For BMRB entry 25886: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.433 4.433 4.278 0.155 RESID 3 (M): C 176.329 176.329 175.509 0.820 RESID 3 (M): CA 55.845 55.845 54.681 1.164 RESID 3 (M): CB 32.364 32.364 32.756 -0.392 RESID 4 (S): N 116.189 116.189 120.012 -3.823 RESID 4 (S): HA 4.405 4.405 4.392 0.013 RESID 4 (S): C 174.319 174.319 174.990 -0.671 RESID 4 (S): CA 58.848 58.848 57.995 0.854 RESID 4 (S): CB 63.741 63.741 64.297 -0.556 RESID 4 (S): H 8.371 8.371 8.408 -0.037 RESID 5 (D): N 121.631 121.631 126.637 -5.006 RESID 5 (D): HA 4.631 4.631 4.538 0.093 RESID 5 (D): C 176.127 176.127 176.484 -0.357 RESID 5 (D): CA 54.410 54.410 55.790 -1.380 RESID 5 (D): CB 41.073 41.073 40.706 0.367 RESID 5 (D): H 8.350 8.350 8.637 -0.287 RESID 6 (L): N 122.230 122.230 110.702 11.528 RESID 6 (L): HA 4.325 4.325 4.511 -0.186 RESID 6 (L): C 177.530 177.530 175.349 2.181 RESID 6 (L): CA 55.216 55.216 54.985 0.231 RESID 6 (L): CB 41.936 41.936 42.562 -0.626 RESID 6 (L): H 8.136 8.136 7.693 0.443 RESID 7 (S): N 117.472 117.472 118.085 -0.613 RESID 7 (S): HA 4.394 4.394 4.207 0.187 RESID 7 (S): C 174.615 174.615 174.365 0.250 RESID 7 (S): CA 58.950 58.950 59.834 -0.884 RESID 7 (S): CB 63.710 63.710 62.281 1.429 RESID 7 (S): H 8.407 8.407 8.466 -0.059 RESID 8 (T): N 113.875 113.875 109.272 4.603 RESID 8 (T): HA 4.566 4.566 3.928 0.638 RESID 8 (T): C 173.995 173.995 172.834 1.161 RESID 8 (T): CA 61.772 61.772 63.740 -1.968 RESID 8 (T): CB 69.595 69.595 67.829 1.766 RESID 8 (T): H 7.920 7.920 8.353 -0.433 RESID 9 (A): N 126.484 126.484 122.713 3.771 RESID 9 (A): HA 4.537 4.537 4.820 -0.283 RESID 9 (A): C 174.855 174.855 174.914 -0.059 RESID 9 (A): CA 50.848 50.848 49.729 1.119 RESID 9 (A): CB 18.062 18.062 19.354 -1.292 RESID 9 (A): H 8.177 8.177 8.169 0.008 RESID 10 (P): HA 4.538 4.538 4.331 0.207 RESID 10 (P): C 176.362 176.362 176.432 -0.070 RESID 10 (P): CA 62.879 62.879 62.895 -0.016 RESID 10 (P): CB 31.840 31.840 32.103 -0.263 RESID 11 (T): N 110.399 110.399 115.936 -5.537 RESID 11 (T): HA 4.399 4.399 4.618 -0.219 RESID 11 (T): C 175.097 175.097 175.760 -0.663 RESID 11 (T): CA 60.273 60.273 60.925 -0.652 RESID 11 (T): CB 71.369 71.369 71.445 -0.076 RESID 11 (T): H 7.945 7.945 8.366 -0.421 RESID 12 (L): N 122.488 122.488 124.095 -1.607 RESID 12 (L): HA 3.922 3.922 3.955 -0.033 RESID 12 (L): C 178.399 178.399 177.957 0.442 RESID 12 (L): CA 58.947 58.947 59.304 -0.357 RESID 12 (L): CB 42.006 42.006 41.364 0.642 RESID 12 (L): H 8.802 8.802 8.859 -0.057 RESID 13 (D): N 115.249 115.249 117.121 -1.872 RESID 13 (D): HA 4.406 4.406 4.436 -0.030 RESID 13 (D): C 178.443 178.443 179.071 -0.628 RESID 13 (D): CA 57.507 57.507 57.727 -0.220 RESID 13 (D): CB 40.704 40.704 39.792 0.912 RESID 13 (D): H 8.316 8.316 8.832 -0.516 RESID 14 (S): N 115.362 115.362 116.298 -0.936 RESID 14 (S): HA 4.327 4.327 4.200 0.127 RESID 14 (S): C 177.578 177.578 176.647 0.931 RESID 14 (S): CA 61.326 61.326 61.208 0.118 RESID 14 (S): CB 62.795 62.795 63.163 -0.368 RESID 14 (S): H 7.997 7.997 7.559 0.438 RESID 15 (L): N 125.243 125.243 123.774 1.469 RESID 15 (L): HA 4.354 4.354 4.411 -0.057 RESID 15 (L): C 178.061 178.061 178.746 -0.685 RESID 15 (L): CA 57.951 57.951 57.626 0.325 RESID 15 (L): CB 42.171 42.171 40.942 1.229 RESID 15 (L): H 8.351 8.351 8.155 0.196 RESID 16 (R): N 119.501 119.501 119.928 -0.427 RESID 16 (R): HA 3.894 3.894 3.905 -0.011 RESID 16 (R): C 177.873 177.873 178.516 -0.643 RESID 16 (R): CA 61.062 61.062 59.384 1.678 RESID 16 (R): CB 30.629 30.629 29.915 0.714 RESID 16 (R): H 8.492 8.492 8.158 0.334 RESID 17 (V): N 116.369 116.369 115.588 0.781 RESID 17 (V): HA 3.625 3.625 3.775 -0.150 RESID 17 (V): C 177.909 177.909 177.492 0.417 RESID 17 (V): CA 66.311 66.311 65.881 0.430 RESID 17 (V): CB 32.004 32.004 30.893 1.111 RESID 17 (V): H 7.669 7.669 8.033 -0.364 RESID 18 (W): N 120.931 120.931 122.916 -1.985 RESID 18 (W): HA 4.105 4.105 4.297 -0.192 RESID 18 (W): C 179.322 179.322 177.507 1.815 RESID 18 (W): CA 62.090 62.090 60.088 2.002 RESID 18 (W): CB 29.281 29.281 28.621 0.660 RESID 18 (W): H 7.897 7.897 8.093 -0.196 RESID 19 (L): N 119.716 119.716 121.042 -1.326 RESID 19 (L): HA 3.792 3.792 2.398 1.394 RESID 19 (L): C 178.608 178.608 178.673 -0.065 RESID 19 (L): CA 58.306 58.306 57.341 0.965 RESID 19 (L): CB 43.542 43.542 41.501 2.041 RESID 19 (L): H 9.081 9.081 7.489 1.592 RESID 20 (V): N 120.030 120.030 119.511 0.519 RESID 20 (V): HA 3.255 3.255 3.513 -0.258 RESID 20 (V): C 177.019 177.019 177.273 -0.254 RESID 20 (V): CA 67.717 67.717 65.988 1.729 RESID 20 (V): CB 31.267 31.267 31.277 -0.010 RESID 20 (V): H 8.352 8.352 7.518 0.834 RESID 21 (D): N 118.576 118.576 120.106 -1.530 RESID 21 (D): HA 4.194 4.194 4.264 -0.070 RESID 21 (D): C 179.001 179.001 177.747 1.254 RESID 21 (D): CA 57.423 57.423 57.766 -0.343 RESID 21 (D): CB 40.153 40.153 40.385 -0.232 RESID 21 (D): H 7.483 7.483 8.338 -0.855 RESID 22 (C): N 121.824 121.824 118.652 3.172 RESID 22 (C): HA 3.764 3.764 4.040 -0.276 RESID 22 (C): C 178.089 178.089 176.970 1.119 RESID 22 (C): CA 61.882 61.882 63.246 -1.364 RESID 22 (C): CB 26.883 26.883 26.924 -0.041 RESID 22 (C): H 8.203 8.203 8.035 0.168 RESID 23 (V): N 120.075 120.075 119.680 0.395 RESID 23 (V): HA 3.355 3.355 3.470 -0.115 RESID 23 (V): C 177.280 177.280 177.615 -0.335 RESID 23 (V): CA 67.315 67.315 66.697 0.618 RESID 23 (V): CB 31.574 31.574 31.264 0.310 RESID 23 (V): H 8.716 8.716 7.780 0.936 RESID 24 (A): N 121.336 121.336 121.875 -0.539 RESID 24 (A): HA 3.617 3.617 3.890 -0.273 RESID 24 (A): C 180.241 180.241 179.657 0.584 RESID 24 (A): CA 56.165 56.165 55.588 0.577 RESID 24 (A): CB 17.269 17.269 18.017 -0.748 RESID 24 (A): H 8.720 8.720 8.429 0.291 RESID 25 (G): N 127.230 127.230 106.631 20.599 RESID 25 (G): C 176.751 176.751 176.043 0.708 RESID 25 (G): CA 46.725 46.725 46.796 -0.071 RESID 25 (G): H 7.999 7.999 8.049 -0.050 RESID 26 (H): N 118.391 118.391 120.187 -1.796 RESID 26 (H): HA 4.320 4.320 4.338 -0.018 RESID 26 (H): C 176.194 176.194 177.083 -0.889 RESID 26 (H): CA 59.195 59.195 58.641 0.554 RESID 26 (H): CB 29.148 29.148 29.887 -0.739 RESID 26 (H): H 7.777 7.777 7.926 -0.149 RESID 27 (L): N 115.175 115.175 117.173 -1.998 RESID 27 (L): HA 4.050 4.050 3.815 0.235 RESID 27 (L): C 176.896 176.896 178.037 -1.141 RESID 27 (L): CA 54.956 54.956 55.768 -0.812 RESID 27 (L): CB 42.363 42.363 43.114 -0.751 RESID 27 (L): H 7.955 7.955 8.117 -0.162 RESID 28 (G): N 109.489 109.489 106.363 3.126 RESID 28 (G): C 174.510 174.510 174.775 -0.265 RESID 28 (G): CA 46.760 46.760 45.344 1.416 RESID 28 (G): H 7.768 7.768 8.233 -0.465 RESID 29 (L): N 118.747 118.747 120.148 -1.401 RESID 29 (L): HA 4.595 4.595 4.294 0.301 RESID 29 (L): C 175.604 175.604 176.418 -0.814 RESID 29 (L): CA 52.510 52.510 54.613 -2.103 RESID 29 (L): CB 45.600 45.600 42.471 3.130 RESID 29 (L): H 7.883 7.883 7.502 0.381 RESID 30 (D): N 119.300 119.300 119.416 -0.116 RESID 30 (D): HA 4.483 4.483 4.681 -0.198 RESID 30 (D): C 178.020 178.020 176.920 1.100 RESID 30 (D): CA 53.754 53.754 54.123 -0.369 RESID 30 (D): CB 41.508 41.508 41.801 -0.293 RESID 30 (D): H 8.339 8.339 8.460 -0.121 RESID 31 (A): N 107.440 107.440 128.927 -21.487 RESID 31 (A): HA 3.628 3.628 3.980 -0.352 RESID 31 (A): C 178.446 178.446 179.005 -0.559 RESID 31 (A): CA 55.454 55.454 55.050 0.404 RESID 31 (A): CB 18.717 18.717 18.746 -0.029 RESID 31 (A): H 9.073 9.073 8.740 0.333 RESID 32 (A): N 117.027 117.027 120.231 -3.204 RESID 32 (A): HA 4.124 4.124 4.211 -0.087 RESID 32 (A): C 178.812 178.812 177.945 0.867 RESID 32 (A): CA 53.841 53.841 54.445 -0.604 RESID 32 (A): CB 18.597 18.597 18.292 0.305 RESID 32 (A): H 8.371 8.371 8.539 -0.168 RESID 33 (T): N 107.351 107.351 108.982 -1.631 RESID 33 (T): HA 4.314 4.314 4.638 -0.324 RESID 33 (T): C 174.256 174.256 174.363 -0.107 RESID 33 (T): CA 61.934 61.934 60.917 1.017 RESID 33 (T): CB 69.812 69.812 70.043 -0.231 RESID 33 (T): H 7.870 7.870 7.574 0.296 RESID 34 (I): N 122.110 122.110 123.858 -1.748 RESID 34 (I): HA 3.641 3.641 3.981 -0.340 RESID 34 (I): C 174.236 174.236 175.653 -1.417 RESID 34 (I): CA 60.686 60.686 62.157 -1.471 RESID 34 (I): CB 36.987 36.987 38.380 -1.393 RESID 34 (I): H 7.006 7.006 7.735 -0.729 RESID 35 (A): N 107.070 107.070 115.895 -8.825 RESID 35 (A): HA 4.763 4.763 4.365 0.398 RESID 35 (A): C 179.475 179.475 178.384 1.091 RESID 35 (A): CA 50.806 50.806 52.437 -1.631 RESID 35 (A): CB 20.294 20.294 19.083 1.211 RESID 35 (A): H 8.445 8.445 8.473 -0.028 RESID 36 (T): N 112.131 112.131 114.767 -2.636 RESID 36 (T): HA 4.124 4.124 3.883 0.241 RESID 36 (T): C 173.072 173.072 175.190 -2.118 RESID 36 (T): CA 64.129 64.129 65.601 -1.472 RESID 36 (T): CB 67.363 67.363 68.693 -1.330 RESID 36 (T): H 9.005 9.005 8.424 0.581 RESID 37 (D): N 116.976 116.976 118.773 -1.797 RESID 37 (D): HA 4.752 4.752 4.817 -0.065 RESID 37 (D): C 175.440 175.440 175.280 0.160 RESID 37 (D): CA 52.265 52.265 53.117 -0.852 RESID 37 (D): CB 40.676 40.676 40.808 -0.132 RESID 37 (D): H 8.599 8.599 8.230 0.369 RESID 38 (L): N 120.576 120.576 120.598 -0.022 RESID 38 (L): HA 4.966 4.966 4.793 0.173 RESID 38 (L): C 174.342 174.342 174.566 -0.224 RESID 38 (L): CA 51.765 51.765 51.900 -0.135 RESID 38 (L): CB 43.470 43.470 45.422 -1.952 RESID 38 (L): H 6.888 6.888 8.215 -1.327 RESID 39 (P): HA 4.326 4.326 4.683 -0.357 RESID 39 (P): C 179.463 179.463 178.260 1.203 RESID 39 (P): CA 62.686 62.686 61.709 0.977 RESID 39 (P): CB 32.013 32.013 32.428 -0.415 RESID 40 (L): N 124.956 124.956 115.044 9.912 RESID 40 (L): HA 4.293 4.293 4.186 0.107 RESID 40 (L): C 179.437 179.437 178.265 1.172 RESID 40 (L): CA 57.933 57.933 57.955 -0.021 RESID 40 (L): CB 42.555 42.555 40.581 1.974 RESID 40 (L): H 9.138 9.138 8.136 1.002 RESID 41 (T): N 110.392 110.392 111.317 -0.925 RESID 41 (T): HA 4.291 4.291 4.077 0.214 RESID 41 (T): C 178.361 178.361 176.614 1.747 RESID 41 (T): CA 64.361 64.361 65.816 -1.455 RESID 41 (T): CB 68.141 68.141 68.109 0.032 RESID 41 (T): H 8.111 8.111 8.192 -0.081 RESID 42 (S): N 119.740 119.740 118.094 1.646 RESID 42 (S): HA 4.271 4.271 4.095 0.176 RESID 42 (S): C 174.329 174.329 175.620 -1.291 RESID 42 (S): CA 61.374 61.374 61.119 0.255 RESID 42 (S): CB 62.709 62.709 62.697 0.012 RESID 42 (S): H 8.185 8.185 7.650 0.535 RESID 43 (Y): N 118.040 118.040 118.757 -0.717 RESID 43 (Y): HA 4.684 4.684 4.320 0.364 RESID 43 (Y): C 175.130 175.130 176.843 -1.713 RESID 43 (Y): CA 57.491 57.491 58.159 -0.668 RESID 43 (Y): CB 39.154 39.154 38.122 1.032 RESID 43 (Y): H 7.306 7.306 7.378 -0.072 RESID 44 (G): N 128.440 128.440 107.685 20.755 RESID 44 (G): C 174.473 174.473 174.651 -0.178 RESID 44 (G): CA 44.749 44.749 45.729 -0.980 RESID 44 (G): H 7.581 7.581 8.144 -0.563 RESID 45 (L): N 119.632 119.632 118.006 1.626 RESID 45 (L): HA 4.062 4.062 4.353 -0.291 RESID 45 (L): C 174.242 174.242 176.443 -2.201 RESID 45 (L): CA 56.991 56.991 54.773 2.217 RESID 45 (L): CB 42.355 42.355 42.811 -0.456 RESID 45 (L): H 7.186 7.186 7.541 -0.355 RESID 46 (D): N 125.972 125.972 122.631 3.341 RESID 46 (D): HA 4.948 4.948 4.680 0.268 RESID 46 (D): C 176.681 176.681 177.124 -0.443 RESID 46 (D): CA 52.602 52.602 54.053 -1.451 RESID 46 (D): CB 42.627 42.627 42.050 0.577 RESID 46 (D): H 7.639 7.639 8.263 -0.624 RESID 47 (S): N 114.070 114.070 115.222 -1.152 RESID 47 (S): HA 4.258 4.258 4.466 -0.208 RESID 47 (S): C 175.752 175.752 176.329 -0.577 RESID 47 (S): CA 62.092 62.092 61.702 0.390 RESID 47 (S): CB 62.795 62.795 63.463 -0.668 RESID 47 (S): H 8.689 8.689 8.653 0.036 RESID 48 (V): N 122.568 122.568 116.791 5.777 RESID 48 (V): HA 3.718 3.718 3.943 -0.225 RESID 48 (V): C 179.567 179.567 177.045 2.522 RESID 48 (V): CA 66.184 66.184 65.096 1.088 RESID 48 (V): CB 31.441 31.441 31.375 0.066 RESID 48 (V): H 7.601 7.601 8.007 -0.406 RESID 49 (Y): N 120.689 120.689 121.451 -0.762 RESID 49 (Y): HA 4.449 4.449 4.094 0.355 RESID 49 (Y): C 178.575 178.575 177.251 1.324 RESID 49 (Y): CA 60.553 60.553 61.887 -1.334 RESID 49 (Y): CB 38.878 38.878 38.070 0.808 RESID 49 (Y): H 8.656 8.656 7.742 0.914 RESID 50 (A): N 120.368 120.368 121.760 -1.392 RESID 50 (A): HA 3.755 3.755 3.892 -0.137 RESID 50 (A): C 178.950 178.950 179.532 -0.582 RESID 50 (A): CA 55.923 55.923 55.015 0.908 RESID 50 (A): CB 18.301 18.301 17.710 0.591 RESID 50 (A): H 8.610 8.610 7.863 0.747 RESID 51 (L): N 117.217 117.217 119.110 -1.893 RESID 51 (L): HA 4.087 4.087 3.834 0.253 RESID 51 (L): C 179.836 179.836 178.943 0.893 RESID 51 (L): CA 57.982 57.982 58.192 -0.210 RESID 51 (L): CB 41.649 41.649 42.074 -0.425 RESID 51 (L): H 7.777 7.777 7.620 0.157 RESID 52 (S): N 116.010 116.010 114.348 1.662 RESID 52 (S): HA 4.322 4.322 4.009 0.313 RESID 52 (S): C 177.047 177.047 176.578 0.469 RESID 52 (S): CA 61.819 61.819 62.420 -0.601 RESID 52 (S): CB 62.775 62.775 63.083 -0.308 RESID 52 (S): H 7.698 7.698 7.461 0.237 RESID 53 (I): N 122.233 122.233 121.590 0.643 RESID 53 (I): HA 3.568 3.568 3.541 0.027 RESID 53 (I): C 177.401 177.401 177.586 -0.185 RESID 53 (I): CA 64.772 64.772 64.082 0.690 RESID 53 (I): CB 37.757 37.757 36.651 1.106 RESID 53 (I): H 8.123 8.123 8.587 -0.464 RESID 54 (A): N 121.615 121.615 121.762 -0.147 RESID 54 (A): HA 3.903 3.903 3.919 -0.016 RESID 54 (A): C 178.862 178.862 179.368 -0.506 RESID 54 (A): CA 55.935 55.935 55.255 0.680 RESID 54 (A): CB 17.757 17.757 17.760 -0.003 RESID 54 (A): H 8.237 8.237 8.540 -0.303 RESID 55 (A): N 118.798 118.798 120.934 -2.136 RESID 55 (A): HA 4.294 4.294 4.155 0.139 RESID 55 (A): C 180.737 180.737 179.445 1.292 RESID 55 (A): CA 54.997 54.997 54.516 0.481 RESID 55 (A): CB 18.034 18.034 18.246 -0.212 RESID 55 (A): H 7.852 7.852 7.615 0.237 RESID 56 (E): N 119.441 119.441 120.159 -0.718 RESID 56 (E): HA 4.307 4.307 3.906 0.401 RESID 56 (E): C 180.105 180.105 179.043 1.062 RESID 56 (E): CA 59.537 59.537 59.064 0.473 RESID 56 (E): CB 29.437 29.437 29.747 -0.310 RESID 56 (E): H 7.884 7.884 7.852 0.032 RESID 57 (L): N 121.936 121.936 118.847 3.089 RESID 57 (L): HA 3.921 3.921 4.346 -0.425 RESID 57 (L): C 178.628 178.628 179.856 -1.228 RESID 57 (L): CA 58.266 58.266 59.074 -0.808 RESID 57 (L): CB 42.326 42.326 42.313 0.013 RESID 57 (L): H 8.620 8.620 8.409 0.211 RESID 58 (E): N 119.453 119.453 118.830 0.623 RESID 58 (E): HA 4.021 4.021 3.941 0.080 RESID 58 (E): C 179.471 179.471 179.056 0.415 RESID 58 (E): CA 59.998 59.998 59.176 0.822 RESID 58 (E): CB 29.703 29.703 28.737 0.966 RESID 58 (E): H 8.481 8.481 8.181 0.300 RESID 59 (D): N 117.533 117.533 119.165 -1.632 RESID 59 (D): HA 4.475 4.475 4.380 0.095 RESID 59 (D): C 177.832 177.832 178.454 -0.622 RESID 59 (D): CA 56.730 56.730 56.541 0.189 RESID 59 (D): CB 41.579 41.579 40.337 1.242 RESID 59 (D): H 7.768 7.768 8.086 -0.318 RESID 60 (H): N 116.220 116.220 117.987 -1.767 RESID 60 (H): HA 4.407 4.407 4.381 0.026 RESID 60 (H): C 175.797 175.797 176.113 -0.316 RESID 60 (H): CA 58.155 58.155 58.838 -0.683 RESID 60 (H): CB 29.910 29.910 29.941 -0.031 RESID 60 (H): H 8.276 8.276 7.783 0.493 RESID 61 (L): N 115.186 115.186 118.929 -3.743 RESID 61 (L): HA 4.182 4.182 4.318 -0.136 RESID 61 (L): C 175.794 175.794 175.917 -0.123 RESID 61 (L): CA 54.363 54.363 54.365 -0.002 RESID 61 (L): CB 43.226 43.226 40.223 3.003 RESID 61 (L): H 8.210 8.210 7.288 0.922 RESID 62 (D): N 119.028 119.028 118.594 0.434 RESID 62 (D): HA 4.429 4.429 4.204 0.225 RESID 62 (D): C 174.610 174.610 175.041 -0.431 RESID 62 (D): CA 54.914 54.914 55.586 -0.672 RESID 62 (D): CB 39.379 39.379 39.375 0.004 RESID 62 (D): H 8.019 8.019 7.702 0.317 RESID 63 (V): N 110.967 110.967 112.587 -1.620 RESID 63 (V): HA 4.526 4.526 4.503 0.024 RESID 63 (V): C 174.227 174.227 173.585 0.642 RESID 63 (V): CA 59.196 59.196 59.101 0.095 RESID 63 (V): CB 35.518 35.518 35.264 0.254 RESID 63 (V): H 7.394 7.394 7.557 -0.163 RESID 64 (S): N 116.252 116.252 116.533 -0.281 RESID 64 (S): HA 4.648 4.648 4.901 -0.253 RESID 64 (S): C 174.091 174.091 174.413 -0.322 RESID 64 (S): CA 57.416 57.416 56.547 0.869 RESID 64 (S): CB 63.835 63.835 64.190 -0.355 RESID 64 (S): H 8.214 8.214 8.144 0.070 RESID 65 (L): N 125.917 125.917 125.529 0.388 RESID 65 (L): HA 4.548 4.548 4.644 -0.096 RESID 65 (L): C 175.819 175.819 176.372 -0.553 RESID 65 (L): CA 53.530 53.530 53.937 -0.407 RESID 65 (L): CB 44.310 44.310 43.354 0.956 RESID 65 (L): H 9.101 9.101 8.440 0.661 RESID 66 (D): N 124.439 124.439 120.778 3.661 RESID 66 (D): HA 4.812 4.812 4.989 -0.177 RESID 66 (D): C 175.761 175.761 175.986 -0.225 RESID 66 (D): CA 51.788 51.788 51.636 0.152 RESID 66 (D): CB 42.170 42.170 42.717 -0.547 RESID 66 (D): H 8.514 8.514 8.193 0.321 RESID 67 (P): HA 4.215 4.215 4.280 -0.065 RESID 67 (P): C 177.725 177.725 178.411 -0.686 RESID 67 (P): CA 64.891 64.891 65.728 -0.837 RESID 67 (P): CB 32.124 32.124 31.828 0.296 RESID 68 (T): N 110.689 110.689 112.704 -2.015 RESID 68 (T): HA 4.340 4.340 4.263 0.077 RESID 68 (T): C 175.675 175.675 176.173 -0.498 RESID 68 (T): CA 64.362 64.362 64.650 -0.288 RESID 68 (T): CB 69.016 69.016 68.747 0.269 RESID 68 (T): H 8.459 8.459 8.390 0.069 RESID 69 (L): N 122.728 122.728 120.730 1.998 RESID 69 (L): HA 4.211 4.211 3.994 0.217 RESID 69 (L): C 178.891 178.891 177.982 0.909 RESID 69 (L): CA 58.293 58.293 57.038 1.255 RESID 69 (L): CB 42.727 42.727 41.882 0.845 RESID 69 (L): H 7.808 7.808 7.437 0.371 RESID 70 (I): N 115.781 115.781 118.498 -2.717 RESID 70 (I): HA 3.728 3.728 3.554 0.174 RESID 70 (I): C 175.998 175.998 177.151 -1.153 RESID 70 (I): CA 63.215 63.215 65.485 -2.270 RESID 70 (I): CB 37.580 37.580 37.823 -0.243 RESID 70 (I): H 7.651 7.651 7.560 0.091 RESID 71 (W): N 118.548 118.548 115.777 2.771 RESID 71 (W): HA 4.501 4.501 4.425 0.076 RESID 71 (W): C 177.869 177.869 176.705 1.164 RESID 71 (W): CA 57.874 57.874 57.568 0.306 RESID 71 (W): CB 29.419 29.419 29.397 0.022 RESID 71 (W): H 7.207 7.207 7.367 -0.160 RESID 72 (D): N 116.858 116.858 118.927 -2.069 RESID 72 (D): HA 4.465 4.465 4.670 -0.205 RESID 72 (D): C 176.148 176.148 177.047 -0.899 RESID 72 (D): CA 55.103 55.103 55.526 -0.423 RESID 72 (D): CB 40.701 40.701 41.545 -0.844 RESID 72 (D): H 8.070 8.070 7.784 0.286 RESID 73 (H): N 116.676 116.676 118.093 -1.417 RESID 73 (H): HA 4.967 4.967 5.026 -0.059 RESID 73 (H): C 171.662 171.662 173.777 -2.115 RESID 73 (H): CA 53.085 53.085 52.139 0.946 RESID 73 (H): CB 28.462 28.462 28.311 0.151 RESID 73 (H): H 7.550 7.550 7.829 -0.279 RESID 74 (P): HA 4.744 4.744 4.388 0.356 RESID 74 (P): C 176.973 176.973 176.913 0.060 RESID 74 (P): CA 65.121 65.121 63.896 1.225 RESID 74 (P): CB 31.743 31.743 32.558 -0.815 RESID 75 (T): N 109.710 109.710 109.223 0.487 RESID 75 (T): HA 4.799 4.799 4.668 0.131 RESID 75 (T): C 174.104 174.104 174.702 -0.598 RESID 75 (T): CA 58.430 58.430 59.299 -0.869 RESID 75 (T): CB 71.148 71.148 72.133 -0.985 RESID 75 (T): H 7.495 7.495 7.368 0.127 RESID 76 (I): N 123.173 123.173 121.781 1.392 RESID 76 (I): HA 3.722 3.722 3.715 0.007 RESID 76 (I): C 179.258 179.258 177.454 1.804 RESID 76 (I): CA 65.894 65.894 65.571 0.323 RESID 76 (I): CB 37.014 37.014 37.784 -0.770 RESID 76 (I): H 9.386 9.386 8.371 1.015 RESID 77 (D): N 123.849 123.849 120.050 3.799 RESID 77 (D): HA 4.338 4.338 4.254 0.084 RESID 77 (D): C 178.211 178.211 177.670 0.541 RESID 77 (D): CA 58.388 58.388 57.494 0.894 RESID 77 (D): CB 40.090 40.090 40.610 -0.520 RESID 77 (D): H 9.561 9.561 8.377 1.184 RESID 78 (A): N 123.718 123.718 121.813 1.905 RESID 78 (A): HA 4.183 4.183 4.008 0.175 RESID 78 (A): C 180.705 180.705 179.649 1.056 RESID 78 (A): CA 54.837 54.837 54.804 0.033 RESID 78 (A): CB 18.918 18.918 18.450 0.468 RESID 78 (A): H 8.441 8.441 7.429 1.012 RESID 79 (L): N 121.699 121.699 119.877 1.822 RESID 79 (L): HA 3.955 3.955 4.086 -0.131 RESID 79 (L): C 178.243 178.243 178.853 -0.610 RESID 79 (L): CA 58.153 58.153 57.442 0.711 RESID 79 (L): CB 41.845 41.845 41.047 0.798 RESID 79 (L): H 8.961 8.961 7.976 0.985 RESID 80 (S): N 113.533 113.533 114.552 -1.019 RESID 80 (S): HA 4.477 4.477 4.207 0.270 RESID 80 (S): C 175.479 175.479 176.999 -1.520 RESID 80 (S): CA 58.342 58.342 62.236 -3.894 RESID 80 (S): CB 62.825 62.825 62.678 0.147 RESID 80 (S): H 8.573 8.573 8.952 -0.379 RESID 81 (T): N 117.244 117.244 119.211 -1.967 RESID 81 (T): HA 4.202 4.202 3.972 0.230 RESID 81 (T): C 176.420 176.420 176.357 0.063 RESID 81 (T): CA 68.943 68.943 66.594 2.349 RESID 81 (T): CB 66.779 66.779 68.458 -1.679 RESID 81 (T): H 7.717 7.717 7.974 -0.257 RESID 82 (A): N 123.805 123.805 124.478 -0.673 RESID 82 (A): HA 4.046 4.046 4.020 0.026 RESID 82 (A): C 180.264 180.264 179.210 1.054 RESID 82 (A): CA 54.738 54.738 55.138 -0.400 RESID 82 (A): CB 17.419 17.419 18.351 -0.932 RESID 82 (A): H 7.807 7.807 8.068 -0.261 RESID 83 (L): N 118.447 118.447 120.147 -1.700 RESID 83 (L): HA 3.924 3.924 4.075 -0.151 RESID 83 (L): C 178.602 178.602 179.497 -0.895 RESID 83 (L): CA 57.688 57.688 57.612 0.076 RESID 83 (L): CB 42.501 42.501 42.296 0.205 RESID 83 (L): H 8.296 8.296 8.271 0.025 RESID 84 (V): N 117.009 117.009 119.167 -2.158 RESID 84 (V): HA 3.605 3.605 3.646 -0.041 RESID 84 (V): C 177.903 177.903 177.470 0.433 RESID 84 (V): CA 66.418 66.418 65.103 1.315 RESID 84 (V): CB 31.357 31.357 31.283 0.074 RESID 84 (V): H 7.891 7.891 8.720 -0.829 RESID 85 (A): N 120.913 120.913 122.358 -1.445 RESID 85 (A): HA 4.170 4.170 4.258 -0.088 RESID 85 (A): C 179.937 179.937 180.069 -0.132 RESID 85 (A): CA 54.618 54.618 54.932 -0.314 RESID 85 (A): CB 18.111 18.111 18.384 -0.273 RESID 85 (A): H 7.479 7.479 7.840 -0.361 RESID 86 (E): N 116.850 116.850 118.248 -1.398 RESID 86 (E): HA 4.182 4.182 4.072 0.110 RESID 86 (E): C 178.085 178.085 177.582 0.503 RESID 86 (E): CA 57.388 57.388 58.663 -1.274 RESID 86 (E): CB 29.520 29.520 29.312 0.207 RESID 86 (E): H 7.705 7.705 7.780 -0.075 RESID 87 (L): N 119.107 119.107 115.447 3.660 RESID 87 (L): HA 4.188 4.188 4.477 -0.289 RESID 87 (L): C 177.554 177.554 175.845 1.709 RESID 87 (L): CA 56.027 56.027 54.407 1.620 RESID 87 (L): CB 42.003 42.003 43.499 -1.496 RESID 87 (L): H 7.832 7.832 7.828 0.004 RESID 88 (R): N 119.046 119.046 120.374 -1.328 RESID 88 (R): HA 4.336 4.336 4.536 -0.200 RESID 88 (R): C 176.360 176.360 176.071 0.289 RESID 88 (R): CA 56.529 56.529 55.526 1.003 RESID 88 (R): CB 30.599 30.599 31.850 -1.251 RESID 88 (R): H 7.922 7.922 7.773 0.149 RESID 89 (S): N 116.398 116.398 123.314 -6.916 RESID 89 (S): HA 4.441 4.441 4.379 0.062 RESID 89 (S): C 173.377 173.377 174.672 -1.295 RESID 89 (S): CA 58.396 58.396 59.910 -1.514 RESID 89 (S): CB 64.055 64.055 63.554 0.501 RESID 89 (S): H 8.051 8.051 8.793 -0.742 N HA C CA CB H RESID 4 (S): -3.823 0.013 -0.671 0.854 -0.556 -0.037 RESID 5 (D): -5.006 0.093 -0.357 -1.380 0.367 -0.287 RESID 6 (L): 11.528 -0.186 2.181 0.231 -0.626 0.443 RESID 7 (S): -0.613 0.187 0.250 -0.884 1.429 -0.059 RESID 8 (T): 4.603 0.638 1.161 -1.968 1.766 -0.433 RESID 9 (A): 3.771 -0.283 -0.059 1.119 -1.292 0.008 RESID 10 (P): ----- 0.207 -0.070 -0.016 -0.263 ----- RESID 11 (T): -5.537 -0.219 -0.663 -0.652 -0.076 -0.421 RESID 12 (L): -1.607 -0.033 0.442 -0.357 0.642 -0.057 RESID 13 (D): -1.872 -0.030 -0.628 -0.220 0.912 -0.516 RESID 14 (S): -0.936 0.127 0.931 0.118 -0.368 0.438 RESID 15 (L): 1.469 -0.057 -0.685 0.325 1.229 0.196 RESID 16 (R): -0.427 -0.011 -0.643 1.678 0.714 0.334 RESID 17 (V): 0.781 -0.150 0.417 0.430 1.111 -0.364 RESID 18 (W): -1.985 -0.192 1.815 2.002 0.660 -0.196 RESID 19 (L): -1.326 1.394 -0.065 0.965 2.041 1.592 RESID 20 (V): 0.519 -0.258 -0.254 1.729 -0.010 0.834 RESID 21 (D): -1.530 -0.070 1.254 -0.343 -0.232 -0.855 RESID 22 (C): 3.172 -0.276 1.119 -1.364 -0.041 0.168 RESID 23 (V): 0.395 -0.115 -0.335 0.618 0.310 0.936 RESID 24 (A): -0.539 -0.273 0.584 0.577 -0.748 0.291 RESID 25 (G): 20.599 ----- 0.708 -0.071 ----- -0.050 RESID 26 (H): -1.796 -0.018 -0.889 0.554 -0.739 -0.149 RESID 27 (L): -1.998 0.235 -1.141 -0.812 -0.751 -0.162 RESID 28 (G): 3.126 ----- -0.265 1.416 ----- -0.465 RESID 29 (L): -1.401 0.301 -0.814 -2.103 3.130 0.381 RESID 30 (D): -0.116 -0.198 1.100 -0.369 -0.293 -0.121 RESID 31 (A): -21.487 -0.352 -0.559 0.404 -0.029 0.333 RESID 32 (A): -3.204 -0.087 0.867 -0.604 0.305 -0.168 RESID 33 (T): -1.631 -0.324 -0.107 1.017 -0.231 0.296 RESID 34 (I): -1.748 -0.340 -1.417 -1.471 -1.393 -0.729 RESID 35 (A): -8.825 0.398 1.091 -1.631 1.211 -0.028 RESID 36 (T): -2.636 0.241 -2.118 -1.472 -1.330 0.581 RESID 37 (D): -1.797 -0.065 0.160 -0.852 -0.132 0.369 RESID 38 (L): -0.022 0.173 -0.224 -0.135 -1.952 -1.327 RESID 39 (P): ----- -0.357 1.203 0.977 -0.415 ----- RESID 40 (L): 9.912 0.107 1.172 -0.021 1.974 1.002 RESID 41 (T): -0.925 0.214 1.747 -1.455 0.032 -0.081 RESID 42 (S): 1.646 0.176 -1.291 0.255 0.012 0.535 RESID 43 (Y): -0.717 0.364 -1.713 -0.668 1.032 -0.072 RESID 44 (G): 20.755 ----- -0.178 -0.980 ----- -0.563 RESID 45 (L): 1.626 -0.291 -2.201 2.217 -0.456 -0.355 RESID 46 (D): 3.341 0.268 -0.443 -1.451 0.577 -0.624 RESID 47 (S): -1.152 -0.208 -0.577 0.390 -0.668 0.036 RESID 48 (V): 5.777 -0.225 2.522 1.088 0.066 -0.406 RESID 49 (Y): -0.762 0.355 1.324 -1.334 0.808 0.914 RESID 50 (A): -1.392 -0.137 -0.582 0.908 0.591 0.747 RESID 51 (L): -1.893 0.253 0.893 -0.210 -0.425 0.157 RESID 52 (S): 1.662 0.313 0.469 -0.601 -0.308 0.237 RESID 53 (I): 0.643 0.027 -0.185 0.690 1.106 -0.464 RESID 54 (A): -0.147 -0.016 -0.506 0.680 -0.003 -0.303 RESID 55 (A): -2.136 0.139 1.292 0.481 -0.212 0.237 RESID 56 (E): -0.718 0.401 1.062 0.473 -0.310 0.032 RESID 57 (L): 3.089 -0.425 -1.228 -0.808 0.013 0.211 RESID 58 (E): 0.623 0.080 0.415 0.822 0.966 0.300 RESID 59 (D): -1.632 0.095 -0.622 0.189 1.242 -0.318 RESID 60 (H): -1.767 0.026 -0.316 -0.683 -0.031 0.493 RESID 61 (L): -3.743 -0.136 -0.123 -0.002 3.003 0.922 RESID 62 (D): 0.434 0.225 -0.431 -0.672 0.004 0.317 RESID 63 (V): -1.620 0.024 0.642 0.095 0.254 -0.163 RESID 64 (S): -0.281 -0.253 -0.322 0.869 -0.355 0.070 RESID 65 (L): 0.388 -0.096 -0.553 -0.407 0.956 0.661 RESID 66 (D): 3.661 -0.177 -0.225 0.152 -0.547 0.321 RESID 67 (P): ----- -0.065 -0.686 -0.837 0.296 ----- RESID 68 (T): -2.015 0.077 -0.498 -0.288 0.269 0.069 RESID 69 (L): 1.998 0.217 0.909 1.255 0.845 0.371 RESID 70 (I): -2.717 0.174 -1.153 -2.270 -0.243 0.091 RESID 71 (W): 2.771 0.076 1.164 0.306 0.022 -0.160 RESID 72 (D): -2.069 -0.205 -0.899 -0.423 -0.844 0.286 RESID 73 (H): -1.417 -0.059 -2.115 0.946 0.151 -0.279 RESID 74 (P): ----- 0.356 0.060 1.225 -0.815 ----- RESID 75 (T): 0.487 0.131 -0.598 -0.869 -0.985 0.127 RESID 76 (I): 1.392 0.007 1.804 0.323 -0.770 1.015 RESID 77 (D): 3.799 0.084 0.541 0.894 -0.520 1.184 RESID 78 (A): 1.905 0.175 1.056 0.033 0.468 1.012 RESID 79 (L): 1.822 -0.131 -0.610 0.711 0.798 0.985 RESID 80 (S): -1.019 0.270 -1.520 -3.894 0.147 -0.379 RESID 81 (T): -1.967 0.230 0.063 2.349 -1.679 -0.257 RESID 82 (A): -0.673 0.026 1.054 -0.400 -0.932 -0.261 RESID 83 (L): -1.700 -0.151 -0.895 0.076 0.205 0.025 RESID 84 (V): -2.158 -0.041 0.433 1.315 0.074 -0.829 RESID 85 (A): -1.445 -0.088 -0.132 -0.314 -0.273 -0.361 RESID 86 (E): -1.398 0.110 0.503 -1.274 0.207 -0.075 RESID 87 (L): 3.660 -0.289 1.709 1.620 -1.496 0.004 RESID 88 (R): -1.328 -0.200 0.289 1.003 -1.251 0.149 RESID 89 (S): -6.916 0.062 -1.295 -1.514 0.501 -0.742 DATA CS_STAT_INFO N RMS: 5.002 ppm Count: 82 Average Difference: -0.046 +/- 5.033 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 90 Average Difference: -0.048 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.996 ppm Count: 87 Average Difference: -0.039 +/- 1.001 ppm DATA CS_STAT_INFO CA RMS: 1.095 ppm Count: 87 Average Difference: 0.006 +/- 1.101 ppm DATA CS_STAT_INFO CB RMS: 0.930 ppm Count: 84 Average Difference: -0.089 +/- 0.931 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 82 Average Difference: -0.080 +/- 0.520 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.433 4.433 4.803 -0.370 RESID 3 (M): C 176.329 176.329 175.689 0.640 RESID 3 (M): CA 55.845 55.845 54.925 0.920 RESID 3 (M): CB 32.364 32.364 33.731 -1.367 RESID 4 (S): N 116.189 116.189 118.887 -2.698 RESID 4 (S): HA 4.405 4.405 4.637 -0.232 RESID 4 (S): C 174.319 174.319 174.218 0.101 RESID 4 (S): CA 58.848 58.848 57.913 0.936 RESID 4 (S): CB 63.741 63.741 64.420 -0.679 RESID 4 (S): H 8.371 8.371 8.513 -0.142 RESID 5 (D): N 121.631 121.631 121.347 0.284 RESID 5 (D): HA 4.631 4.631 4.508 0.123 RESID 5 (D): C 176.127 176.127 177.677 -1.550 RESID 5 (D): CA 54.410 54.410 55.745 -1.335 RESID 5 (D): CB 41.073 41.073 40.438 0.635 RESID 5 (D): H 8.350 8.350 8.431 -0.081 RESID 6 (L): N 122.230 122.230 115.244 6.986 RESID 6 (L): HA 4.325 4.325 4.344 -0.019 RESID 6 (L): C 177.530 177.530 178.017 -0.487 RESID 6 (L): CA 55.216 55.216 56.631 -1.415 RESID 6 (L): CB 41.936 41.936 41.623 0.313 RESID 6 (L): H 8.136 8.136 7.745 0.391 RESID 7 (S): N 117.472 117.472 113.649 3.823 RESID 7 (S): HA 4.394 4.394 4.085 0.309 RESID 7 (S): C 174.615 174.615 175.017 -0.402 RESID 7 (S): CA 58.950 58.950 60.910 -1.960 RESID 7 (S): CB 63.710 63.710 62.470 1.240 RESID 7 (S): H 8.407 8.407 8.505 -0.098 RESID 8 (T): N 113.875 113.875 112.853 1.022 RESID 8 (T): HA 4.566 4.566 4.467 0.099 RESID 8 (T): C 173.995 173.995 172.663 1.332 RESID 8 (T): CA 61.772 61.772 62.015 -0.243 RESID 8 (T): CB 69.595 69.595 70.294 -0.699 RESID 8 (T): H 7.920 7.920 8.259 -0.339 RESID 9 (A): N 126.484 126.484 124.980 1.504 RESID 9 (A): HA 4.537 4.537 4.808 -0.271 RESID 9 (A): C 174.855 174.855 175.221 -0.366 RESID 9 (A): CA 50.848 50.848 50.019 0.829 RESID 9 (A): CB 18.062 18.062 19.232 -1.170 RESID 9 (A): H 8.177 8.177 7.522 0.655 RESID 10 (P): HA 4.538 4.538 4.394 0.144 RESID 10 (P): C 176.362 176.362 176.011 0.351 RESID 10 (P): CA 62.879 62.879 62.584 0.295 RESID 10 (P): CB 31.840 31.840 32.141 -0.301 RESID 11 (T): N 110.399 110.399 116.950 -6.551 RESID 11 (T): HA 4.399 4.399 4.653 -0.254 RESID 11 (T): C 175.097 175.097 175.817 -0.720 RESID 11 (T): CA 60.273 60.273 60.852 -0.580 RESID 11 (T): CB 71.369 71.369 71.752 -0.383 RESID 11 (T): H 7.945 7.945 8.860 -0.915 RESID 12 (L): N 122.488 122.488 123.867 -1.379 RESID 12 (L): HA 3.922 3.922 3.926 -0.004 RESID 12 (L): C 178.399 178.399 178.054 0.345 RESID 12 (L): CA 58.947 58.947 59.793 -0.846 RESID 12 (L): CB 42.006 42.006 41.259 0.747 RESID 12 (L): H 8.802 8.802 8.853 -0.051 RESID 13 (D): N 115.249 115.249 118.002 -2.753 RESID 13 (D): HA 4.406 4.406 4.478 -0.072 RESID 13 (D): C 178.443 178.443 178.805 -0.362 RESID 13 (D): CA 57.507 57.507 57.523 -0.016 RESID 13 (D): CB 40.704 40.704 39.611 1.093 RESID 13 (D): H 8.316 8.316 8.704 -0.388 RESID 14 (S): N 115.362 115.362 115.964 -0.602 RESID 14 (S): HA 4.327 4.327 4.294 0.033 RESID 14 (S): C 177.578 177.578 176.646 0.932 RESID 14 (S): CA 61.326 61.326 61.001 0.325 RESID 14 (S): CB 62.795 62.795 63.129 -0.334 RESID 14 (S): H 7.997 7.997 8.085 -0.088 RESID 15 (L): N 125.243 125.243 123.493 1.750 RESID 15 (L): HA 4.354 4.354 4.338 0.016 RESID 15 (L): C 178.061 178.061 178.850 -0.789 RESID 15 (L): CA 57.951 57.951 57.745 0.206 RESID 15 (L): CB 42.171 42.171 41.637 0.534 RESID 15 (L): H 8.351 8.351 8.613 -0.262 RESID 16 (R): N 119.501 119.501 119.926 -0.425 RESID 16 (R): HA 3.894 3.894 3.897 -0.003 RESID 16 (R): C 177.873 177.873 178.427 -0.554 RESID 16 (R): CA 61.062 61.062 59.458 1.604 RESID 16 (R): CB 30.629 30.629 29.905 0.724 RESID 16 (R): H 8.492 8.492 8.350 0.142 RESID 17 (V): N 116.369 116.369 115.455 0.914 RESID 17 (V): HA 3.625 3.625 3.755 -0.130 RESID 17 (V): C 177.909 177.909 177.499 0.410 RESID 17 (V): CA 66.311 66.311 65.835 0.476 RESID 17 (V): CB 32.004 32.004 30.812 1.192 RESID 17 (V): H 7.669 7.669 7.942 -0.273 RESID 18 (W): N 120.931 120.931 122.873 -1.942 RESID 18 (W): HA 4.105 4.105 4.265 -0.160 RESID 18 (W): C 179.322 179.322 177.449 1.873 RESID 18 (W): CA 62.090 62.090 60.082 2.008 RESID 18 (W): CB 29.281 29.281 28.599 0.682 RESID 18 (W): H 7.897 7.897 8.107 -0.210 RESID 19 (L): N 119.716 119.716 120.894 -1.178 RESID 19 (L): HA 3.792 3.792 2.291 1.501 RESID 19 (L): C 178.608 178.608 178.743 -0.135 RESID 19 (L): CA 58.306 58.306 57.601 0.705 RESID 19 (L): CB 43.542 43.542 41.356 2.186 RESID 19 (L): H 9.081 9.081 7.528 1.553 RESID 20 (V): N 120.030 120.030 119.180 0.850 RESID 20 (V): HA 3.255 3.255 3.471 -0.216 RESID 20 (V): C 177.019 177.019 177.289 -0.270 RESID 20 (V): CA 67.717 67.717 66.006 1.711 RESID 20 (V): CB 31.267 31.267 31.195 0.072 RESID 20 (V): H 8.352 8.352 7.490 0.862 RESID 21 (D): N 118.576 118.576 120.025 -1.449 RESID 21 (D): HA 4.194 4.194 4.240 -0.046 RESID 21 (D): C 179.001 179.001 177.819 1.182 RESID 21 (D): CA 57.423 57.423 57.303 0.120 RESID 21 (D): CB 40.153 40.153 40.100 0.053 RESID 21 (D): H 7.483 7.483 8.393 -0.910 RESID 22 (C): N 121.824 121.824 118.707 3.117 RESID 22 (C): HA 3.764 3.764 3.816 -0.052 RESID 22 (C): C 178.089 178.089 176.615 1.474 RESID 22 (C): CA 61.882 61.882 62.848 -0.966 RESID 22 (C): CB 26.883 26.883 26.569 0.314 RESID 22 (C): H 8.203 8.203 8.014 0.189 RESID 23 (V): N 120.075 120.075 120.031 0.044 RESID 23 (V): HA 3.355 3.355 3.536 -0.181 RESID 23 (V): C 177.280 177.280 177.865 -0.585 RESID 23 (V): CA 67.315 67.315 65.595 1.720 RESID 23 (V): CB 31.574 31.574 30.441 1.133 RESID 23 (V): H 8.716 8.716 7.605 1.111 RESID 24 (A): N 121.336 121.336 122.556 -1.220 RESID 24 (A): HA 3.617 3.617 3.835 -0.218 RESID 24 (A): C 180.241 180.241 179.499 0.742 RESID 24 (A): CA 56.165 56.165 55.306 0.859 RESID 24 (A): CB 17.269 17.269 18.107 -0.838 RESID 24 (A): H 8.720 8.720 8.210 0.510 RESID 25 (G): N 127.230 127.230 106.220 21.010 RESID 25 (G): C 176.751 176.751 175.986 0.765 RESID 25 (G): CA 46.725 46.725 46.704 0.021 RESID 25 (G): H 7.999 7.999 7.847 0.152 RESID 26 (H): N 118.391 118.391 118.948 -0.557 RESID 26 (H): HA 4.320 4.320 4.330 -0.010 RESID 26 (H): C 176.194 176.194 177.159 -0.965 RESID 26 (H): CA 59.195 59.195 58.162 1.033 RESID 26 (H): CB 29.148 29.148 29.881 -0.733 RESID 26 (H): H 7.777 7.777 7.684 0.093 RESID 27 (L): N 115.175 115.175 117.036 -1.861 RESID 27 (L): HA 4.050 4.050 4.230 -0.180 RESID 27 (L): C 176.896 176.896 178.311 -1.415 RESID 27 (L): CA 54.956 54.956 55.879 -0.923 RESID 27 (L): CB 42.363 42.363 42.822 -0.459 RESID 27 (L): H 7.955 7.955 8.283 -0.328 RESID 28 (G): N 109.489 109.489 106.347 3.142 RESID 28 (G): C 174.510 174.510 174.770 -0.260 RESID 28 (G): CA 46.760 46.760 45.415 1.345 RESID 28 (G): H 7.768 7.768 8.282 -0.514 RESID 29 (L): N 118.747 118.747 120.111 -1.364 RESID 29 (L): HA 4.595 4.595 4.293 0.302 RESID 29 (L): C 175.604 175.604 176.475 -0.871 RESID 