.529 -0.651 0.454 -0.257 RESID 71 (K): -0.790 -0.108 -0.323 0.667 0.520 -0.222 RESID 72 (Y): -1.273 -0.082 -0.604 1.291 0.629 -0.861 RESID 73 (D): -0.147 0.113 0.607 -2.544 -1.365 -0.335 RESID 74 (V): -2.474 -0.181 0.523 0.622 -0.391 -0.611 RESID 75 (D): -2.370 -0.091 0.392 -0.796 -1.347 -0.118 RESID 76 (G): -0.112 ----- -1.007 1.555 ----- -0.898 RESID 77 (D): 1.222 0.030 -1.516 -1.000 -0.388 -0.195 RESID 78 (R): -0.521 -0.253 0.797 -1.326 -4.567 1.949 RESID 79 (V): 2.171 0.040 -0.674 -0.546 2.406 0.330 RESID 80 (L): -2.950 0.761 1.650 -1.402 -1.765 0.519 RESID 81 (D): 6.395 -0.221 -2.070 0.011 -1.555 1.360 RESID 82 (A): 0.471 -0.040 0.115 1.311 -0.242 0.022 RESID 83 (E): 0.866 0.006 0.554 0.556 0.064 -0.743 RESID 84 (E): 4.614 -0.065 1.186 1.377 0.568 0.999 RESID 85 (Q): -3.530 -0.370 -0.661 0.940 1.722 1.153 RESID 86 (M): 1.091 0.036 0.115 -0.957 0.023 0.249 RESID 87 (K): 0.865 0.029 -0.891 -0.112 -0.110 0.311 RESID 88 (M): 1.890 -0.995 -1.476 0.450 0.828 0.210 RESID 89 (A): -0.906 -0.115 0.490 0.218 0.239 0.599 RESID 90 (H): -3.277 0.187 -0.352 -1.614 -1.420 -0.461 RESID 91 (D): 2.163 0.072 -0.014 -0.081 -0.507 -0.043 RESID 92 (L): 0.023 0.033 -1.439 -0.311 -0.490 0.113 RESID 93 (E): -0.789 -0.040 -0.864 -0.679 -0.194 -1.021 RESID 94 (G): -0.585 ----- -0.553 0.336 ----- -0.021 RESID 95 (Q): -0.633 0.243 -0.520 -1.006 0.674 -0.146 RESID 96 (K): 1.418 -0.055 -1.861 -0.290 0.227 0.600 RESID 97 (S): 1.295 0.070 -1.276 -0.567 0.350 0.433 RESID 98 (D): 0.889 -0.010 -0.846 -0.009 -0.352 0.107 RESID 99 (L): -0.615 0.138 -0.035 -0.926 -0.033 0.197 RESID 100 (N): -0.493 0.228 -0.095 -0.993 0.870 0.257 RESID 101 (N): 0.939 0.087 -1.904 -1.089 0.645 0.428 RESID 102 (Q): -0.160 0.157 -0.864 -0.820 1.210 0.407 RESID 103 (L): 3.454 -0.126 -0.185 0.954 0.825 0.501 RESID 104 (A): 0.367 -0.099 -0.584 0.336 -0.944 0.073 RESID 105 (E): -1.012 0.139 -0.101 -0.476 -0.055 0.234 RESID 106 (L): 0.918 0.307 -0.195 -0.933 0.117 -0.257 DATA CS_STAT_INFO N RMS: 2.333 ppm Count: 93 Average Difference: -0.053 +/- 2.345 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 97 Average Difference: -0.045 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 1.105 ppm Count: 93 Average Difference: 0.527 +/- 0.977 ppm DATA CS_STAT_INFO CA RMS: 1.041 ppm Count: 94 Average Difference: 0.062 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 1.021 ppm Count: 89 Average Difference: -0.063 +/- 1.025 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 93 Average Difference: -0.155 +/- 0.602 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.607 110.607 109.638 0.969 RESID 13 (G): C 173.208 173.208 175.016 -1.808 RESID 13 (G): CA 45.298 45.298 45.103 0.195 RESID 13 (G): H 8.394 8.394 8.069 0.325 RESID 14 (L): N 121.598 121.598 119.953 1.645 RESID 14 (L): HA 4.348 4.348 4.243 0.105 RESID 14 (L): C 176.527 176.527 177.177 -0.650 RESID 14 (L): CA 55.160 55.160 56.118 -0.958 RESID 14 (L): CB 42.475 42.475 42.267 0.208 RESID 14 (L): H 8.063 8.063 7.820 0.243 RESID 15 (V): N 122.437 122.437 120.900 1.537 RESID 15 (V): HA 4.384 4.384 4.074 0.310 RESID 15 (V): CA 59.846 59.846 61.429 -1.583 RESID 15 (V): CB 32.591 32.591 32.074 0.517 RESID 15 (V): H 8.103 8.103 7.711 0.392 RESID 16 (P): HA 4.395 4.395 4.486 -0.091 RESID 16 (P): C 176.519 176.519 177.732 -1.213 RESID 16 (P): CA 63.302 63.302 64.321 -1.019 RESID 16 (P): CB 32.120 32.120 32.156 -0.036 RESID 17 (R): N 121.818 121.818 120.292 1.526 RESID 17 (R): HA 4.296 4.296 4.237 0.059 RESID 17 (R): C 176.609 176.609 176.871 -0.262 RESID 17 (R): CA 56.689 56.689 56.620 0.069 RESID 17 (R): CB 30.802 30.802 29.956 0.846 RESID 17 (R): H 8.491 8.491 8.011 0.480 RESID 18 (G): N 109.904 109.904 109.564 0.340 RESID 18 (G): C 173.903 173.903 173.543 0.360 RESID 18 (G): CA 45.649 45.649 45.862 -0.213 RESID 18 (G): H 8.526 8.526 8.471 0.055 RESID 19 (S): N 115.606 115.606 117.170 -1.564 RESID 19 (S): HA 4.375 4.375 5.161 -0.786 RESID 19 (S): C 174.629 174.629 174.298 0.331 RESID 19 (S): CA 59.087 59.087 57.548 1.539 RESID 19 (S): CB 63.703 63.703 64.201 -0.498 RESID 19 (S): H 8.143 8.143 8.517 -0.374 RESID 20 (H): N 120.215 120.215 119.993 0.222 RESID 20 (H): HA 4.630 4.630 4.703 -0.073 RESID 20 (H): C 175.272 175.272 176.256 -0.984 RESID 20 (H): CA 56.893 56.893 57.116 -0.223 RESID 20 (H): CB 29.460 29.460 30.290 -0.830 RESID 20 (H): H 8.291 8.291 8.569 -0.278 RESID 21 (M): N 120.799 120.799 121.361 -0.562 RESID 21 (M): HA 4.265 4.265 4.068 0.197 RESID 21 (M): C 175.870 175.870 177.826 -1.956 RESID 21 (M): CA 57.111 57.111 59.325 -2.214 RESID 21 (M): CB 33.032 33.032 32.558 0.474 RESID 21 (M): H 8.246 8.246 8.522 -0.276 RESID 22 (A): N 123.852 123.852 120.618 3.234 RESID 22 (A): HA 4.177 4.177 3.930 0.247 RESID 22 (A): C 177.650 177.650 179.065 -1.415 RESID 22 (A): CA 53.925 53.925 55.618 -1.693 RESID 22 (A): CB 18.800 18.800 17.832 0.968 RESID 22 (A): H 8.336 8.336 8.081 0.255 RESID 23 (S): N 114.231 114.231 113.881 0.350 RESID 23 (S): HA 4.401 4.401 4.027 0.374 RESID 23 (S): C 175.352 175.352 176.804 -1.452 RESID 23 (S): CA 59.401 59.401 61.804 -2.403 RESID 23 (S): CB 63.755 63.755 62.698 1.057 RESID 23 (S): H 8.204 8.204 8.141 0.063 RESID 24 (K): N 123.227 123.227 122.089 1.138 RESID 24 (K): HA 4.122 4.122 3.919 0.203 RESID 24 (K): C 177.114 177.114 178.851 -1.737 RESID 24 (K): CA 58.925 58.925 59.502 -0.577 RESID 24 (K): CB 32.610 32.610 32.189 0.421 RESID 24 (K): H 8.230 8.230 7.520 0.710 RESID 25 (R): N 120.391 120.391 119.632 0.759 RESID 25 (R): HA 3.928 3.928 4.017 -0.089 RESID 25 (R): C 177.079 177.079 178.298 -1.219 RESID 25 (R): CA 59.101 59.101 59.318 -0.217 RESID 25 (R): CB 29.590 29.590 30.215 -0.625 RESID 25 (R): H 8.292 8.292 7.936 0.356 RESID 26 (D): N 120.402 120.402 119.549 0.853 RESID 26 (D): HA 4.473 4.473 4.401 0.072 RESID 26 (D): C 177.245 177.245 178.413 -1.168 RESID 26 (D): CA 56.265 56.265 57.494 -1.229 RESID 26 (D): CB 40.426 40.426 40.815 -0.389 RESID 26 (D): H 8.260 8.260 8.355 -0.095 RESID 27 (K): N 121.884 121.884 119.492 2.392 RESID 27 (K): HA 4.176 4.176 4.012 0.164 RESID 27 (K): C 177.769 177.769 179.050 -1.281 RESID 27 (K): CA 59.566 59.566 60.015 -0.449 RESID 27 (K): CB 32.658 32.658 32.577 0.081 RESID 27 (K): H 8.075 8.075 7.984 0.091 RESID 28 (I): N 118.906 118.906 119.592 -0.686 RESID 28 (I): HA 3.656 3.656 3.689 -0.033 RESID 28 (I): C 176.981 176.981 177.767 -0.786 RESID 28 (I): CA 64.838 64.838 65.178 -0.340 RESID 28 (I): CB 37.761 37.761 37.642 0.119 RESID 28 (I): H 8.029 8.029 7.621 0.408 RESID 29 (A): N 122.140 122.140 121.525 0.615 RESID 29 (A): HA 4.377 4.377 3.960 0.417 RESID 29 (A): C 179.641 179.641 179.479 0.162 RESID 29 (A): CA 54.762 54.762 54.971 -0.209 RESID 29 (A): CB 18.241 18.241 18.067 0.173 RESID 29 (A): H 8.125 8.125 7.879 0.246 RESID 30 (D): N 118.264 118.264 118.453 -0.189 RESID 30 (D): HA 4.416 4.416 4.551 -0.135 RESID 30 (D): C 177.548 177.548 178.246 -0.698 RESID 30 (D): CA 57.411 57.411 56.722 0.689 RESID 30 (D): CB 42.351 42.351 41.486 0.865 RESID 30 (D): H 8.032 8.032 7.861 0.171 RESID 31 (I): N 119.877 119.877 120.782 -0.905 RESID 31 (I): HA 3.492 3.492 3.658 -0.166 RESID 31 (I): C 177.006 177.006 177.466 -0.460 RESID 31 (I): CA 64.957 64.957 64.283 0.674 RESID 31 (I): CB 37.176 37.176 38.171 -0.995 RESID 31 (I): H 8.011 8.011 8.354 -0.343 RESID 32 (Q): N 118.920 118.920 120.311 -1.391 RESID 32 (Q): HA 3.877 3.877 3.920 -0.043 RESID 32 (Q): C 178.977 178.977 177.997 0.980 RESID 32 (Q): CA 60.120 60.120 60.056 0.064 RESID 32 (Q): CB 29.352 29.352 28.606 0.746 RESID 32 (Q): H 8.545 8.545 8.907 -0.362 RESID 33 (E): N 120.014 120.014 119.303 0.711 RESID 33 (E): HA 4.065 4.065 3.998 0.067 RESID 33 (E): C 178.491 178.491 178.953 -0.462 RESID 33 (E): CA 59.283 59.283 58.966 0.317 RESID 33 (E): CB 29.168 29.168 29.263 -0.095 RESID 33 (E): H 8.081 8.081 7.752 0.329 RESID 34 (A): N 123.236 123.236 122.303 0.933 RESID 34 (A): HA 3.930 3.930 3.981 -0.051 RESID 34 (A): C 179.129 179.129 178.980 0.149 RESID 34 (A): CA 55.367 55.367 55.111 0.256 RESID 34 (A): CB 18.810 18.810 18.465 0.345 RESID 34 (A): H 8.319 8.319 7.498 0.821 RESID 35 (L): N 117.635 117.635 119.449 -1.814 RESID 35 (L): HA 4.015 4.015 4.016 -0.001 RESID 35 (L): C 177.772 177.772 179.330 -1.558 RESID 35 (L): CA 58.222 58.222 57.364 0.858 RESID 35 (L): CB 42.139 42.139 41.369 0.770 RESID 35 (L): H 8.384 8.384 7.764 0.620 RESID 36 (A): N 117.942 117.942 121.631 -3.689 RESID 36 (A): HA 4.234 4.234 4.000 0.234 RESID 36 (A): C 178.195 178.195 179.818 -1.623 RESID 36 (A): CA 53.510 53.510 54.899 -1.389 RESID 36 (A): CB 18.836 18.836 18.302 0.534 RESID 36 (A): H 7.339 7.339 8.233 -0.894 RESID 37 (H): N 114.226 114.226 116.617 -2.391 RESID 37 (H): HA 4.694 4.694 4.435 0.259 RESID 37 (H): C 174.813 174.813 174.295 0.518 RESID 37 (H): CA 56.789 56.789 56.475 0.314 RESID 37 (H): CB 30.662 30.662 28.930 1.732 RESID 37 (H): H 7.760 7.760 8.454 -0.694 RESID 38 (A): N 119.065 119.065 122.031 -2.966 RESID 38 (A): HA 4.227 4.227 4.266 -0.039 RESID 38 (A): C 177.277 177.277 176.244 1.033 RESID 38 (A): CA 54.329 54.329 52.208 2.121 RESID 38 (A): CB 19.515 19.515 20.831 -1.316 RESID 38 (A): H 8.088 8.088 7.679 0.409 RESID 39 (D): N 116.841 116.841 119.533 -2.692 RESID 39 (D): HA 4.613 4.613 4.234 0.379 RESID 39 (D): C 176.150 176.150 176.708 -0.558 RESID 39 (D): CA 53.718 53.718 55.486 -1.768 RESID 39 (D): CB 38.660 38.660 38.887 -0.227 RESID 39 (D): H 8.227 8.227 7.786 0.441 RESID 40 (A): N 132.040 132.040 122.360 9.680 RESID 40 (A): HA 4.176 4.176 3.882 0.294 RESID 40 (A): C 177.622 177.622 178.753 -1.131 RESID 40 (A): CA 54.476 54.476 54.881 -0.405 RESID 40 (A): CB 19.615 19.615 18.922 0.693 RESID 40 (A): H 8.234 8.234 8.423 -0.189 RESID 41 (N): N 112.590 112.590 114.374 -1.784 RESID 41 (N): HA 4.787 4.787 4.546 0.241 RESID 41 (N): C 174.023 174.023 174.656 -0.633 RESID 41 (N): CA 51.556 51.556 52.465 -0.909 RESID 41 (N): CB 36.952 36.952 37.629 -0.677 RESID 41 (N): H 7.773 7.773 8.083 -0.310 RESID 42 (A): N 120.067 120.067 121.030 -0.963 RESID 42 (A): HA 3.995 3.995 4.038 -0.043 RESID 42 (A): C 175.449 175.449 176.814 -1.365 RESID 42 (A): CA 53.334 53.334 53.081 0.253 RESID 42 (A): CB 17.114 17.114 17.485 -0.371 RESID 42 (A): H 7.826 7.826 7.753 0.073 RESID 43 (D): N 116.878 116.878 117.954 -1.076 RESID 43 (D): HA 4.804 4.804 4.495 0.309 RESID 43 (D): C 178.263 178.263 176.970 1.293 RESID 43 (D): CA 52.957 52.957 53.283 -0.326 RESID 43 (D): CB 41.009 41.009 41.772 -0.763 RESID 43 (D): H 8.054 8.054 8.152 -0.098 RESID 44 (Q): N 116.908 116.908 116.592 0.316 RESID 44 (Q): HA 3.813 3.813 3.953 -0.140 RESID 44 (Q): C 173.903 173.903 173.602 0.301 RESID 44 (Q): CA 58.407 58.407 57.427 0.980 RESID 44 (Q): CB 25.863 25.863 27.966 -2.103 RESID 44 (Q): H 9.812 9.812 8.684 1.128 RESID 45 (H): N 116.093 116.093 113.753 2.340 RESID 45 (H): HA 4.691 4.691 4.858 -0.167 RESID 45 (H): C 172.739 172.739 174.872 -2.133 RESID 45 (H): CA 54.059 54.059 54.229 -0.170 RESID 45 (H): CB 30.756 30.756 31.977 -1.220 RESID 45 (H): H 8.297 8.297 7.991 0.306 RESID 46 (L): N 127.499 127.499 123.142 4.357 RESID 46 (L): HA 5.390 5.390 4.679 0.711 RESID 46 (L): C 175.125 175.125 175.199 -0.074 RESID 46 (L): CA 53.152 53.152 54.435 -1.283 RESID 46 (L): CB 42.793 42.793 43.857 -1.064 RESID 46 (L): H 8.900 8.900 8.298 0.602 RESID 47 (D): N 126.851 126.851 124.735 2.116 RESID 47 (D): HA 5.139 5.139 5.126 0.013 RESID 47 (D): C 175.732 175.732 176.847 -1.115 RESID 47 (D): CA 54.130 54.130 53.105 1.024 RESID 47 (D): CB 41.943 41.943 43.042 -1.099 RESID 47 (D): H 9.149 9.149 8.454 0.695 RESID 48 (F): N 119.637 119.637 124.122 -4.485 RESID 48 (F): HA 3.546 3.546 3.427 0.119 RESID 48 (F): C 175.740 175.740 176.092 -0.352 RESID 48 (F): CA 62.782 62.782 62.191 0.591 RESID 48 (F): CB 38.672 38.672 39.070 -0.398 RESID 48 (F): H 8.240 8.240 9.125 -0.885 RESID 49 (D): N 117.321 117.321 115.785 1.536 RESID 49 (D): HA 4.256 4.256 4.107 0.149 RESID 49 (D): C 178.782 178.782 178.361 0.421 RESID 49 (D): CA 58.069 58.069 57.452 0.617 RESID 49 (D): CB 40.422 40.422 39.785 0.637 RESID 49 (D): H 8.548 8.548 8.857 -0.309 RESID 50 (E): N 120.846 120.846 120.969 -0.123 RESID 50 (E): HA 4.024 4.024 3.973 0.051 RESID 50 (E): C 179.413 179.413 178.385 1.028 RESID 50 (E): CA 59.225 59.225 59.056 0.169 RESID 50 (E): CB 29.976 29.976 29.836 0.140 RESID 50 (E): H 8.148 8.148 7.819 0.329 RESID 51 (W): N 121.220 121.220 119.964 1.256 RESID 51 (W): HA 4.102 4.102 4.357 -0.255 RESID 51 (W): C 174.989 174.989 178.407 -3.418 RESID 51 (W): CA 59.697 59.697 59.823 -0.126 RESID 51 (W): CB 30.331 30.331 29.425 0.906 RESID 51 (W): H 8.102 8.102 7.719 0.383 RESID 52 (R): N 117.403 117.403 121.109 -3.706 RESID 52 (R): HA 3.472 3.472 3.658 -0.186 RESID 52 (R): C 177.176 177.176 178.050 -0.874 RESID 52 (R): CA 59.421 59.421 59.372 0.049 RESID 52 (R): CB 29.386 29.386 29.994 -0.608 RESID 52 (R): H 8.829 8.829 7.970 0.860 RESID 53 (Q): N 116.854 116.854 118.409 -1.555 RESID 53 (Q): HA 3.928 3.928 3.970 -0.042 RESID 53 (Q): C 177.910 177.910 178.076 -0.166 RESID 53 (Q): CA 59.160 59.160 58.942 0.218 RESID 53 (Q): CB 28.214 28.214 28.639 -0.424 RESID 53 (Q): H 8.102 8.102 8.201 -0.099 RESID 54 (E): N 118.214 118.214 120.024 -1.810 RESID 54 (E): HA 4.035 4.035 3.954 0.081 RESID 54 (E): C 177.416 177.416 178.536 -1.120 RESID 54 (E): CA 58.554 58.554 58.965 -0.411 RESID 54 (E): CB 29.089 29.089 29.070 0.019 RESID 54 (E): H 7.335 7.335 7.623 -0.288 RESID 55 (L): N 117.158 117.158 119.288 -2.130 RESID 55 (L): HA 3.719 3.719 3.796 -0.077 RESID 55 (L): C 179.531 179.531 178.839 0.692 RESID 55 (L): CA 58.197 58.197 56.782 1.415 RESID 55 (L): CB 40.950 40.950 41.399 -0.449 RESID 55 (L): H 7.808 7.808 7.374 0.434 RESID 56 (K): N 122.361 122.361 120.934 1.427 RESID 56 (K): HA 4.152 4.152 4.121 0.031 RESID 56 (K): C 180.894 180.894 178.599 2.295 RESID 56 (K): CA 59.120 59.120 59.266 -0.145 RESID 56 (K): CB 30.939 30.939 32.312 -1.373 RESID 56 (K): H 9.053 9.053 7.673 1.380 RESID 57 (C): N 119.075 119.075 114.310 4.765 RESID 57 (C): HA 4.272 4.272 4.320 -0.048 RESID 57 (C): C 175.341 175.341 176.058 -0.717 RESID 57 (C): CA 62.333 62.333 60.277 2.056 RESID 57 (C): CB 26.138 26.138 26.506 -0.368 RESID 57 (C): H 7.613 7.613 7.672 -0.059 RESID 58 (R): N 117.365 117.365 120.199 -2.834 RESID 58 (R): HA 4.284 4.284 4.325 -0.041 RESID 58 (R): C 175.407 175.407 176.878 -1.471 RESID 58 (R): CA 56.137 56.137 54.615 1.522 RESID 58 (R): CB 31.128 31.128 28.261 2.867 RESID 58 (R): H 7.015 7.015 7.309 -0.294 RESID 59 (G): N 106.720 106.720 106.937 -0.217 RESID 59 (G): C 174.308 174.308 174.458 -0.150 RESID 59 (G): CA 45.858 45.858 45.591 0.267 RESID 59 (G): H 7.709 7.709 7.738 -0.029 RESID 60 (H): N 119.631 119.631 119.317 0.314 RESID 60 (H): HA 4.358 4.358 4.829 -0.471 RESID 60 (H): C 173.943 173.943 174.381 -0.438 RESID 60 (H): CA 56.935 56.935 54.376 2.559 RESID 60 (H): CB 31.979 31.979 30.824 1.155 RESID 60 (H): H 7.755 7.755 7.732 0.023 RESID 61 (A): N 124.465 124.465 123.584 0.881 RESID 61 (A): HA 4.401 4.401 4.398 0.003 RESID 61 (A): C 178.070 178.070 177.631 0.439 RESID 61 (A): CA 51.535 51.535 51.454 0.081 RESID 61 (A): CB 19.539 19.539 19.939 -0.400 RESID 61 (A): H 9.006 9.006 8.602 0.404 RESID 62 (D): N 122.759 122.759 119.237 3.522 RESID 62 (D): HA 4.352 4.352 4.436 -0.084 RESID 62 (D): C 177.766 177.766 178.029 -0.263 RESID 62 (D): CA 58.374 58.374 57.034 1.340 RESID 62 (D): CB 40.571 40.571 41.072 -0.500 RESID 62 (D): H 8.821 8.821 8.741 0.080 RESID 63 (A): N 119.694 119.694 121.382 -1.688 RESID 63 (A): HA 4.210 4.210 4.317 -0.107 RESID 63 (A): C 179.880 179.880 178.563 1.317 RESID 63 (A): CA 55.418 55.418 54.525 0.893 RESID 63 (A): CB 18.429 18.429 18.354 0.075 RESID 63 (A): H 8.954 8.954 8.077 0.877 RESID 64 (D): N 117.916 117.916 119.026 -1.110 RESID 64 (D): HA 4.653 4.653 4.455 0.198 RESID 64 (D): C 176.980 176.980 178.552 -1.572 RESID 64 (D): CA 57.036 57.036 57.036 0.000 RESID 64 (D): CB 41.202 41.202 40.215 0.987 RESID 64 (D): H 7.099 7.099 8.635 -1.536 RESID 65 (I): N 120.397 120.397 114.962 5.435 RESID 65 (I): HA 3.586 3.586 4.140 -0.554 RESID 65 (I): C 178.703 178.703 177.596 1.107 RESID 65 (I): CA 66.401 66.401 64.210 2.191 RESID 65 (I): CB 38.499 38.499 37.889 0.610 RESID 65 (I): H 8.080 8.080 7.511 0.569 RESID 66 (E): N 117.963 117.963 121.289 -3.326 RESID 66 (E): HA 4.387 4.387 4.314 0.073 RESID 66 (E): C 177.375 177.375 178.363 -0.988 RESID 66 (E): CA 59.366 59.366 59.887 -0.521 RESID 66 (E): CB 30.049 30.049 29.535 0.514 RESID 66 (E): H 8.165 8.165 7.943 0.222 RESID 67 (A): N 120.960 120.960 121.328 -0.368 RESID 67 (A): HA 4.236 4.236 4.197 0.039 RESID 67 (A): C 180.744 180.744 180.208 0.536 RESID 67 (A): CA 55.636 55.636 54.994 0.642 RESID 67 (A): CB 18.831 18.831 18.368 0.463 RESID 67 (A): H 8.077 8.077 7.646 0.431 RESID 68 (V): N 117.138 117.138 118.074 -0.936 RESID 68 (V): HA 3.888 3.888 3.692 0.196 RESID 68 (V): C 175.871 175.871 177.306 -1.435 RESID 68 (V): CA 66.475 66.475 65.892 0.583 RESID 68 (V): CB 32.470 32.470 31.762 0.708 RESID 68 (V): H 8.372 8.372 7.496 0.876 RESID 69 (F): N 118.918 118.918 120.558 -1.640 RESID 69 (F): HA 3.349 3.349 3.994 -0.645 RESID 69 (F): C 176.386 176.386 176.962 -0.576 RESID 69 (F): CA 62.485 62.485 60.822 1.663 RESID 69 (F): CB 40.002 40.002 39.107 0.895 RESID 69 (F): H 7.302 7.302 8.424 -1.122 RESID 70 (A): N 116.542 116.542 121.243 -4.701 RESID 70 (A): HA 4.118 4.118 3.898 0.220 RESID 70 (A): C 179.117 179.117 179.476 -0.359 RESID 70 (A): CA 54.509 54.509 55.053 -0.544 RESID 70 (A): CB 18.233 18.233 17.693 0.540 RESID 70 (A): H 8.567 8.567 8.703 -0.136 RESID 71 (K): N 116.072 116.072 118.301 -2.229 RESID 71 (K): HA 3.768 3.768 3.829 -0.061 RESID 71 (K): C 176.435 176.435 176.934 -0.499 RESID 71 (K): CA 58.544 58.544 58.241 0.303 RESID 71 (K): CB 32.317 32.317 31.945 0.372 RESID 71 (K): H 7.352 7.352 7.715 -0.363 RESID 72 (Y): N 113.508 113.508 113.586 -0.078 RESID 72 (Y): HA 4.243 4.243 4.427 -0.184 RESID 72 (Y): C 174.345 174.345 175.683 -1.338 RESID 72 (Y): CA 59.557 59.557 56.577 2.980 RESID 72 (Y): CB 39.485 39.485 38.560 0.925 RESID 72 (Y): H 6.797 6.797 7.458 -0.661 RESID 73 (D): N 121.763 121.763 122.189 -0.426 RESID 73 (D): HA 4.600 4.600 4.748 -0.148 RESID 73 (D): C 177.003 177.003 176.838 0.165 RESID 73 (D): CA 52.501 52.501 51.760 0.741 RESID 73 (D): CB 39.143 39.143 38.912 0.231 RESID 73 (D): H 7.467 7.467 8.270 -0.803 RESID 74 (V): N 123.097 123.097 121.984 1.113 RESID 74 (V): HA 3.694 3.694 3.643 0.051 RESID 74 (V): C 177.063 177.063 176.752 0.311 RESID 74 (V): CA 65.443 65.443 65.730 -0.287 RESID 74 (V): CB 31.830 31.830 31.908 -0.078 RESID 74 (V): H 7.806 7.806 7.387 0.419 RESID 75 (D): N 115.890 115.890 116.932 -1.042 RESID 75 (D): HA 4.591 4.591 4.463 0.128 RESID 75 (D): C 177.265 177.265 177.354 -0.089 RESID 75 (D): CA 52.888 52.888 54.106 -1.218 RESID 75 (D): CB 39.712 39.712 40.342 -0.629 RESID 75 (D): H 7.994 7.994 8.054 -0.060 RESID 76 (G): N 108.483 108.483 108.412 0.071 RESID 76 (G): C 174.058 174.058 175.085 -1.027 RESID 76 (G): CA 47.482 47.482 45.951 1.531 RESID 76 (G): H 7.494 7.494 7.874 -0.380 RESID 77 (D): N 120.352 120.352 120.189 0.163 RESID 77 (D): HA 4.482 4.482 4.667 -0.185 RESID 77 (D): C 175.620 175.620 176.819 -1.199 RESID 77 (D): CA 53.702 53.702 54.098 -0.396 RESID 77 (D): CB 40.157 40.157 41.488 -1.331 RESID 77 (D): H 8.169 8.169 8.907 -0.738 RESID 78 (R): N 115.656 115.656 118.336 -2.680 RESID 78 (R): HA 3.867 3.867 4.136 -0.269 RESID 78 (R): C 174.695 174.695 174.615 0.080 RESID 78 (R): CA 55.788 55.788 57.230 -1.442 RESID 78 (R): CB 25.034 25.034 29.006 -3.972 RESID 78 (R): H 10.455 10.455 8.946 1.509 RESID 79 (V): N 118.797 118.797 112.387 6.410 RESID 79 (V): HA 4.678 4.678 4.484 0.194 RESID 79 (V): C 174.286 174.286 174.351 -0.065 RESID 79 (V): CA 61.194 61.194 60.384 0.810 RESID 79 (V): CB 36.221 36.221 34.160 2.061 RESID 79 (V): H 8.031 8.031 7.604 0.427 RESID 80 (L): N 126.993 126.993 122.787 4.206 RESID 80 (L): HA 5.448 5.448 4.862 0.586 RESID 80 (L): C 176.805 176.805 175.528 1.277 RESID 80 (L): CA 52.343 52.343 53.545 -1.202 RESID 80 (L): CB 42.241 42.241 43.419 -1.178 RESID 80 (L): H 9.281 9.281 8.270 1.011 RESID 81 (D): N 130.050 130.050 122.602 7.448 RESID 81 (D): HA 4.399 4.399 4.247 0.152 RESID 81 (D): C 174.998 174.998 177.147 -2.149 RESID 81 (D): CA 52.548 52.548 51.780 0.768 RESID 81 (D): CB 40.266 40.266 41.704 -1.438 RESID 81 (D): H 9.641 9.641 8.028 1.613 RESID 82 (A): N 120.186 120.186 120.271 -0.085 RESID 82 (A): HA 3.877 3.877 3.810 0.067 RESID 82 (A): C 179.744 179.744 179.744 0.000 RESID 82 (A): CA 56.312 56.312 55.140 1.172 RESID 82 (A): CB 18.493 18.493 18.661 -0.168 RESID 82 (A): H 8.685 8.685 8.306 0.379 RESID 83 (E): N 119.451 119.451 118.347 1.104 RESID 83 (E): HA 4.057 4.057 4.020 0.037 RESID 83 (E): C 179.015 179.015 178.500 0.515 RESID 83 (E): CA 59.688 59.688 59.410 0.278 RESID 83 (E): CB 29.435 29.435 29.446 -0.011 RESID 83 (E): H 8.059 8.059 8.721 -0.662 RESID 84 (E): N 122.603 122.603 118.217 4.386 RESID 84 (E): HA 4.195 4.195 4.195 -0.000 RESID 84 (E): C 179.925 179.925 178.855 1.070 RESID 84 (E): CA 59.125 59.125 57.890 1.235 RESID 84 (E): CB 30.051 30.051 29.838 0.213 RESID 84 (E): H 8.833 8.833 7.709 1.124 RESID 85 (Q): N 116.738 116.738 120.103 -3.365 RESID 85 (Q): HA 3.646 3.646 3.965 -0.319 RESID 85 (Q): C 177.177 177.177 177.775 -0.598 RESID 85 (Q): CA 59.672 59.672 58.625 1.047 RESID 85 (Q): CB 30.205 30.205 28.365 1.840 RESID 85 (Q): H 8.661 8.661 8.429 0.232 RESID 86 (M): N 119.303 119.303 117.292 2.011 RESID 86 (M): HA 4.121 4.121 4.051 0.070 RESID 86 (M): C 178.198 178.198 178.047 0.151 RESID 86 (M): CA 58.602 58.602 59.256 -0.654 RESID 86 (M): CB 32.195 32.195 31.890 0.305 RESID 86 (M): H 7.863 7.863 7.575 0.288 RESID 87 (K): N 120.999 120.999 119.500 1.499 RESID 87 (K): HA 4.080 4.080 3.948 0.132 RESID 87 (K): C 178.301 178.301 178.698 -0.397 RESID 87 (K): CA 59.559 59.559 59.812 -0.253 RESID 87 (K): CB 32.134 32.134 32.112 0.022 RESID 87 (K): H 7.971 7.971 8.369 -0.398 RESID 88 (M): N 120.163 120.163 118.812 1.351 RESID 88 (M): HA 3.152 3.152 4.025 -0.873 RESID 88 (M): C 176.828 176.828 177.675 -0.847 RESID 88 (M): CA 59.516 59.516 58.763 0.753 RESID 88 (M): CB 33.035 33.035 32.154 0.881 RESID 88 (M): H 7.725 7.725 7.312 0.413 RESID 89 (A): N 120.452 120.452 120.957 -0.505 RESID 89 (A): HA 3.816 3.816 3.853 -0.037 RESID 89 (A): C 179.877 179.877 179.162 0.715 RESID 89 (A): CA 55.585 55.585 55.466 0.119 RESID 89 (A): CB 17.914 17.914 17.887 0.027 RESID 89 (A): H 8.520 8.520 8.385 0.135 RESID 90 (H): N 115.747 115.747 118.666 -2.919 RESID 90 (H): HA 4.399 4.399 4.226 0.173 RESID 90 (H): C 177.237 177.237 177.366 -0.129 RESID 90 (H): CA 58.572 58.572 60.243 -1.671 RESID 90 (H): CB 28.553 28.553 30.016 -1.463 RESID 90 (H): H 8.152 8.152 8.603 -0.451 RESID 91 (D): N 122.050 122.050 120.064 1.986 RESID 91 (D): HA 4.505 4.505 4.374 0.131 RESID 91 (D): C 178.749 178.749 178.640 0.109 RESID 91 (D): CA 57.189 57.189 57.105 0.084 RESID 91 (D): CB 40.544 40.544 40.704 -0.160 RESID 91 (D): H 8.333 8.333 8.134 0.199 RESID 92 (L): N 119.993 119.993 121.667 -1.674 RESID 92 (L): HA 4.008 4.008 4.011 -0.003 RESID 92 (L): C 177.901 177.901 178.103 -0.202 RESID 92 (L): CA 57.871 57.871 58.226 -0.355 RESID 92 (L): CB 41.528 41.528 42.022 -0.494 RESID 92 (L): H 8.593 8.593 8.534 0.059 RESID 93 (E): N 118.549 118.549 118.713 -0.164 RESID 93 (E): HA 3.991 3.991 3.970 0.021 RESID 93 (E): C 178.558 178.558 179.054 -0.496 RESID 93 (E): CA 58.924 58.924 59.441 -0.517 RESID 93 (E): CB 29.191 29.191 29.434 -0.243 RESID 93 (E): H 7.818 7.818 8.347 -0.529 RESID 94 (G): N 106.996 106.996 106.623 0.373 RESID 94 (G): C 175.242 175.242 175.856 -0.614 RESID 94 (G): CA 46.744 46.744 46.112 0.632 RESID 94 (G): H 7.838 7.838 7.632 0.206 RESID 95 (Q): N 120.723 120.723 122.680 -1.957 RESID 95 (Q): HA 4.228 4.228 4.154 0.074 RESID 95 (Q): C 177.468 177.468 177.961 -0.493 RESID 95 (Q): CA 57.927 57.927 58.875 -0.948 RESID 95 (Q): CB 29.300 29.300 28.664 0.636 RESID 95 (Q): H 8.022 8.022 8.190 -0.168 RESID 96 (K): N 120.649 120.649 119.542 1.107 RESID 96 (K): HA 3.966 3.966 3.977 -0.011 RESID 96 (K): C 177.012 177.012 179.007 -1.995 RESID 96 (K): CA 59.145 59.145 59.697 -0.552 RESID 96 (K): CB 32.530 32.530 32.281 0.249 RESID 96 (K): H 8.360 8.360 7.699 0.661 RESID 97 (S): N 114.589 114.589 115.481 -0.892 RESID 97 (S): HA 4.323 4.323 4.126 0.197 RESID 97 (S): C 175.141 175.141 176.684 -1.543 RESID 97 (S): CA 60.369 60.369 62.423 -2.054 RESID 97 (S): CB 63.300 63.300 62.737 0.563 RESID 97 (S): H 8.189 8.189 7.749 0.440 RESID 98 (D): N 121.767 121.767 122.396 -0.629 RESID 98 (D): HA 4.552 4.552 4.414 0.138 RESID 98 (D): C 177.274 177.274 178.572 -1.298 RESID 98 (D): CA 56.143 56.143 57.278 -1.135 RESID 98 (D): CB 40.952 40.952 40.575 0.377 RESID 98 (D): H 8.084 8.084 7.887 0.197 RESID 99 (L): N 120.708 120.708 119.674 1.034 RESID 99 (L): HA 4.172 4.172 3.971 0.201 RESID 99 (L): C 177.628 177.628 178.726 -1.098 RESID 99 (L): CA 57.048 57.048 57.645 -0.598 RESID 99 (L): CB 42.017 42.017 41.868 0.149 RESID 99 (L): H 7.976 7.976 7.913 0.063 RESID 100 (N): N 117.979 117.979 117.692 0.287 RESID 100 (N): HA 4.597 4.597 4.279 0.318 RESID 100 (N): C 176.322 176.322 176.658 -0.336 RESID 100 (N): CA 54.742 54.742 56.413 -1.671 RESID 100 (N): CB 38.248 38.248 38.287 -0.039 RESID 100 (N): H 8.403 8.403 8.362 0.041 RESID 101 (N): N 119.113 119.113 117.640 1.473 RESID 101 (N): HA 4.631 4.631 4.459 0.172 RESID 101 (N): C 175.721 175.721 177.808 -2.087 RESID 101 (N): CA 54.642 54.642 55.733 -1.091 RESID 101 (N): CB 38.481 38.481 39.192 -0.711 RESID 101 (N): H 8.213 8.213 7.839 0.374 RESID 102 (Q): N 120.008 120.008 119.514 0.494 RESID 102 (Q): HA 4.225 4.225 3.985 0.240 RESID 102 (Q): C 176.870 176.870 178.567 -1.697 RESID 102 (Q): CA 57.481 57.481 58.493 -1.012 RESID 102 (Q): CB 29.399 29.399 28.335 1.064 RESID 102 (Q): H 8.163 8.163 7.826 0.337 RESID 103 (L): N 121.333 121.333 118.969 2.364 RESID 103 (L): HA 4.209 4.209 4.213 -0.004 RESID 103 (L): C 177.379 177.379 177.669 -0.290 RESID 103 (L): CA 56.212 56.212 55.677 0.535 RESID 103 (L): CB 42.200 42.200 41.498 0.702 RESID 103 (L): H 8.287 8.287 7.683 0.604 RESID 104 (A): N 122.897 122.897 123.028 -0.131 RESID 104 (A): HA 4.251 4.251 4.042 0.209 RESID 104 (A): C 177.573 177.573 177.928 -0.355 RESID 104 (A): CA 53.281 53.281 54.261 -0.980 RESID 104 (A): CB 18.990 18.990 18.883 0.107 RESID 104 (A): H 7.949 7.949 8.253 -0.304 RESID 105 (E): N 117.921 117.921 120.765 -2.844 RESID 105 (E): HA 4.278 4.278 4.156 0.122 RESID 105 (E): C 175.855 175.855 175.451 0.404 RESID 105 (E): CA 56.654 56.654 56.608 0.046 RESID 105 (E): CB 30.095 30.095 28.194 1.901 RESID 105 (E): H 7.961 7.961 7.953 0.008 RESID 106 (L): N 121.805 121.805 125.539 -3.734 RESID 106 (L): HA 4.345 4.345 4.509 -0.164 RESID 106 (L): C 176.249 176.249 175.389 0.860 RESID 106 (L): CA 55.314 55.314 54.912 0.402 RESID 106 (L): CB 42.585 42.585 42.598 -0.013 RESID 106 (L): H 7.919 7.919 8.024 -0.105 N HA C CA CB H RESID 14 (L): 1.645 0.105 -0.650 -0.958 0.208 0.243 RESID 15 (V): 1.537 0.310 ----- -1.583 0.517 0.392 RESID 16 (P): ----- -0.091 -1.213 -1.019 -0.036 ----- RESID 17 (R): 1.526 0.059 -0.262 0.069 0.846 0.480 RESID 18 (G): 0.340 ----- 0.360 -0.213 ----- 0.055 RESID 19 (S): -1.564 -0.786 0.331 1.539 -0.498 -0.374 RESID 20 (H): 0.222 -0.073 -0.984 -0.223 -0.830 -0.278 RESID 21 (M): -0.562 0.197 -1.956 -2.214 0.474 -0.276 RESID 22 (A): 3.234 0.247 -1.415 -1.693 0.968 0.255 RESID 23 (S): 0.350 0.374 -1.452 -2.403 1.057 0.063 RESID 24 (K): 1.138 0.203 -1.737 -0.577 0.421 0.710 RESID 25 (R): 0.759 -0.089 -1.219 -0.217 -0.625 0.356 RESID 26 (D): 0.853 0.072 -1.168 -1.229 -0.389 -0.095 RESID 27 (K): 2.392 0.164 -1.281 -0.449 0.081 0.091 RESID 28 (I): -0.686 -0.033 -0.786 -0.340 0.119 0.408 RESID 29 (A): 0.615 0.417 0.162 -0.209 0.173 0.246 RESID 30 (D): -0.189 -0.135 -0.698 0.689 0.865 0.171 RESID 31 (I): -0.905 -0.166 -0.460 0.674 -0.995 -0.343 RESID 32 (Q): -1.391 -0.043 0.980 0.064 0.746 -0.362 RESID 33 (E): 0.711 0.067 -0.462 0.317 -0.095 0.329 RESID 34 (A): 0.933 -0.051 0.149 0.256 0.345 0.821 RESID 35 (L): -1.814 -0.001 -1.558 0.858 0.770 0.620 RESID 36 (A): -3.689 0.234 -1.623 -1.389 0.534 -0.894 RESID 37 (H): -2.391 0.259 0.518 0.314 1.732 -0.694 RESID 38 (A): -2.966 -0.039 1.033 2.121 -1.316 0.409 RESID 39 (D): -2.692 0.379 -0.558 -1.768 -0.227 0.441 RESID 40 (A): 9.680 0.294 -1.131 -0.405 0.693 -0.189 RESID 41 (N): -1.784 0.241 -0.633 -0.909 -0.677 -0.310 RESID 42 (A): -0.963 -0.043 -1.365 0.253 -0.371 0.073 RESID 43 (D): -1.076 0.309 1.293 -0.326 -0.763 -0.098 RESID 44 (Q): 0.316 -0.140 0.301 0.980 -2.103 1.128 RESID 45 (H): 2.340 -0.167 -2.133 -0.170 -1.220 0.306 RESID 46 (L): 4.357 0.711 -0.074 -1.283 -1.064 0.602 RESID 47 (D): 2.116 0.013 -1.115 1.024 -1.099 0.695 RESID 48 (F): -4.485 0.119 -0.352 0.591 -0.398 -0.885 RESID 49 (D): 1.536 0.149 0.421 0.617 0.637 -0.309 RESID 50 (E): -0.123 0.051 1.028 0.169 0.140 0.329 RESID 51 (W): 1.256 -0.255 -3.418 -0.126 0.906 0.383 RESID 52 (R): -3.706 -0.186 -0.874 0.049 -0.608 0.860 RESID 53 (Q): -1.555 -0.042 -0.166 0.218 -0.424 -0.099 RESID 54 (E): -1.810 0.081 -1.120 -0.411 0.019 -0.288 RESID 55 (L): -2.130 -0.077 0.692 1.415 -0.449 0.434 RESID 56 (K): 1.427 0.031 2.295 -0.145 -1.373 1.380 RESID 57 (C): 4.765 -0.048 -0.717 2.056 -0.368 -0.059 RESID 58 (R): -2.834 -0.041 -1.471 1.522 2.867 -0.294 RESID 59 (G): -0.217 ----- -0.150 0.267 ----- -0.029 RESID 60 (H): 0.314 -0.471 -0.438 2.559 1.155 0.023 RESID 61 (A): 0.881 0.003 0.439 0.081 -0.400 0.404 RESID 62 (D): 3.522 -0.084 -0.263 1.340 -0.500 0.080 RESID 63 (A): -1.688 -0.107 1.317 0.893 0.075 0.877 RESID 64 (D): -1.110 0.198 -1.572 0.000 0.987 -1.536 RESID 65 (I): 5.435 -0.554 1.107 2.191 0.610 0.569 RESID 66 (E): -3.326 0.073 -0.988 -0.521 0.514 0.222 RESID 67 (A): -0.368 0.039 0.536 0.642 0.463 0.431 RESID 68 (V): -0.936 0.196 -1.435 0.583 0.708 0.876 RESID 69 (F): -1.640 -0.645 -0.576 1.663 0.895 -1.122 RESID 70 (A): -4.701 0.220 -0.359 -0.544 0.540 -0.136 RESID 71 (K): -2.229 -0.061 -0.499 0.303 0.372 -0.363 RESID 72 (Y): -0.078 -0.184 -1.338 2.980 0.925 -0.661 RESID 73 (D): -0.426 -0.148 0.165 0.741 0.231 -0.803 RESID 74 (V): 1.113 0.051 0.311 -0.287 -0.078 0.419 RESID 75 (D): -1.042 0.128 -0.089 -1.218 -0.629 -0.060 RESID 76 (G): 0.071 ----- -1.027 1.531 ----- -0.380 RESID 77 (D): 0.163 -0.185 -1.199 -0.396 -1.331 -0.738 RESID 78 (R): -2.680 -0.269 0.080 -1.442 -3.972 1.509 RESID 79 (V): 6.410 0.194 -0.065 0.810 2.061 0.427 RESID 80 (L): 4.206 0.586 1.277 -1.202 -1.178 1.011 RESID 81 (D): 7.448 0.152 -2.149 0.768 -1.438 1.613 RESID 82 (A): -0.085 0.067 0.000 1.172 -0.168 0.379 RESID 83 (E): 1.104 0.037 0.515 0.278 -0.011 -0.662 RESID 84 (E): 4.386 -0.000 1.070 1.235 0.213 1.124 RESID 85 (Q): -3.365 -0.319 -0.598 1.047 1.840 0.232 RESID 86 (M): 2.011 0.070 0.151 -0.654 0.305 0.288 RESID 87 (K): 1.499 0.132 -0.397 -0.253 0.022 -0.398 RESID 88 (M): 1.351 -0.873 -0.847 0.753 0.881 0.413 RESID 89 (A): -0.505 -0.037 0.715 0.119 0.027 0.135 RESID 90 (H): -2.919 0.173 -0.129 -1.671 -1.463 -0.451 RESID 91 (D): 1.986 0.131 0.109 0.084 -0.160 0.199 RESID 92 (L): -1.674 -0.003 -0.202 -0.355 -0.494 0.059 RESID 93 (E): -0.164 0.021 -0.496 -0.517 -0.243 -0.529 RESID 94 (G): 0.373 ----- -0.614 0.632 ----- 0.206 RESID 95 (Q): -1.957 0.074 -0.493 -0.948 0.636 -0.168 RESID 96 (K): 1.107 -0.011 -1.995 -0.552 0.249 0.661 RESID 97 (S): -0.892 0.197 -1.543 -2.054 0.563 0.440 RESID 98 (D): -0.629 0.138 -1.298 -1.135 0.377 0.197 RESID 99 (L): 1.034 0.201 -1.098 -0.598 0.149 0.063 RESID 100 (N): 0.287 0.318 -0.336 -1.671 -0.039 0.041 RESID 101 (N): 1.473 0.172 -2.087 -1.091 -0.711 0.374 RESID 102 (Q): 0.494 0.240 -1.697 -1.012 1.064 0.337 RESID 103 (L): 2.364 -0.004 -0.290 0.535 0.702 0.604 RESID 104 (A): -0.131 0.209 -0.355 -0.980 0.107 -0.304 RESID 105 (E): -2.844 0.122 0.404 0.046 1.901 0.008 RESID 106 (L): -3.734 -0.164 0.860 0.402 -0.013 -0.105 DATA CS_STAT_INFO N RMS: 2.515 ppm Count: 93 Average Difference: -0.166 +/- 2.524 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 97 Average Difference: -0.044 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 1.079 ppm Count: 93 Average Difference: 0.472 +/- 0.975 ppm DATA CS_STAT_INFO CA RMS: 1.069 ppm Count: 94 Average Difference: -0.003 +/- 1.074 ppm DATA CS_STAT_INFO CB RMS: 0.953 ppm Count: 89 Average Difference: -0.055 +/- 0.956 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 93 Average Difference: -0.135 +/- 0.553 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.607 110.607 107.973 2.634 RESID 13 (G): C 173.208 173.208 174.052 -0.844 RESID 13 (G): CA 45.298 45.298 45.627 -0.329 RESID 13 (G): H 8.394 8.394 9.128 -0.734 RESID 14 (L): N 121.598 121.598 121.872 -0.274 RESID 14 (L): HA 4.348 4.348 4.580 -0.232 RESID 14 (L): C 176.527 176.527 176.082 0.445 RESID 14 (L): CA 55.160 55.160 54.923 0.237 RESID 14 (L): CB 42.475 42.475 42.871 -0.396 RESID 14 (L): H 8.063 8.063 8.315 -0.252 RESID 15 (V): N 122.437 122.437 123.479 -1.042 RESID 15 (V): HA 4.384 4.384 4.060 0.324 RESID 15 (V): CA 59.846 59.846 62.074 -2.228 RESID 15 (V): CB 32.591 32.591 31.383 1.208 RESID 15 (V): H 8.103 8.103 7.852 0.251 RESID 16 (P): HA 4.395 4.395 4.643 -0.248 RESID 16 (P): C 176.519 176.519 176.362 0.157 RESID 16 (P): CA 63.302 63.302 62.406 0.896 RESID 16 (P): CB 32.120 32.120 32.721 -0.601 RESID 17 (R): N 121.818 121.818 119.426 2.392 RESID 17 (R): HA 4.296 4.296 4.261 0.035 RESID 17 (R): C 176.609 176.609 176.909 -0.300 RESID 17 (R): CA 56.689 56.689 56.263 0.426 RESID 17 (R): CB 30.802 30.802 30.147 0.655 RESID 17 (R): H 8.491 8.491 8.439 0.052 RESID 18 (G): N 109.904 109.904 107.530 2.374 RESID 18 (G): C 173.903 173.903 174.360 -0.457 RESID 18 (G): CA 45.649 45.649 44.584 1.065 RESID 18 (G): H 8.526 8.526 7.718 0.808 RESID 19 (S): N 115.606 115.606 117.590 -1.984 RESID 19 (S): HA 4.375 4.375 4.307 0.068 RESID 19 (S): C 174.629 174.629 174.699 -0.070 RESID 19 (S): CA 59.087 59.087 60.472 -1.385 RESID 19 (S): CB 63.703 63.703 63.597 0.106 RESID 19 (S): H 8.143 8.143 8.480 -0.337 RESID 20 (H): N 120.215 120.215 116.254 3.961 RESID 20 (H): HA 4.630 4.630 4.583 0.047 RESID 20 (H): C 175.272 175.272 176.264 -0.992 RESID 20 (H): CA 56.893 56.893 57.084 -0.191 RESID 20 (H): CB 29.460 29.460 29.651 -0.191 RESID 20 (H): H 8.291 8.291 7.957 0.334 RESID 21 (M): N 120.799 120.799 121.205 -0.406 RESID 21 (M): HA 4.265 4.265 4.002 0.263 RESID 21 (M): C 175.870 175.870 176.725 -0.855 RESID 21 (M): CA 57.111 57.111 58.465 -1.353 RESID 21 (M): CB 33.032 33.032 32.333 0.699 RESID 21 (M): H 8.246 8.246 8.367 -0.121 RESID 22 (A): N 123.852 123.852 119.092 4.760 RESID 22 (A): HA 4.177 4.177 4.014 0.163 RESID 22 (A): C 177.650 177.650 179.099 -1.449 RESID 22 (A): CA 53.925 53.925 54.969 -1.044 RESID 22 (A): CB 18.800 18.800 17.627 1.173 RESID 22 (A): H 8.336 8.336 8.512 -0.176 RESID 23 (S): N 114.231 114.231 113.227 1.004 RESID 23 (S): HA 4.401 4.401 4.257 0.144 RESID 23 (S): C 175.352 175.352 176.576 -1.224 RESID 23 (S): CA 59.401 59.401 60.960 -1.559 RESID 23 (S): CB 63.755 63.755 63.081 0.674 RESID 23 (S): H 8.204 8.204 7.713 0.491 RESID 24 (K): N 123.227 123.227 122.496 0.731 RESID 24 (K): HA 4.122 4.122 3.954 0.168 RESID 24 (K): C 177.114 177.114 178.771 -1.657 RESID 24 (K): CA 58.925 58.925 59.395 -0.470 RESID 24 (K): CB 32.610 32.610 32.164 0.445 RESID 24 (K): H 8.230 8.230 7.812 0.418 RESID 25 (R): N 120.391 120.391 117.983 2.408 RESID 25 (R): HA 3.928 3.928 4.048 -0.120 RESID 25 (R): C 177.079 177.079 178.856 -1.777 RESID 25 (R): CA 59.101 59.101 59.051 0.050 RESID 25 (R): CB 29.590 29.590 29.807 -0.217 RESID 25 (R): H 8.292 8.292 7.537 0.755 RESID 26 (D): N 120.402 120.402 118.814 1.588 RESID 26 (D): HA 4.473 4.473 4.456 0.017 RESID 26 (D): C 177.245 177.245 178.189 -0.944 RESID 26 (D): CA 56.265 56.265 56.723 -0.458 RESID 26 (D): CB 40.426 40.426 40.152 0.274 RESID 26 (D): H 8.260 8.260 7.787 0.473 RESID 27 (K): N 121.884 121.884 120.965 0.919 RESID 27 (K): HA 4.176 4.176 4.023 0.153 RESID 27 (K): C 177.769 177.769 178.949 -1.180 RESID 27 (K): CA 59.566 59.566 59.529 0.037 RESID 27 (K): CB 32.658 32.658 32.655 0.003 RESID 27 (K): H 8.075 8.075 7.946 0.129 RESID 28 (I): N 118.906 118.906 115.775 3.131 RESID 28 (I): HA 3.656 3.656 3.771 -0.115 RESID 28 (I): C 176.981 176.981 177.554 -0.573 RESID 28 (I): CA 64.838 64.838 64.624 0.214 RESID 28 (I): CB 37.761 37.761 37.406 0.355 RESID 28 (I): H 8.029 8.029 7.599 0.430 RESID 29 (A): N 122.140 122.140 122.734 -0.594 RESID 29 (A): HA 4.377 4.377 3.957 0.420 RESID 29 (A): C 179.641 179.641 179.320 0.321 RESID 29 (A): CA 54.762 54.762 54.912 -0.150 RESID 29 (A): CB 18.241 18.241 18.155 0.086 RESID 29 (A): H 8.125 8.125 7.853 0.272 RESID 30 (D): N 118.264 118.264 118.533 -0.269 RESID 30 (D): HA 4.416 4.416 4.549 -0.133 RESID 30 (D): C 177.548 177.548 178.168 -0.620 RESID 30 (D): CA 57.411 57.411 56.830 0.581 RESID 30 (D): CB 42.351 42.351 41.008 1.343 RESID 30 (D): H 8.032 8.032 7.599 0.433 RESID 31 (I): N 119.877 119.877 120.899 -1.022 RESID 31 (I): HA 3.492 3.492 3.541 -0.049 RESID 31 (I): C 177.006 177.006 177.715 -0.709 RESID 31 (I): CA 64.957 64.957 64.249 0.708 RESID 31 (I): CB 37.176 37.176 37.964 -0.788 RESID 31 (I): H 8.011 8.011 7.554 0.457 RESID 32 (Q): N 118.920 118.920 119.048 -0.128 RESID 32 (Q): HA 3.877 3.877 3.810 0.067 RESID 32 (Q): C 178.977 178.977 178.011 0.966 RESID 32 (Q): CA 60.120 60.120 59.643 0.477 RESID 32 (Q): CB 29.352 29.352 28.444 0.908 RESID 32 (Q): H 8.545 8.545 8.741 -0.196 RESID 33 (E): N 120.014 120.014 118.408 1.606 RESID 33 (E): HA 4.065 4.065 3.483 0.582 RESID 33 (E): C 178.491 178.491 178.578 -0.087 RESID 33 (E): CA 59.283 59.283 58.772 0.511 RESID 33 (E): CB 29.168 29.168 28.700 0.468 RESID 33 (E): H 8.081 8.081 7.638 0.443 RESID 34 (A): N 123.236 123.236 123.261 -0.025 RESID 34 (A): HA 3.930 3.930 3.930 -0.000 RESID 34 (A): C 179.129 179.129 179.310 -0.181 RESID 34 (A): CA 55.367 55.367 54.776 0.591 RESID 34 (A): CB 18.810 18.810 18.302 0.508 RESID 34 (A): H 8.319 8.319 7.416 0.903 RESID 35 (L): N 117.635 117.635 119.764 -2.129 RESID 35 (L): HA 4.015 4.015 4.025 -0.010 RESID 35 (L): C 177.772 177.772 179.341 -1.569 RESID 35 (L): CA 58.222 58.222 57.217 1.006 RESID 35 (L): CB 42.139 42.139 41.752 0.387 RESID 35 (L): H 8.384 8.384 7.568 0.816 RESID 36 (A): N 117.942 117.942 122.596 -4.654 RESID 36 (A): HA 4.234 4.234 3.917 0.317 RESID 36 (A): C 178.195 178.195 179.233 -1.038 RESID 36 (A): CA 53.510 53.510 54.892 -1.382 RESID 36 (A): CB 18.836 18.836 18.169 0.667 RESID 36 (A): H 7.339 7.339 7.909 -0.570 RESID 37 (H): N 114.226 114.226 114.511 -0.285 RESID 37 (H): HA 4.694 4.694 4.612 0.082 RESID 37 (H): C 174.813 174.813 175.173 -0.360 RESID 37 (H): CA 56.789 56.789 55.637 1.152 RESID 37 (H): CB 30.662 30.662 28.253 2.409 RESID 37 (H): H 7.760 7.760 8.152 -0.392 RESID 38 (A): N 119.065 119.065 121.542 -2.477 RESID 38 (A): HA 4.227 4.227 4.414 -0.187 RESID 38 (A): C 177.277 177.277 176.569 0.708 RESID 38 (A): CA 54.329 54.329 52.161 2.168 RESID 38 (A): CB 19.515 19.515 20.799 -1.284 RESID 38 (A): H 8.088 8.088 8.036 0.052 RESID 39 (D): N 116.841 116.841 120.563 -3.722 RESID 39 (D): HA 4.613 4.613 4.235 0.378 RESID 39 (D): C 176.150 176.150 176.615 -0.465 RESID 39 (D): CA 53.718 53.718 55.232 -1.514 RESID 39 (D): CB 38.660 38.660 38.840 -0.180 RESID 39 (D): H 8.227 8.227 7.741 0.486 RESID 40 (A): N 132.040 132.040 123.489 8.551 RESID 40 (A): HA 4.176 4.176 3.935 0.241 RESID 40 (A): C 177.622 177.622 178.726 -1.104 RESID 40 (A): CA 54.476 54.476 54.694 -0.218 RESID 40 (A): CB 19.615 19.615 18.986 0.629 RESID 40 (A): H 8.234 8.234 8.464 -0.230 RESID 41 (N): N 112.590 112.590 116.497 -3.907 RESID 41 (N): HA 4.787 4.787 4.724 0.063 RESID 41 (N): C 174.023 174.023 174.163 -0.140 RESID 41 (N): CA 51.556 51.556 52.944 -1.387 RESID 41 (N): CB 36.952 36.952 39.025 -2.073 RESID 41 (N): H 7.773 7.773 8.364 -0.591 RESID 42 (A): N 120.067 120.067 122.452 -2.385 RESID 42 (A): HA 3.995 3.995 4.148 -0.153 RESID 42 (A): C 175.449 175.449 177.302 -1.853 RESID 42 (A): CA 53.334 53.334 53.172 0.162 RESID 42 (A): CB 17.114 17.114 16.659 0.455 RESID 42 (A): H 7.826 7.826 7.896 -0.070 RESID 43 (D): N 116.878 116.878 119.599 -2.721 RESID 43 (D): HA 4.804 4.804 4.638 0.166 RESID 43 (D): C 178.263 178.263 177.597 0.666 RESID 43 (D): CA 52.957 52.957 53.795 -0.838 RESID 43 (D): CB 41.009 41.009 41.184 -0.175 RESID 43 (D): H 8.054 8.054 8.205 -0.151 RESID 44 (Q): N 116.908 116.908 115.824 1.084 RESID 44 (Q): HA 3.813 3.813 3.996 -0.183 RESID 44 (Q): C 173.903 173.903 173.881 0.022 RESID 44 (Q): CA 58.407 58.407 57.307 1.100 RESID 44 (Q): CB 25.863 25.863 27.828 -1.965 RESID 44 (Q): H 9.812 9.812 8.528 1.284 RESID 45 (H): N 116.093 116.093 115.518 0.575 RESID 45 (H): HA 4.691 4.691 4.865 -0.174 RESID 45 (H): C 172.739 172.739 174.493 -1.754 RESID 45 (H): CA 54.059 54.059 54.086 -0.027 RESID 45 (H): CB 30.756 30.756 31.833 -1.077 RESID 45 (H): H 8.297 8.297 8.000 0.297 RESID 46 (L): N 127.499 127.499 126.222 1.277 RESID 46 (L): HA 5.390 5.390 4.543 0.847 RESID 46 (L): C 175.125 175.125 175.971 -0.846 RESID 46 (L): CA 53.152 53.152 54.061 -0.909 RESID 46 (L): CB 42.793 42.793 41.726 1.067 RESID 46 (L): H 8.900 8.900 8.761 0.139 RESID 47 (D): N 126.851 126.851 124.739 2.112 RESID 47 (D): HA 5.139 5.139 5.084 0.055 RESID 47 (D): C 175.732 175.732 177.154 -1.422 RESID 47 (D): CA 54.130 54.130 52.928 1.202 RESID 47 (D): CB 41.943 41.943 43.099 -1.156 RESID 47 (D): H 9.149 9.149 8.366 0.783 RESID 48 (F): N 119.637 119.637 125.091 -5.454 RESID 48 (F): HA 3.546 3.546 3.820 -0.274 RESID 48 (F): C 175.740 175.740 176.936 -1.196 RESID 48 (F): CA 62.782 62.782 62.233 0.549 RESID 48 (F): CB 38.672 38.672 39.206 -0.534 RESID 48 (F): H 8.240 8.240 9.078 -0.838 RESID 49 (D): N 117.321 117.321 117.760 -0.439 RESID 49 (D): HA 4.256 4.256 4.363 -0.107 RESID 49 (D): C 178.782 178.782 178.858 -0.076 RESID 49 (D): CA 58.069 58.069 58.127 -0.058 RESID 49 (D): CB 40.422 40.422 40.475 -0.053 RESID 49 (D): H 8.548 8.548 8.768 -0.220 RESID 50 (E): N 120.846 120.846 120.101 0.745 RESID 50 (E): HA 4.024 4.024 4.030 -0.006 RESID 50 (E): C 179.413 179.413 178.688 0.725 RESID 50 (E): CA 59.225 59.225 59.059 0.166 RESID 50 (E): CB 29.976 29.976 29.266 0.710 RESID 50 (E): H 8.148 8.148 7.718 0.430 RESID 51 (W): N 121.220 121.220 121.950 -0.730 RESID 51 (W): HA 4.102 4.102 4.108 -0.006 RESID 51 (W): C 174.989 174.989 178.081 -3.092 RESID 51 (W): CA 59.697 59.697 60.266 -0.569 RESID 51 (W): CB 30.331 30.331 29.157 1.174 RESID 51 (W): H 8.102 8.102 8.261 -0.159 RESID 52 (R): N 117.403 117.403 119.036 -1.633 RESID 52 (R): HA 3.472 3.472 3.601 -0.129 RESID 52 (R): C 177.176 177.176 178.572 -1.396 RESID 52 (R): CA 59.421 59.421 59.683 -0.262 RESID 52 (R): CB 29.386 29.386 29.294 0.092 RESID 52 (R): H 8.829 8.829 8.248 0.581 RESID 53 (Q): N 116.854 116.854 117.652 -0.798 RESID 53 (Q): HA 3.928 3.928 4.035 -0.107 RESID 53 (Q): C 177.910 177.910 178.294 -0.384 RESID 53 (Q): CA 59.160 59.160 58.551 0.609 RESID 53 (Q): CB 28.214 28.214 28.217 -0.003 RESID 53 (Q): H 8.102 8.102 7.951 0.151 RESID 54 (E): N 118.214 118.214 120.700 -2.486 RESID 54 (E): HA 4.035 4.035 3.953 0.082 RESID 54 (E): C 177.416 177.416 178.638 -1.222 RESID 54 (E): CA 58.554 58.554 58.792 -0.238 RESID 54 (E): CB 29.089 29.089 29.115 -0.026 RESID 54 (E): H 7.335 7.335 7.856 -0.521 RESID 55 (L): N 117.158 117.158 118.754 -1.596 RESID 55 (L): HA 3.719 3.719 3.887 -0.168 RESID 55 (L): C 179.531 179.531 179.241 0.290 RESID 55 (L): CA 58.197 58.197 57.029 1.168 RESID 55 (L): CB 40.950 40.950 41.648 -0.697 RESID 55 (L): H 7.808 7.808 8.136 -0.328 RESID 56 (K): N 122.361 122.361 121.679 0.682 RESID 56 (K): HA 4.152 4.152 4.325 -0.173 RESID 56 (K): C 180.894 180.894 178.686 2.208 RESID 56 (K): CA 59.120 59.120 59.438 -0.318 RESID 56 (K): CB 30.939 30.939 32.292 -1.353 RESID 56 (K): H 9.053 9.053 8.165 0.888 RESID 57 (C): N 119.075 119.075 114.975 4.100 RESID 57 (C): HA 4.272 4.272 4.329 -0.057 RESID 57 (C): C 175.341 175.341 176.033 -0.692 RESID 57 (C): CA 62.333 62.333 60.058 2.275 RESID 57 (C): CB 26.138 26.138 26.425 -0.287 RESID 57 (C): H 7.613 7.613 7.805 -0.192 RESID 58 (R): N 117.365 117.365 120.421 -3.056 RESID 58 (R): HA 4.284 4.284 4.397 -0.113 RESID 58 (R): C 175.407 175.407 176.781 -1.374 RESID 58 (R): CA 56.137 56.137 55.742 0.395 RESID 58 (R): CB 31.128 31.128 30.115 1.013 RESID 58 (R): H 7.015 7.015 7.746 -0.731 RESID 59 (G): N 106.720 106.720 107.794 -1.074 RESID 59 (G): C 174.308 174.308 174.850 -0.542 RESID 59 (G): CA 45.858 45.858 45.429 0.429 RESID 59 (G): H 7.709 7.709 8.316 -0.607 RESID 60 (H): N 119.631 119.631 121.720 -2.089 RESID 60 (H): HA 4.358 4.358 4.434 -0.076 RESID 60 (H): C 173.943 173.943 174.199 -0.256 RESID 60 (H): CA 56.935 56.935 57.009 -0.074 RESID 60 (H): CB 31.979 31.979 30.482 1.497 RESID 60 (H): H 7.755 7.755 7.960 -0.205 RESID 61 (A): N 124.465 124.465 125.809 -1.344 RESID 61 (A): HA 4.401 4.401 4.512 -0.111 RESID 61 (A): C 178.070 178.070 177.728 0.342 RESID 61 (A): CA 51.535 51.535 50.494 1.041 RESID 61 (A): CB 19.539 19.539 20.515 -0.976 RESID 61 (A): H 9.006 9.006 8.679 0.327 RESID 62 (D): N 122.759 122.759 119.640 3.119 RESID 62 (D): HA 4.352 4.352 4.533 -0.181 RESID 62 (D): C 177.766 177.766 177.777 -0.011 RESID 62 (D): CA 58.374 58.374 56.911 1.463 RESID 62 (D): CB 40.571 40.571 40.644 -0.073 RESID 62 (D): H 8.821 8.821 8.770 0.051 RESID 63 (A): N 119.694 119.694 122.474 -2.780 RESID 63 (A): HA 4.210 4.210 4.195 0.015 RESID 63 (A): C 179.880 179.880 179.205 0.675 RESID 63 (A): CA 55.418 55.418 54.731 0.687 RESID 63 (A): CB 18.429 18.429 18.839 -0.410 RESID 63 (A): H 8.954 8.954 7.992 0.962 RESID 64 (D): N 117.916 117.916 118.690 -0.774 RESID 64 (D): HA 4.653 4.653 4.493 0.160 RESID 64 (D): C 176.980 176.980 178.397 -1.417 RESID 64 (D): CA 57.036 57.036 57.151 -0.115 RESID 64 (D): CB 41.202 41.202 40.611 0.591 RESID 64 (D): H 7.099 7.099 8.532 -1.433 RESID 65 (I): N 120.397 120.397 115.621 4.776 RESID 65 (I): HA 3.586 3.586 4.196 -0.610 RESID 65 (I): C 178.703 178.703 177.345 1.358 RESID 65 (I): CA 66.401 66.401 63.769 2.632 RESID 65 (I): CB 38.499 38.499 37.968 0.531 RESID 65 (I): H 8.080 8.080 7.471 0.609 RESID 66 (E): N 117.963 117.963 121.750 -3.787 RESID 66 (E): HA 4.387 4.387 4.131 0.256 RESID 66 (E): C 177.375 177.375 178.485 -1.110 RESID 66 (E): CA 59.366 59.366 60.179 -0.813 RESID 66 (E): CB 30.049 30.049 29.450 0.599 RESID 66 (E): H 8.165 8.165 8.123 0.042 RESID 67 (A): N 120.960 120.960 120.878 0.082 RESID 67 (A): HA 4.236 4.236 4.182 0.054 RESID 67 (A): C 180.744 180.744 179.597 1.147 RESID 67 (A): CA 55.636 55.636 54.988 0.648 RESID 67 (A): CB 18.831 18.831 18.426 0.405 RESID 67 (A): H 8.077 8.077 7.898 0.179 RESID 68 (V): N 117.138 117.138 117.345 -0.207 RESID 68 (V): HA 3.888 3.888 3.811 0.077 RESID 68 (V): C 175.871 175.871 177.258 -1.387 RESID 68 (V): CA 66.475 66.475 65.294 1.181 RESID 68 (V): CB 32.470 32.470 32.049 0.421 RESID 68 (V): H 8.372 8.372 7.292 1.080 RESID 69 (F): N 118.918 118.918 120.849 -1.931 RESID 69 (F): HA 3.349 3.349 4.148 -0.799 RESID 69 (F): C 176.386 176.386 176.534 -0.148 RESID 69 (F): CA 62.485 62.485 60.333 2.152 RESID 69 (F): CB 40.002 40.002 39.024 0.978 RESID 69 (F): H 7.302 7.302 8.772 -1.470 RESID 70 (A): N 116.542 116.542 121.466 -4.924 RESID 70 (A): HA 4.118 4.118 4.073 0.045 RESID 70 (A): C 179.117 179.117 178.988 0.129 RESID 70 (A): CA 54.509 54.509 53.666 0.843 RESID 70 (A): CB 18.233 18.233 18.009 0.224 RESID 70 (A): H 8.567 8.567 7.722 0.845 RESID 71 (K): N 116.072 116.072 116.862 -0.790 RESID 71 (K): HA 3.768 3.768 3.848 -0.080 RESID 71 (K): C 176.435 176.435 176.560 -0.125 RESID 71 (K): CA 58.544 58.544 57.900 0.644 RESID 71 (K): CB 32.317 32.317 31.558 0.759 RESID 71 (K): H 7.352 7.352 8.112 -0.760 RESID 72 (Y): N 113.508 113.508 115.564 -2.056 RESID 72 (Y): HA 4.243 4.243 4.479 -0.236 RESID 72 (Y): C 174.345 174.345 175.243 -0.898 RESID 72 (Y): CA 59.557 59.557 58.046 1.511 RESID 72 (Y): CB 39.485 39.485 38.698 0.787 RESID 72 (Y): H 6.797 6.797 7.057 -0.260 RESID 73 (D): N 121.763 121.763 120.488 1.275 RESID 73 (D): HA 4.600 4.600 4.591 0.009 RESID 73 (D): C 177.003 177.003 176.779 0.224 RESID 73 (D): CA 52.501 52.501 54.338 -1.837 RESID 73 (D): CB 39.143 39.143 41.229 -2.086 RESID 73 (D): H 7.467 7.467 7.697 -0.231 RESID 74 (V): N 123.097 123.097 122.111 0.986 RESID 74 (V): HA 3.694 3.694 3.967 -0.273 RESID 74 (V): C 177.063 177.063 177.111 -0.048 RESID 74 (V): CA 65.443 65.443 64.767 0.676 RESID 74 (V): CB 31.830 31.830 31.948 -0.118 RESID 74 (V): H 7.806 7.806 8.429 -0.623 RESID 75 (D): N 115.890 115.890 119.370 -3.480 RESID 75 (D): HA 4.591 4.591 4.702 -0.111 RESID 75 (D): C 177.265 177.265 176.367 0.898 RESID 75 (D): CA 52.888 52.888 53.067 -0.179 RESID 75 (D): CB 39.712 39.712 40.854 -1.142 RESID 75 (D): H 7.994 7.994 8.068 -0.074 RESID 76 (G): N 108.483 108.483 109.048 -0.565 RESID 76 (G): C 174.058 174.058 174.701 -0.643 RESID 76 (G): CA 47.482 47.482 46.311 1.171 RESID 76 (G): H 7.494 