29 (L): CA 52.510 52.510 54.619 -2.109 RESID 29 (L): CB 45.600 45.600 42.415 3.185 RESID 29 (L): H 7.883 7.883 7.475 0.408 RESID 30 (D): N 119.300 119.300 119.504 -0.204 RESID 30 (D): HA 4.483 4.483 4.657 -0.174 RESID 30 (D): C 178.020 178.020 177.025 0.995 RESID 30 (D): CA 53.754 53.754 54.162 -0.408 RESID 30 (D): CB 41.508 41.508 41.859 -0.351 RESID 30 (D): H 8.339 8.339 8.472 -0.133 RESID 31 (A): N 107.440 107.440 128.880 -21.440 RESID 31 (A): HA 3.628 3.628 3.952 -0.324 RESID 31 (A): C 178.446 178.446 178.877 -0.431 RESID 31 (A): CA 55.454 55.454 55.021 0.433 RESID 31 (A): CB 18.717 18.717 18.781 -0.064 RESID 31 (A): H 9.073 9.073 8.684 0.389 RESID 32 (A): N 117.027 117.027 118.148 -1.121 RESID 32 (A): HA 4.124 4.124 4.248 -0.124 RESID 32 (A): C 178.812 178.812 178.371 0.441 RESID 32 (A): CA 53.841 53.841 53.989 -0.148 RESID 32 (A): CB 18.597 18.597 18.642 -0.045 RESID 32 (A): H 8.371 8.371 8.262 0.109 RESID 33 (T): N 107.351 107.351 108.592 -1.241 RESID 33 (T): HA 4.314 4.314 4.619 -0.305 RESID 33 (T): C 174.256 174.256 174.330 -0.074 RESID 33 (T): CA 61.934 61.934 60.724 1.210 RESID 33 (T): CB 69.812 69.812 70.198 -0.386 RESID 33 (T): H 7.870 7.870 7.512 0.358 RESID 34 (I): N 122.110 122.110 122.428 -0.318 RESID 34 (I): HA 3.641 3.641 4.047 -0.406 RESID 34 (I): C 174.236 174.236 176.257 -2.021 RESID 34 (I): CA 60.686 60.686 62.414 -1.728 RESID 34 (I): CB 36.987 36.987 38.364 -1.377 RESID 34 (I): H 7.006 7.006 7.780 -0.774 RESID 35 (A): N 107.070 107.070 117.242 -10.172 RESID 35 (A): HA 4.763 4.763 4.352 0.411 RESID 35 (A): C 179.475 179.475 178.451 1.024 RESID 35 (A): CA 50.806 50.806 52.337 -1.530 RESID 35 (A): CB 20.294 20.294 18.465 1.829 RESID 35 (A): H 8.445 8.445 8.214 0.231 RESID 36 (T): N 112.131 112.131 114.563 -2.432 RESID 36 (T): HA 4.124 4.124 3.848 0.276 RESID 36 (T): C 173.072 173.072 175.061 -1.989 RESID 36 (T): CA 64.129 64.129 66.030 -1.901 RESID 36 (T): CB 67.363 67.363 68.737 -1.374 RESID 36 (T): H 9.005 9.005 8.493 0.512 RESID 37 (D): N 116.976 116.976 117.527 -0.551 RESID 37 (D): HA 4.752 4.752 4.675 0.077 RESID 37 (D): C 175.440 175.440 176.215 -0.775 RESID 37 (D): CA 52.265 52.265 54.287 -2.022 RESID 37 (D): CB 40.676 40.676 40.482 0.194 RESID 37 (D): H 8.599 8.599 8.627 -0.028 RESID 38 (L): N 120.576 120.576 121.923 -1.347 RESID 38 (L): HA 4.966 4.966 4.771 0.195 RESID 38 (L): C 174.342 174.342 175.211 -0.869 RESID 38 (L): CA 51.765 51.765 51.864 -0.099 RESID 38 (L): CB 43.470 43.470 42.765 0.705 RESID 38 (L): H 6.888 6.888 7.871 -0.983 RESID 39 (P): HA 4.326 4.326 4.625 -0.299 RESID 39 (P): C 179.463 179.463 177.895 1.568 RESID 39 (P): CA 62.686 62.686 61.932 0.754 RESID 39 (P): CB 32.013 32.013 32.224 -0.211 RESID 40 (L): N 124.956 124.956 114.586 10.370 RESID 40 (L): HA 4.293 4.293 3.713 0.580 RESID 40 (L): C 179.437 179.437 178.231 1.206 RESID 40 (L): CA 57.933 57.933 57.728 0.205 RESID 40 (L): CB 42.555 42.555 40.001 2.554 RESID 40 (L): H 9.138 9.138 8.055 1.083 RESID 41 (T): N 110.392 110.392 111.387 -0.995 RESID 41 (T): HA 4.291 4.291 3.973 0.318 RESID 41 (T): C 178.361 178.361 176.813 1.548 RESID 41 (T): CA 64.361 64.361 66.112 -1.751 RESID 41 (T): CB 68.141 68.141 67.765 0.376 RESID 41 (T): H 8.111 8.111 8.163 -0.052 RESID 42 (S): N 119.740 119.740 118.735 1.005 RESID 42 (S): HA 4.271 4.271 4.071 0.200 RESID 42 (S): C 174.329 174.329 176.276 -1.947 RESID 42 (S): CA 61.374 61.374 60.861 0.513 RESID 42 (S): CB 62.709 62.709 62.555 0.154 RESID 42 (S): H 8.185 8.185 7.648 0.537 RESID 43 (Y): N 118.040 118.040 118.843 -0.803 RESID 43 (Y): HA 4.684 4.684 4.357 0.327 RESID 43 (Y): C 175.130 175.130 176.843 -1.713 RESID 43 (Y): CA 57.491 57.491 57.353 0.138 RESID 43 (Y): CB 39.154 39.154 37.960 1.194 RESID 43 (Y): H 7.306 7.306 7.270 0.036 RESID 44 (G): N 128.440 128.440 107.587 20.853 RESID 44 (G): C 174.473 174.473 174.406 0.067 RESID 44 (G): CA 44.749 44.749 45.780 -1.031 RESID 44 (G): H 7.581 7.581 8.271 -0.690 RESID 45 (L): N 119.632 119.632 118.242 1.390 RESID 45 (L): HA 4.062 4.062 4.394 -0.332 RESID 45 (L): C 174.242 174.242 176.544 -2.302 RESID 45 (L): CA 56.991 56.991 55.145 1.845 RESID 45 (L): CB 42.355 42.355 42.605 -0.250 RESID 45 (L): H 7.186 7.186 7.328 -0.142 RESID 46 (D): N 125.972 125.972 123.373 2.599 RESID 46 (D): HA 4.948 4.948 4.707 0.241 RESID 46 (D): C 176.681 176.681 177.539 -0.858 RESID 46 (D): CA 52.602 52.602 53.123 -0.521 RESID 46 (D): CB 42.627 42.627 42.453 0.174 RESID 46 (D): H 7.639 7.639 8.426 -0.787 RESID 47 (S): N 114.070 114.070 116.798 -2.728 RESID 47 (S): HA 4.258 4.258 4.543 -0.285 RESID 47 (S): C 175.752 175.752 176.291 -0.539 RESID 47 (S): CA 62.092 62.092 61.983 0.109 RESID 47 (S): CB 62.795 62.795 63.215 -0.420 RESID 47 (S): H 8.689 8.689 8.776 -0.087 RESID 48 (V): N 122.568 122.568 117.017 5.551 RESID 48 (V): HA 3.718 3.718 3.985 -0.267 RESID 48 (V): C 179.567 179.567 177.140 2.427 RESID 48 (V): CA 66.184 66.184 64.588 1.596 RESID 48 (V): CB 31.441 31.441 30.817 0.625 RESID 48 (V): H 7.601 7.601 8.057 -0.456 RESID 49 (Y): N 120.689 120.689 122.073 -1.384 RESID 49 (Y): HA 4.449 4.449 4.122 0.327 RESID 49 (Y): C 178.575 178.575 176.859 1.716 RESID 49 (Y): CA 60.553 60.553 61.767 -1.214 RESID 49 (Y): CB 38.878 38.878 38.404 0.473 RESID 49 (Y): H 8.656 8.656 7.624 1.032 RESID 50 (A): N 120.368 120.368 121.929 -1.561 RESID 50 (A): HA 3.755 3.755 3.879 -0.124 RESID 50 (A): C 178.950 178.950 179.264 -0.314 RESID 50 (A): CA 55.923 55.923 55.023 0.900 RESID 50 (A): CB 18.301 18.301 17.601 0.700 RESID 50 (A): H 8.610 8.610 7.918 0.692 RESID 51 (L): N 117.217 117.217 119.149 -1.932 RESID 51 (L): HA 4.087 4.087 3.926 0.161 RESID 51 (L): C 179.836 179.836 178.557 1.279 RESID 51 (L): CA 57.982 57.982 58.417 -0.435 RESID 51 (L): CB 41.649 41.649 41.761 -0.112 RESID 51 (L): H 7.777 7.777 7.562 0.215 RESID 52 (S): N 116.010 116.010 114.029 1.981 RESID 52 (S): HA 4.322 4.322 4.030 0.292 RESID 52 (S): C 177.047 177.047 176.545 0.502 RESID 52 (S): CA 61.819 61.819 61.324 0.495 RESID 52 (S): CB 62.775 62.775 62.751 0.024 RESID 52 (S): H 7.698 7.698 7.501 0.197 RESID 53 (I): N 122.233 122.233 121.741 0.492 RESID 53 (I): HA 3.568 3.568 3.520 0.048 RESID 53 (I): C 177.401 177.401 177.552 -0.151 RESID 53 (I): CA 64.772 64.772 63.844 0.928 RESID 53 (I): CB 37.757 37.757 36.663 1.094 RESID 53 (I): H 8.123 8.123 8.200 -0.077 RESID 54 (A): N 121.615 121.615 121.907 -0.292 RESID 54 (A): HA 3.903 3.903 3.898 0.005 RESID 54 (A): C 178.862 178.862 179.442 -0.580 RESID 54 (A): CA 55.935 55.935 55.325 0.610 RESID 54 (A): CB 17.757 17.757 17.831 -0.073 RESID 54 (A): H 8.237 8.237 8.584 -0.347 RESID 55 (A): N 118.798 118.798 120.446 -1.648 RESID 55 (A): HA 4.294 4.294 3.989 0.305 RESID 55 (A): C 180.737 180.737 179.410 1.327 RESID 55 (A): CA 54.997 54.997 54.756 0.241 RESID 55 (A): CB 18.034 18.034 18.230 -0.196 RESID 55 (A): H 7.852 7.852 7.686 0.166 RESID 56 (E): N 119.441 119.441 120.001 -0.560 RESID 56 (E): HA 4.307 4.307 4.164 0.143 RESID 56 (E): C 180.105 180.105 179.235 0.870 RESID 56 (E): CA 59.537 59.537 59.012 0.525 RESID 56 (E): CB 29.437 29.437 29.480 -0.043 RESID 56 (E): H 7.884 7.884 7.787 0.097 RESID 57 (L): N 121.936 121.936 119.769 2.167 RESID 57 (L): HA 3.921 3.921 4.324 -0.403 RESID 57 (L): C 178.628 178.628 179.915 -1.287 RESID 57 (L): CA 58.266 58.266 59.132 -0.866 RESID 57 (L): CB 42.326 42.326 42.224 0.102 RESID 57 (L): H 8.620 8.620 8.558 0.062 RESID 58 (E): N 119.453 119.453 118.858 0.595 RESID 58 (E): HA 4.021 4.021 3.990 0.031 RESID 58 (E): C 179.471 179.471 179.156 0.315 RESID 58 (E): CA 59.998 59.998 59.211 0.787 RESID 58 (E): CB 29.703 29.703 28.845 0.858 RESID 58 (E): H 8.481 8.481 8.226 0.255 RESID 59 (D): N 117.533 117.533 119.422 -1.889 RESID 59 (D): HA 4.475 4.475 4.443 0.032 RESID 59 (D): C 177.832 177.832 178.642 -0.810 RESID 59 (D): CA 56.730 56.730 56.738 -0.008 RESID 59 (D): CB 41.579 41.579 40.475 1.104 RESID 59 (D): H 7.768 7.768 8.255 -0.487 RESID 60 (H): N 116.220 116.220 117.872 -1.652 RESID 60 (H): HA 4.407 4.407 4.345 0.062 RESID 60 (H): C 175.797 175.797 176.077 -0.280 RESID 60 (H): CA 58.155 58.155 58.744 -0.589 RESID 60 (H): CB 29.910 29.910 30.075 -0.165 RESID 60 (H): H 8.276 8.276 7.831 0.445 RESID 61 (L): N 115.186 115.186 116.504 -1.318 RESID 61 (L): HA 4.182 4.182 4.286 -0.104 RESID 61 (L): C 175.794 175.794 176.039 -0.245 RESID 61 (L): CA 54.363 54.363 53.797 0.566 RESID 61 (L): CB 43.226 43.226 40.227 2.999 RESID 61 (L): H 8.210 8.210 7.312 0.898 RESID 62 (D): N 119.028 119.028 118.879 0.149 RESID 62 (D): HA 4.429 4.429 4.279 0.150 RESID 62 (D): C 174.610 174.610 175.315 -0.705 RESID 62 (D): CA 54.914 54.914 55.693 -0.779 RESID 62 (D): CB 39.379 39.379 39.074 0.305 RESID 62 (D): H 8.019 8.019 7.673 0.346 RESID 63 (V): N 110.967 110.967 112.303 -1.336 RESID 63 (V): HA 4.526 4.526 4.484 0.042 RESID 63 (V): C 174.227 174.227 173.465 0.762 RESID 63 (V): CA 59.196 59.196 59.737 -0.541 RESID 63 (V): CB 35.518 35.518 36.072 -0.554 RESID 63 (V): H 7.394 7.394 7.595 -0.201 RESID 64 (S): N 116.252 116.252 115.661 0.591 RESID 64 (S): HA 4.648 4.648 5.050 -0.402 RESID 64 (S): C 174.091 174.091 174.005 0.086 RESID 64 (S): CA 57.416 57.416 56.722 0.694 RESID 64 (S): CB 63.835 63.835 64.578 -0.743 RESID 64 (S): H 8.214 8.214 7.880 0.334 RESID 65 (L): N 125.917 125.917 124.557 1.360 RESID 65 (L): HA 4.548 4.548 4.850 -0.302 RESID 65 (L): C 175.819 175.819 176.524 -0.705 RESID 65 (L): CA 53.530 53.530 53.955 -0.425 RESID 65 (L): CB 44.310 44.310 43.828 0.483 RESID 65 (L): H 9.101 9.101 8.578 0.523 RESID 66 (D): N 124.439 124.439 121.066 3.373 RESID 66 (D): HA 4.812 4.812 5.005 -0.193 RESID 66 (D): C 175.761 175.761 175.514 0.247 RESID 66 (D): CA 51.788 51.788 51.818 -0.030 RESID 66 (D): CB 42.170 42.170 42.535 -0.365 RESID 66 (D): H 8.514 8.514 8.357 0.157 RESID 67 (P): HA 4.215 4.215 4.336 -0.121 RESID 67 (P): C 177.725 177.725 178.766 -1.041 RESID 67 (P): CA 64.891 64.891 65.933 -1.042 RESID 67 (P): CB 32.124 32.124 31.933 0.191 RESID 68 (T): N 110.689 110.689 112.356 -1.667 RESID 68 (T): HA 4.340 4.340 4.287 0.053 RESID 68 (T): C 175.675 175.675 175.976 -0.301 RESID 68 (T): CA 64.362 64.362 65.249 -0.887 RESID 68 (T): CB 69.016 69.016 68.280 0.736 RESID 68 (T): H 8.459 8.459 8.179 0.280 RESID 69 (L): N 122.728 122.728 120.998 1.730 RESID 69 (L): HA 4.211 4.211 4.196 0.015 RESID 69 (L): C 178.891 178.891 177.989 0.902 RESID 69 (L): CA 58.293 58.293 57.096 1.197 RESID 69 (L): CB 42.727 42.727 41.941 0.786 RESID 69 (L): H 7.808 7.808 7.546 0.262 RESID 70 (I): N 115.781 115.781 118.562 -2.781 RESID 70 (I): HA 3.728 3.728 3.561 0.167 RESID 70 (I): C 175.998 175.998 177.102 -1.104 RESID 70 (I): CA 63.215 63.215 65.539 -2.324 RESID 70 (I): CB 37.580 37.580 37.813 -0.233 RESID 70 (I): H 7.651 7.651 7.565 0.086 RESID 71 (W): N 118.548 118.548 115.898 2.650 RESID 71 (W): HA 4.501 4.501 4.416 0.085 RESID 71 (W): C 177.869 177.869 176.631 1.238 RESID 71 (W): CA 57.874 57.874 57.776 0.098 RESID 71 (W): CB 29.419 29.419 29.232 0.187 RESID 71 (W): H 7.207 7.207 7.422 -0.215 RESID 72 (D): N 116.858 116.858 117.492 -0.634 RESID 72 (D): HA 4.465 4.465 4.694 -0.229 RESID 72 (D): C 176.148 176.148 176.897 -0.749 RESID 72 (D): CA 55.103 55.103 55.812 -0.709 RESID 72 (D): CB 40.701 40.701 41.308 -0.607 RESID 72 (D): H 8.070 8.070 7.837 0.233 RESID 73 (H): N 116.676 116.676 116.497 0.179 RESID 73 (H): HA 4.967 4.967 5.099 -0.132 RESID 73 (H): C 171.662 171.662 173.875 -2.213 RESID 73 (H): CA 53.085 53.085 52.057 1.028 RESID 73 (H): CB 28.462 28.462 29.250 -0.788 RESID 73 (H): H 7.550 7.550 7.846 -0.296 RESID 74 (P): HA 4.744 4.744 4.385 0.359 RESID 74 (P): C 176.973 176.973 176.732 0.241 RESID 74 (P): CA 65.121 65.121 63.701 1.420 RESID 74 (P): CB 31.743 31.743 32.504 -0.761 RESID 75 (T): N 109.710 109.710 109.023 0.687 RESID 75 (T): HA 4.799 4.799 4.648 0.151 RESID 75 (T): C 174.104 174.104 174.556 -0.452 RESID 75 (T): CA 58.430 58.430 59.304 -0.874 RESID 75 (T): CB 71.148 71.148 72.133 -0.985 RESID 75 (T): H 7.495 7.495 7.338 0.157 RESID 76 (I): N 123.173 123.173 122.235 0.938 RESID 76 (I): HA 3.722 3.722 3.683 0.039 RESID 76 (I): C 179.258 179.258 177.489 1.769 RESID 76 (I): CA 65.894 65.894 65.737 0.157 RESID 76 (I): CB 37.014 37.014 37.702 -0.688 RESID 76 (I): H 9.386 9.386 8.259 1.127 RESID 77 (D): N 123.849 123.849 120.216 3.633 RESID 77 (D): HA 4.338 4.338 4.271 0.067 RESID 77 (D): C 178.211 178.211 177.644 0.567 RESID 77 (D): CA 58.388 58.388 57.433 0.955 RESID 77 (D): CB 40.090 40.090 40.478 -0.388 RESID 77 (D): H 9.561 9.561 8.050 1.511 RESID 78 (A): N 123.718 123.718 121.959 1.759 RESID 78 (A): HA 4.183 4.183 4.073 0.110 RESID 78 (A): C 180.705 180.705 179.801 0.904 RESID 78 (A): CA 54.837 54.837 54.864 -0.027 RESID 78 (A): CB 18.918 18.918 18.532 0.386 RESID 78 (A): H 8.441 8.441 7.399 1.042 RESID 79 (L): N 121.699 121.699 119.813 1.886 RESID 79 (L): HA 3.955 3.955 4.082 -0.127 RESID 79 (L): C 178.243 178.243 178.794 -0.551 RESID 79 (L): CA 58.153 58.153 57.453 0.701 RESID 79 (L): CB 41.845 41.845 41.159 0.686 RESID 79 (L): H 8.961 8.961 8.261 0.700 RESID 80 (S): N 113.533 113.533 114.690 -1.157 RESID 80 (S): HA 4.477 4.477 4.155 0.322 RESID 80 (S): C 175.479 175.479 176.755 -1.276 RESID 80 (S): CA 58.342 58.342 61.807 -3.465 RESID 80 (S): CB 62.825 62.825 62.885 -0.059 RESID 80 (S): H 8.573 8.573 8.943 -0.370 RESID 81 (T): N 117.244 117.244 119.672 -2.428 RESID 81 (T): HA 4.202 4.202 3.883 0.319 RESID 81 (T): C 176.420 176.420 176.640 -0.220 RESID 81 (T): CA 68.943 68.943 66.591 2.352 RESID 81 (T): CB 66.779 66.779 68.642 -1.863 RESID 81 (T): H 7.717 7.717 7.868 -0.151 RESID 82 (A): N 123.805 123.805 124.111 -0.306 RESID 82 (A): HA 4.046 4.046 4.128 -0.082 RESID 82 (A): C 180.264 180.264 179.292 0.972 RESID 82 (A): CA 54.738 54.738 54.936 -0.198 RESID 82 (A): CB 17.419 17.419 18.143 -0.724 RESID 82 (A): H 7.807 7.807 7.810 -0.003 RESID 83 (L): N 118.447 118.447 119.905 -1.458 RESID 83 (L): HA 3.924 3.924 4.054 -0.130 RESID 83 (L): C 178.602 178.602 179.510 -0.908 RESID 83 (L): CA 57.688 57.688 57.632 0.056 RESID 83 (L): CB 42.501 42.501 42.285 0.216 RESID 83 (L): H 8.296 8.296 8.182 0.114 RESID 84 (V): N 117.009 117.009 119.018 -2.009 RESID 84 (V): HA 3.605 3.605 3.627 -0.022 RESID 84 (V): C 177.903 177.903 177.084 0.819 RESID 84 (V): CA 66.418 66.418 65.326 1.092 RESID 84 (V): CB 31.357 31.357 31.892 -0.535 RESID 84 (V): H 7.891 7.891 8.561 -0.670 RESID 85 (A): N 120.913 120.913 122.061 -1.148 RESID 85 (A): HA 4.170 4.170 4.059 0.111 RESID 85 (A): C 179.937 179.937 179.789 0.148 RESID 85 (A): CA 54.618 54.618 55.214 -0.596 RESID 85 (A): CB 18.111 18.111 18.037 0.074 RESID 85 (A): H 7.479 7.479 7.828 -0.349 RESID 86 (E): N 116.850 116.850 117.913 -1.063 RESID 86 (E): HA 4.182 4.182 4.107 0.075 RESID 86 (E): C 178.085 178.085 177.621 0.464 RESID 86 (E): CA 57.388 57.388 58.472 -1.084 RESID 86 (E): CB 29.520 29.520 29.246 0.274 RESID 86 (E): H 7.705 7.705 7.803 -0.098 RESID 87 (L): N 119.107 119.107 117.774 1.333 RESID 87 (L): HA 4.188 4.188 4.380 -0.192 RESID 87 (L): C 177.554 177.554 177.933 -0.379 RESID 87 (L): CA 56.027 56.027 55.668 0.359 RESID 87 (L): CB 42.003 42.003 42.458 -0.455 RESID 87 (L): H 7.832 7.832 7.848 -0.017 RESID 88 (R): N 119.046 119.046 119.293 -0.247 RESID 88 (R): HA 4.336 4.336 4.301 0.035 RESID 88 (R): C 176.360 176.360 176.750 -0.390 RESID 88 (R): CA 56.529 56.529 57.620 -1.091 RESID 88 (R): CB 30.599 30.599 30.301 0.298 RESID 88 (R): H 7.922 7.922 8.229 -0.307 RESID 89 (S): N 116.398 116.398 112.545 3.853 RESID 89 (S): HA 4.441 4.441 4.508 -0.067 RESID 89 (S): C 173.377 173.377 173.425 -0.048 RESID 89 (S): CA 58.396 58.396 57.625 0.771 RESID 89 (S): CB 64.055 64.055 63.069 0.986 RESID 89 (S): H 8.051 8.051 7.688 0.363 N HA C CA CB H RESID 4 (S): -2.698 -0.232 0.101 0.936 -0.679 -0.142 RESID 5 (D): 0.284 0.123 -1.550 -1.335 0.635 -0.081 RESID 6 (L): 6.986 -0.019 -0.487 -1.415 0.313 0.391 RESID 7 (S): 3.823 0.309 -0.402 -1.960 1.240 -0.098 RESID 8 (T): 1.022 0.099 1.332 -0.243 -0.699 -0.339 RESID 9 (A): 1.504 -0.271 -0.366 0.829 -1.170 0.655 RESID 10 (P): ----- 0.144 0.351 0.295 -0.301 ----- RESID 11 (T): -6.551 -0.254 -0.720 -0.580 -0.383 -0.915 RESID 12 (L): -1.379 -0.004 0.345 -0.846 0.747 -0.051 RESID 13 (D): -2.753 -0.072 -0.362 -0.016 1.093 -0.388 RESID 14 (S): -0.602 0.033 0.932 0.325 -0.334 -0.088 RESID 15 (L): 1.750 0.016 -0.789 0.206 0.534 -0.262 RESID 16 (R): -0.425 -0.003 -0.554 1.604 0.724 0.142 RESID 17 (V): 0.914 -0.130 0.410 0.476 1.192 -0.273 RESID 18 (W): -1.942 -0.160 1.873 2.008 0.682 -0.210 RESID 19 (L): -1.178 1.501 -0.135 0.705 2.186 1.553 RESID 20 (V): 0.850 -0.216 -0.270 1.711 0.072 0.862 RESID 21 (D): -1.449 -0.046 1.182 0.120 0.053 -0.910 RESID 22 (C): 3.117 -0.052 1.474 -0.966 0.314 0.189 RESID 23 (V): 0.044 -0.181 -0.585 1.720 1.133 1.111 RESID 24 (A): -1.220 -0.218 0.742 0.859 -0.838 0.510 RESID 25 (G): 21.010 ----- 0.765 0.021 ----- 0.152 RESID 26 (H): -0.557 -0.010 -0.965 1.033 -0.733 0.093 RESID 27 (L): -1.861 -0.180 -1.415 -0.923 -0.459 -0.328 RESID 28 (G): 3.142 ----- -0.260 1.345 ----- -0.514 RESID 29 (L): -1.364 0.302 -0.871 -2.109 3.185 0.408 RESID 30 (D): -0.204 -0.174 0.995 -0.408 -0.351 -0.133 RESID 31 (A): -21.440 -0.324 -0.431 0.433 -0.064 0.389 RESID 32 (A): -1.121 -0.124 0.441 -0.148 -0.045 0.109 RESID 33 (T): -1.241 -0.305 -0.074 1.210 -0.386 0.358 RESID 34 (I): -0.318 -0.406 -2.021 -1.728 -1.377 -0.774 RESID 35 (A): -10.172 0.411 1.024 -1.530 1.829 0.231 RESID 36 (T): -2.432 0.276 -1.989 -1.901 -1.374 0.512 RESID 37 (D): -0.551 0.077 -0.775 -2.022 0.194 -0.028 RESID 38 (L): -1.347 0.195 -0.869 -0.099 0.705 -0.983 RESID 39 (P): ----- -0.299 1.568 0.754 -0.211 ----- RESID 40 (L): 10.370 0.580 1.206 0.205 2.554 1.083 RESID 41 (T): -0.995 0.318 1.548 -1.751 0.376 -0.052 RESID 42 (S): 1.005 0.200 -1.947 0.513 0.154 0.537 RESID 43 (Y): -0.803 0.327 -1.713 0.138 1.194 0.036 RESID 44 (G): 20.853 ----- 0.067 -1.031 ----- -0.690 RESID 45 (L): 1.390 -0.332 -2.302 1.845 -0.250 -0.142 RESID 46 (D): 2.599 0.241 -0.858 -0.521 0.174 -0.787 RESID 47 (S): -2.728 -0.285 -0.539 0.109 -0.420 -0.087 RESID 48 (V): 5.551 -0.267 2.427 1.596 0.625 -0.456 RESID 49 (Y): -1.384 0.327 1.716 -1.214 0.473 1.032 RESID 50 (A): -1.561 -0.124 -0.314 0.900 0.700 0.692 RESID 51 (L): -1.932 0.161 1.279 -0.435 -0.112 0.215 RESID 52 (S): 1.981 0.292 0.502 0.495 0.024 0.197 RESID 53 (I): 0.492 0.048 -0.151 0.928 1.094 -0.077 RESID 54 (A): -0.292 0.005 -0.580 0.610 -0.073 -0.347 RESID 55 (A): -1.648 0.305 1.327 0.241 -0.196 0.166 RESID 56 (E): -0.560 0.143 0.870 0.525 -0.043 0.097 RESID 57 (L): 2.167 -0.403 -1.287 -0.866 0.102 0.062 RESID 58 (E): 0.595 0.031 0.315 0.787 0.858 0.255 RESID 59 (D): -1.889 0.032 -0.810 -0.008 1.104 -0.487 RESID 60 (H): -1.652 0.062 -0.280 -0.589 -0.165 0.445 RESID 61 (L): -1.318 -0.104 -0.245 0.566 2.999 0.898 RESID 62 (D): 0.149 0.150 -0.705 -0.779 0.305 0.346 RESID 63 (V): -1.336 0.042 0.762 -0.541 -0.554 -0.201 RESID 64 (S): 0.591 -0.402 0.086 0.694 -0.743 0.334 RESID 65 (L): 1.360 -0.302 -0.705 -0.425 0.483 0.523 RESID 66 (D): 3.373 -0.193 0.247 -0.030 -0.365 0.157 RESID 67 (P): ----- -0.121 -1.041 -1.042 0.191 ----- RESID 68 (T): -1.667 0.053 -0.301 -0.887 0.736 0.280 RESID 69 (L): 1.730 0.015 0.902 1.197 0.786 0.262 RESID 70 (I): -2.781 0.167 -1.104 -2.324 -0.233 0.086 RESID 71 (W): 2.650 0.085 1.238 0.098 0.187 -0.215 RESID 72 (D): -0.634 -0.229 -0.749 -0.709 -0.607 0.233 RESID 73 (H): 0.179 -0.132 -2.213 1.028 -0.788 -0.296 RESID 74 (P): ----- 0.359 0.241 1.420 -0.761 ----- RESID 75 (T): 0.687 0.151 -0.452 -0.874 -0.985 0.157 RESID 76 (I): 0.938 0.039 1.769 0.157 -0.688 1.127 RESID 77 (D): 3.633 0.067 0.567 0.955 -0.388 1.511 RESID 78 (A): 1.759 0.110 0.904 -0.027 0.386 1.042 RESID 79 (L): 1.886 -0.127 -0.551 0.701 0.686 0.700 RESID 80 (S): -1.157 0.322 -1.276 -3.465 -0.059 -0.370 RESID 81 (T): -2.428 0.319 -0.220 2.352 -1.863 -0.151 RESID 82 (A): -0.306 -0.082 0.972 -0.198 -0.724 -0.003 RESID 83 (L): -1.458 -0.130 -0.908 0.056 0.216 0.114 RESID 84 (V): -2.009 -0.022 0.819 1.092 -0.535 -0.670 RESID 85 (A): -1.148 0.111 0.148 -0.596 0.074 -0.349 RESID 86 (E): -1.063 0.075 0.464 -1.084 0.274 -0.098 RESID 87 (L): 1.333 -0.192 -0.379 0.359 -0.455 -0.017 RESID 88 (R): -0.247 0.035 -0.390 -1.091 0.298 -0.307 RESID 89 (S): 3.853 -0.067 -0.048 0.771 0.986 0.363 DATA CS_STAT_INFO N RMS: 4.803 ppm Count: 82 Average Difference: -0.241 +/- 4.827 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 90 Average Difference: -0.037 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 1.012 ppm Count: 87 Average Difference: 0.039 +/- 1.017 ppm DATA CS_STAT_INFO CA RMS: 1.100 ppm Count: 87 Average Difference: 0.010 +/- 1.106 ppm DATA CS_STAT_INFO CB RMS: 0.917 ppm Count: 84 Average Difference: -0.156 +/- 0.909 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 82 Average Difference: -0.101 +/- 0.525 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.433 4.433 4.483 -0.050 RESID 3 (M): C 176.329 176.329 175.320 1.009 RESID 3 (M): CA 55.845 55.845 54.567 1.278 RESID 3 (M): CB 32.364 32.364 31.783 0.581 RESID 4 (S): N 116.189 116.189 118.207 -2.018 RESID 4 (S): HA 4.405 4.405 4.715 -0.310 RESID 4 (S): C 174.319 174.319 174.696 -0.377 RESID 4 (S): CA 58.848 58.848 58.509 0.339 RESID 4 (S): CB 63.741 63.741 64.228 -0.487 RESID 4 (S): H 8.371 8.371 7.853 0.518 RESID 5 (D): N 121.631 121.631 122.539 -0.908 RESID 5 (D): HA 4.631 4.631 4.836 -0.205 RESID 5 (D): C 176.127 176.127 177.157 -1.030 RESID 5 (D): CA 54.410 54.410 53.871 0.539 RESID 5 (D): CB 41.073 41.073 41.359 -0.286 RESID 5 (D): H 8.350 8.350 8.810 -0.460 RESID 6 (L): N 122.230 122.230 120.400 1.830 RESID 6 (L): HA 4.325 4.325 4.085 0.240 RESID 6 (L): C 177.530 177.530 176.935 0.595 RESID 6 (L): CA 55.216 55.216 56.809 -1.593 RESID 6 (L): CB 41.936 41.936 42.353 -0.417 RESID 6 (L): H 8.136 8.136 8.215 -0.079 RESID 7 (S): N 117.472 117.472 108.331 9.141 RESID 7 (S): HA 4.394 4.394 4.422 -0.028 RESID 7 (S): C 174.615 174.615 173.955 0.660 RESID 7 (S): CA 58.950 58.950 58.369 0.581 RESID 7 (S): CB 63.710 63.710 63.469 0.241 RESID 7 (S): H 8.407 8.407 7.928 0.479 RESID 8 (T): N 113.875 113.875 112.102 1.773 RESID 8 (T): HA 4.566 4.566 3.987 0.579 RESID 8 (T): C 173.995 173.995 173.126 0.869 RESID 8 (T): CA 61.772 61.772 63.410 -1.637 RESID 8 (T): CB 69.595 69.595 67.977 1.618 RESID 8 (T): H 7.920 7.920 8.244 -0.324 RESID 9 (A): N 126.484 126.484 123.551 2.933 RESID 9 (A): HA 4.537 4.537 4.768 -0.231 RESID 9 (A): C 174.855 174.855 175.232 -0.377 RESID 9 (A): CA 50.848 50.848 50.590 0.258 RESID 9 (A): CB 18.062 18.062 19.505 -1.443 RESID 9 (A): H 8.177 8.177 7.321 0.856 RESID 10 (P): HA 4.538 4.538 4.441 0.097 RESID 10 (P): C 176.362 176.362 176.013 0.349 RESID 10 (P): CA 62.879 62.879 62.550 0.329 RESID 10 (P): CB 31.840 31.840 32.620 -0.780 RESID 11 (T): N 110.399 110.399 116.866 -6.467 RESID 11 (T): HA 4.399 4.399 4.583 -0.184 RESID 11 (T): C 175.097 175.097 175.764 -0.667 RESID 11 (T): CA 60.273 60.273 60.982 -0.709 RESID 11 (T): CB 71.369 71.369 71.609 -0.240 RESID 11 (T): H 7.945 7.945 8.764 -0.819 RESID 12 (L): N 122.488 122.488 124.401 -1.913 RESID 12 (L): HA 3.922 3.922 3.976 -0.054 RESID 12 (L): C 178.399 178.399 178.146 0.253 RESID 12 (L): CA 58.947 58.947 59.596 -0.649 RESID 12 (L): CB 42.006 42.006 41.360 0.646 RESID 12 (L): H 8.802 8.802 8.884 -0.082 RESID 13 (D): N 115.249 115.249 117.264 -2.015 RESID 13 (D): HA 4.406 4.406 4.479 -0.073 RESID 13 (D): C 178.443 178.443 178.926 -0.483 RESID 13 (D): CA 57.507 57.507 57.684 -0.177 RESID 13 (D): CB 40.704 40.704 39.620 1.084 RESID 13 (D): H 8.316 8.316 8.702 -0.386 RESID 14 (S): N 115.362 115.362 116.417 -1.055 RESID 14 (S): HA 4.327 4.327 4.311 0.016 RESID 14 (S): C 177.578 177.578 176.596 0.982 RESID 14 (S): CA 61.326 61.326 61.151 0.175 RESID 14 (S): CB 62.795 62.795 63.232 -0.437 RESID 14 (S): H 7.997 7.997 7.398 0.599 RESID 15 (L): N 125.243 125.243 123.363 1.880 RESID 15 (L): HA 4.354 4.354 4.336 0.018 RESID 15 (L): C 178.061 178.061 178.879 -0.818 RESID 15 (L): CA 57.951 57.951 57.743 0.208 RESID 15 (L): CB 42.171 42.171 41.609 0.562 RESID 15 (L): H 8.351 8.351 8.639 -0.288 RESID 16 (R): N 119.501 119.501 120.047 -0.546 RESID 16 (R): HA 3.894 3.894 3.971 -0.077 RESID 16 (R): C 177.873 177.873 178.525 -0.652 RESID 16 (R): CA 61.062 61.062 59.399 1.663 RESID 16 (R): CB 30.629 30.629 29.919 0.710 RESID 16 (R): H 8.492 8.492 8.267 0.225 RESID 17 (V): N 116.369 116.369 115.884 0.485 RESID 17 (V): HA 3.625 3.625 3.816 -0.191 RESID 17 (V): C 177.909 177.909 177.614 0.295 RESID 17 (V): CA 66.311 66.311 65.229 1.082 RESID 17 (V): CB 32.004 32.004 30.744 1.260 RESID 17 (V): H 7.669 7.669 7.847 -0.178 RESID 18 (W): N 120.931 120.931 122.047 -1.116 RESID 18 (W): HA 4.105 4.105 4.258 -0.153 RESID 18 (W): C 179.322 179.322 177.630 1.692 RESID 18 (W): CA 62.090 62.090 59.856 2.234 RESID 18 (W): CB 29.281 29.281 28.582 0.699 RESID 18 (W): H 7.897 7.897 8.201 -0.304 RESID 19 (L): N 119.716 119.716 120.998 -1.282 RESID 19 (L): HA 3.792 3.792 2.275 1.517 RESID 19 (L): C 178.608 178.608 178.766 -0.158 RESID 19 (L): CA 58.306 58.306 57.600 0.706 RESID 19 (L): CB 43.542 43.542 41.384 2.158 RESID 19 (L): H 9.081 9.081 7.506 1.575 RESID 20 (V): N 120.030 120.030 119.038 0.992 RESID 20 (V): HA 3.255 3.255 3.460 -0.205 RESID 20 (V): C 177.019 177.019 177.134 -0.115 RESID 20 (V): CA 67.717 67.717 66.081 1.636 RESID 20 (V): CB 31.267 31.267 31.198 0.069 RESID 20 (V): H 8.352 8.352 7.502 0.850 RESID 21 (D): N 118.576 118.576 119.938 -1.362 RESID 21 (D): HA 4.194 4.194 4.247 -0.053 RESID 21 (D): C 179.001 179.001 177.814 1.187 RESID 21 (D): CA 57.423 57.423 57.160 0.263 RESID 21 (D): CB 40.153 40.153 40.185 -0.032 RESID 21 (D): H 7.483 7.483 8.271 -0.788 RESID 22 (C): N 121.824 121.824 118.897 2.927 RESID 22 (C): HA 3.764 3.764 3.817 -0.053 RESID 22 (C): C 178.089 178.089 176.520 1.569 RESID 22 (C): CA 61.882 61.882 62.660 -0.778 RESID 22 (C): CB 26.883 26.883 26.814 0.069 RESID 22 (C): H 8.203 8.203 7.931 0.272 RESID 23 (V): N 120.075 120.075 121.983 -1.908 RESID 23 (V): HA 3.355 3.355 3.574 -0.219 RESID 23 (V): C 177.280 177.280 177.663 -0.383 RESID 23 (V): CA 67.315 67.315 66.806 0.509 RESID 23 (V): CB 31.574 31.574 31.179 0.395 RESID 23 (V): H 8.716 8.716 7.607 1.109 RESID 24 (A): N 121.336 121.336 122.126 -0.790 RESID 24 (A): HA 3.617 3.617 3.789 -0.172 RESID 24 (A): C 180.241 180.241 179.404 0.837 RESID 24 (A): CA 56.165 56.165 55.344 0.821 RESID 24 (A): CB 17.269 17.269 17.944 -0.675 RESID 24 (A): H 8.720 8.720 8.173 0.547 RESID 25 (G): N 127.230 127.230 106.128 21.102 RESID 25 (G): C 176.751 176.751 175.977 0.774 RESID 25 (G): CA 46.725 46.725 46.694 0.031 RESID 25 (G): H 7.999 7.999 7.843 0.156 RESID 26 (H): N 118.391 118.391 118.926 -0.535 RESID 26 (H): HA 4.320 4.320 4.344 -0.024 RESID 26 (H): C 176.194 176.194 177.313 -1.119 RESID 26 (H): CA 59.195 59.195 58.209 0.986 RESID 26 (H): CB 29.148 29.148 29.544 -0.396 RESID 26 (H): H 7.777 7.777 7.582 0.195 RESID 27 (L): N 115.175 115.175 116.982 -1.807 RESID 27 (L): HA 4.050 4.050 4.253 -0.203 RESID 27 (L): C 176.896 176.896 178.325 -1.429 RESID 27 (L): CA 54.956 54.956 55.831 -0.875 RESID 27 (L): CB 42.363 42.363 42.814 -0.451 RESID 27 (L): H 7.955 7.955 8.291 -0.336 RESID 28 (G): N 109.489 109.489 106.272 3.217 RESID 28 (G): C 174.510 174.510 174.770 -0.260 RESID 28 (G): CA 46.760 46.760 45.350 1.410 RESID 28 (G): H 7.768 7.768 8.299 -0.531 RESID 29 (L): N 118.747 118.747 119.759 -1.012 RESID 29 (L): HA 4.595 4.595 4.283 0.312 RESID 29 (L): C 175.604 175.604 176.304 -0.700 RESID 29 (L): CA 52.510 52.510 54.384 -1.874 RESID 29 (L): CB 45.600 45.600 42.428 3.172 RESID 29 (L): H 7.883 7.883 7.429 0.454 RESID 30 (D): N 119.300 119.300 119.289 0.011 RESID 30 (D): HA 4.483 4.483 4.575 -0.092 RESID 30 (D): C 178.020 178.020 176.847 1.173 RESID 30 (D): CA 53.754 53.754 53.592 0.162 RESID 30 (D): CB 41.508 41.508 42.468 -0.960 RESID 30 (D): H 8.339 8.339 8.396 -0.057 RESID 31 (A): N 107.440 107.440 130.440 -23.000 RESID 31 (A): HA 3.628 3.628 3.973 -0.345 RESID 31 (A): C 178.446 178.446 178.664 -0.218 RESID 31 (A): CA 55.454 55.454 54.769 0.685 RESID 31 (A): CB 18.717 18.717 18.705 0.012 RESID 31 (A): H 9.073 9.073 8.737 0.336 RESID 32 (A): N 117.027 117.027 119.034 -2.007 RESID 32 (A): HA 4.124 4.124 4.157 -0.033 RESID 32 (A): C 178.812 178.812 178.189 0.623 RESID 32 (A): CA 53.841 53.841 54.221 -0.380 RESID 32 (A): CB 18.597 18.597 19.081 -0.484 RESID 32 (A): H 8.371 8.371 8.488 -0.117 RESID 33 (T): N 107.351 107.351 108.407 -1.056 RESID 33 (T): HA 4.314 4.314 4.628 -0.314 RESID 33 (T): C 174.256 174.256 174.778 -0.522 RESID 33 (T): CA 61.934 61.934 60.320 1.614 RESID 33 (T): CB 69.812 69.812 69.811 0.001 RESID 33 (T): H 7.870 7.870 7.491 0.379 RESID 34 (I): N 122.110 122.110 122.864 -0.754 RESID 34 (I): HA 3.641 3.641 3.982 -0.341 RESID 34 (I): C 174.236 174.236 175.300 -1.064 RESID 34 (I): CA 60.686 60.686 62.149 -1.463 RESID 34 (I): CB 36.987 36.987 38.515 -1.528 RESID 34 (I): H 7.006 7.006 7.616 -0.610 RESID 35 (A): N 107.070 107.070 115.327 -8.257 RESID 35 (A): HA 4.763 4.763 4.421 0.342 RESID 35 (A): C 179.475 179.475 178.757 0.718 RESID 35 (A): CA 50.806 50.806 52.255 -1.449 RESID 35 (A): CB 20.294 20.294 18.910 1.384 RESID 35 (A): H 8.445 8.445 8.257 0.188 RESID 36 (T): N 112.131 112.131 114.947 -2.816 RESID 36 (T): HA 4.124 4.124 3.886 0.238 RESID 36 (T): C 173.072 173.072 174.844 -1.772 RESID 36 (T): CA 64.129 64.129 66.066 -1.937 RESID 36 (T): CB 67.363 67.363 68.484 -1.121 RESID 36 (T): H 9.005 9.005 8.575 0.430 RESID 37 (D): N 116.976 116.976 116.446 0.530 RESID 37 (D): HA 4.752 4.752 4.635 0.117 RESID 37 (D): C 175.440 175.440 176.634 -1.194 RESID 37 (D): CA 52.265 52.265 54.239 -1.974 RESID 37 (D): CB 40.676 40.676 40.439 0.237 RESID 37 (D): H 8.599 8.599 8.589 0.010 RESID 38 (L): N 120.576 120.576 122.089 -1.513 RESID 38 (L): HA 4.966 4.966 4.777 0.189 RESID 38 (L): C 174.342 174.342 175.177 -0.835 RESID 38 (L): CA 51.765 51.765 51.871 -0.106 RESID 38 (L): CB 43.470 43.470 42.674 0.796 RESID 38 (L): H 6.888 6.888 7.870 -0.982 RESID 39 (P): HA 4.326 4.326 4.644 -0.318 RESID 39 (P): C 179.463 179.463 178.075 1.388 RESID 39 (P): CA 62.686 62.686 62.076 0.610 RESID 39 (P): CB 32.013 32.013 32.343 -0.329 RESID 40 (L): N 124.956 124.956 115.414 9.542 RESID 40 (L): HA 4.293 4.293 3.522 0.771 RESID 40 (L): C 179.437 179.437 177.894 1.543 RESID 40 (L): CA 57.933 57.933 57.219 0.714 RESID 40 (L): CB 42.555 42.555 40.908 1.647 RESID 40 (L): H 9.138 9.138 7.869 1.269 RESID 41 (T): N 110.392 110.392 115.604 -5.212 RESID 41 (T): HA 4.291 4.291 3.903 0.388 RESID 41 (T): C 178.361 178.361 176.439 1.922 RESID 41 (T): CA 64.361 64.361 66.343 -1.982 RESID 41 (T): CB 68.141 68.141 67.640 0.501 RESID 41 (T): H 8.111 8.111 7.970 0.141 RESID 42 (S): N 119.740 119.740 117.428 2.312 RESID 42 (S): HA 4.271 4.271 4.088 0.183 RESID 42 (S): C 174.329 174.329 176.316 -1.987 RESID 42 (S): CA 61.374 61.374 60.973 0.401 RESID 42 (S): CB 62.709 62.709 62.915 -0.206 RESID 42 (S): H 8.185 8.185 7.554 0.631 RESID 43 (Y): N 118.040 118.040 118.761 -0.721 RESID 43 (Y): HA 4.684 4.684 4.364 0.320 RESID 43 (Y): C 175.130 175.130 176.651 -1.521 RESID 43 (Y): CA 57.491 57.491 56.642 0.848 RESID 43 (Y): CB 39.154 39.154 37.853 1.300 RESID 43 (Y): H 7.306 7.306 7.131 0.175 RESID 44 (G): N 128.440 128.440 107.821 20.619 RESID 44 (G): C 174.473 174.473 174.500 -0.027 RESID 44 (G): CA 44.749 44.749 45.814 -1.065 RESID 44 (G): H 7.581 7.581 8.278 -0.697 RESID 45 (L): N 119.632 119.632 117.186 2.446 RESID 45 (L): HA 4.062 4.062 4.368 -0.306 RESID 45 (L): C 174.242 174.242 176.699 -2.457 RESID 45 (L): CA 56.991 56.991 54.945 2.046 RESID 45 (L): CB 42.355 42.355 42.439 -0.084 RESID 45 (L): H 7.186 7.186 7.324 -0.138 RESID 46 (D): N 125.972 125.972 121.954 4.018 RESID 46 (D): HA 4.948 4.948 4.690 0.258 RESID 46 (D): C 176.681 176.681 177.240 -0.559 RESID 46 (D): CA 52.602 52.602 53.633 -1.031 RESID 46 (D): CB 42.627 42.627 42.476 0.151 RESID 46 (D): H 7.639 7.639 8.352 -0.713 RESID 47 (S): N 114.070 114.070 116.363 -2.293 RESID 47 (S): HA 4.258 4.258 4.417 -0.159 RESID 47 (S): C 175.752 175.752 176.160 -0.408 RESID 47 (S): CA 62.092 62.092 61.189 0.903 RESID 47 (S): CB 62.795 62.795 63.398 -0.603 RESID 47 (S): H 8.689 8.689 8.715 -0.026 RESID 48 (V): N 122.568 122.568 120.630 1.938 RESID 48 (V): HA 3.718 3.718 3.834 -0.116 RESID 48 (V): C 179.567 179.567 176.977 2.590 RESID 48 (V): CA 66.184 66.184 65.019 1.165 RESID 48 (V): CB 31.441 31.441 31.485 -0.044 RESID 48 (V): H 7.601 7.601 8.065 -0.464 RESID 49 (Y): N 120.689 120.689 121.345 -0.656 RESID 49 (Y): HA 4.449 4.449 4.063 0.386 RESID 49 (Y): C 178.575 178.575 176.868 1.707 RESID 49 (Y): CA 60.553 60.553 61.946 -1.393 RESID 49 (Y): CB 38.878 38.878 38.119 0.759 RESID 49 (Y): H 8.656 8.656 7.689 0.967 RESID 50 (A): N 120.368 120.368 121.810 -1.442 RESID 50 (A): HA 3.755 3.755 3.853 -0.098 RESID 50 (A): C 178.950 178.950 179.343 -0.393 RESID 50 (A): CA 55.923 55.923 55.059 0.865 RESID 50 (A): CB 18.301 18.301 17.625 0.676 RESID 50 (A): H 8.610 8.610 7.844 0.766 RESID 51 (L): N 117.217 117.217 118.932 -1.715 RESID 51 (L): HA 4.087 4.087 3.908 0.179 RESID 51 (L): C 179.836 179.836 178.592 1.244 RESID 51 (L): CA 57.982 57.982 58.490 -0.508 RESID 51 (L): CB 41.649 41.649 41.717 -0.068 RESID 51 (L): H 7.777 7.777 7.660 0.117 RESID 52 (S): N 116.010 116.010 114.253 1.757 RESID 52 (S): HA 4.322 4.322 4.102 0.220 RESID 52 (S): C 177.047 177.047 176.822 0.225 RESID 52 (S): CA 61.819 61.819 61.316 0.503 RESID 52 (S): CB 62.775 62.775 62.707 0.068 RESID 52 (S): H 7.698 7.698 7.533 0.165 RESID 53 (I): N 122.233 122.233 122.507 -0.274 RESID 53 (I): HA 3.568 3.568 3.558 0.010 RESID 53 (I): C 177.401 177.401 177.921 -0.520 RESID 53 (I): CA 64.772 64.772 64.007 0.765 RESID 53 (I): CB 37.757 37.757 36.633 1.124 RESID 53 (I): H 8.123 8.123 8.399 -0.276 RESID 54 (A): N 121.615 121.615 122.479 -0.864 RESID 54 (A): HA 3.903 3.903 3.776 0.127 RESID 54 (A): C 178.862 178.862 179.110 -0.248 RESID 54 (A): CA 55.935 55.935 55.191 0.745 RESID 54 (A): CB 17.757 17.757 17.915 -0.158 RESID 54 (A): H 8.237 8.237 8.508 -0.271 RESID 55 (A): N 118.798 118.798 120.759 -1.961 RESID 55 (A): HA 4.294 4.294 4.202 0.092 RESID 55 (A): C 180.737 180.737 179.902 0.835 RESID 55 (A): CA 54.997 54.997 54.540 0.457 RESID 55 (A): CB 18.034 18.034 18.419 -0.385 RESID 55 (A): H 7.852 7.852 7.631 0.221 RESID 56 (E): N 119.441 119.441 119.571 -0.130 RESID 56 (E): HA 4.307 4.307 4.030 0.277 RESID 56 (E): C 180.105 180.105 179.091 1.014 RESID 56 (E): CA 59.537 59.537 59.252 0.285 RESID 56 (E): CB 29.437 29.437 29.608 -0.171 RESID 56 (E): H 7.884 7.884 7.803 0.081 RESID 57 (L): N 121.936 121.936 119.240 2.696 RESID 57 (L): HA 3.921 3.921 4.022 -0.101 RESID 57 (L): C 178.628 178.628 179.435 -0.807 RESID 57 (L): CA 58.266 58.266 59.239 -0.973 RESID 57 (L): CB 42.326 42.326 41.946 0.381 RESID 57 (L): H 8.620 8.620 8.427 0.193 RESID 58 (E): N 119.453 119.453 118.796 0.657 RESID 58 (E): HA 4.021 4.021 3.864 0.157 RESID 58 (E): C 179.471 179.471 178.743 0.728 RESID 58 (E): CA 59.998 59.998 59.321 0.677 RESID 58 (E): CB 29.703 29.703 28.712 0.991 RESID 58 (E): H 8.481 8.481 8.179 0.302 RESID 59 (D): N 117.533 117.533 119.504 -1.971 RESID 59 (D): HA 4.475 4.475 4.440 0.035 RESID 59 (D): C 177.832 177.832 177.822 0.010 RESID 59 (D): CA 56.730 56.730 56.540 0.190 RESID 59 (D): CB 41.579 41.579 40.835 0.744 RESID 59 (D): H 7.768 7.768 8.148 -0.380 RESID 60 (H): N 116.220 116.220 117.711 -1.491 RESID 60 (H): HA 4.407 4.407 4.379 0.028 RESID 60 (H): C 175.797 175.797 176.283 -0.486 RESID 60 (H): CA 58.155 58.155 58.142 0.013 RESID 60 (H): CB 29.910 29.910 29.834 0.076 RESID 60 (H): H 8.276 8.276 8.296 -0.020 RESID 61 (L): N 115.186 115.186 116.825 -1.639 RESID 61 (L): HA 4.182 4.182 4.103 0.079 RESID 61 (L): C 175.794 175.794 176.918 -1.124 RESID 61 (L): CA 54.363 54.363 54.971 -0.608 RESID 61 (L): CB 43.226 43.226 41.604 1.622 RESID 61 (L): H 8.210 8.210 7.690 0.520 RESID 62 (D): N 119.028 119.028 115.625 3.403 RESID 62 (D): HA 4.429 4.429 4.423 0.006 RESID 62 (D): C 174.610 174.610 174.657 -0.047 RESID 62 (D): CA 54.914 54.914 55.105 -0.191 RESID 62 (D): CB 39.379 39.379 38.742 0.637 RESID 62 (D): H 8.019 8.019 8.372 -0.353 RESID 63 (V): N 110.967 110.967 112.400 -1.433 RESID 63 (V): HA 4.526 4.526 4.338 0.188 RESID 63 (V): C 174.227 174.227 173.971 0.256 RESID 63 (V): CA 59.196 59.196 59.561 -0.365 RESID 63 (V): CB 35.518 35.518 35.330 0.188 RESID 63 (V): H 7.394 7.394 7.533 -0.139 RESID 64 (S): N 116.252 116.252 116.438 -0.186 RESID 64 (S): HA 4.648 4.648 4.766 -0.118 RESID 64 (S): C 174.091 174.091 174.345 -0.254 RESID 64 (S): CA 57.416 57.416 57.203 0.213 RESID 64 (S): CB 63.835 63.835 63.701 0.134 RESID 64 (S): H 8.214 8.214 8.212 0.002 RESID 65 (L): N 125.917 125.917 126.429 -0.512 RESID 65 (L): HA 4.548 4.548 4.623 -0.075 RESID 65 (L): C 175.819 175.819 176.349 -0.530 RESID 65 (L): CA 53.530 53.530 54.263 -0.733 RESID 65 (L): CB 44.310 44.310 43.328 0.982 RESID 65 (L): H 9.101 9.101 8.430 0.671 RESID 66 (D): N 124.439 124.439 121.241 3.198 RESID 66 (D): HA 4.812 4.812 5.003 -0.191 RESID 66 (D): C 175.761 175.761 176.049 -0.288 RESID 66 (D): CA 51.788 51.788 51.641 0.147 RESID 66 (D): CB 42.170 42.170 42.786 -0.616 RESID 66 (D): H 8.514 8.514 8.237 0.277 RESID 67 (P): HA 4.215 4.215 4.351 -0.136 RESID 67 (P): C 177.725 177.725 178.555 -0.830 RESID 67 (P): CA 64.891 64.891 65.662 -0.771 RESID 67 (P): CB 32.124 32.124 32.151 -0.027 RESID 68 (T): N 110.689 110.689 113.464 -2.775 RESID 68 (T): HA 4.340 4.340 4.266 0.074 RESID 68 (T): C 175.675 175.675 176.027 -0.352 RESID 68 (T): CA 64.362 64.362 64.835 -0.473 RESID 68 (T): CB 69.016 69.016 68.753 0.263 RESID 68 (T): H 8.459 8.459 8.300 0.159 RESID 69 (L): N 122.728 122.728 121.929 0.799 RESID 69 (L): HA 4.211 4.211 4.012 0.199 RESID 69 (L): C 178.891 178.891 177.273 1.618 RESID 69 (L): CA 58.293 58.293 57.435 0.858 RESID 69 (L): CB 42.727 42.727 42.020 0.707 RESID 69 (L): H 7.808 7.808 7.515 0.293 RESID 70 (I): N 115.781 115.781 118.613 -2.832 RESID 70 (I): HA 3.728 3.728 3.541 0.187 RESID 70 (I): C 175.998 175.998 177.148 -1.150 RESID 70 (I): CA 63.215 63.215 65.533 -2.318 RESID 70 (I): CB 37.580 37.580 37.854 -0.274 RESID 70 (I): H 7.651 7.651 7.539 0.112 RESID 71 (W): N 118.548 118.548 114.182 4.366 RESID 71 (W): HA 4.501 4.501 4.467 0.034 RESID 71 (W): C 177.869 177.869 177.092 0.777 RESID 71 (W): CA 57.874 57.874 57.564 0.310 RESID 71 (W): CB 29.419 29.419 29.387 0.032 RESID 71 (W): H 7.207 7.207 7.473 -0.266 RESID 72 (D): N 116.858 116.858 118.249 -1.391 RESID 72 (D): HA 4.465 4.465 4.678 -0.213 RESID 72 (D): C 176.148 176.148 176.857 -0.709 RESID 72 (D): CA 55.103 55.103 55.311 -0.208 RESID 72 (D): CB 40.701 40.701 41.723 -1.022 RESID 72 (D): H 8.070 8.070 7.827 0.243 RESID 73 (H): N 116.676 116.676 117.058 -0.382 RESID 73 (H): HA 4.967 4.967 5.050 -0.083 RESID 73 (H): C 171.662 171.662 173.786 -2.124 RESID 73 (H): CA 53.085 53.085 51.861 1.224 RESID 73 (H): CB 28.462 28.462 29.119 -0.657 RESID 73 (H): H 7.550 7.550 7.834 -0.284 RESID 74 (P): HA 4.744 4.744 4.354 0.390 RESID 74 (P): C 176.973 176.973 176.691 0.282 RESID 74 (P): CA 65.121 65.121 63.764 1.357 RESID 74 (P): CB 31.743 31.743 32.539 -0.796 RESID 75 (T): N 109.710 109.710 108.636 1.074 RESID 75 (T): HA 4.799 4.799 4.667 0.132 RESID 75 (T): C 174.104 174.104 174.567 -0.463 RESID 75 (T): CA 58.430 58.430 59.312 -0.882 RESID 75 (T): CB 71.148 71.148 72.199 -1.051 RESID 75 (T): H 7.495 7.495 7.333 0.162 RESID 76 (I): N 123.173 123.173 122.665 0.508 RESID 76 (I): HA 3.722 3.722 3.644 0.078 RESID 76 (I): C 179.258 179.258 177.495 1.763 RESID 76 (I): CA 65.894 65.894 65.733 0.161 RESID 76 (I): CB 37.014 37.014 37.694 -0.680 RESID 76 (I): H 9.386 9.386 8.381 1.005 RESID 77 (D): N 123.849 123.849 119.598 4.251 RESID 77 (D): HA 4.338 4.338 4.243 0.095 RESID 77 (D): C 178.211 178.211 178.149 0.062 RESID 77 (D): CA 58.388 58.388 57.772 0.616 RESID 77 (D): CB 40.090 40.090 39.880 0.209 RESID 77 (D): H 9.561 9.561 7.946 1.615 RESID 78 (A): N 123.718 123.718 122.165 1.553 RESID 78 (A): HA 4.183 4.183 4.082 0.101 RESID 78 (A): C 180.705 180.705 179.787 0.918 RESID 78 (A): CA 54.837 54.837 54.812 0.025 RESID 78 (A): CB 18.918 18.918 18.559 0.359 RESID 78 (A): H 8.441 8.441 7.410 1.031 RESID 79 (L): N 121.699 121.699 120.024 1.675 RESID 79 (L): HA 3.955 3.955 4.062 -0.107 RESID 79 (L): C 178.243 178.243 178.943 -0.700 RESID 79 (L): CA 58.153 58.153 57.429 0.723 RESID 79 (L): CB 41.845 41.845 40.927 0.918 RESID 79 (L): H 8.961 8.961 8.448 0.513 RESID 80 (S): N 113.533 113.533 115.292 -1.759 RESID 80 (S): HA 4.477 4.477 4.164 0.313 RESID 80 (S): C 175.479 175.479 176.756 -1.277 RESID 80 (S): CA 58.342 58.342 62.303 -3.961 RESID 80 (S): CB 62.825 62.825 63.003 -0.178 RESID 80 (S): H 8.573 8.573 9.116 -0.543 RESID 81 (T): N 117.244 117.244 118.573 -1.329 RESID 81 (T): HA 4.202 4.202 3.963 0.239 RESID 81 (T): C 176.420 176.420 176.349 0.071 RESID 81 (T): CA 68.943 68.943 66.508 2.435 RESID 81 (T): CB 66.779 66.779 68.591 -1.812 RESID 81 (T): H 7.717 7.717 7.822 -0.105 RESID 82 (A): N 123.805 123.805 124.226 -0.421 RESID 82 (A): HA 4.046 4.046 4.130 -0.084 RESID 82 (A): C 180.264 180.264 179.552 0.712 RESID 82 (A): CA 54.738 54.738 54.921 -0.183 RESID 82 (A): CB 17.419 17.419 18.070 -0.651 RESID 82 (A): H 7.807 7.807 7.851 -0.043 RESID 83 (L): N 118.447 118.447 119.888 -1.441 RESID 83 (L): HA 3.924 3.924 4.037 -0.113 RESID 83 (L): C 178.602 178.602 179.530 -0.928 RESID 83 (L): CA 57.688 57.688 57.635 0.053 RESID 83 (L): CB 42.501 42.501 42.277 0.224 RESID 83 (L): H 8.296 8.296 8.320 -0.024 RESID 84 (V): N 117.009 117.009 118.782 -1.773 RESID 84 (V): HA 3.605 3.605 3.682 -0.077 RESID 84 (V): C 177.903 177.903 177.197 0.706 RESID 84 (V): CA 66.418 66.418 65.334 1.084 RESID 84 (V): CB 31.357 31.357 31.890 -0.533 RESID 84 (V): H 7.891 7.891 8.446 -0.555 RESID 85 (A): N 120.913 120.913 122.103 -1.190 RESID 85 (A): HA 4.170 4.170 4.069 0.101 RESID 85 (A): C 179.937 179.937 179.741 0.196 RESID 85 (A): CA 54.618 54.618 55.181 -0.563 RESID 85 (A): CB 18.111 18.111 18.053 0.058 RESID 85 (A): H 7.479 7.479 7.776 -0.297 RESID 86 (E): N 116.850 116.850 118.298 -1.448 RESID 86 (E): HA 4.182 4.182 4.075 0.107 RESID 86 (E): C 178.085 178.085 177.772 0.313 RESID 86 (E): CA 57.388 57.388 58.542 -1.154 RESID 86 (E): CB 29.520 29.520 29.233 0.287 RESID 86 (E): H 7.705 7.705 7.833 -0.128 RESID 87 (L): N 119.107 119.107 118.176 0.931 RESID 87 (L): HA 4.188 4.188 4.365 -0.177 RESID 87 (L): C 177.554 177.554 177.255 0.299 RESID 87 (L): CA 56.027 56.027 54.761 1.266 RESID 87 (L): CB 42.003 42.003 42.813 -0.810 RESID 87 (L): H 7.832 7.832 7.762 0.070 RESID 88 (R): N 119.046 119.046 120.376 -1.330 RESID 88 (R): HA 4.336 4.336 4.425 -0.089 RESID 88 (R): C 176.360 176.360 175.849 0.511 RESID 88 (R): CA 56.529 56.529 55.916 0.613 RESID 88 (R): CB 30.599 30.599 30.536 0.063 RESID 88 (R): H 7.922 7.922 7.965 -0.043 RESID 89 (S): N 116.398 116.398 113.973 2.425 RESID 89 (S): HA 4.441 4.441 4.478 -0.037 RESID 89 (S): C 173.377 173.377 173.884 -0.507 RESID 89 (S): CA 58.396 58.396 58.333 0.063 RESID 89 (S): CB 64.055 64.055 64.385 -0.330 RESID 89 (S): H 8.051 8.051 8.236 -0.185 N HA C CA CB H RESID 4 (S): -2.018 -0.310 -0.377 0.339 -0.487 0.518 RESID 5 (D): -0.908 -0.205 -1.030 0.539 -0.286 -0.460 RESID 6 (L): 1.830 0.240 0.595 -1.593 -0.417 -0.079 RESID 7 (S): 9.141 -0.028 0.660 0.581 0.241 0.479 RESID 8 (T): 1.773 0.579 0.869 -1.637 1.618 -0.324 RESID 9 (A): 2.933 -0.231 -0.377 0.258 -1.443 0.856 RESID 10 (P): ----- 0.097 0.349 0.329 -0.780 ----- RESID 11 (T): -6.467 -0.184 -0.667 -0.709 -0.240 -0.819 RESID 12 (L): -1.913 -0.054 0.253 -0.649 0.646 -0.082 RESID 13 (D): -2.015 -0.073 -0.483 -0.177 1.084 -0.386 RESID 14 (S): -1.055 0.016 0.982 0.175 -0.437 0.599 RESID 15 (L): 1.880 0.018 -0.818 0.208 0.562 -0.288 RESID 16 (R): -0.546 -0.077 -0.652 1.663 0.710 0.225 RESID 17 (V): 0.485 -0.191 0.295 1.082 1.260 -0.178 RESID 18 (W): -1.116 -0.153 1.692 2.234 0.699 -0.304 RESID 19 (L): -1.282 1.517 -0.158 0.706 2.158 1.575 RESID 20 (V): 0.992 -0.205 -0.115 1.636 0.069 0.850 RESID 21 (D): -1.362 -0.053 1.187 0.263 -0.032 -0.788 RESID 22 (C): 2.927 -0.053 1.569 -0.778 0.069 0.272 RESID 23 (V): -1.908 -0.219 -0.383 0.509 0.395 1.109 RESID 24 (A): -0.790 -0.172 0.837 0.821 -0.675 0.547 RESID 25 (G): 21.102 ----- 0.774 0.031 ----- 0.156 RESID 26 (H): -0.535 -0.024 -1.119 0.986 -0.396 0.195 RESID 27 (L): -1.807 -0.203 -1.429 -0.875 -0.451 -0.336 RESID 28 (G): 3.217 ----- -0.260 1.410 ----- -0.531 RESID 29 (L): -1.012 0.312 -0.700 -1.874 3.172 0.454 RESID 30 (D): 0.011 -0.092 1.173 0.162 -0.960 -0.057 RESID 31 (A): -23.000 -0.345 -0.218 0.685 0.012 0.336 RESID 32 (A): -2.007 -0.033 0.623 -0.380 -0.484 -0.117 RESID 33 (T): -1.056 -0.314 -0.522 1.614 0.001 0.379 RESID 34 (I): -0.754 -0.341 -1.064 -1.463 -1.528 -0.610 RESID 35 (A): -8.257 0.342 0.718 -1.449 1.384 0.188 RESID 36 (T): -2.816 0.238 -1.772 -1.937 -1.121 0.430 RESID 37 (D): 0.530 0.117 -1.194 -1.974 0.237 0.010 RESID 38 (L): -1.513 0.189 -0.835 -0.106 0.796 -0.982 RESID 39 (P): ----- -0.318 1.388 0.610 -0.329 ----- RESID 40 (L): 9.542 0.771 1.543 0.714 1.647 1.269 RESID 41 (T): -5.212 0.388 1.922 -1.982 0.501 0.141 RESID 42 (S): 2.312 0.183 -1.987 0.401 -0.206 0.631 RESID 43 (Y): -0.721 0.320 -1.521 0.848 1.300 0.175 RESID 44 (G): 20.619 ----- -0.027 -1.065 ----- -0.697 RESID 45 (L): 2.446 -0.306 -2.457 2.046 -0.084 -0.138 RESID 46 (D): 4.018 0.258 -0.559 -1.031 0.151 -0.713 RESID 47 (S): -2.293 -0.159 -0.408 0.903 -0.603 -0.026 RESID 48 (V): 1.938 -0.116 2.590 1.165 -0.044 -0.464 RESID 49 (Y): -0.656 0.386 1.707 -1.393 0.759 0.967 RESID 50 (A): -1.442 -0.098 -0.393 0.865 0.676 0.766 RESID 51 (L): -1.715 0.179 1.244 -0.508 -0.068 0.117 RESID 52 (S): 1.757 0.220 0.225 0.503 0.068 0.165 RESID 53 (I): -0.274 0.010 -0.520 0.765 1.124 -0.276 RESID 54 (A): -0.864 0.127 -0.248 0.745 -0.158 -0.271 RESID 55 (A): -1.961 0.092 0.835 0.457 -0.385 0.221 RESID 56 (E): -0.130 0.277 1.014 0.285 -0.171 0.081 RESID 57 (L): 2.696 -0.101 -0.807 -0.973 0.381 0.193 RESID 58 (E): 0.657 0.157 0.728 0.677 0.991 0.302 RESID 59 (D): -1.971 0.035 0.010 0.190 0.744 -0.380 RESID 60 (H): -1.491 0.028 -0.486 0.013 0.076 -0.020 RESID 61 (L): -1.639 0.079 -1.124 -0.608 1.622 0.520 RESID 62 (D): 3.403 0.006 -0.047 -0.191 0.637 -0.353 RESID 63 (V): -1.433 0.188 0.256 -0.365 0.188 -0.139 RESID 64 (S): -0.186 -0.118 -0.254 0.213 0.134 0.002 RESID 65 (L): -0.512 -0.075 -0.530 -0.733 0.982 0.671 RESID 66 (D): 3.198 -0.191 -0.288 0.147 -0.616 0.277 RESID 67 (P): ----- -0.136 -0.830 -0.771 -0.027 ----- RESID 68 (T): -2.775 0.074 -0.352 -0.473 0.263 0.159 RESID 69 (L): 0.799 0.199 1.618 0.858 0.707 0.293 RESID 70 (I): -2.832 0.187 -1.150 -2.318 -0.274 0.112 RESID 71 (W): 4.366 0.034 0.777 0.310 0.032 -0.266 RESID 72 (D): -1.391 -0.213 -0.709 -0.208 -1.022 0.243 RESID 73 (H): -0.382 -0.083 -2.124 1.224 -0.657 -0.284 RESID 74 (P): ----- 0.390 0.282 1.357 -0.796 ----- RESID 75 (T): 1.074 0.132 -0.463 -0.882 -1.051 0.162 RESID 76 (I): 0.508 0.078 1.763 0.161 -0.680 1.005 RESID 77 (D): 4.251 0.095 0.062 0.616 0.209 1.615 RESID 78 (A): 1.553 0.101 0.918 0.025 0.359 1.031 RESID 79 (L): 1.675 -0.107 -0.700 0.723 0.918 0.513 RESID 80 (S): -1.759 0.313 -1.277 -3.961 -0.178 -0.543 RESID 81 (T): -1.329 0.239 0.071 2.435 -1.812 -0.105 RESID 82 (A): -0.421 -0.084 0.712 -0.183 -0.651 -0.043 RESID 83 (L): -1.441 -0.113 -0.928 0.053 0.224 -0.024 RESID 84 (V): -1.773 -0.077 0.706 1.084 -0.533 -0.555 RESID 85 (A): -1.190 0.101 0.196 -0.563 0.058 -0.297 RESID 86 (E): -1.448 0.107 0.313 -1.154 0.287 -0.128 RESID 87 (L): 0.931 -0.177 0.299 1.266 -0.810 0.070 RESID 88 (R): -1.330 -0.089 0.511 0.613 0.063 -0.043 RESID 89 (S): 2.425 -0.037 -0.507 0.063 -0.330 -0.185 DATA CS_STAT_INFO N RMS: 4.900 ppm Count: 82 Average Difference: -0.150 +/- 4.928 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 90 Average Difference: -0.061 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.987 ppm Count: 87 Average Difference: -0.005 +/- 0.993 ppm DATA CS_STAT_INFO CA RMS: 1.098 ppm Count: 87 Average Difference: -0.056 +/- 1.103 ppm DATA CS_STAT_INFO CB RMS: 0.832 ppm Count: 84 Average Difference: -0.114 +/- 0.829 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 82 Average Difference: -0.105 +/- 0.525 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.433 4.433 4.548 -0.115 RESID 3 (M): C 176.329 176.329 175.328 1.001 RESID 3 (M): CA 55.845 55.845 55.407 0.438 RESID 3 (M): CB 32.364 32.364 32.922 -0.558 RESID 4 (S): N 116.189 116.189 116.089 0.100 RESID 4 (S): HA 4.405 4.405 4.248 0.157 RESID 4 (S): C 174.319 174.319 173.732 0.587 RESID 4 (S): CA 58.848 58.848 58.291 0.556 RESID 4 (S): CB 63.741 63.741 62.934 0.807 RESID 4 (S): H 8.371 8.371 8.304 0.067 RESID 5 (D): N 121.631 121.631 118.602 3.029 RESID 5 (D): HA 4.631 4.631 4.640 -0.009 RESID 5 (D): C 176.127 176.127 177.600 -1.473 RESID 5 (D): CA 54.410 54.410 53.847 0.563 RESID 5 (D): CB 41.073 41.073 40.901 0.172 RESID 5 (D): H 8.350 8.350 8.525 -0.175 RESID 6 (L): N 122.230 122.230 118.965 3.265 RESID 6 (L): HA 4.325 4.325 3.862 0.463 RESID 6 (L): C 177.530 177.530 175.493 2.037 RESID 6 (L): CA 55.216 55.216 57.036 -1.820 RESID 6 (L): CB 41.936 41.936 41.834 0.102 RESID 6 (L): H 8.136 8.136 8.092 0.044 RESID 7 (S): N 117.472 117.472 111.112 6.360 RESID 7 (S): HA 4.394 4.394 4.611 -0.217 RESID 7 (S): C 174.615 174.615 173.370 1.245 RESID 7 (S): CA 58.950 58.950 57.682 1.268 RESID 7 (S): CB 63.710 63.710 64.923 -1.213 RESID 7 (S): H 8.407 8.407 8.260 0.147 RESID 8 (T): N 113.875 113.875 116.565 -2.690 RESID 8 (T): HA 4.566 4.566 4.276 0.290 RESID 8 (T): C 173.995 173.995 173.603 0.392 RESID 8 (T): CA 61.772 61.772 63.167 -1.395 RESID 8 (T): CB 69.595 69.595 67.346 2.249 RESID 8 (T): H 7.920 7.920 8.525 -0.605 RESID 9 (A): N 126.484 126.484 123.121 3.363 RESID 9 (A): HA 4.537 4.537 4.348 0.189 RESID 9 (A): C 174.855 174.855 174.357 0.498 RESID 9 (A): CA 50.848 50.848 51.194 -0.346 RESID 9 (A): CB 18.062 18.062 18.123 -0.061 RESID 9 (A): H 8.177 8.177 7.717 0.460 RESID 10 (P): HA 4.538 4.538 4.276 0.262 RESID 10 (P): C 176.362 176.362 176.448 -0.086 RESID 10 (P): CA 62.879 62.879 62.862 0.017 RESID 10 (P): CB 31.840 31.840 31.203 0.637 RESID 11 (T): N 110.399 110.399 119.273 -8.874 RESID 11 (T): HA 4.399 4.399 4.478 -0.079 RESID 11 (T): C 175.097 175.097 176.049 -0.952 RESID 11 (T): CA 60.273 60.273 61.010 -0.737 RESID 11 (T): CB 71.369 71.369 70.950 0.420 RESID 11 (T): H 7.945 7.945 8.068 -0.123 RESID 12 (L): N 122.488 122.488 123.767 -1.279 RESID 12 (L): HA 3.922 3.922 3.980 -0.058 RESID 12 (L): C 178.399 178.399 178.121 0.278 RESID 12 (L): CA 58.947 58.947 59.658 -0.711 RESID 12 (L): CB 42.006 42.006 41.148 0.858 RESID 12 (L): H 8.802 8.802 8.744 0.058 RESID 13 (D): N 115.249 115.249 117.119 -1.870 RESID 13 (D): HA 4.406 4.406 4.439 -0.033 RESID 13 (D): C 178.443 178.443 178.926 -0.483 RESID 13 (D): CA 57.507 57.507 57.661 -0.154 RESID 13 (D): CB 40.704 40.704 39.734 0.970 RESID 13 (D): H 8.316 8.316 8.671 -0.355 RESID 14 (S): N 115.362 115.362 116.417 -1.055 RESID 14 (S): HA 4.327 4.327 4.338 -0.011 RESID 14 (S): C 177.578 177.578 176.688 0.890 RESID 14 (S): CA 61.326 61.326 60.911 0.415 RESID 14 (S): CB 62.795 62.795 63.227 -0.433 RESID 14 (S): H 7.997 7.997 7.948 0.049 RESID 15 (L): N 125.243 125.243 123.713 1.530 