7.494 8.438 -0.944 RESID 77 (D): N 120.352 120.352 118.055 2.297 RESID 77 (D): HA 4.482 4.482 4.401 0.081 RESID 77 (D): C 175.620 175.620 177.264 -1.644 RESID 77 (D): CA 53.702 53.702 53.999 -0.297 RESID 77 (D): CB 40.157 40.157 40.582 -0.425 RESID 77 (D): H 8.169 8.169 8.041 0.128 RESID 78 (R): N 115.656 115.656 112.381 3.275 RESID 78 (R): HA 3.867 3.867 4.184 -0.317 RESID 78 (R): C 174.695 174.695 174.318 0.377 RESID 78 (R): CA 55.788 55.788 57.643 -1.855 RESID 78 (R): CB 25.034 25.034 27.969 -2.935 RESID 78 (R): H 10.455 10.455 8.156 2.299 RESID 79 (V): N 118.797 118.797 113.290 5.507 RESID 79 (V): HA 4.678 4.678 4.661 0.017 RESID 79 (V): C 174.286 174.286 174.245 0.041 RESID 79 (V): CA 61.194 61.194 61.030 0.164 RESID 79 (V): CB 36.221 36.221 34.854 1.367 RESID 79 (V): H 8.031 8.031 8.154 -0.123 RESID 80 (L): N 126.993 126.993 119.819 7.174 RESID 80 (L): HA 5.448 5.448 4.745 0.703 RESID 80 (L): C 176.805 176.805 175.862 0.943 RESID 80 (L): CA 52.343 52.343 52.751 -0.408 RESID 80 (L): CB 42.241 42.241 44.449 -2.208 RESID 80 (L): H 9.281 9.281 7.860 1.421 RESID 81 (D): N 130.050 130.050 120.954 9.096 RESID 81 (D): HA 4.399 4.399 4.289 0.110 RESID 81 (D): C 174.998 174.998 177.263 -2.265 RESID 81 (D): CA 52.548 52.548 52.214 0.334 RESID 81 (D): CB 40.266 40.266 42.216 -1.950 RESID 81 (D): H 9.641 9.641 8.137 1.504 RESID 82 (A): N 120.186 120.186 120.401 -0.215 RESID 82 (A): HA 3.877 3.877 3.929 -0.052 RESID 82 (A): C 179.744 179.744 179.873 -0.129 RESID 82 (A): CA 56.312 56.312 54.841 1.471 RESID 82 (A): CB 18.493 18.493 18.419 0.074 RESID 82 (A): H 8.685 8.685 8.718 -0.033 RESID 83 (E): N 119.451 119.451 118.095 1.356 RESID 83 (E): HA 4.057 4.057 4.045 0.012 RESID 83 (E): C 179.015 179.015 178.554 0.461 RESID 83 (E): CA 59.688 59.688 59.298 0.390 RESID 83 (E): CB 29.435 29.435 29.417 0.018 RESID 83 (E): H 8.059 8.059 8.755 -0.696 RESID 84 (E): N 122.603 122.603 118.826 3.777 RESID 84 (E): HA 4.195 4.195 4.294 -0.099 RESID 84 (E): C 179.925 179.925 178.792 1.133 RESID 84 (E): CA 59.125 59.125 57.892 1.233 RESID 84 (E): CB 30.051 30.051 29.861 0.190 RESID 84 (E): H 8.833 8.833 7.832 1.001 RESID 85 (Q): N 116.738 116.738 120.076 -3.338 RESID 85 (Q): HA 3.646 3.646 3.935 -0.289 RESID 85 (Q): C 177.177 177.177 177.285 -0.108 RESID 85 (Q): CA 59.672 59.672 58.890 0.782 RESID 85 (Q): CB 30.205 30.205 28.605 1.600 RESID 85 (Q): H 8.661 8.661 8.229 0.432 RESID 86 (M): N 119.303 119.303 118.841 0.462 RESID 86 (M): HA 4.121 4.121 4.055 0.066 RESID 86 (M): C 178.198 178.198 177.829 0.369 RESID 86 (M): CA 58.602 58.602 59.171 -0.569 RESID 86 (M): CB 32.195 32.195 32.430 -0.235 RESID 86 (M): H 7.863 7.863 7.601 0.262 RESID 87 (K): N 120.999 120.999 118.734 2.265 RESID 87 (K): HA 4.080 4.080 3.997 0.083 RESID 87 (K): C 178.301 178.301 178.632 -0.331 RESID 87 (K): CA 59.559 59.559 59.259 0.300 RESID 87 (K): CB 32.134 32.134 31.952 0.182 RESID 87 (K): H 7.971 7.971 8.140 -0.169 RESID 88 (M): N 120.163 120.163 119.765 0.398 RESID 88 (M): HA 3.152 3.152 3.810 -0.658 RESID 88 (M): C 176.828 176.828 177.711 -0.883 RESID 88 (M): CA 59.516 59.516 58.954 0.562 RESID 88 (M): CB 33.035 33.035 32.262 0.773 RESID 88 (M): H 7.725 7.725 7.449 0.276 RESID 89 (A): N 120.452 120.452 120.792 -0.340 RESID 89 (A): HA 3.816 3.816 3.819 -0.003 RESID 89 (A): C 179.877 179.877 179.415 0.462 RESID 89 (A): CA 55.585 55.585 55.199 0.386 RESID 89 (A): CB 17.914 17.914 17.575 0.340 RESID 89 (A): H 8.520 8.520 8.300 0.220 RESID 90 (H): N 115.747 115.747 118.379 -2.632 RESID 90 (H): HA 4.399 4.399 4.242 0.157 RESID 90 (H): C 177.237 177.237 177.190 0.047 RESID 90 (H): CA 58.572 58.572 60.129 -1.557 RESID 90 (H): CB 28.553 28.553 29.896 -1.343 RESID 90 (H): H 8.152 8.152 8.107 0.045 RESID 91 (D): N 122.050 122.050 120.285 1.765 RESID 91 (D): HA 4.505 4.505 4.494 0.011 RESID 91 (D): C 178.749 178.749 178.801 -0.052 RESID 91 (D): CA 57.189 57.189 57.553 -0.364 RESID 91 (D): CB 40.544 40.544 40.627 -0.083 RESID 91 (D): H 8.333 8.333 7.950 0.383 RESID 92 (L): N 119.993 119.993 119.273 0.720 RESID 92 (L): HA 4.008 4.008 4.121 -0.113 RESID 92 (L): C 177.901 177.901 179.217 -1.316 RESID 92 (L): CA 57.871 57.871 57.405 0.466 RESID 92 (L): CB 41.528 41.528 41.231 0.297 RESID 92 (L): H 8.593 8.593 8.100 0.493 RESID 93 (E): N 118.549 118.549 119.600 -1.051 RESID 93 (E): HA 3.991 3.991 4.057 -0.066 RESID 93 (E): C 178.558 178.558 179.478 -0.920 RESID 93 (E): CA 58.924 58.924 58.973 -0.049 RESID 93 (E): CB 29.191 29.191 29.622 -0.430 RESID 93 (E): H 7.818 7.818 8.062 -0.244 RESID 94 (G): N 106.996 106.996 107.362 -0.366 RESID 94 (G): C 175.242 175.242 175.946 -0.704 RESID 94 (G): CA 46.744 46.744 46.531 0.213 RESID 94 (G): H 7.838 7.838 8.382 -0.544 RESID 95 (Q): N 120.723 120.723 121.170 -0.447 RESID 95 (Q): HA 4.228 4.228 4.201 0.027 RESID 95 (Q): C 177.468 177.468 178.276 -0.808 RESID 95 (Q): CA 57.927 57.927 58.836 -0.909 RESID 95 (Q): CB 29.300 29.300 28.337 0.963 RESID 95 (Q): H 8.022 8.022 7.709 0.313 RESID 96 (K): N 120.649 120.649 119.587 1.062 RESID 96 (K): HA 3.966 3.966 3.896 0.070 RESID 96 (K): C 177.012 177.012 178.788 -1.776 RESID 96 (K): CA 59.145 59.145 59.698 -0.553 RESID 96 (K): CB 32.530 32.530 32.066 0.464 RESID 96 (K): H 8.360 8.360 7.707 0.653 RESID 97 (S): N 114.589 114.589 114.324 0.265 RESID 97 (S): HA 4.323 4.323 4.246 0.077 RESID 97 (S): C 175.141 175.141 176.571 -1.430 RESID 97 (S): CA 60.369 60.369 61.078 -0.709 RESID 97 (S): CB 63.300 63.300 62.660 0.640 RESID 97 (S): H 8.189 8.189 8.093 0.096 RESID 98 (D): N 121.767 121.767 123.681 -1.914 RESID 98 (D): HA 4.552 4.552 4.426 0.126 RESID 98 (D): C 177.274 177.274 178.791 -1.517 RESID 98 (D): CA 56.143 56.143 57.068 -0.925 RESID 98 (D): CB 40.952 40.952 40.473 0.479 RESID 98 (D): H 8.084 8.084 7.778 0.306 RESID 99 (L): N 120.708 120.708 119.355 1.353 RESID 99 (L): HA 4.172 4.172 4.118 0.054 RESID 99 (L): C 177.628 177.628 178.910 -1.282 RESID 99 (L): CA 57.048 57.048 56.861 0.187 RESID 99 (L): CB 42.017 42.017 41.056 0.961 RESID 99 (L): H 7.976 7.976 7.984 -0.008 RESID 100 (N): N 117.979 117.979 118.957 -0.978 RESID 100 (N): HA 4.597 4.597 4.338 0.259 RESID 100 (N): C 176.322 176.322 177.204 -0.882 RESID 100 (N): CA 54.742 54.742 56.425 -1.683 RESID 100 (N): CB 38.248 38.248 38.279 -0.031 RESID 100 (N): H 8.403 8.403 8.782 -0.379 RESID 101 (N): N 119.113 119.113 117.404 1.709 RESID 101 (N): HA 4.631 4.631 4.510 0.121 RESID 101 (N): C 175.721 175.721 176.895 -1.174 RESID 101 (N): CA 54.642 54.642 55.650 -1.008 RESID 101 (N): CB 38.481 38.481 38.734 -0.253 RESID 101 (N): H 8.213 8.213 7.872 0.341 RESID 102 (Q): N 120.008 120.008 120.892 -0.884 RESID 102 (Q): HA 4.225 4.225 4.102 0.123 RESID 102 (Q): C 176.870 176.870 178.174 -1.304 RESID 102 (Q): CA 57.481 57.481 58.332 -0.851 RESID 102 (Q): CB 29.399 29.399 28.486 0.913 RESID 102 (Q): H 8.163 8.163 7.723 0.440 RESID 103 (L): N 121.333 121.333 117.703 3.630 RESID 103 (L): HA 4.209 4.209 4.211 -0.002 RESID 103 (L): C 177.379 177.379 177.061 0.318 RESID 103 (L): CA 56.212 56.212 55.852 0.360 RESID 103 (L): CB 42.200 42.200 41.985 0.215 RESID 103 (L): H 8.287 8.287 8.073 0.214 RESID 104 (A): N 122.897 122.897 121.323 1.574 RESID 104 (A): HA 4.251 4.251 4.383 -0.132 RESID 104 (A): C 177.573 177.573 177.346 0.227 RESID 104 (A): CA 53.281 53.281 52.074 1.207 RESID 104 (A): CB 18.990 18.990 20.734 -1.744 RESID 104 (A): H 7.949 7.949 7.971 -0.022 RESID 105 (E): N 117.921 117.921 121.171 -3.250 RESID 105 (E): HA 4.278 4.278 4.161 0.117 RESID 105 (E): C 175.855 175.855 177.297 -1.442 RESID 105 (E): CA 56.654 56.654 57.373 -0.719 RESID 105 (E): CB 30.095 30.095 29.769 0.326 RESID 105 (E): H 7.961 7.961 8.341 -0.380 RESID 106 (L): N 121.805 121.805 124.870 -3.065 RESID 106 (L): HA 4.345 4.345 3.904 0.441 RESID 106 (L): C 176.249 176.249 176.750 -0.501 RESID 106 (L): CA 55.314 55.314 56.886 -1.572 RESID 106 (L): CB 42.585 42.585 41.066 1.518 RESID 106 (L): H 7.919 7.919 8.328 -0.409 N HA C CA CB H RESID 14 (L): -0.274 -0.232 0.445 0.237 -0.396 -0.252 RESID 15 (V): -1.042 0.324 ----- -2.228 1.208 0.251 RESID 16 (P): ----- -0.248 0.157 0.896 -0.601 ----- RESID 17 (R): 2.392 0.035 -0.300 0.426 0.655 0.052 RESID 18 (G): 2.374 ----- -0.457 1.065 ----- 0.808 RESID 19 (S): -1.984 0.068 -0.070 -1.385 0.106 -0.337 RESID 20 (H): 3.961 0.047 -0.992 -0.191 -0.191 0.334 RESID 21 (M): -0.406 0.263 -0.855 -1.353 0.699 -0.121 RESID 22 (A): 4.760 0.163 -1.449 -1.044 1.173 -0.176 RESID 23 (S): 1.004 0.144 -1.224 -1.559 0.674 0.491 RESID 24 (K): 0.731 0.168 -1.657 -0.470 0.445 0.418 RESID 25 (R): 2.408 -0.120 -1.777 0.050 -0.217 0.755 RESID 26 (D): 1.588 0.017 -0.944 -0.458 0.274 0.473 RESID 27 (K): 0.919 0.153 -1.180 0.037 0.003 0.129 RESID 28 (I): 3.131 -0.115 -0.573 0.214 0.355 0.430 RESID 29 (A): -0.594 0.420 0.321 -0.150 0.086 0.272 RESID 30 (D): -0.269 -0.133 -0.620 0.581 1.343 0.433 RESID 31 (I): -1.022 -0.049 -0.709 0.708 -0.788 0.457 RESID 32 (Q): -0.128 0.067 0.966 0.477 0.908 -0.196 RESID 33 (E): 1.606 0.582 -0.087 0.511 0.468 0.443 RESID 34 (A): -0.025 -0.000 -0.181 0.591 0.508 0.903 RESID 35 (L): -2.129 -0.010 -1.569 1.006 0.387 0.816 RESID 36 (A): -4.654 0.317 -1.038 -1.382 0.667 -0.570 RESID 37 (H): -0.285 0.082 -0.360 1.152 2.409 -0.392 RESID 38 (A): -2.477 -0.187 0.708 2.168 -1.284 0.052 RESID 39 (D): -3.722 0.378 -0.465 -1.514 -0.180 0.486 RESID 40 (A): 8.551 0.241 -1.104 -0.218 0.629 -0.230 RESID 41 (N): -3.907 0.063 -0.140 -1.387 -2.073 -0.591 RESID 42 (A): -2.385 -0.153 -1.853 0.162 0.455 -0.070 RESID 43 (D): -2.721 0.166 0.666 -0.838 -0.175 -0.151 RESID 44 (Q): 1.084 -0.183 0.022 1.100 -1.965 1.284 RESID 45 (H): 0.575 -0.174 -1.754 -0.027 -1.077 0.297 RESID 46 (L): 1.277 0.847 -0.846 -0.909 1.067 0.139 RESID 47 (D): 2.112 0.055 -1.422 1.202 -1.156 0.783 RESID 48 (F): -5.454 -0.274 -1.196 0.549 -0.534 -0.838 RESID 49 (D): -0.439 -0.107 -0.076 -0.058 -0.053 -0.220 RESID 50 (E): 0.745 -0.006 0.725 0.166 0.710 0.430 RESID 51 (W): -0.730 -0.006 -3.092 -0.569 1.174 -0.159 RESID 52 (R): -1.633 -0.129 -1.396 -0.262 0.092 0.581 RESID 53 (Q): -0.798 -0.107 -0.384 0.609 -0.003 0.151 RESID 54 (E): -2.486 0.082 -1.222 -0.238 -0.026 -0.521 RESID 55 (L): -1.596 -0.168 0.290 1.168 -0.697 -0.328 RESID 56 (K): 0.682 -0.173 2.208 -0.318 -1.353 0.888 RESID 57 (C): 4.100 -0.057 -0.692 2.275 -0.287 -0.192 RESID 58 (R): -3.056 -0.113 -1.374 0.395 1.013 -0.731 RESID 59 (G): -1.074 ----- -0.542 0.429 ----- -0.607 RESID 60 (H): -2.089 -0.076 -0.256 -0.074 1.497 -0.205 RESID 61 (A): -1.344 -0.111 0.342 1.041 -0.976 0.327 RESID 62 (D): 3.119 -0.181 -0.011 1.463 -0.073 0.051 RESID 63 (A): -2.780 0.015 0.675 0.687 -0.410 0.962 RESID 64 (D): -0.774 0.160 -1.417 -0.115 0.591 -1.433 RESID 65 (I): 4.776 -0.610 1.358 2.632 0.531 0.609 RESID 66 (E): -3.787 0.256 -1.110 -0.813 0.599 0.042 RESID 67 (A): 0.082 0.054 1.147 0.648 0.405 0.179 RESID 68 (V): -0.207 0.077 -1.387 1.181 0.421 1.080 RESID 69 (F): -1.931 -0.799 -0.148 2.152 0.978 -1.470 RESID 70 (A): -4.924 0.045 0.129 0.843 0.224 0.845 RESID 71 (K): -0.790 -0.080 -0.125 0.644 0.759 -0.760 RESID 72 (Y): -2.056 -0.236 -0.898 1.511 0.787 -0.260 RESID 73 (D): 1.275 0.009 0.224 -1.837 -2.086 -0.231 RESID 74 (V): 0.986 -0.273 -0.048 0.676 -0.118 -0.623 RESID 75 (D): -3.480 -0.111 0.898 -0.179 -1.142 -0.074 RESID 76 (G): -0.565 ----- -0.643 1.171 ----- -0.944 RESID 77 (D): 2.297 0.081 -1.644 -0.297 -0.425 0.128 RESID 78 (R): 3.275 -0.317 0.377 -1.855 -2.935 2.299 RESID 79 (V): 5.507 0.017 0.041 0.164 1.367 -0.123 RESID 80 (L): 7.174 0.703 0.943 -0.408 -2.208 1.421 RESID 81 (D): 9.096 0.110 -2.265 0.334 -1.950 1.504 RESID 82 (A): -0.215 -0.052 -0.129 1.471 0.074 -0.033 RESID 83 (E): 1.356 0.012 0.461 0.390 0.018 -0.696 RESID 84 (E): 3.777 -0.099 1.133 1.233 0.190 1.001 RESID 85 (Q): -3.338 -0.289 -0.108 0.782 1.600 0.432 RESID 86 (M): 0.462 0.066 0.369 -0.569 -0.235 0.262 RESID 87 (K): 2.265 0.083 -0.331 0.300 0.182 -0.169 RESID 88 (M): 0.398 -0.658 -0.883 0.562 0.773 0.276 RESID 89 (A): -0.340 -0.003 0.462 0.386 0.340 0.220 RESID 90 (H): -2.632 0.157 0.047 -1.557 -1.343 0.045 RESID 91 (D): 1.765 0.011 -0.052 -0.364 -0.083 0.383 RESID 92 (L): 0.720 -0.113 -1.316 0.466 0.297 0.493 RESID 93 (E): -1.051 -0.066 -0.920 -0.049 -0.430 -0.244 RESID 94 (G): -0.366 ----- -0.704 0.213 ----- -0.544 RESID 95 (Q): -0.447 0.027 -0.808 -0.909 0.963 0.313 RESID 96 (K): 1.062 0.070 -1.776 -0.553 0.464 0.653 RESID 97 (S): 0.265 0.077 -1.430 -0.709 0.640 0.096 RESID 98 (D): -1.914 0.126 -1.517 -0.925 0.479 0.306 RESID 99 (L): 1.353 0.054 -1.282 0.187 0.961 -0.008 RESID 100 (N): -0.978 0.259 -0.882 -1.683 -0.031 -0.379 RESID 101 (N): 1.709 0.121 -1.174 -1.008 -0.253 0.341 RESID 102 (Q): -0.884 0.123 -1.304 -0.851 0.913 0.440 RESID 103 (L): 3.630 -0.002 0.318 0.360 0.215 0.214 RESID 104 (A): 1.574 -0.132 0.227 1.207 -1.744 -0.022 RESID 105 (E): -3.250 0.117 -1.442 -0.719 0.326 -0.380 RESID 106 (L): -3.065 0.441 -0.501 -1.572 1.518 -0.409 DATA CS_STAT_INFO N RMS: 2.732 ppm Count: 93 Average Difference: -0.173 +/- 2.742 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 97 Average Difference: -0.027 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 93 Average Difference: 0.487 +/- 0.903 ppm DATA CS_STAT_INFO CA RMS: 0.991 ppm Count: 94 Average Difference: -0.074 +/- 0.994 ppm DATA CS_STAT_INFO CB RMS: 0.957 ppm Count: 89 Average Difference: -0.069 +/- 0.960 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 93 Average Difference: -0.119 +/- 0.608 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.607 110.607 108.775 1.832 RESID 13 (G): C 173.208 173.208 174.594 -1.386 RESID 13 (G): CA 45.298 45.298 44.982 0.316 RESID 13 (G): H 8.394 8.394 8.083 0.311 RESID 14 (L): N 121.598 121.598 119.130 2.468 RESID 14 (L): HA 4.348 4.348 4.270 0.078 RESID 14 (L): C 176.527 176.527 176.987 -0.460 RESID 14 (L): CA 55.160 55.160 54.944 0.216 RESID 14 (L): CB 42.475 42.475 42.538 -0.063 RESID 14 (L): H 8.063 8.063 7.612 0.451 RESID 15 (V): N 122.437 122.437 121.485 0.952 RESID 15 (V): HA 4.384 4.384 4.267 0.117 RESID 15 (V): CA 59.846 59.846 60.094 -0.248 RESID 15 (V): CB 32.591 32.591 34.401 -1.810 RESID 15 (V): H 8.103 8.103 7.951 0.152 RESID 16 (P): HA 4.395 4.395 4.311 0.084 RESID 16 (P): C 176.519 176.519 176.626 -0.107 RESID 16 (P): CA 63.302 63.302 63.950 -0.649 RESID 16 (P): CB 32.120 32.120 31.912 0.208 RESID 17 (R): N 121.818 121.818 120.028 1.790 RESID 17 (R): HA 4.296 4.296 4.207 0.089 RESID 17 (R): C 176.609 176.609 176.153 0.456 RESID 17 (R): CA 56.689 56.689 56.611 0.078 RESID 17 (R): CB 30.802 30.802 30.809 -0.007 RESID 17 (R): H 8.491 8.491 7.937 0.554 RESID 18 (G): N 109.904 109.904 109.517 0.387 RESID 18 (G): C 173.903 173.903 174.347 -0.444 RESID 18 (G): CA 45.649 45.649 44.866 0.783 RESID 18 (G): H 8.526 8.526 8.103 0.423 RESID 19 (S): N 115.606 115.606 119.423 -3.817 RESID 19 (S): HA 4.375 4.375 4.205 0.170 RESID 19 (S): C 174.629 174.629 175.966 -1.337 RESID 19 (S): CA 59.087 59.087 58.749 0.338 RESID 19 (S): CB 63.703 63.703 63.471 0.232 RESID 19 (S): H 8.143 8.143 8.746 -0.603 RESID 20 (H): N 120.215 120.215 121.014 -0.799 RESID 20 (H): HA 4.630 4.630 4.331 0.299 RESID 20 (H): C 175.272 175.272 177.407 -2.135 RESID 20 (H): CA 56.893 56.893 59.502 -2.609 RESID 20 (H): CB 29.460 29.460 29.896 -0.436 RESID 20 (H): H 8.291 8.291 8.420 -0.129 RESID 21 (M): N 120.799 120.799 117.335 3.464 RESID 21 (M): HA 4.265 4.265 4.257 0.008 RESID 21 (M): C 175.870 175.870 178.511 -2.641 RESID 21 (M): CA 57.111 57.111 58.479 -1.368 RESID 21 (M): CB 33.032 33.032 32.750 0.282 RESID 21 (M): H 8.246 8.246 7.798 0.448 RESID 22 (A): N 123.852 123.852 122.482 1.370 RESID 22 (A): HA 4.177 4.177 3.942 0.235 RESID 22 (A): C 177.650 177.650 179.606 -1.956 RESID 22 (A): CA 53.925 53.925 55.187 -1.262 RESID 22 (A): CB 18.800 18.800 17.786 1.014 RESID 22 (A): H 8.336 8.336 7.983 0.353 RESID 23 (S): N 114.231 114.231 113.563 0.668 RESID 23 (S): HA 4.401 4.401 4.145 0.256 RESID 23 (S): C 175.352 175.352 176.503 -1.151 RESID 23 (S): CA 59.401 59.401 61.538 -2.137 RESID 23 (S): CB 63.755 63.755 62.503 1.252 RESID 23 (S): H 8.204 8.204 7.848 0.356 RESID 24 (K): N 123.227 123.227 121.836 1.391 RESID 24 (K): HA 4.122 4.122 3.958 0.164 RESID 24 (K): C 177.114 177.114 178.626 -1.512 RESID 24 (K): CA 58.925 58.925 59.515 -0.590 RESID 24 (K): CB 32.610 32.610 32.119 0.491 RESID 24 (K): H 8.230 8.230 8.087 0.143 RESID 25 (R): N 120.391 120.391 119.772 0.619 RESID 25 (R): HA 3.928 3.928 4.001 -0.073 RESID 25 (R): C 177.079 177.079 178.482 -1.403 RESID 25 (R): CA 59.101 59.101 59.373 -0.272 RESID 25 (R): CB 29.590 29.590 30.143 -0.553 RESID 25 (R): H 8.292 8.292 7.511 0.781 RESID 26 (D): N 120.402 120.402 118.990 1.412 RESID 26 (D): HA 4.473 4.473 4.474 -0.001 RESID 26 (D): C 177.245 177.245 178.334 -1.089 RESID 26 (D): CA 56.265 56.265 57.253 -0.988 RESID 26 (D): CB 40.426 40.426 40.465 -0.039 RESID 26 (D): H 8.260 8.260 7.858 0.402 RESID 27 (K): N 121.884 121.884 121.943 -0.059 RESID 27 (K): HA 4.176 4.176 4.260 -0.084 RESID 27 (K): C 177.769 177.769 179.093 -1.324 RESID 27 (K): CA 59.566 59.566 59.544 0.022 RESID 27 (K): CB 32.658 32.658 32.548 0.110 RESID 27 (K): H 8.075 8.075 7.869 0.206 RESID 28 (I): N 118.906 118.906 119.001 -0.095 RESID 28 (I): HA 3.656 3.656 3.739 -0.083 RESID 28 (I): C 176.981 176.981 177.788 -0.807 RESID 28 (I): CA 64.838 64.838 64.711 0.127 RESID 28 (I): CB 37.761 37.761 37.781 -0.020 RESID 28 (I): H 8.029 8.029 7.648 0.381 RESID 29 (A): N 122.140 122.140 122.632 -0.492 RESID 29 (A): HA 4.377 4.377 3.862 0.515 RESID 29 (A): C 179.641 179.641 179.032 0.609 RESID 29 (A): CA 54.762 54.762 55.709 -0.947 RESID 29 (A): CB 18.241 18.241 17.883 0.358 RESID 29 (A): H 8.125 8.125 7.864 0.261 RESID 30 (D): N 118.264 118.264 117.901 0.363 RESID 30 (D): HA 4.416 4.416 4.379 0.037 RESID 30 (D): C 177.548 177.548 178.564 -1.016 RESID 30 (D): CA 57.411 57.411 56.737 0.674 RESID 30 (D): CB 42.351 42.351 40.527 1.824 RESID 30 (D): H 8.032 8.032 8.206 -0.174 RESID 31 (I): N 119.877 119.877 120.546 -0.669 RESID 31 (I): HA 3.492 3.492 3.648 -0.156 RESID 31 (I): C 177.006 177.006 177.980 -0.974 RESID 31 (I): CA 64.957 64.957 64.488 0.469 RESID 31 (I): CB 37.176 37.176 37.925 -0.749 RESID 31 (I): H 8.011 8.011 7.372 0.639 RESID 32 (Q): N 118.920 118.920 119.859 -0.939 RESID 32 (Q): HA 3.877 3.877 3.979 -0.102 RESID 32 (Q): C 178.977 178.977 178.588 0.389 RESID 32 (Q): CA 60.120 60.120 59.456 0.664 RESID 32 (Q): CB 29.352 29.352 28.260 1.092 RESID 32 (Q): H 8.545 8.545 8.616 -0.071 RESID 33 (E): N 120.014 120.014 119.264 0.750 RESID 33 (E): HA 4.065 4.065 4.033 0.032 RESID 33 (E): C 178.491 178.491 178.963 -0.472 RESID 33 (E): CA 59.283 59.283 59.103 0.180 RESID 33 (E): CB 29.168 29.168 29.305 -0.137 RESID 33 (E): H 8.081 8.081 7.791 0.290 RESID 34 (A): N 123.236 123.236 122.464 0.772 RESID 34 (A): HA 3.930 3.930 4.021 -0.091 RESID 34 (A): C 179.129 179.129 179.128 0.001 RESID 34 (A): CA 55.367 55.367 55.019 0.348 RESID 34 (A): CB 18.810 18.810 18.595 0.215 RESID 34 (A): H 8.319 8.319 7.515 0.804 RESID 35 (L): N 117.635 117.635 119.741 -2.106 RESID 35 (L): HA 4.015 4.015 4.134 -0.119 RESID 35 (L): C 177.772 177.772 179.399 -1.627 RESID 35 (L): CA 58.222 58.222 57.158 1.064 RESID 35 (L): CB 42.139 42.139 41.883 0.256 RESID 35 (L): H 8.384 8.384 7.828 0.556 RESID 36 (A): N 117.942 117.942 121.192 -3.250 RESID 36 (A): HA 4.234 4.234 3.987 0.247 RESID 36 (A): C 178.195 178.195 179.970 -1.775 RESID 36 (A): CA 53.510 53.510 55.003 -1.493 RESID 36 (A): CB 18.836 18.836 18.089 0.747 RESID 36 (A): H 7.339 7.339 8.372 -1.033 RESID 37 (H): N 114.226 114.226 116.772 -2.546 RESID 37 (H): HA 4.694 4.694 4.411 0.283 RESID 37 (H): C 174.813 174.813 174.256 0.557 RESID 37 (H): CA 56.789 56.789 56.779 0.010 RESID 37 (H): CB 30.662 30.662 28.751 1.911 RESID 37 (H): H 7.760 7.760 8.479 -0.719 RESID 38 (A): N 119.065 119.065 121.775 -2.710 RESID 38 (A): HA 4.227 4.227 4.310 -0.083 RESID 38 (A): C 177.277 177.277 176.184 1.093 RESID 38 (A): CA 54.329 54.329 52.194 2.135 RESID 38 (A): CB 19.515 19.515 20.876 -1.361 RESID 38 (A): H 8.088 8.088 7.669 0.419 RESID 39 (D): N 116.841 116.841 121.312 -4.471 RESID 39 (D): HA 4.613 4.613 4.229 0.384 RESID 39 (D): C 176.150 176.150 177.669 -1.519 RESID 39 (D): CA 53.718 53.718 55.725 -2.007 RESID 39 (D): CB 38.660 38.660 38.547 0.113 RESID 39 (D): H 8.227 8.227 7.894 0.333 RESID 40 (A): N 132.040 132.040 122.372 9.668 RESID 40 (A): HA 4.176 4.176 4.014 0.162 RESID 40 (A): C 177.622 177.622 178.567 -0.945 RESID 40 (A): CA 54.476 54.476 54.607 -0.131 RESID 40 (A): CB 19.615 19.615 18.921 0.694 RESID 40 (A): H 8.234 8.234 8.497 -0.263 RESID 41 (N): N 112.590 112.590 115.027 -2.437 RESID 41 (N): HA 4.787 4.787 4.734 0.053 RESID 41 (N): C 174.023 174.023 174.239 -0.216 RESID 41 (N): CA 51.556 51.556 52.677 -1.121 RESID 41 (N): CB 36.952 36.952 38.485 -1.533 RESID 41 (N): H 7.773 7.773 8.412 -0.639 RESID 42 (A): N 120.067 120.067 122.036 -1.969 RESID 42 (A): HA 3.995 3.995 3.951 0.044 RESID 42 (A): C 175.449 175.449 177.572 -2.123 RESID 42 (A): CA 53.334 53.334 53.452 -0.118 RESID 42 (A): CB 17.114 17.114 17.318 -0.204 RESID 42 (A): H 7.826 7.826 7.372 0.454 RESID 43 (D): N 116.878 116.878 116.777 0.101 RESID 43 (D): HA 4.804 4.804 4.255 0.549 RESID 43 (D): C 178.263 178.263 176.686 1.577 RESID 43 (D): CA 52.957 52.957 53.685 -0.728 RESID 43 (D): CB 41.009 41.009 40.705 0.305 RESID 43 (D): H 8.054 8.054 8.343 -0.289 RESID 44 (Q): N 116.908 116.908 114.338 2.570 RESID 44 (Q): HA 3.813 3.813 3.932 -0.119 RESID 44 (Q): C 173.903 173.903 173.920 -0.017 RESID 44 (Q): CA 58.407 58.407 57.115 1.292 RESID 44 (Q): CB 25.863 25.863 27.197 -1.334 RESID 44 (Q): H 9.812 9.812 8.509 1.303 RESID 45 (H): N 116.093 116.093 112.907 3.186 RESID 45 (H): HA 4.691 4.691 4.931 -0.240 RESID 45 (H): C 172.739 172.739 173.995 -1.256 RESID 45 (H): CA 54.059 54.059 53.319 0.740 RESID 45 (H): CB 30.756 30.756 31.767 -1.011 RESID 45 (H): H 8.297 8.297 8.007 0.290 RESID 46 (L): N 127.499 127.499 121.740 5.759 RESID 46 (L): HA 5.390 5.390 4.987 0.403 RESID 46 (L): C 175.125 175.125 175.414 -0.289 RESID 46 (L): CA 53.152 53.152 54.552 -1.400 RESID 46 (L): CB 42.793 42.793 44.051 -1.258 RESID 46 (L): H 8.900 8.900 8.219 0.681 RESID 47 (D): N 126.851 126.851 123.840 3.011 RESID 47 (D): HA 5.139 5.139 4.918 0.221 RESID 47 (D): C 175.732 175.732 176.710 -0.978 RESID 47 (D): CA 54.130 54.130 52.354 1.776 RESID 47 (D): CB 41.943 41.943 43.589 -1.646 RESID 47 (D): H 9.149 9.149 8.254 0.895 RESID 48 (F): N 119.637 119.637 125.790 -6.153 RESID 48 (F): HA 3.546 3.546 3.693 -0.147 RESID 48 (F): C 175.740 175.740 176.874 -1.134 RESID 48 (F): CA 62.782 62.782 61.674 1.108 RESID 48 (F): CB 38.672 38.672 39.304 -0.632 RESID 48 (F): H 8.240 8.240 9.007 -0.767 RESID 49 (D): N 117.321 117.321 118.243 -0.922 RESID 49 (D): HA 4.256 4.256 4.138 0.118 RESID 49 (D): C 178.782 178.782 178.373 0.409 RESID 49 (D): CA 58.069 58.069 58.125 -0.056 RESID 49 (D): CB 40.422 40.422 40.783 -0.361 RESID 49 (D): H 8.548 8.548 8.219 0.329 RESID 50 (E): N 120.846 120.846 120.383 0.463 RESID 50 (E): HA 4.024 4.024 4.000 0.024 RESID 50 (E): C 179.413 179.413 178.615 0.798 RESID 50 (E): CA 59.225 59.225 59.162 0.063 RESID 50 (E): CB 29.976 29.976 29.817 0.159 RESID 50 (E): H 8.148 8.148 7.844 0.304 RESID 51 (W): N 121.220 121.220 120.143 1.077 RESID 51 (W): HA 4.102 4.102 4.315 -0.213 RESID 51 (W): C 174.989 174.989 177.855 -2.866 RESID 51 (W): CA 59.697 59.697 59.750 -0.053 RESID 51 (W): CB 30.331 30.331 29.318 1.013 RESID 51 (W): H 8.102 8.102 7.802 0.300 RESID 52 (R): N 117.403 117.403 120.374 -2.971 RESID 52 (R): HA 3.472 3.472 3.739 -0.267 RESID 52 (R): C 177.176 177.176 178.266 -1.090 RESID 52 (R): CA 59.421 59.421 58.783 0.638 RESID 52 (R): CB 29.386 29.386 30.271 -0.885 RESID 52 (R): H 8.829 8.829 7.885 0.944 RESID 53 (Q): N 116.854 116.854 117.815 -0.961 RESID 53 (Q): HA 3.928 3.928 3.991 -0.063 RESID 53 (Q): C 177.910 177.910 178.305 -0.395 RESID 53 (Q): CA 59.160 59.160 58.793 0.367 RESID 53 (Q): CB 28.214 28.214 28.694 -0.480 RESID 53 (Q): H 8.102 8.102 8.291 -0.189 RESID 54 (E): N 118.214 118.214 119.746 -1.532 RESID 54 (E): HA 4.035 4.035 3.974 0.061 RESID 54 (E): C 177.416 177.416 177.816 -0.400 RESID 54 (E): CA 58.554 58.554 59.042 -0.488 RESID 54 (E): CB 29.089 29.089 29.341 -0.252 RESID 54 (E): H 7.335 7.335 7.616 -0.281 RESID 55 (L): N 117.158 117.158 117.306 -0.148 RESID 55 (L): HA 3.719 3.719 3.993 -0.274 RESID 55 (L): C 179.531 179.531 179.248 0.283 RESID 55 (L): CA 58.197 58.197 56.947 1.250 RESID 55 (L): CB 40.950 40.950 41.486 -0.536 RESID 55 (L): H 7.808 7.808 7.521 0.287 RESID 56 (K): N 122.361 122.361 121.897 0.464 RESID 56 (K): HA 4.152 4.152 4.172 -0.020 RESID 56 (K): C 180.894 180.894 178.361 2.533 RESID 56 (K): CA 59.120 59.120 59.406 -0.286 RESID 56 (K): CB 30.939 30.939 32.255 -1.316 RESID 56 (K): H 9.053 9.053 7.699 1.354 RESID 57 (C): N 119.075 119.075 115.167 3.908 RESID 57 (C): HA 4.272 4.272 4.294 -0.022 RESID 57 (C): C 175.341 175.341 175.926 -0.585 RESID 57 (C): CA 62.333 62.333 59.804 2.529 RESID 57 (C): CB 26.138 26.138 26.772 -0.634 RESID 57 (C): H 7.613 7.613 7.749 -0.136 RESID 58 (R): N 117.365 117.365 120.546 -3.181 RESID 58 (R): HA 4.284 4.284 4.284 -0.000 RESID 58 (R): C 175.407 175.407 176.766 -1.359 RESID 58 (R): CA 56.137 56.137 54.137 2.000 RESID 58 (R): CB 31.128 31.128 28.697 2.432 RESID 58 (R): H 7.015 7.015 7.449 -0.434 RESID 59 (G): N 106.720 106.720 106.673 0.047 RESID 59 (G): C 174.308 174.308 174.201 0.107 RESID 59 (G): CA 45.858 45.858 45.118 0.740 RESID 59 (G): H 7.709 7.709 7.650 0.059 RESID 60 (H): N 119.631 119.631 119.657 -0.026 RESID 60 (H): HA 4.358 4.358 4.799 -0.441 RESID 60 (H): C 173.943 173.943 174.383 -0.440 RESID 60 (H): CA 56.935 56.935 54.331 2.604 RESID 60 (H): CB 31.979 31.979 30.896 1.083 RESID 60 (H): H 7.755 7.755 7.396 0.359 RESID 61 (A): N 124.465 124.465 124.316 0.149 RESID 61 (A): HA 4.401 4.401 4.382 0.019 RESID 61 (A): C 178.070 178.070 177.776 0.294 RESID 61 (A): CA 51.535 51.535 51.286 0.249 RESID 61 (A): CB 19.539 19.539 20.473 -0.934 RESID 61 (A): H 9.006 9.006 8.497 0.509 RESID 62 (D): N 122.759 122.759 120.269 2.490 RESID 62 (D): HA 4.352 4.352 4.395 -0.043 RESID 62 (D): C 177.766 177.766 178.192 -0.426 RESID 62 (D): CA 58.374 58.374 57.283 1.091 RESID 62 (D): CB 40.571 40.571 40.985 -0.414 RESID 62 (D): H 8.821 8.821 8.764 0.057 RESID 63 (A): N 119.694 119.694 121.896 -2.202 RESID 63 (A): HA 4.210 4.210 4.216 -0.006 RESID 63 (A): C 179.880 179.880 178.629 1.251 RESID 63 (A): CA 55.418 55.418 54.748 0.670 RESID 63 (A): CB 18.429 18.429 18.239 0.190 RESID 63 (A): H 8.954 8.954 8.102 0.852 RESID 64 (D): N 117.916 117.916 119.015 -1.099 RESID 64 (D): HA 4.653 4.653 4.456 0.197 RESID 64 (D): C 176.980 176.980 178.498 -1.518 RESID 64 (D): CA 57.036 57.036 57.174 -0.138 RESID 64 (D): CB 41.202 41.202 40.336 0.866 RESID 64 (D): H 7.099 7.099 8.544 -1.445 RESID 65 (I): N 120.397 120.397 119.232 1.165 RESID 65 (I): HA 3.586 3.586 3.984 -0.398 RESID 65 (I): C 178.703 178.703 177.319 1.384 RESID 65 (I): CA 66.401 66.401 63.458 2.943 RESID 65 (I): CB 38.499 38.499 38.472 0.027 RESID 65 (I): H 8.080 8.080 7.565 0.515 RESID 66 (E): N 117.963 117.963 120.832 -2.869 RESID 66 (E): HA 4.387 4.387 4.304 0.083 RESID 66 (E): C 177.375 177.375 178.262 -0.887 RESID 66 (E): CA 59.366 59.366 59.803 -0.437 RESID 66 (E): CB 30.049 30.049 29.501 0.548 RESID 66 (E): H 8.165 8.165 7.653 0.512 RESID 67 (A): N 120.960 120.960 121.791 -0.831 RESID 67 (A): HA 4.236 4.236 4.133 0.103 RESID 67 (A): C 180.744 180.744 180.130 0.614 RESID 67 (A): CA 55.636 55.636 55.274 0.362 RESID 67 (A): CB 18.831 18.831 18.256 0.575 RESID 67 (A): H 8.077 8.077 7.769 0.308 RESID 68 (V): N 117.138 117.138 114.060 3.078 RESID 68 (V): HA 3.888 3.888 3.736 0.152 RESID 68 (V): C 175.871 175.871 176.860 -0.989 RESID 68 (V): CA 66.475 66.475 65.228 1.247 RESID 68 (V): CB 32.470 32.470 31.891 0.579 RESID 68 (V): H 8.372 8.372 7.566 0.806 RESID 69 (F): N 118.918 118.918 122.610 -3.692 RESID 69 (F): HA 3.349 3.349 4.127 -0.777 RESID 69 (F): C 176.386 176.386 176.679 -0.293 RESID 69 (F): CA 62.485 62.485 60.515 1.970 RESID 69 (F): CB 40.002 40.002 39.445 0.557 RESID 69 (F): H 7.302 7.302 7.719 -0.417 RESID 70 (A): N 116.542 116.542 121.051 -4.509 RESID 70 (A): HA 4.118 4.118 3.831 0.287 RESID 70 (A): C 179.117 179.117 179.446 -0.329 RESID 70 (A): CA 54.509 54.509 54.606 -0.097 RESID 70 (A): CB 18.233 18.233 17.622 0.611 RESID 70 (A): H 8.567 8.567 8.766 -0.199 RESID 71 (K): N 116.072 116.072 117.533 -1.461 RESID 71 (K): HA 3.768 3.768 3.791 -0.023 RESID 71 (K): C 176.435 176.435 176.903 -0.468 RESID 71 (K): CA 58.544 58.544 58.077 0.467 RESID 71 (K): CB 32.317 32.317 31.650 0.667 RESID 71 (K): H 7.352 7.352 7.735 -0.383 RESID 72 (Y): N 113.508 113.508 113.970 -0.462 RESID 72 (Y): HA 4.243 4.243 4.419 -0.176 RESID 72 (Y): C 174.345 174.345 175.467 -1.122 RESID 72 (Y): CA 59.557 59.557 56.448 3.109 RESID 72 (Y): CB 39.485 39.485 38.492 0.993 RESID 72 (Y): H 6.797 6.797 7.325 -0.528 RESID 73 (D): N 121.763 121.763 121.161 0.602 RESID 73 (D): HA 4.600 4.600 4.646 -0.046 RESID 73 (D): C 177.003 177.003 176.906 0.097 RESID 73 (D): CA 52.501 52.501 52.309 0.192 RESID 73 (D): CB 39.143 39.143 38.608 0.535 RESID 73 (D): H 7.467 7.467 8.171 -0.704 RESID 74 (V): N 123.097 123.097 122.285 0.812 RESID 74 (V): HA 3.694 3.694 3.631 0.063 RESID 74 (V): C 177.063 177.063 177.214 -0.151 RESID 74 (V): CA 65.443 65.443 65.868 -0.425 RESID 74 (V): CB 31.830 31.830 31.613 0.217 RESID 74 (V): H 7.806 7.806 7.495 0.311 RESID 75 (D): N 115.890 115.890 116.502 -0.612 RESID 75 (D): HA 4.591 4.591 4.583 0.008 RESID 75 (D): C 177.265 177.265 177.187 0.078 RESID 75 (D): CA 52.888 52.888 54.573 -1.685 RESID 75 (D): CB 39.712 39.712 40.683 -0.971 RESID 75 (D): H 7.994 7.994 8.478 -0.484 RESID 76 (G): N 108.483 108.483 108.721 -0.238 RESID 76 (G): C 174.058 174.058 174.529 -0.471 RESID 76 (G): CA 47.482 47.482 45.889 1.593 RESID 76 (G): H 7.494 7.494 7.942 -0.448 RESID 77 (D): N 120.352 120.352 119.037 1.315 RESID 77 (D): HA 4.482 4.482 4.465 0.017 RESID 77 (D): C 175.620 175.620 177.099 -1.479 RESID 77 (D): CA 53.702 53.702 54.824 -1.122 RESID 77 (D): CB 40.157 40.157 40.900 -0.743 RESID 77 (D): H 8.169 8.169 8.327 -0.158 RESID 78 (R): N 115.656 115.656 114.568 1.088 RESID 78 (R): HA 3.867 3.867 4.091 -0.224 RESID 78 (R): C 174.695 174.695 173.830 0.865 RESID 78 (R): CA 55.788 55.788 57.463 -1.675 RESID 78 (R): CB 25.034 25.034 29.719 -4.685 RESID 78 (R): H 10.455 10.455 8.344 2.111 RESID 79 (V): N 118.797 118.797 111.273 7.524 RESID 79 (V): HA 4.678 4.678 4.750 -0.072 RESID 79 (V): C 174.286 174.286 174.527 -0.241 RESID 79 (V): CA 61.194 61.194 59.932 1.262 RESID 79 (V): CB 36.221 36.221 34.286 1.935 RESID 79 (V): H 8.031 8.031 7.287 0.744 RESID 80 (L): N 126.993 126.993 121.216 5.777 RESID 80 (L): HA 5.448 5.448 4.885 0.563 RESID 80 (L): C 176.805 176.805 175.587 1.218 RESID 80 (L): CA 52.343 52.343 53.892 -1.548 RESID 80 (L): CB 42.241 42.241 44.575 -2.334 RESID 80 (L): H 9.281 9.281 8.004 1.277 RESID 81 (D): N 130.050 130.050 123.860 6.190 RESID 81 (D): HA 4.399 4.399 4.912 -0.513 RESID 81 (D): C 174.998 174.998 177.764 -2.766 RESID 81 (D): CA 52.548 52.548 52.945 -0.397 RESID 81 (D): CB 40.266 40.266 42.667 -2.401 RESID 81 (D): H 9.641 9.641 8.436 1.205 RESID 82 (A): N 120.186 120.186 121.556 -1.370 RESID 82 (A): HA 3.877 3.877 3.922 -0.045 RESID 82 (A): C 179.744 179.744 179.631 0.113 RESID 82 (A): CA 56.312 56.312 55.164 1.148 RESID 82 (A): CB 18.493 18.493 18.818 -0.325 RESID 82 (A): H 8.685 8.685 8.682 0.003 RESID 83 (E): N 119.451 119.451 118.294 1.157 RESID 83 (E): HA 4.057 4.057 3.998 0.059 RESID 83 (E): C 179.015 179.015 178.550 0.465 RESID 83 (E): CA 59.688 59.688 59.276 0.412 RESID 83 (E): CB 29.435 29.435 29.410 0.025 RESID 83 (E): H 8.059 8.059 8.605 -0.546 RESID 84 (E): N 122.603 122.603 118.660 3.943 RESID 84 (E): HA 4.195 4.195 4.201 -0.006 RESID 84 (E): C 179.925 179.925 178.767 1.158 RESID 84 (E): CA 59.125 59.125 57.700 1.425 RESID 84 (E): CB 30.051 30.051 29.824 0.227 RESID 84 (E): H 8.833 8.833 7.830 1.003 RESID 85 (Q): N 116.738 116.738 120.011 -3.273 RESID 85 (Q): HA 3.646 3.646 3.917 -0.271 RESID 85 (Q): C 177.177 177.177 177.357 -0.180 RESID 85 (Q): CA 59.672 59.672 58.834 0.838 RESID 85 (Q): CB 30.205 30.205 28.627 1.578 RESID 85 (Q): H 8.661 8.661 8.068 0.593 RESID 86 (M): N 119.303 119.303 118.687 0.616 RESID 86 (M): HA 4.121 4.121 3.872 0.249 RESID 86 (M): C 178.198 178.198 177.080 1.118 RESID 86 (M): CA 58.602 58.602 58.938 -0.336 RESID 86 (M): CB 32.195 32.195 32.202 -0.007 RESID 86 (M): H 7.863 7.863 7.527 0.336 RESID 87 (K): N 120.999 120.999 118.807 2.192 RESID 87 (K): HA 4.080 4.080 3.843 0.237 RESID 87 (K): C 178.301 178.301 178.630 -0.329 RESID 87 (K): CA 59.559 59.559 59.288 0.270 RESID 87 (K): CB 32.134 32.134 32.087 0.046 RESID 87 (K): H 7.971 7.971 7.940 0.031 RESID 88 (M): N 120.163 120.163 118.843 1.320 RESID 88 (M): HA 3.152 3.152 3.938 -0.786 RESID 88 (M): C 176.828 176.828 177.828 -1.000 RESID 88 (M): CA 59.516 59.516 58.708 0.808 RESID 88 (M): CB 33.035 33.035 32.267 0.769 RESID 88 (M): H 7.725 7.725 7.402 0.323 RESID 89 (A): N 120.452 120.452 121.152 -0.700 RESID 89 (A): HA 3.816 3.816 3.894 -0.078 RESID 89 (A): C 179.877 179.877 179.732 0.145 RESID 89 (A): CA 55.585 55.585 55.377 0.208 RESID 89 (A): CB 17.914 17.914 17.916 -0.002 RESID 89 (A): H 8.520 8.520 7.864 0.656 RESID 90 (H): N 115.747 115.747 116.902 -1.155 RESID 90 (H): HA 4.399 4.399 4.328 0.071 RESID 90 (H): C 177.237 177.237 177.997 -0.760 RESID 90 (H): CA 58.572 58.572 57.023 1.549 RESID 90 (H): CB 28.553 28.553 28.823 -0.271 RESID 90 (H): H 8.152 8.152 8.210 -0.058 RESID 91 (D): N 122.050 122.050 120.033 2.017 RESID 91 (D): HA 4.505 4.505 4.498 0.007 RESID 91 (D): C 178.749 178.749 178.541 0.208 RESID 91 (D): CA 57.189 57.189 57.076 0.113 RESID 91 (D): CB 40.544 40.544 40.952 -0.408 RESID 91 (D): H 8.333 8.333 7.885 0.448 RESID 92 (L): N 119.993 119.993 119.651 0.342 RESID 92 (L): HA 4.008 4.008 4.072 -0.064 RESID 92 (L): C 177.901 177.901 179.176 -1.275 RESID 92 (L): CA 57.871 57.871 58.135 -0.264 RESID 92 (L): CB 41.528 41.528 41.872 -0.344 RESID 92 (L): H 8.593 8.593 8.112 0.481 RESID 93 (E): N 118.549 118.549 119.824 -1.275 RESID 93 (E): HA 3.991 3.991 4.059 -0.068 RESID 93 (E): C 178.558 178.558 179.313 -0.755 RESID 93 (E): CA 58.924 58.924 59.688 -0.764 RESID 93 (E): CB 29.191 29.191 29.337 -0.146 RESID 93 (E): H 7.818 7.818 8.465 -0.647 RESID 94 (G): N 106.996 106.996 107.594 -0.598 RESID 94 (G): C 175.242 175.242 176.143 -0.901 RESID 94 (G): CA 46.744 46.744 46.800 -0.056 RESID 94 (G): H 7.838 7.838 7.910 -0.072 RESID 95 (Q): N 120.723 120.723 121.475 -0.752 RESID 95 (Q): HA 4.228 4.228 3.930 0.298 RESID 95 (Q): C 177.468 177.468 178.343 -0.875 RESID 95 (Q): CA 57.927 57.927 58.985 -1.058 RESID 95 (Q): CB 29.300 29.300 28.590 0.710 RESID 95 (Q): H 8.022 8.022 7.961 0.061 RESID 96 (K): N 120.649 120.649 120.558 0.091 RESID 96 (K): HA 3.966 3.966 3.962 0.004 RESID 96 (K): C 177.012 177.012 179.102 -2.090 RESID 96 (K): CA 59.145 59.145 59.806 -0.661 RESID 96 (K): CB 32.530 32.530 32.495 0.035 RESID 96 (K): H 8.360 8.360 7.884 0.476 RESID 97 (S): N 114.589 114.589 114.404 0.185 RESID 97 (S): HA 4.323 4.323 4.412 -0.089 RESID 97 (S): C 175.141 175.141 176.800 -1.659 RESID 97 (S): CA 60.369 60.369 61.138 -0.769 RESID 97 (S): CB 63.300 63.300 63.177 0.123 RESID 97 (S): H 8.189 8.189 7.865 0.324 RESID 98 (D): N 121.767 121.767 122.308 -0.541 RESID 98 (D): HA 4.552 4.552 4.423 0.129 RESID 98 (D): C 177.274 177.274 178.162 -0.888 RESID 98 (D): CA 56.143 56.143 56.908 -0.765 RESID 98 (D): CB 40.952 40.952 41.003 -0.051 RESID 98 (D): H 8.084 8.084 8.451 -0.367 RESID 99 (L): N 120.708 120.708 120.810 -0.102 RESID 99 (L): HA 4.172 4.172 4.085 0.087 RESID 99 (L): C 177.628 177.628 177.881 -0.253 RESID 99 (L): CA 57.048 57.048 58.114 -1.066 RESID 99 (L): CB 42.017 42.017 42.000 0.017 RESID 99 (L): H 7.976 7.976 8.289 -0.313 RESID 100 (N): N 117.979 117.979 118.134 -0.155 RESID 100 (N): HA 4.597 4.597 4.377 0.220 RESID 100 (N): C 176.322 176.322 177.060 -0.738 RESID 100 (N): CA 54.742 54.742 55.982 -1.240 RESID 100 (N): CB 38.248 38.248 38.258 -0.010 RESID 100 (N): H 8.403 8.403 8.082 0.321 RESID 101 (N): N 119.113 119.113 118.421 0.692 RESID 101 (N): HA 4.631 4.631 4.555 0.076 RESID 101 (N): C 175.721 175.721 177.657 -1.936 RESID 101 (N): CA 54.642 54.642 55.962 -1.320 RESID 101 (N): CB 38.481 38.481 38.527 -0.046 RESID 101 (N): H 8.213 8.213 7.768 0.445 RESID 102 (Q): N 120.008 120.008 120.228 -0.220 RESID 102 (Q): HA 4.225 4.225 4.057 0.168 RESID 102 (Q): C 176.870 176.870 177.782 -0.912 RESID 102 (Q): CA 57.481 57.481 58.702 -1.220 RESID 102 (Q): CB 29.399 29.399 28.816 0.583 RESID 102 (Q): H 8.163 8.163 8.034 0.129 RESID 103 (L): N 121.333 121.333 114.793 6.540 RESID 103 (L): HA 4.209 4.209 4.451 -0.242 RESID 103 (L): C 177.379 177.379 176.086 1.293 RESID 103 (L): CA 56.212 56.212 54.213 1.999 RESID 103 (L): CB 42.200 42.200 42.120 0.080 RESID 103 (L): H 8.287 8.287 7.719 0.568 RESID 104 (A): N 122.897 122.897 121.975 0.922 RESID 104 (A): HA 4.251 4.251 4.008 0.243 RESID 104 (A): C 177.573 177.573 177.277 0.296 RESID 104 (A): CA 53.281 53.281 52.740 0.541 RESID 104 (A): CB 18.990 18.990 18.387 0.603 RESID 104 (A): H 7.949 7.949 7.618 0.331 RESID 105 (E): N 117.921 117.921 119.052 -1.131 RESID 105 (E): HA 4.278 4.278 4.173 0.105 RESID 105 (E): C 175.855 175.855 177.669 -1.814 RESID 105 (E): CA 56.654 56.654 57.602 -0.948 RESID 105 (E): CB 30.095 30.095 29.931 0.164 RESID 105 (E): H 7.961 7.961 8.610 -0.649 RESID 106 (L): N 121.805 121.805 119.660 2.145 RESID 106 (L): HA 4.345 4.345 3.920 0.425 RESID 106 (L): C 176.249 176.249 176.916 -0.667 RESID 106 (L): CA 55.314 55.314 56.405 -1.091 RESID 106 (L): CB 42.585 42.585 41.714 0.871 RESID 106 (L): H 7.919 7.919 7.835 0.084 N HA C CA CB H RESID 14 (L): 2.468 0.078 -0.460 0.216 -0.063 0.451 RESID 15 (V): 0.952 0.117 ----- -0.248 -1.810 0.152 RESID 16 (P): ----- 0.084 -0.107 -0.649 0.208 ----- RESID 17 (R): 1.790 0.089 0.456 0.078 -0.007 0.554 RESID 18 (G): 0.387 ----- -0.444 0.783 ----- 0.423 RESID 19 (S): -3.817 0.170 -1.337 0.338 0.232 -0.603 RESID 20 (H): -0.799 0.299 -2.135 -2.609 -0.436 -0.129 RESID 21 (M): 3.464 0.008 -2.641 -1.368 0.282 0.448 RESID 22 (A): 1.370 0.235 -1.956 -1.262 1.014 0.353 RESID 23 (S): 0.668 0.256 -1.151 -2.137 1.252 0.356 RESID 24 (K): 1.391 0.164 -1.512 -0.590 0.491 0.143 RESID 25 (R): 0.619 -0.073 -1.403 -0.272 -0.553 0.781 RESID 26 (D): 1.412 -0.001 -1.089 -0.988 -0.039 0.402 RESID 27 (K): -0.059 -0.084 -1.324 0.022 0.110 0.206 RESID 28 (I): -0.095 -0.083 -0.807 0.127 -0.020 0.381 RESID 29 (A): -0.492 0.515 0.609 -0.947 0.358 0.261 RESID 30 (D): 0.363 0.037 -1.016 0.674 1.824 -0.174 RESID 31 (I): -0.669 -0.156 -0.974 0.469 -0.749 0.639 RESID 32 (Q): -0.939 -0.102 0.389 0.664 1.092 -0.071 RESID 33 (E): 0.750 0.032 -0.472 0.180 -0.137 0.290 RESID 34 (A): 0.772 -0.091 0.001 0.348 0.215 0.804 RESID 35 (L): -2.106 -0.119 -1.627 1.064 0.256 0.556 RESID 36 (A): -3.250 0.247 -1.775 -1.493 0.747 -1.033 RESID 37 (H): -2.546 0.283 0.557 0.010 1.911 -0.719 RESID 38 (A): -2.710 -0.083 1.093 2.135 -1.361 0.419 RESID 39 (D): -4.471 0.384 -1.519 -2.007 0.113 0.333 RESID 40 (A): 9.668 0.162 -0.945 -0.131 0.694 -0.263 RESID 41 (N): -2.437 0.053 -0.216 -1.121 -1.533 -0.639 RESID 42 (A): -1.969 0.044 -2.123 -0.118 -0.204 0.454 RESID 43 (D): 0.101 0.549 1.577 -0.728 0.305 -0.289 RESID 44 (Q): 2.570 -0.119 -0.017 1.292 -1.334 1.303 RESID 45 (H): 3.186 -0.240 -1.256 0.740 -1.011 0.290 RESID 46 (L): 5.759 0.403 -0.289 -1.400 -1.258 0.681 RESID 47 (D): 3.011 0.221 -0.978 1.776 -1.646 0.895 RESID 48 (F): -6.153 -0.147 -1.134 1.108 -0.632 -0.767 RESID 49 (D): -0.922 0.118 0.409 -0.056 -0.361 0.329 RESID 50 (E): 0.463 0.024 0.798 0.063 0.159 0.304 RESID 51 (W): 1.077 -0.213 -2.866 -0.053 1.013 0.300 RESID 52 (R): -2.971 -0.267 -1.090 0.638 -0.885 0.944 RESID 53 (Q): -0.961 -0.063 -0.395 0.367 -0.480 -0.189 RESID 54 (E): -1.532 0.061 -0.400 -0.488 -0.252 -0.281 RESID 55 (L): -0.148 -0.274 0.283 1.250 -0.536 0.287 RESID 56 (K): 0.464 -0.020 2.533 -0.286 -1.316 1.354 RESID 57 (C): 3.908 -0.022 -0.585 2.529 -0.634 -0.136 RESID 58 (R): -3.181 -0.000 -1.359 2.000 2.432 -0.434 RESID 59 (G): 0.047 ----- 0.107 0.740 ----- 0.059 RESID 60 (H): -0.026 -0.441 -0.440 2.604 1.083 0.359 RESID 61 (A): 0.149 0.019 0.294 0.249 -0.934 0.509 RESID 62 (D): 2.490 -0.043 -0.426 1.091 -0.414 0.057 RESID 63 (A): -2.202 -0.006 1.251 0.670 0.190 0.852 RESID 64 (D): -1.099 0.197 -1.518 -0.138 0.866 -1.445 RESID 65 (I): 1.165 -0.398 1.384 2.943 0.027 0.515 RESID 66 (E): -2.869 0.083 -0.887 -0.437 0.548 0.512 RESID 67 (A): -0.831 0.103 0.614 0.362 0.575 0.308 RESID 68 (V): 3.078 0.152 -0.989 1.247 0.579 0.806 RESID 69 (F): -3.692 -0.777 -0.293 1.970 0.557 -0.417 RESID 70 (A): -4.509 0.287 -0.329 -0.097 0.611 -0.199 RESID 71 (K): -1.461 -0.023 -0.468 0.467 0.667 -0.383 RESID 72 (Y): -0.462 -0.176 -1.122 3.109 0.993 -0.528 RESID 73 (D): 0.602 -0.046 0.097 0.192 0.535 -0.704 RESID 74 (V): 0.812 0.063 -0.151 -0.425 0.217 0.311 RESID 75 (D): -0.612 0.008 0.078 -1.685 -0.971 -0.484 RESID 76 (G): -0.238 ----- -0.471 1.593 ----- -0.448 RESID 77 (D): 1.315 0.017 -1.479 -1.122 -0.743 -0.158 RESID 78 (R): 1.088 -0.224 0.865 -1.675 -4.685 2.111 RESID 79 (V): 7.524 -0.072 -0.241 1.262 1.935 0.744 RESID 80 (L): 5.777 0.563 1.218 -1.548 -2.334 1.277 RESID 81 (D): 6.190 -0.513 -2.766 -0.397 -2.401 1.205 RESID 82 (A): -1.370 -0.045 0.113 1.148 -0.325 0.003 RESID 83 (E): 1.157 0.059 0.465 0.412 0.025 -0.546 RESID 84 (E): 3.943 -0.006 1.158 1.425 0.227 1.003 RESID 85 (Q): -3.273 -0.271 -0.180 0.838 1.578 0.593 RESID 86 (M): 0.616 0.249 1.118 -0.336 -0.007 0.336 RESID 87 (K): 2.192 0.237 -0.329 0.270 0.046 0.031 RESID 88 (M): 1.320 -0.786 -1.000 0.808 0.769 0.323 RESID 89 (A): -0.700 -0.078 0.145 0.208 -0.002 0.656 RESID 90 (H): -1.155 0.071 -0.760 1.549 -0.271 -0.058 RESID 91 (D): 2.017 0.007 0.208 0.113 -0.408 0.448 RESID 92 (L): 0.342 -0.064 -1.275 -0.264 -0.344 0.481 RESID 93 (E): -1.275 -0.068 -0.755 -0.764 -0.146 -0.647 RESID 94 (G): -0.598 ----- -0.901 -0.056 ----- -0.072 RESID 95 (Q): -0.752 0.298 -0.875 -1.058 0.710 0.061 RESID 96 (K): 0.091 0.004 -2.090 -0.661 0.035 0.476 RESID 97 (S): 0.185 -0.089 -1.659 -0.769 0.123 0.324 RESID 98 (D): -0.541 0.129 -0.888 -0.765 -0.051 -0.367 RESID 99 (L): -0.102 0.087 -0.253 -1.066 0.017 -0.313 RESID 100 (N): -0.155 0.220 -0.738 -1.240 -0.010 0.321 RESID 101 (N): 0.692 0.076 -1.936 -1.320 -0.046 0.445 RESID 102 (Q): -0.220 0.168 -0.912 -1.220 0.583 0.129 RESID 103 (L): 6.540 -0.242 1.293 1.999 0.080 0.568 RESID 104 (A): 0.922 0.243 0.296 0.541 0.603 0.331 RESID 105 (E): -1.131 0.105 -1.814 -0.948 0.164 -0.649 RESID 106 (L): 2.145 0.425 -0.667 -1.091 0.871 0.084 DATA CS_STAT_INFO N RMS: 2.614 ppm Count: 93 Average Difference: -0.316 +/- 2.609 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 97 Average Difference: -0.038 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 1.144 ppm Count: 93 Average Difference: 0.516 +/- 1.026 ppm DATA CS_STAT_INFO CA RMS: 1.155 ppm Count: 94 Average Difference: -0.095 +/- 1.157 ppm DATA CS_STAT_INFO CB RMS: 1.004 ppm Count: 89 Average Difference: 0.016 +/- 1.010 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 93 Average Difference: -0.199 +/- 0.565 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.607 110.607 109.732 0.875 RESID 13 (G): C 173.208 173.208 174.245 -1.037 RESID 13 (G): CA 45.298 45.298 44.970 0.328 RESID 13 (G): H 8.394 8.394 8.000 0.394 RESID 14 (L): N 121.598 121.598 121.654 -0.056 RESID 14 (L): HA 4.348 4.348 4.342 0.006 RESID 14 (L): C 176.527 176.527 177.869 -1.342 RESID 14 (L): CA 55.160 55.160 54.396 0.764 RESID 14 (L): CB 42.475 42.475 42.050 0.425 RESID 14 (L): H 8.063 8.063 7.981 0.082 RESID 15 (V): N 122.437 122.437 123.329 -0.892 RESID 15 (V): HA 4.384 4.384 4.310 0.074 RESID 15 (V): CA 59.846 59.846 59.410 0.437 RESID 15 (V): CB 32.591 32.591 31.998 0.593 RESID 15 (V): H 8.103 8.103 8.151 -0.048 RESID 16 (P): HA 4.395 4.395 4.442 -0.047 RESID 16 (P): C 176.519 176.519 176.442 0.077 RESID 16 (P): CA 63.302 63.302 63.445 -0.143 RESID 16 (P): CB 32.120 32.120 32.053 0.067 RESID 17 (R): N 121.818 121.818 116.900 4.918 RESID 17 (R): HA 4.296 4.296 4.142 0.154 RESID 17 (R): C 176.609 176.609 175.618 0.991 RESID 17 (R): CA 56.689 56.689 56.480 0.209 RESID 17 (R): CB 30.802 30.802 28.332 2.470 RESID 17 (R): H 8.491 8.491 8.368 0.123 RESID 18 (G): N 109.904 109.904 107.600 2.304 RESID 18 (G): C 173.903 173.903 173.889 0.014 RESID 18 (G): CA 45.649 45.649 45.116 0.533 RESID 18 (G): H 8.526 8.526 8.108 0.418 RESID 19 (S): N 115.606 115.606 116.826 -1.220 RESID 19 (S): HA 4.375 4.375 4.547 -0.172 RESID 19 (S): C 174.629 174.629 173.914 0.715 RESID 19 (S): CA 59.087 59.087 57.644 1.443 RESID 19 (S): CB 63.703 63.703 64.726 -1.023 RESID 19 (S): H 8.143 8.143 8.172 -0.029 RESID 20 (H): N 120.215 120.215 123.278 -3.063 RESID 20 (H): HA 4.630 4.630 4.352 0.278 RESID 20 (H): C 175.272 175.272 176.896 -1.624 RESID 20 (H): CA 56.893 56.893 59.303 -2.410 RESID 20 (H): CB 29.460 29.460 30.090 -0.630 RESID 20 (H): H 8.291 8.291 8.794 -0.503 RESID 21 (M): N 120.799 120.799 118.493 2.306 RESID 21 (M): HA 4.265 4.265 4.190 0.075 RESID 21 (M): C 175.870 175.870 178.666 -2.796 RESID 21 (M): CA 57.111 57.111 57.997 -0.886 RESID 21 (M): CB 33.032 33.032 31.404 1.628 RESID 21 (M): H 8.246 8.246 8.467 -0.221 RESID 22 (A): N 123.852 123.852 121.680 2.172 RESID 22 (A): HA 4.177 4.177 4.025 0.152 RESID 22 (A): C 177.650 177.650 180.044 -2.394 RESID 22 (A): CA 53.925 53.925 55.227 -1.302 RESID 22 (A): CB 18.800 18.800 17.795 1.005 RESID 22 (A): H 8.336 8.336 8.283 0.053 RESID 23 (S): N 114.231 114.231 113.811 0.420 RESID 23 (S): HA 4.401 4.401 4.095 0.306 RESID 23 (S): C 175.352 175.352 176.791 -1.439 RESID 23 (S): CA 59.401 59.401 61.810 -2.409 RESID 23 (S): CB 63.755 63.755 62.841 0.914 RESID 23 (S): H 8.204 8.204 7.733 0.471 RESID 24 (K): N 123.227 123.227 120.650 2.577 RESID 24 (K): HA 4.122 4.122 3.924 0.198 RESID 24 (K): C 177.114 177.114 178.962 -1.848 RESID 24 (K): CA 58.925 58.925 59.238 -0.313 RESID 24 (K): CB 32.610 32.610 31.972 0.638 RESID 24 (K): H 8.230 8.230 7.391 0.839 RESID 25 (R): N 120.391 120.391 119.564 0.827 RESID 25 (R): HA 3.928 3.928 3.917 0.011 RESID 25 (R): C 177.079 177.079 178.076 -0.997 RESID 25 (R): CA 59.101 59.101 59.879 -0.778 RESID 25 (R): CB 29.590 29.590 30.141 -0.551 RESID 25 (R): H 8.292 8.292 7.915 0.377 RESID 26 (D): N 120.402 120.402 119.394 1.008 RESID 26 (D): HA 4.473 4.473 4.379 0.094 RESID 26 (D): C 177.245 177.245 178.339 -1.094 RESID 26 (D): CA 56.265 56.265 57.411 -1.146 RESID 26 (D): CB 40.426 40.426 40.771 -0.345 RESID 26 (D): H 8.260 8.260 8.451 -0.191 RESID 27 (K): N 121.884 121.884 119.565 2.319 RESID 27 (K): HA 4.176 4.176 4.034 0.142 RESID 27 (K): C 177.769 177.769 179.021 -1.252 RESID 27 (K): CA 59.566 59.566 59.989 -0.422 RESID 27 (K): CB 32.658 32.658 32.529 0.129 RESID 27 (K): H 8.075 8.075 8.044 0.031 RESID 28 (I): N 118.906 118.906 119.518 -0.612 RESID 28 (I): HA 3.656 3.656 3.648 0.008 RESID 28 (I): C 176.981 176.981 177.808 -0.827 RESID 28 (I): CA 64.838 64.838 65.069 -0.231 RESID 28 (I): CB 37.761 37.761 37.583 0.178 RESID 28 (I): H 8.029 8.029 7.602 0.427 RESID 29 (A): N 122.140 122.140 122.946 -0.806 RESID 29 (A): HA 4.377 4.377 3.926 0.451 RESID 29 (A): C 179.641 179.641 179.573 0.068 RESID 29 (A): CA 54.762 54.762 55.265 -0.503 RESID 29 (A): CB 18.241 18.241 18.117 0.124 RESID 29 (A): H 8.125 8.125 7.932 0.193 RESID 30 (D): N 118.264 118.264 118.950 -0.686 RESID 30 (D): HA 4.416 4.416 4.482 -0.066 RESID 30 (D): C 177.548 177.548 178.869 -1.321 RESID 30 (D): CA 57.411 57.411 57.586 -0.175 RESID 30 (D): CB 42.351 42.351 40.690 1.661 RESID 30 (D): H 8.032 8.032 8.180 -0.148 RESID 31 (I): N 119.877 119.877 120.691 -0.814 RESID 31 (I): HA 3.492 3.492 3.646 -0.154 RESID 31 (I): C 177.006 177.006 177.678 -0.672 RESID 31 (I): CA 64.957 64.957 64.659 0.298 RESID 31 (I): CB 37.176 37.176 38.060 -0.884 RESID 31 (I): H 8.011 8.011 8.346 -0.335 RESID 32 (Q): N 118.920 118.920 119.964 -1.044 RESID 32 (Q): HA 3.877 3.877 3.906 -0.029 RESID 32 (Q): C 178.977 178.977 177.846 1.131 RESID 32 (Q): CA 60.120 60.120 59.734 0.386 RESID 32 (Q): CB 29.352 29.352 28.573 0.779 RESID 32 (Q): H 8.545 8.545 8.770 -0.225 RESID 33 (E): N 120.014 120.014 120.124 -0.110 RESID 33 (E): HA 4.065 4.065 3.934 0.131 RESID 33 (E): C 178.491 178.491 178.732 -0.241 RESID 33 (E): CA 59.283 59.283 59.451 -0.168 RESID 33 (E): CB 29.168 29.168 29.546 -0.378 RESID 33 (E): H 8.081 8.081 7.595 0.486 RESID 34 (A): N 123.236 123.236 122.659 0.577 RESID 34 (A): HA 3.930 3.930 4.004 -0.074 RESID 34 (A): C 179.129 179.129 179.188 -0.059 RESID 34 (A): CA 55.367 55.367 55.044 0.323 RESID 34 (A): CB 18.810 18.810 18.317 0.493 RESID 34 (A): H 8.319 8.319 7.611 0.708 RESID 35 (L): N 117.635 117.635 119.637 -2.002 RESID 35 (L): HA 4.015 4.015 3.984 0.031 RESID 35 (L): C 177.772 177.772 179.201 -1.429 RESID 35 (L): CA 58.222 58.222 57.447 0.775 RESID 35 (L): CB 42.139 42.139 41.795 0.344 RESID 35 (L): H 8.384 8.384 7.519 0.865 RESID 36 (A): N 117.942 117.942 122.204 -4.262 RESID 36 (A): HA 4.234 4.234 3.952 0.282 RESID 36 (A): C 178.195 178.195 179.009 -0.814 RESID 36 (A): CA 53.510 53.510 55.017 -1.507 RESID 36 (A): CB 18.836 18.836 18.315 0.521 RESID 36 (A): H 7.339 7.339 8.087 -0.748 RESID 37 (H): N 114.226 114.226 116.998 -2.772 RESID 37 (H): HA 4.694 4.694 4.510 0.184 RESID 37 (H): C 174.813 174.813 174.984 -0.171 RESID 37 (H): CA 56.789 56.789 56.627 0.162 RESID 37 (H): CB 30.662 30.662 29.106 1.556 RESID 37 (H): H 7.760 7.760 8.299 -0.539 RESID 38 (A): N 119.065 119.065 121.953 -2.888 RESID 38 (A): HA 4.227 4.227 4.259 -0.032 RESID 38 (A): C 177.277 177.277 176.318 0.959 RESID 38 (A): CA 54.329 54.329 52.349 1.980 RESID 38 (A): CB 19.515 19.515 20.702 -1.187 RESID 38 (A): H 8.088 8.088 7.864 0.224 RESID 39 (D): N 116.841 116.841 119.696 -2.855 RESID 39 (D): HA 4.613 4.613 4.207 0.406 RESID 39 (D): C 176.150 176.150 176.710 -0.560 RESID 39 (D): CA 53.718 53.718 55.214 -1.496 RESID 39 (D): CB 38.660 38.660 38.422 0.237 RESID 39 (D): H 8.227 8.227 7.687 0.540 RESID 40 (A): N 132.040 132.040 123.421 8.619 RESID 40 (A): HA 4.176 4.176 3.907 0.269 RESID 40 (A): C 177.622 177.622 178.966 -1.344 RESID 40 (A): CA 54.476 54.476 54.679 -0.203 RESID 40 (A): CB 19.615 19.615 19.027 0.588 RESID 40 (A): H 8.234 8.234 8.583 -0.349 RESID 41 (N): N 112.590 112.590 115.476 -2.886 RESID 41 (N): HA 4.787 4.787 4.645 0.142 RESID 41 (N): C 174.023 174.023 174.198 -0.175 RESID 41 (N): CA 51.556 51.556 52.962 -1.406 RESID 41 (N): CB 36.952 36.952 38.494 -1.542 RESID 41 (N): H 7.773 7.773 8.388 -0.615 RESID 42 (A): N 120.067 120.067 120.164 -0.097 RESID 42 (A): HA 3.995 3.995 4.043 -0.048 RESID 42 (A): C 175.449 175.449 177.122 -1.673 RESID 42 (A): CA 53.334 53.334 53.070 0.264 RESID 42 (A): CB 17.114 17.114 16.951 0.163 RESID 42 (A): H 7.826 7.826 8.015 -0.189 RESID 43 (D): N 116.878 116.878 118.654 -1.776 RESID 43 (D): HA 4.804 4.804 4.538 0.266 RESID 43 (D): C 178.263 178.263 176.863 1.400 RESID 43 (D): CA 52.957 52.957 53.378 -0.421 RESID 43 (D): CB 41.009 41.009 41.789 -0.780 RESID 43 (D): H 8.054 8.054 8.389 -0.335 RESID 44 (Q): N 116.908 116.908 114.979 1.929 RESID 44 (Q): HA 3.813 3.813 4.065 -0.252 RESID 44 (Q): C 173.903 173.903 174.147 -0.244 RESID 44 (Q): CA 58.407 58.407 57.144 1.263 RESID 44 (Q): CB 25.863 25.863 26.719 -0.856 RESID 44 (Q): H 9.812 9.812 8.557 1.255 RESID 45 (H): N 116.093 116.093 112.915 3.178 RESID 45 (H): HA 4.691 4.691 4.926 -0.235 RESID 45 (H): C 172.739 172.739 174.234 -1.495 RESID 45 (H): CA 54.059 54.059 53.598 0.461 RESID 45 (H): CB 30.756 30.756 32.412 -1.656 RESID 45 (H): H 8.297 8.297 8.563 -0.266 RESID 46 (L): N 127.499 127.499 125.177 2.322 RESID 46 (L): HA 5.390 5.390 4.390 1.000 RESID 46 (L): C 175.125 175.125 175.733 -0.608 RESID 46 (L): CA 53.152 53.152 53.604 -0.452 RESID 46 (L): CB 42.793 42.793 40.588 2.205 RESID 46 (L): H 8.900 8.900 8.359 0.541 RESID 47 (D): N 126.851 126.851 124.318 2.533 RESID 47 (D): HA 5.139 5.139 4.810 0.329 RESID 47 (D): C 175.732 175.732 176.872 -1.140 RESID 47 (D): CA 54.130 54.130 52.364 1.766 RESID 47 (D): CB 41.943 41.943 43.517 -1.573 RESID 47 (D): H 9.149 9.149 7.702 1.447 RESID 48 (F): N 119.637 119.637 125.969 -6.332 RESID 48 (F): HA 3.546 3.546 3.763 -0.217 RESID 48 (F): C 175.740 175.740 176.827 -1.087 RESID 48 (F): CA 62.782 62.782 61.477 1.304 RESID 48 (F): CB 38.672 38.672 39.232 -0.560 RESID 48 (F): H 8.240 8.240 9.024 -0.784 RESID 49 (D): N 117.321 117.321 118.606 -1.285 RESID 49 (D): HA 4.256 4.256 4.218 0.038 RESID 49 (D): C 178.782 178.782 178.322 0.460 RESID 49 (D): CA 58.069 58.069 58.006 0.063 RESID 49 (D): CB 40.422 40.422 40.711 -0.289 RESID 49 (D): H 8.548 8.548 8.132 0.416 RESID 50 (E): N 120.846 120.846 121.381 -0.535 RESID 50 (E): HA 4.024 4.024 3.945 0.079 RESID 50 (E): C 179.413 179.413 178.610 0.803 RESID 50 (E): CA 59.225 59.225 59.047 0.178 RESID 50 (E): CB 29.976 29.976 29.701 0.275 RESID 50 (E): H 8.148 8.148 7.726 0.422 RESID 51 (W): N 121.220 121.220 121.243 -0.023 RESID 51 (W): HA 4.102 4.102 4.137 -0.035 RESID 51 (W): C 174.989 174.989 178.102 -3.113 RESID 51 (W): CA 59.697 59.697 60.794 -1.097 RESID 51 (W): CB 30.331 30.331 29.197 1.134 RESID 51 (W): H 8.102 8.102 7.809 0.293 RESID 52 (R): N 117.403 117.403 119.447 -2.044 RESID 52 (R): HA 3.472 3.472 3.554 -0.082 RESID 52 (R): C 177.176 177.176 178.640 -1.464 RESID 52 (R): CA 59.421 59.421 60.046 -0.625 RESID 52 (R): CB 29.386 29.386 30.016 -0.630 RESID 52 (R): H 8.829 8.829 8.371 0.458 RESID 53 (Q): N 116.854 116.854 117.252 -0.398 RESID 53 (Q): HA 3.928 3.928 3.906 0.022 RESID 53 (Q): C 177.910 177.910 178.159 -0.249 RESID 53 (Q): CA 59.160 59.160 58.995 0.165 RESID 53 (Q): CB 28.214 28.214 28.624 -0.410 RESID 53 (Q): H 8.102 8.102 8.302 -0.200 RESID 54 (E): N 118.214 118.214 120.077 -1.863 RESID 54 (E): HA 4.035 4.035 3.976 0.059 RESID 54 (E): C 177.416 177.416 178.900 -1.484 RESID 54 (E): CA 58.554 58.554 58.844 -0.290 RESID 54 (E): CB 29.089 29.089 29.303 -0.214 RESID 54 (E): H 7.335 7.335 7.929 -0.594 RESID 55 (L): N 117.158 117.158 119.039 -1.881 RESID 55 (L): HA 3.719 3.719 3.923 -0.204 RESID 55 (L): C 179.531 179.531 179.303 0.228 RESID 55 (L): CA 58.197 58.197 57.909 0.288 RESID 55 (L): CB 40.950 40.950 41.695 -0.745 RESID 55 (L): H 7.808 7.808 8.030 -0.222 RESID 56 (K): N 122.361 122.361 121.527 0.834 RESID 56 (K): HA 4.152 4.152 4.176 -0.024 RESID 56 (K): C 180.894 180.894 178.754 2.140 RESID 56 (K): CA 59.120 59.120 59.456 -0.337 RESID 56 (K): CB 30.939 30.939 32.131 -1.192 RESID 56 (K): H 9.053 9.053 8.206 0.847 RESID 57 (C): N 119.075 119.075 116.096 2.979 RESID 57 (C): HA 4.272 4.272 4.207 0.065 RESID 57 (C): C 175.341 175.341 176.127 -0.786 RESID 57 (C): CA 62.333 62.333 60.919 1.415 RESID 57 (C): CB 26.138 26.138 27.493 -1.355 RESID 57 (C): H 7.613 7.613 7.676 -0.063 RESID 58 (R): N 117.365 117.365 119.350 -1.985 RESID 58 (R): HA 4.284 4.284 4.260 0.024 RESID 58 (R): C 175.407 175.407 176.595 -1.188 RESID 58 (R): CA 56.137 56.137 54.105 2.033 RESID 58 (R): CB 31.128 31.128 28.621 2.507 RESID 58 (R): H 7.015 7.015 7.748 -0.733 RESID 59 (G): N 106.720 106.720 106.903 -0.183 RESID 59 (G): C 174.308 174.308 174.290 0.018 RESID 59 (G): CA 45.858 45.858 45.219 0.638 RESID 59 (G): H 7.709 7.709 7.674 0.035 RESID 60 (H): N 119.631 119.631 119.682 -0.051 RESID 60 (H): HA 4.358 4.358 4.800 -0.442 RESID 60 (H): C 173.943 173.943 174.442 -0.499 RESID 60 (H): CA 56.935 56.935 54.158 2.777 RESID 60 (H): CB 31.979 31.979 30.596 1.383 RESID 60 (H): H 7.755 7.755 7.353 0.402 RESID 61 (A): N 124.465 124.465 124.405 0.060 RESID 61 (A): HA 4.401 4.401 4.464 -0.063 RESID 61 (A): C 178.070 178.070 177.896 0.174 RESID 61 (A): CA 51.535 51.535 50.644 0.891 RESID 61 (A): CB 19.539 19.539 20.179 -0.640 RESID 61 (A): H 9.006 9.006 8.509 0.497 RESID 62 (D): N 122.759 122.759 118.951 3.808 RESID 62 (D): HA 4.352 4.352 4.519 -0.167 RESID 62 (D): C 177.766 177.766 177.533 0.233 RESID 62 (D): CA 58.374 58.374 56.853 1.521 RESID 62 (D): CB 40.571 40.571 40.605 -0.034 RESID 62 (D): H 8.821 8.821 8.739 0.082 RESID 63 (A): N 119.694 119.694 122.014 -2.320 RESID 63 (A): HA 4.210 4.210 4.253 -0.043 RESID 63 (A): C 179.880 179.880 178.876 1.004 RESID 63 (A): CA 55.418 55.418 54.429 0.989 RESID 63 (A): CB 18.429 18.429 19.190 -0.761 RESID 63 (A): H 8.954 8.954 7.922 1.032 RESID 64 (D): N 117.916 117.916 119.265 -1.349 RESID 64 (D): HA 4.653 4.653 4.432 0.221 RESID 64 (D): C 176.980 176.980 178.337 -1.357 RESID 64 (D): CA 57.036 57.036 57.174 -0.138 RESID 64 (D): CB 41.202 41.202 40.442 0.760 RESID 64 (D): H 7.099 7.099 8.583 -1.484 RESID 65 (I): N 120.397 120.397 115.172 5.225 RESID 65 (I): HA 3.586 3.586 4.067 -0.481 RESID 65 (I): C 178.703 178.703 177.731 0.972 RESID 65 (I): CA 66.401 66.401 64.303 2.098 RESID 65 (I): CB 38.499 38.499 37.922 0.577 RESID 65 (I): H 8.080 8.080 7.453 0.627 RESID 66 (E): N 117.963 117.963 121.361 -3.398 RESID 66 (E): HA 4.387 4.387 4.286 0.101 RESID 66 (E): C 177.375 177.375 178.445 -1.070 RESID 66 (E): CA 59.366 59.366 59.759 -0.393 RESID 66 (E): CB 30.049 30.049 29.512 0.536 RESID 66 (E): H 8.165 8.165 7.676 0.489 RESID 67 (A): N 120.960 120.960 121.595 -0.635 RESID 67 (A): HA 4.236 4.236 4.151 0.085 RESID 67 (A): C 180.744 180.744 180.111 0.633 RESID 67 (A): CA 55.636 55.636 55.340 0.296 RESID 67 (A): CB 18.831 18.831 18.349 0.482 RESID 67 (A): H 8.077 8.077 7.672 0.405 RESID 68 (V): N 117.138 117.138 114.183 2.955 RESID 68 (V): HA 3.888 3.888 3.789 0.099 RESID 68 (V): C 175.871 175.871 177.005 -1.134 RESID 68 (V): CA 66.475 66.475 65.325 1.150 RESID 68 (V): CB 32.470 32.470 31.943 0.527 RESID 68 (V): H 8.372 8.372 7.579 0.793 RESID 69 (F): N 118.918 118.918 122.130 -3.212 RESID 69 (F): HA 3.349 3.349 4.336 -0.987 RESID 69 (F): C 176.386 176.386 177.147 -0.761 RESID 69 (F): CA 62.485 62.485 60.818 1.667 RESID 69 (F): CB 40.002 40.002 39.242 0.760 RESID 69 (F): H 7.302 7.302 8.123 -0.821 RESID 70 (A): N 116.542 116.542 121.190 -4.648 RESID 70 (A): HA 4.118 4.118 3.902 0.216 RESID 70 (A): C 179.117 179.117 179.614 -0.497 RESID 70 (A): CA 54.509 54.509 55.046 -0.537 RESID 70 (A): CB 18.233 18.233 17.716 0.517 RESID 70 (A): H 8.567 8.567 8.803 -0.236 RESID 71 (K): N 116.072 116.072 118.259 -2.187 RESID 71 (K): HA 3.768 3.768 3.857 -0.089 RESID 71 (K): C 176.435 176.435 176.988 -0.553 RESID 71 (K): CA 58.544 58.544 58.271 0.273 RESID 71 (K): CB 32.317 32.317 32.058 0.259 RESID 71 (K): H 7.352 7.352 7.885 -0.533 RESID 72 (Y): N 113.508 113.508 113.618 -0.110 RESID 72 (Y): HA 4.243 4.243 4.443 -0.200 RESID 72 (Y): C 174.345 174.345 175.515 -1.170 RESID 72 (Y): CA 59.557 59.557 57.449 2.108 RESID 72 (Y): CB 39.485 39.485 39.091 0.394 RESID 72 (Y): H 6.797 6.797 7.616 -0.819 RESID 73 (D): N 121.763 121.763 121.554 0.209 RESID 73 (D): HA 4.600 4.600 4.700 -0.100 RESID 73 (D): C 177.003 177.003 176.923 0.080 RESID 73 (D): CA 52.501 52.501 52.311 0.190 RESID 73 (D): CB 39.143 39.143 38.959 0.184 RESID 73 (D): H 7.467 7.467 8.111 -0.644 RESID 74 (V): N 123.097 123.097 122.633 0.464 RESID 74 (V): HA 3.694 3.694 3.647 0.047 RESID 74 (V): C 177.063 177.063 177.045 0.018 RESID 74 (V): CA 65.443 65.443 65.553 -0.110 RESID 74 (V): CB 31.830 31.830 31.912 -0.082 RESID 74 (V): H 7.806 7.806 7.567 0.239 RESID 75 (D): N 115.890 115.890 118.161 -2.271 RESID 75 (D): HA 4.591 4.591 4.523 0.068 RESID 75 (D): C 177.265 177.265 177.275 -0.010 RESID 75 (D): CA 52.888 52.888 54.761 -1.873 RESID 75 (D): CB 39.712 39.712 40.542 -0.830 RESID 75 (D): H 7.994 7.994 8.219 -0.225 RESID 76 (G): N 108.483 108.483 108.032 0.451 RESID 76 (G): C 174.058 174.058 175.096 -1.038 RESID 76 (G): CA 47.482 47.482 45.971 1.511 RESID 76 (G): H 7.494 7.494 7.901 -0.407 RESID 77 (D): N 120.352 120.352 120.233 0.119 RESID 77 (D): HA 4.482 4.482 4.708 -0.226 RESID 77 (D): C 175.620 175.620 176.700 -1.080 RESID 77 (D): CA 53.702 53.702 53.855 -0.153 RESID 77 (D): CB 40.157 40.157 41.205 -1.048 RESID 77 (D): H 8.169 8.169 8.032 0.137 RESID 78 (R): N 115.656 115.656 116.336 -0.680 RESID 78 (R): HA 3.867 3.867 4.094 -0.227 RESID 78 (R): C 174.695 174.695 174.643 0.052 RESID 78 (R): CA 55.788 55.788 57.246 -1.458 RESID 78 (R): CB 25.034 25.034 28.169 -3.135 RESID 78 (R): H 10.455 10.455 8.596 1.859 RESID 79 (V): N 118.797 118.797 118.399 0.398 RESID 79 (V): HA 4.678 4.678 4.356 0.322 RESID 79 (V): C 174.286 174.286 174.023 0.263 RESID 79 (V): CA 61.194 61.194 60.755 0.439 RESID 79 (V): CB 36.221 36.221 33.942 2.279 RESID 79 (V): H 8.031 8.031 8.016 0.015 RESID 80 (L): N 126.993 126.993 130.268 -3.275 RESID 80 (L): HA 5.448 5.448 4.788 0.660 RESID 80 (L): C 176.805 176.805 175.522 1.283 RESID 80 (L): CA 52.343 52.343 53.492 -1.149 RESID 80 (L): CB 42.241 42.241 43.041 -0.800 RESID 80 (L): H 9.281 9.281 8.466 0.815 RESID 81 (D): N 130.050 130.050 125.172 4.878 RESID 81 (D): HA 4.399 4.399 4.778 -0.379 RESID 81 (D): C 174.998 174.998 177.156 -2.158 RESID 81 (D): CA 52.548 52.548 52.832 -0.284 RESID 81 (D): CB 40.266 40.266 41.668 -1.402 RESID 81 (D): H 9.641 9.641 8.471 1.170 RESID 82 (A): N 120.186 120.186 119.848 0.338 RESID 82 (A): HA 3.877 3.877 4.031 -0.154 RESID 82 (A): C 179.744 179.744 179.706 0.038 RESID 82 (A): CA 56.312 56.312 54.987 1.325 RESID 82 (A): CB 18.493 18.493 18.463 0.030 RESID 82 (A): H 8.685 8.685 8.812 -0.127 RESID 83 (E): N 119.451 119.451 117.670 1.781 RESID 83 (E): HA 4.057 4.057 4.063 -0.006 RESID 83 (E): C 179.015 179.015 178.885 0.130 RESID 83 (E): CA 59.688 59.688 59.389 0.299 RESID 83 (E): CB 29.435 29.435 29.160 0.275 RESID 83 (E): H 8.059 8.059 8.796 -0.737 RESID 84 (E): N 122.603 122.603 118.799 3.804 RESID 84 (E): HA 4.195 4.195 4.262 -0.067 RESID 84 (E): C 179.925 179.925 178.683 1.242 RESID 84 (E): CA 59.125 59.125 57.533 1.592 RESID 84 (E): CB 30.051 30.051 29.652 0.399 RESID 84 (E): H 8.833 8.833 7.944 0.889 RESID 85 (Q): N 116.738 116.738 120.180 -3.442 RESID 85 (Q): HA 3.646 3.646 3.971 -0.325 RESID 85 (Q): C 177.177 177.177 177.745 -0.568 RESID 85 (Q): CA 59.672 59.672 58.800 0.872 RESID 85 (Q): CB 30.205 30.205 28.604 1.601 RESID 85 (Q): H 8.661 8.661 7.635 1.026 RESID 86 (M): N 119.303 119.303 118.132 1.171 RESID 86 (M): HA 4.121 4.121 4.069 0.052 RESID 86 (M): C 178.198 178.198 178.137 0.061 RESID 86 (M): CA 58.602 58.602 59.564 -0.962 RESID 86 (M): CB 32.195 32.195 32.268 -0.073 RESID 86 (M): H 7.863 7.863 7.613 0.250 RESID 87 (K): N 120.999 120.999 119.782 1.217 RESID 87 (K): HA 4.080 4.080 4.063 0.017 RESID 87 (K): C 178.301 178.301 179.080 -0.779 RESID 87 (K): CA 59.559 59.559 59.557 0.002 RESID 87 (K): CB 32.134 32.134 32.025 0.109 RESID 87 (K): H 7.971 7.971 7.629 0.342 RESID 88 (M): N 120.163 120.163 118.453 1.710 RESID 88 (M): HA 3.152 3.152 3.842 -0.690 RESID 88 (M): C 176.828 176.828 178.153 -1.325 RESID 88 (M): CA 59.516 59.516 59.199 0.317 RESID 88 (M): CB 33.035 33.035 32.092 0.943 RESID 88 (M): H 7.725 7.725 7.541 0.184 RESID 89 (A): N 120.452 120.452 121.490 -1.038 RESID 89 (A): HA 3.816 3.816 3.888 -0.072 RESID 89 (A): C 179.877 179.877 179.346 0.531 RESID 89 (A): CA 55.585 55.585 55.398 0.187 RESID 89 (A): CB 17.914 17.914 17.641 0.273 RESID 89 (A): H 8.520 8.520 8.007 0.513 RESID 90 (H): N 115.747 115.747 119.168 -3.421 RESID 90 (H): HA 4.399 4.399 4.455 -0.056 RESID 90 (H): C 177.237 177.237 177.755 -0.518 RESID 90 (H): CA 58.572 58.572 60.069 -1.497 RESID 90 (H): CB 28.553 28.553 29.970 -1.417 RESID 90 (H): H 8.152 8.152 8.524 -0.372 RESID 91 (D): N 122.050 122.050 120.055 1.995 RESID 91 (D): HA 4.505 4.505 4.437 0.068 RESID 91 (D): C 178.749 178.749 178.665 0.084 RESID 91 (D): CA 57.189 57.189 57.287 -0.098 RESID 91 (D): CB 40.544 40.544 41.048 -0.504 RESID 91 (D): H 8.333 8.333 8.214 0.119 RESID 92 (L): N 119.993 119.993 119.829 0.164 RESID 92 (L): HA 4.008 4.008 4.024 -0.016 RESID 92 (L): C 177.901 177.901 179.397 -1.496 RESID 92 (L): CA 57.871 57.871 57.837 0.034 RESID 92 (L): CB 41.528 41.528 41.906 -0.378 RESID 92 (L): H 8.593 8.593 8.506 0.087 RESID 93 (E): N 118.549 118.549 119.397 -0.848 RESID 93 (E): HA 3.991 3.991 3.978 0.013 RESID 93 (E): C 178.558 178.558 179.330 -0.772 RESID 93 (E): CA 58.924 58.924 59.632 -0.708 RESID 93 (E): CB 29.191 29.191 29.258 -0.067 RESID 93 (E): H 7.818 7.818 8.759 -0.941 RESID 94 (G): N 106.996 106.996 107.441 -0.445 RESID 94 (G): C 175.242 175.242 176.075 -0.833 RESID 94 (G): CA 46.744 46.744 46.707 0.037 RESID 94 (G): H 7.838 7.838 7.710 0.128 RESID 95 (Q): N 120.723 120.723 121.627 -0.904 RESID 95 (Q): HA 4.228 4.228 4.017 0.211 RESID 95 (Q): C 177.468 177.468 178.499 -1.031 RESID 95 (Q): CA 57.927 57.927 58.708 -0.781 RESID 95 (Q): CB 29.300 29.300 28.593 0.707 RESID 95 (Q): H 8.022 8.022 7.793 0.229 RESID 96 (K): N 120.649 120.649 120.502 0.147 RESID 96 (K): HA 3.966 3.966 3.948 0.018 RESID 96 (K): C 177.012 177.012 178.743 -1.731 RESID 96 (K): CA 59.145 59.145 59.702 -0.557 RESID 96 (K): CB 32.530 32.530 32.364 0.166 RESID 96 (K): H 8.360 8.360 7.844 0.516 RESID 97 (S): N 114.589 114.589 115.931 -1.342 RESID 97 (S): HA 4.323 4.323 4.096 0.227 RESID 97 (S): C 175.141 175.141 176.756 -1.615 RESID 97 (S): CA 60.369 60.369 61.830 -1.461 RESID 97 (S): CB 63.300 63.300 62.985 0.315 RESID 97 (S): H 8.189 8.189 7.801 0.388 RESID 98 (D): N 121.767 121.767 122.595 -0.828 RESID 98 (D): HA 4.552 4.552 4.438 0.114 RESID 98 (D): C 177.274 177.274 178.643 -1.369 RESID 98 (D): CA 56.143 56.143 57.238 -1.095 RESID 98 (D): CB 40.952 40.952 40.581 0.371 RESID 98 (D): H 8.084 8.084 8.319 -0.235 RESID 99 (L): N 120.708 120.708 120.426 0.282 RESID 99 (L): HA 4.172 4.172 3.907 0.265 RESID 99 (L): C 177.628 177.628 178.733 -1.105 RESID 99 (L): CA 57.048 57.048 58.307 -1.259 RESID 99 (L): CB 42.017 42.017 41.779 0.238 RESID 99 (L): H 7.976 7.976 8.211 -0.235 RESID 100 (N): N 117.979 117.979 117.775 0.204 RESID 100 (N): HA 4.597 4.597 4.383 0.214 RESID 100 (N): C 176.322 176.322 177.545 -1.223 RESID 100 (N): CA 54.742 54.742 56.231 -1.489 RESID 100 (N): CB 38.248 38.248 38.091 0.157 RESID 100 (N): H 8.403 8.403 8.351 0.052 RESID 101 (N): N 119.113 119.113 118.775 0.338 RESID 101 (N): HA 4.631 4.631 4.534 0.097 RESID 101 (N): C 175.721 175.721 178.305 -2.584 RESID 101 (N): CA 54.642 54.642 55.785 -1.143 RESID 101 (N): CB 38.481 38.481 38.545 -0.064 RESID 101 (N): H 8.213 8.213 7.883 0.330 RESID 102 (Q): N 120.008 120.008 119.366 0.642 RESID 102 (Q): HA 4.225 4.225 4.032 0.193 RESID 102 (Q): C 176.870 176.870 177.431 -0.561 RESID 102 (Q): CA 57.481 57.481 58.581 -1.100 RESID 102 (Q): CB 29.399 29.399 28.704 0.695 RESID 102 (Q): H 8.163 8.163 8.074 0.089 RESID 103 (L): N 121.333 121.333 114.503 6.830 RESID 103 (L): HA 4.209 4.209 4.454 -0.244 RESID 103 (L): C 177.379 177.379 176.294 1.085 RESID 103 (L): CA 56.212 56.212 54.289 1.923 RESID 103 (L): CB 42.200 42.200 42.705 -0.505 RESID 103 (L): H 8.287 8.287 7.707 0.581 RESID 104 (A): N 122.897 122.897 122.834 0.063 RESID 104 (A): HA 4.251 4.251 3.954 0.297 RESID 104 (A): C 177.573 177.573 176.997 0.576 RESID 104 (A): CA 53.281 53.281 53.460 -0.179 RESID 104 (A): CB 18.990 18.990 18.248 0.742 RESID 104 (A): H 7.949 7.949 7.352 0.597 RESID 105 (E): N 117.921 117.921 116.079 1.842 RESID 105 (E): HA 4.278 4.278 4.035 0.243 RESID 105 (E): C 175.855 175.855 176.646 -0.791 RESID 105 (E): CA 56.654 56.654 57.240 -0.586 RESID 105 (E): CB 30.095 30.095 27.903 2.192 RESID 105 (E): H 7.961 7.961 8.358 -0.398 RESID 106 (L): N 121.805 121.805 123.368 -1.563 RESID 106 (L): HA 4.345 4.345 4.369 -0.024 RESID 106 (L): C 176.249 176.249 177.286 -1.037 RESID 106 (L): CA 55.314 55.314 54.679 0.635 RESID 106 (L): CB 42.585 42.585 40.743 1.842 RESID 106 (L): H 7.919 7.919 8.675 -0.756 N HA C CA CB H RESID 14 (L): -0.056 0.006 -1.342 0.764 0.425 0.082 RESID 15 (V): -0.892 0.074 ----- 0.437 0.593 -0.048 RESID 16 (P): ----- -0.047 0.077 -0.143 0.067 ----- RESID 17 (R): 4.918 0.154 0.991 0.209 2.470 0.123 RESID 18 (G): 2.304 ----- 0.014 0.533 ----- 0.418 RESID 19 (S): -1.220 -0.172 0.715 1.443 -1.023 -0.029 RESID 20 (H): -3.063 0.278 -1.624 -2.410 -0.630 -0.503 RESID 21 (M): 2.306 0.075 -2.796 -0.886 1.628 -0.221 RESID 22 (A): 2.172 0.152 -2.394 -1.302 1.005 0.053 RESID 23 (S): 0.420 0.306 -1.439 -2.409 0.914 0.471 RESID 24 (K): 2.577 0.198 -1.848 -0.313 0.638 0.839 RESID 25 (R): 0.827 0.011 -0.997 -0.778 -0.551 0.377 RESID 26 (D): 1.008 0.094 -1.094 -1.146 -0.345 -0.191 RESID 27 (K): 2.319 0.142 -1.252 -0.422 0.129 0.031 RESID 28 (I): -0.612 0.008 -0.827 -0.231 0.178 0.427 RESID 29 (A): -0.806 0.451 0.068 -0.503 0.124 0.193 RESID 30 (D): -0.686 -0.066 -1.321 -0.175 1.661 -0.148 RESID 31 (I): -0.814 -0.154 -0.672 0.298 -0.884 -0.335 RESID 32 (Q): -1.044 -0.029 1.131 0.386 0.779 -0.225 RESID 33 (E): -0.110 0.131 -0.241 -0.168 -0.378 0.486 RESID 34 (A): 0.577 -0.074 -0.059 0.323 0.493 0.708 RESID 35 (L): -2.002 0.031 -1.429 0.775 0.344 0.865 RESID 36 (A): -4.262 0.282 -0.814 -1.507 0.521 -0.748 RESID 37 (H): -2.772 0.184 -0.171 0.162 1.556 -0.539 RESID 38 (A): -2.888 -0.032 0.959 1.980 -1.187 0.224 RESID 39 (D): -2.855 0.406 -0.560 -1.496 0.237 0.540 RESID 40 (A): 8.619 0.269 -1.344 -0.203 0.588 -0.349 RESID 41 (N): -2.886 0.142 -0.175 -1.406 -1.542 -0.615 RESID 42 (A): -0.097 -0.048 -1.673 0.264 0.163 -0.189 RESID 43 (D): -1.776 0.266 1.400 -0.421 -0.780 -0.335 RESID 44 (Q): 1.929 -0.252 -0.244 1.263 -0.856 1.255 RESID 45 (H): 3.178 -0.235 -1.495 0.461 -1.656 -0.266 RESID 46 (L): 2.322 1.000 -0.608 -0.452 2.205 0.541 RESID 47 (D): 2.533 0.329 -1.140 1.766 -1.573 1.447 RESID 48 (F): -6.332 -0.217 -1.087 1.304 -0.560 -0.784 RESID 49 (D): -1.285 0.038 0.460 0.063 -0.289 0.416 RESID 50 (E): -0.535 0.079 0.803 0.178 0.275 0.422 RESID 51 (W): -0.023 -0.035 -3.113 -1.097 1.134 0.293 RESID 52 (R): -2.044 -0.082 -1.464 -0.625 -0.630 0.458 RESID 53 (Q): -0.398 0.022 -0.249 0.165 -0.410 -0.200 RESID 54 (E): -1.863 0.059 -1.484 -0.290 -0.214 -0.594 RESID 55 (L): -1.881 -0.204 0.228 0.288 -0.745 -0.222 RESID 56 (K): 0.834 -0.024 2.140 -0.337 -1.192 0.847 RESID 57 (C): 2.979 0.065 -0.786 1.415 -1.355 -0.063 RESID 58 (R): -1.985 0.024 -1.188 2.033 2.507 -0.733 RESID 59 (G): -0.183 ----- 0.018 0.638 ----- 0.035 RESID 60 (H): -0.051 -0.442 -0.499 2.777 1.383 0.402 RESID 61 (A): 0.060 -0.063 0.174 0.891 -0.640 0.497 RESID 62 (D): 3.808 -0.167 0.233 1.521 -0.034 0.082 RESID 63 (A): -2.320 -0.043 1.004 0.989 -0.761 1.032 RESID 64 (D): -1.349 0.221 -1.357 -0.138 0.760 -1.484 RESID 65 (I): 5.225 -0.481 0.972 2.098 0.577 0.627 RESID 66 (E): -3.398 0.101 -1.070 -0.393 0.536 0.489 RESID 67 (A): -0.635 0.085 0.633 0.296 0.482 0.405 RESID 68 (V): 2.955 0.099 -1.134 1.150 0.527 0.793 RESID 69 (F): -3.212 -0.987 -0.761 1.667 0.760 -0.821 RESID 70 (A): -4.648 0.216 -0.497 -0.537 0.517 -0.236 RESID 71 (K): -2.187 -0.089 -0.553 0.273 0.259 -0.533 RESID 72 (Y): -0.110 -0.200 -1.170 2.108 0.394 -0.819 RESID 73 (D): 0.209 -0.100 0.080 0.190 0.184 -0.644 RESID 74 (V): 0.464 0.047 0.018 -0.110 -0.082 0.239 RESID 75 (D): -2.271 0.068 -0.010 -1.873 -0.830 -0.225 RESID 76 (G): 0.451 ----- -1.038 1.511 ----- -0.407 RESID 77 (D): 0.119 -0.226 -1.080 -0.153 -1.048 0.137 RESID 78 (R): -0.680 -0.227 0.052 -1.458 -3.135 1.859 RESID 79 (V): 0.398 0.322 0.263 0.439 2.279 0.015 RESID 80 (L): -3.275 0.660 1.283 -1.149 -0.800 0.815 RESID 81 (D): 4.878 -0.379 -2.158 -0.284 -1.402 1.170 RESID 82 (A): 0.338 -0.154 0.038 1.325 0.030 -0.127 RESID 83 (E): 1.781 -0.006 0.130 0.299 0.275 -0.737 RESID 84 (E): 3.804 -0.067 1.242 1.592 0.399 0.889 RESID 85 (Q): -3.442 -0.325 -0.568 0.872 1.601 1.026 RESID 86 (M): 1.171 0.052 0.061 -0.962 -0.073 0.250 RESID 87 (K): 1.217 0.017 -0.779 0.002 0.109 0.342 RESID 88 (M): 1.710 -0.690 -1.325 0.317 0.943 0.184 RESID 89 (A): -1.038 -0.072 0.531 0.187 0.273 0.513 RESID 90 (H): -3.421 -0.056 -0.518 -1.497 -1.417 -0.372 RESID 91 (D): 1.995 0.068 0.084 -0.098 -0.504 0.119 RESID 92 (L): 0.164 -0.016 -1.496 0.034 -0.378 0.087 RESID 93 (E): -0.848 0.013 -0.772 -0.708 -0.067 -0.941 RESID 94 (G): -0.445 ----- -0.833 0.037 ----- 0.128 RESID 95 (Q): -0.904 0.211 -1.031 -0.781 0.707 0.229 RESID 96 (K): 0.147 0.018 -1.731 -0.557 0.166 0.516 RESID 97 (S): -1.342 0.227 -1.615 -1.461 0.315 0.388 RESID 98 (D): -0.828 0.114 -1.369 -1.095 0.371 -0.235 RESID 99 (L): 0.282 0.265 -1.105 -1.259 0.238 -0.235 RESID 100 (N): 0.204 0.214 -1.223 -1.489 0.157 0.052 RESID 101 (N): 0.338 0.097 -2.584 -1.143 -0.064 0.330 RESID 102 (Q): 0.642 0.193 -0.561 -1.100 0.695 0.089 RESID 103 (L): 6.830 -0.244 1.085 1.923 -0.505 0.581 RESID 104 (A): 0.063 0.297 0.576 -0.179 0.742 0.597 RESID 105 (E): 1.842 0.243 -0.791 -0.586 2.192 -0.398 RESID 106 (L): -1.563 -0.024 -1.037 0.635 1.842 -0.756 DATA CS_STAT_INFO N RMS: 2.434 ppm Count: 93 Average Difference: -0.005 +/- 2.447 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 97 Average Difference: -0.041 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 1.132 ppm Count: 93 Average Difference: 0.550 +/- 0.995 ppm DATA CS_STAT_INFO CA RMS: 1.061 ppm Count: 94 Average Difference: -0.031 +/- 1.067 ppm DATA CS_STAT_INFO CB RMS: 1.009 ppm Count: 89 Average Difference: -0.133 +/- 1.006 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 93 Average Difference: -0.113 +/- 0.574 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.607 110.607 109.555 1.052 RESID 13 (G): C 173.208 173.208 173.643 -0.435 RESID 13 (G): CA 45.298 45.298 45.636 -0.338 RESID 13 (G): H 8.394 8.394 7.933 0.461 RESID 14 (L): N 121.598 121.598 120.537 1.061 RESID 14 (L): HA 4.348 4.348 4.340 0.008 RESID 14 (L): C 176.527 176.527 177.879 -1.352 RESID 14 (L): CA 55.160 55.160 55.463 -0.303 RESID 14 (L): CB 42.475 42.475 42.075 0.399 RESID 14 (L): H 8.063 8.063 8.187 -0.124 RESID 15 (V): N 122.437 122.437 116.521 5.916 RESID 15 (V): HA 4.384 4.384 4.138 0.246 RESID 15 (V): CA 59.846 59.846 60.349 -0.503 RESID 15 (V): CB 32.591 32.591 31.271 1.320 RESID 15 (V): H 8.103 8.103 7.585 0.518 RESID 16 (P): HA 4.395 4.395 4.344 0.051 RESID 16 (P): C 176.519 176.519 176.528 -0.009 RESID 16 (P): CA 63.302 63.302 63.418 -0.116 RESID 16 (P): CB 32.120 32.120 32.142 -0.022 RESID 17 (R): N 121.818 121.818 123.813 -1.995 RESID 17 (R): HA 4.296 4.296 4.155 0.141 RESID 17 (R): C 176.609 176.609 176.769 -0.160 RESID 17 (R): CA 56.689 56.689 57.459 -0.770 RESID 17 (R): CB 30.802 30.802 30.687 0.115 RESID 17 (R): H 8.491 8.491 8.373 0.118 RESID 18 (G): N 109.904 109.904 111.784 -1.880 RESID 18 (G): C 173.903 173.903 173.716 0.187 RESID 18 (G): CA 45.649 45.649 45.058 0.591 RESID 18 (G): H 8.526 8.526 8.498 0.028 RESID 19 (S): N 115.606 115.606 114.616 0.990 RESID 19 (S): HA 4.375 4.375 4.048 0.327 RESID 19 (S): C 174.629 174.629 174.234 0.395 RESID 19 (S): CA 59.087 59.087 58.958 0.129 RESID 19 (S): CB 63.703 63.703 62.454 1.249 RESID 19 (S): H 8.143 8.143 8.352 -0.209 RESID 20 (H): N 120.215 120.215 115.640 4.575 RESID 20 (H): HA 4.630 4.630 4.555 0.075 RESID 20 (H): C 175.272 175.272 175.002 0.270 RESID 20 (H): CA 56.893 56.893 53.886 3.007 RESID 20 (H): CB 29.460 29.460 27.044 2.416 RESID 20 (H): H 8.291 8.291 7.839 0.452 RESID 21 (M): N 120.799 120.799 120.163 0.636 RESID 21 (M): HA 4.265 4.265 4.221 0.044 RESID 21 (M): C 175.870 175.870 177.812 -1.942 RESID 21 (M): CA 57.111 57.111 56.799 0.312 RESID 21 (M): CB 33.032 33.032 30.880 2.152 RESID 21 (M): H 8.246 8.246 8.535 -0.289 RESID 22 (A): N 123.852 123.852 121.582 2.270 RESID 22 (A): HA 4.177 4.177 4.000 0.177 RESID 22 (A): C 177.650 177.650 179.587 -1.937 RESID 22 (A): CA 53.925 53.925 55.291 -1.366 RESID 22 (A): CB 18.800 18.800 17.899 0.901 RESID 22 (A): H 8.336 8.336 8.583 -0.247 RESID 23 (S): N 114.231 114.231 113.468 0.763 RESID 23 (S): HA 4.401 4.401 4.138 0.263 RESID 23 (S): C 175.352 175.352 176.502 -1.150 RESID 23 (S): CA 59.401 59.401 61.572 -2.171 RESID 23 (S): CB 63.755 63.755 62.413 1.342 RESID 23 (S): H 8.204 8.204 7.873 0.331 RESID 24 (K): N 123.227 123.227 123.028 0.199 RESID 24 (K): HA 4.122 4.122 3.984 0.138 RESID 24 (K): C 177.114 177.114 178.616 -1.502 RESID 24 (K): CA 58.925 58.925 59.374 -0.450 RESID 24 (K): CB 32.610 32.610 32.229 0.381 RESID 24 (K): H 8.230 8.230 7.365 0.865 RESID 25 (R): N 120.391 120.391 118.492 1.899 RESID 25 (R): HA 3.928 3.928 4.031 -0.103 RESID 25 (R): C 177.079 177.079 178.248 -1.169 RESID 25 (R): CA 59.101 59.101 59.386 -0.285 RESID 25 (R): CB 29.590 29.590 30.125 -0.535 RESID 25 (R): H 8.292 8.292 7.694 0.599 RESID 26 (D): N 120.402 120.402 118.923 1.479 RESID 26 (D): HA 4.473 4.473 4.383 0.090 RESID 26 (D): C 177.245 177.245 178.379 -1.134 RESID 26 (D): CA 56.265 56.265 57.219 -0.955 RESID 26 (D): CB 40.426 40.426 40.668 -0.242 RESID 26 (D): H 8.260 8.260 7.895 0.365 RESID 27 (K): N 121.884 121.884 119.477 2.407 RESID 27 (K): HA 4.176 4.176 4.055 0.121 RESID 27 (K): C 177.769 177.769 178.943 -1.174 RESID 27 (K): CA 59.566 59.566 59.465 0.101 RESID 27 (K): CB 32.658 32.658 32.210 0.448 RESID 27 (K): H 8.075 8.075 7.772 0.303 RESID 28 (I): N 118.906 118.906 119.633 -0.727 RESID 28 (I): HA 3.656 3.656 3.658 -0.002 RESID 28 (I): C 176.981 176.981 177.714 -0.733 RESID 28 (I): CA 64.838 64.838 65.346 -0.508 RESID 28 (I): CB 37.761 37.761 37.672 0.089 RESID 28 (I): H 8.029 8.029 7.539 0.490 RESID 29 (A): N 122.140 122.140 122.037 0.103 RESID 29 (A): HA 4.377 4.377 3.995 0.382 RESID 29 (A): C 179.641 179.641 179.512 0.129 RESID 29 (A): CA 54.762 54.762 54.934 -0.172 RESID 29 (A): CB 18.241 18.241 18.234 0.007 RESID 29 (A): H 8.125 8.125 8.120 0.005 RESID 30 (D): N 118.264 118.264 119.041 -0.777 RESID 30 (D): HA 4.416 4.416 4.558 -0.142 RESID 30 (D): C 177.548 177.548 178.325 -0.777 RESID 30 (D): CA 57.411 57.411 56.871 0.540 RESID 30 (D): CB 42.351 42.351 40.868 1.483 RESID 30 (D): H 8.032 8.032 7.999 0.033 RESID 31 (I): N 119.877 119.877 120.882 -1.005 RESID 31 (I): HA 3.492 3.492 3.646 -0.154 RESID 31 (I): C 177.006 177.006 177.594 -0.588 RESID 31 (I): CA 64.957 64.957 64.317 0.640 RESID 31 (I): CB 37.176 37.176 38.165 -0.989 RESID 31 (I): H 8.011 8.011 8.180 -0.169 RESID 32 (Q): N 118.920 118.920 119.924 -1.004 RESID 32 (Q): HA 3.877 3.877 3.926 -0.049 RESID 32 (Q): C 178.977 178.977 177.698 1.279 RESID 32 (Q): CA 60.120 60.120 59.815 0.305 RESID 32 (Q): CB 29.352 29.352 28.576 0.776 RESID 32 (Q): H 8.545 8.545 8.818 -0.273 RESID 33 (E): N 120.014 120.014 119.677 0.337 RESID 33 (E): HA 4.065 4.065 3.867 0.198 RESID 33 (E): C 178.491 178.491 178.642 -0.151 RESID 33 (E): CA 59.283 59.283 59.069 0.214 RESID 33 (E): CB 29.168 29.168 29.249 -0.081 RESID 33 (E): H 8.081 8.081 7.587 0.494 RESID 34 (A): N 123.236 123.236 122.350 0.886 RESID 34 (A): HA 3.930 3.930 3.965 -0.035 RESID 34 (A): C 179.129 179.129 179.118 0.011 RESID 34 (A): CA 55.367 55.367 55.015 0.352 RESID 34 (A): CB 18.810 18.810 18.308 0.502 RESID 34 (A): H 8.319 8.319 7.506 0.813 RESID 35 (L): N 117.635 117.635 119.449 -1.814 RESID 35 (L): HA 4.015 4.015 3.951 0.064 RESID 35 (L): C 177.772 177.772 179.133 -1.361 RESID 35 (L): CA 58.222 58.222 58.101 0.121 RESID 35 (L): CB 42.139 42.139 42.185 -0.046 RESID 35 (L): H 8.384 8.384 7.486 0.898 RESID 36 (A): N 117.942 117.942 121.996 -4.054 RESID 36 (A): HA 4.234 4.234 4.042 0.192 RESID 36 (A): C 178.195 178.195 179.472 -1.277 RESID 36 (A): CA 53.510 53.510 54.873 -1.363 RESID 36 (A): CB 18.836 18.836 18.636 0.200 RESID 36 (A): H 7.339 7.339 8.367 -1.028 RESID 37 (H): N 114.226 114.226 115.747 -1.521 RESID 37 (H): HA 4.694 4.694 4.561 0.133 RESID 37 (H): C 174.813 174.813 174.963 -0.150 RESID 37 (H): CA 56.789 56.789 56.681 0.108 RESID 37 (H): CB 30.662 30.662 28.074 2.588 RESID 37 (H): H 7.760 7.760 8.788 -1.028 RESID 38 (A): N 119.065 119.065 121.053 -1.988 RESID 38 (A): HA 4.227 4.227 4.402 -0.175 RESID 38 (A): C 177.277 177.277 176.275 1.002 RESID 38 (A): CA 54.329 54.329 52.346 1.983 RESID 38 (A): CB 19.515 19.515 20.907 -1.392 RESID 38 (A): H 8.088 8.088 7.870 0.218 RESID 39 (D): N 116.841 116.841 119.922 -3.081 RESID 39 (D): HA 4.613 4.613 4.211 0.402 RESID 39 (D): C 176.150 176.150 176.935 -0.785 RESID 39 (D): CA 53.718 53.718 55.252 -1.534 RESID 39 (D): CB 38.660 38.660 38.356 0.304 RESID 39 (D): H 8.227 8.227 7.732 0.495 RESID 40 (A): N 132.040 132.040 123.499 8.541 RESID 40 (A): HA 4.176 4.176 3.946 0.230 RESID 40 (A): C 177.622 177.622 179.104 -1.482 RESID 40 (A): CA 54.476 54.476 54.488 -0.012 RESID 40 (A): CB 19.615 19.615 19.000 0.615 RESID 40 (A): H 8.234 8.234 8.621 -0.387 RESID 41 (N): N 112.590 112.590 115.438 -2.848 RESID 41 (N): HA 4.787 4.787 4.613 0.174 RESID 41 (N): C 174.023 174.023 174.615 -0.592 RESID 41 (N): CA 51.556 51.556 53.042 -1.486 RESID 41 (N): CB 36.952 36.952 38.319 -1.367 RESID 41 (N): H 7.773 7.773 8.423 -0.650 RESID 42 (A): N 120.067 120.067 120.685 -0.618 RESID 42 (A): HA 3.995 3.995 4.041 -0.046 RESID 42 (A): C 175.449 175.449 177.004 -1.555 RESID 42 (A): CA 53.334 53.334 53.289 0.044 RESID 42 (A): CB 17.114 17.114 17.660 -0.546 RESID 42 (A): H 7.826 7.826 8.165 -0.339 RESID 43 (D): N 116.878 116.878 117.941 -1.063 RESID 43 (D): HA 4.804 4.804 4.558 0.246 RESID 43 (D): C 178.263 178.263 176.874 1.389 RESID 43 (D): CA 52.957 52.957 53.451 -0.494 RESID 43 (D): CB 41.009 41.009 41.129 -0.120 RESID 43 (D): H 8.054 8.054 8.443 -0.389 RESID 44 (Q): N 116.908 116.908 117.704 -0.796 RESID 44 (Q): HA 3.813 3.813 4.037 -0.224 RESID 44 (Q): C 173.903 173.903 173.844 0.059 RESID 44 (Q): CA 58.407 58.407 57.167 1.240 RESID 44 (Q): CB 25.863 25.863 28.034 -2.171 RESID 44 (Q): H 9.812 9.812 8.436 1.376 RESID 45 (H): N 116.093 116.093 116.570 -0.477 RESID 45 (H): HA 4.691 4.691 4.806 -0.115 RESID 45 (H): C 172.739 172.739 174.241 -1.502 RESID 45 (H): CA 54.059 54.059 54.569 -0.510 RESID 45 (H): CB 30.756 30.756 31.804 -1.048 RESID 45 (H): H 8.297 8.297 7.893 0.404 RESID 46 (L): N 127.499 127.499 129.630 -2.131 RESID 46 (L): HA 5.390 5.390 4.877 0.513 RESID 46 (L): C 175.125 175.125 176.055 -0.930 RESID 46 (L): CA 53.152 53.152 54.230 -1.078 RESID 46 (L): CB 42.793 42.793 41.702 1.091 RESID 46 (L): H 8.900 8.900 8.203 0.697 RESID 47 (D): N 126.851 126.851 123.349 3.502 RESID 47 (D): HA 5.139 5.139 5.124 0.015 RESID 47 (D): C 175.732 175.732 177.011 -1.279 RESID 47 (D): CA 54.130 54.130 52.965 1.165 RESID 47 (D): CB 41.943 41.943 42.998 -1.056 RESID 47 (D): H 9.149 9.149 8.175 0.974 RESID 48 (F): N 119.637 119.637 124.007 -4.370 RESID 48 (F): HA 3.546 3.546 3.639 -0.093 RESID 48 (F): C 175.740 175.740 176.378 -0.638 RESID 48 (F): CA 62.782 62.782 62.406 0.376 RESID 48 (F): CB 38.672 38.672 39.088 -0.416 RESID 48 (F): H 8.240 8.240 9.223 -0.983 RESID 49 (D): N 117.321 117.321 117.368 -0.047 RESID 49 (D): HA 4.256 4.256 4.299 -0.043 RESID 49 (D): C 178.782 178.782 179.051 -0.269 RESID 49 (D): CA 58.069 58.069 58.069 -0.000 RESID 49 (D): CB 40.422 40.422 39.855 0.567 RESID 49 (D): H 8.548 8.548 8.762 -0.214 RESID 50 (E): N 120.846 120.846 121.047 -0.201 RESID 50 (E): HA 4.024 4.024 4.022 0.002 RESID 50 (E): C 179.413 179.413 178.662 0.751 RESID 50 (E): CA 59.225 59.225 59.189 0.036 RESID 50 (E): CB 29.976 29.976 29.789 0.187 RESID 50 (E): H 8.148 8.148 7.948 0.200 RESID 51 (W): N 121.220 121.220 119.897 1.323 RESID 51 (W): HA 4.102 4.102 4.307 -0.205 RESID 51 (W): C 174.989 174.989 178.220 -3.231 RESID 51 (W): CA 59.697 59.697 59.864 -0.167 RESID 51 (W): CB 30.331 30.331 29.330 1.001 RESID 51 (W): H 8.102 8.102 7.796 0.306 RESID 52 (R): N 117.403 117.403 120.700 -3.297 RESID 52 (R): HA 3.472 3.472 3.734 -0.262 RESID 52 (R): C 177.176 177.176 178.020 -0.844 RESID 52 (R): CA 59.421 59.421 59.198 0.223 RESID 52 (R): CB 29.386 29.386 30.189 -0.803 RESID 52 (R): H 8.829 8.829 8.065 0.764 RESID 53 (Q): N 116.854 116.854 118.511 -1.657 RESID 53 (Q): HA 3.928 3.928 3.993 -0.065 RESID 53 (Q): C 177.910 177.910 178.015 -0.105 RESID 53 (Q): CA 59.160 59.160 59.025 0.135 RESID 53 (Q): CB 28.214 28.214 28.724 -0.510 RESID 53 (Q): H 8.102 8.102 8.366 -0.264 RESID 54 (E): N 118.214 118.214 119.866 -1.652 RESID 54 (E): HA 4.035 4.035 3.998 0.037 RESID 54 (E): C 177.416 177.416 178.338 -0.922 RESID 54 (E): CA 58.554 58.554 59.104 -0.550 RESID 54 (E): CB 29.089 29.089 29.263 -0.174 RESID 54 (E): H 7.335 7.335 7.641 -0.306 RESID 55 (L): N 117.158 117.158 117.957 -0.799 RESID 55 (L): HA 3.719 3.719 3.915 -0.196 RESID 55 (L): C 179.531 179.531 179.102 0.429 RESID 55 (L): CA 58.197 58.197 57.352 0.845 RESID 55 (L): CB 40.950 40.950 41.486 -0.536 RESID 55 (L): H 7.808 7.808 7.594 0.214 RESID 56 (K): N 122.361 122.361 121.664 0.697 RESID 56 (K): HA 4.152 4.152 4.176 -0.024 RESID 56 (K): C 180.894 180.894 178.775 2.119 RESID 56 (K): CA 59.120 59.120 59.444 -0.324 RESID 56 (K): CB 30.939 30.939 32.110 -1.171 RESID 56 (K): H 9.053 9.053 7.585 1.468 RESID 57 (C): N 119.075 119.075 116.350 2.725 RESID 57 (C): HA 4.272 4.272 4.250 0.022 RESID 57 (C): C 175.341 175.341 176.051 -0.710 RESID 57 (C): CA 62.333 62.333 61.201 1.132 RESID 57 (C): CB 26.138 26.138 27.478 -1.340 RESID 57 (C): H 7.613 7.613 7.710 -0.097 RESID 58 (R): N 117.365 117.365 119.757 -2.392 RESID 58 (R): HA 4.284 4.284 4.397 -0.113 RESID 58 (R): C 175.407 175.407 176.701 -1.294 RESID 58 (R): CA 56.137 56.137 54.746 1.391 RESID 58 (R): CB 31.128 31.128 28.700 2.429 RESID 58 (R): H 7.015 7.015 7.634 -0.619 RESID 59 (G): N 106.720 106.720 106.832 -0.112 RESID 59 (G): C 174.308 174.308 174.309 -0.001 RESID 59 (G): CA 45.858 45.858 45.280 0.578 RESID 59 (G): H 7.709 7.709 7.777 -0.068 RESID 60 (H): N 119.631 119.631 119.443 0.188 RESID 60 (H): HA 4.358 4.358 4.729 -0.371 RESID 60 (H): C 173.943 173.943 174.157 -0.214 RESID 60 (H): CA 56.935 56.935 55.365 1.569 RESID 60 (H): CB 31.979 31.979 32.172 -0.193 RESID 60 (H): H 7.755 7.755 7.840 -0.085 RESID 61 (A): N 124.465 124.465 124.216 0.249 RESID 61 (A): HA 4.401 4.401 4.439 -0.038 RESID 61 (A): C 178.070 178.070 178.146 -0.076 RESID 61 (A): CA 51.535 51.535 50.794 0.741 RESID 61 (A): CB 19.539 19.539 20.486 -0.947 RESID 61 (A): H 9.006 9.006 8.531 0.475 RESID 62 (D): N 122.759 122.759 122.234 0.525 RESID 62 (D): HA 4.352 4.352 4.373 -0.021 RESID 62 (D): C 177.766 177.766 177.405 0.361 RESID 62 (D): CA 58.374 58.374 56.679 1.695 RESID 62 (D): CB 40.571 40.571 40.204 0.367 RESID 62 (D): H 8.821 8.821 8.881 -0.060 RESID 63 (A): N 119.694 119.694 121.871 -2.177 RESID 63 (A): HA 4.210 4.210 4.232 -0.022 RESID 63 (A): C 179.880 179.880 179.676 0.204 RESID 63 (A): CA 55.418 55.418 54.563 0.855 RESID 63 (A): CB 18.429 18.429 18.908 -0.479 RESID 63 (A): H 8.954 8.954 7.894 1.060 RESID 64 (D): N 117.916 117.916 120.191 -2.275 RESID 64 (D): HA 4.653 4.653 4.471 0.182 RESID 64 (D): C 176.980 176.980 178.241 -1.261 RESID 64 (D): CA 57.036 57.036 56.747 0.289 RESID 64 (D): CB 41.202 41.202 40.833 0.369 RESID 64 (D): H 7.099 7.099 8.360 -1.261 RESID 65 (I): N 120.397 120.397 119.077 1.320 RESID 65 (I): HA 3.586 3.586 3.855 -0.269 RESID 65 (I): C 178.703 178.703 177.527 1.176 RESID 65 (I): CA 66.401 66.401 64.383 2.018 RESID 65 (I): CB 38.499 38.499 37.940 0.559 RESID 65 (I): H 8.080 8.080 7.700 0.380 RESID 66 (E): N 117.963 117.963 120.697 -2.734 RESID 66 (E): HA 4.387 4.387 4.272 0.115 RESID 66 (E): C 177.375 177.375 178.538 -1.163 RESID 66 (E): CA 59.366 59.366 59.932 -0.566 RESID 66 (E): CB 30.049 30.049 29.656 0.393 RESID 66 (E): H 8.165 8.165 8.115 0.050 RESID 67 (A): N 120.960 120.960 122.270 -1.310 RESID 67 (A): HA 4.236 4.236 4.188 0.048 RESID 67 (A): C 180.744 180.744 180.164 0.580 RESID 67 (A): CA 55.636 55.636 55.231 0.405 RESID 67 (A): CB 18.831 18.831 18.330 0.501 RESID 67 (A): H 8.077 8.077 7.700 0.377 RESID 68 (V): N 117.138 117.138 118.060 -0.922 RESID 68 (V): HA 3.888 3.888 3.822 0.066 RESID 68 (V): C 175.871 175.871 177.361 -1.490 RESID 68 (V): CA 66.475 66.475 65.433 1.042 RESID 68 (V): CB 32.470 32.470 31.340 1.130 RESID 68 (V): H 8.372 8.372 7.595 0.777 RESID 69 (F): N 118.918 118.918 119.019 -0.101 RESID 69 (F): HA 3.349 3.349 4.232 -0.883 RESID 69 (F): C 176.386 176.386 177.080 -0.694 RESID 69 (F): CA 62.485 62.485 60.096 2.389 RESID 69 (F): CB 40.002 40.002 39.930 0.072 RESID 69 (F): H 7.302 7.302 8.223 -0.921 RESID 70 (A): N 116.542 116.542 121.532 -4.990 RESID 70 (A): HA 4.118 4.118 3.877 0.241 RESID 70 (A): C 179.117 179.117 179.536 -0.419 RESID 70 (A): CA 54.509 54.509 55.137 -0.628 RESID 70 (A): CB 18.233 18.233 17.717 0.516 RESID 70 (A): H 8.567 8.567 8.796 -0.229 RESID 71 (K): N 116.072 116.072 118.364 -2.292 RESID 71 (K): HA 3.768 3.768 3.838 -0.070 RESID 71 (K): C 176.435 176.435 176.971 -0.536 RESID 71 (K): CA 58.544 58.544 58.281 0.263 RESID 71 (K): CB 32.317 32.317 32.031 0.286 RESID 71 (K): H 7.352 7.352 7.704 -0.352 RESID 72 (Y): N 113.508 113.508 113.799 -0.291 RESID 72 (Y): HA 4.243 4.243 4.421 -0.178 RESID 72 (Y): C 174.345 174.345 175.274 -0.929 RESID 72 (Y): CA 59.557 59.557 57.091 2.466 RESID 72 (Y): CB 39.485 39.485 38.982 0.503 RESID 72 (Y): H 6.797 6.797 7.585 -0.788 RESID 73 (D): N 121.763 121.763 122.002 -0.239 RESID 73 (D): HA 4.600 4.600 4.702 -0.102 RESID 73 (D): C 177.003 177.003 177.050 -0.047 RESID 73 (D): CA 52.501 52.501 51.929 0.572 RESID 73 (D): CB 39.143 39.143 38.925 0.219 RESID 73 (D): H 7.467 7.467 8.318 -0.851 RESID 74 (V): N 123.097 123.097 121.763 1.334 RESID 74 (V): HA 3.694 3.694 3.655 0.039 RESID 74 (V): C 177.063 177.063 177.008 0.055 RESID 74 (V): CA 65.443 65.443 65.486 -0.043 RESID 74 (V): CB 31.830 31.830 31.577 0.253 RESID 74 (V): H 7.806 7.806 7.587 0.219 RESID 75 (D): N 115.890 115.890 117.687 -1.797 RESID 75 (D): HA 4.591 4.591 4.527 0.064 RESID 75 (D): C 177.265 177.265 177.205 0.060 RESID 75 (D): CA 52.888 52.888 54.660 -1.772 RESID 75 (D): CB 39.712 39.712 40.603 -0.891 RESID 75 (D): H 7.994 7.994 8.255 -0.261 RESID 76 (G): N 108.483 108.483 108.216 0.267 RESID 76 (G): C 174.058 174.058 174.838 -0.780 RESID 76 (G): CA 47.482 47.482 45.912 1.570 RESID 76 (G): H 7.494 7.494 7.999 -0.505 RESID 77 (D): N 120.352 120.352 118.690 1.662 RESID 77 (D): HA 4.482 4.482 4.537 -0.055 RESID 77 (D): C 175.620 175.620 177.011 -1.391 RESID 77 (D): CA 53.702 53.702 53.582 0.120 RESID 77 (D): CB 40.157 40.157 40.663 -0.506 RESID 77 (D): H 8.169 8.169 7.918 0.251 RESID 78 (R): N 115.656 115.656 113.539 2.117 RESID 78 (R): HA 3.867 3.867 4.139 -0.272 RESID 78 (R): C 174.695 174.695 174.354 0.341 RESID 78 (R): CA 55.788 55.788 57.803 -2.015 RESID 78 (R): CB 25.034 25.034 28.645 -3.611 RESID 78 (R): H 10.455 10.455 9.094 1.361 RESID 79 (V): N 118.797 118.797 112.430 6.367 RESID 79 (V): HA 4.678 4.678 4.839 -0.161 RESID 79 (V): C 174.286 174.286 174.492 -0.206 RESID 79 (V): CA 61.194 61.194 59.709 1.484 RESID 79 (V): CB 36.221 36.221 34.656 1.565 RESID 79 (V): H 8.031 8.031 8.080 -0.049 RESID 80 (L): N 126.993 126.993 119.403 7.590 RESID 80 (L): HA 5.448 5.448 4.991 0.457 RESID 80 (L): C 176.805 176.805 174.986 1.819 RESID 80 (L): CA 52.343 52.343 54.081 -1.738 RESID 80 (L): CB 42.241 42.241 45.283 -3.042 RESID 80 (L): H 9.281 9.281 8.252 1.029 RESID 81 (D): N 130.050 130.050 121.503 8.547 RESID 81 (D): HA 4.399 4.399 4.218 0.181 RESID 81 (D): C 174.998 174.998 177.027 -2.029 RESID 81 (D): CA 52.548 52.548 52.335 0.213 RESID 81 (D): CB 40.266 40.266 42.687 -2.421 RESID 81 (D): H 9.641 9.641 8.225 1.416 RESID 82 (A): N 120.186 120.186 120.704 -0.518 RESID 82 (A): HA 3.877 3.877 3.867 0.010 RESID 82 (A): C 179.744 179.744 179.488 0.256 RESID 82 (A): CA 56.312 56.312 54.905 1.407 RESID 82 (A): CB 18.493 18.493 18.653 -0.160 RESID 82 (A): H 8.685 8.685 8.709 -0.024 RESID 83 (E): N 119.451 119.451 118.904 0.547 RESID 83 (E): HA 4.057 4.057 4.023 0.034 RESID 83 (E): C 179.015 179.015 178.617 0.398 RESID 83 (E): CA 59.688 59.688 59.362 0.326 RESID 83 (E): CB 29.435 29.435 29.388 0.047 RESID 83 (E): H 8.059 8.059 8.232 -0.173 RESID 84 (E): N 122.603 122.603 118.293 4.310 RESID 84 (E): HA 4.195 4.195 4.242 -0.047 RESID 84 (E): C 179.925 179.925 178.597 1.328 RESID 84 (E): CA 59.125 59.125 57.533 1.592 RESID 84 (E): CB 30.051 30.051 30.017 0.034 RESID 84 (E): H 8.833 8.833 7.705 1.128 RESID 85 (Q): N 116.738 116.738 119.791 -3.053 RESID 85 (Q): HA 3.646 3.646 3.881 -0.235 RESID 85 (Q): C 177.177 177.177 177.503 -0.326 RESID 85 (Q): CA 59.672 59.672 58.700 0.972 RESID 85 (Q): CB 30.205 30.205 28.417 1.788 RESID 85 (Q): H 8.661 8.661 8.111 0.550 RESID 86 (M): N 119.303 119.303 118.830 0.473 RESID 86 (M): HA 4.121 4.121 3.905 0.216 RESID 86 (M): C 178.198 178.198 177.481 0.717 RESID 86 (M): CA 58.602 58.602 59.536 -0.934 RESID 86 (M): CB 32.195 32.195 32.250 -0.055 RESID 86 (M): H 7.863 7.863 7.472 0.391 RESID 87 (K): N 120.999 120.999 116.428 4.571 RESID 87 (K): HA 4.080 4.080 3.851 0.229 RESID 87 (K): C 178.301 178.301 178.913 -0.612 RESID 87 (K): CA 59.559 59.559 59.281 0.278 RESID 87 (K): CB 32.134 32.134 31.863 0.271 RESID 87 (K): H 7.971 7.971 7.887 0.084 RESID 88 (M): N 120.163 120.163 120.042 0.121 RESID 88 (M): HA 3.152 3.152 3.994 -0.842 RESID 88 (M): C 176.828 176.828 177.307 -0.479 RESID 88 (M): CA 59.516 59.516 58.819 0.697 RESID 88 (M): CB 33.035 33.035 32.017 1.018 RESID 88 (M): H 7.725 7.725 7.419 0.306 RESID 89 (A): N 120.452 120.452 120.937 -0.485 RESID 89 (A): HA 3.816 3.816 3.924 -0.108 RESID 89 (A): C 179.877 179.877 179.872 0.005 RESID 89 (A): CA 55.585 55.585 55.207 0.378 RESID 89 (A): CB 17.914 17.914 18.023 -0.109 RESID 89 (A): H 8.520 8.520 8.054 0.466 RESID 90 (H): N 115.747 115.747 116.581 -0.834 RESID 90 (H): HA 4.399 4.399 4.288 0.111 RESID 90 (H): C 177.237 177.237 177.630 -0.393 RESID 90 (H): CA 58.572 58.572 57.819 0.753 RESID 90 (H): CB 28.553 28.553 29.167 -0.614 RESID 90 (H): H 8.152 8.152 8.282 -0.130 RESID 91 (D): N 122.050 122.050 120.334 1.716 RESID 91 (D): HA 4.505 4.505 4.478 0.027 RESID 91 (D): C 178.749 178.749 178.745 0.004 RESID 91 (D): CA 57.189 57.189 57.040 0.149 RESID 91 (D): CB 40.544 40.544 40.841 -0.297 RESID 91 (D): H 8.333 8.333 7.965 0.368 RESID 92 (L): N 119.993 119.993 119.380 0.613 RESID 92 (L): HA 4.008 4.008 4.029 -0.021 RESID 92 (L): C 177.901 177.901 179.189 -1.288 RESID 92 (L): CA 57.871 57.871 57.983 -0.112 RESID 92 (L): CB 41.528 41.528 41.864 -0.336 RESID 92 (L): H 8.593 8.593 8.124 0.469 RESID 93 (E): N 118.549 118.549 119.821 -1.272 RESID 93 (E): HA 3.991 3.991 4.115 -0.124 RESID 93 (E): C 178.558 178.558 179.227 -0.669 RESID 93 (E): CA 58.924 58.924 59.094 -0.170 RESID 93 (E): CB 29.191 29.191 29.174 0.017 RESID 93 (E): H 7.818 7.818 7.790 0.028 RESID 94 (G): N 106.996 106.996 106.726 0.270 RESID 94 (G): C 175.242 175.242 176.238 -0.996 RESID 94 (G): CA 46.744 46.744 46.618 0.126 RESID 94 (G): H 7.838 7.838 7.936 -0.098 RESID 95 (Q): N 120.723 120.723 122.015 -1.292 RESID 95 (Q): HA 4.228 4.228 4.019 0.209 RESID 95 (Q): C 177.468 177.468 177.954 -0.486 RESID 95 (Q): CA 57.927 57.927 58.965 -1.038 RESID 95 (Q): CB 29.300 29.300 28.380 0.920 RESID 95 (Q): H 8.022 8.022 8.133 -0.111 RESID 96 (K): N 120.649 120.649 119.764 0.885 RESID 96 (K): HA 3.966 3.966 3.970 -0.004 RESID 96 (K): C 177.012 177.012 178.715 -1.703 RESID 96 (K): CA 59.145 59.145 59.692 -0.547 RESID 96 (K): CB 32.530 32.530 32.215 0.315 RESID 96 (K): H 8.360 8.360 7.665 0.695 RESID 97 (S): N 114.589 114.589 114.633 -0.044 RESID 97 (S): HA 4.323 4.323 4.164 0.159 RESID 97 (S): C 175.141 175.141 176.780 -1.639 RESID 97 (S): CA 60.369 60.369 61.464 -1.095 RESID 97 (S): CB 63.300 63.300 62.878 0.422 RESID 97 (S): H 8.189 8.189 7.639 0.550 RESID 98 (D): N 121.767 121.767 122.634 -0.867 RESID 98 (D): HA 4.552 4.552 4.407 0.145 RESID 98 (D): C 177.274 177.274 178.728 -1.454 RESID 98 (D): CA 56.143 56.143 57.390 -1.247 RESID 98 (D): CB 40.952 40.952 40.413 0.540 RESID 98 (D): H 8.084 8.084 8.142 -0.058 RESID 99 (L): N 120.708 120.708 119.717 0.991 RESID 99 (L): HA 4.172 4.172 3.959 0.213 RESID 99 (L): C 177.628 177.628 178.517 -0.889 RESID 99 (L): CA 57.048 57.048 58.233 -1.185 RESID 99 (L): CB 42.017 42.017 41.795 0.222 RESID 99 (L): H 7.976 7.976 8.354 -0.378 RESID 100 (N): N 117.979 117.979 117.331 0.648 RESID 100 (N): HA 4.597 4.597 4.379 0.218 RESID 100 (N): C 176.322 176.322 176.759 -0.437 RESID 100 (N): CA 54.742 54.742 55.937 -1.194 RESID 100 (N): CB 38.248 38.248 38.443 -0.195 RESID 100 (N): H 8.403 8.403 8.241 0.162 RESID 101 (N): N 119.113 119.113 117.881 1.232 RESID 101 (N): HA 4.631 4.631 4.552 0.079 RESID 101 (N): C 175.721 175.721 177.913 -2.192 RESID 101 (N): CA 54.642 54.642 55.380 -0.738 RESID 101 (N): CB 38.481 38.481 38.709 -0.228 RESID 101 (N): H 8.213 8.213 7.853 0.360 RESID 102 (Q): N 120.008 120.008 120.299 -0.291 RESID 102 (Q): HA 4.225 4.225 4.037 0.188 RESID 102 (Q): C 176.870 176.870 177.886 -1.016 RESID 102 (Q): CA 57.481 57.481 58.715 -1.234 RESID 102 (Q): CB 29.399 29.399 28.798 0.601 RESID 102 (Q): H 8.163 8.163 7.999 0.164 RESID 103 (L): N 121.333 121.333 114.844 6.489 RESID 103 (L): HA 4.209 4.209 4.445 -0.236 RESID 103 (L): C 177.379 177.379 176.251 1.128 RESID 103 (L): CA 56.212 56.212 54.589 1.623 RESID 103 (L): CB 42.200 42.200 40.910 1.290 RESID 103 (L): H 8.287 8.287 8.039 0.248 RESID 104 (A): N 122.897 122.897 120.618 2.279 RESID 104 (A): HA 4.251 4.251 4.030 0.221 RESID 104 (A): C 177.573 177.573 177.754 -0.181 RESID 104 (A): CA 53.281 53.281 52.569 0.712 RESID 104 (A): CB 18.990 18.990 18.609 0.381 RESID 104 (A): H 7.949 7.949 7.569 0.380 RESID 105 (E): N 117.921 117.921 120.092 -2.171 RESID 105 (E): HA 4.278 4.278 4.056 0.222 RESID 105 (E): C 175.855 175.855 178.364 -2.509 RESID 105 (E): CA 56.654 56.654 57.894 -1.240 RESID 105 (E): CB 30.095 30.095 30.086 0.009 RESID 105 (E): H 7.961 7.961 8.538 -0.577 RESID 106 (L): N 121.805 121.805 118.868 2.937 RESID 106 (L): HA 4.345 4.345 3.922 0.423 RESID 106 (L): C 176.249 176.249 176.464 -0.215 RESID 106 (L): CA 55.314 55.314 56.801 -1.487 RESID 106 (L): CB 42.585 42.585 41.964 0.621 RESID 106 (L): H 7.919 7.919 7.908 0.011 N HA C CA CB H RESID 14 (L): 1.061 0.008 -1.352 -0.303 0.399 -0.124 RESID 15 (V): 5.916 0.246 ----- -0.503 1.320 0.518 RESID 16 (P): ----- 0.051 -0.009 -0.116 -0.022 ----- RESID 17 (R): -1.995 0.141 -0.160 -0.770 0.115 0.118 RESID 18 (G): -1.880 ----- 0.187 0.591 ----- 0.028 RESID 19 (S): 0.990 0.327 0.395 0.129 1.249 -0.209 RESID 20 (H): 4.575 0.075 0.270 3.007 2.416 0.452 RESID 21 (M): 0.636 0.044 -1.942 0.312 2.152 -0.289 RESID 22 (A): 2.270 0.177 -1.937 -1.366 0.901 -0.247 RESID 23 (S): 0.763 0.263 -1.150 -2.171 1.342 0.331 RESID 24 (K): 0.199 0.138 -1.502 -0.450 0.381 0.865 RESID 25 (R): 1.899 -0.103 -1.169 -0.285 -0.535 0.599 RESID 26 (D): 1.479 0.090 -1.134 -0.955 -0.242 0.365 RESID 27 (K): 2.407 0.121 -1.174 0.101 0.448 0.303 RESID 28 (I): -0.727 -0.002 -0.733 -0.508 0.089 0.490 RESID 29 (A): 0.103 0.382 0.129 -0.172 0.007 0.005 RESID 30 (D): -0.777 -0.142 -0.777 0.540 1.483 0.033 RESID 31 (I): -1.005 -0.154 -0.588 0.640 -0.989 -0.169 RESID 32 (Q): -1.004 -0.049 1.279 0.305 0.776 -0.273 RESID 33 (E): 0.337 0.198 -0.151 0.214 -0.081 0.494 RESID 34 (A): 0.886 -0.035 0.011 0.352 0.502 0.813 RESID 35 (L): -1.814 0.064 -1.361 0.121 -0.046 0.898 RESID 36 (A): -4.054 0.192 -1.277 -1.363 0.200 -1.028 RESID 37 (H): -1.521 0.133 -0.150 0.108 2.588 -1.028 RESID 38 (A): -1.988 -0.175 1.002 1.983 -1.392 0.218 RESID 39 (D): -3.081 0.402 -0.785 -1.534 0.304 0.495 RESID 40 (A): 8.541 0.230 -1.482 -0.012 0.615 -0.387 RESID 41 (N): -2.848 0.174 -0.592 -1.486 -1.367 -0.650 RESID 42 (A): -0.618 -0.046 -1.555 0.044 -0.546 -0.339 RESID 43 (D): -1.063 0.246 1.389 -0.494 -0.120 -0.389 RESID 44 (Q): -0.796 -0.224 0.059 1.240 -2.171 1.376 RESID 45 (H): -0.477 -0.115 -1.502 -0.510 -1.048 0.404 RESID 46 (L): -2.131 0.513 -0.930 -1.078 1.091 0.697 RESID 47 (D): 3.502 0.015 -1.279 1.165 -1.056 0.974 RESID 48 (F): -4.370 -0.093 -0.638 0.376 -0.416 -0.983 RESID 49 (D): -0.047 -0.043 -0.269 -0.000 0.567 -0.214 RESID 50 (E): -0.201 0.002 0.751 0.036 0.187 0.200 RESID 51 (W): 1.323 -0.205 -3.231 -0.167 1.001 0.306 RESID 52 (R): -3.297 -0.262 -0.844 0.223 -0.803 0.764 RESID 53 (Q): -1.657 -0.065 -0.105 0.135 -0.510 -0.264 RESID 54 (E): -1.652 0.037 -0.922 -0.550 -0.174 -0.306 RESID 55 (L): -0.799 -0.196 0.429 0.845 -0.536 0.214 RESID 56 (K): 0.697 -0.024 2.119 -0.324 -1.171 1.468 RESID 57 (C): 2.725 0.022 -0.710 1.132 -1.340 -0.097 RESID 58 (R): -2.392 -0.113 -1.294 1.391 2.429 -0.619 RESID 59 (G): -0.112 ----- -0.001 0.578 ----- -0.068 RESID 60 (H): 0.188 -0.371 -0.214 1.569 -0.193 -0.085 RESID 61 (A): 0.249 -0.038 -0.076 0.741 -0.947 0.475 RESID 62 (D): 0.525 -0.021 0.361 1.695 0.367 -0.060 RESID 63 (A): -2.177 -0.022 0.204 0.855 -0.479 1.060 RESID 64 (D): -2.275 0.182 -1.261 0.289 0.369 -1.261 RESID 65 (I): 1.320 -0.269 1.176 2.018 0.559 0.380 RESID 66 (E): -2.734 0.115 -1.163 -0.566 0.393 0.050 RESID 67 (A): -1.310 0.048 0.580 0.405 0.501 0.377 RESID 68 (V): -0.922 0.066 -1.490 1.042 1.130 0.777 RESID 69 (F): -0.101 -0.883 -0.694 2.389 0.072 -0.921 RESID 70 (A): -4.990 0.241 -0.419 -0.628 0.516 -0.229 RESID 71 (K): -2.292 -0.070 -0.536 0.263 0.286 -0.352 RESID 72 (Y): -0.291 -0.178 -0.929 2.466 0.503 -0.788 RESID 73 (D): -0.239 -0.102 -0.047 0.572 0.219 -0.851 RESID 74 (V): 1.334 0.039 0.055 -0.043 0.253 0.219 RESID 75 (D): -1.797 0.064 0.060 -1.772 -0.891 -0.261 RESID 76 (G): 0.267 ----- -0.780 1.570 ----- -0.505 RESID 77 (D): 1.662 -0.055 -1.391 0.120 -0.506 0.251 RESID 78 (R): 2.117 -0.272 0.341 -2.015 -3.611 1.361 RESID 79 (V): 6.367 -0.161 -0.206 1.484 1.565 -0.049 RESID 80 (L): 7.590 0.457 1.819 -1.738 -3.042 1.029 RESID 81 (D): 8.547 0.181 -2.029 0.213 -2.421 1.416 RESID 82 (A): -0.518 0.010 0.256 1.407 -0.160 -0.024 RESID 83 (E): 0.547 0.034 0.398 0.326 0.047 -0.173 RESID 84 (E): 4.310 -0.047 1.328 1.592 0.034 1.128 RESID 85 (Q): -3.053 -0.235 -0.326 0.972 1.788 0.550 RESID 86 (M): 0.473 0.216 0.717 -0.934 -0.055 0.391 RESID 87 (K): 4.571 0.229 -0.612 0.278 0.271 0.084 RESID 88 (M): 0.121 -0.842 -0.479 0.697 1.018 0.306 RESID 89 (A): -0.485 -0.108 0.005 0.378 -0.109 0.466 RESID 90 (H): -0.834 0.111 -0.393 0.753 -0.614 -0.130 RESID 91 (D): 1.716 0.027 0.004 0.149 -0.297 0.368 RESID 92 (L): 0.613 -0.021 -1.288 -0.112 -0.336 0.469 RESID 93 (E): -1.272 -0.124 -0.669 -0.170 0.017 0.028 RESID 94 (G): 0.270 ----- -0.996 0.126 ----- -0.098 RESID 95 (Q): -1.292 0.209 -0.486 -1.038 0.920 -0.111 RESID 96 (K): 0.885 -0.004 -1.703 -0.547 0.315 0.695 RESID 97 (S): -0.044 0.159 -1.639 -1.095 0.422 0.550 RESID 98 (D): -0.867 0.145 -1.454 -1.247 0.540 -0.058 RESID 99 (L): 0.991 0.213 -0.889 -1.185 0.222 -0.378 RESID 100 (N): 0.648 0.218 -0.437 -1.194 -0.195 0.162 RESID 101 (N): 1.232 0.079 -2.192 -0.738 -0.228 0.360 RESID 102 (Q): -0.291 0.188 -1.016 -1.234 0.601 0.164 RESID 103 (L): 6.489 -0.236 1.128 1.623 1.290 0.248 RESID 104 (A): 2.279 0.221 -0.181 0.712 0.381 0.380 RESID 105 (E): -2.171 0.222 -2.509 -1.240 0.009 -0.577 RESID 106 (L): 2.937 0.423 -0.215 -1.487 0.621 0.011 DATA CS_STAT_INFO N RMS: 2.611 ppm Count: 93 Average Difference: -0.294 +/- 2.608 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 97 Average Difference: -0.038 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 1.064 ppm Count: 93 Average Difference: 0.488 +/- 0.950 ppm DATA CS_STAT_INFO CA RMS: 1.047 ppm Count: 94 Average Difference: -0.083 +/- 1.049 ppm DATA CS_STAT_INFO CB RMS: 1.046 ppm Count: 89 Average Difference: -0.103 +/- 1.047 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 93 Average Difference: -0.140 +/- 0.566 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.607 110.607 109.149 1.458 RESID 13 (G): C 173.208 173.208 174.246 -1.038 RESID 13 (G): CA 45.298 45.298 45.063 0.235 RESID 13 (G): H 8.394 8.394 8.022 0.372 RESID 14 (L): N 121.598 121.598 122.816 -1.218 RESID 14 (L): HA 4.348 4.348 4.324 0.024 RESID 14 (L): C 176.527 176.527 177.145 -0.618 RESID 14 (L): CA 55.160 55.160 55.050 0.110 RESID 14 (L): CB 42.475 42.475 42.539 -0.064 RESID 14 (L): H 8.063 8.063 7.782 0.281 RESID 15 (V): N 122.437 122.437 123.612 -1.175 RESID 15 (V): HA 4.384 4.384 4.228 0.156 RESID 15 (V): CA 59.846 59.846 63.236 -3.390 RESID 15 (V): CB 32.591 32.591 31.248 1.343 RESID 15 (V): H 8.103 8.103 8.381 -0.278 RESID 16 (P): HA 4.395 4.395 4.497 -0.102 RESID 16 (P): C 176.519 176.519 176.201 0.318 RESID 16 (P): CA 63.302 63.302 62.514 0.788 RESID 16 (P): CB 32.120 32.120 30.615 1.505 RESID 17 (R): N 121.818 121.818 124.686 -2.868 RESID 17 (R): HA 4.296 4.296 4.194 0.102 RESID 17 (R): C 176.609 176.609 177.161 -0.552 RESID 17 (R): CA 56.689 56.689 56.333 0.356 RESID 17 (R): CB 30.802 30.802 30.568 0.234 RESID 17 (R): H 8.491 8.491 7.977 0.514 RESID 18 (G): N 109.904 109.904 109.779 0.125 RESID 18 (G): C 173.903 173.903 174.320 -0.417 RESID 18 (G): CA 45.649 45.649 45.059 0.590 RESID 18 (G): H 8.526 8.526 8.268 0.258 RESID 19 (S): N 115.606 115.606 116.860 -1.254 RESID 19 (S): HA 4.375 4.375 4.054 0.321 RESID 19 (S): C 174.629 174.629 173.151 1.478 RESID 19 (S): CA 59.087 59.087 58.771 0.316 RESID 19 (S): CB 63.703 63.703 62.397 1.306 RESID 19 (S): H 8.143 8.143 8.464 -0.321 RESID 20 (H): N 120.215 120.215 118.492 1.723 RESID 20 (H): HA 4.630 4.630 4.670 -0.040 RESID 20 (H): C 175.272 175.272 174.879 0.393 RESID 20 (H): CA 56.893 56.893 55.273 1.620 RESID 20 (H): CB 29.460 29.460 28.538 0.922 RESID 20 (H): H 8.291 8.291 8.293 -0.002 RESID 21 (M): N 120.799 120.799 120.913 -0.114 RESID 21 (M): HA 4.265 4.265 4.340 -0.075 RESID 21 (M): C 175.870 175.870 177.324 -1.454 RESID 21 (M): CA 57.111 57.111 57.291 -0.180 RESID 21 (M): CB 33.032 33.032 31.341 1.691 RESID 21 (M): H 8.246 8.246 8.316 -0.070 RESID 22 (A): N 123.852 123.852 122.173 1.679 RESID 22 (A): HA 4.177 4.177 4.053 0.124 RESID 22 (A): C 177.650 177.650 180.052 -2.402 RESID 22 (A): CA 53.925 53.925 55.110 -1.185 RESID 22 (A): CB 18.800 18.800 17.558 1.242 RESID 22 (A): H 8.336 8.336 8.442 -0.106 RESID 23 (S): N 114.231 114.231 112.616 1.615 RESID 23 (S): HA 4.401 4.401 4.129 0.272 RESID 23 (S): C 175.352 175.352 176.424 -1.072 RESID 23 (S): CA 59.401 59.401 61.371 -1.970 RESID 23 (S): CB 63.755 63.755 62.800 0.955 RESID 23 (S): H 8.204 8.204 7.679 0.525 RESID 24 (K): N 123.227 123.227 121.056 2.171 RESID 24 (K): HA 4.122 4.122 4.012 0.110 RESID 24 (K): C 177.114 177.114 178.957 -1.843 RESID 24 (K): CA 58.925 58.925 58.853 0.071 RESID 24 (K): CB 32.610 32.610 31.951 0.659 RESID 24 (K): H 8.230 8.230 7.650 0.580 RESID 25 (R): N 120.391 120.391 120.004 0.387 RESID 25 (R): HA 3.928 3.928 4.016 -0.088 RESID 25 (R): C 177.079 177.079 178.422 -1.343 RESID 25 (R): CA 59.101 59.101 59.421 -0.320 RESID 25 (R): CB 29.590 29.590 30.168 -0.577 RESID 25 (R): H 8.292 8.292 7.746 0.546 RESID 26 (D): N 120.402 120.402 118.794 1.608 RESID 26 (D): HA 4.473 4.473 4.437 0.036 RESID 26 (D): C 177.245 177.245 178.206 -0.961 RESID 26 (D): CA 56.265 56.265 56.840 -0.575 RESID 26 (D): CB 40.426 40.426 40.273 0.153 RESID 26 (D): H 8.260 8.260 8.003 0.257 RESID 27 (K): N 121.884 121.884 121.110 0.774 RESID 27 (K): HA 4.176 4.176 4.064 0.112 RESID 27 (K): C 177.769 177.769 178.861 -1.092 RESID 27 (K): CA 59.566 59.566 59.315 0.251 RESID 27 (K): CB 32.658 32.658 32.500 0.158 RESID 27 (K): H 8.075 8.075 7.874 0.201 RESID 28 (I): N 118.906 118.906 118.807 0.099 RESID 28 (I): HA 3.656 3.656 3.811 -0.155 RESID 28 (I): C 176.981 176.981 177.996 -1.015 RESID 28 (I): CA 64.838 64.838 63.281 1.557 RESID 28 (I): CB 37.761 37.761 36.740 1.021 RESID 28 (I): H 8.029 8.029 7.592 0.437 RESID 29 (A): N 122.140 122.140 122.543 -0.403 RESID 29 (A): HA 4.377 4.377 4.210 0.167 RESID 29 (A): C 179.641 179.641 179.779 -0.138 RESID 29 (A): CA 54.762 54.762 54.978 -0.216 RESID 29 (A): CB 18.241 18.241 18.326 -0.085 RESID 29 (A): H 8.125 8.125 7.828 0.297 RESID 30 (D): N 118.264 118.264 118.551 -0.287 RESID 30 (D): HA 4.416 4.416 4.556 -0.140 RESID 30 (D): C 177.548 177.548 178.168 -0.620 RESID 30 (D): CA 57.411 57.411 56.710 0.701 RESID 30 (D): CB 42.351 42.351 40.965 1.386 RESID 30 (D): H 8.032 8.032 7.845 0.187 RESID 31 (I): N 119.877 119.877 120.861 -0.984 RESID 31 (I): HA 3.492 3.492 3.678 -0.186 RESID 31 (I): C 177.006 177.006 177.669 -0.663 RESID 31 (I): CA 64.957 64.957 64.281 0.676 RESID 31 (I): CB 37.176 37.176 38.054 -0.878 RESID 31 (I): H 8.011 8.011 7.635 0.376 RESID 32 (Q): N 118.920 118.920 119.196 -0.276 RESID 32 (Q): HA 3.877 3.877 3.907 -0.030 RESID 32 (Q): C 178.977 178.977 178.134 0.843 RESID 32 (Q): CA 60.120 60.120 59.752 0.368 RESID 32 (Q): CB 29.352 29.352 28.514 0.838 RESID 32 (Q): H 8.545 8.545 8.713 -0.168 RESID 33 (E): N 120.014 120.014 119.357 0.657 RESID 33 (E): HA 4.065 4.065 3.958 0.107 RESID 33 (E): C 178.491 178.491 178.915 -0.424 RESID 33 (E): CA 59.283 59.283 59.361 -0.078 RESID 33 (E): CB 29.168 29.168 28.734 0.434 RESID 33 (E): H 8.081 8.081 7.682 0.399 RESID 34 (A): N 123.236 123.236 123.006 0.230 RESID 34 (A): HA 3.930 3.930 3.970 -0.040 RESID 34 (A): C 179.129 179.129 178.658 0.471 RESID 34 (A): CA 55.367 55.367 54.785 0.583 RESID 34 (A): CB 18.810 18.810 18.312 0.498 RESID 34 (A): H 8.319 8.319 7.526 0.793 RESID 35 (L): N 117.635 117.635 118.968 -1.333 RESID 35 (L): HA 4.015 4.015 4.063 -0.048 RESID 35 (L): C 177.772 177.772 178.908 -1.136 RESID 35 (L): CA 58.222 58.222 57.121 1.101 RESID 35 (L): CB 42.139 42.139 42.236 -0.097 RESID 35 (L): H 8.384 8.384 7.496 0.888 RESID 36 (A): N 117.942 117.942 122.494 -4.552 RESID 36 (A): HA 4.234 4.234 3.918 0.316 RESID 36 (A): C 178.195 178.195 179.189 -0.994 RESID 36 (A): CA 53.510 53.510 55.052 -1.542 RESID 36 (A): CB 18.836 18.836 18.140 0.696 RESID 36 (A): H 7.339 7.339 8.285 -0.946 RESID 37 (H): N 114.226 114.226 117.155 -2.929 RESID 37 (H): HA 4.694 4.694 4.489 0.205 RESID 37 (H): C 174.813 174.813 174.888 -0.075 RESID 37 (H): CA 56.789 56.789 56.569 0.220 RESID 37 (H): CB 30.662 30.662 28.983 1.679 RESID 37 (H): H 7.760 7.760 8.170 -0.410 RESID 38 (A): N 119.065 119.065 121.759 -2.694 RESID 38 (A): HA 4.227 4.227 4.258 -0.031 RESID 38 (A): C 177.277 177.277 176.233 1.044 RESID 38 (A): CA 54.329 54.329 52.210 2.119 RESID 38 (A): CB 19.515 19.515 20.739 -1.224 RESID 38 (A): H 8.088 8.088 7.752 0.336 RESID 39 (D): N 116.841 116.841 119.480 -2.639 RESID 39 (D): HA 4.613 4.613 4.125 0.488 RESID 39 (D): C 176.150 176.150 176.963 -0.813 RESID 39 (D): CA 53.718 53.718 55.125 -1.407 RESID 39 (D): CB 38.660 38.660 39.005 -0.345 RESID 39 (D): H 8.227 8.227 7.689 0.538 RESID 40 (A): N 132.040 132.040 122.738 9.302 RESID 40 (A): HA 4.176 4.176 3.886 0.290 RESID 40 (A): C 177.622 177.622 178.911 -1.289 RESID 40 (A): CA 54.476 54.476 54.395 0.081 RESID 40 (A): CB 19.615 19.615 18.924 0.691 RESID 40 (A): H 8.234 8.234 8.357 -0.123 RESID 41 (N): N 112.590 112.590 116.288 -3.698 RESID 41 (N): HA 4.787 4.787 4.641 0.146 RESID 41 (N): C 174.023 174.023 174.386 -0.363 RESID 41 (N): CA 51.556 51.556 52.933 -1.377 RESID 41 (N): CB 36.952 36.952 38.869 -1.917 RESID 41 (N): H 7.773 7.773 8.326 -0.553 RESID 42 (A): N 120.067 120.067 122.548 -2.481 RESID 42 (A): HA 3.995 3.995 4.058 -0.063 RESID 42 (A): C 175.449 175.449 177.182 -1.733 RESID 42 (A): CA 53.334 53.334 53.212 0.121 RESID 42 (A): CB 17.114 17.114 16.937 0.177 RESID 42 (A): H 7.826 7.826 7.784 0.042 RESID 43 (D): N 116.878 116.878 117.958 -1.080 RESID 43 (D): HA 4.804 4.804 4.385 0.419 RESID 43 (D): C 178.263 178.263 176.525 1.738 RESID 43 (D): CA 52.957 52.957 53.227 -0.270 RESID 43 (D): CB 41.009 41.009 40.904 0.105 RESID 43 (D): H 8.054 8.054 8.199 -0.145 RESID 44 (Q): N 116.908 116.908 114.082 2.826 RESID 44 (Q): HA 3.813 3.813 3.952 -0.139 RESID 44 (Q): C 173.903 173.903 174.017 -0.114 RESID 44 (Q): CA 58.407 58.407 57.113 1.294 RESID 44 (Q): CB 25.863 25.863 27.098 -1.235 RESID 44 (Q): H 9.812 9.812 8.334 1.478 RESID 45 (H): N 116.093 116.093 113.067 3.026 RESID 45 (H): HA 4.691 4.691 4.918 -0.227 RESID 45 (H): C 172.739 172.739 174.171 -1.432 RESID 45 (H): CA 54.059 54.059 53.595 0.464 RESID 45 (H): CB 30.756 30.756 32.002 -1.246 RESID 45 (H): H 8.297 8.297 8.062 0.235 RESID 46 (L): N 127.499 127.499 121.817 5.682 RESID 46 (L): HA 5.390 5.390 4.802 0.588 RESID 46 (L): C 175.125 175.125 175.413 -0.288 RESID 46 (L): CA 53.152 53.152 54.064 -0.912 RESID 46 (L): CB 42.793 42.793 42.742 0.051 RESID 46 (L): H 8.900 8.900 8.173 0.727 RESID 47 (D): N 126.851 126.851 123.444 3.407 RESID 47 (D): HA 5.139 5.139 4.923 0.216 RESID 47 (D): C 175.732 175.732 176.574 -0.842 RESID 47 (D): CA 54.130 54.130 52.312 1.818 RESID 47 (D): CB 41.943 41.943 43.448 -1.505 RESID 47 (D): H 9.149 9.149 8.442 0.707 RESID 48 (F): N 119.637 119.637 125.429 -5.792 RESID 48 (F): HA 3.546 3.546 3.770 -0.224 RESID 48 (F): C 175.740 175.740 176.971 -1.231 RESID 48 (F): CA 62.782 62.782 62.761 0.021 RESID 48 (F): CB 38.672 38.672 39.248 -0.576 RESID 48 (F): H 8.240 8.240 8.921 -0.681 RESID 49 (D): N 117.321 117.321 117.585 -0.264 RESID 49 (D): HA 4.256 4.256 4.342 -0.086 RESID 49 (D): C 178.782 178.782 179.051 -0.269 RESID 49 (D): CA 58.069 58.069 58.222 -0.153 RESID 49 (D): CB 40.422 40.422 40.099 0.323 RESID 49 (D): H 8.548 8.548 8.515 0.033 RESID 50 (E): N 120.846 120.846 120.834 0.012 RESID 50 (E): HA 4.024 4.024 4.040 -0.016 RESID 50 (E): C 179.413 179.413 178.792 0.621 RESID 50 (E): CA 59.225 59.225 59.097 0.128 RESID 50 (E): CB 29.976 29.976 29.561 0.415 RESID 50 (E): H 8.148 8.148 7.813 0.335 RESID 51 (W): N 121.220 121.220 121.404 -0.184 RESID 51 (W): HA 4.102 4.102 4.161 -0.059 RESID 51 (W): C 174.989 174.989 178.001 -3.012 RESID 51 (W): CA 59.697 59.697 60.571 -0.874 RESID 51 (W): CB 30.331 30.331 29.314 1.018 RESID 51 (W): H 8.102 8.102 8.193 -0.091 RESID 52 (R): N 117.403 117.403 119.712 -2.309 RESID 52 (R): HA 3.472 3.472 3.722 -0.250 RESID 52 (R): C 177.176 177.176 178.792 -1.616 RESID 52 (R): CA 59.421 59.421 60.092 -0.671 RESID 52 (R): CB 29.386 29.386 30.271 -0.885 RESID 52 (R): H 8.829 8.829 8.448 0.381 RESID 53 (Q): N 116.854 116.854 117.151 -0.297 RESID 53 (Q): HA 3.928 3.928 3.957 -0.029 RESID 53 (Q): C 177.910 177.910 178.354 -0.444 RESID 53 (Q): CA 59.160 59.160 59.024 0.136 RESID 53 (Q): CB 28.214 28.214 28.564 -0.350 RESID 53 (Q): H 8.102 8.102 8.086 0.016 RESID 54 (E): N 118.214 118.214 120.302 -2.088 RESID 54 (E): HA 4.035 4.035 4.011 0.024 RESID 54 (E): C 177.416 177.416 178.168 -0.752 RESID 54 (E): CA 58.554 58.554 58.743 -0.189 RESID 54 (E): CB 29.089 29.089 29.258 -0.169 RESID 54 (E): H 7.335 7.335 7.869 -0.534 RESID 55 (L): N 117.158 117.158 118.014 -0.856 RESID 55 (L): HA 3.719 3.719 4.073 -0.354 RESID 55 (L): C 179.531 179.531 179.143 0.388 RESID 55 (L): CA 58.197 58.197 55.922 2.275 RESID 55 (L): CB 40.950 40.950 41.300 -0.350 RESID 55 (L): H 7.808 7.808 7.959 -0.151 RESID 56 (K): N 122.361 122.361 121.784 0.577 RESID 56 (K): HA 4.152 4.152 4.239 -0.087 RESID 56 (K): C 180.894 180.894 178.803 2.091 RESID 56 (K): CA 59.120 59.120 59.501 -0.381 RESID 56 (K): CB 30.939 30.939 32.300 -1.361 RESID 56 (K): H 9.053 9.053 8.072 0.981 RESID 57 (C): N 119.075 119.075 113.227 5.848 RESID 57 (C): HA 4.272 4.272 4.304 -0.032 RESID 57 (C): C 175.341 175.341 175.779 -0.438 RESID 57 (C): CA 62.333 62.333 59.638 2.695 RESID 57 (C): CB 26.138 26.138 27.201 -1.063 RESID 57 (C): H 7.613 7.613 7.651 -0.038 RESID 58 (R): N 117.365 117.365 122.081 -4.716 RESID 58 (R): HA 4.284 4.284 4.371 -0.087 RESID 58 (R): C 175.407 175.407 176.732 -1.325 RESID 58 (R): CA 56.137 56.137 55.156 0.981 RESID 58 (R): CB 31.128 31.128 29.296 1.832 RESID 58 (R): H 7.015 7.015 7.451 -0.436 RESID 59 (G): N 106.720 106.720 106.505 0.215 RESID 59 (G): C 174.308 174.308 174.412 -0.104 RESID 59 (G): CA 45.858 45.858 45.193 0.665 RESID 59 (G): H 7.709 7.709 7.686 0.023 RESID 60 (H): N 119.631 119.631 119.731 -0.100 RESID 60 (H): HA 4.358 4.358 4.763 -0.405 RESID 60 (H): C 173.943 173.943 174.351 -0.408 RESID 60 (H): CA 56.935 56.935 55.527 1.408 RESID 60 (H): CB 31.979 31.979 31.968 0.011 RESID 60 (H): H 7.755 7.755 7.772 -0.017 RESID 61 (A): N 124.465 124.465 125.227 -0.762 RESID 61 (A): HA 4.401 4.401 4.384 0.017 RESID 61 (A): C 178.070 178.070 177.689 0.381 RESID 61 (A): CA 51.535 51.535 51.776 -0.241 RESID 61 (A): CB 19.539 19.539 20.395 -0.856 RESID 61 (A): H 9.006 9.006 8.471 0.535 RESID 62 (D): N 122.759 122.759 120.194 2.565 RESID 62 (D): HA 4.352 4.352 4.503 -0.151 RESID 62 (D): C 177.766 177.766 177.866 -0.100 RESID 62 (D): CA 58.374 58.374 57.219 1.155 RESID 62 (D): CB 40.571 40.571 40.723 -0.152 RESID 62 (D): H 8.821 8.821 8.689 0.132 RESID 63 (A): N 119.694 119.694 121.116 -1.422 RESID 63 (A): HA 4.210 4.210 4.481 -0.271 RESID 63 (A): C 179.880 179.880 179.561 0.319 RESID 63 (A): CA 55.418 55.418 54.301 1.117 RESID 63 (A): CB 18.429 18.429 18.821 -0.392 RESID 63 (A): H 8.954 8.954 7.890 1.064 RESID 64 (D): N 117.916 117.916 119.581 -1.665 RESID 64 (D): HA 4.653 4.653 4.489 0.164 RESID 64 (D): C 176.980 176.980 178.009 -1.029 RESID 64 (D): CA 57.036 57.036 56.985 0.051 RESID 64 (D): CB 41.202 41.202 40.687 0.515 RESID 64 (D): H 7.099 7.099 8.547 -1.448 RESID 65 (I): N 120.397 120.397 118.875 1.522 RESID 65 (I): HA 3.586 3.586 3.805 -0.219 RESID 65 (I): C 178.703 178.703 177.859 0.844 RESID 65 (I): CA 66.401 66.401 64.282 2.119 RESID 65 (I): CB 38.499 38.499 37.949 0.550 RESID 65 (I): H 8.080 8.080 7.646 0.434 RESID 66 (E): N 117.963 117.963 120.130 -2.167 RESID 66 (E): HA 4.387 4.387 4.134 0.253 RESID 66 (E): C 177.375 177.375 178.855 -1.480 RESID 66 (E): CA 59.366 59.366 59.746 -0.380 RESID 66 (E): CB 30.049 30.049 29.254 0.795 RESID 66 (E): H 8.165 8.165 8.005 0.160 RESID 67 (A): N 120.960 120.960 122.333 -1.373 RESID 67 (A): HA 4.236 4.236 4.148 0.088 RESID 67 (A): C 180.744 180.744 179.958 0.786 RESID 67 (A): CA 55.636 55.636 55.065 0.571 RESID 67 (A): CB 18.831 18.831 18.351 0.480 RESID 67 (A): H 8.077 8.077 7.683 0.394 RESID 68 (V): N 117.138 117.138 117.744 -0.606 RESID 68 (V): HA 3.888 3.888 3.750 0.138 RESID 68 (V): C 175.871 175.871 177.206 -1.335 RESID 68 (V): CA 66.475 66.475 66.010 0.465 RESID 68 (V): CB 32.470 32.470 31.746 0.724 RESID 68 (V): H 8.372 8.372 7.470 0.902 RESID 69 (F): N 118.918 118.918 118.711 0.207 RESID 69 (F): HA 3.349 3.349 4.123 -0.774 RESID 69 (F): C 176.386 176.386 177.150 -0.764 RESID 69 (F): CA 62.485 62.485 60.239 2.246 RESID 69 (F): CB 40.002 40.002 39.425 0.577 RESID 69 (F): H 7.302 7.302 8.077 -0.775 RESID 70 (A): N 116.542 116.542 121.281 -4.739 RESID 70 (A): HA 4.118 4.118 4.173 -0.055 RESID 70 (A): C 179.117 179.117 179.777 -0.660 RESID 70 (A): CA 54.509 54.509 54.815 -0.306 RESID 70 (A): CB 18.233 18.233 17.816 0.417 RESID 70 (A): H 8.567 8.567 8.666 -0.099 RESID 71 (K): N 116.072 116.072 118.246 -2.174 RESID 71 (K): HA 3.768 3.768 3.849 -0.081 RESID 71 (K): C 176.435 176.435 176.973 -0.538 RESID 71 (K): CA 58.544 58.544 58.270 0.274 RESID 71 (K): CB 32.317 32.317 32.064 0.253 RESID 71 (K): H 7.352 7.352 7.718 -0.366 RESID 72 (Y): N 113.508 113.508 114.253 -0.745 RESID 72 (Y): HA 4.243 4.243 4.448 -0.205 RESID 72 (Y): C 174.345 174.345 175.570 -1.225 RESID 72 (Y): CA 59.557 59.557 57.588 1.969 RESID 72 (Y): CB 39.485 39.485 39.002 0.483 RESID 72 (Y): H 6.797 6.797 7.699 -0.902 RESID 73 (D): N 121.763 121.763 123.224 -1.461 RESID 73 (D): HA 4.600 4.600 4.750 -0.150 RESID 73 (D): C 177.003 177.003 177.359 -0.356 RESID 73 (D): CA 52.501 52.501 53.657 -1.156 RESID 73 (D): CB 39.143 39.143 38.637 0.506 RESID 73 (D): H 7.467 7.467 8.262 -0.795 RESID 74 (V): N 123.097 123.097 118.881 4.216 RESID 74 (V): HA 3.694 3.694 3.684 0.010 RESID 74 (V): C 177.063 177.063 176.788 0.275 RESID 74 (V): CA 65.443 65.443 65.399 0.044 RESID 74 (V): CB 31.830 31.830 31.613 0.217 RESID 74 (V): H 7.806 7.806 7.433 0.373 RESID 75 (D): N 115.890 115.890 117.936 -2.046 RESID 75 (D): HA 4.591 4.591 4.549 0.042 RESID 75 (D): C 177.265 177.265 177.154 0.111 RESID 75 (D): CA 52.888 52.888 54.723 -1.835 RESID 75 (D): CB 39.712 39.712 40.424 -0.712 RESID 75 (D): H 7.994 7.994 8.211 -0.217 RESID 76 (G): N 108.483 108.483 108.751 -0.268 RESID 76 (G): C 174.058 174.058 174.845 -0.787 RESID 76 (G): CA 47.482 47.482 46.565 0.917 RESID 76 (G): H 7.494 7.494 7.995 -0.501 RESID 77 (D): N 120.352 120.352 118.453 1.899 RESID 77 (D): HA 4.482 4.482 4.497 -0.015 RESID 77 (D): C 175.620 175.620 177.144 -1.524 RESID 77 (D): CA 53.702 53.702 53.548 0.154 RESID 77 (D): CB 40.157 40.157 40.953 -0.796 RESID 77 (D): H 8.169 8.169 8.094 0.075 RESID 78 (R): N 115.656 115.656 113.489 2.167 RESID 78 (R): HA 3.867 3.867 4.339 -0.472 RESID 78 (R): C 174.695 174.695 174.220 0.475 RESID 78 (R): CA 55.788 55.788 57.790 -2.002 RESID 78 (R): CB 25.034 25.034 27.849 -2.815 RESID 78 (R): H 10.455 10.455 8.208 2.247 RESID 79 (V): N 118.797 118.797 117.030 1.767 RESID 79 (V): HA 4.678 4.678 4.528 0.150 RESID 79 (V): C 174.286 174.286 174.889 -0.603 RESID 79 (V): CA 61.194 61.194 60.917 0.277 RESID 79 (V): CB 36.221 36.221 35.015 1.206 RESID 79 (V): H 8.031 8.031 7.919 0.112 RESID 80 (L): N 126.993 126.993 122.917 4.076 RESID 80 (L): HA 5.448 5.448 4.848 0.600 RESID 80 (L): C 176.805 176.805 175.253 1.552 RESID 80 (L): CA 52.343 52.343 53.760 -1.417 RESID 80 (L): CB 42.241 42.241 44.603 -2.362 RESID 80 (L): H 9.281 9.281 7.991 1.290 RESID 81 (D): N 130.050 130.050 123.378 6.672 RESID 81 (D): HA 4.399 4.399 5.042 -0.643 RESID 81 (D): C 174.998 174.998 177.684 -2.686 RESID 81 (D): CA 52.548 52.548 52.775 -0.227 RESID 81 (D): CB 40.266 40.266 43.504 -3.238 RESID 81 (D): H 9.641 9.641 8.693 0.948 RESID 82 (A): N 120.186 120.186 121.773 -1.587 RESID 82 (A): HA 3.877 3.877 3.927 -0.050 RESID 82 (A): C 179.744 179.744 179.628 0.116 RESID 82 (A): CA 56.312 56.312 55.226 1.086 RESID 82 (A): CB 18.493 18.493 18.802 -0.309 RESID 82 (A): H 8.685 8.685 8.711 -0.026 RESID 83 (E): N 119.451 119.451 117.930 1.521 RESID 83 (E): HA 4.057 4.057 4.066 -0.009 RESID 83 (E): C 179.015 179.015 178.488 0.527 RESID 83 (E): CA 59.688 59.688 59.075 0.613 RESID 83 (E): CB 29.435 29.435 29.477 -0.042 RESID 83 (E): H 8.059 8.059 8.496 -0.437 RESID 84 (E): N 122.603 122.603 118.695 3.908 RESID 84 (E): HA 4.195 4.195 4.323 -0.128 RESID 84 (E): C 179.925 179.925 178.734 1.191 RESID 84 (E): CA 59.125 59.125 57.786 1.339 RESID 84 (E): CB 30.051 30.051 29.797 0.254 RESID 84 (E): H 8.833 8.833 7.876 0.957 RESID 85 (Q): N 116.738 116.738 120.181 -3.443 RESID 85 (Q): HA 3.646 3.646 3.947 -0.301 RESID 85 (Q): C 177.177 177.177 177.287 -0.110 RESID 85 (Q): CA 59.672 59.672 58.893 0.779 RESID 85 (Q): CB 30.205 30.205 28.629 1.576 RESID 85 (Q): H 8.661 8.661 8.390 0.271 RESID 86 (M): N 119.303 119.303 119.121 0.182 RESID 86 (M): HA 4.121 4.121 4.122 -0.001 RESID 86 (M): C 178.198 178.198 177.752 0.446 RESID 86 (M): CA 58.602 58.602 59.708 -1.106 RESID 86 (M): CB 32.195 32.195 32.389 -0.194 RESID 86 (M): H 7.863 7.863 7.712 0.151 RESID 87 (K): N 120.999 120.999 118.094 2.905 RESID 87 (K): HA 4.080 4.080 3.965 0.115 RESID 87 (K): C 178.301 178.301 179.242 -0.941 RESID 87 (K): CA 59.559 59.559 59.500 0.059 RESID 87 (K): CB 32.134 32.134 32.002 0.132 RESID 87 (K): H 7.971 7.971 7.737 0.234 RESID 88 (M): N 120.163 120.163 119.321 0.842 RESID 88 (M): HA 3.152 3.152 3.972 -0.820 RESID 88 (M): C 176.828 176.828 177.561 -0.733 RESID 88 (M): CA 59.516 59.516 58.525 0.991 RESID 88 (M): CB 33.035 33.035 32.312 0.723 RESID 88 (M): H 7.725 7.725 7.427 0.298 RESID 89 (A): N 120.452 120.452 120.408 0.044 RESID 89 (A): HA 3.816 3.816 3.882 -0.066 RESID 89 (A): C 179.877 179.877 179.432 0.445 RESID 89 (A): CA 55.585 55.585 54.963 0.622 RESID 89 (A): CB 17.914 17.914 17.845 0.069 RESID 89 (A): H 8.520 8.520 8.192 0.328 RESID 90 (H): N 115.747 115.747 118.191 -2.444 RESID 90 (H): HA 4.399 4.399 4.203 0.196 RESID 90 (H): C 177.237 177.237 177.106 0.131 RESID 90 (H): CA 58.572 58.572 59.966 -1.394 RESID 90 (H): CB 28.553 28.553 29.969 -1.416 RESID 90 (H): H 8.152 8.152 8.462 -0.310 RESID 91 (D): N 122.050 122.050 119.664 2.386 RESID 91 (D): HA 4.505 4.505 4.361 0.144 RESID 91 (D): C 178.749 178.749 178.807 -0.058 RESID 91 (D): CA 57.189 57.189 57.200 -0.011 RESID 91 (D): CB 40.544 40.544 40.876 -0.332 RESID 91 (D): H 8.333 8.333 7.858 0.475 RESID 92 (L): N 119.993 119.993 118.649 1.344 RESID 92 (L): HA 4.008 4.008 4.089 -0.081 RESID 92 (L): C 177.901 177.901 179.140 -1.239 RESID 92 (L): CA 57.871 57.871 57.311 0.560 RESID 92 (L): CB 41.528 41.528 41.863 -0.335 RESID 92 (L): H 8.593 8.593 7.733 0.860 RESID 93 (E): N 118.549 118.549 119.777 -1.228 RESID 93 (E): HA 3.991 3.991 4.173 -0.182 RESID 93 (E): C 178.558 178.558 179.392 -0.834 RESID 93 (E): CA 58.924 58.924 58.546 0.378 RESID 93 (E): CB 29.191 29.191 29.341 -0.150 RESID 93 (E): H 7.818 7.818 7.609 0.209 RESID 94 (G): N 106.996 106.996 107.444 -0.448 RESID 94 (G): C 175.242 175.242 176.021 -0.779 RESID 94 (G): CA 46.744 46.744 46.519 0.225 RESID 94 (G): H 7.838 7.838 7.976 -0.138 RESID 95 (Q): N 120.723 120.723 120.904 -0.181 RESID 95 (Q): HA 4.228 4.228 3.990 0.238 RESID 95 (Q): C 177.468 177.468 178.209 -0.741 RESID 95 (Q): CA 57.927 57.927 58.979 -1.052 RESID 95 (Q): CB 29.300 29.300 28.302 0.998 RESID 95 (Q): H 8.022 8.022 7.751 0.271 RESID 96 (K): N 120.649 120.649 119.713 0.936 RESID 96 (K): HA 3.966 3.966 3.902 0.064 RESID 96 (K): C 177.012 177.012 178.837 -1.825 RESID 96 (K): CA 59.145 59.145 59.808 -0.663 RESID 96 (K): CB 32.530 32.530 32.037 0.493 RESID 96 (K): H 8.360 8.360 7.700 0.660 RESID 97 (S): N 114.589 114.589 114.654 -0.065 RESID 97 (S): HA 4.323 4.323 4.280 0.043 RESID 97 (S): C 175.141 175.141 176.621 -1.480 RESID 97 (S): CA 60.369 60.369 61.456 -1.087 RESID 97 (S): CB 63.300 63.300 62.680 0.620 RESID 97 (S): H 8.189 8.189 7.995 0.194 RESID 98 (D): N 121.767 121.767 123.200 -1.433 RESID 98 (D): HA 4.552 4.552 4.419 0.133 RESID 98 (D): C 177.274 177.274 178.499 -1.225 RESID 98 (D): CA 56.143 56.143 57.073 -0.930 RESID 98 (D): CB 40.952 40.952 40.942 0.010 RESID 98 (D): H 8.084 8.084 7.701 0.383 RESID 99 (L): N 120.708 120.708 119.845 0.863 RESID 99 (L): HA 4.172 4.172 3.948 0.224 RESID 99 (L): C 177.628 177.628 179.234 -1.606 RESID 99 (L): CA 57.048 57.048 58.185 -1.137 RESID 99 (L): CB 42.017 42.017 41.833 0.184 RESID 99 (L): H 7.976 7.976 8.348 -0.372 RESID 100 (N): N 117.979 117.979 118.927 -0.948 RESID 100 (N): HA 4.597 4.597 4.365 0.232 RESID 100 (N): C 176.322 176.322 177.488 -1.166 RESID 100 (N): CA 54.742 54.742 56.053 -1.311 RESID 100 (N): CB 38.248 38.248 38.188 0.060 RESID 100 (N): H 8.403 8.403 8.781 -0.378 RESID 101 (N): N 119.113 119.113 117.637 1.476 RESID 101 (N): HA 4.631 4.631 4.506 0.125 RESID 101 (N): C 175.721 175.721 177.238 -1.517 RESID 101 (N): CA 54.642 54.642 56.317 -1.675 RESID 101 (N): CB 38.481 38.481 38.570 -0.089 RESID 101 (N): H 8.213 8.213 7.967 0.246 RESID 102 (Q): N 120.008 120.008 121.658 -1.650 RESID 102 (Q): HA 4.225 4.225 4.111 0.114 RESID 102 (Q): C 176.870 176.870 178.106 -1.236 RESID 102 (Q): CA 57.481 57.481 58.803 -1.322 RESID 102 (Q): CB 29.399 29.399 28.991 0.409 RESID 102 (Q): H 8.163 8.163 8.216 -0.053 RESID 103 (L): N 121.333 121.333 115.493 5.840 RESID 103 (L): HA 4.209 4.209 4.249 -0.040 RESID 103 (L): C 177.379 177.379 177.178 0.201 RESID 103 (L): CA 56.212 56.212 54.945 1.267 RESID 103 (L): CB 42.200 42.200 40.695 1.505 RESID 103 (L): H 8.287 8.287 8.213 0.074 RESID 104 (A): N 122.897 122.897 120.862 2.035 RESID 104 (A): HA 4.251 4.251 4.430 -0.179 RESID 104 (A): C 177.573 177.573 177.120 0.453 RESID 104 (A): CA 53.281 53.281 51.666 1.615 RESID 104 (A): CB 18.990 18.990 19.467 -0.477 RESID 104 (A): H 7.949 7.949 7.168 0.781 RESID 105 (E): N 117.921 117.921 118.578 -0.657 RESID 105 (E): HA 4.278 4.278 4.687 -0.409 RESID 105 (E): C 175.855 175.855 176.005 -0.150 RESID 105 (E): CA 56.654 56.654 55.229 1.425 RESID 105 (E): CB 30.095 30.095 32.590 -2.495 RESID 105 (E): H 7.961 7.961 7.966 -0.005 RESID 106 (L): N 121.805 121.805 122.026 -0.221 RESID 106 (L): HA 4.345 4.345 3.881 0.464 RESID 106 (L): C 176.249 176.249 176.579 -0.330 RESID 106 (L): CA 55.314 55.314 55.390 -0.076 RESID 106 (L): CB 42.585 42.585 41.572 1.013 RESID 106 (L): H 7.919 7.919 8.296 -0.377 N HA C CA CB H RESID 14 (L): -1.218 0.024 -0.618 0.110 -0.064 0.281 RESID 15 (V): -1.175 0.156 ----- -3.390 1.343 -0.278 RESID 16 (P): ----- -0.102 0.318 0.788 1.505 ----- RESID 17 (R): -2.868 0.102 -0.552 0.356 0.234 0.514 RESID 18 (G): 0.125 ----- -0.417 0.590 ----- 0.258 RESID 19 (S): -1.254 0.321 1.478 0.316 1.306 -0.321 RESID 20 (H): 1.723 -0.040 0.393 1.620 0.922 -0.002 RESID 21 (M): -0.114 -0.075 -1.454 -0.180 1.691 -0.070 RESID 22 (A): 1.679 0.124 -2.402 -1.185 1.242 -0.106 RESID 23 (S): 1.615 0.272 -1.072 -1.970 0.955 0.525 RESID 24 (K): 2.171 0.110 -1.843 0.071 0.659 0.580 RESID 25 (R): 0.387 -0.088 -1.343 -0.320 -0.577 0.546 RESID 26 (D): 1.608 0.036 -0.961 -0.575 0.153 0.257 RESID 27 (K): 0.774 0.112 -1.092 0.251 0.158 0.201 RESID 28 (I): 0.099 -0.155 -1.015 1.557 1.021 0.437 RESID 29 (A): -0.403 0.167 -0.138 -0.216 -0.085 0.297 RESID 30 (D): -0.287 -0.140 -0.620 0.701 1.386 0.187 RESID 31 (I): -0.984 -0.186 -0.663 0.676 -0.878 0.376 RESID 32 (Q): -0.276 -0.030 0.843 0.368 0.838 -0.168 RESID 33 (E): 0.657 0.107 -0.424 -0.078 0.434 0.399 RESID 34 (A): 0.230 -0.040 0.471 0.583 0.498 0.793 RESID 35 (L): -1.333 -0.048 -1.136 1.101 -0.097 0.888 RESID 36 (A): -4.552 0.316 -0.994 -1.542 0.696 -0.946 RESID 37 (H): -2.929 0.205 -0.075 0.220 1.679 -0.410 RESID 38 (A): -2.694 -0.031 1.044 2.119 -1.224 0.336 RESID 39 (D): -2.639 0.488 -0.813 -1.407 -0.345 0.538 RESID 40 (A): 9.302 0.290 -1.289 0.081 0.691 -0.123 RESID 41 (N): -3.698 0.146 -0.363 -1.377 -1.917 -0.553 RESID 42 (A): -2.481 -0.063 -1.733 0.121 0.177 0.042 RESID 43 (D): -1.080 0.419 1.738 -0.270 0.105 -0.145 RESID 44 (Q): 2.826 -0.139 -0.114 1.294 -1.235 1.478 RESID 45 (H): 3.026 -0.227 -1.432 0.464 -1.246 0.235 RESID 46 (L): 5.682 0.588 -0.288 -0.912 0.051 0.727 RESID 47 (D): 3.407 0.216 -0.842 1.818 -1.505 0.707 RESID 48 (F): -5.792 -0.224 -1.231 0.021 -0.576 -0.681 RESID 49 (D): -0.264 -0.086 -0.269 -0.153 0.323 0.033 RESID 50 (E): 0.012 -0.016 0.621 0.128 0.415 0.335 RESID 51 (W): -0.184 -0.059 -3.012 -0.874 1.018 -0.091 RESID 52 (R): -2.309 -0.250 -1.616 -0.671 -0.885 0.381 RESID 53 (Q): -0.297 -0.029 -0.444 0.136 -0.350 0.016 RESID 54 (E): -2.088 0.024 -0.752 -0.189 -0.169 -0.534 RESID 55 (L): -0.856 -0.354 0.388 2.275 -0.350 -0.151 RESID 56 (K): 0.577 -0.087 2.091 -0.381 -1.361 0.981 RESID 57 (C): 5.848 -0.032 -0.438 2.695 -1.063 -0.038 RESID 58 (R): -4.716 -0.087 -1.325 0.981 1.832 -0.436 RESID 59 (G): 0.215 ----- -0.104 0.665 ----- 0.023 RESID 60 (H): -0.100 -0.405 -0.408 1.408 0.011 -0.017 RESID 61 (A): -0.762 0.017 0.381 -0.241 -0.856 0.535 RESID 62 (D): 2.565 -0.151 -0.100 1.155 -0.152 0.132 RESID 63 (A): -1.422 -0.271 0.319 1.117 -0.392 1.064 RESID 64 (D): -1.665 0.164 -1.029 0.051 0.515 -1.448 RESID 65 (I): 1.522 -0.219 0.844 2.119 0.550 0.434 RESID 66 (E): -2.167 0.253 -1.480 -0.380 0.795 0.160 RESID 67 (A): -1.373 0.088 0.786 0.571 0.480 0.394 RESID 68 (V): -0.606 0.138 -1.335 0.465 0.724 0.902 RESID 69 (F): 0.207 -0.774 -0.764 2.246 0.577 -0.775 RESID 70 (A): -4.739 -0.055 -0.660 -0.306 0.417 -0.099 RESID 71 (K): -2.174 -0.081 -0.538 0.274 0.253 -0.366 RESID 72 (Y): -0.745 -0.205 -1.225 1.969 0.483 -0.902 RESID 73 (D): -1.461 -0.150 -0.356 -1.156 0.506 -0.795 RESID 74 (V): 4.216 0.010 0.275 0.044 0.217 0.373 RESID 75 (D): -2.046 0.042 0.111 -1.835 -0.712 -0.217 RESID 76 (G): -0.268 ----- -0.787 0.917 ----- -0.501 RESID 77 (D): 1.899 -0.015 -1.524 0.154 -0.796 0.075 RESID 78 (R): 2.167 -0.472 0.475 -2.002 -2.815 2.247 RESID 79 (V): 1.767 0.150 -0.603 0.277 1.206 0.112 RESID 80 (L): 4.076 0.600 1.552 -1.417 -2.362 1.290 RESID 81 (D): 6.672 -0.643 -2.686 -0.227 -3.238 0.948 RESID 82 (A): -1.587 -0.050 0.116 1.086 -0.309 -0.026 RESID 83 (E): 1.521 -0.009 0.527 0.613 -0.042 -0.437 RESID 84 (E): 3.908 -0.128 1.191 1.339 0.254 0.957 RESID 85 (Q): -3.443 -0.301 -0.110 0.779 1.576 0.271 RESID 86 (M): 0.182 -0.001 0.446 -1.106 -0.194 0.151 RESID 87 (K): 2.905 0.115 -0.941 0.059 0.132 0.234 RESID 88 (M): 0.842 -0.820 -0.733 0.991 0.723 0.298 RESID 89 (A): 0.044 -0.066 0.445 0.622 0.069 0.328 RESID 90 (H): -2.444 0.196 0.131 -1.394 -1.416 -0.310 RESID 91 (D): 2.386 0.144 -0.058 -0.011 -0.332 0.475 RESID 92 (L): 1.344 -0.081 -1.239 0.560 -0.335 0.860 RESID 93 (E): -1.228 -0.182 -0.834 0.378 -0.150 0.209 RESID 94 (G): -0.448 ----- -0.779 0.225 ----- -0.138 RESID 95 (Q): -0.181 0.238 -0.741 -1.052 0.998 0.271 RESID 96 (K): 0.936 0.064 -1.825 -0.663 0.493 0.660 RESID 97 (S): -0.065 0.043 -1.480 -1.087 0.620 0.194 RESID 98 (D): -1.433 0.133 -1.225 -0.930 0.010 0.383 RESID 99 (L): 0.863 0.224 -1.606 -1.137 0.184 -0.372 RESID 100 (N): -0.948 0.232 -1.166 -1.311 0.060 -0.378 RESID 101 (N): 1.476 0.125 -1.517 -1.675 -0.089 0.246 RESID 102 (Q): -1.650 0.114 -1.236 -1.322 0.409 -0.053 RESID 103 (L): 5.840 -0.040 0.201 1.267 1.505 0.074 RESID 104 (A): 2.035 -0.179 0.453 1.615 -0.477 0.781 RESID 105 (E): -0.657 -0.409 -0.150 1.425 -2.495 -0.005 RESID 106 (L): -0.221 0.464 -0.330 -0.076 1.013 -0.377 DATA CS_STAT_INFO N RMS: 2.536 ppm Count: 93 Average Difference: -0.134 +/- 2.546 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 97 Average Difference: -0.022 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 1.060 ppm Count: 93 Average Difference: 0.492 +/- 0.943 ppm DATA CS_STAT_INFO CA RMS: 1.109 ppm Count: 94 Average Difference: -0.118 +/- 1.108 ppm DATA CS_STAT_INFO CB RMS: 0.999 ppm Count: 89 Average Difference: -0.056 +/- 1.003 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 93 Average Difference: -0.167 +/- 0.550 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.607 110.607 107.595 3.012 RESID 13 (G): C 173.208 173.208 173.455 -0.247 RESID 13 (G): CA 45.298 45.298 44.942 0.356 RESID 13 (G): H 8.394 8.394 8.076 0.318 RESID 14 (L): N 121.598 121.598 125.160 -3.562 RESID 14 (L): HA 4.348 4.348 4.452 -0.104 RESID 14 (L): C 176.527 176.527 177.159 -0.632 RESID 14 (L): CA 55.160 55.160 54.811 0.349 RESID 14 (L): CB 42.475 42.475 41.786 0.689 RESID 14 (L): H 8.063 8.063 8.315 -0.252 RESID 15 (V): N 122.437 122.437 126.687 -4.250 RESID 15 (V): HA 4.384 4.384 4.071 0.313 RESID 15 (V): CA 59.846 59.846 65.585 -5.739 RESID 15 (V): CB 32.591 32.591 29.923 2.668 RESID 15 (V): H 8.103 8.103 8.473 -0.370 RESID 16 (P): HA 4.395 4.395 4.213 0.182 RESID 16 (P): C 176.519 176.519 178.392 -1.873 RESID 16 (P): CA 63.302 63.302 65.351 -2.049 RESID 16 (P): CB 32.120 32.120 31.717 0.403 RESID 17 (R): N 121.818 121.818 117.191 4.627 RESID 17 (R): HA 4.296 4.296 4.114 0.182 RESID 17 (R): C 176.609 176.609 177.621 -1.012 RESID 17 (R): CA 56.689 56.689 58.301 -1.612 RESID 17 (R): CB 30.802 30.802 29.990 0.812 RESID 17 (R): H 8.491 8.491 8.214 0.277 RESID 18 (G): N 109.904 109.904 108.075 1.829 RESID 18 (G): C 173.903 173.903 174.400 -0.497 RESID 18 (G): CA 45.649 45.649 45.471 0.178 RESID 18 (G): H 8.526 8.526 7.872 0.654 RESID 19 (S): N 115.606 115.606 113.716 1.890 RESID 19 (S): HA 4.375 4.375 4.590 -0.215 RESID 19 (S): C 174.629 174.629 173.398 1.231 RESID 19 (S): CA 59.087 59.087 58.486 0.601 RESID 19 (S): CB 63.703 63.703 64.721 -1.018 RESID 19 (S): H 8.143 8.143 7.903 0.240 RESID 20 (H): N 120.215 120.215 123.813 -3.598 RESID 20 (H): HA 4.630 4.630 4.530 0.100 RESID 20 (H): C 175.272 175.272 175.903 -0.631 RESID 20 (H): CA 56.893 56.893 57.747 -0.854 RESID 20 (H): CB 29.460 29.460 30.261 -0.801 RESID 20 (H): H 8.291 8.291 8.540 -0.249 RESID 21 (M): N 120.799 120.799 120.980 -0.181 RESID 21 (M): HA 4.265 4.265 4.192 0.073 RESID 21 (M): C 175.870 175.870 177.396 -1.526 RESID 21 (M): CA 57.111 57.111 58.692 -1.581 RESID 21 (M): CB 33.032 33.032 32.571 0.461 RESID 21 (M): H 8.246 8.246 8.644 -0.398 RESID 22 (A): N 123.852 123.852 120.253 3.599 RESID 22 (A): HA 4.177 4.177 3.873 0.304 RESID 22 (A): C 177.650 177.650 178.951 -1.301 RESID 22 (A): CA 53.925 53.925 54.820 -0.895 RESID 22 (A): CB 18.800 18.800 18.020 0.780 RESID 22 (A): H 8.336 8.336 8.403 -0.067 RESID 23 (S): N 114.231 114.231 112.769 1.462 RESID 23 (S): HA 4.401 4.401 4.185 0.216 RESID 23 (S): C 175.352 175.352 176.487 -1.135 RESID 23 (S): CA 59.401 59.401 61.140 -1.739 RESID 23 (S): CB 63.755 63.755 62.705 1.050 RESID 23 (S): H 8.204 8.204 7.616 0.588 RESID 24 (K): N 123.227 123.227 121.219 2.008 RESID 24 (K): HA 4.122 4.122 4.027 0.095 RESID 24 (K): C 177.114 177.114 179.015 -1.901 RESID 24 (K): CA 58.925 58.925 58.871 0.054 RESID 24 (K): CB 32.610 32.610 32.144 0.466 RESID 24 (K): H 8.230 8.230 7.423 0.807 RESID 25 (R): N 120.391 120.391 119.731 0.660 RESID 25 (R): HA 3.928 3.928 3.932 -0.004 RESID 25 (R): C 177.079 177.079 178.020 -0.941 RESID 25 (R): CA 59.101 59.101 59.806 -0.705 RESID 25 (R): CB 29.590 29.590 30.245 -0.655 RESID 25 (R): H 8.292 8.292 8.186 0.106 RESID 26 (D): N 120.402 120.402 119.167 1.235 RESID 26 (D): HA 4.473 4.473 4.463 0.010 RESID 26 (D): C 177.245 177.245 178.269 -1.024 RESID 26 (D): CA 56.265 56.265 57.039 -0.774 RESID 26 (D): CB 40.426 40.426 40.242 0.184 RESID 26 (D): H 8.260 8.260 8.069 0.191 RESID 27 (K): N 121.884 121.884 121.365 0.519 RESID 27 (K): HA 4.176 4.176 4.067 0.109 RESID 27 (K): C 177.769 177.769 178.771 -1.002 RESID 27 (K): CA 59.566 59.566 59.405 0.161 RESID 27 (K): CB 32.658 32.658 32.444 0.214 RESID 27 (K): H 8.075 8.075 7.624 0.451 RESID 28 (I): N 118.906 118.906 118.753 0.153 RESID 28 (I): HA 3.656 3.656 3.797 -0.141 RESID 28 (I): C 176.981 176.981 178.105 -1.124 RESID 28 (I): CA 64.838 64.838 63.110 1.728 RESID 28 (I): CB 37.761 37.761 36.523 1.238 RESID 28 (I): H 8.029 8.029 7.532 0.497 RESID 29 (A): N 122.140 122.140 124.178 -2.038 RESID 29 (A): HA 4.377 4.377 3.913 0.464 RESID 29 (A): C 179.641 179.641 179.338 0.303 RESID 29 (A): CA 54.762 54.762 55.295 -0.533 RESID 29 (A): CB 18.241 18.241 18.293 -0.052 RESID 29 (A): H 8.125 8.125 7.699 0.426 RESID 30 (D): N 118.264 118.264 118.563 -0.299 RESID 30 (D): HA 4.416 4.416 4.372 0.044 RESID 30 (D): C 177.548 177.548 178.891 -1.343 RESID 30 (D): CA 57.411 57.411 57.471 -0.060 RESID 30 (D): CB 42.351 42.351 40.460 1.891 RESID 30 (D): H 8.032 8.032 8.276 -0.244 RESID 31 (I): N 119.877 119.877 120.035 -0.158 RESID 31 (I): HA 3.492 3.492 3.833 -0.341 RESID 31 (I): C 177.006 177.006 177.726 -0.720 RESID 31 (I): CA 64.957 64.957 63.900 1.058 RESID 31 (I): CB 37.176 37.176 38.223 -1.047 RESID 31 (I): H 8.011 8.011 7.601 0.410 RESID 32 (Q): N 118.920 118.920 120.884 -1.964 RESID 32 (Q): HA 3.877 3.877 3.922 -0.045 RESID 32 (Q): C 178.977 178.977 178.186 0.791 RESID 32 (Q): CA 60.120 60.120 59.871 0.249 RESID 32 (Q): CB 29.352 29.352 28.646 0.706 RESID 32 (Q): H 8.545 8.545 8.449 0.096 RESID 33 (E): N 120.014 120.014 119.104 0.910 RESID 33 (E): HA 4.065 4.065 3.524 0.541 RESID 33 (E): C 178.491 178.491 179.012 -0.521 RESID 33 (E): CA 59.283 59.283 59.008 0.275 RESID 33 (E): CB 29.168 29.168 28.656 0.512 RESID 33 (E): H 8.081 8.081 7.674 0.407 RESID 34 (A): N 123.236 123.236 121.945 1.291 RESID 34 (A): HA 3.930 3.930 3.976 -0.046 RESID 34 (A): C 179.129 179.129 179.046 0.083 RESID 34 (A): CA 55.367 55.367 55.002 0.365 RESID 34 (A): CB 18.810 18.810 18.446 0.364 RESID 34 (A): H 8.319 8.319 7.432 0.887 RESID 35 (L): N 117.635 117.635 119.838 -2.203 RESID 35 (L): HA 4.015 4.015 4.184 -0.169 RESID 35 (L): C 177.772 177.772 179.370 -1.598 RESID 35 (L): CA 58.222 58.222 57.188 1.034 RESID 35 (L): CB 42.139 42.139 42.001 0.138 RESID 35 (L): H 8.384 8.384 7.648 0.736 RESID 36 (A): N 117.942 117.942 122.376 -4.434 RESID 36 (A): HA 4.234 4.234 4.051 0.183 RESID 36 (A): C 178.195 178.195 179.243 -1.048 RESID 36 (A): CA 53.510 53.510 54.977 -1.467 RESID 36 (A): CB 18.836 18.836 18.533 0.303 RESID 36 (A): H 7.339 7.339 8.093 -0.754 RESID 37 (H): N 114.226 114.226 114.851 -0.625 RESID 37 (H): HA 4.694 4.694 4.525 0.169 RESID 37 (H): C 174.813 174.813 175.201 -0.388 RESID 37 (H): CA 56.789 56.789 56.005 0.784 RESID 37 (H): CB 30.662 30.662 28.057 2.605 RESID 37 (H): H 7.760 7.760 8.426 -0.666 RESID 38 (A): N 119.065 119.065 120.380 -1.315 RESID 38 (A): HA 4.227 4.227 4.418 -0.191 RESID 38 (A): C 177.277 177.277 176.272 1.005 RESID 38 (A): CA 54.329 54.329 52.331 1.998 RESID 38 (A): CB 19.515 19.515 21.034 -1.519 RESID 38 (A): H 8.088 8.088 7.832 0.256 RESID 39 (D): N 116.841 116.841 119.537 -2.696 RESID 39 (D): HA 4.613 4.613 4.231 0.382 RESID 39 (D): C 176.150 176.150 176.936 -0.786 RESID 39 (D): CA 53.718 53.718 55.458 -1.740 RESID 39 (D): CB 38.660 38.660 38.791 -0.131 RESID 39 (D): H 8.227 8.227 7.883 0.344 RESID 40 (A): N 132.040 132.040 122.849 9.191 RESID 40 (A): HA 4.176 4.176 3.984 0.192 RESID 40 (A): C 177.622 177.622 179.190 -1.568 RESID 40 (A): CA 54.476 54.476 54.432 0.044 RESID 40 (A): CB 19.615 19.615 18.983 0.632 RESID 40 (A): H 8.234 8.234 8.408 -0.174 RESID 41 (N): N 112.590 112.590 115.638 -3.048 RESID 41 (N): HA 4.787 4.787 4.540 0.247 RESID 41 (N): C 174.023 174.023 175.075 -1.052 RESID 41 (N): CA 51.556 51.556 52.851 -1.295 RESID 41 (N): CB 36.952 36.952 37.822 -0.869 RESID 41 (N): H 7.773 7.773 8.256 -0.483 RESID 42 (A): N 120.067 120.067 121.365 -1.298 RESID 42 (A): HA 3.995 3.995 4.099 -0.104 RESID 42 (A): C 175.449 175.449 177.090 -1.641 RESID 42 (A): CA 53.334 53.334 53.234 0.100 RESID 42 (A): CB 17.114 17.114 17.043 0.071 RESID 42 (A): H 7.826 7.826 7.914 -0.088 RESID 43 (D): N 116.878 116.878 119.014 -2.136 RESID 43 (D): HA 4.804 4.804 4.771 0.033 RESID 43 (D): C 178.263 178.263 176.949 1.314 RESID 43 (D): CA 52.957 52.957 54.059 -1.102 RESID 43 (D): CB 41.009 41.009 41.918 -0.909 RESID 43 (D): H 8.054 8.054 8.210 -0.156 RESID 44 (Q): N 116.908 116.908 115.358 1.550 RESID 44 (Q): HA 3.813 3.813 3.733 0.080 RESID 44 (Q): C 173.903 173.903 173.311 0.592 RESID 44 (Q): CA 58.407 58.407 57.207 1.200 RESID 44 (Q): CB 25.863 25.863 27.397 -1.534 RESID 44 (Q): H 9.812 9.812 8.503 1.309 RESID 45 (H): N 116.093 116.093 113.388 2.705 RESID 45 (H): HA 4.691 4.691 4.869 -0.178 RESID 45 (H): C 172.739 172.739 174.046 -1.307 RESID 45 (H): CA 54.059 54.059 54.144 -0.085 RESID 45 (H): CB 30.756 30.756 32.260 -1.504 RESID 45 (H): H 8.297 8.297 7.676 0.621 RESID 46 (L): N 127.499 127.499 124.076 3.423 RESID 46 (L): HA 5.390 5.390 4.587 0.803 RESID 46 (L): C 175.125 175.125 175.352 -0.227 RESID 46 (L): CA 53.152 53.152 54.242 -1.090 RESID 46 (L): CB 42.793 42.793 43.567 -0.774 RESID 46 (L): H 8.900 8.900 8.696 0.204 RESID 47 (D): N 126.851 126.851 126.982 -0.131 RESID 47 (D): HA 5.139 5.139 4.976 0.163 RESID 47 (D): C 175.732 175.732 176.951 -1.219 RESID 47 (D): CA 54.130 54.130 53.143 0.987 RESID 47 (D): CB 41.943 41.943 42.887 -0.944 RESID 47 (D): H 9.149 9.149 8.492 0.657 RESID 48 (F): N 119.637 119.637 124.199 -4.562 RESID 48 (F): HA 3.546 3.546 3.707 -0.161 RESID 48 (F): C 175.740 175.740 176.154 -0.414 RESID 48 (F): CA 62.782 62.782 62.225 0.557 RESID 48 (F): CB 38.672 38.672 39.041 -0.369 RESID 48 (F): H 8.240 8.240 8.896 -0.656 RESID 49 (D): N 117.321 117.321 117.747 -0.426 RESID 49 (D): HA 4.256 4.256 4.154 0.102 RESID 49 (D): C 178.782 178.782 178.651 0.131 RESID 49 (D): CA 58.069 58.069 57.792 0.277 RESID 49 (D): CB 40.422 40.422 39.891 0.531 RESID 49 (D): H 8.548 8.548 8.595 -0.047 RESID 50 (E): N 120.846 120.846 120.120 0.726 RESID 50 (E): HA 4.024 4.024 4.024 -0.000 RESID 50 (E): C 179.413 179.413 178.650 0.763 RESID 50 (E): CA 59.225 59.225 59.038 0.187 RESID 50 (E): CB 29.976 29.976 29.216 0.760 RESID 50 (E): H 8.148 8.148 7.752 0.396 RESID 51 (W): N 121.220 121.220 121.736 -0.516 RESID 51 (W): HA 4.102 4.102 4.113 -0.011 RESID 51 (W): C 174.989 174.989 177.933 -2.944 RESID 51 (W): CA 59.697 59.697 59.975 -0.278 RESID 51 (W): CB 30.331 30.331 29.520 0.811 RESID 51 (W): H 8.102 8.102 8.009 0.093 RESID 52 (R): N 117.403 117.403 119.684 -2.281 RESID 52 (R): HA 3.472 3.472 3.112 0.360 RESID 52 (R): C 177.176 177.176 178.539 -1.363 RESID 52 (R): CA 59.421 59.421 59.515 -0.094 RESID 52 (R): CB 29.386 29.386 29.447 -0.061 RESID 52 (R): H 8.829 8.829 8.170 0.659 RESID 53 (Q): N 116.854 116.854 116.619 0.235 RESID 53 (Q): HA 3.928 3.928 3.896 0.032 RESID 53 (Q): C 177.910 177.910 178.437 -0.527 RESID 53 (Q): CA 59.160 59.160 58.388 0.772 RESID 53 (Q): CB 28.214 28.214 28.152 0.062 RESID 53 (Q): H 8.102 8.102 7.862 0.240 RESID 54 (E): N 118.214 118.214 120.733 -2.519 RESID 54 (E): HA 4.035 4.035 3.981 0.054 RESID 54 (E): C 177.416 177.416 178.490 -1.074 RESID 54 (E): CA 58.554 58.554 58.685 -0.131 RESID 54 (E): CB 29.089 29.089 29.203 -0.114 RESID 54 (E): H 7.335 7.335 7.893 -0.558 RESID 55 (L): N 117.158 117.158 118.268 -1.110 RESID 55 (L): HA 3.719 3.719 3.906 -0.187 RESID 55 (L): C 179.531 179.531 178.980 0.551 RESID 55 (L): CA 58.197 58.197 56.135 2.062 RESID 55 (L): CB 40.950 40.950 40.794 0.156 RESID 55 (L): H 7.808 7.808 7.727 0.081 RESID 56 (K): N 122.361 122.361 121.404 0.957 RESID 56 (K): HA 4.152 4.152 4.026 0.126 RESID 56 (K): C 180.894 180.894 178.539 2.355 RESID 56 (K): CA 59.120 59.120 59.831 -0.711 RESID 56 (K): CB 30.939 30.939 32.183 -1.244 RESID 56 (K): H 9.053 9.053 7.670 1.383 RESID 57 (C): N 119.075 119.075 113.132 5.943 RESID 57 (C): HA 4.272 4.272 4.228 0.044 RESID 57 (C): C 175.341 175.341 175.946 -0.605 RESID 57 (C): CA 62.333 62.333 59.822 2.511 RESID 57 (C): CB 26.138 26.138 27.347 -1.209 RESID 57 (C): H 7.613 7.613 7.539 0.074 RESID 58 (R): N 117.365 117.365 120.653 -3.288 RESID 58 (R): HA 4.284 4.284 4.330 -0.046 RESID 58 (R): C 175.407 175.407 176.586 -1.179 RESID 58 (R): CA 56.137 56.137 55.659 0.478 RESID 58 (R): CB 31.128 31.128 29.162 1.966 RESID 58 (R): H 7.015 7.015 7.451 -0.436 RESID 59 (G): N 106.720 106.720 106.994 -0.274 RESID 59 (G): C 174.308 174.308 174.268 0.040 RESID 59 (G): CA 45.858 45.858 45.335 0.523 RESID 59 (G): H 7.709 7.709 7.714 -0.005 RESID 60 (H): N 119.631 119.631 119.175 0.456 RESID 60 (H): HA 4.358 4.358 4.787 -0.429 RESID 60 (H): C 173.943 173.943 174.127 -0.184 RESID 60 (H): CA 56.935 56.935 55.330 1.605 RESID 60 (H): CB 31.979 31.979 32.073 -0.094 RESID 60 (H): H 7.755 7.755 8.094 -0.339 RESID 61 (A): N 124.465 124.465 124.256 0.209 RESID 61 (A): HA 4.401 4.401 4.416 -0.015 RESID 61 (A): C 178.070 178.070 177.758 0.312 RESID 61 (A): CA 51.535 51.535 51.070 0.465 RESID 61 (A): CB 19.539 19.539 20.485 -0.946 RESID 61 (A): H 9.006 9.006 8.329 0.677 RESID 62 (D): N 122.759 122.759 119.357 3.402 RESID 62 (D): HA 4.352 4.352 4.418 -0.066 RESID 62 (D): C 177.766 177.766 178.310 -0.544 RESID 62 (D): CA 58.374 58.374 57.005 1.369 RESID 62 (D): CB 40.571 40.571 40.903 -0.332 RESID 62 (D): H 8.821 8.821 8.713 0.108 RESID 63 (A): N 119.694 119.694 122.206 -2.512 RESID 63 (A): HA 4.210 4.210 4.301 -0.091 RESID 63 (A): C 179.880 179.880 179.268 0.612 RESID 63 (A): CA 55.418 55.418 54.614 0.804 RESID 63 (A): CB 18.429 18.429 18.501 -0.072 RESID 63 (A): H 8.954 8.954 8.124 0.830 RESID 64 (D): N 117.916 117.916 118.870 -0.954 RESID 64 (D): HA 4.653 4.653 4.504 0.149 RESID 64 (D): C 176.980 176.980 178.350 -1.370 RESID 64 (D): CA 57.036 57.036 57.027 0.009 RESID 64 (D): CB 41.202 41.202 40.783 0.418 RESID 64 (D): H 7.099 7.099 8.582 -1.483 RESID 65 (I): N 120.397 120.397 119.377 1.020 RESID 65 (I): HA 3.586 3.586 3.917 -0.331 RESID 65 (I): C 178.703 178.703 177.495 1.208 RESID 65 (I): CA 66.401 66.401 64.630 1.771 RESID 65 (I): CB 38.499 38.499 38.085 0.414 RESID 65 (I): H 8.080 8.080 7.473 0.607 RESID 66 (E): N 117.963 117.963 121.019 -3.056 RESID 66 (E): HA 4.387 4.387 4.232 0.155 RESID 66 (E): C 177.375 177.375 178.593 -1.218 RESID 66 (E): CA 59.366 59.366 60.092 -0.726 RESID 66 (E): CB 30.049 30.049 29.685 0.364 RESID 66 (E): H 8.165 8.165 7.787 0.378 RESID 67 (A): N 120.960 120.960 121.675 -0.715 RESID 67 (A): HA 4.236 4.236 4.150 0.086 RESID 67 (A): C 180.744 180.744 179.925 0.819 RESID 67 (A): CA 55.636 55.636 55.347 0.289 RESID 67 (A): CB 18.831 18.831 18.235 0.596 RESID 67 (A): H 8.077 8.077 7.712 0.365 RESID 68 (V): N 117.138 117.138 118.447 -1.309 RESID 68 (V): HA 3.888 3.888 3.741 0.147 RESID 68 (V): C 175.871 175.871 177.834 -1.963 RESID 68 (V): CA 66.475 66.475 66.102 0.373 RESID 68 (V): CB 32.470 32.470 32.018 0.452 RESID 68 (V): H 8.372 8.372 7.609 0.763 RESID 69 (F): N 118.918 118.918 121.059 -2.141 RESID 69 (F): HA 3.349 3.349 4.222 -0.873 RESID 69 (F): C 176.386 176.386 177.260 -0.874 RESID 69 (F): CA 62.485 62.485 61.107 1.378 RESID 69 (F): CB 40.002 40.002 39.196 0.806 RESID 69 (F): H 7.302 7.302 8.344 -1.042 RESID 70 (A): N 116.542 116.542 122.256 -5.714 RESID 70 (A): HA 4.118 4.118 3.861 0.257 RESID 70 (A): C 179.117 179.117 179.633 -0.516 RESID 70 (A): CA 54.509 54.509 55.016 -0.507 RESID 70 (A): CB 18.233 18.233 17.797 0.436 RESID 70 (A): H 8.567 8.567 8.959 -0.392 RESID 71 (K): N 116.072 116.072 117.024 -0.952 RESID 71 (K): HA 3.768 3.768 3.821 -0.053 RESID 71 (K): C 176.435 176.435 176.775 -0.340 RESID 71 (K): CA 58.544 58.544 58.302 0.242 RESID 71 (K): CB 32.317 32.317 31.922 0.395 RESID 71 (K): H 7.352 7.352 7.610 -0.258 RESID 72 (Y): N 113.508 113.508 113.025 0.483 RESID 72 (Y): HA 4.243 4.243 4.460 -0.217 RESID 72 (Y): C 174.345 174.345 175.409 -1.064 RESID 72 (Y): CA 59.557 59.557 57.351 2.206 RESID 72 (Y): CB 39.485 39.485 39.304 0.180 RESID 72 (Y): H 6.797 6.797 7.672 -0.875 RESID 73 (D): N 121.763 121.763 120.994 0.769 RESID 73 (D): HA 4.600 4.600 4.486 0.114 RESID 73 (D): C 177.003 177.003 176.922 0.081 RESID 73 (D): CA 52.501 52.501 52.904 -0.403 RESID 73 (D): CB 39.143 39.143 38.250 0.893 RESID 73 (D): H 7.467 7.467 8.398 -0.931 RESID 74 (V): N 123.097 123.097 114.978 8.119 RESID 74 (V): HA 3.694 3.694 3.692 0.002 RESID 74 (V): C 177.063 177.063 176.558 0.505 RESID 74 (V): CA 65.443 65.443 64.977 0.466 RESID 74 (V): CB 31.830 31.830 31.706 0.124 RESID 74 (V): H 7.806 7.806 7.594 0.212 RESID 75 (D): N 115.890 115.890 116.754 -0.864 RESID 75 (D): HA 4.591 4.591 4.601 -0.010 RESID 75 (D): C 177.265 177.265 176.561 0.704 RESID 75 (D): CA 52.888 52.888 52.947 -0.059 RESID 75 (D): CB 39.712 39.712 41.202 -1.490 RESID 75 (D): H 7.994 7.994 8.110 -0.116 RESID 76 (G): N 108.483 108.483 108.837 -0.354 RESID 76 (G): C 174.058 174.058 175.285 -1.227 RESID 76 (G): CA 47.482 47.482 45.902 1.580 RESID 76 (G): H 7.494 7.494 8.136 -0.642 RESID 77 (D): N 120.352 120.352 120.105 0.247 RESID 77 (D): HA 4.482 4.482 4.459 0.023 RESID 77 (D): C 175.620 175.620 176.998 -1.378 RESID 77 (D): CA 53.702 53.702 54.502 -0.800 RESID 77 (D): CB 40.157 40.157 41.481 -1.324 RESID 77 (D): H 8.169 8.169 8.775 -0.606 RESID 78 (R): N 115.656 115.656 115.038 0.618 RESID 78 (R): HA 3.867 3.867 4.128 -0.261 RESID 78 (R): C 174.695 174.695 174.596 0.099 RESID 78 (R): CA 55.788 55.788 57.219 -1.431 RESID 78 (R): CB 25.034 25.034 28.098 -3.064 RESID 78 (R): H 10.455 10.455 8.606 1.849 RESID 79 (V): N 118.797 118.797 118.217 0.580 RESID 79 (V): HA 4.678 4.678 4.272 0.406 RESID 79 (V): C 174.286 174.286 174.212 0.074 RESID 79 (V): CA 61.194 61.194 61.146 0.048 RESID 79 (V): CB 36.221 36.221 33.848 2.373 RESID 79 (V): H 8.031 8.031 7.747 0.284 RESID 80 (L): N 126.993 126.993 128.633 -1.640 RESID 80 (L): HA 5.448 5.448 4.487 0.961 RESID 80 (L): C 176.805 176.805 175.943 0.862 RESID 80 (L): CA 52.343 52.343 55.176 -2.833 RESID 80 (L): CB 42.241 42.241 43.100 -0.859 RESID 80 (L): H 9.281 9.281 8.436 0.845 RESID 81 (D): N 130.050 130.050 123.151 6.899 RESID 81 (D): HA 4.399 4.399 4.672 -0.273 RESID 81 (D): C 174.998 174.998 176.970 -1.972 RESID 81 (D): CA 52.548 52.548 54.057 -1.509 RESID 81 (D): CB 40.266 40.266 43.114 -2.848 RESID 81 (D): H 9.641 9.641 8.325 1.316 RESID 82 (A): N 120.186 120.186 126.789 -6.603 RESID 82 (A): HA 3.877 3.877 4.138 -0.261 RESID 82 (A): C 179.744 179.744 179.158 0.586 RESID 82 (A): CA 56.312 56.312 55.113 1.199 RESID 82 (A): CB 18.493 18.493 18.982 -0.489 RESID 82 (A): H 8.685 8.685 8.683 0.002 RESID 83 (E): N 119.451 119.451 117.738 1.713 RESID 83 (E): HA 4.057 4.057 4.048 0.009 RESID 83 (E): C 179.015 179.015 178.079 0.936 RESID 83 (E): CA 59.688 59.688 58.567 1.121 RESID 83 (E): CB 29.435 29.435 29.537 -0.102 RESID 83 (E): H 8.059 8.059 8.646 -0.587 RESID 84 (E): N 122.603 122.603 120.035 2.568 RESID 84 (E): HA 4.195 4.195 4.038 0.157 RESID 84 (E): C 179.925 179.925 178.530 1.395 RESID 84 (E): CA 59.125 59.125 59.155 -0.030 RESID 84 (E): CB 30.051 30.051 29.000 1.051 RESID 84 (E): H 8.833 8.833 8.431 0.402 RESID 85 (Q): N 116.738 116.738 118.737 -1.999 RESID 85 (Q): HA 3.646 3.646 3.940 -0.294 RESID 85 (Q): C 177.177 177.177 177.969 -0.792 RESID 85 (Q): CA 59.672 59.672 59.061 0.611 RESID 85 (Q): CB 30.205 30.205 28.479 1.726 RESID 85 (Q): H 8.661 8.661 7.732 0.929 RESID 86 (M): N 119.303 119.303 119.300 0.003 RESID 86 (M): HA 4.121 4.121 4.086 0.035 RESID 86 (M): C 178.198 178.198 177.969 0.229 RESID 86 (M): CA 58.602 58.602 58.921 -0.319 RESID 86 (M): CB 32.195 32.195 32.275 -0.080 RESID 86 (M): H 7.863 7.863 7.484 0.379 RESID 87 (K): N 120.999 120.999 119.472 1.527 RESID 87 (K): HA 4.080 4.080 3.945 0.135 RESID 87 (K): C 178.301 178.301 178.965 -0.664 RESID 87 (K): CA 59.559 59.559 59.736 -0.177 RESID 87 (K): CB 32.134 32.134 32.410 -0.277 RESID 87 (K): H 7.971 7.971 7.806 0.165 RESID 88 (M): N 120.163 120.163 119.138 1.025 RESID 88 (M): HA 3.152 3.152 4.072 -0.920 RESID 88 (M): C 176.828 176.828 177.751 -0.923 RESID 88 (M): CA 59.516 59.516 59.077 0.439 RESID 88 (M): CB 33.035 33.035 32.447 0.589 RESID 88 (M): H 7.725 7.725 8.212 -0.487 RESID 89 (A): N 120.452 120.452 120.403 0.049 RESID 89 (A): HA 3.816 3.816 3.816 0.000 RESID 89 (A): C 179.877 179.877 179.327 0.550 RESID 89 (A): CA 55.585 55.585 55.197 0.388 RESID 89 (A): CB 17.914 17.914 17.697 0.217 RESID 89 (A): H 8.520 8.520 8.231 0.289 RESID 90 (H): N 115.747 115.747 116.786 -1.039 RESID 90 (H): HA 4.399 4.399 4.252 0.147 RESID 90 (H): C 177.237 177.237 177.160 0.077 RESID 90 (H): CA 58.572 58.572 59.686 -1.114 RESID 90 (H): CB 28.553 28.553 29.842 -1.289 RESID 90 (H): H 8.152 8.152 8.328 -0.176 RESID 91 (D): N 122.050 122.050 120.326 1.724 RESID 91 (D): HA 4.505 4.505 4.386 0.119 RESID 91 (D): C 178.749 178.749 178.532 0.217 RESID 91 (D): CA 57.189 57.189 57.376 -0.187 RESID 91 (D): CB 40.544 40.544 40.753 -0.209 RESID 91 (D): H 8.333 8.333 7.984 0.349 RESID 92 (L): N 119.993 119.993 119.901 0.092 RESID 92 (L): HA 4.008 4.008 3.922 0.086 RESID 92 (L): C 177.901 177.901 179.327 -1.426 RESID 92 (L): CA 57.871 57.871 58.862 -0.991 RESID 92 (L): CB 41.528 41.528 41.809 -0.281 RESID 92 (L): H 8.593 8.593 8.087 0.506 RESID 93 (E): N 118.549 118.549 118.287 0.262 RESID 93 (E): HA 3.991 3.991 3.926 0.065 RESID 93 (E): C 178.558 178.558 179.144 -0.586 RESID 93 (E): CA 58.924 58.924 59.324 -0.400 RESID 93 (E): CB 29.191 29.191 29.248 -0.057 RESID 93 (E): H 7.818 7.818 7.726 0.092 RESID 94 (G): N 106.996 106.996 107.404 -0.408 RESID 94 (G): C 175.242 175.242 176.521 -1.279 RESID 94 (G): CA 46.744 46.744 47.112 -0.368 RESID 94 (G): H 7.838 7.838 8.402 -0.564 RESID 95 (Q): N 120.723 120.723 120.152 0.571 RESID 95 (Q): HA 4.228 4.228 4.180 0.048 RESID 95 (Q): C 177.468 177.468 178.004 -0.536 RESID 95 (Q): CA 57.927 57.927 57.984 -0.057 RESID 95 (Q): CB 29.300 29.300 28.720 0.580 RESID 95 (Q): H 8.022 8.022 8.236 -0.214 RESID 96 (K): N 120.649 120.649 121.618 -0.969 RESID 96 (K): HA 3.966 3.966 3.927 0.039 RESID 96 (K): C 177.012 177.012 178.525 -1.513 RESID 96 (K): CA 59.145 59.145 59.828 -0.683 RESID 96 (K): CB 32.530 32.530 32.286 0.244 RESID 96 (K): H 8.360 8.360 8.136 0.224 RESID 97 (S): N 114.589 114.589 113.760 0.829 RESID 97 (S): HA 4.323 4.323 4.107 0.216 RESID 97 (S): C 175.141 175.141 176.242 -1.101 RESID 97 (S): CA 60.369 60.369 61.996 -1.627 RESID 97 (S): CB 63.300 63.300 62.952 0.348 RESID 97 (S): H 8.189 8.189 8.145 0.044 RESID 98 (D): N 121.767 121.767 122.230 -0.463 RESID 98 (D): HA 4.552 4.552 4.395 0.157 RESID 98 (D): C 177.274 177.274 178.331 -1.057 RESID 98 (D): CA 56.143 56.143 57.140 -0.997 RESID 98 (D): CB 40.952 40.952 40.834 0.118 RESID 98 (D): H 8.084 8.084 7.558 0.526 RESID 99 (L): N 120.708 120.708 120.025 0.683 RESID 99 (L): HA 4.172 4.172 4.014 0.158 RESID 99 (L): C 177.628 177.628 178.915 -1.287 RESID 99 (L): CA 57.048 57.048 58.506 -1.458 RESID 99 (L): CB 42.017 42.017 41.758 0.259 RESID 99 (L): H 7.976 7.976 7.915 0.061 RESID 100 (N): N 117.979 117.979 118.247 -0.268 RESID 100 (N): HA 4.597 4.597 4.322 0.275 RESID 100 (N): C 176.322 176.322 177.758 -1.436 RESID 100 (N): CA 54.742 54.742 56.438 -1.696 RESID 100 (N): CB 38.248 38.248 37.742 0.506 RESID 100 (N): H 8.403 8.403 8.380 0.023 RESID 101 (N): N 119.113 119.113 118.443 0.670 RESID 101 (N): HA 4.631 4.631 4.453 0.178 RESID 101 (N): C 175.721 175.721 176.443 -0.722 RESID 101 (N): CA 54.642 54.642 55.707 -1.065 RESID 101 (N): CB 38.481 38.481 38.594 -0.113 RESID 101 (N): H 8.213 8.213 7.855 0.358 RESID 102 (Q): N 120.008 120.008 118.901 1.107 RESID 102 (Q): HA 4.225 4.225 4.092 0.133 RESID 102 (Q): C 176.870 176.870 177.905 -1.035 RESID 102 (Q): CA 57.481 57.481 58.053 -0.572 RESID 102 (Q): CB 29.399 29.399 29.012 0.387 RESID 102 (Q): H 8.163 8.163 7.756 0.407 RESID 103 (L): N 121.333 121.333 120.058 1.275 RESID 103 (L): HA 4.209 4.209 4.026 0.183 RESID 103 (L): C 177.379 177.379 177.487 -0.108 RESID 103 (L): CA 56.212 56.212 56.690 -0.478 RESID 103 (L): CB 42.200 42.200 42.683 -0.483 RESID 103 (L): H 8.287 8.287 8.142 0.145 RESID 104 (A): N 122.897 122.897 119.646 3.251 RESID 104 (A): HA 4.251 4.251 4.021 0.230 RESID 104 (A): C 177.573 177.573 176.010 1.563 RESID 104 (A): CA 53.281 53.281 52.261 1.020 RESID 104 (A): CB 18.990 18.990 18.334 0.656 RESID 104 (A): H 7.949 7.949 7.492 0.457 RESID 105 (E): N 117.921 117.921 118.076 -0.155 RESID 105 (E): HA 4.278 4.278 4.097 0.181 RESID 105 (E): C 175.855 175.855 175.324 0.531 RESID 105 (E): CA 56.654 56.654 56.719 -0.065 RESID 105 (E): CB 30.095 30.095 29.350 0.745 RESID 105 (E): H 7.961 7.961 8.173 -0.212 RESID 106 (L): N 121.805 121.805 121.522 0.283 RESID 106 (L): HA 4.345 4.345 4.524 -0.179 RESID 106 (L): C 176.249 176.249 175.796 0.453 RESID 106 (L): CA 55.314 55.314 54.651 0.663 RESID 106 (L): CB 42.585 42.585 42.735 -0.150 RESID 106 (L): H 7.919 7.919 8.041 -0.122 N HA C CA CB H RESID 14 (L): -3.562 -0.104 -0.632 0.349 0.689 -0.252 RESID 15 (V): -4.250 0.313 ----- -5.739 2.668 -0.370 RESID 16 (P): ----- 0.182 -1.873 -2.049 0.403 ----- RESID 17 (R): 4.627 0.182 -1.012 -1.612 0.812 0.277 RESID 18 (G): 1.829 ----- -0.497 0.178 ----- 0.654 RESID 19 (S): 1.890 -0.215 1.231 0.601 -1.018 0.240 RESID 20 (H): -3.598 0.100 -0.631 -0.854 -0.801 -0.249 RESID 21 (M): -0.181 0.073 -1.526 -1.581 0.461 -0.398 RESID 22 (A): 3.599 0.304 -1.301 -0.895 0.780 -0.067 RESID 23 (S): 1.462 0.216 -1.135 -1.739 1.050 0.588 RESID 24 (K): 2.008 0.095 -1.901 0.054 0.466 0.807 RESID 25 (R): 0.660 -0.004 -0.941 -0.705 -0.655 0.106 RESID 26 (D): 1.235 0.010 -1.024 -0.774 0.184 0.191 RESID 27 (K): 0.519 0.109 -1.002 0.161 0.214 0.451 RESID 28 (I): 0.153 -0.141 -1.124 1.728 1.238 0.497 RESID 29 (A): -2.038 0.464 0.303 -0.533 -0.052 0.426 RESID 30 (D): -0.299 0.044 -1.343 -0.060 1.891 -0.244 RESID 31 (I): -0.158 -0.341 -0.720 1.058 -1.047 0.410 RESID 32 (Q): -1.964 -0.045 0.791 0.249 0.706 0.096 RESID 33 (E): 0.910 0.541 -0.521 0.275 0.512 0.407 RESID 34 (A): 1.291 -0.046 0.083 0.365 0.364 0.887 RESID 35 (L): -2.203 -0.169 -1.598 1.034 0.138 0.736 RESID 36 (A): -4.434 0.183 -1.048 -1.467 0.303 -0.754 RESID 37 (H): -0.625 0.169 -0.388 0.784 2.605 -0.666 RESID 38 (A): -1.315 -0.191 1.005 1.998 -1.519 0.256 RESID 39 (D): -2.696 0.382 -0.786 -1.740 -0.131 0.344 RESID 40 (A): 9.191 0.192 -1.568 0.044 0.632 -0.174 RESID 41 (N): -3.048 0.247 -1.052 -1.295 -0.869 -0.483 RESID 42 (A): -1.298 -0.104 -1.641 0.100 0.071 -0.088 RESID 43 (D): -2.136 0.033 1.314 -1.102 -0.909 -0.156 RESID 44 (Q): 1.550 0.080 0.592 1.200 -1.534 1.309 RESID 45 (H): 2.705 -0.178 -1.307 -0.085 -1.504 0.621 RESID 46 (L): 3.423 0.803 -0.227 -1.090 -0.774 0.204 RESID 47 (D): -0.131 0.163 -1.219 0.987 -0.944 0.657 RESID 48 (F): -4.562 -0.161 -0.414 0.557 -0.369 -0.656 RESID 49 (D): -0.426 0.102 0.131 0.277 0.531 -0.047 RESID 50 (E): 0.726 -0.000 0.763 0.187 0.760 0.396 RESID 51 (W): -0.516 -0.011 -2.944 -0.278 0.811 0.093 RESID 52 (R): -2.281 0.360 -1.363 -0.094 -0.061 0.659 RESID 53 (Q): 0.235 0.032 -0.527 0.772 0.062 0.240 RESID 54 (E): -2.519 0.054 -1.074 -0.131 -0.114 -0.558 RESID 55 (L): -1.110 -0.187 0.551 2.062 0.156 0.081 RESID 56 (K): 0.957 0.126 2.355 -0.711 -1.244 1.383 RESID 57 (C): 5.943 0.044 -0.605 2.511 -1.209 0.074 RESID 58 (R): -3.288 -0.046 -1.179 0.478 1.966 -0.436 RESID 59 (G): -0.274 ----- 0.040 0.523 ----- -0.005 RESID 60 (H): 0.456 -0.429 -0.184 1.605 -0.094 -0.339 RESID 61 (A): 0.209 -0.015 0.312 0.465 -0.946 0.677 RESID 62 (D): 3.402 -0.066 -0.544 1.369 -0.332 0.108 RESID 63 (A): -2.512 -0.091 0.612 0.804 -0.072 0.830 RESID 64 (D): -0.954 0.149 -1.370 0.009 0.418 -1.483 RESID 65 (I): 1.020 -0.331 1.208 1.771 0.414 0.607 RESID 66 (E): -3.056 0.155 -1.218 -0.726 0.364 0.378 RESID 67 (A): -0.715 0.086 0.819 0.289 0.596 0.365 RESID 68 (V): -1.309 0.147 -1.963 0.373 0.452 0.763 RESID 69 (F): -2.141 -0.873 -0.874 1.378 0.806 -1.042 RESID 70 (A): -5.714 0.257 -0.516 -0.507 0.436 -0.392 RESID 71 (K): -0.952 -0.053 -0.340 0.242 0.395 -0.258 RESID 72 (Y): 0.483 -0.217 -1.064 2.206 0.180 -0.875 RESID 73 (D): 0.769 0.114 0.081 -0.403 0.893 -0.931 RESID 74 (V): 8.119 0.002 0.505 0.466 0.124 0.212 RESID 75 (D): -0.864 -0.010 0.704 -0.059 -1.490 -0.116 RESID 76 (G): -0.354 ----- -1.227 1.580 ----- -0.642 RESID 77 (D): 0.247 0.023 -1.378 -0.800 -1.324 -0.606 RESID 78 (R): 0.618 -0.261 0.099 -1.431 -3.064 1.849 RESID 79 (V): 0.580 0.406 0.074 0.048 2.373 0.284 RESID 80 (L): -1.640 0.961 0.862 -2.833 -0.859 0.845 RESID 81 (D): 6.899 -0.273 -1.972 -1.509 -2.848 1.316 RESID 82 (A): -6.603 -0.261 0.586 1.199 -0.489 0.002 RESID 83 (E): 1.713 0.009 0.936 1.121 -0.102 -0.587 RESID 84 (E): 2.568 0.157 1.395 -0.030 1.051 0.402 RESID 85 (Q): -1.999 -0.294 -0.792 0.611 1.726 0.929 RESID 86 (M): 0.003 0.035 0.229 -0.319 -0.080 0.379 RESID 87 (K): 1.527 0.135 -0.664 -0.177 -0.277 0.165 RESID 88 (M): 1.025 -0.920 -0.923 0.439 0.589 -0.487 RESID 89 (A): 0.049 0.000 0.550 0.388 0.217 0.289 RESID 90 (H): -1.039 0.147 0.077 -1.114 -1.289 -0.176 RESID 91 (D): 1.724 0.119 0.217 -0.187 -0.209 0.349 RESID 92 (L): 0.092 0.086 -1.426 -0.991 -0.281 0.506 RESID 93 (E): 0.262 0.065 -0.586 -0.400 -0.057 0.092 RESID 94 (G): -0.408 ----- -1.279 -0.368 ----- -0.564 RESID 95 (Q): 0.571 0.048 -0.536 -0.057 0.580 -0.214 RESID 96 (K): -0.969 0.039 -1.513 -0.683 0.244 0.224 RESID 97 (S): 0.829 0.216 -1.101 -1.627 0.348 0.044 RESID 98 (D): -0.463 0.157 -1.057 -0.997 0.118 0.526 RESID 99 (L): 0.683 0.158 -1.287 -1.458 0.259 0.061 RESID 100 (N): -0.268 0.275 -1.436 -1.696 0.506 0.023 RESID 101 (N): 0.670 0.178 -0.722 -1.065 -0.113 0.358 RESID 102 (Q): 1.107 0.133 -1.035 -0.572 0.387 0.407 RESID 103 (L): 1.275 0.183 -0.108 -0.478 -0.483 0.145 RESID 104 (A): 3.251 0.230 1.563 1.020 0.656 0.457 RESID 105 (E): -0.155 0.181 0.531 -0.065 0.745 -0.212 RESID 106 (L): 0.283 -0.179 0.453 0.663 -0.150 -0.122 DATA CS_STAT_INFO N RMS: 2.582 ppm Count: 93 Average Difference: -0.079 +/- 2.595 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 97 Average Difference: -0.070 +/- 0.268 ppm DATA CS_STAT_INFO C RMS: 1.062 ppm Count: 93 Average Difference: 0.457 +/- 0.963 ppm DATA CS_STAT_INFO CA RMS: 1.193 ppm Count: 94 Average Difference: 0.087 +/- 1.196 ppm DATA CS_STAT_INFO CB RMS: 0.985 ppm Count: 89 Average Difference: -0.068 +/- 0.988 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 93 Average Difference: -0.133 +/- 0.556 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.607 110.607 107.333 3.274 RESID 13 (G): C 173.208 173.208 173.739 -0.531 RESID 13 (G): CA 45.298 45.298 45.284 0.014 RESID 13 (G): H 8.394 8.394 8.237 0.157 RESID 14 (L): N 121.598 121.598 122.207 -0.609 RESID 14 (L): HA 4.348 4.348 4.195 0.153 RESID 14 (L): C 176.527 176.527 175.481 1.046 RESID 14 (L): CA 55.160 55.160 55.381 -0.221 RESID 14 (L): CB 42.475 42.475 41.937 0.538 RESID 14 (L): H 8.063 8.063 8.102 -0.039 RESID 15 (V): N 122.437 122.437 125.199 -2.762 RESID 15 (V): HA 4.384 4.384 4.327 0.057 RESID 15 (V): CA 59.846 59.846 60.101 -0.255 RESID 15 (V): CB 32.591 32.591 32.121 0.470 RESID 15 (V): H 8.103 8.103 8.011 0.092 RESID 16 (P): HA 4.395 4.395 4.296 0.099 RESID 16 (P): C 176.519 176.519 177.841 -1.322 RESID 16 (P): CA 63.302 63.302 64.873 -1.571 RESID 16 (P): CB 32.120 32.120 32.048 0.072 RESID 17 (R): N 121.818 121.818 117.368 4.450 RESID 17 (R): HA 4.296 4.296 4.221 0.075 RESID 17 (R): C 176.609 176.609 177.230 -0.621 RESID 17 (R): CA 56.689 56.689 56.992 -0.303 RESID 17 (R): CB 30.802 30.802 30.430 0.371 RESID 17 (R): H 8.491 8.491 8.381 0.110 RESID 18 (G): N 109.904 109.904 107.173 2.731 RESID 18 (G): C 173.903 173.903 174.058 -0.155 RESID 18 (G): CA 45.649 45.649 44.890 0.759 RESID 18 (G): H 8.526 8.526 7.806 0.720 RESID 19 (S): N 115.606 115.606 113.732 1.874 RESID 19 (S): HA 4.375 4.375 4.235 0.140 RESID 19 (S): C 174.629 174.629 175.382 -0.753 RESID 19 (S): CA 59.087 59.087 58.861 0.227 RESID 19 (S): CB 63.703 63.703 61.930 1.773 RESID 19 (S): H 8.143 8.143 8.435 -0.292 RESID 20 (H): N 120.215 120.215 120.274 -0.059 RESID 20 (H): HA 4.630 4.630 4.318 0.312 RESID 20 (H): C 175.272 175.272 177.219 -1.947 RESID 20 (H): CA 56.893 56.893 59.555 -2.662 RESID 20 (H): CB 29.460 29.460 30.152 -0.692 RESID 20 (H): H 8.291 8.291 8.778 -0.487 RESID 21 (M): N 120.799 120.799 118.621 2.178 RESID 21 (M): HA 4.265 4.265 4.234 0.031 RESID 21 (M): C 175.870 175.870 178.645 -2.775 RESID 21 (M): CA 57.111 57.111 57.749 -0.638 RESID 21 (M): CB 33.032 33.032 31.195 1.837 RESID 21 (M): H 8.246 8.246 8.470 -0.224 RESID 22 (A): N 123.852 123.852 121.124 2.728 RESID 22 (A): HA 4.177 4.177 4.020 0.157 RESID 22 (A): C 177.650 177.650 179.654 -2.004 RESID 22 (A): CA 53.925 53.925 55.164 -1.239 RESID 22 (A): CB 18.800 18.800 17.904 0.896 RESID 22 (A): H 8.336 8.336 8.302 0.034 RESID 23 (S): N 114.231 114.231 114.081 0.150 RESID 23 (S): HA 4.401 4.401 3.976 0.425 RESID 23 (S): C 175.352 175.352 176.675 -1.323 RESID 23 (S): CA 59.401 59.401 61.509 -2.108 RESID 23 (S): CB 63.755 63.755 62.919 0.836 RESID 23 (S): H 8.204 8.204 8.197 0.007 RESID 24 (K): N 123.227 123.227 122.135 1.092 RESID 24 (K): HA 4.122 4.122 3.881 0.241 RESID 24 (K): C 177.114 177.114 178.460 -1.346 RESID 24 (K): CA 58.925 58.925 59.111 -0.186 RESID 24 (K): CB 32.610 32.610 32.117 0.493 RESID 24 (K): H 8.230 8.230 7.712 0.518 RESID 25 (R): N 120.391 120.391 118.657 1.734 RESID 25 (R): HA 3.928 3.928 3.997 -0.069 RESID 25 (R): C 177.079 177.079 178.342 -1.263 RESID 25 (R): CA 59.101 59.101 59.381 -0.280 RESID 25 (R): CB 29.590 29.590 30.122 -0.532 RESID 25 (R): H 8.292 8.292 7.567 0.725 RESID 26 (D): N 120.402 120.402 119.401 1.001 RESID 26 (D): HA 4.473 4.473 4.365 0.108 RESID 26 (D): C 177.245 177.245 178.541 -1.296 RESID 26 (D): CA 56.265 56.265 57.196 -0.931 RESID 26 (D): CB 40.426 40.426 40.621 -0.195 RESID 26 (D): H 8.260 8.260 8.206 0.054 RESID 27 (K): N 121.884 121.884 118.942 2.942 RESID 27 (K): HA 4.176 4.176 4.074 0.102 RESID 27 (K): C 177.769 177.769 178.897 -1.128 RESID 27 (K): CA 59.566 59.566 59.294 0.272 RESID 27 (K): CB 32.658 32.658 32.306 0.352 RESID 27 (K): H 8.075 8.075 7.901 0.174 RESID 28 (I): N 118.906 118.906 119.802 -0.896 RESID 28 (I): HA 3.656 3.656 3.707 -0.051 RESID 28 (I): C 176.981 176.981 177.857 -0.876 RESID 28 (I): CA 64.838 64.838 65.284 -0.446 RESID 28 (I): CB 37.761 37.761 37.534 0.227 RESID 28 (I): H 8.029 8.029 7.670 0.359 RESID 29 (A): N 122.140 122.140 122.078 0.062 RESID 29 (A): HA 4.377 4.377 3.977 0.400 RESID 29 (A): C 179.641 179.641 179.591 0.050 RESID 29 (A): CA 54.762 54.762 55.118 -0.356 RESID 29 (A): CB 18.241 18.241 18.174 0.067 RESID 29 (A): H 8.125 8.125 8.273 -0.148 RESID 30 (D): N 118.264 118.264 118.524 -0.260 RESID 30 (D): HA 4.416 4.416 4.564 -0.148 RESID 30 (D): C 177.548 177.548 178.463 -0.915 RESID 30 (D): CA 57.411 57.411 56.967 0.445 RESID 30 (D): CB 42.351 42.351 40.970 1.381 RESID 30 (D): H 8.032 8.032 7.924 0.108 RESID 31 (I): N 119.877 119.877 121.075 -1.198 RESID 31 (I): HA 3.492 3.492 3.632 -0.140 RESID 31 (I): C 177.006 177.006 177.528 -0.522 RESID 31 (I): CA 64.957 64.957 64.581 0.376 RESID 31 (I): CB 37.176 37.176 38.206 -1.030 RESID 31 (I): H 8.011 8.011 8.341 -0.330 RESID 32 (Q): N 118.920 118.920 120.067 -1.147 RESID 32 (Q): HA 3.877 3.877 3.912 -0.035 RESID 32 (Q): C 178.977 178.977 178.049 0.928 RESID 32 (Q): CA 60.120 60.120 59.978 0.142 RESID 32 (Q): CB 29.352 29.352 28.637 0.715 RESID 32 (Q): H 8.545 8.545 8.878 -0.333 RESID 33 (E): N 120.014 120.014 119.342 0.672 RESID 33 (E): HA 4.065 4.065 4.005 0.060 RESID 33 (E): C 178.491 178.491 178.894 -0.403 RESID 33 (E): CA 59.283 59.283 59.018 0.265 RESID 33 (E): CB 29.168 29.168 29.266 -0.098 RESID 33 (E): H 8.081 8.081 7.712 0.369 RESID 34 (A): N 123.236 123.236 122.290 0.946 RESID 34 (A): HA 3.930 3.930 3.954 -0.024 RESID 34 (A): C 179.129 179.129 179.022 0.107 RESID 34 (A): CA 55.367 55.367 54.976 0.391 RESID 34 (A): CB 18.810 18.810 18.512 0.298 RESID 34 (A): H 8.319 8.319 7.512 0.807 RESID 35 (L): N 117.635 117.635 119.450 -1.815 RESID 35 (L): HA 4.015 4.015 4.055 -0.040 RESID 35 (L): C 177.772 177.772 179.332 -1.560 RESID 35 (L): CA 58.222 58.222 57.531 0.691 RESID 35 (L): CB 42.139 42.139 42.137 0.002 RESID 35 (L): H 8.384 8.384 7.716 0.668 RESID 36 (A): N 117.942 117.942 122.159 -4.217 RESID 36 (A): HA 4.234 4.234 3.984 0.250 RESID 36 (A): C 178.195 178.195 179.746 -1.551 RESID 36 (A): CA 53.510 53.510 55.008 -1.498 RESID 36 (A): CB 18.836 18.836 18.109 0.727 RESID 36 (A): H 7.339 7.339 8.279 -0.940 RESID 37 (H): N 114.226 114.226 117.610 -3.384 RESID 37 (H): HA 4.694 4.694 4.502 0.192 RESID 37 (H): C 174.813 174.813 174.788 0.025 RESID 37 (H): CA 56.789 56.789 56.102 0.687 RESID 37 (H): CB 30.662 30.662 28.416 2.246 RESID 37 (H): H 7.760 7.760 8.409 -0.649 RESID 38 (A): N 119.065 119.065 122.021 -2.956 RESID 38 (A): HA 4.227 4.227 4.301 -0.074 RESID 38 (A): C 177.277 177.277 176.248 1.029 RESID 38 (A): CA 54.329 54.329 52.367 1.962 RESID 38 (A): CB 19.515 19.515 20.719 -1.204 RESID 38 (A): H 8.088 8.088 7.824 0.264 RESID 39 (D): N 116.841 116.841 119.734 -2.893 RESID 39 (D): HA 4.613 4.613 4.191 0.422 RESID 39 (D): C 176.150 176.150 177.110 -0.960 RESID 39 (D): CA 53.718 53.718 55.228 -1.510 RESID 39 (D): CB 38.660 38.660 39.084 -0.424 RESID 39 (D): H 8.227 8.227 7.777 0.450 RESID 40 (A): N 132.040 132.040 123.036 9.004 RESID 40 (A): HA 4.176 4.176 3.927 0.249 RESID 40 (A): C 177.622 177.622 179.140 -1.518 RESID 40 (A): CA 54.476 54.476 54.345 0.131 RESID 40 (A): CB 19.615 19.615 18.799 0.816 RESID 40 (A): H 8.234 8.234 8.278 -0.044 RESID 41 (N): N 112.590 112.590 117.302 -4.712 RESID 41 (N): HA 4.787 4.787 4.677 0.110 RESID 41 (N): C 174.023 174.023 174.570 -0.547 RESID 41 (N): CA 51.556 51.556 52.952 -1.396 RESID 41 (N): CB 36.952 36.952 39.045 -2.093 RESID 41 (N): H 7.773 7.773 8.417 -0.644 RESID 42 (A): N 120.067 120.067 122.442 -2.375 RESID 42 (A): HA 3.995 3.995 4.141 -0.146 RESID 42 (A): C 175.449 175.449 177.277 -1.828 RESID 42 (A): CA 53.334 53.334 53.373 -0.039 RESID 42 (A): CB 17.114 17.114 17.127 -0.013 RESID 42 (A): H 7.826 7.826 7.964 -0.138 RESID 43 (D): N 116.878 116.878 118.670 -1.792 RESID 43 (D): HA 4.804 4.804 4.515 0.289 RESID 43 (D): C 178.263 178.263 177.120 1.143 RESID 43 (D): CA 52.957 52.957 53.457 -0.500 RESID 43 (D): CB 41.009 41.009 41.499 -0.490 RESID 43 (D): H 8.054 8.054 8.358 -0.304 RESID 44 (Q): N 116.908 116.908 117.025 -0.117 RESID 44 (Q): HA 3.813 3.813 4.049 -0.236 RESID 44 (Q): C 173.903 173.903 173.797 0.106 RESID 44 (Q): CA 58.407 58.407 56.974 1.433 RESID 44 (Q): CB 25.863 25.863 28.190 -2.327 RESID 44 (Q): H 9.812 9.812 8.523 1.289 RESID 45 (H): N 116.093 116.093 112.242 3.851 RESID 45 (H): HA 4.691 4.691 4.912 -0.221 RESID 45 (H): C 172.739 172.739 173.922 -1.183 RESID 45 (H): CA 54.059 54.059 53.857 0.202 RESID 45 (H): CB 30.756 30.756 32.359 -1.603 RESID 45 (H): H 8.297 8.297 8.489 -0.192 RESID 46 (L): N 127.499 127.499 122.378 5.121 RESID 46 (L): HA 5.390 5.390 4.452 0.938 RESID 46 (L): C 175.125 175.125 175.156 -0.031 RESID 46 (L): CA 53.152 53.152 53.609 -0.457 RESID 46 (L): CB 42.793 42.793 42.926 -0.133 RESID 46 (L): H 8.900 8.900 7.802 1.098 RESID 47 (D): N 126.851 126.851 121.569 5.282 RESID 47 (D): HA 5.139 5.139 4.906 0.233 RESID 47 (D): C 175.732 175.732 176.537 -0.805 RESID 47 (D): CA 54.130 54.130 52.254 1.876 RESID 47 (D): CB 41.943 41.943 42.662 -0.719 RESID 47 (D): H 9.149 9.149 7.892 1.257 RESID 48 (F): N 119.637 119.637 123.513 -3.876 RESID 48 (F): HA 3.546 3.546 3.549 -0.003 RESID 48 (F): C 175.740 175.740 176.201 -0.461 RESID 48 (F): CA 62.782 62.782 62.713 0.069 RESID 48 (F): CB 38.672 38.672 39.275 -0.603 RESID 48 (F): H 8.240 8.240 9.084 -0.844 RESID 49 (D): N 117.321 117.321 118.811 -1.490 RESID 49 (D): HA 4.256 4.256 4.267 -0.011 RESID 49 (D): C 178.782 178.782 178.379 0.403 RESID 49 (D): CA 58.069 58.069 57.719 0.350 RESID 49 (D): CB 40.422 40.422 40.691 -0.269 RESID 49 (D): H 8.548 8.548 8.259 0.289 RESID 50 (E): N 120.846 120.846 120.762 0.084 RESID 50 (E): HA 4.024 4.024 4.057 -0.033 RESID 50 (E): C 179.413 179.413 178.811 0.602 RESID 50 (E): CA 59.225 59.225 59.356 -0.131 RESID 50 (E): CB 29.976 29.976 29.476 0.500 RESID 50 (E): H 8.148 8.148 9.002 -0.854 RESID 51 (W): N 121.220 121.220 121.349 -0.129 RESID 51 (W): HA 4.102 4.102 4.127 -0.025 RESID 51 (W): C 174.989 174.989 178.032 -3.043 RESID 51 (W): CA 59.697 59.697 60.284 -0.587 RESID 51 (W): CB 30.331 30.331 29.509 0.822 RESID 51 (W): H 8.102 8.102 8.198 -0.096 RESID 52 (R): N 117.403 117.403 119.606 -2.203 RESID 52 (R): HA 3.472 3.472 3.468 0.004 RESID 52 (R): C 177.176 177.176 178.474 -1.298 RESID 52 (R): CA 59.421 59.421 59.491 -0.070 RESID 52 (R): CB 29.386 29.386 29.058 0.328 RESID 52 (R): H 8.829 8.829 8.115 0.714 RESID 53 (Q): N 116.854 116.854 118.015 -1.161 RESID 53 (Q): HA 3.928 3.928 3.946 -0.018 RESID 53 (Q): C 177.910 177.910 178.116 -0.206 RESID 53 (Q): CA 59.160 59.160 58.886 0.274 RESID 53 (Q): CB 28.214 28.214 28.492 -0.278 RESID 53 (Q): H 8.102 8.102 7.979 0.123 RESID 54 (E): N 118.214 118.214 120.425 -2.211 RESID 54 (E): HA 4.035 4.035 3.925 0.110 RESID 54 (E): C 177.416 177.416 178.490 -1.074 RESID 54 (E): CA 58.554 58.554 58.859 -0.305 RESID 54 (E): CB 29.089 29.089 29.230 -0.141 RESID 54 (E): H 7.335 7.335 8.055 -0.720 RESID 55 (L): N 117.158 117.158 117.631 -0.473 RESID 55 (L): HA 3.719 3.719 3.847 -0.128 RESID 55 (L): C 179.531 179.531 179.020 0.511 RESID 55 (L): CA 58.197 58.197 56.927 1.270 RESID 55 (L): CB 40.950 40.950 41.540 -0.590 RESID 55 (L): H 7.808 7.808 7.698 0.110 RESID 56 (K): N 122.361 122.361 121.803 0.558 RESID 56 (K): HA 4.152 4.152 4.028 0.124 RESID 56 (K): C 180.894 180.894 178.318 2.576 RESID 56 (K): CA 59.120 59.120 59.614 -0.494 RESID 56 (K): CB 30.939 30.939 32.162 -1.223 RESID 56 (K): H 9.053 9.053 7.824 1.229 RESID 57 (C): N 119.075 119.075 115.397 3.678 RESID 57 (C): HA 4.272 4.272 4.275 -0.003 RESID 57 (C): C 175.341 175.341 175.613 -0.272 RESID 57 (C): CA 62.333 62.333 60.190 2.143 RESID 57 (C): CB 26.138 26.138 26.131 0.007 RESID 57 (C): H 7.613 7.613 7.587 0.026 RESID 58 (R): N 117.365 117.365 120.908 -3.543 RESID 58 (R): HA 4.284 4.284 4.257 0.027 RESID 58 (R): C 175.407 175.407 176.461 -1.054 RESID 58 (R): CA 56.137 56.137 54.953 1.184 RESID 58 (R): CB 31.128 31.128 29.124 2.004 RESID 58 (R): H 7.015 7.015 7.309 -0.294 RESID 59 (G): N 106.720 106.720 106.515 0.205 RESID 59 (G): C 174.308 174.308 174.655 -0.347 RESID 59 (G): CA 45.858 45.858 45.539 0.319 RESID 59 (G): H 7.709 7.709 7.707 0.002 RESID 60 (H): N 119.631 119.631 119.565 0.066 RESID 60 (H): HA 4.358 4.358 4.791 -0.433 RESID 60 (H): C 173.943 173.943 174.568 -0.625 RESID 60 (H): CA 56.935 56.935 54.474 2.461 RESID 60 (H): CB 31.979 31.979 30.640 1.339 RESID 60 (H): H 7.755 7.755 7.796 -0.041 RESID 61 (A): N 124.465 124.465 124.334 0.131 RESID 61 (A): HA 4.401 4.401 4.324 0.077 RESID 61 (A): C 178.070 178.070 177.804 0.266 RESID 61 (A): CA 51.535 51.535 51.565 -0.030 RESID 61 (A): CB 19.539 19.539 19.932 -0.393 RESID 61 (A): H 9.006 9.006 8.421 0.585 RESID 62 (D): N 122.759 122.759 119.368 3.391 RESID 62 (D): HA 4.352 4.352 4.498 -0.146 RESID 62 (D): C 177.766 177.766 177.640 0.126 RESID 62 (D): CA 58.374 58.374 56.684 1.690 RESID 62 (D): CB 40.571 40.571 40.976 -0.405 RESID 62 (D): H 8.821 8.821 8.688 0.133 RESID 63 (A): N 119.694 119.694 122.085 -2.391 RESID 63 (A): HA 4.210 4.210 4.364 -0.154 RESID 63 (A): C 179.880 179.880 179.666 0.214 RESID 63 (A): CA 55.418 55.418 54.284 1.134 RESID 63 (A): CB 18.429 18.429 18.607 -0.178 RESID 63 (A): H 8.954 8.954 7.988 0.966 RESID 64 (D): N 117.916 117.916 119.757 -1.841 RESID 64 (D): HA 4.653 4.653 4.445 0.208 RESID 64 (D): C 176.980 176.980 178.389 -1.409 RESID 64 (D): CA 57.036 57.036 57.016 0.020 RESID 64 (D): CB 41.202 41.202 40.056 1.145 RESID 64 (D): H 7.099 7.099 8.776 -1.677 RESID 65 (I): N 120.397 120.397 120.131 0.266 RESID 65 (I): HA 3.586 3.586 3.899 -0.313 RESID 65 (I): C 178.703 178.703 176.916 1.787 RESID 65 (I): CA 66.401 66.401 63.724 2.677 RESID 65 (I): CB 38.499 38.499 38.127 0.373 RESID 65 (I): H 8.080 8.080 7.649 0.431 RESID 66 (E): N 117.963 117.963 121.174 -3.211 RESID 66 (E): HA 4.387 4.387 4.122 0.265 RESID 66 (E): C 177.375 177.375 178.370 -0.995 RESID 66 (E): CA 59.366 59.366 59.939 -0.573 RESID 66 (E): CB 30.049 30.049 29.571 0.478 RESID 66 (E): H 8.165 8.165 8.119 0.046 RESID 67 (A): N 120.960 120.960 121.208 -0.248 RESID 67 (A): HA 4.236 4.236 4.199 0.037 RESID 67 (A): C 180.744 180.744 180.090 0.654 RESID 67 (A): CA 55.636 55.636 54.980 0.656 RESID 67 (A): CB 18.831 18.831 18.433 0.398 RESID 67 (A): H 8.077 8.077 7.629 0.448 RESID 68 (V): N 117.138 117.138 118.084 -0.946 RESID 68 (V): HA 3.888 3.888 3.740 0.148 RESID 68 (V): C 175.871 175.871 177.540 -1.669 RESID 68 (V): CA 66.475 66.475 65.919 0.556 RESID 68 (V): CB 32.470 32.470 32.128 0.342 RESID 68 (V): H 8.372 8.372 7.567 0.805 RESID 69 (F): N 118.918 118.918 121.065 -2.147 RESID 69 (F): HA 3.349 3.349 4.323 -0.974 RESID 69 (F): C 176.386 176.386 176.926 -0.540 RESID 69 (F): CA 62.485 62.485 61.156 1.329 RESID 69 (F): CB 40.002 40.002 39.354 0.648 RESID 69 (F): H 7.302 7.302 8.700 -1.398 RESID 70 (A): N 116.542 116.542 121.592 -5.050 RESID 70 (A): HA 4.118 4.118 4.032 0.086 RESID 70 (A): C 179.117 179.117 179.670 -0.553 RESID 70 (A): CA 54.509 54.509 54.834 -0.325 RESID 70 (A): CB 18.233 18.233 17.787 0.446 RESID 70 (A): H 8.567 8.567 8.580 -0.013 RESID 71 (K): N 116.072 116.072 117.952 -1.880 RESID 71 (K): HA 3.768 3.768 3.845 -0.077 RESID 71 (K): C 176.435 176.435 177.086 -0.651 RESID 71 (K): CA 58.544 58.544 58.203 0.341 RESID 71 (K): CB 32.317 32.317 32.020 0.297 RESID 71 (K): H 7.352 7.352 7.686 -0.334 RESID 72 (Y): N 113.508 113.508 114.754 -1.246 RESID 72 (Y): HA 4.243 4.243 4.412 -0.169 RESID 72 (Y): C 174.345 174.345 175.667 -1.322 RESID 72 (Y): CA 59.557 59.557 57.472 2.085 RESID 72 (Y): CB 39.485 39.485 38.983 0.502 RESID 72 (Y): H 6.797 6.797 7.537 -0.740 RESID 73 (D): N 121.763 121.763 122.178 -0.415 RESID 73 (D): HA 4.600 4.600 4.774 -0.174 RESID 73 (D): C 177.003 177.003 176.685 0.318 RESID 73 (D): CA 52.501 52.501 53.782 -1.281 RESID 73 (D): CB 39.143 39.143 38.704 0.439 RESID 73 (D): H 7.467 7.467 8.245 -0.778 RESID 74 (V): N 123.097 123.097 116.326 6.771 RESID 74 (V): HA 3.694 3.694 3.714 -0.020 RESID 74 (V): C 177.063 177.063 176.629 0.434 RESID 74 (V): CA 65.443 65.443 65.438 0.005 RESID 74 (V): CB 31.830 31.830 31.618 0.212 RESID 74 (V): H 7.806 7.806 7.255 0.551 RESID 75 (D): N 115.890 115.890 118.749 -2.859 RESID 75 (D): HA 4.591 4.591 4.561 0.030 RESID 75 (D): C 177.265 177.265 177.226 0.039 RESID 75 (D): CA 52.888 52.888 54.479 -1.591 RESID 75 (D): CB 39.712 39.712 40.284 -0.572 RESID 75 (D): H 7.994 7.994 8.237 -0.243 RESID 76 (G): N 108.483 108.483 108.628 -0.145 RESID 76 (G): C 174.058 174.058 174.713 -0.655 RESID 76 (G): CA 47.482 47.482 46.454 1.028 RESID 76 (G): H 7.494 7.494 7.910 -0.416 RESID 77 (D): N 120.352 120.352 118.617 1.735 RESID 77 (D): HA 4.482 4.482 4.457 0.025 RESID 77 (D): C 175.620 175.620 176.842 -1.222 RESID 77 (D): CA 53.702 53.702 54.222 -0.520 RESID 77 (D): CB 40.157 40.157 40.299 -0.142 RESID 77 (D): H 8.169 8.169 8.247 -0.078 RESID 78 (R): N 115.656 115.656 115.371 0.285 RESID 78 (R): HA 3.867 3.867 4.282 -0.415 RESID 78 (R): C 174.695 174.695 174.614 0.081 RESID 78 (R): CA 55.788 55.788 57.106 -1.319 RESID 78 (R): CB 25.034 25.034 28.409 -3.374 RESID 78 (R): H 10.455 10.455 8.220 2.235 RESID 79 (V): N 118.797 118.797 117.358 1.439 RESID 79 (V): HA 4.678 4.678 4.353 0.325 RESID 79 (V): C 174.286 174.286 174.709 -0.423 RESID 79 (V): CA 61.194 61.194 61.242 -0.048 RESID 79 (V): CB 36.221 36.221 34.602 1.619 RESID 79 (V): H 8.031 8.031 7.783 0.248 RESID 80 (L): N 126.993 126.993 124.513 2.480 RESID 80 (L): HA 5.448 5.448 4.872 0.576 RESID 80 (L): C 176.805 176.805 175.247 1.558 RESID 80 (L): CA 52.343 52.343 53.755 -1.412 RESID 80 (L): CB 42.241 42.241 43.433 -1.192 RESID 80 (L): H 9.281 9.281 8.301 0.980 RESID 81 (D): N 130.050 130.050 125.418 4.632 RESID 81 (D): HA 4.399 4.399 4.941 -0.542 RESID 81 (D): C 174.998 174.998 177.691 -2.693 RESID 81 (D): CA 52.548 52.548 52.887 -0.339 RESID 81 (D): CB 40.266 40.266 42.802 -2.536 RESID 81 (D): H 9.641 9.641 8.370 1.271 RESID 82 (A): N 120.186 120.186 121.827 -1.641 RESID 82 (A): HA 3.877 3.877 3.928 -0.051 RESID 82 (A): C 179.744 179.744 179.654 0.090 RESID 82 (A): CA 56.312 56.312 55.203 1.109 RESID 82 (A): CB 18.493 18.493 18.653 -0.160 RESID 82 (A): H 8.685 8.685 8.780 -0.095 RESID 83 (E): N 119.451 119.451 117.865 1.586 RESID 83 (E): HA 4.057 4.057 4.026 0.031 RESID 83 (E): C 179.015 179.015 178.758 0.257 RESID 83 (E): CA 59.688 59.688 59.243 0.445 RESID 83 (E): CB 29.435 29.435 29.345 0.090 RESID 83 (E): H 8.059 8.059 8.578 -0.519 RESID 84 (E): N 122.603 122.603 118.462 4.141 RESID 84 (E): HA 4.195 4.195 4.264 -0.069 RESID 84 (E): C 179.925 179.925 178.634 1.291 RESID 84 (E): CA 59.125 59.125 57.474 1.651 RESID 84 (E): CB 30.051 30.051 29.866 0.185 RESID 84 (E): H 8.833 8.833 7.842 0.991 RESID 85 (Q): N 116.738 116.738 119.922 -3.184 RESID 85 (Q): HA 3.646 3.646 3.916 -0.270 RESID 85 (Q): C 177.177 177.177 177.397 -0.220 RESID 85 (Q): CA 59.672 59.672 58.907 0.765 RESID 85 (Q): CB 30.205 30.205 28.579 1.626 RESID 85 (Q): H 8.661 8.661 8.291 0.370 RESID 86 (M): N 119.303 119.303 119.222 0.081 RESID 86 (M): HA 4.121 4.121 4.087 0.034 RESID 86 (M): C 178.198 178.198 177.722 0.476 RESID 86 (M): CA 58.602 58.602 59.902 -1.300 RESID 86 (M): CB 32.195 32.195 32.327 -0.132 RESID 86 (M): H 7.863 7.863 7.766 0.097 RESID 87 (K): N 120.999 120.999 119.210 1.789 RESID 87 (K): HA 4.080 4.080 4.043 0.037 RESID 87 (K): C 178.301 178.301 178.863 -0.562 RESID 87 (K): CA 59.559 59.559 59.581 -0.022 RESID 87 (K): CB 32.134 32.134 31.832 0.302 RESID 87 (K): H 7.971 7.971 7.683 0.288 RESID 88 (M): N 120.163 120.163 118.667 1.496 RESID 88 (M): HA 3.152 3.152 4.125 -0.973 RESID 88 (M): C 176.828 176.828 177.800 -0.972 RESID 88 (M): CA 59.516 59.516 58.846 0.670 RESID 88 (M): CB 33.035 33.035 32.323 0.712 RESID 88 (M): H 7.725 7.725 7.416 0.309 RESID 89 (A): N 120.452 120.452 120.892 -0.440 RESID 89 (A): HA 3.816 3.816 3.935 -0.119 RESID 89 (A): C 179.877 179.877 179.434 0.443 RESID 89 (A): CA 55.585 55.585 55.186 0.399 RESID 89 (A): CB 17.914 17.914 17.748 0.166 RESID 89 (A): H 8.520 8.520 8.186 0.334 RESID 90 (H): N 115.747 115.747 117.847 -2.100 RESID 90 (H): HA 4.399 4.399 4.492 -0.093 RESID 90 (H): C 177.237 177.237 177.601 -0.364 RESID 90 (H): CA 58.572 58.572 59.279 -0.707 RESID 90 (H): CB 28.553 28.553 29.924 -1.371 RESID 90 (H): H 8.152 8.152 8.835 -0.683 RESID 91 (D): N 122.050 122.050 119.268 2.782 RESID 91 (D): HA 4.505 4.505 4.406 0.099 RESID 91 (D): C 178.749 178.749 178.031 0.718 RESID 91 (D): CA 57.189 57.189 56.699 0.490 RESID 91 (D): CB 40.544 40.544 41.251 -0.707 RESID 91 (D): H 8.333 8.333 7.698 0.635 RESID 92 (L): N 119.993 119.993 121.259 -1.266 RESID 92 (L): HA 4.008 4.008 4.003 0.005 RESID 92 (L): C 177.901 177.901 178.126 -0.225 RESID 92 (L): CA 57.871 57.871 58.498 -0.627 RESID 92 (L): CB 41.528 41.528 42.186 -0.658 RESID 92 (L): H 8.593 8.593 8.521 0.072 RESID 93 (E): N 118.549 118.549 118.223 0.326 RESID 93 (E): HA 3.991 3.991 3.979 0.012 RESID 93 (E): C 178.558 178.558 179.080 -0.522 RESID 93 (E): CA 58.924 58.924 59.333 -0.409 RESID 93 (E): CB 29.191 29.191 28.694 0.497 RESID 93 (E): H 7.818 7.818 8.296 -0.478 RESID 94 (G): N 106.996 106.996 108.499 -1.503 RESID 94 (G): C 175.242 175.242 176.188 -0.946 RESID 94 (G): CA 46.744 46.744 46.568 0.176 RESID 94 (G): H 7.838 7.838 7.634 0.204 RESID 95 (Q): N 120.723 120.723 121.874 -1.151 RESID 95 (Q): HA 4.228 4.228 3.894 0.334 RESID 95 (Q): C 177.468 177.468 178.493 -1.025 RESID 95 (Q): CA 57.927 57.927 58.819 -0.893 RESID 95 (Q): CB 29.300 29.300 28.556 0.744 RESID 95 (Q): H 8.022 8.022 8.074 -0.052 RESID 96 (K): N 120.649 120.649 120.356 0.293 RESID 96 (K): HA 3.966 3.966 3.947 0.019 RESID 96 (K): C 177.012 177.012 178.988 -1.976 RESID 96 (K): CA 59.145 59.145 59.604 -0.459 RESID 96 (K): CB 32.530 32.530 32.343 0.187 RESID 96 (K): H 8.360 8.360 7.772 0.588 RESID 97 (S): N 114.589 114.589 115.820 -1.231 RESID 97 (S): HA 4.323 4.323 4.351 -0.028 RESID 97 (S): C 175.141 175.141 176.639 -1.498 RESID 97 (S): CA 60.369 60.369 61.575 -1.206 RESID 97 (S): CB 63.300 63.300 63.140 0.160 RESID 97 (S): H 8.189 8.189 7.735 0.454 RESID 98 (D): N 121.767 121.767 122.573 -0.806 RESID 98 (D): HA 4.552 4.552 4.423 0.129 RESID 98 (D): C 177.274 177.274 178.630 -1.356 RESID 98 (D): CA 56.143 56.143 57.361 -1.218 RESID 98 (D): CB 40.952 40.952 40.577 0.375 RESID 98 (D): H 8.084 8.084 8.433 -0.349 RESID 99 (L): N 120.708 120.708 120.282 0.426 RESID 99 (L): HA 4.172 4.172 3.902 0.270 RESID 99 (L): C 177.628 177.628 178.644 -1.016 RESID 99 (L): CA 57.048 57.048 58.454 -1.406 RESID 99 (L): CB 42.017 42.017 41.777 0.240 RESID 99 (L): H 7.976 7.976 8.384 -0.408 RESID 100 (N): N 117.979 117.979 117.600 0.379 RESID 100 (N): HA 4.597 4.597 4.352 0.245 RESID 100 (N): C 176.322 176.322 176.756 -0.434 RESID 100 (N): CA 54.742 54.742 56.156 -1.414 RESID 100 (N): CB 38.248 38.248 38.427 -0.179 RESID 100 (N): H 8.403 8.403 8.141 0.262 RESID 101 (N): N 119.113 119.113 117.213 1.900 RESID 101 (N): HA 4.631 4.631 4.556 0.075 RESID 101 (N): C 175.721 175.721 178.161 -2.440 RESID 101 (N): CA 54.642 54.642 55.139 -0.497 RESID 101 (N): CB 38.481 38.481 38.287 0.194 RESID 101 (N): H 8.213 8.213 7.821 0.392 RESID 102 (Q): N 120.008 120.008 120.852 -0.844 RESID 102 (Q): HA 4.225 4.225 4.099 0.126 RESID 102 (Q): C 176.870 176.870 177.650 -0.780 RESID 102 (Q): CA 57.481 57.481 58.433 -0.952 RESID 102 (Q): CB 29.399 29.399 28.704 0.695 RESID 102 (Q): H 8.163 8.163 8.187 -0.024 RESID 103 (L): N 121.333 121.333 115.628 5.705 RESID 103 (L): HA 4.209 4.209 4.382 -0.173 RESID 103 (L): C 177.379 177.379 175.868 1.511 RESID 103 (L): CA 56.212 56.212 53.811 2.401 RESID 103 (L): CB 42.200 42.200 42.678 -0.478 RESID 103 (L): H 8.287 8.287 7.938 0.349 RESID 104 (A): N 122.897 122.897 121.826 1.071 RESID 104 (A): HA 4.251 4.251 4.016 0.234 RESID 104 (A): C 177.573 177.573 177.275 0.298 RESID 104 (A): CA 53.281 53.281 52.920 0.360 RESID 104 (A): CB 18.990 18.990 17.884 1.106 RESID 104 (A): H 7.949 7.949 7.531 0.418 RESID 105 (E): N 117.921 117.921 119.018 -1.097 RESID 105 (E): HA 4.278 4.278 4.201 0.077 RESID 105 (E): C 175.855 175.855 178.002 -2.147 RESID 105 (E): CA 56.654 56.654 57.804 -1.150 RESID 105 (E): CB 30.095 30.095 29.928 0.167 RESID 105 (E): H 7.961 7.961 8.552 -0.591 RESID 106 (L): N 121.805 121.805 119.248 2.557 RESID 106 (L): HA 4.345 4.345 3.934 0.411 RESID 106 (L): C 176.249 176.249 176.539 -0.290 RESID 106 (L): CA 55.314 55.314 55.886 -0.572 RESID 106 (L): CB 42.585 42.585 41.675 0.910 RESID 106 (L): H 7.919 7.919 7.912 0.007 N HA C CA CB H RESID 14 (L): -0.609 0.153 1.046 -0.221 0.538 -0.039 RESID 15 (V): -2.762 0.057 ----- -0.255 0.470 0.092 RESID 16 (P): ----- 0.099 -1.322 -1.571 0.072 ----- RESID 17 (R): 4.450 0.075 -0.621 -0.303 0.371 0.110 RESID 18 (G): 2.731 ----- -0.155 0.759 ----- 0.720 RESID 19 (S): 1.874 0.140 -0.753 0.227 1.773 -0.292 RESID 20 (H): -0.059 0.312 -1.947 -2.662 -0.692 -0.487 RESID 21 (M): 2.178 0.031 -2.775 -0.638 1.837 -0.224 RESID 22 (A): 2.728 0.157 -2.004 -1.239 0.896 0.034 RESID 23 (S): 0.150 0.425 -1.323 -2.108 0.836 0.007 RESID 24 (K): 1.092 0.241 -1.346 -0.186 0.493 0.518 RESID 25 (R): 1.734 -0.069 -1.263 -0.280 -0.532 0.725 RESID 26 (D): 1.001 0.108 -1.296 -0.931 -0.195 0.054 RESID 27 (K): 2.942 0.102 -1.128 0.272 0.352 0.174 RESID 28 (I): -0.896 -0.051 -0.876 -0.446 0.227 0.359 RESID 29 (A): 0.062 0.400 0.050 -0.356 0.067 -0.148 RESID 30 (D): -0.260 -0.148 -0.915 0.445 1.381 0.108 RESID 31 (I): -1.198 -0.140 -0.522 0.376 -1.030 -0.330 RESID 32 (Q): -1.147 -0.035 0.928 0.142 0.715 -0.333 RESID 33 (E): 0.672 0.060 -0.403 0.265 -0.098 0.369 RESID 34 (A): 0.946 -0.024 0.107 0.391 0.298 0.807 RESID 35 (L): -1.815 -0.040 -1.560 0.691 0.002 0.668 RESID 36 (A): -4.217 0.250 -1.551 -1.498 0.727 -0.940 RESID 37 (H): -3.384 0.192 0.025 0.687 2.246 -0.649 RESID 38 (A): -2.956 -0.074 1.029 1.962 -1.204 0.264 RESID 39 (D): -2.893 0.422 -0.960 -1.510 -0.424 0.450 RESID 40 (A): 9.004 0.249 -1.518 0.131 0.816 -0.044 RESID 41 (N): -4.712 0.110 -0.547 -1.396 -2.093 -0.644 RESID 42 (A): -2.375 -0.146 -1.828 -0.039 -0.013 -0.138 RESID 43 (D): -1.792 0.289 1.143 -0.500 -0.490 -0.304 RESID 44 (Q): -0.117 -0.236 0.106 1.433 -2.327 1.289 RESID 45 (H): 3.851 -0.221 -1.183 0.202 -1.603 -0.192 RESID 46 (L): 5.121 0.938 -0.031 -0.457 -0.133 1.098 RESID 47 (D): 5.282 0.233 -0.805 1.876 -0.719 1.257 RESID 48 (F): -3.876 -0.003 -0.461 0.069 -0.603 -0.844 RESID 49 (D): -1.490 -0.011 0.403 0.350 -0.269 0.289 RESID 50 (E): 0.084 -0.033 0.602 -0.131 0.500 -0.854 RESID 51 (W): -0.129 -0.025 -3.043 -0.587 0.822 -0.096 RESID 52 (R): -2.203 0.004 -1.298 -0.070 0.328 0.714 RESID 53 (Q): -1.161 -0.018 -0.206 0.274 -0.278 0.123 RESID 54 (E): -2.211 0.110 -1.074 -0.305 -0.141 -0.720 RESID 55 (L): -0.473 -0.128 0.511 1.270 -0.590 0.110 RESID 56 (K): 0.558 0.124 2.576 -0.494 -1.223 1.229 RESID 57 (C): 3.678 -0.003 -0.272 2.143 0.007 0.026 RESID 58 (R): -3.543 0.027 -1.054 1.184 2.004 -0.294 RESID 59 (G): 0.205 ----- -0.347 0.319 ----- 0.002 RESID 60 (H): 0.066 -0.433 -0.625 2.461 1.339 -0.041 RESID 61 (A): 0.131 0.077 0.266 -0.030 -0.393 0.585 RESID 62 (D): 3.391 -0.146 0.126 1.690 -0.405 0.133 RESID 63 (A): -2.391 -0.154 0.214 1.134 -0.178 0.966 RESID 64 (D): -1.841 0.208 -1.409 0.020 1.145 -1.677 RESID 65 (I): 0.266 -0.313 1.787 2.677 0.373 0.431 RESID 66 (E): -3.211 0.265 -0.995 -0.573 0.478 0.046 RESID 67 (A): -0.248 0.037 0.654 0.656 0.398 0.448 RESID 68 (V): -0.946 0.148 -1.669 0.556 0.342 0.805 RESID 69 (F): -2.147 -0.974 -0.540 1.329 0.648 -1.398 RESID 70 (A): -5.050 0.086 -0.553 -0.325 0.446 -0.013 RESID 71 (K): -1.880 -0.077 -0.651 0.341 0.297 -0.334 RESID 72 (Y): -1.246 -0.169 -1.322 2.085 0.502 -0.740 RESID 73 (D): -0.415 -0.174 0.318 -1.281 0.439 -0.778 RESID 74 (V): 6.771 -0.020 0.434 0.005 0.212 0.551 RESID 75 (D): -2.859 0.030 0.039 -1.591 -0.572 -0.243 RESID 76 (G): -0.145 ----- -0.655 1.028 ----- -0.416 RESID 77 (D): 1.735 0.025 -1.222 -0.520 -0.142 -0.078 RESID 78 (R): 0.285 -0.415 0.081 -1.319 -3.374 2.235 RESID 79 (V): 1.439 0.325 -0.423 -0.048 1.619 0.248 RESID 80 (L): 2.480 0.576 1.558 -1.412 -1.192 0.980 RESID 81 (D): 4.632 -0.542 -2.693 -0.339 -2.536 1.271 RESID 82 (A): -1.641 -0.051 0.090 1.109 -0.160 -0.095 RESID 83 (E): 1.586 0.031 0.257 0.445 0.090 -0.519 RESID 84 (E): 4.141 -0.069 1.291 1.651 0.185 0.991 RESID 85 (Q): -3.184 -0.270 -0.220 0.765 1.626 0.370 RESID 86 (M): 0.081 0.034 0.476 -1.300 -0.132 0.097 RESID 87 (K): 1.789 0.037 -0.562 -0.022 0.302 0.288 RESID 88 (M): 1.496 -0.973 -0.972 0.670 0.712 0.309 RESID 89 (A): -0.440 -0.119 0.443 0.399 0.166 0.334 RESID 90 (H): -2.100 -0.093 -0.364 -0.707 -1.371 -0.683 RESID 91 (D): 2.782 0.099 0.718 0.490 -0.707 0.635 RESID 92 (L): -1.266 0.005 -0.225 -0.627 -0.658 0.072 RESID 93 (E): 0.326 0.012 -0.522 -0.409 0.497 -0.478 RESID 94 (G): -1.503 ----- -0.946 0.176 ----- 0.204 RESID 95 (Q): -1.151 0.334 -1.025 -0.893 0.744 -0.052 RESID 96 (K): 0.293 0.019 -1.976 -0.459 0.187 0.588 RESID 97 (S): -1.231 -0.028 -1.498 -1.206 0.160 0.454 RESID 98 (D): -0.806 0.129 -1.356 -1.218 0.375 -0.349 RESID 99 (L): 0.426 0.270 -1.016 -1.406 0.240 -0.408 RESID 100 (N): 0.379 0.245 -0.434 -1.414 -0.179 0.262 RESID 101 (N): 1.900 0.075 -2.440 -0.497 0.194 0.392 RESID 102 (Q): -0.844 0.126 -0.780 -0.952 0.695 -0.024 RESID 103 (L): 5.705 -0.173 1.511 2.401 -0.478 0.349 RESID 104 (A): 1.071 0.234 0.298 0.360 1.106 0.418 RESID 105 (E): -1.097 0.077 -2.147 -1.150 0.167 -0.591 RESID 106 (L): 2.557 0.411 -0.290 -0.572 0.910 0.007 DATA CS_STAT_INFO N RMS: 2.591 ppm Count: 93 Average Difference: -0.166 +/- 2.600 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 97 Average Difference: -0.044 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 1.145 ppm Count: 93 Average Difference: 0.509 +/- 1.031 ppm DATA CS_STAT_INFO CA RMS: 1.051 ppm Count: 94 Average Difference: 0.006 +/- 1.057 ppm DATA CS_STAT_INFO CB RMS: 0.945 ppm Count: 89 Average Difference: -0.081 +/- 0.947 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 93 Average Difference: -0.105 +/- 0.610 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.607 110.607 108.171 2.436 RESID 13 (G): C 173.208 173.208 175.439 -2.231 RESID 13 (G): CA 45.298 45.298 46.247 -0.949 RESID 13 (G): H 8.394 8.394 9.270 -0.876 RESID 14 (L): N 121.598 121.598 120.259 1.339 RESID 14 (L): HA 4.348 4.348 4.188 0.160 RESID 14 (L): C 176.527 176.527 175.906 0.621 RESID 14 (L): CA 55.160 55.160 55.083 0.077 RESID 14 (L): CB 42.475 42.475 41.269 1.206 RESID 14 (L): H 8.063 8.063 8.269 -0.206 RESID 15 (V): N 122.437 122.437 119.470 2.967 RESID 15 (V): HA 4.384 4.384 4.314 0.070 RESID 15 (V): CA 59.846 59.846 60.517 -0.671 RESID 15 (V): CB 32.591 32.591 32.445 0.146 RESID 15 (V): H 8.103 8.103 7.758 0.345 RESID 16 (P): HA 4.395 4.395 4.605 -0.210 RESID 16 (P): C 176.519 176.519 176.680 -0.161 RESID 16 (P): CA 63.302 63.302 63.874 -0.572 RESID 16 (P): CB 32.120 32.120 32.091 0.029 RESID 17 (R): N 121.818 121.818 119.246 2.572 RESID 17 (R): HA 4.296 4.296 4.055 0.241 RESID 17 (R): C 176.609 176.609 176.832 -0.223 RESID 17 (R): CA 56.689 56.689 56.774 -0.085 RESID 17 (R): CB 30.802 30.802 30.521 0.281 RESID 17 (R): H 8.491 8.491 7.670 0.821 RESID 18 (G): N 109.904 109.904 108.437 1.467 RESID 18 (G): C 173.903 173.903 174.308 -0.405 RESID 18 (G): CA 45.649 45.649 44.785 0.864 RESID 18 (G): H 8.526 8.526 8.347 0.179 RESID 19 (S): N 115.606 115.606 115.819 -0.213 RESID 19 (S): HA 4.375 4.375 4.037 0.338 RESID 19 (S): C 174.629 174.629 174.737 -0.108 RESID 19 (S): CA 59.087 59.087 58.655 0.432 RESID 19 (S): CB 63.703 63.703 62.710 0.993 RESID 19 (S): H 8.143 8.143 8.649 -0.506 RESID 20 (H): N 120.215 120.215 119.742 0.473 RESID 20 (H): HA 4.630 4.630 4.359 0.271 RESID 20 (H): C 175.272 175.272 177.361 -2.089 RESID 20 (H): CA 56.893 56.893 59.060 -2.167 RESID 20 (H): CB 29.460 29.460 30.131 -0.671 RESID 20 (H): H 8.291 8.291 8.597 -0.306 RESID 21 (M): N 120.799 120.799 115.749 5.050 RESID 21 (M): HA 4.265 4.265 4.146 0.119 RESID 21 (M): C 175.870 175.870 177.353 -1.483 RESID 21 (M): CA 57.111 57.111 57.948 -0.837 RESID 21 (M): CB 33.032 33.032 31.702 1.330 RESID 21 (M): H 8.246 8.246 8.328 -0.082 RESID 22 (A): N 123.852 123.852 122.219 1.633 RESID 22 (A): HA 4.177 4.177 3.938 0.238 RESID 22 (A): C 177.650 177.650 179.587 -1.937 RESID 22 (A): CA 53.925 53.925 55.069 -1.144 RESID 22 (A): CB 18.800 18.800 17.628 1.172 RESID 22 (A): H 8.336 8.336 7.696 0.640 RESID 23 (S): N 114.231 114.231 113.103 1.128 RESID 23 (S): HA 4.401 4.401 4.053 0.348 RESID 23 (S): C 175.352 175.352 176.438 -1.086 RESID 23 (S): CA 59.401 59.401 61.486 -2.084 RESID 23 (S): CB 63.755 63.755 62.649 1.106 RESID 23 (S): H 8.204 8.204 7.678 0.526 RESID 24 (K): N 123.227 123.227 120.702 2.525 RESID 24 (K): HA 4.122 4.122 3.998 0.124 RESID 24 (K): C 177.114 177.114 179.244 -2.130 RESID 24 (K): CA 58.925 58.925 59.005 -0.080 RESID 24 (K): CB 32.610 