RESID 15 (L): HA 4.354 4.354 4.308 0.046 RESID 15 (L): C 178.061 178.061 178.827 -0.766 RESID 15 (L): CA 57.951 57.951 57.638 0.313 RESID 15 (L): CB 42.171 42.171 41.654 0.517 RESID 15 (L): H 8.351 8.351 8.685 -0.334 RESID 16 (R): N 119.501 119.501 119.835 -0.334 RESID 16 (R): HA 3.894 3.894 3.902 -0.008 RESID 16 (R): C 177.873 177.873 178.448 -0.575 RESID 16 (R): CA 61.062 61.062 59.450 1.612 RESID 16 (R): CB 30.629 30.629 29.911 0.718 RESID 16 (R): H 8.492 8.492 8.144 0.348 RESID 17 (V): N 116.369 116.369 115.388 0.981 RESID 17 (V): HA 3.625 3.625 3.766 -0.141 RESID 17 (V): C 177.909 177.909 177.566 0.343 RESID 17 (V): CA 66.311 66.311 65.778 0.533 RESID 17 (V): CB 32.004 32.004 30.828 1.176 RESID 17 (V): H 7.669 7.669 7.909 -0.240 RESID 18 (W): N 120.931 120.931 122.910 -1.979 RESID 18 (W): HA 4.105 4.105 4.215 -0.110 RESID 18 (W): C 179.322 179.322 177.743 1.579 RESID 18 (W): CA 62.090 62.090 60.093 1.996 RESID 18 (W): CB 29.281 29.281 28.554 0.727 RESID 18 (W): H 7.897 7.897 8.191 -0.294 RESID 19 (L): N 119.716 119.716 121.051 -1.335 RESID 19 (L): HA 3.792 3.792 2.311 1.481 RESID 19 (L): C 178.608 178.608 178.628 -0.020 RESID 19 (L): CA 58.306 58.306 57.298 1.008 RESID 19 (L): CB 43.542 43.542 41.468 2.074 RESID 19 (L): H 9.081 9.081 7.435 1.646 RESID 20 (V): N 120.030 120.030 119.091 0.939 RESID 20 (V): HA 3.255 3.255 3.468 -0.213 RESID 20 (V): C 177.019 177.019 177.191 -0.172 RESID 20 (V): CA 67.717 67.717 66.040 1.677 RESID 20 (V): CB 31.267 31.267 31.176 0.091 RESID 20 (V): H 8.352 8.352 7.507 0.845 RESID 21 (D): N 118.576 118.576 120.199 -1.623 RESID 21 (D): HA 4.194 4.194 4.244 -0.050 RESID 21 (D): C 179.001 179.001 177.806 1.195 RESID 21 (D): CA 57.423 57.423 57.258 0.165 RESID 21 (D): CB 40.153 40.153 40.093 0.060 RESID 21 (D): H 7.483 7.483 8.382 -0.899 RESID 22 (C): N 121.824 121.824 119.190 2.634 RESID 22 (C): HA 3.764 3.764 3.856 -0.092 RESID 22 (C): C 178.089 178.089 176.616 1.473 RESID 22 (C): CA 61.882 61.882 62.357 -0.475 RESID 22 (C): CB 26.883 26.883 26.146 0.737 RESID 22 (C): H 8.203 8.203 8.050 0.153 RESID 23 (V): N 120.075 120.075 120.096 -0.021 RESID 23 (V): HA 3.355 3.355 3.498 -0.143 RESID 23 (V): C 177.280 177.280 177.821 -0.541 RESID 23 (V): CA 67.315 67.315 65.589 1.726 RESID 23 (V): CB 31.574 31.574 30.473 1.101 RESID 23 (V): H 8.716 8.716 7.635 1.081 RESID 24 (A): N 121.336 121.336 122.563 -1.227 RESID 24 (A): HA 3.617 3.617 3.818 -0.201 RESID 24 (A): C 180.241 180.241 179.473 0.768 RESID 24 (A): CA 56.165 56.165 55.323 0.842 RESID 24 (A): CB 17.269 17.269 18.094 -0.825 RESID 24 (A): H 8.720 8.720 8.241 0.479 RESID 25 (G): N 127.230 127.230 106.291 20.939 RESID 25 (G): C 176.751 176.751 175.998 0.753 RESID 25 (G): CA 46.725 46.725 46.762 -0.037 RESID 25 (G): H 7.999 7.999 7.871 0.128 RESID 26 (H): N 118.391 118.391 118.856 -0.465 RESID 26 (H): HA 4.320 4.320 4.316 0.004 RESID 26 (H): C 176.194 176.194 177.307 -1.113 RESID 26 (H): CA 59.195 59.195 57.994 1.201 RESID 26 (H): CB 29.148 29.148 29.765 -0.617 RESID 26 (H): H 7.777 7.777 7.683 0.094 RESID 27 (L): N 115.175 115.175 116.479 -1.304 RESID 27 (L): HA 4.050 4.050 4.285 -0.235 RESID 27 (L): C 176.896 176.896 178.126 -1.230 RESID 27 (L): CA 54.956 54.956 55.749 -0.793 RESID 27 (L): CB 42.363 42.363 42.839 -0.476 RESID 27 (L): H 7.955 7.955 8.323 -0.368 RESID 28 (G): N 109.489 109.489 106.215 3.274 RESID 28 (G): C 174.510 174.510 174.808 -0.298 RESID 28 (G): CA 46.760 46.760 45.396 1.364 RESID 28 (G): H 7.768 7.768 8.291 -0.523 RESID 29 (L): N 118.747 118.747 119.759 -1.012 RESID 29 (L): HA 4.595 4.595 4.284 0.311 RESID 29 (L): C 175.604 175.604 176.319 -0.715 RESID 29 (L): CA 52.510 52.510 54.441 -1.931 RESID 29 (L): CB 45.600 45.600 42.427 3.173 RESID 29 (L): H 7.883 7.883 7.443 0.440 RESID 30 (D): N 119.300 119.300 119.313 -0.013 RESID 30 (D): HA 4.483 4.483 4.580 -0.097 RESID 30 (D): C 178.020 178.020 176.904 1.116 RESID 30 (D): CA 53.754 53.754 53.601 0.153 RESID 30 (D): CB 41.508 41.508 42.477 -0.969 RESID 30 (D): H 8.339 8.339 8.408 -0.069 RESID 31 (A): N 107.440 107.440 130.401 -22.961 RESID 31 (A): HA 3.628 3.628 3.997 -0.369 RESID 31 (A): C 178.446 178.446 178.636 -0.190 RESID 31 (A): CA 55.454 55.454 54.710 0.744 RESID 31 (A): CB 18.717 18.717 18.712 0.004 RESID 31 (A): H 9.073 9.073 8.749 0.324 RESID 32 (A): N 117.027 117.027 119.777 -2.750 RESID 32 (A): HA 4.124 4.124 4.184 -0.060 RESID 32 (A): C 178.812 178.812 177.978 0.834 RESID 32 (A): CA 53.841 53.841 54.443 -0.602 RESID 32 (A): CB 18.597 18.597 18.954 -0.357 RESID 32 (A): H 8.371 8.371 8.703 -0.332 RESID 33 (T): N 107.351 107.351 108.931 -1.580 RESID 33 (T): HA 4.314 4.314 4.633 -0.319 RESID 33 (T): C 174.256 174.256 174.229 0.027 RESID 33 (T): CA 61.934 61.934 60.944 0.990 RESID 33 (T): CB 69.812 69.812 70.004 -0.192 RESID 33 (T): H 7.870 7.870 7.577 0.293 RESID 34 (I): N 122.110 122.110 122.793 -0.683 RESID 34 (I): HA 3.641 3.641 3.973 -0.332 RESID 34 (I): C 174.236 174.236 175.671 -1.435 RESID 34 (I): CA 60.686 60.686 62.512 -1.826 RESID 34 (I): CB 36.987 36.987 38.516 -1.529 RESID 34 (I): H 7.006 7.006 7.638 -0.632 RESID 35 (A): N 107.070 107.070 116.107 -9.037 RESID 35 (A): HA 4.763 4.763 4.366 0.397 RESID 35 (A): C 179.475 179.475 178.822 0.653 RESID 35 (A): CA 50.806 50.806 52.846 -2.040 RESID 35 (A): CB 20.294 20.294 18.605 1.690 RESID 35 (A): H 8.445 8.445 8.258 0.187 RESID 36 (T): N 112.131 112.131 114.553 -2.422 RESID 36 (T): HA 4.124 4.124 3.830 0.294 RESID 36 (T): C 173.072 173.072 175.302 -2.230 RESID 36 (T): CA 64.129 64.129 65.906 -1.776 RESID 36 (T): CB 67.363 67.363 68.629 -1.266 RESID 36 (T): H 9.005 9.005 8.450 0.555 RESID 37 (D): N 116.976 116.976 118.685 -1.709 RESID 37 (D): HA 4.752 4.752 4.744 0.008 RESID 37 (D): C 175.440 175.440 176.268 -0.828 RESID 37 (D): CA 52.265 52.265 54.864 -2.599 RESID 37 (D): CB 40.676 40.676 40.956 -0.280 RESID 37 (D): H 8.599 8.599 8.561 0.038 RESID 38 (L): N 120.576 120.576 120.970 -0.394 RESID 38 (L): HA 4.966 4.966 4.751 0.215 RESID 38 (L): C 174.342 174.342 175.148 -0.806 RESID 38 (L): CA 51.765 51.765 51.980 -0.215 RESID 38 (L): CB 43.470 43.470 42.752 0.718 RESID 38 (L): H 6.888 6.888 7.796 -0.908 RESID 39 (P): HA 4.326 4.326 4.649 -0.323 RESID 39 (P): C 179.463 179.463 178.114 1.349 RESID 39 (P): CA 62.686 62.686 62.099 0.587 RESID 39 (P): CB 32.013 32.013 32.391 -0.378 RESID 40 (L): N 124.956 124.956 115.171 9.785 RESID 40 (L): HA 4.293 4.293 3.584 0.709 RESID 40 (L): C 179.437 179.437 178.343 1.094 RESID 40 (L): CA 57.933 57.933 57.148 0.785 RESID 40 (L): CB 42.555 42.555 40.912 1.643 RESID 40 (L): H 9.138 9.138 7.898 1.240 RESID 41 (T): N 110.392 110.392 111.017 -0.625 RESID 41 (T): HA 4.291 4.291 3.878 0.413 RESID 41 (T): C 178.361 178.361 176.357 2.004 RESID 41 (T): CA 64.361 64.361 65.242 -0.881 RESID 41 (T): CB 68.141 68.141 68.362 -0.221 RESID 41 (T): H 8.111 8.111 8.110 0.001 RESID 42 (S): N 119.740 119.740 119.123 0.617 RESID 42 (S): HA 4.271 4.271 4.021 0.250 RESID 42 (S): C 174.329 174.329 176.339 -2.010 RESID 42 (S): CA 61.374 61.374 60.781 0.593 RESID 42 (S): CB 62.709 62.709 62.717 -0.008 RESID 42 (S): H 8.185 8.185 7.549 0.636 RESID 43 (Y): N 118.040 118.040 119.685 -1.645 RESID 43 (Y): HA 4.684 4.684 4.331 0.353 RESID 43 (Y): C 175.130 175.130 176.705 -1.575 RESID 43 (Y): CA 57.491 57.491 56.527 0.964 RESID 43 (Y): CB 39.154 39.154 37.592 1.562 RESID 43 (Y): H 7.306 7.306 7.256 0.050 RESID 44 (G): N 128.440 128.440 107.843 20.597 RESID 44 (G): C 174.473 174.473 174.261 0.212 RESID 44 (G): CA 44.749 44.749 45.694 -0.945 RESID 44 (G): H 7.581 7.581 8.288 -0.707 RESID 45 (L): N 119.632 119.632 117.358 2.274 RESID 45 (L): HA 4.062 4.062 4.166 -0.104 RESID 45 (L): C 174.242 174.242 176.241 -1.999 RESID 45 (L): CA 56.991 56.991 54.673 2.317 RESID 45 (L): CB 42.355 42.355 42.287 0.068 RESID 45 (L): H 7.186 7.186 7.290 -0.104 RESID 46 (D): N 125.972 125.972 122.230 3.742 RESID 46 (D): HA 4.948 4.948 4.692 0.256 RESID 46 (D): C 176.681 176.681 177.492 -0.811 RESID 46 (D): CA 52.602 52.602 53.675 -1.073 RESID 46 (D): CB 42.627 42.627 42.295 0.332 RESID 46 (D): H 7.639 7.639 8.115 -0.476 RESID 47 (S): N 114.070 114.070 115.543 -1.473 RESID 47 (S): HA 4.258 4.258 4.311 -0.053 RESID 47 (S): C 175.752 175.752 176.039 -0.287 RESID 47 (S): CA 62.092 62.092 61.408 0.684 RESID 47 (S): CB 62.795 62.795 63.217 -0.422 RESID 47 (S): H 8.689 8.689 8.668 0.021 RESID 48 (V): N 122.568 122.568 120.809 1.759 RESID 48 (V): HA 3.718 3.718 3.814 -0.096 RESID 48 (V): C 179.567 179.567 177.472 2.095 RESID 48 (V): CA 66.184 66.184 65.368 0.816 RESID 48 (V): CB 31.441 31.441 31.244 0.197 RESID 48 (V): H 7.601 7.601 8.195 -0.594 RESID 49 (Y): N 120.689 120.689 118.850 1.839 RESID 49 (Y): HA 4.449 4.449 4.297 0.152 RESID 49 (Y): C 178.575 178.575 177.276 1.299 RESID 49 (Y): CA 60.553 60.553 60.908 -0.355 RESID 49 (Y): CB 38.878 38.878 37.339 1.539 RESID 49 (Y): H 8.656 8.656 8.167 0.489 RESID 50 (A): N 120.368 120.368 123.455 -3.087 RESID 50 (A): HA 3.755 3.755 3.901 -0.146 RESID 50 (A): C 178.950 178.950 179.484 -0.534 RESID 50 (A): CA 55.923 55.923 55.291 0.632 RESID 50 (A): CB 18.301 18.301 17.803 0.498 RESID 50 (A): H 8.610 8.610 8.130 0.480 RESID 51 (L): N 117.217 117.217 116.339 0.878 RESID 51 (L): HA 4.087 4.087 4.025 0.062 RESID 51 (L): C 179.836 179.836 179.124 0.712 RESID 51 (L): CA 57.982 57.982 58.318 -0.336 RESID 51 (L): CB 41.649 41.649 41.177 0.472 RESID 51 (L): H 7.777 7.777 7.603 0.174 RESID 52 (S): N 116.010 116.010 115.244 0.766 RESID 52 (S): HA 4.322 4.322 4.182 0.140 RESID 52 (S): C 177.047 177.047 176.688 0.359 RESID 52 (S): CA 61.819 61.819 61.250 0.569 RESID 52 (S): CB 62.775 62.775 63.081 -0.306 RESID 52 (S): H 7.698 7.698 7.476 0.222 RESID 53 (I): N 122.233 122.233 122.371 -0.138 RESID 53 (I): HA 3.568 3.568 3.733 -0.165 RESID 53 (I): C 177.401 177.401 177.993 -0.592 RESID 53 (I): CA 64.772 64.772 63.604 1.168 RESID 53 (I): CB 37.757 37.757 36.724 1.034 RESID 53 (I): H 8.123 8.123 8.798 -0.675 RESID 54 (A): N 121.615 121.615 121.847 -0.232 RESID 54 (A): HA 3.903 3.903 3.952 -0.049 RESID 54 (A): C 178.862 178.862 179.562 -0.700 RESID 54 (A): CA 55.935 55.935 55.413 0.522 RESID 54 (A): CB 17.757 17.757 17.807 -0.050 RESID 54 (A): H 8.237 8.237 8.108 0.129 RESID 55 (A): N 118.798 118.798 120.409 -1.611 RESID 55 (A): HA 4.294 4.294 4.148 0.146 RESID 55 (A): C 180.737 180.737 179.507 1.230 RESID 55 (A): CA 54.997 54.997 54.639 0.358 RESID 55 (A): CB 18.034 18.034 18.304 -0.270 RESID 55 (A): H 7.852 7.852 7.822 0.030 RESID 56 (E): N 119.441 119.441 120.215 -0.774 RESID 56 (E): HA 4.307 4.307 3.954 0.353 RESID 56 (E): C 180.105 180.105 179.083 1.022 RESID 56 (E): CA 59.537 59.537 59.093 0.444 RESID 56 (E): CB 29.437 29.437 29.795 -0.358 RESID 56 (E): H 7.884 7.884 7.853 0.031 RESID 57 (L): N 121.936 121.936 118.447 3.489 RESID 57 (L): HA 3.921 3.921 4.500 -0.579 RESID 57 (L): C 178.628 178.628 179.578 -0.950 RESID 57 (L): CA 58.266 58.266 58.242 0.024 RESID 57 (L): CB 42.326 42.326 42.328 -0.002 RESID 57 (L): H 8.620 8.620 8.651 -0.031 RESID 58 (E): N 119.453 119.453 118.098 1.355 RESID 58 (E): HA 4.021 4.021 4.032 -0.011 RESID 58 (E): C 179.471 179.471 179.170 0.301 RESID 58 (E): CA 59.998 59.998 59.025 0.973 RESID 58 (E): CB 29.703 29.703 28.827 0.876 RESID 58 (E): H 8.481 8.481 8.260 0.221 RESID 59 (D): N 117.533 117.533 119.240 -1.707 RESID 59 (D): HA 4.475 4.475 4.375 0.100 RESID 59 (D): C 177.832 177.832 178.331 -0.499 RESID 59 (D): CA 56.730 56.730 56.662 0.068 RESID 59 (D): CB 41.579 41.579 40.381 1.198 RESID 59 (D): H 7.768 7.768 7.973 -0.205 RESID 60 (H): N 116.220 116.220 116.704 -0.484 RESID 60 (H): HA 4.407 4.407 4.352 0.055 RESID 60 (H): C 175.797 175.797 175.832 -0.035 RESID 60 (H): CA 58.155 58.155 58.140 0.015 RESID 60 (H): CB 29.910 29.910 30.164 -0.254 RESID 60 (H): H 8.276 8.276 7.456 0.820 RESID 61 (L): N 115.186 115.186 116.580 -1.394 RESID 61 (L): HA 4.182 4.182 4.319 -0.137 RESID 61 (L): C 175.794 175.794 175.768 0.026 RESID 61 (L): CA 54.363 54.363 53.686 0.677 RESID 61 (L): CB 43.226 43.226 40.869 2.357 RESID 61 (L): H 8.210 8.210 7.365 0.845 RESID 62 (D): N 119.028 119.028 119.065 -0.037 RESID 62 (D): HA 4.429 4.429 4.286 0.143 RESID 62 (D): C 174.610 174.610 175.108 -0.498 RESID 62 (D): CA 54.914 54.914 55.727 -0.813 RESID 62 (D): CB 39.379 39.379 39.506 -0.127 RESID 62 (D): H 8.019 8.019 7.630 0.390 RESID 63 (V): N 110.967 110.967 115.018 -4.051 RESID 63 (V): HA 4.526 4.526 4.464 0.062 RESID 63 (V): C 174.227 174.227 173.683 0.544 RESID 63 (V): CA 59.196 59.196 59.788 -0.592 RESID 63 (V): CB 35.518 35.518 36.009 -0.491 RESID 63 (V): H 7.394 7.394 7.695 -0.301 RESID 64 (S): N 116.252 116.252 117.031 -0.779 RESID 64 (S): HA 4.648 4.648 4.755 -0.107 RESID 64 (S): C 174.091 174.091 174.233 -0.142 RESID 64 (S): CA 57.416 57.416 57.100 0.316 RESID 64 (S): CB 63.835 63.835 64.146 -0.311 RESID 64 (S): H 8.214 8.214 8.154 0.060 RESID 65 (L): N 125.917 125.917 123.976 1.941 RESID 65 (L): HA 4.548 4.548 4.672 -0.124 RESID 65 (L): C 175.819 175.819 175.583 0.236 RESID 65 (L): CA 53.530 53.530 54.008 -0.478 RESID 65 (L): CB 44.310 44.310 43.383 0.927 RESID 65 (L): H 9.101 9.101 8.204 0.897 RESID 66 (D): N 124.439 124.439 120.702 3.737 RESID 66 (D): HA 4.812 4.812 4.980 -0.168 RESID 66 (D): C 175.761 175.761 175.331 0.430 RESID 66 (D): CA 51.788 51.788 52.165 -0.377 RESID 66 (D): CB 42.170 42.170 42.204 -0.034 RESID 66 (D): H 8.514 8.514 8.042 0.472 RESID 67 (P): HA 4.215 4.215 4.365 -0.150 RESID 67 (P): C 177.725 177.725 178.071 -0.346 RESID 67 (P): CA 64.891 64.891 65.619 -0.728 RESID 67 (P): CB 32.124 32.124 32.086 0.038 RESID 68 (T): N 110.689 110.689 109.206 1.483 RESID 68 (T): HA 4.340 4.340 4.232 0.108 RESID 68 (T): C 175.675 175.675 175.976 -0.301 RESID 68 (T): CA 64.362 64.362 64.855 -0.493 RESID 68 (T): CB 69.016 69.016 68.550 0.466 RESID 68 (T): H 8.459 8.459 8.235 0.224 RESID 69 (L): N 122.728 122.728 121.134 1.594 RESID 69 (L): HA 4.211 4.211 4.062 0.149 RESID 69 (L): C 178.891 178.891 177.544 1.347 RESID 69 (L): CA 58.293 58.293 57.348 0.945 RESID 69 (L): CB 42.727 42.727 42.125 0.602 RESID 69 (L): H 7.808 7.808 7.426 0.382 RESID 70 (I): N 115.781 115.781 118.503 -2.722 RESID 70 (I): HA 3.728 3.728 3.558 0.170 RESID 70 (I): C 175.998 175.998 177.060 -1.062 RESID 70 (I): CA 63.215 63.215 65.555 -2.340 RESID 70 (I): CB 37.580 37.580 37.852 -0.272 RESID 70 (I): H 7.651 7.651 7.503 0.148 RESID 71 (W): N 118.548 118.548 115.835 2.713 RESID 71 (W): HA 4.501 4.501 4.416 0.085 RESID 71 (W): C 177.869 177.869 176.537 1.332 RESID 71 (W): CA 57.874 57.874 57.267 0.607 RESID 71 (W): CB 29.419 29.419 29.449 -0.030 RESID 71 (W): H 7.207 7.207 7.380 -0.173 RESID 72 (D): N 116.858 116.858 118.089 -1.231 RESID 72 (D): HA 4.465 4.465 4.693 -0.228 RESID 72 (D): C 176.148 176.148 176.884 -0.736 RESID 72 (D): CA 55.103 55.103 55.312 -0.209 RESID 72 (D): CB 40.701 40.701 41.732 -1.031 RESID 72 (D): H 8.070 8.070 7.795 0.275 RESID 73 (H): N 116.676 116.676 116.948 -0.272 RESID 73 (H): HA 4.967 4.967 5.057 -0.090 RESID 73 (H): C 171.662 171.662 173.857 -2.195 RESID 73 (H): CA 53.085 53.085 51.860 1.225 RESID 73 (H): CB 28.462 28.462 29.077 -0.615 RESID 73 (H): H 7.550 7.550 7.806 -0.256 RESID 74 (P): HA 4.744 4.744 4.392 0.352 RESID 74 (P): C 176.973 176.973 176.749 0.224 RESID 74 (P): CA 65.121 65.121 63.825 1.296 RESID 74 (P): CB 31.743 31.743 32.550 -0.807 RESID 75 (T): N 109.710 109.710 108.565 1.145 RESID 75 (T): HA 4.799 4.799 4.663 0.136 RESID 75 (T): C 174.104 174.104 174.542 -0.438 RESID 75 (T): CA 58.430 58.430 59.257 -0.827 RESID 75 (T): CB 71.148 71.148 72.283 -1.135 RESID 75 (T): H 7.495 7.495 7.336 0.159 RESID 76 (I): N 123.173 123.173 121.525 1.648 RESID 76 (I): HA 3.722 3.722 3.731 -0.009 RESID 76 (I): C 179.258 179.258 177.552 1.706 RESID 76 (I): CA 65.894 65.894 65.462 0.432 RESID 76 (I): CB 37.014 37.014 37.797 -0.783 RESID 76 (I): H 9.386 9.386 8.281 1.105 RESID 77 (D): N 123.849 123.849 120.146 3.703 RESID 77 (D): HA 4.338 4.338 4.253 0.085 RESID 77 (D): C 178.211 178.211 177.592 0.619 RESID 77 (D): CA 58.388 58.388 57.742 0.646 RESID 77 (D): CB 40.090 40.090 40.646 -0.556 RESID 77 (D): H 9.561 9.561 8.252 1.309 RESID 78 (A): N 123.718 123.718 121.774 1.944 RESID 78 (A): HA 4.183 4.183 4.068 0.115 RESID 78 (A): C 180.705 180.705 179.647 1.058 RESID 78 (A): CA 54.837 54.837 54.910 -0.073 RESID 78 (A): CB 18.918 18.918 18.522 0.396 RESID 78 (A): H 8.441 8.441 7.434 1.007 RESID 79 (L): N 121.699 121.699 119.716 1.983 RESID 79 (L): HA 3.955 3.955 4.093 -0.138 RESID 79 (L): C 178.243 178.243 178.882 -0.639 RESID 79 (L): CA 58.153 58.153 57.423 0.730 RESID 79 (L): CB 41.845 41.845 41.101 0.744 RESID 79 (L): H 8.961 8.961 8.033 0.928 RESID 80 (S): N 113.533 113.533 114.740 -1.207 RESID 80 (S): HA 4.477 4.477 4.249 0.228 RESID 80 (S): C 175.479 175.479 176.887 -1.408 RESID 80 (S): CA 58.342 58.342 61.920 -3.578 RESID 80 (S): CB 62.825 62.825 62.464 0.361 RESID 80 (S): H 8.573 8.573 8.938 -0.365 RESID 81 (T): N 117.244 117.244 119.348 -2.104 RESID 81 (T): HA 4.202 4.202 3.941 0.262 RESID 81 (T): C 176.420 176.420 176.241 0.179 RESID 81 (T): CA 68.943 68.943 66.491 2.452 RESID 81 (T): CB 66.779 66.779 68.397 -1.618 RESID 81 (T): H 7.717 7.717 7.853 -0.136 RESID 82 (A): N 123.805 123.805 124.385 -0.580 RESID 82 (A): HA 4.046 4.046 4.055 -0.009 RESID 82 (A): C 180.264 180.264 179.290 0.974 RESID 82 (A): CA 54.738 54.738 55.113 -0.375 RESID 82 (A): CB 17.419 17.419 18.305 -0.886 RESID 82 (A): H 7.807 7.807 7.918 -0.111 RESID 83 (L): N 118.447 118.447 119.933 -1.486 RESID 83 (L): HA 3.924 3.924 4.050 -0.126 RESID 83 (L): C 178.602 178.602 179.480 -0.878 RESID 83 (L): CA 57.688 57.688 57.632 0.056 RESID 83 (L): CB 42.501 42.501 42.278 0.223 RESID 83 (L): H 8.296 8.296 8.184 0.112 RESID 84 (V): N 117.009 117.009 119.079 -2.070 RESID 84 (V): HA 3.605 3.605 3.691 -0.086 RESID 84 (V): C 177.903 177.903 177.399 0.504 RESID 84 (V): CA 66.418 66.418 65.463 0.954 RESID 84 (V): CB 31.357 31.357 31.875 -0.517 RESID 84 (V): H 7.891 7.891 8.546 -0.655 RESID 85 (A): N 120.913 120.913 122.161 -1.248 RESID 85 (A): HA 4.170 4.170 4.024 0.146 RESID 85 (A): C 179.937 179.937 179.093 0.844 RESID 85 (A): CA 54.618 54.618 55.332 -0.714 RESID 85 (A): CB 18.111 18.111 18.008 0.103 RESID 85 (A): H 7.479 7.479 7.772 -0.293 RESID 86 (E): N 116.850 116.850 117.000 -0.150 RESID 86 (E): HA 4.182 4.182 4.094 0.088 RESID 86 (E): C 178.085 178.085 178.620 -0.535 RESID 86 (E): CA 57.388 57.388 58.684 -1.296 RESID 86 (E): CB 29.520 29.520 29.326 0.194 RESID 86 (E): H 7.705 7.705 7.834 -0.129 RESID 87 (L): N 119.107 119.107 117.658 1.449 RESID 87 (L): HA 4.188 4.188 4.311 -0.123 RESID 87 (L): C 177.554 177.554 177.221 0.333 RESID 87 (L): CA 56.027 56.027 55.542 0.485 RESID 87 (L): CB 42.003 42.003 42.183 -0.180 RESID 87 (L): H 7.832 7.832 7.826 0.006 RESID 88 (R): N 119.046 119.046 119.026 0.020 RESID 88 (R): HA 4.336 4.336 4.089 0.247 RESID 88 (R): C 176.360 176.360 177.664 -1.304 RESID 88 (R): CA 56.529 56.529 58.339 -1.810 RESID 88 (R): CB 30.599 30.599 30.102 0.497 RESID 88 (R): H 7.922 7.922 7.395 0.527 RESID 89 (S): N 116.398 116.398 115.389 1.009 RESID 89 (S): HA 4.441 4.441 4.272 0.169 RESID 89 (S): C 173.377 173.377 175.042 -1.665 RESID 89 (S): CA 58.396 58.396 59.671 -1.275 RESID 89 (S): CB 64.055 64.055 63.349 0.707 RESID 89 (S): H 8.051 8.051 7.774 0.277 N HA C CA CB H RESID 4 (S): 0.100 0.157 0.587 0.556 0.807 0.067 RESID 5 (D): 3.029 -0.009 -1.473 0.563 0.172 -0.175 RESID 6 (L): 3.265 0.463 2.037 -1.820 0.102 0.044 RESID 7 (S): 6.360 -0.217 1.245 1.268 -1.213 0.147 RESID 8 (T): -2.690 0.290 0.392 -1.395 2.249 -0.605 RESID 9 (A): 3.363 0.189 0.498 -0.346 -0.061 0.460 RESID 10 (P): ----- 0.262 -0.086 0.017 0.637 ----- RESID 11 (T): -8.874 -0.079 -0.952 -0.737 0.420 -0.123 RESID 12 (L): -1.279 -0.058 0.278 -0.711 0.858 0.058 RESID 13 (D): -1.870 -0.033 -0.483 -0.154 0.970 -0.355 RESID 14 (S): -1.055 -0.011 0.890 0.415 -0.433 0.049 RESID 15 (L): 1.530 0.046 -0.766 0.313 0.517 -0.334 RESID 16 (R): -0.334 -0.008 -0.575 1.612 0.718 0.348 RESID 17 (V): 0.981 -0.141 0.343 0.533 1.176 -0.240 RESID 18 (W): -1.979 -0.110 1.579 1.996 0.727 -0.294 RESID 19 (L): -1.335 1.481 -0.020 1.008 2.074 1.646 RESID 20 (V): 0.939 -0.213 -0.172 1.677 0.091 0.845 RESID 21 (D): -1.623 -0.050 1.195 0.165 0.060 -0.899 RESID 22 (C): 2.634 -0.092 1.473 -0.475 0.737 0.153 RESID 23 (V): -0.021 -0.143 -0.541 1.726 1.101 1.081 RESID 24 (A): -1.227 -0.201 0.768 0.842 -0.825 0.479 RESID 25 (G): 20.939 ----- 0.753 -0.037 ----- 0.128 RESID 26 (H): -0.465 0.004 -1.113 1.201 -0.617 0.094 RESID 27 (L): -1.304 -0.235 -1.230 -0.793 -0.476 -0.368 RESID 28 (G): 3.274 ----- -0.298 1.364 ----- -0.523 RESID 29 (L): -1.012 0.311 -0.715 -1.931 3.173 0.440 RESID 30 (D): -0.013 -0.097 1.116 0.153 -0.969 -0.069 RESID 31 (A): -22.961 -0.369 -0.190 0.744 0.004 0.324 RESID 32 (A): -2.750 -0.060 0.834 -0.602 -0.357 -0.332 RESID 33 (T): -1.580 -0.319 0.027 0.990 -0.192 0.293 RESID 34 (I): -0.683 -0.332 -1.435 -1.826 -1.529 -0.632 RESID 35 (A): -9.037 0.397 0.653 -2.040 1.690 0.187 RESID 36 (T): -2.422 0.294 -2.230 -1.776 -1.266 0.555 RESID 37 (D): -1.709 0.008 -0.828 -2.599 -0.280 0.038 RESID 38 (L): -0.394 0.215 -0.806 -0.215 0.718 -0.908 RESID 39 (P): ----- -0.323 1.349 0.587 -0.378 ----- RESID 40 (L): 9.785 0.709 1.094 0.785 1.643 1.240 RESID 41 (T): -0.625 0.413 2.004 -0.881 -0.221 0.001 RESID 42 (S): 0.617 0.250 -2.010 0.593 -0.008 0.636 RESID 43 (Y): -1.645 0.353 -1.575 0.964 1.562 0.050 RESID 44 (G): 20.597 ----- 0.212 -0.945 ----- -0.707 RESID 45 (L): 2.274 -0.104 -1.999 2.317 0.068 -0.104 RESID 46 (D): 3.742 0.256 -0.811 -1.073 0.332 -0.476 RESID 47 (S): -1.473 -0.053 -0.287 0.684 -0.422 0.021 RESID 48 (V): 1.759 -0.096 2.095 0.816 0.197 -0.594 RESID 49 (Y): 1.839 0.152 1.299 -0.355 1.539 0.489 RESID 50 (A): -3.087 -0.146 -0.534 0.632 0.498 0.480 RESID 51 (L): 0.878 0.062 0.712 -0.336 0.472 0.174 RESID 52 (S): 0.766 0.140 0.359 0.569 -0.306 0.222 RESID 53 (I): -0.138 -0.165 -0.592 1.168 1.034 -0.675 RESID 54 (A): -0.232 -0.049 -0.700 0.522 -0.050 0.129 RESID 55 (A): -1.611 0.146 1.230 0.358 -0.270 0.030 RESID 56 (E): -0.774 0.353 1.022 0.444 -0.358 0.031 RESID 57 (L): 3.489 -0.579 -0.950 0.024 -0.002 -0.031 RESID 58 (E): 1.355 -0.011 0.301 0.973 0.876 0.221 RESID 59 (D): -1.707 0.100 -0.499 0.068 1.198 -0.205 RESID 60 (H): -0.484 0.055 -0.035 0.015 -0.254 0.820 RESID 61 (L): -1.394 -0.137 0.026 0.677 2.357 0.845 RESID 62 (D): -0.037 0.143 -0.498 -0.813 -0.127 0.390 RESID 63 (V): -4.051 0.062 0.544 -0.592 -0.491 -0.301 RESID 64 (S): -0.779 -0.107 -0.142 0.316 -0.311 0.060 RESID 65 (L): 1.941 -0.124 0.236 -0.478 0.927 0.897 RESID 66 (D): 3.737 -0.168 0.430 -0.377 -0.034 0.472 RESID 67 (P): ----- -0.150 -0.346 -0.728 0.038 ----- RESID 68 (T): 1.483 0.108 -0.301 -0.493 0.466 0.224 RESID 69 (L): 1.594 0.149 1.347 0.945 0.602 0.382 RESID 70 (I): -2.722 0.170 -1.062 -2.340 -0.272 0.148 RESID 71 (W): 2.713 0.085 1.332 0.607 -0.030 -0.173 RESID 72 (D): -1.231 -0.228 -0.736 -0.209 -1.031 0.275 RESID 73 (H): -0.272 -0.090 -2.195 1.225 -0.615 -0.256 RESID 74 (P): ----- 0.352 0.224 1.296 -0.807 ----- RESID 75 (T): 1.145 0.136 -0.438 -0.827 -1.135 0.159 RESID 76 (I): 1.648 -0.009 1.706 0.432 -0.783 1.105 RESID 77 (D): 3.703 0.085 0.619 0.646 -0.556 1.309 RESID 78 (A): 1.944 0.115 1.058 -0.073 0.396 1.007 RESID 79 (L): 1.983 -0.138 -0.639 0.730 0.744 0.928 RESID 80 (S): -1.207 0.228 -1.408 -3.578 0.361 -0.365 RESID 81 (T): -2.104 0.262 0.179 2.452 -1.618 -0.136 RESID 82 (A): -0.580 -0.009 0.974 -0.375 -0.886 -0.111 RESID 83 (L): -1.486 -0.126 -0.878 0.056 0.223 0.112 RESID 84 (V): -2.070 -0.086 0.504 0.954 -0.517 -0.655 RESID 85 (A): -1.248 0.146 0.844 -0.714 0.103 -0.293 RESID 86 (E): -0.150 0.088 -0.535 -1.296 0.194 -0.129 RESID 87 (L): 1.449 -0.123 0.333 0.485 -0.180 0.006 RESID 88 (R): 0.020 0.247 -1.304 -1.810 0.497 0.527 RESID 89 (S): 1.009 0.169 -1.665 -1.275 0.707 0.277 DATA CS_STAT_INFO N RMS: 4.875 ppm Count: 82 Average Difference: -0.246 +/- 4.899 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 90 Average Difference: -0.067 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 1.017 ppm Count: 87 Average Difference: -0.019 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 1.114 ppm Count: 87 Average Difference: -0.033 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 0.899 ppm Count: 84 Average Difference: -0.186 +/- 0.885 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 82 Average Difference: -0.122 +/- 0.511 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.433 4.433 4.365 0.068 RESID 3 (M): C 176.329 176.329 177.049 -0.720 RESID 3 (M): CA 55.845 55.845 56.966 -1.121 RESID 3 (M): CB 32.364 32.364 33.452 -1.088 RESID 4 (S): N 116.189 116.189 114.648 1.541 RESID 4 (S): HA 4.405 4.405 4.527 -0.122 RESID 4 (S): C 174.319 174.319 173.260 1.059 RESID 4 (S): CA 58.848 58.848 58.853 -0.006 RESID 4 (S): CB 63.741 63.741 63.246 0.495 RESID 4 (S): H 8.371 8.371 7.817 0.554 RESID 5 (D): N 121.631 121.631 126.962 -5.331 RESID 5 (D): HA 4.631 4.631 4.570 0.061 RESID 5 (D): C 176.127 176.127 175.596 0.531 RESID 5 (D): CA 54.410 54.410 53.903 0.507 RESID 5 (D): CB 41.073 41.073 40.673 0.400 RESID 5 (D): H 8.350 8.350 8.429 -0.079 RESID 6 (L): N 122.230 122.230 122.539 -0.309 RESID 6 (L): HA 4.325 4.325 4.184 0.141 RESID 6 (L): C 177.530 177.530 176.013 1.517 RESID 6 (L): CA 55.216 55.216 54.447 0.769 RESID 6 (L): CB 41.936 41.936 42.964 -1.028 RESID 6 (L): H 8.136 8.136 8.143 -0.007 RESID 7 (S): N 117.472 117.472 120.132 -2.660 RESID 7 (S): HA 4.394 4.394 4.573 -0.179 RESID 7 (S): C 174.615 174.615 174.344 0.271 RESID 7 (S): CA 58.950 58.950 58.561 0.389 RESID 7 (S): CB 63.710 63.710 64.148 -0.438 RESID 7 (S): H 8.407 8.407 8.181 0.226 RESID 8 (T): N 113.875 113.875 113.426 0.449 RESID 8 (T): HA 4.566 4.566 4.293 0.273 RESID 8 (T): C 173.995 173.995 173.464 0.531 RESID 8 (T): CA 61.772 61.772 62.450 -0.678 RESID 8 (T): CB 69.595 69.595 68.323 1.272 RESID 8 (T): H 7.920 7.920 8.180 -0.260 RESID 9 (A): N 126.484 126.484 124.342 2.142 RESID 9 (A): HA 4.537 4.537 4.814 -0.277 RESID 9 (A): C 174.855 174.855 174.795 0.060 RESID 9 (A): CA 50.848 50.848 49.699 1.149 RESID 9 (A): CB 18.062 18.062 19.115 -1.053 RESID 9 (A): H 8.177 8.177 7.397 0.780 RESID 10 (P): HA 4.538 4.538 4.440 0.098 RESID 10 (P): C 176.362 176.362 175.827 0.535 RESID 10 (P): CA 62.879 62.879 62.591 0.288 RESID 10 (P): CB 31.840 31.840 32.453 -0.613 RESID 11 (T): N 110.399 110.399 115.630 -5.231 RESID 11 (T): HA 4.399 4.399 4.463 -0.064 RESID 11 (T): C 175.097 175.097 175.692 -0.595 RESID 11 (T): CA 60.273 60.273 61.209 -0.936 RESID 11 (T): CB 71.369 71.369 70.470 0.899 RESID 11 (T): H 7.945 7.945 8.141 -0.196 RESID 12 (L): N 122.488 122.488 122.970 -0.482 RESID 12 (L): HA 3.922 3.922 3.905 0.017 RESID 12 (L): C 178.399 178.399 178.175 0.224 RESID 12 (L): CA 58.947 58.947 59.088 -0.141 RESID 12 (L): CB 42.006 42.006 41.452 0.554 RESID 12 (L): H 8.802 8.802 8.777 0.025 RESID 13 (D): N 115.249 115.249 116.871 -1.622 RESID 13 (D): HA 4.406 4.406 4.507 -0.101 RESID 13 (D): C 178.443 178.443 179.083 -0.640 RESID 13 (D): CA 57.507 57.507 57.342 0.165 RESID 13 (D): CB 40.704 40.704 39.769 0.935 RESID 13 (D): H 8.316 8.316 8.638 -0.322 RESID 14 (S): N 115.362 115.362 117.022 -1.660 RESID 14 (S): HA 4.327 4.327 4.303 0.024 RESID 14 (S): C 177.578 177.578 176.767 0.811 RESID 14 (S): CA 61.326 61.326 61.362 -0.036 RESID 14 (S): CB 62.795 62.795 62.886 -0.091 RESID 14 (S): H 7.997 7.997 8.522 -0.525 RESID 15 (L): N 125.243 125.243 123.746 1.497 RESID 15 (L): HA 4.354 4.354 4.530 -0.176 RESID 15 (L): C 178.061 178.061 179.018 -0.957 RESID 15 (L): CA 57.951 57.951 56.896 1.055 RESID 15 (L): CB 42.171 42.171 40.252 1.919 RESID 15 (L): H 8.351 8.351 7.715 0.636 RESID 16 (R): N 119.501 119.501 120.254 -0.753 RESID 16 (R): HA 3.894 3.894 3.926 -0.032 RESID 16 (R): C 177.873 177.873 178.518 -0.645 RESID 16 (R): CA 61.062 61.062 59.454 1.608 RESID 16 (R): CB 30.629 30.629 30.018 0.611 RESID 16 (R): H 8.492 8.492 8.033 0.459 RESID 17 (V): N 116.369 116.369 115.501 0.868 RESID 17 (V): HA 3.625 3.625 3.762 -0.137 RESID 17 (V): C 177.909 177.909 177.578 0.331 RESID 17 (V): CA 66.311 66.311 65.904 0.407 RESID 17 (V): CB 32.004 32.004 30.804 1.200 RESID 17 (V): H 7.669 7.669 7.961 -0.292 RESID 18 (W): N 120.931 120.931 122.998 -2.067 RESID 18 (W): HA 4.105 4.105 4.299 -0.194 RESID 18 (W): C 179.322 179.322 177.616 1.706 RESID 18 (W): CA 62.090 62.090 60.113 1.977 RESID 18 (W): CB 29.281 29.281 28.577 0.704 RESID 18 (W): H 7.897 7.897 8.111 -0.214 RESID 19 (L): N 119.716 119.716 121.167 -1.451 RESID 19 (L): HA 3.792 3.792 2.409 1.383 RESID 19 (L): C 178.608 178.608 178.816 -0.208 RESID 19 (L): CA 58.306 58.306 57.832 0.474 RESID 19 (L): CB 43.542 43.542 41.415 2.127 RESID 19 (L): H 9.081 9.081 7.805 1.276 RESID 20 (V): N 120.030 120.030 119.412 0.618 RESID 20 (V): HA 3.255 3.255 3.503 -0.248 RESID 20 (V): C 177.019 177.019 177.363 -0.344 RESID 20 (V): CA 67.717 67.717 66.078 1.639 RESID 20 (V): CB 31.267 31.267 31.213 0.054 RESID 20 (V): H 8.352 8.352 7.701 0.651 RESID 21 (D): N 118.576 118.576 120.352 -1.776 RESID 21 (D): HA 4.194 4.194 4.250 -0.056 RESID 21 (D): C 179.001 179.001 177.786 1.215 RESID 21 (D): CA 57.423 57.423 57.909 -0.486 RESID 21 (D): CB 40.153 40.153 40.525 -0.372 RESID 21 (D): H 7.483 7.483 8.514 -1.031 RESID 22 (C): N 121.824 121.824 118.675 3.149 RESID 22 (C): HA 3.764 3.764 3.890 -0.126 RESID 22 (C): C 178.089 178.089 176.502 1.587 RESID 22 (C): CA 61.882 61.882 62.848 -0.966 RESID 22 (C): CB 26.883 26.883 27.184 -0.301 RESID 22 (C): H 8.203 8.203 8.112 0.091 RESID 23 (V): N 120.075 120.075 120.055 0.020 RESID 23 (V): HA 3.355 3.355 3.492 -0.137 RESID 23 (V): C 177.280 177.280 177.827 -0.547 RESID 23 (V): CA 67.315 67.315 66.854 0.461 RESID 23 (V): CB 31.574 31.574 31.092 0.482 RESID 23 (V): H 8.716 8.716 7.984 0.732 RESID 24 (A): N 121.336 121.336 121.742 -0.406 RESID 24 (A): HA 3.617 3.617 3.881 -0.264 RESID 24 (A): C 180.241 180.241 179.669 0.572 RESID 24 (A): CA 56.165 56.165 55.512 0.653 RESID 24 (A): CB 17.269 17.269 18.086 -0.817 RESID 24 (A): H 8.720 8.720 8.476 0.244 RESID 25 (G): N 127.230 127.230 106.571 20.659 RESID 25 (G): C 176.751 176.751 176.296 0.455 RESID 25 (G): CA 46.725 46.725 46.873 -0.148 RESID 25 (G): H 7.999 7.999 7.833 0.166 RESID 26 (H): N 118.391 118.391 119.176 -0.785 RESID 26 (H): HA 4.320 4.320 4.341 -0.021 RESID 26 (H): C 176.194 176.194 177.176 -0.982 RESID 26 (H): CA 59.195 59.195 58.163 1.032 RESID 26 (H): CB 29.148 29.148 29.793 -0.645 RESID 26 (H): H 7.777 7.777 7.609 0.168 RESID 27 (L): N 115.175 115.175 117.461 -2.286 RESID 27 (L): HA 4.050 4.050 4.190 -0.140 RESID 27 (L): C 176.896 176.896 178.266 -1.370 RESID 27 (L): CA 54.956 54.956 56.000 -1.044 RESID 27 (L): CB 42.363 42.363 42.899 -0.536 RESID 27 (L): H 7.955 7.955 8.139 -0.184 RESID 28 (G): N 109.489 109.489 106.398 3.091 RESID 28 (G): C 174.510 174.510 174.782 -0.272 RESID 28 (G): CA 46.760 46.760 45.396 1.364 RESID 28 (G): H 7.768 7.768 8.281 -0.513 RESID 29 (L): N 118.747 118.747 119.990 -1.243 RESID 29 (L): HA 4.595 4.595 4.266 0.329 RESID 29 (L): C 175.604 175.604 176.347 -0.743 RESID 29 (L): CA 52.510 52.510 54.535 -2.025 RESID 29 (L): CB 45.600 45.600 42.514 3.086 RESID 29 (L): H 7.883 7.883 7.417 0.466 RESID 30 (D): N 119.300 119.300 119.557 -0.257 RESID 30 (D): HA 4.483 4.483 4.628 -0.145 RESID 30 (D): C 178.020 178.020 176.611 1.409 RESID 30 (D): CA 53.754 53.754 54.312 -0.558 RESID 30 (D): CB 41.508 41.508 41.002 0.506 RESID 30 (D): H 8.339 8.339 8.413 -0.074 RESID 31 (A): N 107.440 107.440 129.514 -22.074 RESID 31 (A): HA 3.628 3.628 3.938 -0.310 RESID 31 (A): C 178.446 178.446 179.153 -0.707 RESID 31 (A): CA 55.454 55.454 54.867 0.586 RESID 31 (A): CB 18.717 18.717 18.731 -0.014 RESID 31 (A): H 9.073 9.073 8.799 0.274 RESID 32 (A): N 117.027 117.027 120.236 -3.209 RESID 32 (A): HA 4.124 4.124 4.167 -0.043 RESID 32 (A): C 178.812 178.812 178.507 0.305 RESID 32 (A): CA 53.841 53.841 54.576 -0.735 RESID 32 (A): CB 18.597 18.597 18.884 -0.287 RESID 32 (A): H 8.371 8.371 8.160 0.211 RESID 33 (T): N 107.351 107.351 108.206 -0.855 RESID 33 (T): HA 4.314 4.314 4.573 -0.259 RESID 33 (T): C 174.256 174.256 174.247 0.009 RESID 33 (T): CA 61.934 61.934 60.618 1.316 RESID 33 (T): CB 69.812 69.812 69.183 0.629 RESID 33 (T): H 7.870 7.870 7.598 0.272 RESID 34 (I): N 122.110 122.110 122.631 -0.521 RESID 34 (I): HA 3.641 3.641 3.844 -0.203 RESID 34 (I): C 174.236 174.236 176.718 -2.482 RESID 34 (I): CA 60.686 60.686 63.618 -2.932 RESID 34 (I): CB 36.987 36.987 37.884 -0.897 RESID 34 (I): H 7.006 7.006 7.675 -0.669 RESID 35 (A): N 107.070 107.070 116.561 -9.491 RESID 35 (A): HA 4.763 4.763 4.428 0.335 RESID 35 (A): C 179.475 179.475 178.369 1.106 RESID 35 (A): CA 50.806 50.806 52.207 -1.401 RESID 35 (A): CB 20.294 20.294 18.970 1.324 RESID 35 (A): H 8.445 8.445 8.234 0.211 RESID 36 (T): N 112.131 112.131 114.383 -2.252 RESID 36 (T): HA 4.124 4.124 3.852 0.272 RESID 36 (T): C 173.072 173.072 174.284 -1.212 RESID 36 (T): CA 64.129 64.129 65.868 -1.739 RESID 36 (T): CB 67.363 67.363 68.642 -1.279 RESID 36 (T): H 9.005 9.005 8.547 0.458 RESID 37 (D): N 116.976 116.976 118.420 -1.444 RESID 37 (D): HA 4.752 4.752 4.855 -0.103 RESID 37 (D): C 175.440 175.440 175.442 -0.002 RESID 37 (D): CA 52.265 52.265 52.922 -0.658 RESID 37 (D): CB 40.676 40.676 39.935 0.740 RESID 37 (D): H 8.599 8.599 8.504 0.095 RESID 38 (L): N 120.576 120.576 120.708 -0.132 RESID 38 (L): HA 4.966 4.966 4.776 0.190 RESID 38 (L): C 174.342 174.342 174.611 -0.269 RESID 38 (L): CA 51.765 51.765 51.814 -0.049 RESID 38 (L): CB 43.470 43.470 45.200 -1.730 RESID 38 (L): H 6.888 6.888 8.246 -1.358 RESID 39 (P): HA 4.326 4.326 4.799 -0.473 RESID 39 (P): C 179.463 179.463 178.059 1.404 RESID 39 (P): CA 62.686 62.686 61.931 0.755 RESID 39 (P): CB 32.013 32.013 32.423 -0.410 RESID 40 (L): N 124.956 124.956 116.110 8.846 RESID 40 (L): HA 4.293 4.293 3.781 0.512 RESID 40 (L): C 179.437 179.437 178.194 1.243 RESID 40 (L): CA 57.933 57.933 57.553 0.380 RESID 40 (L): CB 42.555 42.555 40.707 1.848 RESID 40 (L): H 9.138 9.138 7.881 1.257 RESID 41 (T): N 110.392 110.392 110.737 -0.345 RESID 41 (T): HA 4.291 4.291 3.885 0.406 RESID 41 (T): C 178.361 178.361 176.542 