32.610 31.984 0.626 RESID 24 (K): H 8.230 8.230 7.701 0.529 RESID 25 (R): N 120.391 120.391 118.763 1.628 RESID 25 (R): HA 3.928 3.928 4.100 -0.172 RESID 25 (R): C 177.079 177.079 178.717 -1.638 RESID 25 (R): CA 59.101 59.101 58.629 0.472 RESID 25 (R): CB 29.590 29.590 29.588 0.002 RESID 25 (R): H 8.292 8.292 7.556 0.736 RESID 26 (D): N 120.402 120.402 119.747 0.655 RESID 26 (D): HA 4.473 4.473 4.454 0.019 RESID 26 (D): C 177.245 177.245 178.113 -0.868 RESID 26 (D): CA 56.265 56.265 56.816 -0.551 RESID 26 (D): CB 40.426 40.426 40.752 -0.326 RESID 26 (D): H 8.260 8.260 8.214 0.046 RESID 27 (K): N 121.884 121.884 119.686 2.198 RESID 27 (K): HA 4.176 4.176 4.040 0.136 RESID 27 (K): C 177.769 177.769 179.100 -1.331 RESID 27 (K): CA 59.566 59.566 60.016 -0.450 RESID 27 (K): CB 32.658 32.658 32.539 0.119 RESID 27 (K): H 8.075 8.075 7.983 0.092 RESID 28 (I): N 118.906 118.906 119.503 -0.597 RESID 28 (I): HA 3.656 3.656 3.654 0.002 RESID 28 (I): C 176.981 176.981 177.834 -0.853 RESID 28 (I): CA 64.838 64.838 65.588 -0.750 RESID 28 (I): CB 37.761 37.761 37.708 0.054 RESID 28 (I): H 8.029 8.029 7.592 0.437 RESID 29 (A): N 122.140 122.140 121.762 0.378 RESID 29 (A): HA 4.377 4.377 3.999 0.378 RESID 29 (A): C 179.641 179.641 179.673 -0.032 RESID 29 (A): CA 54.762 54.762 54.983 -0.221 RESID 29 (A): CB 18.241 18.241 18.192 0.049 RESID 29 (A): H 8.125 8.125 7.794 0.331 RESID 30 (D): N 118.264 118.264 118.667 -0.403 RESID 30 (D): HA 4.416 4.416 4.614 -0.198 RESID 30 (D): C 177.548 177.548 178.484 -0.936 RESID 30 (D): CA 57.411 57.411 56.749 0.662 RESID 30 (D): CB 42.351 42.351 41.049 1.302 RESID 30 (D): H 8.032 8.032 8.199 -0.167 RESID 31 (I): N 119.877 119.877 121.064 -1.187 RESID 31 (I): HA 3.492 3.492 3.751 -0.259 RESID 31 (I): C 177.006 177.006 177.538 -0.532 RESID 31 (I): CA 64.957 64.957 64.374 0.583 RESID 31 (I): CB 37.176 37.176 38.294 -1.117 RESID 31 (I): H 8.011 8.011 8.376 -0.365 RESID 32 (Q): N 118.920 118.920 119.881 -0.961 RESID 32 (Q): HA 3.877 3.877 3.949 -0.072 RESID 32 (Q): C 178.977 178.977 178.062 0.915 RESID 32 (Q): CA 60.120 60.120 59.526 0.594 RESID 32 (Q): CB 29.352 29.352 28.281 1.071 RESID 32 (Q): H 8.545 8.545 8.803 -0.258 RESID 33 (E): N 120.014 120.014 120.029 -0.015 RESID 33 (E): HA 4.065 4.065 3.968 0.097 RESID 33 (E): C 178.491 178.491 178.836 -0.345 RESID 33 (E): CA 59.283 59.283 59.327 -0.044 RESID 33 (E): CB 29.168 29.168 28.906 0.262 RESID 33 (E): H 8.081 8.081 7.912 0.169 RESID 34 (A): N 123.236 123.236 122.467 0.769 RESID 34 (A): HA 3.930 3.930 3.991 -0.061 RESID 34 (A): C 179.129 179.129 179.136 -0.007 RESID 34 (A): CA 55.367 55.367 55.010 0.357 RESID 34 (A): CB 18.810 18.810 18.408 0.402 RESID 34 (A): H 8.319 8.319 7.428 0.891 RESID 35 (L): N 117.635 117.635 119.318 -1.683 RESID 35 (L): HA 4.015 4.015 3.964 0.051 RESID 35 (L): C 177.772 177.772 179.028 -1.256 RESID 35 (L): CA 58.222 58.222 57.608 0.614 RESID 35 (L): CB 42.139 42.139 41.877 0.262 RESID 35 (L): H 8.384 8.384 7.548 0.836 RESID 36 (A): N 117.942 117.942 121.777 -3.835 RESID 36 (A): HA 4.234 4.234 3.983 0.251 RESID 36 (A): C 178.195 178.195 179.584 -1.389 RESID 36 (A): CA 53.510 53.510 54.905 -1.395 RESID 36 (A): CB 18.836 18.836 18.242 0.594 RESID 36 (A): H 7.339 7.339 7.837 -0.498 RESID 37 (H): N 114.226 114.226 116.587 -2.361 RESID 37 (H): HA 4.694 4.694 4.456 0.238 RESID 37 (H): C 174.813 174.813 174.682 0.131 RESID 37 (H): CA 56.789 56.789 56.578 0.211 RESID 37 (H): CB 30.662 30.662 28.997 1.665 RESID 37 (H): H 7.760 7.760 8.521 -0.761 RESID 38 (A): N 119.065 119.065 121.252 -2.187 RESID 38 (A): HA 4.227 4.227 4.284 -0.057 RESID 38 (A): C 177.277 177.277 176.188 1.089 RESID 38 (A): CA 54.329 54.329 52.272 2.058 RESID 38 (A): CB 19.515 19.515 20.683 -1.168 RESID 38 (A): H 8.088 8.088 7.808 0.280 RESID 39 (D): N 116.841 116.841 120.060 -3.219 RESID 39 (D): HA 4.613 4.613 4.214 0.399 RESID 39 (D): C 176.150 176.150 176.779 -0.629 RESID 39 (D): CA 53.718 53.718 55.329 -1.611 RESID 39 (D): CB 38.660 38.660 38.993 -0.333 RESID 39 (D): H 8.227 8.227 7.766 0.461 RESID 40 (A): N 132.040 132.040 123.002 9.038 RESID 40 (A): HA 4.176 4.176 3.901 0.275 RESID 40 (A): C 177.622 177.622 178.644 -1.022 RESID 40 (A): CA 54.476 54.476 54.654 -0.178 RESID 40 (A): CB 19.615 19.615 18.960 0.655 RESID 40 (A): H 8.234 8.234 8.549 -0.315 RESID 41 (N): N 112.590 112.590 114.664 -2.074 RESID 41 (N): HA 4.787 4.787 4.536 0.251 RESID 41 (N): C 174.023 174.023 174.787 -0.764 RESID 41 (N): CA 51.556 51.556 52.778 -1.222 RESID 41 (N): CB 36.952 36.952 37.830 -0.878 RESID 41 (N): H 7.773 7.773 8.317 -0.544 RESID 42 (A): N 120.067 120.067 121.079 -1.012 RESID 42 (A): HA 3.995 3.995 4.054 -0.059 RESID 42 (A): C 175.449 175.449 177.546 -2.097 RESID 42 (A): CA 53.334 53.334 53.333 0.001 RESID 42 (A): CB 17.114 17.114 17.214 -0.100 RESID 42 (A): H 7.826 7.826 7.675 0.151 RESID 43 (D): N 116.878 116.878 119.650 -2.772 RESID 43 (D): HA 4.804 4.804 4.675 0.129 RESID 43 (D): C 178.263 178.263 177.005 1.258 RESID 43 (D): CA 52.957 52.957 53.820 -0.863 RESID 43 (D): CB 41.009 41.009 41.731 -0.723 RESID 43 (D): H 8.054 8.054 8.469 -0.415 RESID 44 (Q): N 116.908 116.908 115.322 1.586 RESID 44 (Q): HA 3.813 3.813 3.982 -0.169 RESID 44 (Q): C 173.903 173.903 173.518 0.385 RESID 44 (Q): CA 58.407 58.407 57.399 1.008 RESID 44 (Q): CB 25.863 25.863 28.237 -2.374 RESID 44 (Q): H 9.812 9.812 8.543 1.269 RESID 45 (H): N 116.093 116.093 115.912 0.181 RESID 45 (H): HA 4.691 4.691 5.009 -0.318 RESID 45 (H): C 172.739 172.739 173.585 -0.846 RESID 45 (H): CA 54.059 54.059 53.868 0.191 RESID 45 (H): CB 30.756 30.756 31.652 -0.896 RESID 45 (H): H 8.297 8.297 7.852 0.445 RESID 46 (L): N 127.499 127.499 128.278 -0.779 RESID 46 (L): HA 5.390 5.390 4.311 1.079 RESID 46 (L): C 175.125 175.125 175.279 -0.154 RESID 46 (L): CA 53.152 53.152 53.855 -0.703 RESID 46 (L): CB 42.793 42.793 41.776 1.017 RESID 46 (L): H 8.900 8.900 8.237 0.663 RESID 47 (D): N 126.851 126.851 122.974 3.877 RESID 47 (D): HA 5.139 5.139 4.741 0.398 RESID 47 (D): C 175.732 175.732 176.742 -1.010 RESID 47 (D): CA 54.130 54.130 51.874 2.256 RESID 47 (D): CB 41.943 41.943 42.306 -0.363 RESID 47 (D): H 9.149 9.149 7.708 1.441 RESID 48 (F): N 119.637 119.637 123.704 -4.067 RESID 48 (F): HA 3.546 3.546 3.667 -0.121 RESID 48 (F): C 175.740 175.740 176.759 -1.019 RESID 48 (F): CA 62.782 62.782 61.676 1.106 RESID 48 (F): CB 38.672 38.672 39.082 -0.410 RESID 48 (F): H 8.240 8.240 9.046 -0.806 RESID 49 (D): N 117.321 117.321 117.829 -0.508 RESID 49 (D): HA 4.256 4.256 4.065 0.191 RESID 49 (D): C 178.782 178.782 178.212 0.570 RESID 49 (D): CA 58.069 58.069 58.020 0.049 RESID 49 (D): CB 40.422 40.422 40.585 -0.163 RESID 49 (D): H 8.548 8.548 8.718 -0.170 RESID 50 (E): N 120.846 120.846 119.257 1.589 RESID 50 (E): HA 4.024 4.024 3.954 0.070 RESID 50 (E): C 179.413 179.413 178.806 0.607 RESID 50 (E): CA 59.225 59.225 59.119 0.106 RESID 50 (E): CB 29.976 29.976 29.224 0.752 RESID 50 (E): H 8.148 8.148 7.910 0.238 RESID 51 (W): N 121.220 121.220 120.176 1.044 RESID 51 (W): HA 4.102 4.102 4.237 -0.135 RESID 51 (W): C 174.989 174.989 178.100 -3.111 RESID 51 (W): CA 59.697 59.697 59.393 0.304 RESID 51 (W): CB 30.331 30.331 29.360 0.971 RESID 51 (W): H 8.102 8.102 7.475 0.627 RESID 52 (R): N 117.403 117.403 120.390 -2.987 RESID 52 (R): HA 3.472 3.472 3.633 -0.161 RESID 52 (R): C 177.176 177.176 178.162 -0.986 RESID 52 (R): CA 59.421 59.421 59.279 0.143 RESID 52 (R): CB 29.386 29.386 29.968 -0.582 RESID 52 (R): H 8.829 8.829 7.822 1.007 RESID 53 (Q): N 116.854 116.854 117.882 -1.028 RESID 53 (Q): HA 3.928 3.928 4.016 -0.088 RESID 53 (Q): C 177.910 177.910 178.120 -0.210 RESID 53 (Q): CA 59.160 59.160 58.523 0.637 RESID 53 (Q): CB 28.214 28.214 28.333 -0.119 RESID 53 (Q): H 8.102 8.102 8.262 -0.160 RESID 54 (E): N 118.214 118.214 119.579 -1.365 RESID 54 (E): HA 4.035 4.035 3.971 0.064 RESID 54 (E): C 177.416 177.416 178.038 -0.622 RESID 54 (E): CA 58.554 58.554 59.033 -0.479 RESID 54 (E): CB 29.089 29.089 29.117 -0.028 RESID 54 (E): H 7.335 7.335 7.622 -0.287 RESID 55 (L): N 117.158 117.158 117.863 -0.705 RESID 55 (L): HA 3.719 3.719 3.991 -0.272 RESID 55 (L): C 179.531 179.531 179.156 0.375 RESID 55 (L): CA 58.197 58.197 57.182 1.015 RESID 55 (L): CB 40.950 40.950 41.734 -0.784 RESID 55 (L): H 7.808 7.808 7.537 0.271 RESID 56 (K): N 122.361 122.361 121.688 0.673 RESID 56 (K): HA 4.152 4.152 4.165 -0.013 RESID 56 (K): C 180.894 180.894 178.746 2.148 RESID 56 (K): CA 59.120 59.120 59.388 -0.268 RESID 56 (K): CB 30.939 30.939 32.096 -1.157 RESID 56 (K): H 9.053 9.053 7.554 1.499 RESID 57 (C): N 119.075 119.075 114.437 4.638 RESID 57 (C): HA 4.272 4.272 4.208 0.064 RESID 57 (C): C 175.341 175.341 175.594 -0.253 RESID 57 (C): CA 62.333 62.333 60.984 1.349 RESID 57 (C): CB 26.138 26.138 27.564 -1.426 RESID 57 (C): H 7.613 7.613 7.610 0.003 RESID 58 (R): N 117.365 117.365 120.385 -3.020 RESID 58 (R): HA 4.284 4.284 4.189 0.095 RESID 58 (R): C 175.407 175.407 176.246 -0.839 RESID 58 (R): CA 56.137 56.137 55.109 1.028 RESID 58 (R): CB 31.128 31.128 28.996 2.132 RESID 58 (R): H 7.015 7.015 7.598 -0.583 RESID 59 (G): N 106.720 106.720 106.406 0.314 RESID 59 (G): C 174.308 174.308 174.423 -0.115 RESID 59 (G): CA 45.858 45.858 45.137 0.721 RESID 59 (G): H 7.709 7.709 7.565 0.144 RESID 60 (H): N 119.631 119.631 119.687 -0.056 RESID 60 (H): HA 4.358 4.358 4.851 -0.493 RESID 60 (H): C 173.943 173.943 174.524 -0.581 RESID 60 (H): CA 56.935 56.935 54.169 2.766 RESID 60 (H): CB 31.979 31.979 31.227 0.752 RESID 60 (H): H 7.755 7.755 7.403 0.352 RESID 61 (A): N 124.465 124.465 123.946 0.519 RESID 61 (A): HA 4.401 4.401 4.350 0.051 RESID 61 (A): C 178.070 178.070 177.854 0.216 RESID 61 (A): CA 51.535 51.535 51.653 -0.118 RESID 61 (A): CB 19.539 19.539 20.328 -0.789 RESID 61 (A): H 9.006 9.006 8.354 0.652 RESID 62 (D): N 122.759 122.759 118.849 3.910 RESID 62 (D): HA 4.352 4.352 4.478 -0.126 RESID 62 (D): C 177.766 177.766 177.765 0.001 RESID 62 (D): CA 58.374 58.374 56.794 1.580 RESID 62 (D): CB 40.571 40.571 41.063 -0.492 RESID 62 (D): H 8.821 8.821 8.718 0.103 RESID 63 (A): N 119.694 119.694 121.690 -1.996 RESID 63 (A): HA 4.210 4.210 4.242 -0.032 RESID 63 (A): C 179.880 179.880 179.274 0.606 RESID 63 (A): CA 55.418 55.418 54.559 0.859 RESID 63 (A): CB 18.429 18.429 18.433 -0.004 RESID 63 (A): H 8.954 8.954 7.974 0.980 RESID 64 (D): N 117.916 117.916 120.171 -2.255 RESID 64 (D): HA 4.653 4.653 4.432 0.221 RESID 64 (D): C 176.980 176.980 178.100 -1.120 RESID 64 (D): CA 57.036 57.036 57.286 -0.251 RESID 64 (D): CB 41.202 41.202 40.022 1.180 RESID 64 (D): H 7.099 7.099 8.753 -1.654 RESID 65 (I): N 120.397 120.397 115.451 4.946 RESID 65 (I): HA 3.586 3.586 4.012 -0.426 RESID 65 (I): C 178.703 178.703 177.964 0.739 RESID 65 (I): CA 66.401 66.401 64.041 2.360 RESID 65 (I): CB 38.499 38.499 37.879 0.620 RESID 65 (I): H 8.080 8.080 7.428 0.652 RESID 66 (E): N 117.963 117.963 120.816 -2.853 RESID 66 (E): HA 4.387 4.387 4.314 0.073 RESID 66 (E): C 177.375 177.375 178.194 -0.819 RESID 66 (E): CA 59.366 59.366 59.553 -0.187 RESID 66 (E): CB 30.049 30.049 29.395 0.654 RESID 66 (E): H 8.165 8.165 8.143 0.022 RESID 67 (A): N 120.960 120.960 121.845 -0.885 RESID 67 (A): HA 4.236 4.236 4.145 0.091 RESID 67 (A): C 180.744 180.744 179.906 0.838 RESID 67 (A): CA 55.636 55.636 55.295 0.341 RESID 67 (A): CB 18.831 18.831 18.141 0.690 RESID 67 (A): H 8.077 8.077 7.712 0.365 RESID 68 (V): N 117.138 117.138 114.512 2.626 RESID 68 (V): HA 3.888 3.888 3.810 0.078 RESID 68 (V): C 175.871 175.871 176.902 -1.031 RESID 68 (V): CA 66.475 66.475 65.188 1.287 RESID 68 (V): CB 32.470 32.470 31.828 0.642 RESID 68 (V): H 8.372 8.372 7.438 0.934 RESID 69 (F): N 118.918 118.918 120.365 -1.447 RESID 69 (F): HA 3.349 3.349 4.317 -0.968 RESID 69 (F): C 176.386 176.386 176.896 -0.510 RESID 69 (F): CA 62.485 62.485 59.602 2.883 RESID 69 (F): CB 40.002 40.002 39.962 0.040 RESID 69 (F): H 7.302 7.302 7.599 -0.297 RESID 70 (A): N 116.542 116.542 121.778 -5.236 RESID 70 (A): HA 4.118 4.118 3.867 0.251 RESID 70 (A): C 179.117 179.117 179.427 -0.310 RESID 70 (A): CA 54.509 54.509 54.726 -0.217 RESID 70 (A): CB 18.233 18.233 17.952 0.281 RESID 70 (A): H 8.567 8.567 8.839 -0.272 RESID 71 (K): N 116.072 116.072 118.185 -2.113 RESID 71 (K): HA 3.768 3.768 3.823 -0.055 RESID 71 (K): C 176.435 176.435 177.100 -0.665 RESID 71 (K): CA 58.544 58.544 58.519 0.025 RESID 71 (K): CB 32.317 32.317 31.747 0.570 RESID 71 (K): H 7.352 7.352 7.564 -0.212 RESID 72 (Y): N 113.508 113.508 116.199 -2.691 RESID 72 (Y): HA 4.243 4.243 4.523 -0.280 RESID 72 (Y): C 174.345 174.345 175.183 -0.838 RESID 72 (Y): CA 59.557 59.557 57.453 2.104 RESID 72 (Y): CB 39.485 39.485 39.170 0.315 RESID 72 (Y): H 6.797 6.797 7.775 -0.978 RESID 73 (D): N 121.763 121.763 122.498 -0.735 RESID 73 (D): HA 4.600 4.600 4.647 -0.047 RESID 73 (D): C 177.003 177.003 176.099 0.904 RESID 73 (D): CA 52.501 52.501 53.803 -1.302 RESID 73 (D): CB 39.143 39.143 38.478 0.665 RESID 73 (D): H 7.467 7.467 8.284 -0.817 RESID 74 (V): N 123.097 123.097 121.542 1.555 RESID 74 (V): HA 3.694 3.694 3.721 -0.027 RESID 74 (V): C 177.063 177.063 176.338 0.725 RESID 74 (V): CA 65.443 65.443 65.378 0.065 RESID 74 (V): CB 31.830 31.830 32.156 -0.326 RESID 74 (V): H 7.806 7.806 7.529 0.277 RESID 75 (D): N 115.890 115.890 118.801 -2.911 RESID 75 (D): HA 4.591 4.591 4.553 0.038 RESID 75 (D): C 177.265 177.265 176.984 0.281 RESID 75 (D): CA 52.888 52.888 53.905 -1.017 RESID 75 (D): CB 39.712 39.712 40.448 -0.736 RESID 75 (D): H 7.994 7.994 8.247 -0.253 RESID 76 (G): N 108.483 108.483 108.372 0.111 RESID 76 (G): C 174.058 174.058 175.137 -1.079 RESID 76 (G): CA 47.482 47.482 45.831 1.651 RESID 76 (G): H 7.494 7.494 7.534 -0.040 RESID 77 (D): N 120.352 120.352 120.816 -0.464 RESID 77 (D): HA 4.482 4.482 4.628 -0.146 RESID 77 (D): C 175.620 175.620 177.251 -1.631 RESID 77 (D): CA 53.702 53.702 54.453 -0.751 RESID 77 (D): CB 40.157 40.157 41.192 -1.035 RESID 77 (D): H 8.169 8.169 8.825 -0.656 RESID 78 (R): N 115.656 115.656 114.623 1.033 RESID 78 (R): HA 3.867 3.867 3.992 -0.125 RESID 78 (R): C 174.695 174.695 174.329 0.366 RESID 78 (R): CA 55.788 55.788 57.635 -1.847 RESID 78 (R): CB 25.034 25.034 28.208 -3.174 RESID 78 (R): H 10.455 10.455 8.010 2.445 RESID 79 (V): N 118.797 118.797 117.927 0.870 RESID 79 (V): HA 4.678 4.678 4.582 0.096 RESID 79 (V): C 174.286 174.286 175.104 -0.818 RESID 79 (V): CA 61.194 61.194 61.940 -0.745 RESID 79 (V): CB 36.221 36.221 34.466 1.755 RESID 79 (V): H 8.031 8.031 7.812 0.219 RESID 80 (L): N 126.993 126.993 129.038 -2.045 RESID 80 (L): HA 5.448 5.448 4.779 0.669 RESID 80 (L): C 176.805 176.805 175.338 1.467 RESID 80 (L): CA 52.343 52.343 54.283 -1.940 RESID 80 (L): CB 42.241 42.241 43.903 -1.662 RESID 80 (L): H 9.281 9.281 8.657 0.624 RESID 81 (D): N 130.050 130.050 123.645 6.405 RESID 81 (D): HA 4.399 4.399 5.062 -0.663 RESID 81 (D): C 174.998 174.998 177.171 -2.173 RESID 81 (D): CA 52.548 52.548 52.331 0.216 RESID 81 (D): CB 40.266 40.266 43.475 -3.209 RESID 81 (D): H 9.641 9.641 8.474 1.167 RESID 82 (A): N 120.186 120.186 121.854 -1.668 RESID 82 (A): HA 3.877 3.877 3.971 -0.094 RESID 82 (A): C 179.744 179.744 179.883 -0.139 RESID 82 (A): CA 56.312 56.312 55.367 0.945 RESID 82 (A): CB 18.493 18.493 18.334 0.159 RESID 82 (A): H 8.685 8.685 8.851 -0.166 RESID 83 (E): N 119.451 119.451 118.411 1.040 RESID 83 (E): HA 4.057 4.057 4.100 -0.043 RESID 83 (E): C 179.015 179.015 179.172 -0.157 RESID 83 (E): CA 59.688 59.688 59.460 0.228 RESID 83 (E): CB 29.435 29.435 29.193 0.242 RESID 83 (E): H 8.059 8.059 8.729 -0.670 RESID 84 (E): N 122.603 122.603 119.047 3.556 RESID 84 (E): HA 4.195 4.195 4.258 -0.063 RESID 84 (E): C 179.925 179.925 178.856 1.069 RESID 84 (E): CA 59.125 59.125 57.850 1.275 RESID 84 (E): CB 30.051 30.051 29.871 0.180 RESID 84 (E): H 8.833 8.833 7.874 0.959 RESID 85 (Q): N 116.738 116.738 120.008 -3.270 RESID 85 (Q): HA 3.646 3.646 3.993 -0.347 RESID 85 (Q): C 177.177 177.177 177.588 -0.411 RESID 85 (Q): CA 59.672 59.672 59.110 0.562 RESID 85 (Q): CB 30.205 30.205 28.801 1.404 RESID 85 (Q): H 8.661 8.661 8.886 -0.225 RESID 86 (M): N 119.303 119.303 117.681 1.622 RESID 86 (M): HA 4.121 4.121 4.175 -0.054 RESID 86 (M): C 178.198 178.198 178.388 -0.190 RESID 86 (M): CA 58.602 58.602 58.049 0.553 RESID 86 (M): CB 32.195 32.195 31.866 0.330 RESID 86 (M): H 7.863 7.863 7.643 0.220 RESID 87 (K): N 120.999 120.999 119.511 1.488 RESID 87 (K): HA 4.080 4.080 4.005 0.075 RESID 87 (K): C 178.301 178.301 179.050 -0.749 RESID 87 (K): CA 59.559 59.559 59.673 -0.114 RESID 87 (K): CB 32.134 32.134 32.269 -0.135 RESID 87 (K): H 7.971 7.971 7.998 -0.027 RESID 88 (M): N 120.163 120.163 119.723 0.440 RESID 88 (M): HA 3.152 3.152 4.069 -0.917 RESID 88 (M): C 176.828 176.828 177.907 -1.079 RESID 88 (M): CA 59.516 59.516 58.958 0.558 RESID 88 (M): CB 33.035 33.035 32.569 0.466 RESID 88 (M): H 7.725 7.725 7.590 0.135 RESID 89 (A): N 120.452 120.452 120.654 -0.202 RESID 89 (A): HA 3.816 3.816 3.916 -0.100 RESID 89 (A): C 179.877 179.877 179.443 0.434 RESID 89 (A): CA 55.585 55.585 55.143 0.442 RESID 89 (A): CB 17.914 17.914 17.672 0.242 RESID 89 (A): H 8.520 8.520 8.494 0.026 RESID 90 (H): N 115.747 115.747 117.823 -2.076 RESID 90 (H): HA 4.399 4.399 4.217 0.182 RESID 90 (H): C 177.237 177.237 176.977 0.260 RESID 90 (H): CA 58.572 58.572 60.175 -1.603 RESID 90 (H): CB 28.553 28.553 29.970 -1.417 RESID 90 (H): H 8.152 8.152 8.310 -0.158 RESID 91 (D): N 122.050 122.050 120.277 1.773 RESID 91 (D): HA 4.505 4.505 4.460 0.045 RESID 91 (D): C 178.749 178.749 178.878 -0.129 RESID 91 (D): CA 57.189 57.189 57.397 -0.208 RESID 91 (D): CB 40.544 40.544 40.603 -0.059 RESID 91 (D): H 8.333 8.333 7.865 0.468 RESID 92 (L): N 119.993 119.993 119.665 0.328 RESID 92 (L): HA 4.008 4.008 4.095 -0.087 RESID 92 (L): C 177.901 177.901 179.081 -1.180 RESID 92 (L): CA 57.871 57.871 57.654 0.217 RESID 92 (L): CB 41.528 41.528 40.967 0.561 RESID 92 (L): H 8.593 8.593 7.978 0.615 RESID 93 (E): N 118.549 118.549 119.709 -1.160 RESID 93 (E): HA 3.991 3.991 4.119 -0.128 RESID 93 (E): C 178.558 178.558 179.099 -0.541 RESID 93 (E): CA 58.924 58.924 59.190 -0.266 RESID 93 (E): CB 29.191 29.191 29.465 -0.274 RESID 93 (E): H 7.818 7.818 7.871 -0.053 RESID 94 (G): N 106.996 106.996 107.822 -0.826 RESID 94 (G): C 175.242 175.242 175.901 -0.659 RESID 94 (G): CA 46.744 46.744 46.578 0.166 RESID 94 (G): H 7.838 7.838 7.950 -0.112 RESID 95 (Q): N 120.723 120.723 121.977 -1.254 RESID 95 (Q): HA 4.228 4.228 4.157 0.071 RESID 95 (Q): C 177.468 177.468 178.139 -0.671 RESID 95 (Q): CA 57.927 57.927 58.588 -0.661 RESID 95 (Q): CB 29.300 29.300 28.737 0.563 RESID 95 (Q): H 8.022 8.022 8.256 -0.234 RESID 96 (K): N 120.649 120.649 118.843 1.806 RESID 96 (K): HA 3.966 3.966 4.056 -0.090 RESID 96 (K): C 177.012 177.012 179.648 -2.636 RESID 96 (K): CA 59.145 59.145 59.198 -0.053 RESID 96 (K): CB 32.530 32.530 32.303 0.227 RESID 96 (K): H 8.360 8.360 7.588 0.772 RESID 97 (S): N 114.589 114.589 115.466 -0.877 RESID 97 (S): HA 4.323 4.323 4.282 0.041 RESID 97 (S): C 175.141 175.141 176.528 -1.387 RESID 97 (S): CA 60.369 60.369 61.071 -0.702 RESID 97 (S): CB 63.300 63.300 62.598 0.702 RESID 97 (S): H 8.189 8.189 7.782 0.407 RESID 98 (D): N 121.767 121.767 122.192 -0.425 RESID 98 (D): HA 4.552 4.552 4.493 0.059 RESID 98 (D): C 177.274 177.274 177.808 -0.534 RESID 98 (D): CA 56.143 56.143 56.769 -0.626 RESID 98 (D): CB 40.952 40.952 40.289 0.663 RESID 98 (D): H 8.084 8.084 8.138 -0.054 RESID 99 (L): N 120.708 120.708 119.782 0.926 RESID 99 (L): HA 4.172 4.172 3.926 0.246 RESID 99 (L): C 177.628 177.628 178.678 -1.050 RESID 99 (L): CA 57.048 57.048 57.728 -0.680 RESID 99 (L): CB 42.017 42.017 41.425 0.592 RESID 99 (L): H 7.976 7.976 7.513 0.463 RESID 100 (N): N 117.979 117.979 117.992 -0.013 RESID 100 (N): HA 4.597 4.597 4.349 0.248 RESID 100 (N): C 176.322 176.322 177.277 -0.955 RESID 100 (N): CA 54.742 54.742 56.493 -1.751 RESID 100 (N): CB 38.248 38.248 38.114 0.134 RESID 100 (N): H 8.403 8.403 7.954 0.449 RESID 101 (N): N 119.113 119.113 117.527 1.586 RESID 101 (N): HA 4.631 4.631 4.493 0.138 RESID 101 (N): C 175.721 175.721 176.608 -0.887 RESID 101 (N): CA 54.642 54.642 54.898 -0.257 RESID 101 (N): CB 38.481 38.481 38.225 0.256 RESID 101 (N): H 8.213 8.213 7.841 0.372 RESID 102 (Q): N 120.008 120.008 119.463 0.545 RESID 102 (Q): HA 4.225 4.225 4.165 0.060 RESID 102 (Q): C 176.870 176.870 177.676 -0.806 RESID 102 (Q): CA 57.481 57.481 57.818 -0.337 RESID 102 (Q): CB 29.399 29.399 28.883 0.516 RESID 102 (Q): H 8.163 8.163 8.133 0.030 RESID 103 (L): N 121.333 121.333 117.711 3.622 RESID 103 (L): HA 4.209 4.209 4.271 -0.062 RESID 103 (L): C 177.379 177.379 177.031 0.348 RESID 103 (L): CA 56.212 56.212 54.724 1.488 RESID 103 (L): CB 42.200 42.200 42.166 0.035 RESID 103 (L): H 8.287 8.287 8.233 0.054 RESID 104 (A): N 122.897 122.897 120.574 2.323 RESID 104 (A): HA 4.251 4.251 3.867 0.384 RESID 104 (A): C 177.573 177.573 177.626 -0.053 RESID 104 (A): CA 53.281 53.281 54.500 -1.219 RESID 104 (A): CB 18.990 18.990 18.280 0.710 RESID 104 (A): H 7.949 7.949 7.228 0.721 RESID 105 (E): N 117.921 117.921 118.787 -0.866 RESID 105 (E): HA 4.278 4.278 4.408 -0.130 RESID 105 (E): C 175.855 175.855 176.346 -0.491 RESID 105 (E): CA 56.654 56.654 56.064 0.590 RESID 105 (E): CB 30.095 30.095 30.719 -0.624 RESID 105 (E): H 7.961 7.961 8.679 -0.718 RESID 106 (L): N 121.805 121.805 121.276 0.529 RESID 106 (L): HA 4.345 4.345 4.081 0.264 RESID 106 (L): C 176.249 176.249 177.031 -0.782 RESID 106 (L): CA 55.314 55.314 56.391 -1.077 RESID 106 (L): CB 42.585 42.585 41.134 1.451 RESID 106 (L): H 7.919 7.919 8.265 -0.346 N HA C CA CB H RESID 14 (L): 1.339 0.160 0.621 0.077 1.206 -0.206 RESID 15 (V): 2.967 0.070 ----- -0.671 0.146 0.345 RESID 16 (P): ----- -0.210 -0.161 -0.572 0.029 ----- RESID 17 (R): 2.572 0.241 -0.223 -0.085 0.281 0.821 RESID 18 (G): 1.467 ----- -0.405 0.864 ----- 0.179 RESID 19 (S): -0.213 0.338 -0.108 0.432 0.993 -0.506 RESID 20 (H): 0.473 0.271 -2.089 -2.167 -0.671 -0.306 RESID 21 (M): 5.050 0.119 -1.483 -0.837 1.330 -0.082 RESID 22 (A): 1.633 0.238 -1.937 -1.144 1.172 0.640 RESID 23 (S): 1.128 0.348 -1.086 -2.084 1.106 0.526 RESID 24 (K): 2.525 0.124 -2.130 -0.080 0.626 0.529 RESID 25 (R): 1.628 -0.172 -1.638 0.472 0.002 0.736 RESID 26 (D): 0.655 0.019 -0.868 -0.551 -0.326 0.046 RESID 27 (K): 2.198 0.136 -1.331 -0.450 0.119 0.092 RESID 28 (I): -0.597 0.002 -0.853 -0.750 0.054 0.437 RESID 29 (A): 0.378 0.378 -0.032 -0.221 0.049 0.331 RESID 30 (D): -0.403 -0.198 -0.936 0.662 1.302 -0.167 RESID 31 (I): -1.187 -0.259 -0.532 0.583 -1.117 -0.365 RESID 32 (Q): -0.961 -0.072 0.915 0.594 1.071 -0.258 RESID 33 (E): -0.015 0.097 -0.345 -0.044 0.262 0.169 RESID 34 (A): 0.769 -0.061 -0.007 0.357 0.402 0.891 RESID 35 (L): -1.683 0.051 -1.256 0.614 0.262 0.836 RESID 36 (A): -3.835 0.251 -1.389 -1.395 0.594 -0.498 RESID 37 (H): -2.361 0.238 0.131 0.211 1.665 -0.761 RESID 38 (A): -2.187 -0.057 1.089 2.058 -1.168 0.280 RESID 39 (D): -3.219 0.399 -0.629 -1.611 -0.333 0.461 RESID 40 (A): 9.038 0.275 -1.022 -0.178 0.655 -0.315 RESID 41 (N): -2.074 0.251 -0.764 -1.222 -0.878 -0.544 RESID 42 (A): -1.012 -0.059 -2.097 0.001 -0.100 0.151 RESID 43 (D): -2.772 0.129 1.258 -0.863 -0.723 -0.415 RESID 44 (Q): 1.586 -0.169 0.385 1.008 -2.374 1.269 RESID 45 (H): 0.181 -0.318 -0.846 0.191 -0.896 0.445 RESID 46 (L): -0.779 1.079 -0.154 -0.703 1.017 0.663 RESID 47 (D): 3.877 0.398 -1.010 2.256 -0.363 1.441 RESID 48 (F): -4.067 -0.121 -1.019 1.106 -0.410 -0.806 RESID 49 (D): -0.508 0.191 0.570 0.049 -0.163 -0.170 RESID 50 (E): 1.589 0.070 0.607 0.106 0.752 0.238 RESID 51 (W): 1.044 -0.135 -3.111 0.304 0.971 0.627 RESID 52 (R): -2.987 -0.161 -0.986 0.143 -0.582 1.007 RESID 53 (Q): -1.028 -0.088 -0.210 0.637 -0.119 -0.160 RESID 54 (E): -1.365 0.064 -0.622 -0.479 -0.028 -0.287 RESID 55 (L): -0.705 -0.272 0.375 1.015 -0.784 0.271 RESID 56 (K): 0.673 -0.013 2.148 -0.268 -1.157 1.499 RESID 57 (C): 4.638 0.064 -0.253 1.349 -1.426 0.003 RESID 58 (R): -3.020 0.095 -0.839 1.028 2.132 -0.583 RESID 59 (G): 0.314 ----- -0.115 0.721 ----- 0.144 RESID 60 (H): -0.056 -0.493 -0.581 2.766 0.752 0.352 RESID 61 (A): 0.519 0.051 0.216 -0.118 -0.789 0.652 RESID 62 (D): 3.910 -0.126 0.001 1.580 -0.492 0.103 RESID 63 (A): -1.996 -0.032 0.606 0.859 -0.004 0.980 RESID 64 (D): -2.255 0.221 -1.120 -0.251 1.180 -1.654 RESID 65 (I): 4.946 -0.426 0.739 2.360 0.620 0.652 RESID 66 (E): -2.853 0.073 -0.819 -0.187 0.654 0.022 RESID 67 (A): -0.885 0.091 0.838 0.341 0.690 0.365 RESID 68 (V): 2.626 0.078 -1.031 1.287 0.642 0.934 RESID 69 (F): -1.447 -0.968 -0.510 2.883 0.040 -0.297 RESID 70 (A): -5.236 0.251 -0.310 -0.217 0.281 -0.272 RESID 71 (K): -2.113 -0.055 -0.665 0.025 0.570 -0.212 RESID 72 (Y): -2.691 -0.280 -0.838 2.104 0.315 -0.978 RESID 73 (D): -0.735 -0.047 0.904 -1.302 0.665 -0.817 RESID 74 (V): 1.555 -0.027 0.725 0.065 -0.326 0.277 RESID 75 (D): -2.911 0.038 0.281 -1.017 -0.736 -0.253 RESID 76 (G): 0.111 ----- -1.079 1.651 ----- -0.040 RESID 77 (D): -0.464 -0.146 -1.631 -0.751 -1.035 -0.656 RESID 78 (R): 1.033 -0.125 0.366 -1.847 -3.174 2.445 RESID 79 (V): 0.870 0.096 -0.818 -0.745 1.755 0.219 RESID 80 (L): -2.045 0.669 1.467 -1.940 -1.662 0.624 RESID 81 (D): 6.405 -0.663 -2.173 0.216 -3.209 1.167 RESID 82 (A): -1.668 -0.094 -0.139 0.945 0.159 -0.166 RESID 83 (E): 1.040 -0.043 -0.157 0.228 0.242 -0.670 RESID 84 (E): 3.556 -0.063 1.069 1.275 0.180 0.959 RESID 85 (Q): -3.270 -0.347 -0.411 0.562 1.404 -0.225 RESID 86 (M): 1.622 -0.054 -0.190 0.553 0.330 0.220 RESID 87 (K): 1.488 0.075 -0.749 -0.114 -0.135 -0.027 RESID 88 (M): 0.440 -0.917 -1.079 0.558 0.466 0.135 RESID 89 (A): -0.202 -0.100 0.434 0.442 0.242 0.026 RESID 90 (H): -2.076 0.182 0.260 -1.603 -1.417 -0.158 RESID 91 (D): 1.773 0.045 -0.129 -0.208 -0.059 0.468 RESID 92 (L): 0.328 -0.087 -1.180 0.217 0.561 0.615 RESID 93 (E): -1.160 -0.128 -0.541 -0.266 -0.274 -0.053 RESID 94 (G): -0.826 ----- -0.659 0.166 ----- -0.112 RESID 95 (Q): -1.254 0.071 -0.671 -0.661 0.563 -0.234 RESID 96 (K): 1.806 -0.090 -2.636 -0.053 0.227 0.772 RESID 97 (S): -0.877 0.041 -1.387 -0.702 0.702 0.407 RESID 98 (D): -0.425 0.059 -0.534 -0.626 0.663 -0.054 RESID 99 (L): 0.926 0.246 -1.050 -0.680 0.592 0.463 RESID 100 (N): -0.013 0.248 -0.955 -1.751 0.134 0.449 RESID 101 (N): 1.586 0.138 -0.887 -0.257 0.256 0.372 RESID 102 (Q): 0.545 0.060 -0.806 -0.337 0.516 0.030 RESID 103 (L): 3.622 -0.062 0.348 1.488 0.035 0.054 RESID 104 (A): 2.323 0.384 -0.053 -1.219 0.710 0.721 RESID 105 (E): -0.866 -0.130 -0.491 0.590 -0.624 -0.718 RESID 106 (L): 0.529 0.264 -0.782 -1.077 1.451 -0.346 DATA CS_STAT_INFO N RMS: 2.373 ppm Count: 93 Average Difference: -0.198 +/- 2.377 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 97 Average Difference: -0.038 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 1.045 ppm Count: 93 Average Difference: 0.488 +/- 0.929 ppm DATA CS_STAT_INFO CA RMS: 1.044 ppm Count: 94 Average Difference: -0.050 +/- 1.049 ppm DATA CS_STAT_INFO CB RMS: 0.949 ppm Count: 89 Average Difference: -0.093 +/- 0.949 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 93 Average Difference: -0.154 +/- 0.616 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.607 110.607 109.387 1.220 RESID 13 (G): C 173.208 173.208 172.917 0.291 RESID 13 (G): CA 45.298 45.298 46.024 -0.726 RESID 13 (G): H 8.394 8.394 8.104 0.290 RESID 14 (L): N 121.598 121.598 123.043 -1.445 RESID 14 (L): HA 4.348 4.348 4.416 -0.068 RESID 14 (L): C 176.527 176.527 176.530 -0.003 RESID 14 (L): CA 55.160 55.160 55.185 -0.025 RESID 14 (L): CB 42.475 42.475 42.831 -0.356 RESID 14 (L): H 8.063 8.063 8.075 -0.012 RESID 15 (V): N 122.437 122.437 117.901 4.536 RESID 15 (V): HA 4.384 4.384 4.129 0.255 RESID 15 (V): CA 59.846 59.846 61.086 -1.240 RESID 15 (V): CB 32.591 32.591 31.229 1.362 RESID 15 (V): H 8.103 8.103 7.629 0.474 RESID 16 (P): HA 4.395 4.395 4.357 0.038 RESID 16 (P): C 176.519 176.519 176.935 -0.416 RESID 16 (P): CA 63.302 63.302 62.962 0.340 RESID 16 (P): CB 32.120 32.120 32.468 -0.348 RESID 17 (R): N 121.818 121.818 118.087 3.731 RESID 17 (R): HA 4.296 4.296 4.057 0.239 RESID 17 (R): C 176.609 176.609 176.811 -0.202 RESID 17 (R): CA 56.689 56.689 57.029 -0.340 RESID 17 (R): CB 30.802 30.802 30.260 0.542 RESID 17 (R): H 8.491 8.491 8.451 0.040 RESID 18 (G): N 109.904 109.904 108.293 1.611 RESID 18 (G): C 173.903 173.903 173.923 -0.020 RESID 18 (G): CA 45.649 45.649 45.330 0.319 RESID 18 (G): H 8.526 8.526 8.193 0.333 RESID 19 (S): N 115.606 115.606 114.286 1.320 RESID 19 (S): HA 4.375 4.375 4.484 -0.109 RESID 19 (S): C 174.629 174.629 175.294 -0.665 RESID 19 (S): CA 59.087 59.087 58.057 1.030 RESID 19 (S): CB 63.703 63.703 63.925 -0.222 RESID 19 (S): H 8.143 8.143 8.232 -0.089 RESID 20 (H): N 120.215 120.215 122.533 -2.318 RESID 20 (H): HA 4.630 4.630 4.636 -0.006 RESID 20 (H): C 175.272 175.272 177.036 -1.764 RESID 20 (H): CA 56.893 56.893 58.661 -1.768 RESID 20 (H): CB 29.460 29.460 29.935 -0.475 RESID 20 (H): H 8.291 8.291 8.580 -0.289 RESID 21 (M): N 120.799 120.799 117.717 3.082 RESID 21 (M): HA 4.265 4.265 4.071 0.194 RESID 21 (M): C 175.870 175.870 177.511 -1.641 RESID 21 (M): CA 57.111 57.111 58.419 -1.308 RESID 21 (M): CB 33.032 33.032 32.170 0.862 RESID 21 (M): H 8.246 8.246 8.274 -0.028 RESID 22 (A): N 123.852 123.852 121.088 2.764 RESID 22 (A): HA 4.177 4.177 3.898 0.279 RESID 22 (A): C 177.650 177.650 179.303 -1.653 RESID 22 (A): CA 53.925 53.925 55.323 -1.398 RESID 22 (A): CB 18.800 18.800 18.015 0.785 RESID 22 (A): H 8.336 8.336 7.693 0.643 RESID 23 (S): N 114.231 114.231 113.569 0.662 RESID 23 (S): HA 4.401 4.401 4.046 0.355 RESID 23 (S): C 175.352 175.352 176.578 -1.226 RESID 23 (S): CA 59.401 59.401 61.559 -2.158 RESID 23 (S): CB 63.755 63.755 61.967 1.788 RESID 23 (S): H 8.204 8.204 7.640 0.564 RESID 24 (K): N 123.227 123.227 122.831 0.396 RESID 24 (K): HA 4.122 4.122 3.957 0.165 RESID 24 (K): C 177.114 177.114 178.881 -1.767 RESID 24 (K): CA 58.925 58.925 59.344 -0.419 RESID 24 (K): CB 32.610 32.610 32.147 0.463 RESID 24 (K): H 8.230 8.230 7.683 0.547 RESID 25 (R): N 120.391 120.391 119.976 0.415 RESID 25 (R): HA 3.928 3.928 4.036 -0.108 RESID 25 (R): C 177.079 177.079 178.470 -1.391 RESID 25 (R): CA 59.101 59.101 58.636 0.465 RESID 25 (R): CB 29.590 29.590 29.637 -0.048 RESID 25 (R): H 8.292 8.292 7.620 0.672 RESID 26 (D): N 120.402 120.402 119.322 1.080 RESID 26 (D): HA 4.473 4.473 4.391 0.082 RESID 26 (D): C 177.245 177.245 178.355 -1.110 RESID 26 (D): CA 56.265 56.265 57.382 -1.117 RESID 26 (D): CB 40.426 40.426 40.335 0.091 RESID 26 (D): H 8.260 8.260 8.074 0.186 RESID 27 (K): N 121.884 121.884 121.433 0.451 RESID 27 (K): HA 4.176 4.176 4.044 0.132 RESID 27 (K): C 177.769 177.769 178.693 -0.924 RESID 27 (K): CA 59.566 59.566 59.628 -0.062 RESID 27 (K): CB 32.658 32.658 32.520 0.139 RESID 27 (K): H 8.075 8.075 7.956 0.119 RESID 28 (I): N 118.906 118.906 118.989 -0.083 RESID 28 (I): HA 3.656 3.656 3.715 -0.059 RESID 28 (I): C 176.981 176.981 177.701 -0.720 RESID 28 (I): CA 64.838 64.838 64.864 -0.026 RESID 28 (I): CB 37.761 37.761 37.758 0.003 RESID 28 (I): H 8.029 8.029 7.668 0.361 RESID 29 (A): N 122.140 122.140 122.044 0.096 RESID 29 (A): HA 4.377 4.377 3.891 0.486 RESID 29 (A): C 179.641 179.641 179.427 0.214 RESID 29 (A): CA 54.762 54.762 55.260 -0.498 RESID 29 (A): CB 18.241 18.241 18.033 0.208 RESID 29 (A): H 8.125 8.125 7.792 0.333 RESID 30 (D): N 118.264 118.264 118.959 -0.695 RESID 30 (D): HA 4.416 4.416 4.538 -0.122 RESID 30 (D): C 177.548 177.548 178.443 -0.895 RESID 30 (D): CA 57.411 57.411 56.854 0.557 RESID 30 (D): CB 42.351 42.351 40.811 1.540 RESID 30 (D): H 8.032 8.032 7.877 0.155 RESID 31 (I): N 119.877 119.877 121.681 -1.804 RESID 31 (I): HA 3.492 3.492 3.521 -0.029 RESID 31 (I): C 177.006 177.006 177.844 -0.838 RESID 31 (I): CA 64.957 64.957 65.449 -0.492 RESID 31 (I): CB 37.176 37.176 37.893 -0.717 RESID 31 (I): H 8.011 8.011 7.932 0.079 RESID 32 (Q): N 118.920 118.920 118.782 0.138 RESID 32 (Q): HA 3.877 3.877 3.967 -0.090 RESID 32 (Q): C 178.977 178.977 178.656 0.321 RESID 32 (Q): CA 60.120 60.120 59.230 0.890 RESID 32 (Q): CB 29.352 29.352 28.220 1.132 RESID 32 (Q): H 8.545 8.545 8.634 -0.089 RESID 33 (E): N 120.014 120.014 119.443 0.571 RESID 33 (E): HA 4.065 4.065 3.987 0.078 RESID 33 (E): C 178.491 178.491 179.113 -0.622 RESID 33 (E): CA 59.283 59.283 59.017 0.266 RESID 33 (E): CB 29.168 29.168 28.969 0.199 RESID 33 (E): H 8.081 8.081 7.620 0.461 RESID 34 (A): N 123.236 123.236 122.021 1.215 RESID 34 (A): HA 3.930 3.930 3.998 -0.068 RESID 34 (A): C 179.129 179.129 178.749 0.380 RESID 34 (A): CA 55.367 55.367 55.004 0.363 RESID 34 (A): CB 18.810 18.810 18.396 0.414 RESID 34 (A): H 8.319 8.319 7.757 0.562 RESID 35 (L): N 117.635 117.635 118.944 -1.309 RESID 35 (L): HA 4.015 4.015 4.240 -0.225 RESID 35 (L): C 177.772 177.772 179.135 -1.363 RESID 35 (L): CA 58.222 58.222 57.169 1.053 RESID 35 (L): CB 42.139 42.139 42.248 -0.109 RESID 35 (L): H 8.384 8.384 7.552 0.832 RESID 36 (A): N 117.942 117.942 122.358 -4.416 RESID 36 (A): HA 4.234 4.234 3.957 0.277 RESID 36 (A): C 178.195 178.195 178.943 -0.748 RESID 36 (A): CA 53.510 53.510 55.026 -1.516 RESID 36 (A): CB 18.836 18.836 18.162 0.674 RESID 36 (A): H 7.339 7.339 8.264 -0.925 RESID 37 (H): N 114.226 114.226 116.531 -2.305 RESID 37 (H): HA 4.694 4.694 4.437 0.257 RESID 37 (H): C 174.813 174.813 175.097 -0.284 RESID 37 (H): CA 56.789 56.789 56.703 0.086 RESID 37 (H): CB 30.662 30.662 29.112 1.550 RESID 37 (H): H 7.760 7.760 8.216 -0.456 RESID 38 (A): N 119.065 119.065 121.338 -2.273 RESID 38 (A): HA 4.227 4.227 4.311 -0.084 RESID 38 (A): C 177.277 177.277 176.729 0.548 RESID 38 (A): CA 54.329 54.329 52.100 2.229 RESID 38 (A): CB 19.515 19.515 20.442 -0.927 RESID 38 (A): H 8.088 8.088 7.928 0.160 RESID 39 (D): N 116.841 116.841 120.274 -3.433 RESID 39 (D): HA 4.613 4.613 4.206 0.407 RESID 39 (D): C 176.150 176.150 176.488 -0.338 RESID 39 (D): CA 53.718 53.718 55.653 -1.935 RESID 39 (D): CB 38.660 38.660 39.029 -0.369 RESID 39 (D): H 8.227 8.227 7.737 0.490 RESID 40 (A): N 132.040 132.040 121.752 10.288 RESID 40 (A): HA 4.176 4.176 3.900 0.276 RESID 40 (A): C 177.622 177.622 178.946 -1.324 RESID 40 (A): CA 54.476 54.476 54.436 0.040 RESID 40 (A): CB 19.615 19.615 18.977 0.638 RESID 40 (A): H 8.234 8.234 8.404 -0.170 RESID 41 (N): N 112.590 112.590 115.930 -3.340 RESID 41 (N): HA 4.787 4.787 4.589 0.198 RESID 41 (N): C 174.023 174.023 174.392 -0.369 RESID 41 (N): CA 51.556 51.556 52.941 -1.385 RESID 41 (N): CB 36.952 36.952 38.182 -1.230 RESID 41 (N): H 7.773 7.773 8.452 -0.679 RESID 42 (A): N 120.067 120.067 121.096 -1.029 RESID 42 (A): HA 3.995 3.995 4.096 -0.101 RESID 42 (A): C 175.449 175.449 177.327 -1.878 RESID 42 (A): CA 53.334 53.334 53.337 -0.003 RESID 42 (A): CB 17.114 17.114 17.234 -0.120 RESID 42 (A): H 7.826 7.826 7.933 -0.107 RESID 43 (D): N 116.878 116.878 119.414 -2.536 RESID 43 (D): HA 4.804 4.804 4.727 0.077 RESID 43 (D): C 178.263 178.263 177.012 1.251 RESID 43 (D): CA 52.957 52.957 53.731 -0.774 RESID 43 (D): CB 41.009 41.009 41.176 -0.167 RESID 43 (D): H 8.054 8.054 8.193 -0.139 RESID 44 (Q): N 116.908 116.908 112.545 4.363 RESID 44 (Q): HA 3.813 3.813 3.803 0.010 RESID 44 (Q): C 173.903 173.903 173.371 0.532 RESID 44 (Q): CA 58.407 58.407 57.185 1.222 RESID 44 (Q): CB 25.863 25.863 27.025 -1.162 RESID 44 (Q): H 9.812 9.812 8.416 1.396 RESID 45 (H): N 116.093 116.093 115.210 0.883 RESID 45 (H): HA 4.691 4.691 4.822 -0.131 RESID 45 (H): C 172.739 172.739 174.828 -2.089 RESID 45 (H): CA 54.059 54.059 54.908 -0.849 RESID 45 (H): CB 30.756 30.756 31.855 -1.099 RESID 45 (H): H 8.297 8.297 7.502 0.795 RESID 46 (L): N 127.499 127.499 127.634 -0.135 RESID 46 (L): HA 5.390 5.390 4.649 0.741 RESID 46 (L): C 175.125 175.125 175.717 -0.592 RESID 46 (L): CA 53.152 53.152 53.682 -0.530 RESID 46 (L): CB 42.793 42.793 41.070 1.723 RESID 46 (L): H 8.900 8.900 8.813 0.087 RESID 47 (D): N 126.851 126.851 123.567 3.284 RESID 47 (D): HA 5.139 5.139 4.612 0.527 RESID 47 (D): C 175.732 175.732 177.190 -1.458 RESID 47 (D): CA 54.130 54.130 54.085 0.045 RESID 47 (D): CB 41.943 41.943 43.074 -1.131 RESID 47 (D): H 9.149 9.149 8.414 0.735 RESID 48 (F): N 119.637 119.637 124.094 -4.457 RESID 48 (F): HA 3.546 3.546 4.330 -0.784 RESID 48 (F): C 175.740 175.740 176.799 -1.059 RESID 48 (F): CA 62.782 62.782 61.697 1.085 RESID 48 (F): CB 38.672 38.672 39.497 -0.825 RESID 48 (F): H 8.240 8.240 8.936 -0.696 RESID 49 (D): N 117.321 117.321 118.321 -1.000 RESID 49 (D): HA 4.256 4.256 4.277 -0.021 RESID 49 (D): C 178.782 178.782 178.774 0.008 RESID 49 (D): CA 58.069 58.069 58.077 -0.007 RESID 49 (D): CB 40.422 40.422 39.899 0.523 RESID 49 (D): H 8.548 8.548 8.140 0.408 RESID 50 (E): N 120.846 120.846 120.494 0.352 RESID 50 (E): HA 4.024 4.024 4.067 -0.043 RESID 50 (E): C 179.413 179.413 178.944 0.469 RESID 50 (E): CA 59.225 59.225 59.185 0.040 RESID 50 (E): CB 29.976 29.976 29.189 0.787 RESID 50 (E): H 8.148 8.148 7.868 0.280 RESID 51 (W): N 121.220 121.220 121.755 -0.535 RESID 51 (W): HA 4.102 4.102 4.192 -0.090 RESID 51 (W): C 174.989 174.989 178.221 -3.232 RESID 51 (W): CA 59.697 59.697 60.234 -0.537 RESID 51 (W): CB 30.331 30.331 29.739 0.592 RESID 51 (W): H 8.102 8.102 8.149 -0.047 RESID 52 (R): N 117.403 117.403 119.311 -1.908 RESID 52 (R): HA 3.472 3.472 3.559 -0.087 RESID 52 (R): C 177.176 177.176 178.642 -1.466 RESID 52 (R): CA 59.421 59.421 59.958 -0.537 RESID 52 (R): CB 29.386 29.386 29.848 -0.462 RESID 52 (R): H 8.829 8.829 8.493 0.336 RESID 53 (Q): N 116.854 116.854 117.027 -0.173 RESID 53 (Q): HA 3.928 3.928 3.935 -0.007 RESID 53 (Q): C 177.910 177.910 178.391 -0.481 RESID 53 (Q): CA 59.160 59.160 58.779 0.381 RESID 53 (Q): CB 28.214 28.214 28.558 -0.344 RESID 53 (Q): H 8.102 8.102 8.215 -0.113 RESID 54 (E): N 118.214 118.214 120.664 -2.450 RESID 54 (E): HA 4.035 4.035 3.990 0.045 RESID 54 (E): C 177.416 177.416 178.700 -1.284 RESID 54 (E): CA 58.554 58.554 58.784 -0.230 RESID 54 (E): CB 29.089 29.089 29.248 -0.159 RESID 54 (E): H 7.335 7.335 7.893 -0.558 RESID 55 (L): N 117.158 117.158 118.721 -1.563 RESID 55 (L): HA 3.719 3.719 3.906 -0.187 RESID 55 (L): C 179.531 179.531 179.179 0.352 RESID 55 (L): CA 58.197 58.197 57.488 0.709 RESID 55 (L): CB 40.950 40.950 41.618 -0.668 RESID 55 (L): H 7.808 7.808 7.957 -0.149 RESID 56 (K): N 122.361 122.361 121.161 1.200 RESID 56 (K): HA 4.152 4.152 4.164 -0.012 RESID 56 (K): C 180.894 180.894 178.796 2.098 RESID 56 (K): CA 59.120 59.120 59.098 0.022 RESID 56 (K): CB 30.939 30.939 31.577 -0.638 RESID 56 (K): H 9.053 9.053 8.043 1.010 RESID 57 (C): N 119.075 119.075 116.758 2.317 RESID 57 (C): HA 4.272 4.272 4.198 0.074 RESID 57 (C): C 175.341 175.341 175.784 -0.443 RESID 57 (C): CA 62.333 62.333 60.430 1.903 RESID 57 (C): CB 26.138 26.138 27.088 -0.950 RESID 57 (C): H 7.613 7.613 7.513 0.100 RESID 58 (R): N 117.365 117.365 119.929 -2.564 RESID 58 (R): HA 4.284 4.284 4.214 0.070 RESID 58 (R): C 175.407 175.407 175.720 -0.313 RESID 58 (R): CA 56.137 56.137 54.245 1.892 RESID 58 (R): CB 31.128 31.128 28.962 2.166 RESID 58 (R): H 7.015 7.015 7.329 -0.314 RESID 59 (G): N 106.720 106.720 106.462 0.258 RESID 59 (G): C 174.308 174.308 174.450 -0.142 RESID 59 (G): CA 45.858 45.858 45.249 0.609 RESID 59 (G): H 7.709 7.709 7.652 0.057 RESID 60 (H): N 119.631 119.631 119.404 0.227 RESID 60 (H): HA 4.358 4.358 4.851 -0.493 RESID 60 (H): C 173.943 173.943 174.038 -0.095 RESID 60 (H): CA 56.935 56.935 53.770 3.165 RESID 60 (H): CB 31.979 31.979 30.609 1.370 RESID 60 (H): H 7.755 7.755 7.311 0.444 RESID 61 (A): N 124.465 124.465 124.263 0.202 RESID 61 (A): HA 4.401 4.401 4.531 -0.130 RESID 61 (A): C 178.070 178.070 177.666 0.404 RESID 61 (A): CA 51.535 51.535 50.187 1.348 RESID 61 (A): CB 19.539 19.539 20.559 -1.020 RESID 61 (A): H 9.006 9.006 8.619 0.387 RESID 62 (D): N 122.759 122.759 120.465 2.294 RESID 62 (D): HA 4.352 4.352 4.555 -0.203 RESID 62 (D): C 177.766 177.766 177.073 0.693 RESID 62 (D): CA 58.374 58.374 56.662 1.712 RESID 62 (D): CB 40.571 40.571 40.583 -0.012 RESID 62 (D): H 8.821 8.821 8.746 0.075 RESID 63 (A): N 119.694 119.694 121.789 -2.095 RESID 63 (A): HA 4.210 4.210 4.218 -0.008 RESID 63 (A): C 179.880 179.880 179.268 0.612 RESID 63 (A): CA 55.418 55.418 54.232 1.186 RESID 63 (A): CB 18.429 18.429 19.262 -0.832 RESID 63 (A): H 8.954 8.954 7.818 1.136 RESID 64 (D): N 117.916 117.916 120.040 -2.124 RESID 64 (D): HA 4.653 4.653 4.502 0.151 RESID 64 (D): C 176.980 176.980 178.394 -1.414 RESID 64 (D): CA 57.036 57.036 56.499 0.537 RESID 64 (D): CB 41.202 41.202 40.352 0.850 RESID 64 (D): H 7.099 7.099 8.326 -1.227 RESID 65 (I): N 120.397 120.397 120.888 -0.491 RESID 65 (I): HA 3.586 3.586 3.852 -0.266 RESID 65 (I): C 178.703 178.703 176.788 1.915 RESID 65 (I): CA 66.401 66.401 64.006 2.395 RESID 65 (I): CB 38.499 38.499 38.403 0.097 RESID 65 (I): H 8.080 8.080 7.810 0.270 RESID 66 (E): N 117.963 117.963 119.053 -1.090 RESID 66 (E): HA 4.387 4.387 4.182 0.205 RESID 66 (E): C 177.375 177.375 178.693 -1.318 RESID 66 (E): CA 59.366 59.366 59.410 -0.044 RESID 66 (E): CB 30.049 30.049 29.276 0.773 RESID 66 (E): H 8.165 8.165 7.808 0.357 RESID 67 (A): N 120.960 120.960 122.078 -1.118 RESID 67 (A): HA 4.236 4.236 4.233 0.003 RESID 67 (A): C 180.744 180.744 179.933 0.811 RESID 67 (A): CA 55.636 55.636 55.218 0.418 RESID 67 (A): CB 18.831 18.831 18.565 0.266 RESID 67 (A): H 8.077 8.077 8.168 -0.091 RESID 68 (V): N 117.138 117.138 115.429 1.709 RESID 68 (V): HA 3.888 3.888 3.813 0.075 RESID 68 (V): C 175.871 175.871 177.643 -1.772 RESID 68 (V): CA 66.475 66.475 64.728 1.747 RESID 68 (V): CB 32.470 32.470 31.061 1.409 RESID 68 (V): H 8.372 8.372 7.503 0.869 RESID 69 (F): N 118.918 118.918 121.491 -2.573 RESID 69 (F): HA 3.349 3.349 4.079 -0.730 RESID 69 (F): C 176.386 176.386 176.973 -0.587 RESID 69 (F): CA 62.485 62.485 61.965 0.520 RESID 69 (F): CB 40.002 40.002 38.992 1.010 RESID 69 (F): H 7.302 7.302 7.598 -0.296 RESID 70 (A): N 116.542 116.542 118.844 -2.302 RESID 70 (A): HA 4.118 4.118 4.257 -0.139 RESID 70 (A): C 179.117 179.117 178.885 0.232 RESID 70 (A): CA 54.509 54.509 54.257 0.252 RESID 70 (A): CB 18.233 18.233 18.185 0.048 RESID 70 (A): H 8.567 8.567 7.790 0.777 RESID 71 (K): N 116.072 116.072 118.294 -2.222 RESID 71 (K): HA 3.768 3.768 3.923 -0.155 RESID 71 (K): C 176.435 176.435 177.975 -1.540 RESID 71 (K): CA 58.544 58.544 58.941 -0.397 RESID 71 (K): CB 32.317 32.317 32.483 -0.166 RESID 71 (K): H 7.352 7.352 7.714 -0.362 RESID 72 (Y): N 113.508 113.508 115.314 -1.806 RESID 72 (Y): HA 4.243 4.243 4.590 -0.347 RESID 72 (Y): C 174.345 174.345 176.689 -2.344 RESID 72 (Y): CA 59.557 59.557 59.211 0.346 RESID 72 (Y): CB 39.485 39.485 39.700 -0.215 RESID 72 (Y): H 6.797 6.797 7.578 -0.781 RESID 73 (D): N 121.763 121.763 121.878 -0.115 RESID 73 (D): HA 4.600 4.600 4.547 0.053 RESID 73 (D): C 177.003 177.003 177.370 -0.367 RESID 73 (D): CA 52.501 52.501 54.792 -2.291 RESID 73 (D): CB 39.143 39.143 39.512 -0.369 RESID 73 (D): H 7.467 7.467 8.297 -0.830 RESID 74 (V): N 123.097 123.097 121.201 1.896 RESID 74 (V): HA 3.694 3.694 3.892 -0.198 RESID 74 (V): C 177.063 177.063 175.679 1.384 RESID 74 (V): CA 65.443 65.443 63.606 1.837 RESID 74 (V): CB 31.830 31.830 32.009 -0.179 RESID 74 (V): H 7.806 7.806 8.438 -0.632 RESID 75 (D): N 115.890 115.890 119.575 -3.685 RESID 75 (D): HA 4.591 4.591 4.502 0.089 RESID 75 (D): C 177.265 177.265 177.179 0.086 RESID 75 (D): CA 52.888 52.888 55.077 -2.189 RESID 75 (D): CB 39.712 39.712 40.364 -0.652 RESID 75 (D): H 7.994 7.994 8.107 -0.113 RESID 76 (G): N 108.483 108.483 108.471 0.012 RESID 76 (G): C 174.058 174.058 174.931 -0.873 RESID 76 (G): CA 47.482 47.482 46.432 1.050 RESID 76 (G): H 7.494 7.494 7.931 -0.437 RESID 77 (D): N 120.352 120.352 119.247 1.105 RESID 77 (D): HA 4.482 4.482 4.520 -0.038 RESID 77 (D): C 175.620 175.620 176.560 -0.940 RESID 77 (D): CA 53.702 53.702 53.070 0.632 RESID 77 (D): CB 40.157 40.157 40.310 -0.153 RESID 77 (D): H 8.169 8.169 8.143 0.026 RESID 78 (R): N 115.656 115.656 114.829 0.827 RESID 78 (R): HA 3.867 3.867 3.663 0.204 RESID 78 (R): C 174.695 174.695 174.377 0.318 RESID 78 (R): CA 55.788 55.788 57.686 -1.898 RESID 78 (R): CB 25.034 25.034 27.359 -2.325 RESID 78 (R): H 10.455 10.455 8.145 2.310 RESID 79 (V): N 118.797 118.797 115.426 3.371 RESID 79 (V): HA 4.678 4.678 4.400 0.278 RESID 79 (V): C 174.286 174.286 173.795 0.491 RESID 79 (V): CA 61.194 61.194 60.254 0.940 RESID 79 (V): CB 36.221 36.221 35.872 0.349 RESID 79 (V): H 8.031 8.031 8.190 -0.159 RESID 80 (L): N 126.993 126.993 119.939 7.054 RESID 80 (L): HA 5.448 5.448 4.815 0.633 RESID 80 (L): C 176.805 176.805 175.706 1.099 RESID 80 (L): CA 52.343 52.343 53.312 -0.969 RESID 80 (L): CB 42.241 42.241 43.921 -1.680 RESID 80 (L): H 9.281 9.281 8.375 0.906 RESID 81 (D): N 130.050 130.050 121.566 8.484 RESID 81 (D): HA 4.399 4.399 4.895 -0.496 RESID 81 (D): C 174.998 174.998 177.553 -2.555 RESID 81 (D): CA 52.548 52.548 53.665 -1.117 RESID 81 (D): CB 40.266 40.266 42.061 -1.795 RESID 81 (D): H 9.641 9.641 8.079 1.562 RESID 82 (A): N 120.186 120.186 121.743 -1.557 RESID 82 (A): HA 3.877 3.877 3.965 -0.088 RESID 82 (A): C 179.744 179.744 179.078 0.666 RESID 82 (A): CA 56.312 56.312 55.305 1.007 RESID 82 (A): CB 18.493 18.493 19.021 -0.528 RESID 82 (A): H 8.685 8.685 8.729 -0.044 RESID 83 (E): N 119.451 119.451 118.676 0.775 RESID 83 (E): HA 4.057 4.057 3.990 0.067 RESID 83 (E): C 179.015 179.015 178.402 0.613 RESID 83 (E): CA 59.688 59.688 59.453 0.235 RESID 83 (E): CB 29.435 29.435 28.393 1.042 RESID 83 (E): H 8.059 8.059 8.509 -0.450 RESID 84 (E): N 122.603 122.603 118.564 4.039 RESID 84 (E): HA 4.195 4.195 4.032 0.163 RESID 84 (E): C 179.925 179.925 179.239 0.686 RESID 84 (E): CA 59.125 59.125 59.227 -0.102 RESID 84 (E): CB 30.051 30.051 28.770 1.281 RESID 84 (E): H 8.833 8.833 8.591 0.242 RESID 85 (Q): N 116.738 116.738 119.015 -2.277 RESID 85 (Q): HA 3.646 3.646 4.043 -0.397 RESID 85 (Q): C 177.177 177.177 177.788 -0.611 RESID 85 (Q): CA 59.672 59.672 58.441 1.231 RESID 85 (Q): CB 30.205 30.205 28.299 1.905 RESID 85 (Q): H 8.661 8.661 7.747 0.914 RESID 86 (M): N 119.303 119.303 119.377 -0.074 RESID 86 (M): HA 4.121 4.121 4.061 0.060 RESID 86 (M): C 178.198 178.198 177.981 0.217 RESID 86 (M): CA 58.602 58.602 59.113 -0.511 RESID 86 (M): CB 32.195 32.195 32.307 -0.112 RESID 86 (M): H 7.863 7.863 7.750 0.113 RESID 87 (K): N 120.999 120.999 118.862 2.137 RESID 87 (K): HA 4.080 4.080 3.891 0.189 RESID 87 (K): C 178.301 178.301 178.670 -0.369 RESID 87 (K): CA 59.559 59.559 59.323 0.236 RESID 87 (K): CB 32.134 32.134 32.240 -0.106 RESID 87 (K): H 7.971 7.971 7.628 0.343 RESID 88 (M): N 120.163 120.163 119.990 0.173 RESID 88 (M): HA 3.152 3.152 3.551 -0.399 RESID 88 (M): C 176.828 176.828 177.911 -1.083 RESID 88 (M): CA 59.516 59.516 58.861 0.654 RESID 88 (M): CB 33.035 33.035 32.495 0.540 RESID 88 (M): H 7.725 7.725 7.687 0.038 RESID 89 (A): N 120.452 120.452 120.212 0.240 RESID 89 (A): HA 3.816 3.816 3.862 -0.046 RESID 89 (A): C 179.877 179.877 179.386 0.491 RESID 89 (A): CA 55.585 55.585 55.039 0.546 RESID 89 (A): CB 17.914 17.914 18.236 -0.322 RESID 89 (A): H 8.520 8.520 8.136 0.384 RESID 90 (H): N 115.747 115.747 117.597 -1.850 RESID 90 (H): HA 4.399 4.399 4.181 0.218 RESID 90 (H): C 177.237 177.237 177.842 -0.605 RESID 90 (H): CA 58.572 58.572 60.474 -1.901 RESID 90 (H): CB 28.553 28.553 29.415 -0.862 RESID 90 (H): H 8.152 8.152 7.977 0.175 RESID 91 (D): N 122.050 122.050 120.002 2.048 RESID 91 (D): HA 4.505 4.505 4.429 0.076 RESID 91 (D): C 178.749 178.749 178.915 -0.166 RESID 91 (D): CA 57.189 57.189 57.448 -0.259 RESID 91 (D): CB 40.544 40.544 40.512 0.032 RESID 91 (D): H 8.333 8.333 8.112 0.221 RESID 92 (L): N 119.993 119.993 120.288 -0.295 RESID 92 (L): HA 4.008 4.008 4.048 -0.040 RESID 92 (L): C 177.901 177.901 179.168 -1.267 RESID 92 (L): CA 57.871 57.871 57.967 -0.096 RESID 92 (L): CB 41.528 41.528 41.806 -0.278 RESID 92 (L): H 8.593 8.593 7.621 0.972 RESID 93 (E): N 118.549 118.549 118.465 0.084 RESID 93 (E): HA 3.991 3.991 4.016 -0.025 RESID 93 (E): C 178.558 178.558 179.503 -0.945 RESID 93 (E): CA 58.924 58.924 59.316 -0.392 RESID 93 (E): CB 29.191 29.191 29.079 0.112 RESID 93 (E): H 7.818 7.818 7.894 -0.076 RESID 94 (G): N 106.996 106.996 107.820 -0.824 RESID 94 (G): C 175.242 175.242 175.873 -0.631 RESID 94 (G): CA 46.744 46.744 46.429 0.315 RESID 94 (G): H 7.838 7.838 8.069 -0.231 RESID 95 (Q): N 120.723 120.723 122.591 -1.868 RESID 95 (Q): HA 4.228 4.228 4.067 0.161 RESID 95 (Q): C 177.468 177.468 178.145 -0.677 RESID 95 (Q): CA 57.927 57.927 58.829 -0.902 RESID 95 (Q): CB 29.300 29.300 28.629 0.671 RESID 95 (Q): H 8.022 8.022 8.238 -0.216 RESID 96 (K): N 120.649 120.649 118.563 2.086 RESID 96 (K): HA 3.966 3.966 3.983 -0.017 RESID 96 (K): C 177.012 177.012 178.765 -1.753 RESID 96 (K): CA 59.145 59.145 59.625 -0.480 RESID 96 (K): CB 32.530 32.530 32.183 0.347 RESID 96 (K): H 8.360 8.360 7.688 0.672 RESID 97 (S): N 114.589 114.589 115.131 -0.542 RESID 97 (S): HA 4.323 4.323 4.402 -0.079 RESID 97 (S): C 175.141 175.141 176.674 -1.533 RESID 97 (S): CA 60.369 60.369 61.221 -0.852 RESID 97 (S): CB 63.300 63.300 62.945 0.355 RESID 97 (S): H 8.189 8.189 8.031 0.158 RESID 98 (D): N 121.767 121.767 122.507 -0.740 RESID 98 (D): HA 4.552 4.552 4.560 -0.008 RESID 98 (D): C 177.274 177.274 178.802 -1.528 RESID 98 (D): CA 56.143 56.143 57.485 -1.342 RESID 98 (D): CB 40.952 40.952 40.861 0.091 RESID 98 (D): H 8.084 8.084 7.888 0.196 RESID 99 (L): N 120.708 120.708 120.515 0.193 RESID 99 (L): HA 4.172 4.172 4.114 0.058 RESID 99 (L): C 177.628 177.628 178.563 -0.935 RESID 99 (L): CA 57.048 57.048 58.054 -1.006 RESID 99 (L): CB 42.017 42.017 41.875 0.142 RESID 99 (L): H 7.976 7.976 8.021 -0.045 RESID 100 (N): N 117.979 117.979 116.930 1.049 RESID 100 (N): HA 4.597 4.597 4.330 0.267 RESID 100 (N): C 176.322 176.322 176.205 0.117 RESID 100 (N): CA 54.742 54.742 56.197 -1.455 RESID 100 (N): CB 38.248 38.248 38.477 -0.229 RESID 100 (N): H 8.403 8.403 8.118 0.285 RESID 101 (N): N 119.113 119.113 116.551 2.562 RESID 101 (N): HA 4.631 4.631 4.456 0.175 RESID 101 (N): C 175.721 175.721 177.650 -1.929 RESID 101 (N): CA 54.642 54.642 55.915 -1.273 RESID 101 (N): CB 38.481 38.481 38.543 -0.062 RESID 101 (N): H 8.213 8.213 7.786 0.427 RESID 102 (Q): N 120.008 120.008 120.460 -0.452 RESID 102 (Q): HA 4.225 4.225 4.000 0.225 RESID 102 (Q): C 176.870 176.870 177.731 -0.861 RESID 102 (Q): CA 57.481 57.481 58.380 -0.899 RESID 102 (Q): CB 29.399 29.399 28.802 0.597 RESID 102 (Q): H 8.163 8.163 7.591 0.572 RESID 103 (L): N 121.333 121.333 116.787 4.546 RESID 103 (L): HA 4.209 4.209 4.204 0.005 RESID 103 (L): C 177.379 177.379 177.303 0.076 RESID 103 (L): CA 56.212 56.212 55.168 1.044 RESID 103 (L): CB 42.200 42.200 41.621 0.579 RESID 103 (L): H 8.287 8.287 7.949 0.338 RESID 104 (A): N 122.897 122.897 121.262 1.635 RESID 104 (A): HA 4.251 4.251 3.892 0.359 RESID 104 (A): C 177.573 177.573 176.909 0.664 RESID 104 (A): CA 53.281 53.281 54.076 -0.795 RESID 104 (A): CB 18.990 18.990 17.951 1.039 RESID 104 (A): H 7.949 7.949 7.767 0.182 RESID 105 (E): N 117.921 117.921 120.502 -2.581 RESID 105 (E): HA 4.278 4.278 4.317 -0.039 RESID 105 (E): C 175.855 175.855 177.142 -1.287 RESID 105 (E): CA 56.654 56.654 56.126 0.528 RESID 105 (E): CB 30.095 30.095 30.217 -0.122 RESID 105 (E): H 7.961 7.961 8.411 -0.450 RESID 106 (L): N 121.805 121.805 121.656 0.149 RESID 106 (L): HA 4.345 4.345 4.114 0.231 RESID 106 (L): C 176.249 176.249 176.377 -0.128 RESID 106 (L): CA 55.314 55.314 55.849 -0.535 RESID 106 (L): CB 42.585 42.585 41.835 0.750 RESID 106 (L): H 7.919 7.919 8.316 -0.397 N HA C CA CB H RESID 14 (L): -1.445 -0.068 -0.003 -0.025 -0.356 -0.012 RESID 15 (V): 4.536 0.255 ----- -1.240 1.362 0.474 RESID 16 (P): ----- 0.038 -0.416 0.340 -0.348 ----- RESID 17 (R): 3.731 0.239 -0.202 -0.340 0.542 0.040 RESID 18 (G): 1.611 ----- -0.020 0.319 ----- 0.333 RESID 19 (S): 1.320 -0.109 -0.665 1.030 -0.222 -0.089 RESID 20 (H): -2.318 -0.006 -1.764 -1.768 -0.475 -0.289 RESID 21 (M): 3.082 0.194 -1.641 -1.308 0.862 -0.028 RESID 22 (A): 2.764 0.279 -1.653 -1.398 0.785 0.643 RESID 23 (S): 0.662 0.355 -1.226 -2.158 1.788 0.564 RESID 24 (K): 0.396 0.165 -1.767 -0.419 0.463 0.547 RESID 25 (R): 0.415 -0.108 -1.391 0.465 -0.048 0.672 RESID 26 (D): 1.080 0.082 -1.110 -1.117 0.091 0.186 RESID 27 (K): 0.451 0.132 -0.924 -0.062 0.139 0.119 RESID 28 (I): -0.083 -0.059 -0.720 -0.026 0.003 0.361 RESID 29 (A): 0.096 0.486 0.214 -0.498 0.208 0.333 RESID 30 (D): -0.695 -0.122 -0.895 0.557 1.540 0.155 RESID 31 (I): -1.804 -0.029 -0.838 -0.492 -0.717 0.079 RESID 32 (Q): 0.138 -0.090 0.321 0.890 1.132 -0.089 RESID 33 (E): 0.571 0.078 -0.622 0.266 0.199 0.461 RESID 34 (A): 1.215 -0.068 0.380 0.363 0.414 0.562 RESID 35 (L): -1.309 -0.225 -1.363 1.053 -0.109 0.832 RESID 36 (A): -4.416 0.277 -0.748 -1.516 0.674 -0.925 RESID 37 (H): -2.305 0.257 -0.284 0.086 1.550 -0.456 RESID 38 (A): -2.273 -0.084 0.548 2.229 -0.927 0.160 RESID 39 (D): -3.433 0.407 -0.338 -1.935 -0.369 0.490 RESID 40 (A): 10.288 0.276 -1.324 0.040 0.638 -0.170 RESID 41 (N): -3.340 0.198 -0.369 -1.385 -1.230 -0.679 RESID 42 (A): -1.029 -0.101 -1.878 -0.003 -0.120 -0.107 RESID 43 (D): -2.536 0.077 1.251 -0.774 -0.167 -0.139 RESID 44 (Q): 4.363 0.010 0.532 1.222 -1.162 1.396 RESID 45 (H): 0.883 -0.131 -2.089 -0.849 -1.099 0.795 RESID 46 (L): -0.135 0.741 -0.592 -0.530 1.723 0.087 RESID 47 (D): 3.284 0.527 -1.458 0.045 -1.131 0.735 RESID 48 (F): -4.457 -0.784 -1.059 1.085 -0.825 -0.696 RESID 49 (D): -1.000 -0.021 0.008 -0.007 0.523 0.408 RESID 50 (E): 0.352 -0.043 0.469 0.040 0.787 0.280 RESID 51 (W): -0.535 -0.090 -3.232 -0.537 0.592 -0.047 RESID 52 (R): -1.908 -0.087 -1.466 -0.537 -0.462 0.336 RESID 53 (Q): -0.173 -0.007 -0.481 0.381 -0.344 -0.113 RESID 54 (E): -2.450 0.045 -1.284 -0.230 -0.159 -0.558 RESID 55 (L): -1.563 -0.187 0.352 0.709 -0.668 -0.149 RESID 56 (K): 1.200 -0.012 2.098 0.022 -0.638 1.010 RESID 57 (C): 2.317 0.074 -0.443 1.903 -0.950 0.100 RESID 58 (R): -2.564 0.070 -0.313 1.892 2.166 -0.314 RESID 59 (G): 0.258 ----- -0.142 0.609 ----- 0.057 RESID 60 (H): 0.227 -0.493 -0.095 3.165 1.370 0.444 RESID 61 (A): 0.202 -0.130 0.404 1.348 -1.020 0.387 RESID 62 (D): 2.294 -0.203 0.693 1.712 -0.012 0.075 RESID 63 (A): -2.095 -0.008 0.612 1.186 -0.832 1.136 RESID 64 (D): -2.124 0.151 -1.414 0.537 0.850 -1.227 RESID 65 (I): -0.491 -0.266 1.915 2.395 0.097 0.270 RESID 66 (E): -1.090 0.205 -1.318 -0.044 0.773 0.357 RESID 67 (A): -1.118 0.003 0.811 0.418 0.266 -0.091 RESID 68 (V): 1.709 0.075 -1.772 1.747 1.409 0.869 RESID 69 (F): -2.573 -0.730 -0.587 0.520 1.010 -0.296 RESID 70 (A): -2.302 -0.139 0.232 0.252 0.048 0.777 RESID 71 (K): -2.222 -0.155 -1.540 -0.397 -0.166 -0.362 RESID 72 (Y): -1.806 -0.347 -2.344 0.346 -0.215 -0.781 RESID 73 (D): -0.115 0.053 -0.367 -2.291 -0.369 -0.830 RESID 74 (V): 1.896 -0.198 1.384 1.837 -0.179 -0.632 RESID 75 (D): -3.685 0.089 0.086 -2.189 -0.652 -0.113 RESID 76 (G): 0.012 ----- -0.873 1.050 ----- -0.437 RESID 77 (D): 1.105 -0.038 -0.940 0.632 -0.153 0.026 RESID 78 (R): 0.827 0.204 0.318 -1.898 -2.325 2.310 RESID 79 (V): 3.371 0.278 0.491 0.940 0.349 -0.159 RESID 80 (L): 7.054 0.633 1.099 -0.969 -1.680 0.906 RESID 81 (D): 8.484 -0.496 -2.555 -1.117 -1.795 1.562 RESID 82 (A): -1.557 -0.088 0.666 1.007 -0.528 -0.044 RESID 83 (E): 0.775 0.067 0.613 0.235 1.042 -0.450 RESID 84 (E): 4.039 0.163 0.686 -0.102 1.281 0.242 RESID 85 (Q): -2.277 -0.397 -0.611 1.231 1.905 0.914 RESID 86 (M): -0.074 0.060 0.217 -0.511 -0.112 0.113 RESID 87 (K): 2.137 0.189 -0.369 0.236 -0.106 0.343 RESID 88 (M): 0.173 -0.399 -1.083 0.654 0.540 0.038 RESID 89 (A): 0.240 -0.046 0.491 0.546 -0.322 0.384 RESID 90 (H): -1.850 0.218 -0.605 -1.901 -0.862 0.175 RESID 91 (D): 2.048 0.076 -0.166 -0.259 0.032 0.221 RESID 92 (L): -0.295 -0.040 -1.267 -0.096 -0.278 0.972 RESID 93 (E): 0.084 -0.025 -0.945 -0.392 0.112 -0.076 RESID 94 (G): -0.824 ----- -0.631 0.315 ----- -0.231 RESID 95 (Q): -1.868 0.161 -0.677 -0.902 0.671 -0.216 RESID 96 (K): 2.086 -0.017 -1.753 -0.480 0.347 0.672 RESID 97 (S): -0.542 -0.079 -1.533 -0.852 0.355 0.158 RESID 98 (D): -0.740 -0.008 -1.528 -1.342 0.091 0.196 RESID 99 (L): 0.193 0.058 -0.935 -1.006 0.142 -0.045 RESID 100 (N): 1.049 0.267 0.117 -1.455 -0.229 0.285 RESID 101 (N): 2.562 0.175 -1.929 -1.273 -0.062 0.427 RESID 102 (Q): -0.452 0.225 -0.861 -0.899 0.597 0.572 RESID 103 (L): 4.546 0.005 0.076 1.044 0.579 0.338 RESID 104 (A): 1.635 0.359 0.664 -0.795 1.039 0.182 RESID 105 (E): -2.581 -0.039 -1.287 0.528 -0.122 -0.450 RESID 106 (L): 0.149 0.231 -0.128 -0.535 0.750 -0.397 DATA CS_STAT_INFO N RMS: 2.528 ppm Count: 93 Average Difference: -0.222 +/- 2.532 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 97 Average Difference: -0.046 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 1.101 ppm Count: 93 Average Difference: 0.503 +/- 0.985 ppm DATA CS_STAT_INFO CA RMS: 1.092 ppm Count: 94 Average Difference: 0.023 +/- 1.098 ppm DATA CS_STAT_INFO CB RMS: 0.852 ppm Count: 89 Average Difference: -0.104 +/- 0.850 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 93 Average Difference: -0.174 +/- 0.548 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.607 110.607 109.625 0.982 RESID 13 (G): C 173.208 173.208 174.753 -1.545 RESID 13 (G): CA 45.298 45.298 45.444 -0.146 RESID 13 (G): H 8.394 8.394 8.217 0.177 RESID 14 (L): N 121.598 121.598 116.623 4.975 RESID 14 (L): HA 4.348 4.348 3.842 0.506 RESID 14 (L): C 176.527 176.527 176.898 -0.371 RESID 14 (L): CA 55.160 55.160 55.395 -0.235 RESID 14 (L): CB 42.475 42.475 39.806 2.670 RESID 14 (L): H 8.063 8.063 7.769 0.294 RESID 15 (V): N 122.437 122.437 118.867 3.570 RESID 15 (V): HA 4.384 4.384 3.994 0.390 RESID 15 (V): CA 59.846 59.846 67.094 -7.248 RESID 15 (V): CB 32.591 32.591 30.548 2.043 RESID 15 (V): H 8.103 8.103 7.429 0.674 RESID 16 (P): HA 4.395 4.395 4.270 0.125 RESID 16 (P): C 176.519 176.519 177.522 -1.003 RESID 16 (P): CA 63.302 63.302 65.280 -1.978 RESID 16 (P): CB 32.120 32.120 31.255 0.865 RESID 17 (R): N 121.818 121.818 117.763 4.055 RESID 17 (R): HA 4.296 4.296 4.203 0.093 RESID 17 (R): C 176.609 176.609 177.158 -0.549 RESID 17 (R): CA 56.689 56.689 56.672 0.017 RESID 17 (R): CB 30.802 30.802 30.301 0.501 RESID 17 (R): H 8.491 8.491 8.107 0.384 RESID 18 (G): N 109.904 109.904 107.594 2.310 RESID 18 (G): C 173.903 173.903 173.325 0.578 RESID 18 (G): CA 45.649 45.649 44.968 0.681 RESID 18 (G): H 8.526 8.526 7.780 0.746 RESID 19 (S): N 115.606 115.606 112.850 2.756 RESID 19 (S): HA 4.375 4.375 4.324 0.051 RESID 19 (S): C 174.629 174.629 173.475 1.154 RESID 19 (S): CA 59.087 59.087 57.492 1.595 RESID 19 (S): CB 63.703 63.703 65.122 -1.419 RESID 19 (S): H 8.143 8.143 8.038 0.105 RESID 20 (H): N 120.215 120.215 119.661 0.554 RESID 20 (H): HA 4.630 4.630 4.885 -0.255 RESID 20 (H): C 175.272 175.272 175.359 -0.087 RESID 20 (H): CA 56.893 56.893 54.518 2.375 RESID 20 (H): CB 29.460 29.460 28.469 0.991 RESID 20 (H): H 8.291 8.291 7.803 0.488 RESID 21 (M): N 120.799 120.799 125.150 -4.351 RESID 21 (M): HA 4.265 4.265 4.064 0.201 RESID 21 (M): C 175.870 175.870 177.338 -1.468 RESID 21 (M): CA 57.111 57.111 59.053 -1.942 RESID 21 (M): CB 33.032 33.032 32.345 0.687 RESID 21 (M): H 8.246 8.246 8.457 -0.211 RESID 22 (A): N 123.852 123.852 121.871 1.981 RESID 22 (A): HA 4.177 4.177 4.009 0.168 RESID 22 (A): C 177.650 177.650 179.669 -2.019 RESID 22 (A): CA 53.925 53.925 55.396 -1.471 RESID 22 (A): CB 18.800 18.800 17.824 0.976 RESID 22 (A): H 8.336 8.336 8.443 -0.107 RESID 23 (S): N 114.231 114.231 113.373 0.858 RESID 23 (S): HA 4.401 4.401 4.165 0.236 RESID 23 (S): C 175.352 175.352 176.657 -1.305 RESID 23 (S): CA 59.401 59.401 61.236 -1.835 RESID 23 (S): CB 63.755 63.755 62.212 1.543 RESID 23 (S): H 8.204 8.204 8.293 -0.089 RESID 24 (K): N 123.227 123.227 122.083 1.144 RESID 24 (K): HA 4.122 4.122 4.003 0.119 RESID 24 (K): C 177.114 177.114 179.313 -2.199 RESID 24 (K): CA 58.925 58.925 59.353 -0.428 RESID 24 (K): CB 32.610 32.610 32.397 0.213 RESID 24 (K): H 8.230 8.230 7.621 0.609 RESID 25 (R): N 120.391 120.391 117.960 2.431 RESID 25 (R): HA 3.928 3.928 4.154 -0.226 RESID 25 (R): C 177.079 177.079 179.066 -1.987 RESID 25 (R): CA 59.101 59.101 58.730 0.371 RESID 25 (R): CB 29.590 29.590 29.965 -0.375 RESID 25 (R): H 8.292 8.292 8.191 0.101 RESID 26 (D): N 120.402 120.402 119.699 0.703 RESID 26 (D): HA 4.473 4.473 4.535 -0.062 RESID 26 (D): C 177.245 177.245 178.194 -0.949 RESID 26 (D): CA 56.265 56.265 56.471 -0.206 RESID 26 (D): CB 40.426 40.426 40.716 -0.290 RESID 26 (D): H 8.260 8.260 8.360 -0.100 RESID 27 (K): N 121.884 121.884 120.697 1.187 RESID 27 (K): HA 4.176 4.176 4.083 0.093 RESID 27 (K): C 177.769 177.769 178.616 -0.847 RESID 27 (K): CA 59.566 59.566 59.057 0.509 RESID 27 (K): CB 32.658 32.658 32.156 0.502 RESID 27 (K): H 8.075 8.075 7.724 0.351 RESID 28 (I): N 118.906 118.906 119.403 -0.497 RESID 28 (I): HA 3.656 3.656 3.767 -0.111 RESID 28 (I): C 176.981 176.981 176.962 0.019 RESID 28 (I): CA 64.838 64.838 64.159 0.679 RESID 28 (I): CB 37.761 37.761 37.694 0.067 RESID 28 (I): H 8.029 8.029 7.620 0.409 RESID 29 (A): N 122.140 122.140 122.880 -0.740 RESID 29 (A): HA 4.377 4.377 3.934 0.443 RESID 29 (A): C 179.641 179.641 179.141 0.500 RESID 29 (A): CA 54.762 54.762 55.349 -0.587 RESID 29 (A): CB 18.241 18.241 18.162 0.079 RESID 29 (A): H 8.125 8.125 8.397 -0.272 RESID 30 (D): N 118.264 118.264 117.441 0.823 RESID 30 (D): HA 4.416 4.416 4.559 -0.143 RESID 30 (D): C 177.548 177.548 178.073 -0.525 RESID 30 (D): CA 57.411 57.411 56.636 0.774 RESID 30 (D): CB 42.351 42.351 41.088 1.263 RESID 30 (D): H 8.032 8.032 7.713 0.319 RESID 31 (I): N 119.877 119.877 121.144 -1.267 RESID 31 (I): HA 3.492 3.492 3.599 -0.107 RESID 31 (I): C 177.006 177.006 177.657 -0.651 RESID 31 (I): CA 64.957 64.957 64.668 0.288 RESID 31 (I): CB 37.176 37.176 37.855 -0.679 RESID 31 (I): H 8.011 8.011 7.161 0.850 RESID 32 (Q): N 118.920 118.920 119.924 -1.004 RESID 32 (Q): HA 3.877 3.877 3.929 -0.052 RESID 32 (Q): C 178.977 178.977 178.160 0.817 RESID 32 (Q): CA 60.120 60.120 59.880 0.240 RESID 32 (Q): CB 29.352 29.352 28.632 0.720 RESID 32 (Q): H 8.545 8.545 8.732 -0.187 RESID 33 (E): N 120.014 120.014 119.305 0.709 RESID 33 (E): HA 4.065 4.065 4.096 -0.031 RESID 33 (E): C 178.491 178.491 179.139 -0.648 RESID 33 (E): CA 59.283 59.283 59.025 0.258 RESID 33 (E): CB 29.168 29.168 29.233 -0.065 RESID 33 (E): H 8.081 8.081 7.747 0.334 RESID 34 (A): N 123.236 123.236 122.074 1.162 RESID 34 (A): HA 3.930 3.930 4.028 -0.098 RESID 34 (A): C 179.129 179.129 179.023 0.106 RESID 34 (A): CA 55.367 55.367 54.739 0.628 RESID 34 (A): CB 18.810 18.810 18.520 0.290 RESID 34 (A): H 8.319 8.319 7.629 0.690 RESID 35 (L): N 117.635 117.635 119.562 -1.927 RESID 35 (L): HA 4.015 4.015 4.121 -0.106 RESID 35 (L): C 177.772 177.772 178.988 -1.216 RESID 35 (L): CA 58.222 58.222 57.600 0.622 RESID 35 (L): CB 42.139 42.139 42.530 -0.391 RESID 35 (L): H 8.384 8.384 7.585 0.799 RESID 36 (A): N 117.942 117.942 122.648 -4.706 RESID 36 (A): HA 4.234 4.234 3.999 0.235 RESID 36 (A): C 178.195 178.195 179.055 -0.860 RESID 36 (A): CA 53.510 53.510 54.970 -1.460 RESID 36 (A): CB 18.836 18.836 18.507 0.329 RESID 36 (A): H 7.339 7.339 8.161 -0.822 RESID 37 (H): N 114.226 114.226 115.058 -0.832 RESID 37 (H): HA 4.694 4.694 4.558 0.136 RESID 37 (H): C 174.813 174.813 175.177 -0.364 RESID 37 (H): CA 56.789 56.789 56.807 -0.018 RESID 37 (H): CB 30.662 30.662 28.459 2.203 RESID 37 (H): H 7.760 7.760 8.546 -0.786 RESID 38 (A): N 119.065 119.065 122.069 -3.004 RESID 38 (A): HA 4.227 4.227 4.426 -0.199 RESID 38 (A): C 177.277 177.277 177.163 0.114 RESID 38 (A): CA 54.329 54.329 52.363 1.966 RESID 38 (A): CB 19.515 19.515 20.613 -1.098 RESID 38 (A): H 8.088 8.088 8.021 0.067 RESID 39 (D): N 116.841 116.841 120.027 -3.186 RESID 39 (D): HA 4.613 4.613 4.322 0.291 RESID 39 (D): C 176.150 176.150 176.299 -0.149 RESID 39 (D): CA 53.718 53.718 54.434 -0.716 RESID 39 (D): CB 38.660 38.660 38.618 0.042 RESID 39 (D): H 8.227 8.227 7.824 0.403 RESID 40 (A): N 132.040 132.040 123.411 8.629 RESID 40 (A): HA 4.176 4.176 4.163 0.013 RESID 40 (A): C 177.622 177.622 178.608 -0.986 RESID 40 (A): CA 54.476 54.476 53.779 0.697 RESID 40 (A): CB 19.615 19.615 19.068 0.547 RESID 40 (A): H 8.234 8.234 8.437 -0.203 RESID 41 (N): N 112.590 112.590 117.486 -4.896 RESID 41 (N): HA 4.787 4.787 4.687 0.100 RESID 41 (N): C 174.023 174.023 174.621 -0.598 RESID 41 (N): CA 51.556 51.556 52.837 -1.281 RESID 41 (N): CB 36.952 36.952 39.156 -2.204 RESID 41 (N): H 7.773 7.773 8.385 -0.612 RESID 42 (A): N 120.067 120.067 122.103 -2.036 RESID 42 (A): HA 3.995 3.995 4.128 -0.133 RESID 42 (A): C 175.449 175.449 177.194 -1.745 RESID 42 (A): CA 53.334 53.334 52.930 0.404 RESID 42 (A): CB 17.114 17.114 17.085 0.029 RESID 42 (A): H 7.826 7.826 8.096 -0.270 RESID 43 (D): N 116.878 116.878 119.621 -2.743 RESID 43 (D): HA 4.804 4.804 4.575 0.229 RESID 43 (D): C 178.263 178.263 177.488 0.775 RESID 43 (D): CA 52.957 52.957 53.899 -0.942 RESID 43 (D): CB 41.009 41.009 41.000 0.009 RESID 43 (D): H 8.054 8.054 8.262 -0.208 RESID 44 (Q): N 116.908 116.908 113.038 3.870 RESID 44 (Q): HA 3.813 3.813 3.940 -0.127 RESID 44 (Q): C 173.903 173.903 173.845 0.058 RESID 44 (Q): CA 58.407 58.407 57.139 1.268 RESID 44 (Q): CB 25.863 25.863 27.387 -1.524 RESID 44 (Q): H 9.812 9.812 8.404 1.408 RESID 45 (H): N 116.093 116.093 116.191 -0.098 RESID 45 (H): HA 4.691 4.691 4.890 -0.199 RESID 45 (H): C 172.739 172.739 173.965 -1.226 RESID 45 (H): CA 54.059 54.059 54.106 -0.047 RESID 45 (H): CB 30.756 30.756 32.062 -1.306 RESID 45 (H): H 8.297 8.297 7.538 0.759 RESID 46 (L): N 127.499 127.499 129.427 -1.928 RESID 46 (L): HA 5.390 5.390 4.443 0.947 RESID 46 (L): C 175.125 175.125 175.231 -0.106 RESID 46 (L): CA 53.152 53.152 53.134 0.018 RESID 46 (L): CB 42.793 42.793 41.757 1.036 RESID 46 (L): H 8.900 8.900 8.473 0.427 RESID 47 (D): N 126.851 126.851 123.160 3.691 RESID 47 (D): HA 5.139 5.139 4.698 0.441 RESID 47 (D): C 175.732 175.732 177.089 -1.357 RESID 47 (D): CA 54.130 54.130 53.098 1.032 RESID 47 (D): CB 41.943 41.943 41.862 0.081 RESID 47 (D): H 9.149 9.149 8.106 1.043 RESID 48 (F): N 119.637 119.637 121.177 -1.540 RESID 48 (F): HA 3.546 3.546 4.297 -0.751 RESID 48 (F): C 175.740 175.740 176.533 -0.793 RESID 48 (F): CA 62.782 62.782 61.787 0.995 RESID 48 (F): CB 38.672 38.672 39.483 -0.811 RESID 48 (F): H 8.240 8.240 9.127 -0.887 RESID 49 (D): N 117.321 117.321 118.039 -0.718 RESID 49 (D): HA 4.256 4.256 4.133 0.123 RESID 49 (D): C 178.782 178.782 178.602 0.180 RESID 49 (D): CA 58.069 58.069 57.895 0.174 RESID 49 (D): CB 40.422 40.422 39.928 0.494 RESID 49 (D): H 8.548 8.548 8.552 -0.004 RESID 50 (E): N 120.846 120.846 120.745 0.101 RESID 50 (E): HA 4.024 4.024 4.017 0.007 RESID 50 (E): C 179.413 179.413 178.648 0.765 RESID 50 (E): CA 59.225 59.225 59.198 0.027 RESID 50 (E): CB 29.976 29.976 29.446 0.530 RESID 50 (E): H 8.148 8.148 8.813 -0.665 RESID 51 (W): N 121.220 121.220 120.781 0.439 RESID 51 (W): HA 4.102 4.102 4.149 -0.047 RESID 51 (W): C 174.989 174.989 178.074 -3.085 RESID 51 (W): CA 59.697 59.697 59.939 -0.242 RESID 51 (W): CB 30.331 30.331 29.726 0.605 RESID 51 (W): H 8.102 8.102 7.613 0.489 RESID 52 (R): N 117.403 117.403 119.201 -1.798 RESID 52 (R): HA 3.472 3.472 3.445 0.027 RESID 52 (R): C 177.176 177.176 178.455 -1.279 RESID 52 (R): CA 59.421 59.421 60.052 -0.631 RESID 52 (R): CB 29.386 29.386 29.631 -0.245 RESID 52 (R): H 8.829 8.829 8.296 0.533 RESID 53 (Q): N 116.854 116.854 117.425 -0.571 RESID 53 (Q): HA 3.928 3.928 3.949 -0.021 RESID 53 (Q): C 177.910 177.910 178.128 -0.218 RESID 53 (Q): CA 59.160 59.160 58.685 0.475 RESID 53 (Q): CB 28.214 28.214 28.248 -0.034 RESID 53 (Q): H 8.102 8.102 8.198 -0.096 RESID 54 (E): N 118.214 118.214 120.785 -2.571 RESID 54 (E): HA 4.035 4.035 3.914 0.121 RESID 54 (E): C 177.416 177.416 178.518 -1.102 RESID 54 (E): CA 58.554 58.554 58.907 -0.353 RESID 54 (E): CB 29.089 29.089 29.144 -0.055 RESID 54 (E): H 7.335 7.335 7.908 -0.573 RESID 55 (L): N 117.158 117.158 118.672 -1.514 RESID 55 (L): HA 3.719 3.719 3.694 0.025 RESID 55 (L): C 179.531 179.531 178.964 0.567 RESID 55 (L): CA 58.197 58.197 56.342 1.855 RESID 55 (L): CB 40.950 40.950 41.328 -0.377 RESID 55 (L): H 7.808 7.808 7.998 -0.190 RESID 56 (K): N 122.361 122.361 121.592 0.769 RESID 56 (K): HA 4.152 4.152 4.184 -0.032 RESID 56 (K): C 180.894 180.894 178.689 2.205 RESID 56 (K): CA 59.120 59.120 59.299 -0.179 RESID 56 (K): CB 30.939 30.939 31.905 -0.966 RESID 56 (K): H 9.053 9.053 8.094 0.959 RESID 57 (C): N 119.075 119.075 116.197 2.878 RESID 57 (C): HA 4.272 4.272 4.231 0.041 RESID 57 (C): C 175.341 175.341 176.190 -0.849 RESID 57 (C): CA 62.333 62.333 60.322 2.011 RESID 57 (C): CB 26.138 26.138 27.296 -1.158 RESID 57 (C): H 7.613 7.613 7.608 0.005 RESID 58 (R): N 117.365 117.365 119.962 -2.597 RESID 58 (R): HA 4.284 4.284 4.399 -0.115 RESID 58 (R): C 175.407 175.407 175.978 -0.571 RESID 58 (R): CA 56.137 56.137 55.379 0.758 RESID 58 (R): CB 31.128 31.128 30.037 1.091 RESID 58 (R): H 7.015 7.015 7.624 -0.609 RESID 59 (G): N 106.720 106.720 106.280 0.440 RESID 59 (G): C 174.308 174.308 174.906 -0.598 RESID 59 (G): CA 45.858 45.858 45.431 0.428 RESID 59 (G): H 7.709 7.709 8.233 -0.524 RESID 60 (H): N 119.631 119.631 122.197 -2.566 RESID 60 (H): HA 4.358 4.358 4.419 -0.061 RESID 60 (H): C 173.943 173.943 174.432 -0.489 RESID 60 (H): CA 56.935 56.935 56.716 0.219 RESID 60 (H): CB 31.979 31.979 29.472 2.507 RESID 60 (H): H 7.755 7.755 8.147 -0.392 RESID 61 (A): N 124.465 124.465 126.764 -2.299 RESID 61 (A): HA 4.401 4.401 4.491 -0.090 RESID 61 (A): C 178.070 178.070 177.842 0.228 RESID 61 (A): CA 51.535 51.535 50.452 1.083 RESID 61 (A): CB 19.539 19.539 20.330 -0.791 RESID 61 (A): H 9.006 9.006 8.140 0.866 RESID 62 (D): N 122.759 122.759 122.008 0.751 RESID 62 (D): HA 4.352 4.352 4.540 -0.188 RESID 62 (D): C 177.766 177.766 177.594 0.172 RESID 62 (D): CA 58.374 58.374 57.018 1.356 RESID 62 (D): CB 40.571 40.571 40.556 0.014 RESID 62 (D): H 8.821 8.821 8.838 -0.017 RESID 63 (A): N 119.694 119.694 121.471 -1.777 RESID 63 (A): HA 4.210 4.210 4.419 -0.209 RESID 63 (A): C 179.880 179.880 179.724 0.156 RESID 63 (A): CA 55.418 55.418 54.438 0.980 RESID 63 (A): CB 18.429 18.429 18.998 -0.570 RESID 63 (A): H 8.954 8.954 8.058 0.896 RESID 64 (D): N 117.916 117.916 120.546 -2.630 RESID 64 (D): HA 4.653 4.653 4.501 0.152 RESID 64 (D): C 176.980 176.980 178.739 -1.759 RESID 64 (D): CA 57.036 57.036 57.014 0.022 RESID 64 (D): CB 41.202 41.202 40.564 0.638 RESID 64 (D): H 7.099 7.099 7.675 -0.576 RESID 65 (I): N 120.397 120.397 115.882 4.515 RESID 65 (I): HA 3.586 3.586 3.903 -0.317 RESID 65 (I): C 178.703 178.703 177.365 1.338 RESID 65 (I): CA 66.401 66.401 64.780 1.621 RESID 65 (I): CB 38.499 38.499 37.258 1.241 RESID 65 (I): H 8.080 8.080 7.866 0.214 RESID 66 (E): N 117.963 117.963 120.102 -2.139 RESID 66 (E): HA 4.387 4.387 4.272 0.115 RESID 66 (E): C 177.375 177.375 178.667 -1.292 RESID 66 (E): CA 59.366 59.366 59.137 0.229 RESID 66 (E): CB 30.049 30.049 29.135 0.914 RESID 66 (E): H 8.165 8.165 7.873 0.292 RESID 67 (A): N 120.960 120.960 121.784 -0.824 RESID 67 (A): HA 4.236 4.236 4.301 -0.065 RESID 67 (A): C 180.744 180.744 179.531 1.213 RESID 67 (A): CA 55.636 55.636 55.158 0.478 RESID 67 (A): CB 18.831 18.831 18.754 0.077 RESID 67 (A): H 8.077 8.077 7.928 0.149 RESID 68 (V): N 117.138 117.138 118.927 -1.789 RESID 68 (V): HA 3.888 3.888 3.779 0.109 RESID 68 (V): C 175.871 175.871 177.696 -1.825 RESID 68 (V): CA 66.475 66.475 65.037 1.438 RESID 68 (V): CB 32.470 32.470 31.504 0.966 RESID 68 (V): H 8.372 8.372 7.428 0.944 RESID 69 (F): N 118.918 118.918 120.005 -1.087 RESID 69 (F): HA 3.349 3.349 4.011 -0.662 RESID 69 (F): C 176.386 176.386 177.155 -0.769 RESID 69 (F): CA 62.485 62.485 62.228 0.257 RESID 69 (F): CB 40.002 40.002 38.779 1.223 RESID 69 (F): H 7.302 7.302 7.828 -0.526 RESID 70 (A): N 116.542 116.542 118.473 -1.931 RESID 70 (A): HA 4.118 4.118 4.078 0.040 RESID 70 (A): C 179.117 179.117 178.611 0.506 RESID 70 (A): CA 54.509 54.509 54.214 0.295 RESID 70 (A): CB 18.233 18.233 18.192 0.041 RESID 70 (A): H 8.567 8.567 8.050 0.517 RESID 71 (K): N 116.072 116.072 118.103 -2.031 RESID 71 (K): HA 3.768 3.768 3.884 -0.116 RESID 71 (K): C 176.435 176.435 177.655 -1.220 RESID 71 (K): CA 58.544 58.544 58.817 -0.273 RESID 71 (K): CB 32.317 32.317 32.282 0.035 RESID 71 (K): H 7.352 7.352 7.726 -0.374 RESID 72 (Y): N 113.508 113.508 114.411 -0.903 RESID 72 (Y): HA 4.243 4.243 4.551 -0.308 RESID 72 (Y): C 174.345 174.345 176.722 -2.377 RESID 72 (Y): CA 59.557 59.557 58.854 0.703 RESID 72 (Y): CB 39.485 39.485 39.997 -0.512 RESID 72 (Y): H 6.797 6.797 7.427 -0.630 RESID 73 (D): N 121.763 121.763 121.916 -0.153 RESID 73 (D): HA 4.600 4.600 4.579 0.021 RESID 73 (D): C 177.003 177.003 177.274 -0.271 RESID 73 (D): CA 52.501 52.501 54.806 -2.305 RESID 73 (D): CB 39.143 39.143 39.117 0.026 RESID 73 (D): H 7.467 7.467 8.373 -0.906 RESID 74 (V): N 123.097 123.097 121.350 1.747 RESID 74 (V): HA 3.694 3.694 3.823 -0.129 RESID 74 (V): C 177.063 177.063 176.292 0.771 RESID 74 (V): CA 65.443 65.443 64.388 1.055 RESID 74 (V): CB 31.830 31.830 31.975 -0.145 RESID 74 (V): H 7.806 7.806 8.572 -0.766 RESID 75 (D): N 115.890 115.890 118.270 -2.380 RESID 75 (D): HA 4.591 4.591 4.512 0.079 RESID 75 (D): C 177.265 177.265 177.403 -0.138 RESID 75 (D): CA 52.888 52.888 55.096 -2.208 RESID 75 (D): CB 39.712 39.712 40.305 -0.593 RESID 75 (D): H 7.994 7.994 8.123 -0.129 RESID 76 (G): N 108.483 108.483 107.646 0.837 RESID 76 (G): C 174.058 174.058 175.051 -0.993 RESID 76 (G): CA 47.482 47.482 46.604 0.878 RESID 76 (G): H 7.494 7.494 7.718 -0.224 RESID 77 (D): N 120.352 120.352 121.162 -0.810 RESID 77 (D): HA 4.482 4.482 4.459 0.023 RESID 77 (D): C 175.620 175.620 176.649 -1.029 RESID 77 (D): CA 53.702 53.702 53.325 0.377 RESID 77 (D): CB 40.157 40.157 40.679 -0.522 RESID 77 (D): H 8.169 8.169 8.279 -0.110 RESID 78 (R): N 115.656 115.656 116.780 -1.124 RESID 78 (R): HA 3.867 3.867 4.027 -0.160 RESID 78 (R): C 174.695 174.695 174.118 0.577 RESID 78 (R): CA 55.788 55.788 57.385 -1.597 RESID 78 (R): CB 25.034 25.034 28.774 -3.740 RESID 78 (R): H 10.455 10.455 8.212 2.243 RESID 79 (V): N 118.797 118.797 115.086 3.711 RESID 79 (V): HA 4.678 4.678 4.508 0.170 RESID 79 (V): C 174.286 174.286 174.137 0.149 RESID 79 (V): CA 61.194 61.194 60.069 1.125 RESID 79 (V): CB 36.221 36.221 35.501 0.720 RESID 79 (V): H 8.031 8.031 7.483 0.548 RESID 80 (L): N 126.993 126.993 118.608 8.385 RESID 80 (L): HA 5.448 5.448 4.825 0.623 RESID 80 (L): C 176.805 176.805 175.682 1.123 RESID 80 (L): CA 52.343 52.343 53.642 -1.298 RESID 80 (L): CB 42.241 42.241 43.463 -1.222 RESID 80 (L): H 9.281 9.281 8.626 0.655 RESID 81 (D): N 130.050 130.050 122.207 7.843 RESID 81 (D): HA 4.399 4.399 4.801 -0.402 RESID 81 (D): C 174.998 174.998 177.979 -2.981 RESID 81 (D): CA 52.548 52.548 53.673 -1.125 RESID 81 (D): CB 40.266 40.266 42.389 -2.123 RESID 81 (D): H 9.641 9.641 8.507 1.134 RESID 82 (A): N 120.186 120.186 121.943 -1.757 RESID 82 (A): HA 3.877 3.877 4.019 -0.142 RESID 82 (A): C 179.744 179.744 179.643 0.101 RESID 82 (A): CA 56.312 56.312 55.315 0.997 RESID 82 (A): CB 18.493 18.493 18.883 -0.390 RESID 82 (A): H 8.685 8.685 8.593 0.092 RESID 83 (E): N 119.451 119.451 118.508 0.943 RESID 83 (E): HA 4.057 4.057 4.030 0.027 RESID 83 (E): C 179.015 179.015 178.682 0.333 RESID 83 (E): CA 59.688 59.688 59.226 0.462 RESID 83 (E): CB 29.435 29.435 28.923 0.512 RESID 83 (E): H 8.059 8.059 8.740 -0.681 RESID 84 (E): N 122.603 122.603 118.358 4.245 RESID 84 (E): HA 4.195 4.195 3.994 0.201 RESID 84 (E): C 179.925 179.925 179.110 0.815 RESID 84 (E): CA 59.125 59.125 59.019 0.106 RESID 84 (E): CB 30.051 30.051 28.898 1.153 RESID 84 (E): H 8.833 8.833 8.483 0.350 RESID 85 (Q): N 116.738 116.738 119.467 -2.729 RESID 85 (Q): HA 3.646 3.646 4.033 -0.387 RESID 85 (Q): C 177.177 177.177 177.792 -0.615 RESID 85 (Q): CA 59.672 59.672 58.374 1.298 RESID 85 (Q): CB 30.205 30.205 28.068 2.137 RESID 85 (Q): H 8.661 8.661 7.583 1.078 RESID 86 (M): N 119.303 119.303 119.620 -0.317 RESID 86 (M): HA 4.121 4.121 3.867 0.254 RESID 86 (M): C 178.198 178.198 177.737 0.461 RESID 86 (M): CA 58.602 58.602 58.182 0.420 RESID 86 (M): CB 32.195 32.195 32.124 0.070 RESID 86 (M): H 7.863 7.863 7.580 0.283 RESID 87 (K): N 120.999 120.999 118.404 2.595 RESID 87 (K): HA 4.080 4.080 3.829 0.251 RESID 87 (K): C 178.301 178.301 178.530 -0.229 RESID 87 (K): CA 59.559 59.559 59.013 0.546 RESID 87 (K): CB 32.134 32.134 32.180 -0.046 RESID 87 (K): H 7.971 7.971 7.512 0.459 RESID 88 (M): N 120.163 120.163 119.147 1.016 RESID 88 (M): HA 3.152 3.152 3.475 -0.323 RESID 88 (M): C 176.828 176.828 177.778 -0.950 RESID 88 (M): CA 59.516 59.516 58.496 1.020 RESID 88 (M): CB 33.035 33.035 32.290 0.745 RESID 88 (M): H 7.725 7.725 7.621 0.104 RESID 89 (A): N 120.452 120.452 120.675 -0.223 RESID 89 (A): HA 3.816 3.816 3.863 -0.047 RESID 89 (A): C 179.877 179.877 179.709 0.168 RESID 89 (A): CA 55.585 55.585 55.213 0.372 RESID 89 (A): CB 17.914 17.914 18.328 -0.414 RESID 89 (A): H 8.520 8.520 8.232 0.288 RESID 90 (H): N 115.747 115.747 117.085 -1.338 RESID 90 (H): HA 4.399 4.399 4.548 -0.149 RESID 90 (H): C 177.237 177.237 177.785 -0.548 RESID 90 (H): CA 58.572 58.572 57.205 1.367 RESID 90 (H): CB 28.553 28.553 28.894 -0.341 RESID 90 (H): H 8.152 8.152 7.906 0.246 RESID 91 (D): N 122.050 122.050 119.239 2.811 RESID 91 (D): HA 4.505 4.505 4.443 0.062 RESID 91 (D): C 178.749 178.749 178.709 0.040 RESID 91 (D): CA 57.189 57.189 57.148 0.042 RESID 91 (D): CB 40.544 40.544 40.847 -0.303 RESID 91 (D): H 8.333 8.333 7.968 0.365 RESID 92 (L): N 119.993 119.993 118.287 1.706 RESID 92 (L): HA 4.008 4.008 4.124 -0.116 RESID 92 (L): C 177.901 177.901 179.044 -1.143 RESID 92 (L): CA 57.871 57.871 57.594 0.277 RESID 92 (L): CB 41.528 41.528 41.771 -0.243 RESID 92 (L): H 8.593 8.593 7.450 1.143 RESID 93 (E): N 118.549 118.549 119.520 -0.971 RESID 93 (E): HA 3.991 3.991 4.022 -0.031 RESID 93 (E): C 178.558 178.558 179.352 -0.794 RESID 93 (E): CA 58.924 58.924 59.337 -0.412 RESID 93 (E): CB 29.191 29.191 29.176 0.015 RESID 93 (E): H 7.818 7.818 7.617 0.201 RESID 94 (G): N 106.996 106.996 106.643 0.353 RESID 94 (G): C 175.242 175.242 176.139 -0.897 RESID 94 (G): CA 46.744 46.744 46.428 0.316 RESID 94 (G): H 7.838 7.838 7.981 -0.143 RESID 95 (Q): N 120.723 120.723 121.791 -1.068 RESID 95 (Q): HA 4.228 4.228 4.159 0.069 RESID 95 (Q): C 177.468 177.468 178.475 -1.007 RESID 95 (Q): CA 57.927 57.927 58.465 -0.538 RESID 95 (Q): CB 29.300 29.300 28.457 0.843 RESID 95 (Q): H 8.022 8.022 7.749 0.273 RESID 96 (K): N 120.649 120.649 119.663 0.986 RESID 96 (K): HA 3.966 3.966 3.996 -0.030 RESID 96 (K): C 177.012 177.012 178.861 -1.849 RESID 96 (K): CA 59.145 59.145 59.792 -0.647 RESID 96 (K): CB 32.530 32.530 32.309 0.221 RESID 96 (K): H 8.360 8.360 7.971 0.389 RESID 97 (S): N 114.589 114.589 115.153 -0.564 RESID 97 (S): HA 4.323 4.323 4.114 0.209 RESID 97 (S): C 175.141 175.141 176.744 -1.603 RESID 97 (S): CA 60.369 60.369 61.457 -1.088 RESID 97 (S): CB 63.300 63.300 62.910 0.390 RESID 97 (S): H 8.189 8.189 7.848 0.341 RESID 98 (D): N 121.767 121.767 123.178 -1.411 RESID 98 (D): HA 4.552 4.552 4.451 0.101 RESID 98 (D): C 177.274 177.274 178.373 -1.099 RESID 98 (D): CA 56.143 56.143 56.875 -0.732 RESID 98 (D): CB 40.952 40.952 40.524 0.428 RESID 98 (D): H 8.084 8.084 7.788 0.296 RESID 99 (L): N 120.708 120.708 121.709 -1.001 RESID 99 (L): HA 4.172 4.172 4.002 0.170 RESID 99 (L): C 177.628 177.628 178.220 -0.592 RESID 99 (L): CA 57.048 57.048 58.119 -1.071 RESID 99 (L): CB 42.017 42.017 41.910 0.107 RESID 99 (L): H 7.976 7.976 8.000 -0.024 RESID 100 (N): N 117.979 117.979 118.495 -0.516 RESID 100 (N): HA 4.597 4.597 4.516 0.081 RESID 100 (N): C 176.322 176.322 177.364 -1.042 RESID 100 (N): CA 54.742 54.742 55.755 -1.013 RESID 100 (N): CB 38.248 38.248 37.726 0.522 RESID 100 (N): H 8.403 8.403 8.576 -0.173 RESID 101 (N): N 119.113 119.113 118.277 0.836 RESID 101 (N): HA 4.631 4.631 4.577 0.054 RESID 101 (N): C 175.721 175.721 177.339 -1.618 RESID 101 (N): CA 54.642 54.642 55.489 -0.847 RESID 101 (N): CB 38.481 38.481 38.864 -0.383 RESID 101 (N): H 8.213 8.213 7.826 0.387 RESID 102 (Q): N 120.008 120.008 118.155 1.853 RESID 102 (Q): HA 4.225 4.225 4.090 0.135 RESID 102 (Q): C 176.870 176.870 176.550 0.320 RESID 102 (Q): CA 57.481 57.481 58.092 -0.611 RESID 102 (Q): CB 29.399 29.399 29.628 -0.229 RESID 102 (Q): H 8.163 8.163 8.069 0.094 RESID 103 (L): N 121.333 121.333 116.031 5.302 RESID 103 (L): HA 4.209 4.209 4.651 -0.442 RESID 103 (L): C 177.379 177.379 174.961 2.418 RESID 103 (L): CA 56.212 56.212 54.051 2.161 RESID 103 (L): CB 42.200 42.200 44.676 -2.476 RESID 103 (L): H 8.287 8.287 8.303 -0.016 RESID 104 (A): N 122.897 122.897 122.527 0.370 RESID 104 (A): HA 4.251 4.251 4.362 -0.111 RESID 104 (A): C 177.573 177.573 177.362 0.211 RESID 104 (A): CA 53.281 53.281 52.465 0.816 RESID 104 (A): CB 18.990 18.990 19.637 -0.647 RESID 104 (A): H 7.949 7.949 8.325 -0.376 RESID 105 (E): N 117.921 117.921 117.957 -0.036 RESID 105 (E): HA 4.278 4.278 4.145 0.133 RESID 105 (E): C 175.855 175.855 175.006 0.849 RESID 105 (E): CA 56.654 56.654 57.019 -0.365 RESID 105 (E): CB 30.095 30.095 28.843 1.252 RESID 105 (E): H 7.961 7.961 8.395 -0.434 RESID 106 (L): N 121.805 121.805 120.767 1.038 RESID 106 (L): HA 4.345 4.345 4.562 -0.217 RESID 106 (L): C 176.249 176.249 175.941 0.308 RESID 106 (L): CA 55.314 55.314 55.095 0.219 RESID 106 (L): CB 42.585 42.585 42.687 -0.102 RESID 106 (L): H 7.919 7.919 8.085 -0.166 N HA C CA CB H RESID 14 (L): 4.975 0.506 -0.371 -0.235 2.670 0.294 RESID 15 (V): 3.570 0.390 ----- -7.248 2.043 0.674 RESID 16 (P): ----- 0.125 -1.003 -1.978 0.865 ----- RESID 17 (R): 4.055 0.093 -0.549 0.017 0.501 0.384 RESID 18 (G): 2.310 ----- 0.578 0.681 ----- 0.746 RESID 19 (S): 2.756 0.051 1.154 1.595 -1.419 0.105 RESID 20 (H): 0.554 -0.255 -0.087 2.375 0.991 0.488 RESID 21 (M): -4.351 0.201 -1.468 -1.942 0.687 -0.211 RESID 22 (A): 1.981 0.168 -2.019 -1.471 0.976 -0.107 RESID 23 (S): 0.858 0.236 -1.305 -1.835 1.543 -0.089 RESID 24 (K): 1.144 0.119 -2.199 -0.428 0.213 0.609 RESID 25 (R): 2.431 -0.226 -1.987 0.371 -0.375 0.101 RESID 26 (D): 0.703 -0.062 -0.949 -0.206 -0.290 -0.100 RESID 27 (K): 1.187 0.093 -0.847 0.509 0.502 0.351 RESID 28 (I): -0.497 -0.111 0.019 0.679 0.067 0.409 RESID 29 (A): -0.740 0.443 0.500 -0.587 0.079 -0.272 RESID 30 (D): 0.823 -0.143 -0.525 0.774 1.263 0.319 RESID 31 (I): -1.267 -0.107 -0.651 0.288 -0.679 0.850 RESID 32 (Q): -1.004 -0.052 0.817 0.240 0.720 -0.187 RESID 33 (E): 0.709 -0.031 -0.648 0.258 -0.065 0.334 RESID 34 (A): 1.162 -0.098 0.106 0.628 0.290 0.690 RESID 35 (L): -1.927 -0.106 -1.216 0.622 -0.391 0.799 RESID 36 (A): -4.706 0.235 -0.860 -1.460 0.329 -0.822 RESID 37 (H): -0.832 0.136 -0.364 -0.018 2.203 -0.786 RESID 38 (A): -3.004 -0.199 0.114 1.966 -1.098 0.067 RESID 39 (D): -3.186 0.291 -0.149 -0.716 0.042 0.403 RESID 40 (A): 8.629 0.013 -0.986 0.697 0.547 -0.203 RESID 41 (N): -4.896 0.100 -0.598 -1.281 -2.204 -0.612 RESID 42 (A): -2.036 -0.133 -1.745 0.404 0.029 -0.270 RESID 43 (D): -2.743 0.229 0.775 -0.942 0.009 -0.208 RESID 44 (Q): 3.870 -0.127 0.058 1.268 -1.524 1.408 RESID 45 (H): -0.098 -0.199 -1.226 -0.047 -1.306 0.759 RESID 46 (L): -1.928 0.947 -0.106 0.018 1.036 0.427 RESID 47 (D): 3.691 0.441 -1.357 1.032 0.081 1.043 RESID 48 (F): -1.540 -0.751 -0.793 0.995 -0.811 -0.887 RESID 49 (D): -0.718 0.123 0.180 0.174 0.494 -0.004 RESID 50 (E): 0.101 0.007 0.765 0.027 0.530 -0.665 RESID 51 (W): 0.439 -0.047 -3.085 -0.242 0.605 0.489 RESID 52 (R): -1.798 0.027 -1.279 -0.631 -0.245 0.533 RESID 53 (Q): -0.571 -0.021 -0.218 0.475 -0.034 -0.096 RESID 54 (E): -2.571 0.121 -1.102 -0.353 -0.055 -0.573 RESID 55 (L): -1.514 0.025 0.567 1.855 -0.377 -0.190 RESID 56 (K): 0.769 -0.032 2.205 -0.179 -0.966 0.959 RESID 57 (C): 2.878 0.041 -0.849 2.011 -1.158 0.005 RESID 58 (R): -2.597 -0.115 -0.571 0.758 1.091 -0.609 RESID 59 (G): 0.440 ----- -0.598 0.428 ----- -0.524 RESID 60 (H): -2.566 -0.061 -0.489 0.219 2.507 -0.392 RESID 61 (A): -2.299 -0.090 0.228 1.083 -0.791 0.866 RESID 62 (D): 0.751 -0.188 0.172 1.356 0.014 -0.017 RESID 63 (A): -1.777 -0.209 0.156 0.980 -0.570 0.896 RESID 64 (D): -2.630 0.152 -1.759 0.022 0.638 -0.576 RESID 65 (I): 4.515 -0.317 1.338 1.621 1.241 0.214 RESID 66 (E): -2.139 0.115 -1.292 0.229 0.914 0.292 RESID 67 (A): -0.824 -0.065 1.213 0.478 0.077 0.149 RESID 68 (V): -1.789 0.109 -1.825 1.438 0.966 0.944 RESID 69 (F): -1.087 -0.662 -0.769 0.257 1.223 -0.526 RESID 70 (A): -1.931 0.040 0.506 0.295 0.041 0.517 RESID 71 (K): -2.031 -0.116 -1.220 -0.273 0.035 -0.374 RESID 72 (Y): -0.903 -0.308 -2.377 0.703 -0.512 -0.630 RESID 73 (D): -0.153 0.021 -0.271 -2.305 0.026 -0.906 RESID 74 (V): 1.747 -0.129 0.771 1.055 -0.145 -0.766 RESID 75 (D): -2.380 0.079 -0.138 -2.208 -0.593 -0.129 RESID 76 (G): 0.837 ----- -0.993 0.878 ----- -0.224 RESID 77 (D): -0.810 0.023 -1.029 0.377 -0.522 -0.110 RESID 78 (R): -1.124 -0.160 0.577 -1.597 -3.740 2.243 RESID 79 (V): 3.711 0.170 0.149 1.125 0.720 0.548 RESID 80 (L): 8.385 0.623 1.123 -1.298 -1.222 0.655 RESID 81 (D): 7.843 -0.402 -2.981 -1.125 -2.123 1.134 RESID 82 (A): -1.757 -0.142 0.101 0.997 -0.390 0.092 RESID 83 (E): 0.943 0.027 0.333 0.462 0.512 -0.681 RESID 84 (E): 4.245 0.201 0.815 0.106 1.153 0.350 RESID 85 (Q): -2.729 -0.387 -0.615 1.298 2.137 1.078 RESID 86 (M): -0.317 0.254 0.461 0.420 0.070 0.283 RESID 87 (K): 2.595 0.251 -0.229 0.546 -0.046 0.459 RESID 88 (M): 1.016 -0.323 -0.950 1.020 0.745 0.104 RESID 89 (A): -0.223 -0.047 0.168 0.372 -0.414 0.288 RESID 90 (H): -1.338 -0.149 -0.548 1.367 -0.341 0.246 RESID 91 (D): 2.811 0.062 0.040 0.042 -0.303 0.365 RESID 92 (L): 1.706 -0.116 -1.143 0.277 -0.243 1.143 RESID 93 (E): -0.971 -0.031 -0.794 -0.412 0.015 0.201 RESID 94 (G): 0.353 ----- -0.897 0.316 ----- -0.143 RESID 95 (Q): -1.068 0.069 -1.007 -0.538 0.843 0.273 RESID 96 (K): 0.986 -0.030 -1.849 -0.647 0.221 0.389 RESID 97 (S): -0.564 0.209 -1.603 -1.088 0.390 0.341 RESID 98 (D): -1.411 0.101 -1.099 -0.732 0.428 0.296 RESID 99 (L): -1.001 0.170 -0.592 -1.071 0.107 -0.024 RESID 100 (N): -0.516 0.081 -1.042 -1.013 0.522 -0.173 RESID 101 (N): 0.836 0.054 -1.618 -0.847 -0.383 0.387 RESID 102 (Q): 1.853 0.135 0.320 -0.611 -0.229 0.094 RESID 103 (L): 5.302 -0.442 2.418 2.161 -2.476 -0.016 RESID 104 (A): 0.370 -0.111 0.211 0.816 -0.647 -0.376 RESID 105 (E): -0.036 0.133 0.849 -0.365 1.252 -0.434 RESID 106 (L): 1.038 -0.217 0.308 0.219 -0.102 -0.166 DATA CS_STAT_INFO N RMS: 2.612 ppm Count: 93 Average Difference: -0.236 +/- 2.616 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 97 Average Difference: -0.029 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 1.108 ppm Count: 93 Average Difference: 0.455 +/- 1.016 ppm DATA CS_STAT_INFO CA RMS: 1.249 ppm Count: 94 Average Difference: -0.060 +/- 1.254 ppm DATA CS_STAT_INFO CB RMS: 1.033 ppm Count: 89 Average Difference: -0.095 +/- 1.035 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 93 Average Difference: -0.153 +/- 0.563 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.607 110.607 108.257 2.350 RESID 13 (G): C 173.208 173.208 174.532 -1.324 RESID 13 (G): CA 45.298 45.298 45.181 0.117 RESID 13 (G): H 8.394 8.394 9.328 -0.934 RESID 14 (L): N 121.598 121.598 121.081 0.517 RESID 14 (L): HA 4.348 4.348 3.969 0.379 RESID 14 (L): C 176.527 176.527 176.564 -0.037 RESID 14 (L): CA 55.160 55.160 54.806 0.354 RESID 14 (L): CB 42.475 42.475 42.026 0.449 RESID 14 (L): H 8.063 8.063 8.128 -0.065 RESID 15 (V): N 122.437 122.437 117.134 5.303 RESID 15 (V): HA 4.384 4.384 3.903 0.481 RESID 15 (V): CA 59.846 59.846 62.078 -2.232 RESID 15 (V): CB 32.591 32.591 30.293 2.298 RESID 15 (V): H 8.103 8.103 8.319 -0.216 RESID 16 (P): HA 4.395 4.395 4.388 0.007 RESID 16 (P): C 176.519 176.519 176.430 0.089 RESID 16 (P): CA 63.302 63.302 63.166 0.136 RESID 16 (P): CB 32.120 32.120 32.217 -0.097 RESID 17 (R): N 121.818 121.818 119.410 2.408 RESID 17 (R): HA 4.296 4.296 4.072 0.224 RESID 17 (R): C 176.609 176.609 175.547 1.062 RESID 17 (R): CA 56.689 56.689 56.013 0.676 RESID 17 (R): CB 30.802 30.802 29.567 1.235 RESID 17 (R): H 8.491 8.491 8.555 -0.064 RESID 18 (G): N 109.904 109.904 110.664 -0.760 RESID 18 (G): C 173.903 173.903 173.330 0.573 RESID 18 (G): CA 45.649 45.649 45.278 0.371 RESID 18 (G): H 8.526 8.526 8.013 0.513 RESID 19 (S): N 115.606 115.606 113.992 1.614 RESID 19 (S): HA 4.375 4.375 4.003 0.372 RESID 19 (S): C 174.629 174.629 173.431 1.198 RESID 19 (S): CA 59.087 59.087 59.342 -0.255 RESID 19 (S): CB 63.703 63.703 63.312 0.391 RESID 19 (S): H 8.143 8.143 8.372 -0.229 RESID 20 (H): N 120.215 120.215 117.684 2.531 RESID 20 (H): HA 4.630 4.630 4.619 0.011 RESID 20 (H): C 175.272 175.272 177.507 -2.235 RESID 20 (H): CA 56.893 56.893 58.609 -1.716 RESID 20 (H): CB 29.460 29.460 30.104 -0.644 RESID 20 (H): H 8.291 8.291 8.580 -0.289 RESID 21 (M): N 120.799 120.799 119.675 1.124 RESID 21 (M): HA 4.265 4.265 4.326 -0.061 RESID 21 (M): C 175.870 175.870 178.459 -2.589 RESID 21 (M): CA 57.111 57.111 57.691 -0.580 RESID 21 (M): CB 33.032 33.032 31.550 1.482 RESID 21 (M): H 8.246 8.246 8.057 0.189 RESID 22 (A): N 123.852 123.852 121.236 2.616 RESID 22 (A): HA 4.177 4.177 4.060 0.117 RESID 22 (A): C 177.650 177.650 180.070 -2.420 RESID 22 (A): CA 53.925 53.925 55.233 -1.308 RESID 22 (A): CB 18.800 18.800 17.783 1.017 RESID 22 (A): H 8.336 8.336 8.301 0.035 RESID 23 (S): N 114.231 114.231 114.671 -0.440 RESID 23 (S): HA 4.401 4.401 4.255 0.146 RESID 23 (S): C 175.352 175.352 176.475 -1.123 RESID 23 (S): CA 59.401 59.401 61.592 -2.191 RESID 23 (S): CB 63.755 63.755 62.948 0.807 RESID 23 (S): H 8.204 8.204 7.915 0.289 RESID 24 (K): N 123.227 123.227 121.204 2.023 RESID 24 (K): HA 4.122 4.122 3.890 0.232 RESID 24 (K): C 177.114 177.114 178.689 -1.575 RESID 24 (K): CA 58.925 58.925 59.254 -0.329 RESID 24 (K): CB 32.610 32.610 32.365 0.245 RESID 24 (K): H 8.230 8.230 7.649 0.581 RESID 25 (R): N 120.391 120.391 119.030 1.361 RESID 25 (R): HA 3.928 3.928 4.046 -0.118 RESID 25 (R): C 177.079 177.079 178.412 -1.333 RESID 25 (R): CA 59.101 59.101 59.349 -0.248 RESID 25 (R): CB 29.590 29.590 30.116 -0.526 RESID 25 (R): H 8.292 8.292 7.729 0.563 RESID 26 (D): N 120.402 120.402 119.940 0.462 RESID 26 (D): HA 4.473 4.473 4.383 0.090 RESID 26 (D): C 177.245 177.245 178.650 -1.405 RESID 26 (D): CA 56.265 56.265 57.409 -1.144 RESID 26 (D): CB 40.426 40.426 40.182 0.244 RESID 26 (D): H 8.260 8.260 8.240 0.020 RESID 27 (K): N 121.884 121.884 119.834 2.050 RESID 27 (K): HA 4.176 4.176 4.111 0.065 RESID 27 (K): C 177.769 177.769 179.048 -1.279 RESID 27 (K): CA 59.566 59.566 59.677 -0.111 RESID 27 (K): CB 32.658 32.658 32.463 0.195 RESID 27 (K): H 8.075 8.075 7.548 0.527 RESID 28 (I): N 118.906 118.906 119.628 -0.722 RESID 28 (I): HA 3.656 3.656 3.677 -0.021 RESID 28 (I): C 176.981 176.981 177.824 -0.843 RESID 28 (I): CA 64.838 64.838 65.059 -0.221 RESID 28 (I): CB 37.761 37.761 37.594 0.167 RESID 28 (I): H 8.029 8.029 7.418 0.611 RESID 29 (A): N 122.140 122.140 122.896 -0.756 RESID 29 (A): HA 4.377 4.377 3.973 0.404 RESID 29 (A): C 179.641 179.641 179.515 0.126 RESID 29 (A): CA 54.762 54.762 55.112 -0.350 RESID 29 (A): CB 18.241 18.241 18.200 0.041 RESID 29 (A): H 8.125 8.125 7.806 0.319 RESID 30 (D): N 118.264 118.264 118.581 -0.317 RESID 30 (D): HA 4.416 4.416 4.428 -0.012 RESID 30 (D): C 177.548 177.548 178.871 -1.323 RESID 30 (D): CA 57.411 57.411 57.385 0.027 RESID 30 (D): CB 42.351 42.351 40.608 1.743 RESID 30 (D): H 8.032 8.032 8.335 -0.303 RESID 31 (I): N 119.877 119.877 120.737 -0.860 RESID 31 (I): HA 3.492 3.492 3.692 -0.200 RESID 31 (I): C 177.006 177.006 177.706 -0.700 RESID 31 (I): CA 64.957 64.957 64.126 0.831 RESID 31 (I): CB 37.176 37.176 38.103 -0.927 RESID 31 (I): H 8.011 8.011 8.207 -0.196 RESID 32 (Q): N 118.920 118.920 120.226 -1.306 RESID 32 (Q): HA 3.877 3.877 3.834 0.043 RESID 32 (Q): C 178.977 178.977 178.393 0.584 RESID 32 (Q): CA 60.120 60.120 59.887 0.233 RESID 32 (Q): CB 29.352 29.352 28.752 0.600 RESID 32 (Q): H 8.545 8.545 8.685 -0.140 RESID 33 (E): N 120.014 120.014 119.045 0.969 RESID 33 (E): HA 4.065 4.065 4.003 0.062 RESID 33 (E): C 178.491 178.491 178.902 -0.411 RESID 33 (E): CA 59.283 59.283 59.090 0.193 RESID 33 (E): CB 29.168 29.168 29.326 -0.158 RESID 33 (E): H 8.081 8.081 7.663 0.418 RESID 34 (A): N 123.236 123.236 122.404 0.832 RESID 34 (A): HA 3.930 3.930 3.988 -0.058 RESID 34 (A): C 179.129 179.129 179.121 0.008 RESID 34 (A): CA 55.367 55.367 54.950 0.417 RESID 34 (A): CB 18.810 18.810 18.515 0.295 RESID 34 (A): H 8.319 8.319 7.441 0.878 RESID 35 (L): N 117.635 117.635 119.663 -2.028 RESID 35 (L): HA 4.015 4.015 3.996 0.019 RESID 35 (L): C 177.772 177.772 179.243 -1.471 RESID 35 (L): CA 58.222 58.222 57.525 0.697 RESID 35 (L): CB 42.139 42.139 41.808 0.331 RESID 35 (L): H 8.384 8.384 7.595 0.789 RESID 36 (A): N 117.942 117.942 122.035 -4.093 RESID 36 (A): HA 4.234 4.234 3.953 0.281 RESID 36 (A): C 178.195 178.195 178.868 -0.673 RESID 36 (A): CA 53.510 53.510 54.845 -1.335 RESID 36 (A): CB 18.836 18.836 18.203 0.633 RESID 36 (A): H 7.339 7.339 7.844 -0.505 RESID 37 (H): N 114.226 114.226 116.809 -2.583 RESID 37 (H): HA 4.694 4.694 4.485 0.209 RESID 37 (H): C 174.813 174.813 174.709 0.104 RESID 37 (H): CA 56.789 56.789 56.887 -0.098 RESID 37 (H): CB 30.662 30.662 29.489 1.173 RESID 37 (H): H 7.760 7.760 8.324 -0.564 RESID 38 (A): N 119.065 119.065 121.923 -2.858 RESID 38 (A): HA 4.227 4.227 4.294 -0.067 RESID 38 (A): C 177.277 177.277 176.022 1.255 RESID 38 (A): CA 54.329 54.329 52.241 2.088 RESID 38 (A): CB 19.515 19.515 20.887 -1.371 RESID 38 (A): H 8.088 8.088 7.696 0.392 RESID 39 (D): N 116.841 116.841 119.960 -3.119 RESID 39 (D): HA 4.613 4.613 4.356 0.257 RESID 39 (D): C 176.150 176.150 176.666 -0.516 RESID 39 (D): CA 53.718 53.718 55.454 -1.736 RESID 39 (D): CB 38.660 38.660 38.598 0.062 RESID 39 (D): H 8.227 8.227 7.805 0.422 RESID 40 (A): N 132.040 132.040 123.302 8.738 RESID 40 (A): HA 4.176 4.176 3.986 0.190 RESID 40 (A): C 177.622 177.622 179.092 -1.470 RESID 40 (A): CA 54.476 54.476 54.225 0.251 RESID 40 (A): CB 19.615 19.615 18.849 0.765 RESID 40 (A): H 8.234 8.234 8.566 -0.332 RESID 41 (N): N 112.590 112.590 115.349 -2.759 RESID 41 (N): HA 4.787 4.787 4.591 0.196 RESID 41 (N): C 174.023 174.023 174.251 -0.228 RESID 41 (N): CA 51.556 51.556 52.967 -1.411 RESID 41 (N): CB 36.952 36.952 38.263 -1.311 RESID 41 (N): H 7.773 7.773 8.258 -0.485 RESID 42 (A): N 120.067 120.067 119.581 0.486 RESID 42 (A): HA 3.995 3.995 4.050 -0.055 RESID 42 (A): C 175.449 175.449 176.872 -1.423 RESID 42 (A): CA 53.334 53.334 53.142 0.192 RESID 42 (A): CB 17.114 17.114 17.362 -0.248 RESID 42 (A): H 7.826 7.826 8.010 -0.184 RESID 43 (D): N 116.878 116.878 118.749 -1.871 RESID 43 (D): HA 4.804 4.804 4.689 0.115 RESID 43 (D): C 178.263 178.263 176.669 1.594 RESID 43 (D): CA 52.957 52.957 53.533 -0.577 RESID 43 (D): CB 41.009 41.009 41.571 -0.562 RESID 43 (D): H 8.054 8.054 8.435 -0.381 RESID 44 (Q): N 116.908 116.908 114.576 2.332 RESID 44 (Q): HA 3.813 3.813 3.966 -0.153 RESID 44 (Q): C 173.903 173.903 173.993 -0.090 RESID 44 (Q): CA 58.407 58.407 56.938 1.469 RESID 44 (Q): CB 25.863 25.863 27.172 -1.309 RESID 44 (Q): H 9.812 9.812 8.306 1.506 RESID 45 (H): N 116.093 116.093 116.583 -0.490 RESID 45 (H): HA 4.691 4.691 5.051 -0.360 RESID 45 (H): C 172.739 172.739 174.060 -1.321 RESID 45 (H): CA 54.059 54.059 54.324 -0.265 RESID 45 (H): CB 30.756 30.756 31.763 -1.007 RESID 45 (H): H 8.297 8.297 7.528 0.769 RESID 46 (L): N 127.499 127.499 128.409 -0.910 RESID 46 (L): HA 5.390 5.390 4.386 1.004 RESID 46 (L): C 175.125 175.125 174.716 0.409 RESID 46 (L): CA 53.152 53.152 53.926 -0.774 RESID 46 (L): CB 42.793 42.793 43.022 -0.229 RESID 46 (L): H 8.900 8.900 8.125 0.775 RESID 47 (D): N 126.851 126.851 126.060 0.791 RESID 47 (D): HA 5.139 5.139 4.797 0.342 RESID 47 (D): C 175.732 175.732 176.659 -0.927 RESID 47 (D): CA 54.130 54.130 52.493 1.637 RESID 47 (D): CB 41.943 41.943 43.350 -1.407 RESID 47 (D): H 9.149 9.149 7.726 1.423 RESID 48 (F): N 119.637 119.637 126.022 -6.385 RESID 48 (F): HA 3.546 3.546 3.747 -0.201 RESID 48 (F): C 175.740 175.740 176.871 -1.131 RESID 48 (F): CA 62.782 62.782 61.499 1.283 RESID 48 (F): CB 38.672 38.672 39.260 -0.588 RESID 48 (F): H 8.240 8.240 9.172 -0.932 RESID 49 (D): N 117.321 117.321 118.390 -1.069 RESID 49 (D): HA 4.256 4.256 4.140 0.116 RESID 49 (D): C 178.782 178.782 178.273 0.509 RESID 49 (D): CA 58.069 58.069 57.918 0.151 RESID 49 (D): CB 40.422 40.422 40.696 -0.273 RESID 49 (D): H 8.548 8.548 8.157 0.391 RESID 50 (E): N 120.846 120.846 120.355 0.491 RESID 50 (E): HA 4.024 4.024 3.948 0.076 RESID 50 (E): C 179.413 179.413 178.574 0.839 RESID 50 (E): CA 59.225 59.225 59.120 0.105 RESID 50 (E): CB 29.976 29.976 29.683 0.293 RESID 50 (E): H 8.148 8.148 7.737 0.411 RESID 51 (W): N 121.220 121.220 119.852 1.368 RESID 51 (W): HA 4.102 4.102 4.303 -0.201 RESID 51 (W): C 174.989 174.989 177.960 -2.971 RESID 51 (W): CA 59.697 59.697 59.926 -0.229 RESID 51 (W): CB 30.331 30.331 29.345 0.987 RESID 51 (W): H 8.102 8.102 7.689 0.413 RESID 52 (R): N 117.403 117.403 120.386 -2.983 RESID 52 (R): HA 3.472 3.472 3.652 -0.180 RESID 52 (R): C 177.176 177.176 178.312 -1.136 RESID 52 (R): CA 59.421 59.421 59.079 0.342 RESID 52 (R): CB 29.386 29.386 30.413 -1.028 RESID 52 (R): H 8.829 8.829 7.861 0.968 RESID 53 (Q): N 116.854 116.854 117.609 -0.755 RESID 53 (Q): HA 3.928 3.928 3.960 -0.032 RESID 53 (Q): C 177.910 177.910 178.371 -0.461 RESID 53 (Q): CA 59.160 59.160 58.729 0.431 RESID 53 (Q): CB 28.214 28.214 28.678 -0.464 RESID 53 (Q): H 8.102 8.102 8.251 -0.149 RESID 54 (E): N 118.214 118.214 120.006 -1.792 RESID 54 (E): HA 4.035 4.035 3.988 0.047 RESID 54 (E): C 177.416 177.416 177.666 -0.250 RESID 54 (E): CA 58.554 58.554 58.904 -0.350 RESID 54 (E): CB 29.089 29.089 29.257 -0.168 RESID 54 (E): H 7.335 7.335 7.648 -0.313 RESID 55 (L): N 117.158 117.158 117.155 0.003 RESID 55 (L): HA 3.719 3.719 3.928 -0.209 RESID 55 (L): C 179.531 179.531 178.955 0.576 RESID 55 (L): CA 58.197 58.197 56.841 1.356 RESID 55 (L): CB 40.950 40.950 41.586 -0.636 RESID 55 (L): H 7.808 7.808 7.677 0.131 RESID 56 (K): N 122.361 122.361 121.878 0.483 RESID 56 (K): HA 4.152 4.152 4.076 0.076 RESID 56 (K): C 180.894 180.894 178.553 2.341 RESID 56 (K): CA 59.120 59.120 59.483 -0.362 RESID 56 (K): CB 30.939 30.939 32.080 -1.141 RESID 56 (K): H 9.053 9.053 7.547 1.506 RESID 57 (C): N 119.075 119.075 115.383 3.692 RESID 57 (C): HA 4.272 4.272 4.249 0.023 RESID 57 (C): C 175.341 175.341 175.956 -0.615 RESID 57 (C): CA 62.333 62.333 60.865 1.468 RESID 57 (C): CB 26.138 26.138 27.622 -1.484 RESID 57 (C): H 7.613 7.613 7.667 -0.054 RESID 58 (R): N 117.365 117.365 121.325 -3.960 RESID 58 (R): HA 4.284 4.284 4.234 0.050 RESID 58 (R): C 175.407 175.407 176.148 -0.741 RESID 58 (R): CA 56.137 56.137 54.901 1.236 RESID 58 (R): CB 31.128 31.128 29.061 2.067 RESID 58 (R): H 7.015 7.015 7.291 -0.276 RESID 59 (G): N 106.720 106.720 106.647 0.073 RESID 59 (G): C 174.308 174.308 174.697 -0.389 RESID 59 (G): CA 45.858 45.858 45.366 0.492 RESID 59 (G): H 7.709 7.709 7.620 0.089 RESID 60 (H): N 119.631 119.631 119.735 -0.104 RESID 60 (H): HA 4.358 4.358 4.774 -0.416 RESID 60 (H): C 173.943 173.943 174.117 -0.174 RESID 60 (H): CA 56.935 56.935 53.744 3.191 RESID 60 (H): CB 31.979 31.979 30.853 1.126 RESID 60 (H): H 7.755 7.755 7.639 0.116 RESID 61 (A): N 124.465 124.465 123.678 0.787 RESID 61 (A): HA 4.401 4.401 4.388 0.013 RESID 61 (A): C 178.070 178.070 178.050 0.020 RESID 61 (A): CA 51.535 51.535 51.317 0.218 RESID 61 (A): CB 19.539 19.539 20.523 -0.985 RESID 61 (A): H 9.006 9.006 8.396 0.610 RESID 62 (D): N 122.759 122.759 120.632 2.127 RESID 62 (D): HA 4.352 4.352 4.397 -0.045 RESID 62 (D): C 177.766 177.766 177.310 0.456 RESID 62 (D): CA 58.374 58.374 56.658 1.716 RESID 62 (D): CB 40.571 40.571 40.783 -0.212 RESID 62 (D): H 8.821 8.821 8.672 0.149 RESID 63 (A): N 119.694 119.694 122.617 -2.923 RESID 63 (A): HA 4.210 4.210 4.400 -0.190 RESID 63 (A): C 179.880 179.880 179.698 0.182 RESID 63 (A): CA 55.418 55.418 54.206 1.212 RESID 63 (A): CB 18.429 18.429 18.824 -0.395 RESID 63 (A): H 8.954 8.954 7.920 1.034 RESID 64 (D): N 117.916 117.916 119.017 -1.101 RESID 64 (D): HA 4.653 4.653 4.453 0.200 RESID 64 (D): C 176.980 176.980 178.053 -1.073 RESID 64 (D): CA 57.036 57.036 56.868 0.168 RESID 64 (D): CB 41.202 41.202 40.612 0.590 RESID 64 (D): H 7.099 7.099 8.476 -1.377 RESID 65 (I): N 120.397 120.397 119.235 1.162 RESID 65 (I): HA 3.586 3.586 3.925 -0.339 RESID 65 (I): C 178.703 178.703 177.385 1.318 RESID 65 (I): CA 66.401 66.401 63.783 2.618 RESID 65 (I): CB 38.499 38.499 38.289 0.210 RESID 65 (I): H 8.080 8.080 7.587 0.493 RESID 66 (E): N 117.963 117.963 119.530 -1.567 RESID 66 (E): HA 4.387 4.387 4.320 0.067 RESID 66 (E): C 177.375 177.375 178.856 -1.481 RESID 66 (E): CA 59.366 59.366 59.676 -0.310 RESID 66 (E): CB 30.049 30.049 29.299 0.750 RESID 66 (E): H 8.165 8.165 7.967 0.198 RESID 67 (A): N 120.960 120.960 122.803 -1.843 RESID 67 (A): HA 4.236 4.236 4.198 0.038 RESID 67 (A): C 180.744 180.744 179.830 0.914 RESID 67 (A): CA 55.636 55.636 55.157 0.479 RESID 67 (A): CB 18.831 18.831 18.205 0.626 RESID 67 (A): H 8.077 8.077 7.789 0.288 RESID 68 (V): N 117.138 117.138 117.942 -0.804 RESID 68 (V): HA 3.888 3.888 3.830 0.058 RESID 68 (V): C 175.871 175.871 177.445 -1.574 RESID 68 (V): CA 66.475 66.475 65.014 1.461 RESID 68 (V): CB 32.470 32.470 32.098 0.372 RESID 68 (V): H 8.372 8.372 7.632 0.740 RESID 69 (F): N 118.918 118.918 120.121 -1.203 RESID 69 (F): HA 3.349 3.349 4.202 -0.853 RESID 69 (F): C 176.386 176.386 176.959 -0.573 RESID 69 (F): CA 62.485 62.485 61.193 1.292 RESID 69 (F): CB 40.002 40.002 39.214 0.788 RESID 69 (F): H 7.302 7.302 8.116 -0.814 RESID 70 (A): N 116.542 116.542 121.777 -5.235 RESID 70 (A): HA 4.118 4.118 3.868 0.250 RESID 70 (A): C 179.117 179.117 179.658 -0.541 RESID 70 (A): CA 54.509 54.509 55.192 -0.683 RESID 70 (A): CB 18.233 18.233 17.748 0.485 RESID 70 (A): H 8.567 8.567 8.954 -0.387 RESID 71 (K): N 116.072 116.072 117.824 -1.752 RESID 71 (K): HA 3.768 3.768 3.837 -0.069 RESID 71 (K): C 176.435 176.435 177.030 -0.595 RESID 71 (K): CA 58.544 58.544 58.264 0.280 RESID 71 (K): CB 32.317 32.317 32.024 0.293 RESID 71 (K): H 7.352 7.352 7.639 -0.287 RESID 72 (Y): N 113.508 113.508 112.909 0.599 RESID 72 (Y): HA 4.243 4.243 4.410 -0.167 RESID 72 (Y): C 174.345 174.345 175.820 -1.475 RESID 72 (Y): CA 59.557 59.557 57.304 2.252 RESID 72 (Y): CB 39.485 39.485 38.931 0.554 RESID 72 (Y): H 6.797 6.797 7.625 -0.828 RESID 73 (D): N 121.763 121.763 122.009 -0.246 RESID 73 (D): HA 4.600 4.600 4.650 -0.050 RESID 73 (D): C 177.003 177.003 176.100 0.903 RESID 73 (D): CA 52.501 52.501 52.159 0.342 RESID 73 (D): CB 39.143 39.143 39.231 -0.088 RESID 73 (D): H 7.467 7.467 8.041 -0.574 RESID 74 (V): N 123.097 123.097 121.493 1.604 RESID 74 (V): HA 3.694 3.694 3.746 -0.052 RESID 74 (V): C 177.063 177.063 176.731 0.332 RESID 74 (V): CA 65.443 65.443 65.020 0.423 RESID 74 (V): CB 31.830 31.830 32.070 -0.240 RESID 74 (V): H 7.806 7.806 7.404 0.402 RESID 75 (D): N 115.890 115.890 117.821 -1.931 RESID 75 (D): HA 4.591 4.591 4.481 0.110 RESID 75 (D): C 177.265 177.265 176.946 0.319 RESID 75 (D): CA 52.888 52.888 54.351 -1.463 RESID 75 (D): CB 39.712 39.712 40.812 -1.099 RESID 75 (D): H 7.994 7.994 8.288 -0.294 RESID 76 (G): N 108.483 108.483 108.731 -0.248 RESID 76 (G): C 174.058 174.058 175.120 -1.062 RESID 76 (G): CA 47.482 47.482 46.020 1.462 RESID 76 (G): H 7.494 7.494 7.767 -0.273 RESID 77 (D): N 120.352 120.352 119.563 0.789 RESID 77 (D): HA 4.482 4.482 4.485 -0.003 RESID 77 (D): C 175.620 175.620 177.060 -1.440 RESID 77 (D): CA 53.702 53.702 53.891 -0.189 RESID 77 (D): CB 40.157 40.157 40.727 -0.570 RESID 77 (D): H 8.169 8.169 8.145 0.024 RESID 78 (R): N 115.656 115.656 116.353 -0.697 RESID 78 (R): HA 3.867 3.867 4.180 -0.313 RESID 78 (R): C 174.695 174.695 175.070 -0.375 RESID 78 (R): CA 55.788 55.788 57.313 -1.525 RESID 78 (R): CB 25.034 25.034 28.255 -3.221 RESID 78 (R): H 10.455 10.455 8.682 1.773 RESID 79 (V): N 118.797 118.797 117.879 0.918 RESID 79 (V): HA 4.678 4.678 4.430 0.248 RESID 79 (V): C 174.286 174.286 174.813 -0.527 RESID 79 (V): CA 61.194 61.194 61.539 -0.345 RESID 79 (V): CB 36.221 36.221 34.788 1.433 RESID 79 (V): H 8.031 8.031 8.073 -0.042 RESID 80 (L): N 126.993 126.993 128.662 -1.669 RESID 80 (L): HA 5.448 5.448 4.776 0.672 RESID 80 (L): C 176.805 176.805 175.229 1.576 RESID 80 (L): CA 52.343 52.343 53.758 -1.415 RESID 80 (L): CB 42.241 42.241 43.851 -1.610 RESID 80 (L): H 9.281 9.281 8.631 0.650 RESID 81 (D): N 130.050 130.050 123.585 6.465 RESID 81 (D): HA 4.399 4.399 5.161 -0.762 RESID 81 (D): C 174.998 174.998 177.330 -2.332 RESID 81 (D): CA 52.548 52.548 52.395 0.153 RESID 81 (D): CB 40.266 40.266 43.065 -2.799 RESID 81 (D): H 9.641 9.641 8.326 1.315 RESID 82 (A): N 120.186 120.186 122.086 -1.900 RESID 82 (A): HA 3.877 3.877 3.979 -0.102 RESID 82 (A): C 179.744 179.744 179.276 0.468 RESID 82 (A): CA 56.312 56.312 55.086 1.226 RESID 82 (A): CB 18.493 18.493 18.638 -0.145 RESID 82 (A): H 8.685 8.685 8.853 -0.168 RESID 83 (E): N 119.451 119.451 117.446 2.005 RESID 83 (E): HA 4.057 4.057 3.990 0.067 RESID 83 (E): C 179.015 179.015 178.159 0.856 RESID 83 (E): CA 59.688 59.688 59.409 0.279 RESID 83 (E): CB 29.435 29.435 29.187 0.248 RESID 83 (E): H 8.059 8.059 8.284 -0.225 RESID 84 (E): N 122.603 122.603 117.762 4.841 RESID 84 (E): HA 4.195 4.195 4.297 -0.102 RESID 84 (E): C 179.925 179.925 178.646 1.279 RESID 84 (E): CA 59.125 59.125 57.394 1.731 RESID 84 (E): CB 30.051 30.051 29.585 0.466 RESID 84 (E): H 8.833 8.833 7.779 1.054 RESID 85 (Q): N 116.738 116.738 119.996 -3.258 RESID 85 (Q): HA 3.646 3.646 3.876 -0.230 RESID 85 (Q): C 177.177 177.177 177.869 -0.692 RESID 85 (Q): CA 59.672 59.672 59.249 0.423 RESID 85 (Q): CB 30.205 30.205 28.697 1.508 RESID 85 (Q): H 8.661 8.661 8.295 0.366 RESID 86 (M): N 119.303 119.303 116.361 2.942 RESID 86 (M): HA 4.121 4.121 3.842 0.279 RESID 86 (M): C 178.198 178.198 177.653 0.545 RESID 86 (M): CA 58.602 58.602 58.643 -0.041 RESID 86 (M): CB 32.195 32.195 31.750 0.445 RESID 86 (M): H 7.863 7.863 7.459 0.404 RESID 87 (K): N 120.999 120.999 120.210 0.789 RESID 87 (K): HA 4.080 4.080 3.905 0.175 RESID 87 (K): C 178.301 178.301 178.739 -0.438 RESID 87 (K): CA 59.559 59.559 59.212 0.347 RESID 87 (K): CB 32.134 32.134 32.272 -0.138 RESID 87 (K): H 7.971 7.971 7.898 0.073 RESID 88 (M): N 120.163 120.163 118.981 1.182 RESID 88 (M): HA 3.152 3.152 4.165 -1.013 RESID 88 (M): C 176.828 176.828 177.933 -1.105 RESID 88 (M): CA 59.516 59.516 58.027 1.489 RESID 88 (M): CB 33.035 33.035 31.869 1.166 RESID 88 (M): H 7.725 7.725 7.567 0.158 RESID 89 (A): N 120.452 120.452 120.635 -0.183 RESID 89 (A): HA 3.816 3.816 3.871 -0.055 RESID 89 (A): C 179.877 179.877 179.767 0.110 RESID 89 (A): CA 55.585 55.585 55.030 0.555 RESID 89 (A): CB 17.914 17.914 17.928 -0.014 RESID 89 (A): H 8.520 8.520 8.400 0.120 RESID 90 (H): N 115.747 115.747 115.067 0.680 RESID 90 (H): HA 4.399 4.399 4.307 0.092 RESID 90 (H): C 177.237 177.237 177.231 0.006 RESID 90 (H): CA 58.572 58.572 57.787 0.785 RESID 90 (H): CB 28.553 28.553 29.697 -1.144 RESID 90 (H): H 8.152 8.152 8.094 0.058 RESID 91 (D): N 122.050 122.050 121.215 0.835 RESID 91 (D): HA 4.505 4.505 4.456 0.049 RESID 91 (D): C 178.749 178.749 178.270 0.479 RESID 91 (D): CA 57.189 57.189 56.972 0.217 RESID 91 (D): CB 40.544 40.544 40.662 -0.118 RESID 91 (D): H 8.333 8.333 8.025 0.308 RESID 92 (L): N 119.993 119.993 119.841 0.152 RESID 92 (L): HA 4.008 4.008 3.981 0.027 RESID 92 (L): C 177.901 177.901 179.081 -1.180 RESID 92 (L): CA 57.871 57.871 59.065 -1.194 RESID 92 (L): CB 41.528 41.528 41.867 -0.339 RESID 92 (L): H 8.593 8.593 7.945 0.648 RESID 93 (E): N 118.549 118.549 118.851 -0.302 RESID 93 (E): HA 3.991 3.991 4.018 -0.027 RESID 93 (E): C 178.558 178.558 179.093 -0.535 RESID 93 (E): CA 58.924 58.924 59.249 -0.325 RESID 93 (E): CB 29.191 29.191 29.509 -0.318 RESID 93 (E): H 7.818 7.818 7.837 -0.019 RESID 94 (G): N 106.996 106.996 107.648 -0.652 RESID 94 (G): C 175.242 175.242 176.693 -1.451 RESID 94 (G): CA 46.744 46.744 47.284 -0.540 RESID 94 (G): H 7.838 7.838 8.456 -0.618 RESID 95 (Q): N 120.723 120.723 120.895 -0.172 RESID 95 (Q): HA 4.228 4.228 4.277 -0.049 RESID 95 (Q): C 177.468 177.468 178.546 -1.078 RESID 95 (Q): CA 57.927 57.927 58.047 -0.120 RESID 95 (Q): CB 29.300 29.300 28.806 0.494 RESID 95 (Q): H 8.022 8.022 8.451 -0.429 RESID 96 (K): N 120.649 120.649 121.141 -0.492 RESID 96 (K): HA 3.966 3.966 3.949 0.017 RESID 96 (K): C 177.012 177.012 179.087 -2.075 RESID 96 (K): CA 59.145 59.145 59.651 -0.506 RESID 96 (K): CB 32.530 32.530 32.318 0.212 RESID 96 (K): H 8.360 8.360 7.885 0.475 RESID 97 (S): N 114.589 114.589 114.842 -0.253 RESID 97 (S): HA 4.323 4.323 4.183 0.140 RESID 97 (S): C 175.141 175.141 176.893 -1.752 RESID 97 (S): CA 60.369 60.369 62.230 -1.861 RESID 97 (S): CB 63.300 63.300 62.464 0.836 RESID 97 (S): H 8.189 8.189 8.073 0.116 RESID 98 (D): N 121.767 121.767 122.544 -0.777 RESID 98 (D): HA 4.552 4.552 4.427 0.125 RESID 98 (D): C 177.274 177.274 178.722 -1.448 RESID 98 (D): CA 56.143 56.143 57.184 -1.040 RESID 98 (D): CB 40.952 40.952 40.497 0.455 RESID 98 (D): H 8.084 8.084 7.481 0.603 RESID 99 (L): N 120.708 120.708 119.395 1.313 RESID 99 (L): HA 4.172 4.172 4.062 0.110 RESID 99 (L): C 177.628 177.628 178.929 -1.301 RESID 99 (L): CA 57.048 57.048 57.618 -0.570 RESID 99 (L): CB 42.017 42.017 41.030 0.987 RESID 99 (L): H 7.976 7.976 8.255 -0.279 RESID 100 (N): N 117.979 117.979 118.692 -0.713 RESID 100 (N): HA 4.597 4.597 4.312 0.285 RESID 100 (N): C 176.322 176.322 177.031 -0.709 RESID 100 (N): CA 54.742 54.742 56.539 -1.797 RESID 100 (N): CB 38.248 38.248 38.401 -0.153 RESID 100 (N): H 8.403 8.403 8.807 -0.404 RESID 101 (N): N 119.113 119.113 118.345 0.768 RESID 101 (N): HA 4.631 4.631 4.467 0.164 RESID 101 (N): C 175.721 175.721 177.157 -1.436 RESID 101 (N): CA 54.642 54.642 56.044 -1.402 RESID 101 (N): CB 38.481 38.481 38.781 -0.300 RESID 101 (N): H 8.213 8.213 8.178 0.036 RESID 102 (Q): N 120.008 120.008 118.218 1.790 RESID 102 (Q): HA 4.225 4.225 4.056 0.169 RESID 102 (Q): C 176.870 176.870 178.094 -1.224 RESID 102 (Q): CA 57.481 57.481 57.818 -0.337 RESID 102 (Q): CB 29.399 29.399 28.626 0.773 RESID 102 (Q): H 8.163 8.163 7.820 0.343 RESID 103 (L): N 121.333 121.333 119.582 1.751 RESID 103 (L): HA 4.209 4.209 3.992 0.217 RESID 103 (L): C 177.379 177.379 176.744 0.635 RESID 103 (L): CA 56.212 56.212 56.292 -0.080 RESID 103 (L): CB 42.200 42.200 42.658 -0.458 RESID 103 (L): H 8.287 8.287 8.023 0.264 RESID 104 (A): N 122.897 122.897 119.336 3.561 RESID 104 (A): HA 4.251 4.251 4.076 0.175 RESID 104 (A): C 177.573 177.573 176.018 1.555 RESID 104 (A): CA 53.281 53.281 52.053 1.228 RESID 104 (A): CB 18.990 18.990 18.401 0.589 RESID 104 (A): H 7.949 7.949 7.518 0.431 RESID 105 (E): N 117.921 117.921 116.942 0.979 RESID 105 (E): HA 4.278 4.278 4.085 0.193 RESID 105 (E): C 175.855 175.855 175.805 0.050 RESID 105 (E): CA 56.654 56.654 56.878 -0.224 RESID 105 (E): CB 30.095 30.095 28.264 1.831 RESID 105 (E): H 7.961 7.961 8.327 -0.366 RESID 106 (L): N 121.805 121.805 119.993 1.812 RESID 106 (L): HA 4.345 4.345 4.406 -0.061 RESID 106 (L): C 176.249 176.249 177.188 -0.939 RESID 106 (L): CA 55.314 55.314 55.121 0.193 RESID 106 (L): CB 42.585 42.585 42.235 0.350 RESID 106 (L): H 7.919 7.919 8.183 -0.264 N HA C CA CB H RESID 14 (L): 0.517 0.379 -0.037 0.354 0.449 -0.065 RESID 15 (V): 5.303 0.481 ----- -2.232 2.298 -0.216 RESID 16 (P): ----- 0.007 0.089 0.136 -0.097 ----- RESID 17 (R): 2.408 0.224 1.062 0.676 1.235 -0.064 RESID 18 (G): -0.760 ----- 0.573 0.371 ----- 0.513 RESID 19 (S): 1.614 0.372 1.198 -0.255 0.391 -0.229 RESID 20 (H): 2.531 0.011 -2.235 -1.716 -0.644 -0.289 RESID 21 (M): 1.124 -0.061 -2.589 -0.580 1.482 0.189 RESID 22 (A): 2.616 0.117 -2.420 -1.308 1.017 0.035 RESID 23 (S): -0.440 0.146 -1.123 -2.191 0.807 0.289 RESID 24 (K): 2.023 0.232 -1.575 -0.329 0.245 0.581 RESID 25 (R): 1.361 -0.118 -1.333 -0.248 -0.526 0.563 RESID 26 (D): 0.462 0.090 -1.405 -1.144 0.244 0.020 RESID 27 (K): 2.050 0.065 -1.279 -0.111 0.195 0.527 RESID 28 (I): -0.722 -0.021 -0.843 -0.221 0.167 0.611 RESID 29 (A): -0.756 0.404 0.126 -0.350 0.041 0.319 RESID 30 (D): -0.317 -0.012 -1.323 0.027 1.743 -0.303 RESID 31 (I): -0.860 -0.200 -0.700 0.831 -0.927 -0.196 RESID 32 (Q): -1.306 0.043 0.584 0.233 0.600 -0.140 RESID 33 (E): 0.969 0.062 -0.411 0.193 -0.158 0.418 RESID 34 (A): 0.832 -0.058 0.008 0.417 0.295 0.878 RESID 35 (L): -2.028 0.019 -1.471 0.697 0.331 0.789 RESID 36 (A): -4.093 0.281 -0.673 -1.335 0.633 -0.505 RESID 37 (H): -2.583 0.209 0.104 -0.098 1.173 -0.564 RESID 38 (A): -2.858 -0.067 1.255 2.088 -1.371 0.392 RESID 39 (D): -3.119 0.257 -0.516 -1.736 0.062 0.422 RESID 40 (A): 8.738 0.190 -1.470 0.251 0.765 -0.332 RESID 41 (N): -2.759 0.196 -0.228 -1.411 -1.311 -0.485 RESID 42 (A): 0.486 -0.055 -1.423 0.192 -0.248 -0.184 RESID 43 (D): -1.871 0.115 1.594 -0.577 -0.562 -0.381 RESID 44 (Q): 2.332 -0.153 -0.090 1.469 -1.309 1.506 RESID 45 (H): -0.490 -0.360 -1.321 -0.265 -1.007 0.769 RESID 46 (L): -0.910 1.004 0.409 -0.774 -0.229 0.775 RESID 47 (D): 0.791 0.342 -0.927 1.637 -1.407 1.423 RESID 48 (F): -6.385 -0.201 -1.131 1.283 -0.588 -0.932 RESID 49 (D): -1.069 0.116 0.509 0.151 -0.273 0.391 RESID 50 (E): 0.491 0.076 0.839 0.105 0.293 0.411 RESID 51 (W): 1.368 -0.201 -2.971 -0.229 0.987 0.413 RESID 52 (R): -2.983 -0.180 -1.136 0.342 -1.028 0.968 RESID 53 (Q): -0.755 -0.032 -0.461 0.431 -0.464 -0.149 RESID 54 (E): -1.792 0.047 -0.250 -0.350 -0.168 -0.313 RESID 55 (L): 0.003 -0.209 0.576 1.356 -0.636 0.131 RESID 56 (K): 0.483 0.076 2.341 -0.362 -1.141 1.506 RESID 57 (C): 3.692 0.023 -0.615 1.468 -1.484 -0.054 RESID 58 (R): -3.960 0.050 -0.741 1.236 2.067 -0.276 RESID 59 (G): 0.073 ----- -0.389 0.492 ----- 0.089 RESID 60 (H): -0.104 -0.416 -0.174 3.191 1.126 0.116 RESID 61 (A): 0.787 0.013 0.020 0.218 -0.985 0.610 RESID 62 (D): 2.127 -0.045 0.456 1.716 -0.212 0.149 RESID 63 (A): -2.923 -0.190 0.182 1.212 -0.395 1.034 RESID 64 (D): -1.101 0.200 -1.073 0.168 0.590 -1.377 RESID 65 (I): 1.162 -0.339 1.318 2.618 0.210 0.493 RESID 66 (E): -1.567 0.067 -1.481 -0.310 0.750 0.198 RESID 67 (A): -1.843 0.038 0.914 0.479 0.626 0.288 RESID 68 (V): -0.804 0.058 -1.574 1.461 0.372 0.740 RESID 69 (F): -1.203 -0.853 -0.573 1.292 0.788 -0.814 RESID 70 (A): -5.235 0.250 -0.541 -0.683 0.485 -0.387 RESID 71 (K): -1.752 -0.069 -0.595 0.280 0.293 -0.287 RESID 72 (Y): 0.599 -0.167 -1.475 2.252 0.554 -0.828 RESID 73 (D): -0.246 -0.050 0.903 0.342 -0.088 -0.574 RESID 74 (V): 1.604 -0.052 0.332 0.423 -0.240 0.402 RESID 75 (D): -1.931 0.110 0.319 -1.463 -1.099 -0.294 RESID 76 (G): -0.248 ----- -1.062 1.462 ----- -0.273 RESID 77 (D): 0.789 -0.003 -1.440 -0.189 -0.570 0.024 RESID 78 (R): -0.697 -0.313 -0.375 -1.525 -3.221 1.773 RESID 79 (V): 0.918 0.248 -0.527 -0.345 1.433 -0.042 RESID 80 (L): -1.669 0.672 1.576 -1.415 -1.610 0.650 RESID 81 (D): 6.465 -0.762 -2.332 0.153 -2.799 1.315 RESID 82 (A): -1.900 -0.102 0.468 1.226 -0.145 -0.168 RESID 83 (E): 2.005 0.067 0.856 0.279 0.248 -0.225 RESID 84 (E): 4.841 -0.102 1.279 1.731 0.466 1.054 RESID 85 (Q): -3.258 -0.230 -0.692 0.423 1.508 0.366 RESID 86 (M): 2.942 0.279 0.545 -0.041 0.445 0.404 RESID 87 (K): 0.789 0.175 -0.438 0.347 -0.138 0.073 RESID 88 (M): 1.182 -1.013 -1.105 1.489 1.166 0.158 RESID 89 (A): -0.183 -0.055 0.110 0.555 -0.014 0.120 RESID 90 (H): 0.680 0.092 0.006 0.785 -1.144 0.058 RESID 91 (D): 0.835 0.049 0.479 0.217 -0.118 0.308 RESID 92 (L): 0.152 0.027 -1.180 -1.194 -0.339 0.648 RESID 93 (E): -0.302 -0.027 -0.535 -0.325 -0.318 -0.019 RESID 94 (G): -0.652 ----- -1.451 -0.540 ----- -0.618 RESID 95 (Q): -0.172 -0.049 -1.078 -0.120 0.494 -0.429 RESID 96 (K): -0.492 0.017 -2.075 -0.506 0.212 0.475 RESID 97 (S): -0.253 0.140 -1.752 -1.861 0.836 0.116 RESID 98 (D): -0.777 0.125 -1.448 -1.040 0.455 0.603 RESID 99 (L): 1.313 0.110 -1.301 -0.570 0.987 -0.279 RESID 100 (N): -0.713 0.285 -0.709 -1.797 -0.153 -0.404 RESID 101 (N): 0.768 0.164 -1.436 -1.402 -0.300 0.036 RESID 102 (Q): 1.790 0.169 -1.224 -0.337 0.773 0.343 RESID 103 (L): 1.751 0.217 0.635 -0.080 -0.458 0.264 RESID 104 (A): 3.561 0.175 1.555 1.228 0.589 0.431 RESID 105 (E): 0.979 0.193 0.050 -0.224 1.831 -0.366 RESID 106 (L): 1.812 -0.061 -0.939 0.193 0.350 -0.264 DATA CS_STAT_INFO N RMS: 2.293 ppm Count: 93 Average Difference: -0.125 +/- 2.302 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 97 Average Difference: -0.037 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 1.144 ppm Count: 93 Average Difference: 0.449 +/- 1.058 ppm DATA CS_STAT_INFO CA RMS: 1.063 ppm Count: 94 Average Difference: -0.090 +/- 1.064 ppm DATA CS_STAT_INFO CB RMS: 0.952 ppm Count: 89 Average Difference: -0.058 +/- 0.956 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 93 Average Difference: -0.150 +/- 0.572 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 13 (G): N 110.607 110.607 108.037 2.570 RESID 13 (G): C 173.208 173.208 173.394 -0.186 RESID 13 (G): CA 45.298 45.298 44.336 0.962 RESID 13 (G): H 8.394 8.394 8.675 -0.281 RESID 14 (L): N 121.598 121.598 122.400 -0.802 RESID 14 (L): HA 4.348 4.348 4.513 -0.165 RESID 14 (L): C 176.527 176.527 176.794 -0.267 RESID 14 (L): CA 55.160 55.160 54.436 0.724 RESID 14 (L): CB 42.475 42.475 42.232 0.243 RESID 14 (L): H 8.063 8.063 8.232 -0.169 RESID 15 (V): N 122.437 122.437 120.471 1.966 RESID 15 (V): HA 4.384 4.384 4.035 0.349 RESID 15 (V): CA 59.846 59.846 64.557 -4.711 RESID 15 (V): CB 32.591 32.591 29.992 2.599 RESID 15 (V): H 8.103 8.103 7.884 0.219 RESID 16 (P): HA 4.395 4.395 4.743 -0.348 RESID 16 (P): C 176.519 176.519 176.405 0.114 RESID 16 (P): CA 63.302 63.302 63.070 0.232 RESID 16 (P): CB 32.120 32.120 30.438 1.682 RESID 17 (R): N 121.818 121.818 123.809 -1.991 RESID 17 (R): HA 4.296 4.296 4.520 -0.224 RESID 17 (R): C 176.609 176.609 177.035 -0.426 RESID 17 (R): CA 56.689 56.689 55.973 0.716 RESID 17 (R): CB 30.802 30.802 31.131 -0.329 RESID 17 (R): H 8.491 8.491 8.251 0.240 RESID 18 (G): N 109.904 109.904 109.984 -0.080 RESID 18 (G): C 173.903 173.903 174.506 -0.603 RESID 18 (G): CA 45.649 45.649 45.599 0.050 RESID 18 (G): H 8.526 8.526 8.571 -0.045 RESID 19 (S): N 115.606 115.606 115.927 -0.321 RESID 19 (S): HA 4.375 4.375 4.555 -0.180 RESID 19 (S): C 174.629 174.629 173.991 0.638 RESID 19 (S): CA 59.087 59.087 58.624 0.463 RESID 19 (S): CB 63.703 63.703 63.355 0.348 RESID 19 (S): H 8.143 8.143 8.684 -0.541 RESID 20 (H): N 120.215 120.215 117.470 2.745 RESID 20 (H): HA 4.630 4.630 4.899 -0.269 RESID 20 (H): C 175.272 175.272 174.668 0.604 RESID 20 (H): CA 56.893 56.893 55.884 1.009 RESID 20 (H): CB 29.460 29.460 28.431 1.029 RESID 20 (H): H 8.291 8.291 7.971 0.320 RESID 21 (M): N 120.799 120.799 120.869 -0.070 RESID 21 (M): HA 4.265 4.265 3.988 0.277 RESID 21 (M): C 175.870 175.870 176.446 -0.576 RESID 21 (M): CA 57.111 57.111 58.458 -1.347 RESID 21 (M): CB 33.032 33.032 32.267 0.765 RESID 21 (M): H 8.246 8.246 8.016 0.230 RESID 22 (A): N 123.852 123.852 121.359 2.493 RESID 22 (A): HA 4.177 4.177 4.011 0.166 RESID 22 (A): C 177.650 177.650 179.704 -2.054 RESID 22 (A): CA 53.925 53.925 55.011 -1.086 RESID 22 (A): CB 18.800 18.800 17.799 1.001 RESID 22 (A): H 8.336 8.336 8.438 -0.102 RESID 23 (S): N 114.231 114.231 114.323 -0.092 RESID 23 (S): HA 4.401 4.401 4.106 0.295 RESID 23 (S): C 175.352 175.352 176.475 -1.123 RESID 23 (S): CA 59.401 59.401 61.910 -2.509 RESID 23 (S): CB 63.755 63.755 62.946 0.809 RESID 23 (S): H 8.204 8.204 7.998 0.206 RESID 24 (K): N 123.227 123.227 121.334 1.893 RESID 24 (K): HA 4.122 4.122 4.079 0.043 RESID 24 (K): C 177.114 177.114 179.601 -2.487 RESID 24 (K): CA 58.925 58.925 59.194 -0.270 RESID 24 (K): CB 32.610 32.610 32.528 0.082 RESID 24 (K): H 8.230 8.230 8.138 0.092 RESID 25 (R): N 120.391 120.391 117.874 2.517 RESID 25 (R): HA 3.928 3.928 4.202 -0.274 RESID 25 (R): C 177.079 177.079 178.604 -1.525 RESID 25 (R): CA 59.101 59.101 58.101 1.000 RESID 25 (R): CB 29.590 29.590 29.611 -0.021 RESID 25 (R): H 8.292 8.292 8.201 0.091 RESID 26 (D): N 120.402 120.402 120.024 0.378 RESID 26 (D): HA 4.473 4.473 4.492 -0.019 RESID 26 (D): C 177.245 177.245 177.798 -0.553 RESID 26 (D): CA 56.265 56.265 56.768 -0.503 RESID 26 (D): CB 40.426 40.426 40.686 -0.260 RESID 26 (D): H 8.260 8.260 8.024 0.236 RESID 27 (K): N 121.884 121.884 119.427 2.457 RESID 27 (K): HA 4.176 4.176 4.065 0.111 RESID 27 (K): C 177.769 177.769 178.437 -0.668 RESID 27 (K): CA 59.566 59.566 58.717 0.849 RESID 27 (K): CB 32.658 32.658 32.062 0.596 RESID 27 (K): H 8.075 8.075 7.479 0.596 RESID 28 (I): N 118.906 118.906 119.321 -0.415 RESID 28 (I): HA 3.656 3.656 3.799 -0.143 RESID 28 (I): C 176.981 176.981 177.901 -0.920 RESID 28 (I): CA 64.838 64.838 63.865 0.973 RESID 28 (I): CB 37.761 37.761 36.336 1.425 RESID 28 (I): H 8.029 8.029 7.787 0.242 RESID 29 (A): N 122.140 122.140 121.969 0.171 RESID 29 (A): HA 4.377 4.377 4.011 0.366 RESID 29 (A): C 179.641 179.641 179.621 0.020 RESID 29 (A): CA 54.762 54.762 55.239 -0.477 RESID 29 (A): CB 18.241 18.241 18.257 -0.016 RESID 29 (A): H 8.125 8.125 7.856 0.269 RESID 30 (D): N 118.264 118.264 118.809 -0.545 RESID 30 (D): HA 4.416 4.416 4.594 -0.178 RESID 30 (D): C 177.548 177.548 178.361 -0.813 RESID 30 (D): CA 57.411 57.411 56.779 0.632 RESID 30 (D): CB 42.351 42.351 41.106 1.245 RESID 30 (D): H 8.032 8.032 7.654 0.378 RESID 31 (I): N 119.877 119.877 121.492 -1.615 RESID 31 (I): HA 3.492 3.492 3.653 -0.161 RESID 31 (I): C 177.006 177.006 177.469 -0.463 RESID 31 (I): CA 64.957 64.957 65.018 -0.061 RESID 31 (I): CB 37.176 37.176 38.102 -0.926 RESID 31 (I): H 8.011 8.011 8.353 -0.342 RESID 32 (Q): N 118.920 118.920 120.012 -1.092 RESID 32 (Q): HA 3.877 3.877 3.913 -0.036 RESID 32 (Q): C 178.977 178.977 178.055 0.922 RESID 32 (Q): CA 60.120 60.120 59.982 0.138 RESID 32 (Q): CB 29.352 29.352 28.579 0.773 RESID 32 (Q): H 8.545 8.545 8.847 -0.302 RESID 33 (E): N 120.014 120.014 119.230 0.784 RESID 33 (E): HA 4.065 4.065 4.016 0.049 RESID 33 (E): C 178.491 178.491 178.964 -0.473 RESID 33 (E): CA 59.283 59.283 58.909 0.374 RESID 33 (E): CB 29.168 29.168 29.299 -0.131 RESID 33 (E): H 8.081 8.081 7.776 0.305 RESID 34 (A): N 123.236 123.236 122.221 1.015 RESID 34 (A): HA 3.930 3.930 4.031 -0.101 RESID 34 (A): C 179.129 179.129 178.984 0.145 RESID 34 (A): CA 55.367 55.367 54.891 0.476 RESID 34 (A): CB 18.810 18.810 18.631 0.179 RESID 34 (A): H 8.319 8.319 7.570 0.749 RESID 35 (L): N 117.635 117.635 118.868 -1.233 RESID 35 (L): HA 4.015 4.015 4.385 -0.370 RESID 35 (L): C 177.772 177.772 179.173 -1.401 RESID 35 (L): CA 58.222 58.222 57.195 1.027 RESID 35 (L): CB 42.139 42.139 42.186 -0.047 RESID 35 (L): H 8.384 8.384 7.617 0.767 RESID 36 (A): N 117.942 117.942 121.409 -3.467 RESID 36 (A): HA 4.234 4.234 3.975 0.259 RESID 36 (A): C 178.195 178.195 179.801 -1.606 RESID 36 (A): CA 53.510 53.510 54.950 -1.440 RESID 36 (A): CB 18.836 18.836 18.156 0.680 RESID 36 (A): H 7.339 7.339 7.982 -0.643 RESID 37 (H): N 114.226 114.226 116.578 -2.352 RESID 37 (H): HA 4.694 4.694 4.448 0.246 RESID 37 (H): C 174.813 174.813 174.398 0.415 RESID 37 (H): CA 56.789 56.789 56.695 0.094 RESID 37 (H): CB 30.662 30.662 28.983 1.679 RESID 37 (H): H 7.760 7.760 8.497 -0.737 RESID 38 (A): N 119.065 119.065 121.783 -2.718 RESID 38 (A): HA 4.227 4.227 4.352 -0.125 RESID 38 (A): C 177.277 177.277 176.537 0.740 RESID 38 (A): CA 54.329 54.329 51.922 2.406 RESID 38 (A): CB 19.515 19.515 20.697 -1.182 RESID 38 (A): H 8.088 8.088 7.848 0.240 RESID 39 (D): N 116.841 116.841 120.041 -3.200 RESID 39 (D): HA 4.613 4.613 4.217 0.396 RESID 39 (D): C 176.150 176.150 176.802 -0.652 RESID 39 (D): CA 53.718 53.718 55.569 -1.851 RESID 39 (D): CB 38.660 38.660 38.603 0.057 RESID 39 (D): H 8.227 8.227 7.770 0.457 RESID 40 (A): N 132.040 132.040 122.282 9.758 RESID 40 (A): HA 4.176 4.176 3.930 0.246 RESID 40 (A): C 177.622 177.622 178.926 -1.304 RESID 40 (A): CA 54.476 54.476 54.599 -0.123 RESID 40 (A): CB 19.615 19.615 18.898 0.717 RESID 40 (A): H 8.234 8.234 8.564 -0.330 RESID 41 (N): N 112.590 112.590 115.480 -2.890 RESID 41 (N): HA 4.787 4.787 4.593 0.194 RESID 41 (N): C 174.023 174.023 174.484 -0.461 RESID 41 (N): CA 51.556 51.556 53.015 -1.459 RESID 41 (N): CB 36.952 36.952 38.185 -1.233 RESID 41 (N): H 7.773 7.773 8.332 -0.559 RESID 42 (A): N 120.067 120.067 121.147 -1.080 RESID 42 (A): HA 3.995 3.995 4.107 -0.112 RESID 42 (A): C 175.449 175.449 177.252 -1.803 RESID 42 (A): CA 53.334 53.334 53.355 -0.021 RESID 42 (A): CB 17.114 17.114 17.133 -0.019 RESID 42 (A): H 7.826 7.826 8.001 -0.174 RESID 43 (D): N 116.878 116.878 119.003 -2.125 RESID 43 (D): HA 4.804 4.804 4.632 0.172 RESID 43 (D): C 178.263 178.263 177.131 1.132 RESID 43 (D): CA 52.957 52.957 53.965 -1.008 RESID 43 (D): CB 41.009 41.009 41.550 -0.541 RESID 43 (D): H 8.054 8.054 8.451 -0.397 RESID 44 (Q): N 116.908 116.908 116.187 0.721 RESID 44 (Q): HA 3.813 3.813 3.994 -0.181 RESID 44 (Q): C 173.903 173.903 173.323 0.580 RESID 44 (Q): CA 58.407 58.407 56.829 1.578 RESID 44 (Q): CB 25.863 25.863 27.496 -1.633 RESID 44 (Q): H 9.812 9.812 8.535 1.277 RESID 45 (H): N 116.093 116.093 113.957 2.136 RESID 45 (H): HA 4.691 4.691 4.688 0.003 RESID 45 (H): C 172.739 172.739 174.669 -1.930 RESID 45 (H): CA 54.059 54.059 54.293 -0.234 RESID 45 (H): CB 30.756 30.756 31.584 -0.828 RESID 45 (H): H 8.297 8.297 7.573 0.724 RESID 46 (L): N 127.499 127.499 125.433 2.066 RESID 46 (L): HA 5.390 5.390 4.638 0.752 RESID 46 (L): C 175.125 175.125 175.375 -0.250 RESID 46 (L): CA 53.152 53.152 53.501 -0.349 RESID 46 (L): CB 42.793 42.793 42.918 -0.125 RESID 46 (L): H 8.900 8.900 7.189 1.711 RESID 47 (D): N 126.851 126.851 122.306 4.545 RESID 47 (D): HA 5.139 5.139 4.947 0.192 RESID 47 (D): C 175.732 175.732 176.790 -1.058 RESID 47 (D): CA 54.130 54.130 52.042 2.088 RESID 47 (D): CB 41.943 41.943 42.322 -0.378 RESID 47 (D): H 9.149 9.149 8.205 0.944 RESID 48 (F): N 119.637 119.637 121.750 -2.113 RESID 48 (F): HA 3.546 3.546 3.620 -0.074 RESID 48 (F): C 175.740 175.740 176.719 -0.979 RESID 48 (F): CA 62.782 62.782 62.778 0.004 RESID 48 (F): CB 38.672 38.672 38.907 -0.235 RESID 48 (F): H 8.240 8.240 9.046 -0.806 RESID 49 (D): N 117.321 117.321 118.275 -0.954 RESID 49 (D): HA 4.256 4.256 4.205 0.051 RESID 49 (D): C 178.782 178.782 178.773 0.009 RESID 49 (D): CA 58.069 58.069 57.909 0.160 RESID 49 (D): CB 40.422 40.422 40.080 0.342 RESID 49 (D): H 8.548 8.548 8.393 0.155 RESID 50 (E): N 120.846 120.846 120.537 0.309 RESID 50 (E): HA 4.024 4.024 4.062 -0.038 RESID 50 (E): C 179.413 179.413 178.995 0.418 RESID 50 (E): CA 59.225 59.225 59.215 0.010 RESID 50 (E): CB 29.976 29.976 29.776 0.200 RESID 50 (E): H 8.148 8.148 8.105 0.043 RESID 51 (W): N 121.220 121.220 119.860 1.360 RESID 51 (W): HA 4.102 4.102 4.438 -0.336 RESID 51 (W): C 174.989 174.989 178.233 -3.244 RESID 51 (W): CA 59.697 59.697 60.097 -0.400 RESID 51 (W): CB 30.331 30.331 29.502 0.829 RESID 51 (W): H 8.102 8.102 7.768 0.334 RESID 52 (R): N 117.403 117.403 120.728 -3.325 RESID 52 (R): HA 3.472 3.472 4.024 -0.552 RESID 52 (R): C 177.176 177.176 178.445 -1.269 RESID 52 (R): CA 59.421 59.421 59.444 -0.023 RESID 52 (R): CB 29.386 29.386 30.658 -1.272 RESID 52 (R): H 8.829 8.829 8.323 0.506 RESID 53 (Q): N 116.854 116.854 117.603 -0.749 RESID 53 (Q): HA 3.928 3.928 4.065 -0.137 RESID 53 (Q): C 177.910 177.910 178.283 -0.373 RESID 53 (Q): CA 59.160 59.160 58.338 0.822 RESID 53 (Q): CB 28.214 28.214 28.372 -0.158 RESID 53 (Q): H 8.102 8.102 8.487 -0.385 RESID 54 (E): N 118.214 118.214 119.382 -1.168 RESID 54 (E): HA 4.035 4.035 3.995 0.040 RESID 54 (E): C 177.416 177.416 178.183 -0.767 RESID 54 (E): CA 58.554 58.554 59.157 -0.603 RESID 54 (E): CB 29.089 29.089 29.367 -0.279 RESID 54 (E): H 7.335 7.335 7.670 -0.335 RESID 55 (L): N 117.158 117.158 118.188 -1.030 RESID 55 (L): HA 3.719 3.719 3.907 -0.188 RESID 55 (L): C 179.531 179.531 179.148 0.383 RESID 55 (L): CA 58.197 58.197 57.311 0.886 RESID 55 (L): CB 40.950 40.950 41.621 -0.671 RESID 55 (L): H 7.808 7.808 7.599 0.209 RESID 56 (K): N 122.361 122.361 121.366 0.995 RESID 56 (K): HA 4.152 4.152 4.170 -0.018 RESID 56 (K): C 180.894 180.894 178.912 1.982 RESID 56 (K): CA 59.120 59.120 59.498 -0.379 RESID 56 (K): CB 30.939 30.939 32.143 -1.204 RESID 56 (K): H 9.053 9.053 7.585 1.468 RESID 57 (C): N 119.075 119.075 114.350 4.725 RESID 57 (C): HA 4.272 4.272 4.253 0.019 RESID 57 (C): C 175.341 175.341 175.763 -0.422 RESID 57 (C): CA 62.333 62.333 60.854 1.479 RESID 57 (C): CB 26.138 26.138 27.611 -1.473 RESID 57 (C): H 7.613 7.613 7.597 0.016 RESID 58 (R): N 117.365 117.365 119.634 -2.269 RESID 58 (R): HA 4.284 4.284 4.378 -0.094 RESID 58 (R): C 175.407 175.407 176.704 -1.297 RESID 58 (R): CA 56.137 56.137 54.832 1.305 RESID 58 (R): CB 31.128 31.128 28.755 2.373 RESID 58 (R): H 7.015 7.015 7.685 -0.670 RESID 59 (G): N 106.720 106.720 106.664 0.056 RESID 59 (G): C 174.308 174.308 174.314 -0.006 RESID 59 (G): CA 45.858 45.858 45.258 0.600 RESID 59 (G): H 7.709 7.709 7.764 -0.055 RESID 60 (H): N 119.631 119.631 119.674 -0.043 RESID 60 (H): HA 4.358 4.358 4.824 -0.466 RESID 60 (H): C 173.943 173.943 174.444 -0.501 RESID 60 (H): CA 56.935 56.935 55.266 1.669 RESID 60 (H): CB 31.979 31.979 32.178 -0.199 RESID 60 (H): H 7.755 7.755 7.920 -0.165 RESID 61 (A): N 124.465 124.465 124.008 0.457 RESID 61 (A): HA 4.401 4.401 4.361 0.040 RESID 61 (A): C 178.070 178.070 177.798 0.272 RESID 61 (A): CA 51.535 51.535 51.558 -0.023 RESID 61 (A): CB 19.539 19.539 20.353 -0.814 RESID 61 (A): H 9.006 9.006 8.457 0.549 RESID 62 (D): N 122.759 122.759 118.786 3.973 RESID 62 (D): HA 4.352 4.352 4.430 -0.078 RESID 62 (D): C 177.766 177.766 177.957 -0.191 RESID 62 (D): CA 58.374 58.374 56.776 1.598 RESID 62 (D): CB 40.571 40.571 40.671 -0.100 RESID 62 (D): H 8.821 8.821 8.635 0.186 RESID 63 (A): N 119.694 119.694 121.688 -1.994 RESID 63 (A): HA 4.210 4.210 4.200 0.010 RESID 63 (A): C 179.880 179.880 179.956 -0.076 RESID 63 (A): CA 55.418 55.418 54.754 0.664 RESID 63 (A): CB 18.429 18.429 18.501 -0.072 RESID 63 (A): H 8.954 8.954 8.030 0.924 RESID 64 (D): N 117.916 117.916 119.663 -1.747 RESID 64 (D): HA 4.653 4.653 4.470 0.183 RESID 64 (D): C 176.980 176.980 178.046 -1.066 RESID 64 (D): CA 57.036 57.036 56.575 0.461 RESID 64 (D): CB 41.202 41.202 40.682 0.520 RESID 64 (D): H 7.099 7.099 8.474 -1.375 RESID 65 (I): N 120.397 120.397 119.040 1.357 RESID 65 (I): HA 3.586 3.586 3.849 -0.263 RESID 65 (I): C 178.703 178.703 177.975 0.728 RESID 65 (I): CA 66.401 66.401 64.390 2.011 RESID 65 (I): CB 38.499 38.499 37.929 0.570 RESID 65 (I): H 8.080 8.080 7.573 0.507 RESID 66 (E): N 117.963 117.963 119.355 -1.392 RESID 66 (E): HA 4.387 4.387 4.321 0.066 RESID 66 (E): C 177.375 177.375 178.921 -1.546 RESID 66 (E): CA 59.366 59.366 59.711 -0.345 RESID 66 (E): CB 30.049 30.049 28.899 1.150 RESID 66 (E): H 8.165 8.165 8.243 -0.078 RESID 67 (A): N 120.960 120.960 122.479 -1.519 RESID 67 (A): HA 4.236 4.236 4.160 0.076 RESID 67 (A): C 180.744 180.744 180.079 0.665 RESID 67 (A): CA 55.636 55.636 55.242 0.394 RESID 67 (A): CB 18.831 18.831 18.161 0.670 RESID 67 (A): H 8.077 8.077 7.768 0.309 RESID 68 (V): N 117.138 117.138 118.236 -1.098 RESID 68 (V): HA 3.888 3.888 3.809 0.079 RESID 68 (V): C 175.871 175.871 177.897 -2.026 RESID 68 (V): CA 66.475 66.475 66.157 0.318 RESID 68 (V): CB 32.470 32.470 31.904 0.566 RESID 68 (V): H 8.372 8.372 7.787 0.585 RESID 69 (F): N 118.918 118.918 120.602 -1.684 RESID 69 (F): HA 3.349 3.349 3.865 -0.516 RESID 69 (F): C 176.386 176.386 177.130 -0.744 RESID 69 (F): CA 62.485 62.485 61.347 1.138 RESID 69 (F): CB 40.002 40.002 39.086 0.916 RESID 69 (F): H 7.302 7.302 8.212 -0.910 RESID 70 (A): N 116.542 116.542 122.582 -6.040 RESID 70 (A): HA 4.118 4.118 4.205 -0.087 RESID 70 (A): C 179.117 179.117 179.093 0.024 RESID 70 (A): CA 54.509 54.509 55.008 -0.499 RESID 70 (A): CB 18.233 18.233 18.122 0.111 RESID 70 (A): H 8.567 8.567 8.810 -0.243 RESID 71 (K): N 116.072 116.072 116.514 -0.442 RESID 71 (K): HA 3.768 3.768 4.002 -0.234 RESID 71 (K): C 176.435 176.435 177.553 -1.118 RESID 71 (K): CA 58.544 58.544 58.111 0.433 RESID 71 (K): CB 32.317 32.317 32.017 0.300 RESID 71 (K): H 7.352 7.352 7.735 -0.383 RESID 72 (Y): N 113.508 113.508 118.393 -4.885 RESID 72 (Y): HA 4.243 4.243 4.320 -0.077 RESID 72 (Y): C 174.345 174.345 174.809 -0.464 RESID 72 (Y): CA 59.557 59.557 59.333 0.224 RESID 72 (Y): CB 39.485 39.485 39.561 -0.076 RESID 72 (Y): H 6.797 6.797 7.863 -1.066 RESID 73 (D): N 121.763 121.763 120.050 1.713 RESID 73 (D): HA 4.600 4.600 4.468 0.132 RESID 73 (D): C 177.003 177.003 176.479 0.524 RESID 73 (D): CA 52.501 52.501 55.618 -3.117 RESID 73 (D): CB 39.143 39.143 40.458 -1.315 RESID 73 (D): H 7.467 7.467 7.457 0.010 RESID 74 (V): N 123.097 123.097 119.783 3.314 RESID 74 (V): HA 3.694 3.694 3.922 -0.228 RESID 74 (V): C 177.063 177.063 176.580 0.483 RESID 74 (V): CA 65.443 65.443 64.228 1.216 RESID 74 (V): CB 31.830 31.830 32.057 -0.227 RESID 74 (V): H 7.806 7.806 8.189 -0.383 RESID 75 (D): N 115.890 115.890 119.155 -3.265 RESID 75 (D): HA 4.591 4.591 4.722 -0.131 RESID 75 (D): C 177.265 177.265 176.884 0.381 RESID 75 (D): CA 52.888 52.888 53.832 -0.944 RESID 75 (D): CB 39.712 39.712 41.016 -1.304 RESID 75 (D): H 7.994 7.994 8.060 -0.066 RESID 76 (G): N 108.483 108.483 108.365 0.118 RESID 76 (G): C 174.058 174.058 174.855 -0.797 RESID 76 (G): CA 47.482 47.482 45.914 1.568 RESID 76 (G): H 7.494 7.494 8.437 -0.943 RESID 77 (D): N 120.352 120.352 119.257 1.095 RESID 77 (D): HA 4.482 4.482 4.540 -0.058 RESID 77 (D): C 175.620 175.620 176.877 -1.257 RESID 77 (D): CA 53.702 53.702 54.611 -0.909 RESID 77 (D): CB 40.157 40.157 40.595 -0.438 RESID 77 (D): H 8.169 8.169 8.557 -0.388 RESID 78 (R): N 115.656 115.656 114.428 1.228 RESID 78 (R): HA 3.867 3.867 4.231 -0.364 RESID 78 (R): C 174.695 174.695 174.170 0.525 RESID 78 (R): CA 55.788 55.788 57.324 -1.536 RESID 78 (R): CB 25.034 25.034 28.828 -3.794 RESID 78 (R): H 10.455 10.455 8.578 1.877 RESID 79 (V): N 118.797 118.797 116.291 2.506 RESID 79 (V): HA 4.678 4.678 4.482 0.196 RESID 79 (V): C 174.286 174.286 174.680 -0.394 RESID 79 (V): CA 61.194 61.194 61.194 -0.000 RESID 79 (V): CB 36.221 36.221 33.866 2.355 RESID 79 (V): H 8.031 8.031 7.661 0.370 RESID 80 (L): N 126.993 126.993 124.691 2.302 RESID 80 (L): HA 5.448 5.448 4.855 0.593 RESID 80 (L): C 176.805 176.805 175.247 1.558 RESID 80 (L): CA 52.343 52.343 53.751 -1.408 RESID 80 (L): CB 42.241 42.241 43.825 -1.584 RESID 80 (L): H 9.281 9.281 8.048 1.233 RESID 81 (D): N 130.050 130.050 123.765 6.285 RESID 81 (D): HA 4.399 4.399 4.895 -0.496 RESID 81 (D): C 174.998 174.998 177.457 -2.459 RESID 81 (D): CA 52.548 52.548 53.137 -0.589 RESID 81 (D): CB 40.266 40.266 43.144 -2.878 RESID 81 (D): H 9.641 9.641 8.352 1.289 RESID 82 (A): N 120.186 120.186 122.639 -2.453 RESID 82 (A): HA 3.877 3.877 3.802 0.075 RESID 82 (A): C 179.744 179.744 179.782 -0.038 RESID 82 (A): CA 56.312 56.312 56.144 0.168 RESID 82 (A): CB 18.493 18.493 18.404 0.089 RESID 82 (A): H 8.685 8.685 8.921 -0.236 RESID 83 (E): N 119.451 119.451 117.627 1.824 RESID 83 (E): HA 4.057 4.057 3.957 0.100 RESID 83 (E): C 179.015 179.015 178.912 0.103 RESID 83 (E): CA 59.688 59.688 59.681 0.007 RESID 83 (E): CB 29.435 29.435 29.203 0.232 RESID 83 (E): H 8.059 8.059 8.793 -0.734 RESID 84 (E): N 122.603 122.603 117.254 5.349 RESID 84 (E): HA 4.195 4.195 4.334 -0.139 RESID 84 (E): C 179.925 179.925 178.758 1.167 RESID 84 (E): CA 59.125 59.125 57.714 1.411 RESID 84 (E): CB 30.051 30.051 29.747 0.304 RESID 84 (E): H 8.833 8.833 7.912 0.921 RESID 85 (Q): N 116.738 116.738 120.389 -3.651 RESID 85 (Q): HA 3.646 3.646 3.871 -0.225 RESID 85 (Q): C 177.177 177.177 178.060 -0.883 RESID 85 (Q): CA 59.672 59.672 58.618 1.054 RESID 85 (Q): CB 30.205 30.205 28.561 1.644 RESID 85 (Q): H 8.661 8.661 8.774 -0.113 RESID 86 (M): N 119.303 119.303 119.098 0.205 RESID 86 (M): HA 4.121 4.121 4.077 0.044 RESID 86 (M): C 178.198 178.198 177.661 0.537 RESID 86 (M): CA 58.602 58.602 59.393 -0.791 RESID 86 (M): CB 32.195 32.195 32.574 -0.379 RESID 86 (M): H 7.863 7.863 8.749 -0.886 RESID 87 (K): N 120.999 120.999 117.685 3.314 RESID 87 (K): HA 4.080 4.080 3.943 0.137 RESID 87 (K): C 178.301 178.301 179.000 -0.699 RESID 87 (K): CA 59.559 59.559 59.285 0.274 RESID 87 (K): CB 32.134 32.134 32.014 0.120 RESID 87 (K): H 7.971 7.971 7.827 0.144 RESID 88 (M): N 120.163 120.163 119.587 0.576 RESID 88 (M): HA 3.152 3.152 4.297 -1.145 RESID 88 (M): C 176.828 176.828 177.410 -0.582 RESID 88 (M): CA 59.516 59.516 58.807 0.709 RESID 88 (M): CB 33.035 33.035 32.569 0.466 RESID 88 (M): H 7.725 7.725 8.151 -0.426 RESID 89 (A): N 120.452 120.452 120.950 -0.498 RESID 89 (A): HA 3.816 3.816 3.900 -0.084 RESID 89 (A): C 179.877 179.877 179.169 0.708 RESID 89 (A): CA 55.585 55.585 55.255 0.330 RESID 89 (A): CB 17.914 17.914 17.834 0.080 RESID 89 (A): H 8.520 8.520 7.765 0.755 RESID 90 (H): N 115.747 115.747 118.224 -2.477 RESID 90 (H): HA 4.399 4.399 4.249 0.150 RESID 90 (H): C 177.237 177.237 177.264 -0.027 RESID 90 (H): CA 58.572 58.572 60.294 -1.722 RESID 90 (H): CB 28.553 28.553 30.002 -1.449 RESID 90 (H): H 8.152 8.152 8.051 0.101 RESID 91 (D): N 122.050 122.050 120.347 1.703 RESID 91 (D): HA 4.505 4.505 4.463 0.042 RESID 91 (D): C 178.749 178.749 178.583 0.166 RESID 91 (D): CA 57.189 57.189 57.442 -0.253 RESID 91 (D): CB 40.544 40.544 40.843 -0.299 RESID 91 (D): H 8.333 8.333 7.870 0.463 RESID 92 (L): N 119.993 119.993 120.184 -0.191 RESID 92 (L): HA 4.008 4.008 4.034 -0.026 RESID 92 (L): C 177.901 177.901 179.354 -1.453 RESID 92 (L): CA 57.871 57.871 58.338 -0.467 RESID 92 (L): CB 41.528 41.528 41.272 0.256 RESID 92 (L): H 8.593 8.593 8.581 0.012 RESID 93 (E): N 118.549 118.549 118.408 0.141 RESID 93 (E): HA 3.991 3.991 4.078 -0.087 RESID 93 (E): C 178.558 178.558 179.249 -0.691 RESID 93 (E): CA 58.924 58.924 59.383 -0.459 RESID 93 (E): CB 29.191 29.191 29.275 -0.084 RESID 93 (E): H 7.818 7.818 8.037 -0.219 RESID 94 (G): N 106.996 106.996 107.847 -0.851 RESID 94 (G): C 175.242 175.242 176.320 -1.078 RESID 94 (G): CA 46.744 46.744 46.744 -0.000 RESID 94 (G): H 7.838 7.838 7.883 -0.045 RESID 95 (Q): N 120.723 120.723 122.211 -1.488 RESID 95 (Q): HA 4.228 4.228 4.210 0.018 RESID 95 (Q): C 177.468 177.468 178.150 -0.682 RESID 95 (Q): CA 57.927 57.927 58.648 -0.721 RESID 95 (Q): CB 29.300 29.300 28.504 0.796 RESID 95 (Q): H 8.022 8.022 8.437 -0.414 RESID 96 (K): N 120.649 120.649 119.914 0.735 RESID 96 (K): HA 3.966 3.966 3.944 0.022 RESID 96 (K): C 177.012 177.012 178.548 -1.536 RESID 96 (K): CA 59.145 59.145 59.898 -0.753 RESID 96 (K): CB 32.530 32.530 32.258 0.272 RESID 96 (K): H 8.360 8.360 7.855 0.505 RESID 97 (S): N 114.589 114.589 114.620 -0.031 RESID 97 (S): HA 4.323 4.323 4.174 0.149 RESID 97 (S): C 175.141 175.141 176.791 -1.650 RESID 97 (S): CA 60.369 60.369 61.896 -1.527 RESID 97 (S): CB 63.300 63.300 62.762 0.538 RESID 97 (S): H 8.189 8.189 7.745 0.444 RESID 98 (D): N 121.767 121.767 122.261 -0.494 RESID 98 (D): HA 4.552 4.552 4.369 0.183 RESID 98 (D): C 177.274 177.274 178.695 -1.421 RESID 98 (D): CA 56.143 56.143 57.196 -1.052 RESID 98 (D): CB 40.952 40.952 40.562 0.390 RESID 98 (D): H 8.084 8.084 7.906 0.178 RESID 99 (L): N 120.708 120.708 121.980 -1.272 RESID 99 (L): HA 4.172 4.172 3.923 0.249 RESID 99 (L): C 177.628 177.628 177.826 -0.198 RESID 99 (L): CA 57.048 57.048 58.326 -1.278 RESID 99 (L): CB 42.017 42.017 41.797 0.220 RESID 99 (L): H 7.976 7.976 8.376 -0.400 RESID 100 (N): N 117.979 117.979 117.115 0.864 RESID 100 (N): HA 4.597 4.597 4.309 0.288 RESID 100 (N): C 176.322 176.322 177.587 -1.265 RESID 100 (N): CA 54.742 54.742 56.264 -1.522 RESID 100 (N): CB 38.248 38.248 37.784 0.464 RESID 100 (N): H 8.403 8.403 8.230 0.172 RESID 101 (N): N 119.113 119.113 116.869 2.244 RESID 101 (N): HA 4.631 4.631 4.582 0.049 RESID 101 (N): C 175.721 175.721 176.438 -0.717 RESID 101 (N): CA 54.642 54.642 54.730 -0.088 RESID 101 (N): CB 38.481 38.481 38.285 0.196 RESID 101 (N): H 8.213 8.213 7.587 0.626 RESID 102 (Q): N 120.008 120.008 119.910 0.098 RESID 102 (Q): HA 4.225 4.225 4.125 0.100 RESID 102 (Q): C 176.870 176.870 177.501 -0.631 RESID 102 (Q): CA 57.481 57.481 57.980 -0.499 RESID 102 (Q): CB 29.399 29.399 29.085 0.314 RESID 102 (Q): H 8.163 8.163 8.393 -0.230 RESID 103 (L): N 121.333 121.333 113.205 8.128 RESID 103 (L): HA 4.209 4.209 4.543 -0.334 RESID 103 (L): C 177.379 177.379 176.382 0.997 RESID 103 (L): CA 56.212 56.212 54.137 2.075 RESID 103 (L): CB 42.200 42.200 41.190 1.010 RESID 103 (L): H 8.287 8.287 7.931 0.356 RESID 104 (A): N 122.897 122.897 121.687 1.210 RESID 104 (A): HA 4.251 4.251 3.971 0.280 RESID 104 (A): C 177.573 177.573 178.012 -0.439 RESID 104 (A): CA 53.281 53.281 54.633 -1.352 RESID 104 (A): CB 18.990 18.990 17.563 1.427 RESID 104 (A): H 7.949 7.949 7.433 0.516 RESID 105 (E): N 117.921 117.921 118.814 -0.893 RESID 105 (E): HA 4.278 4.278 4.488 -0.210 RESID 105 (E): C 175.855 175.855 176.926 -1.071 RESID 105 (E): CA 56.654 56.654 56.212 0.442 RESID 105 (E): CB 30.095 30.095 30.446 -0.351 RESID 105 (E): H 7.961 7.961 8.532 -0.571 RESID 106 (L): N 121.805 121.805 121.785 0.020 RESID 106 (L): HA 4.345 4.345 4.024 0.321 RESID 106 (L): C 176.249 176.249 177.445 -1.196 RESID 106 (L): CA 55.314 55.314 56.553 -1.239 RESID 106 (L): CB 42.585 42.585 41.157 1.428 RESID 106 (L): H 7.919 7.919 8.160 -0.241 N HA C CA CB H RESID 14 (L): -0.802 -0.165 -0.267 0.724 0.243 -0.169 RESID 15 (V): 1.966 0.349 ----- -4.711 2.599 0.219 RESID 16 (P): ----- -0.348 0.114 0.232 1.682 ----- RESID 17 (R): -1.991 -0.224 -0.426 0.716 -0.329 0.240 RESID 18 (G): -0.080 ----- -0.603 0.050 ----- -0.045 RESID 19 (S): -0.321 -0.180 0.638 0.463 0.348 -0.541 RESID 20 (H): 2.745 -0.269 0.604 1.009 1.029 0.320 RESID 21 (M): -0.070 0.277 -0.576 -1.347 0.765 0.230 RESID 22 (A): 2.493 0.166 -2.054 -1.086 1.001 -0.102 RESID 23 (S): -0.092 0.295 -1.123 -2.509 0.809 0.206 RESID 24 (K): 1.893 0.043 -2.487 -0.270 0.082 0.092 RESID 25 (R): 2.517 -0.274 -1.525 1.000 -0.021 0.091 RESID 26 (D): 0.378 -0.019 -0.553 -0.503 -0.260 0.236 RESID 27 (K): 2.457 0.111 -0.668 0.849 0.596 0.596 RESID 28 (I): -0.415 -0.143 -0.920 0.973 1.425 0.242 RESID 29 (A): 0.171 0.366 0.020 -0.477 -0.016 0.269 RESID 30 (D): -0.545 -0.178 -0.813 0.632 1.245 0.378 RESID 31 (I): -1.615 -0.161 -0.463 -0.061 -0.926 -0.342 RESID 32 (Q): -1.092 -0.036 0.922 0.138 0.773 -0.302 RESID 33 (E): 0.784 0.049 -0.473 0.374 -0.131 0.305 RESID 34 (A): 1.015 -0.101 0.145 0.476 0.179 0.749 RESID 35 (L): -1.233 -0.370 -1.401 1.027 -0.047 0.767 RESID 36 (A): -3.467 0.259 -1.606 -1.440 0.680 -0.643 RESID 37 (H): -2.352 0.246 0.415 0.094 1.679 -0.737 RESID 38 (A): -2.718 -0.125 0.740 2.406 -1.182 0.240 RESID 39 (D): -3.200 0.396 -0.652 -1.851 0.057 0.457 RESID 40 (A): 9.758 0.246 -1.304 -0.123 0.717 -0.330 RESID 41 (N): -2.890 0.194 -0.461 -1.459 -1.233 -0.559 RESID 42 (A): -1.080 -0.112 -1.803 -0.021 -0.019 -0.174 RESID 43 (D): -2.125 0.172 1.132 -1.008 -0.541 -0.397 RESID 44 (Q): 0.721 -0.181 0.580 1.578 -1.633 1.277 RESID 45 (H): 2.136 0.003 -1.930 -0.234 -0.828 0.724 RESID 46 (L): 2.066 0.752 -0.250 -0.349 -0.125 1.711 RESID 47 (D): 4.545 0.192 -1.058 2.088 -0.378 0.944 RESID 48 (F): -2.113 -0.074 -0.979 0.004 -0.235 -0.806 RESID 49 (D): -0.954 0.051 0.009 0.160 0.342 0.155 RESID 50 (E): 0.309 -0.038 0.418 0.010 0.200 0.043 RESID 51 (W): 1.360 -0.336 -3.244 -0.400 0.829 0.334 RESID 52 (R): -3.325 -0.552 -1.269 -0.023 -1.272 0.506 RESID 53 (Q): -0.749 -0.137 -0.373 0.822 -0.158 -0.385 RESID 54 (E): -1.168 0.040 -0.767 -0.603 -0.279 -0.335 RESID 55 (L): -1.030 -0.188 0.383 0.886 -0.671 0.209 RESID 56 (K): 0.995 -0.018 1.982 -0.379 -1.204 1.468 RESID 57 (C): 4.725 0.019 -0.422 1.479 -1.473 0.016 RESID 58 (R): -2.269 -0.094 -1.297 1.305 2.373 -0.670 RESID 59 (G): 0.056 ----- -0.006 0.600 ----- -0.055 RESID 60 (H): -0.043 -0.466 -0.501 1.669 -0.199 -0.165 RESID 61 (A): 0.457 0.040 0.272 -0.023 -0.814 0.549 RESID 62 (D): 3.973 -0.078 -0.191 1.598 -0.100 0.186 RESID 63 (A): -1.994 0.010 -0.076 0.664 -0.072 0.924 RESID 64 (D): -1.747 0.183 -1.066 0.461 0.520 -1.375 RESID 65 (I): 1.357 -0.263 0.728 2.011 0.570 0.507 RESID 66 (E): -1.392 0.066 -1.546 -0.345 1.150 -0.078 RESID 67 (A): -1.519 0.076 0.665 0.394 0.670 0.309 RESID 68 (V): -1.098 0.079 -2.026 0.318 0.566 0.585 RESID 69 (F): -1.684 -0.516 -0.744 1.138 0.916 -0.910 RESID 70 (A): -6.040 -0.087 0.024 -0.499 0.111 -0.243 RESID 71 (K): -0.442 -0.234 -1.118 0.433 0.300 -0.383 RESID 72 (Y): -4.885 -0.077 -0.464 0.224 -0.076 -1.066 RESID 73 (D): 1.713 0.132 0.524 -3.117 -1.315 0.010 RESID 74 (V): 3.314 -0.228 0.483 1.216 -0.227 -0.383 RESID 75 (D): -3.265 -0.131 0.381 -0.944 -1.304 -0.066 RESID 76 (G): 0.118 ----- -0.797 1.568 ----- -0.943 RESID 77 (D): 1.095 -0.058 -1.257 -0.909 -0.438 -0.388 RESID 78 (R): 1.228 -0.364 0.525 -1.536 -3.794 1.877 RESID 79 (V): 2.506 0.196 -0.394 -0.000 2.355 0.370 RESID 80 (L): 2.302 0.593 1.558 -1.408 -1.584 1.233 RESID 81 (D): 6.285 -0.496 -2.459 -0.589 -2.878 1.289 RESID 82 (A): -2.453 0.075 -0.038 0.168 0.089 -0.236 RESID 83 (E): 1.824 0.100 0.103 0.007 0.232 -0.734 RESID 84 (E): 5.349 -0.139 1.167 1.411 0.304 0.921 RESID 85 (Q): -3.651 -0.225 -0.883 1.054 1.644 -0.113 RESID 86 (M): 0.205 0.044 0.537 -0.791 -0.379 -0.886 RESID 87 (K): 3.314 0.137 -0.699 0.274 0.120 0.144 RESID 88 (M): 0.576 -1.145 -0.582 0.709 0.466 -0.426 RESID 89 (A): -0.498 -0.084 0.708 0.330 0.080 0.755 RESID 90 (H): -2.477 0.150 -0.027 -1.722 -1.449 0.101 RESID 91 (D): 1.703 0.042 0.166 -0.253 -0.299 0.463 RESID 92 (L): -0.191 -0.026 -1.453 -0.467 0.256 0.012 RESID 93 (E): 0.141 -0.087 -0.691 -0.459 -0.084 -0.219 RESID 94 (G): -0.851 ----- -1.078 -0.000 ----- -0.045 RESID 95 (Q): -1.488 0.018 -0.682 -0.721 0.796 -0.414 RESID 96 (K): 0.735 0.022 -1.536 -0.753 0.272 0.505 RESID 97 (S): -0.031 0.149 -1.650 -1.527 0.538 0.444 RESID 98 (D): -0.494 0.183 -1.421 -1.052 0.390 0.178 RESID 99 (L): -1.272 0.249 -0.198 -1.278 0.220 -0.400 RESID 100 (N): 0.864 0.288 -1.265 -1.522 0.464 0.172 RESID 101 (N): 2.244 0.049 -0.717 -0.088 0.196 0.626 RESID 102 (Q): 0.098 0.100 -0.631 -0.499 0.314 -0.230 RESID 103 (L): 8.128 -0.334 0.997 2.075 1.010 0.356 RESID 104 (A): 1.210 0.280 -0.439 -1.352 1.427 0.516 RESID 105 (E): -0.893 -0.210 -1.071 0.442 -0.351 -0.571 RESID 106 (L): 0.020 0.321 -1.196 -1.239 1.428 -0.241 DATA CS_STAT_INFO N RMS: 2.541 ppm Count: 93 Average Difference: -0.218 +/- 2.545 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 97 Average Difference: 0.002 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 1.041 ppm Count: 93 Average Difference: 0.472 +/- 0.933 ppm DATA CS_STAT_INFO CA RMS: 1.151 ppm Count: 94 Average Difference: 0.029 +/- 1.156 ppm DATA CS_STAT_INFO CB RMS: 1.020 ppm Count: 89 Average Difference: -0.098 +/- 1.021 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 93 Average Difference: -0.093 +/- 0.601 ppm