1.819 RESID 41 (T): CA 64.361 64.361 65.316 -0.955 RESID 41 (T): CB 68.141 68.141 68.060 0.081 RESID 41 (T): H 8.111 8.111 8.068 0.043 RESID 42 (S): N 119.740 119.740 118.675 1.065 RESID 42 (S): HA 4.271 4.271 4.053 0.218 RESID 42 (S): C 174.329 174.329 176.026 -1.697 RESID 42 (S): CA 61.374 61.374 60.794 0.580 RESID 42 (S): CB 62.709 62.709 62.739 -0.030 RESID 42 (S): H 8.185 8.185 7.611 0.574 RESID 43 (Y): N 118.040 118.040 118.003 0.037 RESID 43 (Y): HA 4.684 4.684 4.397 0.287 RESID 43 (Y): C 175.130 175.130 176.829 -1.699 RESID 43 (Y): CA 57.491 57.491 57.111 0.380 RESID 43 (Y): CB 39.154 39.154 38.278 0.876 RESID 43 (Y): H 7.306 7.306 7.360 -0.054 RESID 44 (G): N 128.440 128.440 107.566 20.874 RESID 44 (G): C 174.473 174.473 174.810 -0.337 RESID 44 (G): CA 44.749 44.749 45.714 -0.965 RESID 44 (G): H 7.581 7.581 8.234 -0.653 RESID 45 (L): N 119.632 119.632 117.446 2.186 RESID 45 (L): HA 4.062 4.062 4.216 -0.154 RESID 45 (L): C 174.242 174.242 176.502 -2.260 RESID 45 (L): CA 56.991 56.991 55.193 1.798 RESID 45 (L): CB 42.355 42.355 42.544 -0.189 RESID 45 (L): H 7.186 7.186 7.581 -0.395 RESID 46 (D): N 125.972 125.972 122.884 3.088 RESID 46 (D): HA 4.948 4.948 4.671 0.277 RESID 46 (D): C 176.681 176.681 177.530 -0.849 RESID 46 (D): CA 52.602 52.602 53.975 -1.373 RESID 46 (D): CB 42.627 42.627 41.796 0.831 RESID 46 (D): H 7.639 7.639 8.174 -0.535 RESID 47 (S): N 114.070 114.070 115.463 -1.393 RESID 47 (S): HA 4.258 4.258 4.489 -0.231 RESID 47 (S): C 175.752 175.752 176.667 -0.915 RESID 47 (S): CA 62.092 62.092 61.587 0.505 RESID 47 (S): CB 62.795 62.795 63.331 -0.536 RESID 47 (S): H 8.689 8.689 8.630 0.059 RESID 48 (V): N 122.568 122.568 120.484 2.084 RESID 48 (V): HA 3.718 3.718 3.876 -0.158 RESID 48 (V): C 179.567 179.567 177.683 1.884 RESID 48 (V): CA 66.184 66.184 65.187 0.997 RESID 48 (V): CB 31.441 31.441 31.459 -0.018 RESID 48 (V): H 7.601 7.601 8.137 -0.536 RESID 49 (Y): N 120.689 120.689 120.918 -0.229 RESID 49 (Y): HA 4.449 4.449 4.101 0.348 RESID 49 (Y): C 178.575 178.575 177.145 1.430 RESID 49 (Y): CA 60.553 60.553 61.248 -0.695 RESID 49 (Y): CB 38.878 38.878 37.968 0.909 RESID 49 (Y): H 8.656 8.656 8.009 0.647 RESID 50 (A): N 120.368 120.368 121.866 -1.498 RESID 50 (A): HA 3.755 3.755 3.855 -0.100 RESID 50 (A): C 178.950 178.950 179.429 -0.479 RESID 50 (A): CA 55.923 55.923 55.093 0.830 RESID 50 (A): CB 18.301 18.301 17.642 0.659 RESID 50 (A): H 8.610 8.610 7.918 0.692 RESID 51 (L): N 117.217 117.217 118.531 -1.314 RESID 51 (L): HA 4.087 4.087 3.983 0.104 RESID 51 (L): C 179.836 179.836 178.714 1.122 RESID 51 (L): CA 57.982 57.982 58.299 -0.317 RESID 51 (L): CB 41.649 41.649 41.812 -0.163 RESID 51 (L): H 7.777 7.777 7.744 0.033 RESID 52 (S): N 116.010 116.010 114.374 1.636 RESID 52 (S): HA 4.322 4.322 4.081 0.241 RESID 52 (S): C 177.047 177.047 176.459 0.588 RESID 52 (S): CA 61.819 61.819 61.162 0.657 RESID 52 (S): CB 62.775 62.775 62.411 0.364 RESID 52 (S): H 7.698 7.698 7.450 0.248 RESID 53 (I): N 122.233 122.233 121.548 0.685 RESID 53 (I): HA 3.568 3.568 3.583 -0.015 RESID 53 (I): C 177.401 177.401 177.779 -0.378 RESID 53 (I): CA 64.772 64.772 62.976 1.796 RESID 53 (I): CB 37.757 37.757 36.267 1.490 RESID 53 (I): H 8.123 8.123 8.420 -0.297 RESID 54 (A): N 121.615 121.615 122.046 -0.431 RESID 54 (A): HA 3.903 3.903 3.916 -0.013 RESID 54 (A): C 178.862 178.862 179.461 -0.599 RESID 54 (A): CA 55.935 55.935 55.381 0.554 RESID 54 (A): CB 17.757 17.757 17.786 -0.029 RESID 54 (A): H 8.237 8.237 8.449 -0.212 RESID 55 (A): N 118.798 118.798 121.008 -2.210 RESID 55 (A): HA 4.294 4.294 3.964 0.330 RESID 55 (A): C 180.737 180.737 179.756 0.981 RESID 55 (A): CA 54.997 54.997 54.836 0.161 RESID 55 (A): CB 18.034 18.034 18.317 -0.283 RESID 55 (A): H 7.852 7.852 7.791 0.061 RESID 56 (E): N 119.441 119.441 119.462 -0.021 RESID 56 (E): HA 4.307 4.307 4.015 0.292 RESID 56 (E): C 180.105 180.105 179.396 0.709 RESID 56 (E): CA 59.537 59.537 59.258 0.279 RESID 56 (E): CB 29.437 29.437 29.629 -0.192 RESID 56 (E): H 7.884 7.884 7.911 -0.027 RESID 57 (L): N 121.936 121.936 119.098 2.838 RESID 57 (L): HA 3.921 3.921 4.181 -0.260 RESID 57 (L): C 178.628 178.628 179.719 -1.091 RESID 57 (L): CA 58.266 58.266 58.240 0.025 RESID 57 (L): CB 42.326 42.326 42.173 0.152 RESID 57 (L): H 8.620 8.620 8.534 0.086 RESID 58 (E): N 119.453 119.453 118.540 0.913 RESID 58 (E): HA 4.021 4.021 3.983 0.038 RESID 58 (E): C 179.471 179.471 179.165 0.306 RESID 58 (E): CA 59.998 59.998 59.160 0.838 RESID 58 (E): CB 29.703 29.703 28.778 0.925 RESID 58 (E): H 8.481 8.481 8.304 0.177 RESID 59 (D): N 117.533 117.533 119.585 -2.052 RESID 59 (D): HA 4.475 4.475 4.492 -0.017 RESID 59 (D): C 177.832 177.832 178.819 -0.987 RESID 59 (D): CA 56.730 56.730 56.830 -0.100 RESID 59 (D): CB 41.579 41.579 40.527 1.052 RESID 59 (D): H 7.768 7.768 8.250 -0.482 RESID 60 (H): N 116.220 116.220 118.257 -2.037 RESID 60 (H): HA 4.407 4.407 4.418 -0.011 RESID 60 (H): C 175.797 175.797 176.244 -0.447 RESID 60 (H): CA 58.155 58.155 58.634 -0.479 RESID 60 (H): CB 29.910 29.910 29.954 -0.045 RESID 60 (H): H 8.276 8.276 7.977 0.299 RESID 61 (L): N 115.186 115.186 119.159 -3.973 RESID 61 (L): HA 4.182 4.182 4.340 -0.158 RESID 61 (L): C 175.794 175.794 175.992 -0.198 RESID 61 (L): CA 54.363 54.363 54.263 0.100 RESID 61 (L): CB 43.226 43.226 40.245 2.981 RESID 61 (L): H 8.210 8.210 7.325 0.885 RESID 62 (D): N 119.028 119.028 119.098 -0.070 RESID 62 (D): HA 4.429 4.429 4.238 0.191 RESID 62 (D): C 174.610 174.610 175.087 -0.477 RESID 62 (D): CA 54.914 54.914 55.774 -0.860 RESID 62 (D): CB 39.379 39.379 39.250 0.129 RESID 62 (D): H 8.019 8.019 7.774 0.245 RESID 63 (V): N 110.967 110.967 113.558 -2.591 RESID 63 (V): HA 4.526 4.526 4.466 0.060 RESID 63 (V): C 174.227 174.227 173.740 0.487 RESID 63 (V): CA 59.196 59.196 59.547 -0.352 RESID 63 (V): CB 35.518 35.518 35.645 -0.127 RESID 63 (V): H 7.394 7.394 7.639 -0.245 RESID 64 (S): N 116.252 116.252 115.682 0.570 RESID 64 (S): HA 4.648 4.648 4.965 -0.317 RESID 64 (S): C 174.091 174.091 173.886 0.205 RESID 64 (S): CA 57.416 57.416 57.257 0.159 RESID 64 (S): CB 63.835 63.835 64.512 -0.677 RESID 64 (S): H 8.214 8.214 8.137 0.077 RESID 65 (L): N 125.917 125.917 123.842 2.075 RESID 65 (L): HA 4.548 4.548 4.704 -0.156 RESID 65 (L): C 175.819 175.819 175.679 0.140 RESID 65 (L): CA 53.530 53.530 53.929 -0.399 RESID 65 (L): CB 44.310 44.310 43.394 0.916 RESID 65 (L): H 9.101 9.101 8.141 0.960 RESID 66 (D): N 124.439 124.439 120.272 4.167 RESID 66 (D): HA 4.812 4.812 5.069 -0.257 RESID 66 (D): C 175.761 175.761 175.822 -0.061 RESID 66 (D): CA 51.788 51.788 51.794 -0.006 RESID 66 (D): CB 42.170 42.170 42.105 0.065 RESID 66 (D): H 8.514 8.514 8.025 0.489 RESID 67 (P): HA 4.215 4.215 4.352 -0.137 RESID 67 (P): C 177.725 177.725 178.111 -0.386 RESID 67 (P): CA 64.891 64.891 65.630 -0.739 RESID 67 (P): CB 32.124 32.124 32.075 0.049 RESID 68 (T): N 110.689 110.689 109.470 1.219 RESID 68 (T): HA 4.340 4.340 4.263 0.077 RESID 68 (T): C 175.675 175.675 176.110 -0.435 RESID 68 (T): CA 64.362 64.362 64.668 -0.306 RESID 68 (T): CB 69.016 69.016 68.195 0.821 RESID 68 (T): H 8.459 8.459 8.313 0.146 RESID 69 (L): N 122.728 122.728 119.995 2.733 RESID 69 (L): HA 4.211 4.211 4.322 -0.111 RESID 69 (L): C 178.891 178.891 178.557 0.334 RESID 69 (L): CA 58.293 58.293 56.837 1.456 RESID 69 (L): CB 42.727 42.727 41.939 0.788 RESID 69 (L): H 7.808 7.808 7.578 0.230 RESID 70 (I): N 115.781 115.781 119.283 -3.502 RESID 70 (I): HA 3.728 3.728 3.562 0.166 RESID 70 (I): C 175.998 175.998 176.713 -0.715 RESID 70 (I): CA 63.215 63.215 65.194 -1.978 RESID 70 (I): CB 37.580 37.580 37.733 -0.153 RESID 70 (I): H 7.651 7.651 7.400 0.251 RESID 71 (W): N 118.548 118.548 116.091 2.457 RESID 71 (W): HA 4.501 4.501 4.406 0.095 RESID 71 (W): C 177.869 177.869 176.558 1.311 RESID 71 (W): CA 57.874 57.874 57.528 0.346 RESID 71 (W): CB 29.419 29.419 29.240 0.179 RESID 71 (W): H 7.207 7.207 7.411 -0.204 RESID 72 (D): N 116.858 116.858 117.824 -0.966 RESID 72 (D): HA 4.465 4.465 4.703 -0.238 RESID 72 (D): C 176.148 176.148 177.102 -0.954 RESID 72 (D): CA 55.103 55.103 55.575 -0.472 RESID 72 (D): CB 40.701 40.701 41.249 -0.548 RESID 72 (D): H 8.070 8.070 7.893 0.177 RESID 73 (H): N 116.676 116.676 117.614 -0.938 RESID 73 (H): HA 4.967 4.967 5.048 -0.081 RESID 73 (H): C 171.662 171.662 173.713 -2.051 RESID 73 (H): CA 53.085 53.085 52.453 0.632 RESID 73 (H): CB 28.462 28.462 28.358 0.104 RESID 73 (H): H 7.550 7.550 7.566 -0.016 RESID 74 (P): HA 4.744 4.744 4.400 0.344 RESID 74 (P): C 176.973 176.973 176.583 0.390 RESID 74 (P): CA 65.121 65.121 63.782 1.339 RESID 74 (P): CB 31.743 31.743 32.450 -0.707 RESID 75 (T): N 109.710 109.710 109.294 0.416 RESID 75 (T): HA 4.799 4.799 4.665 0.134 RESID 75 (T): C 174.104 174.104 175.161 -1.057 RESID 75 (T): CA 58.430 58.430 59.771 -1.341 RESID 75 (T): CB 71.148 71.148 71.287 -0.139 RESID 75 (T): H 7.495 7.495 7.398 0.097 RESID 76 (I): N 123.173 123.173 123.167 0.006 RESID 76 (I): HA 3.722 3.722 3.704 0.018 RESID 76 (I): C 179.258 179.258 177.291 1.967 RESID 76 (I): CA 65.894 65.894 66.108 -0.214 RESID 76 (I): CB 37.014 37.014 37.882 -0.868 RESID 76 (I): H 9.386 9.386 8.864 0.522 RESID 77 (D): N 123.849 123.849 120.626 3.223 RESID 77 (D): HA 4.338 4.338 4.213 0.125 RESID 77 (D): C 178.211 178.211 177.453 0.758 RESID 77 (D): CA 58.388 58.388 58.001 0.387 RESID 77 (D): CB 40.090 40.090 40.049 0.041 RESID 77 (D): H 9.561 9.561 8.444 1.117 RESID 78 (A): N 123.718 123.718 121.544 2.174 RESID 78 (A): HA 4.183 4.183 3.990 0.193 RESID 78 (A): C 180.705 180.705 179.136 1.569 RESID 78 (A): CA 54.837 54.837 54.752 0.085 RESID 78 (A): CB 18.918 18.918 18.605 0.313 RESID 78 (A): H 8.441 8.441 7.887 0.554 RESID 79 (L): N 121.699 121.699 120.224 1.475 RESID 79 (L): HA 3.955 3.955 4.072 -0.117 RESID 79 (L): C 178.243 178.243 178.891 -0.648 RESID 79 (L): CA 58.153 58.153 57.431 0.722 RESID 79 (L): CB 41.845 41.845 40.764 1.081 RESID 79 (L): H 8.961 8.961 8.339 0.622 RESID 80 (S): N 113.533 113.533 114.625 -1.092 RESID 80 (S): HA 4.477 4.477 4.235 0.242 RESID 80 (S): C 175.479 175.479 176.815 -1.336 RESID 80 (S): CA 58.342 58.342 62.537 -4.195 RESID 80 (S): CB 62.825 62.825 62.999 -0.174 RESID 80 (S): H 8.573 8.573 8.911 -0.338 RESID 81 (T): N 117.244 117.244 118.612 -1.368 RESID 81 (T): HA 4.202 4.202 3.912 0.290 RESID 81 (T): C 176.420 176.420 176.199 0.221 RESID 81 (T): CA 68.943 68.943 66.511 2.432 RESID 81 (T): CB 66.779 66.779 68.642 -1.863 RESID 81 (T): H 7.717 7.717 7.977 -0.260 RESID 82 (A): N 123.805 123.805 123.980 -0.175 RESID 82 (A): HA 4.046 4.046 4.116 -0.070 RESID 82 (A): C 180.264 180.264 179.259 1.005 RESID 82 (A): CA 54.738 54.738 54.942 -0.204 RESID 82 (A): CB 17.419 17.419 18.098 -0.679 RESID 82 (A): H 7.807 7.807 7.736 0.071 RESID 83 (L): N 118.447 118.447 119.928 -1.481 RESID 83 (L): HA 3.924 3.924 4.048 -0.124 RESID 83 (L): C 178.602 178.602 179.452 -0.850 RESID 83 (L): CA 57.688 57.688 57.614 0.074 RESID 83 (L): CB 42.501 42.501 42.241 0.260 RESID 83 (L): H 8.296 8.296 7.957 0.339 RESID 84 (V): N 117.009 117.009 118.758 -1.749 RESID 84 (V): HA 3.605 3.605 3.689 -0.084 RESID 84 (V): C 177.903 177.903 177.263 0.640 RESID 84 (V): CA 66.418 66.418 65.218 1.200 RESID 84 (V): CB 31.357 31.357 31.854 -0.497 RESID 84 (V): H 7.891 7.891 8.354 -0.463 RESID 85 (A): N 120.913 120.913 123.153 -2.240 RESID 85 (A): HA 4.170 4.170 4.008 0.162 RESID 85 (A): C 179.937 179.937 179.161 0.776 RESID 85 (A): CA 54.618 54.618 55.110 -0.492 RESID 85 (A): CB 18.111 18.111 18.140 -0.029 RESID 85 (A): H 7.479 7.479 7.664 -0.185 RESID 86 (E): N 116.850 116.850 118.548 -1.698 RESID 86 (E): HA 4.182 4.182 4.031 0.151 RESID 86 (E): C 178.085 178.085 177.185 0.900 RESID 86 (E): CA 57.388 57.388 58.612 -1.224 RESID 86 (E): CB 29.520 29.520 28.705 0.815 RESID 86 (E): H 7.705 7.705 7.929 -0.224 RESID 87 (L): N 119.107 119.107 117.343 1.764 RESID 87 (L): HA 4.188 4.188 4.384 -0.196 RESID 87 (L): C 177.554 177.554 178.295 -0.741 RESID 87 (L): CA 56.027 56.027 55.554 0.473 RESID 87 (L): CB 42.003 42.003 42.555 -0.552 RESID 87 (L): H 7.832 7.832 7.521 0.311 RESID 88 (R): N 119.046 119.046 118.195 0.851 RESID 88 (R): HA 4.336 4.336 4.441 -0.105 RESID 88 (R): C 176.360 176.360 176.041 0.319 RESID 88 (R): CA 56.529 56.529 56.057 0.472 RESID 88 (R): CB 30.599 30.599 31.427 -0.828 RESID 88 (R): H 7.922 7.922 8.239 -0.317 RESID 89 (S): N 116.398 116.398 113.701 2.697 RESID 89 (S): HA 4.441 4.441 4.610 -0.169 RESID 89 (S): C 173.377 173.377 172.863 0.514 RESID 89 (S): CA 58.396 58.396 57.822 0.574 RESID 89 (S): CB 64.055 64.055 66.621 -2.566 RESID 89 (S): H 8.051 8.051 7.608 0.443 N HA C CA CB H RESID 4 (S): 1.541 -0.122 1.059 -0.006 0.495 0.554 RESID 5 (D): -5.331 0.061 0.531 0.507 0.400 -0.079 RESID 6 (L): -0.309 0.141 1.517 0.769 -1.028 -0.007 RESID 7 (S): -2.660 -0.179 0.271 0.389 -0.438 0.226 RESID 8 (T): 0.449 0.273 0.531 -0.678 1.272 -0.260 RESID 9 (A): 2.142 -0.277 0.060 1.149 -1.053 0.780 RESID 10 (P): ----- 0.098 0.535 0.288 -0.613 ----- RESID 11 (T): -5.231 -0.064 -0.595 -0.936 0.899 -0.196 RESID 12 (L): -0.482 0.017 0.224 -0.141 0.554 0.025 RESID 13 (D): -1.622 -0.101 -0.640 0.165 0.935 -0.322 RESID 14 (S): -1.660 0.024 0.811 -0.036 -0.091 -0.525 RESID 15 (L): 1.497 -0.176 -0.957 1.055 1.919 0.636 RESID 16 (R): -0.753 -0.032 -0.645 1.608 0.611 0.459 RESID 17 (V): 0.868 -0.137 0.331 0.407 1.200 -0.292 RESID 18 (W): -2.067 -0.194 1.706 1.977 0.704 -0.214 RESID 19 (L): -1.451 1.383 -0.208 0.474 2.127 1.276 RESID 20 (V): 0.618 -0.248 -0.344 1.639 0.054 0.651 RESID 21 (D): -1.776 -0.056 1.215 -0.486 -0.372 -1.031 RESID 22 (C): 3.149 -0.126 1.587 -0.966 -0.301 0.091 RESID 23 (V): 0.020 -0.137 -0.547 0.461 0.482 0.732 RESID 24 (A): -0.406 -0.264 0.572 0.653 -0.817 0.244 RESID 25 (G): 20.659 ----- 0.455 -0.148 ----- 0.166 RESID 26 (H): -0.785 -0.021 -0.982 1.032 -0.645 0.168 RESID 27 (L): -2.286 -0.140 -1.370 -1.044 -0.536 -0.184 RESID 28 (G): 3.091 ----- -0.272 1.364 ----- -0.513 RESID 29 (L): -1.243 0.329 -0.743 -2.025 3.086 0.466 RESID 30 (D): -0.257 -0.145 1.409 -0.558 0.506 -0.074 RESID 31 (A): -22.074 -0.310 -0.707 0.586 -0.014 0.274 RESID 32 (A): -3.209 -0.043 0.305 -0.735 -0.287 0.211 RESID 33 (T): -0.855 -0.259 0.009 1.316 0.629 0.272 RESID 34 (I): -0.521 -0.203 -2.482 -2.932 -0.897 -0.669 RESID 35 (A): -9.491 0.335 1.106 -1.401 1.324 0.211 RESID 36 (T): -2.252 0.272 -1.212 -1.739 -1.279 0.458 RESID 37 (D): -1.444 -0.103 -0.002 -0.658 0.740 0.095 RESID 38 (L): -0.132 0.190 -0.269 -0.049 -1.730 -1.358 RESID 39 (P): ----- -0.473 1.404 0.755 -0.410 ----- RESID 40 (L): 8.846 0.512 1.243 0.380 1.848 1.257 RESID 41 (T): -0.345 0.406 1.819 -0.955 0.081 0.043 RESID 42 (S): 1.065 0.218 -1.697 0.580 -0.030 0.574 RESID 43 (Y): 0.037 0.287 -1.699 0.380 0.876 -0.054 RESID 44 (G): 20.874 ----- -0.337 -0.965 ----- -0.653 RESID 45 (L): 2.186 -0.154 -2.260 1.798 -0.189 -0.395 RESID 46 (D): 3.088 0.277 -0.849 -1.373 0.831 -0.535 RESID 47 (S): -1.393 -0.231 -0.915 0.505 -0.536 0.059 RESID 48 (V): 2.084 -0.158 1.884 0.997 -0.018 -0.536 RESID 49 (Y): -0.229 0.348 1.430 -0.695 0.909 0.647 RESID 50 (A): -1.498 -0.100 -0.479 0.830 0.659 0.692 RESID 51 (L): -1.314 0.104 1.122 -0.317 -0.163 0.033 RESID 52 (S): 1.636 0.241 0.588 0.657 0.364 0.248 RESID 53 (I): 0.685 -0.015 -0.378 1.796 1.490 -0.297 RESID 54 (A): -0.431 -0.013 -0.599 0.554 -0.029 -0.212 RESID 55 (A): -2.210 0.330 0.981 0.161 -0.283 0.061 RESID 56 (E): -0.021 0.292 0.709 0.279 -0.192 -0.027 RESID 57 (L): 2.838 -0.260 -1.091 0.025 0.152 0.086 RESID 58 (E): 0.913 0.038 0.306 0.838 0.925 0.177 RESID 59 (D): -2.052 -0.017 -0.987 -0.100 1.052 -0.482 RESID 60 (H): -2.037 -0.011 -0.447 -0.479 -0.045 0.299 RESID 61 (L): -3.973 -0.158 -0.198 0.100 2.981 0.885 RESID 62 (D): -0.070 0.191 -0.477 -0.860 0.129 0.245 RESID 63 (V): -2.591 0.060 0.487 -0.352 -0.127 -0.245 RESID 64 (S): 0.570 -0.317 0.205 0.159 -0.677 0.077 RESID 65 (L): 2.075 -0.156 0.140 -0.399 0.916 0.960 RESID 66 (D): 4.167 -0.257 -0.061 -0.006 0.065 0.489 RESID 67 (P): ----- -0.137 -0.386 -0.739 0.049 ----- RESID 68 (T): 1.219 0.077 -0.435 -0.306 0.821 0.146 RESID 69 (L): 2.733 -0.111 0.334 1.456 0.788 0.230 RESID 70 (I): -3.502 0.166 -0.715 -1.978 -0.153 0.251 RESID 71 (W): 2.457 0.095 1.311 0.346 0.179 -0.204 RESID 72 (D): -0.966 -0.238 -0.954 -0.472 -0.548 0.177 RESID 73 (H): -0.938 -0.081 -2.051 0.632 0.104 -0.016 RESID 74 (P): ----- 0.344 0.390 1.339 -0.707 ----- RESID 75 (T): 0.416 0.134 -1.057 -1.341 -0.139 0.097 RESID 76 (I): 0.006 0.018 1.967 -0.214 -0.868 0.522 RESID 77 (D): 3.223 0.125 0.758 0.387 0.041 1.117 RESID 78 (A): 2.174 0.193 1.569 0.085 0.313 0.554 RESID 79 (L): 1.475 -0.117 -0.648 0.722 1.081 0.622 RESID 80 (S): -1.092 0.242 -1.336 -4.195 -0.174 -0.338 RESID 81 (T): -1.368 0.290 0.221 2.432 -1.863 -0.260 RESID 82 (A): -0.175 -0.070 1.005 -0.204 -0.679 0.071 RESID 83 (L): -1.481 -0.124 -0.850 0.074 0.260 0.339 RESID 84 (V): -1.749 -0.084 0.640 1.200 -0.497 -0.463 RESID 85 (A): -2.240 0.162 0.776 -0.492 -0.029 -0.185 RESID 86 (E): -1.698 0.151 0.900 -1.224 0.815 -0.224 RESID 87 (L): 1.764 -0.196 -0.741 0.473 -0.552 0.311 RESID 88 (R): 0.851 -0.105 0.319 0.472 -0.828 -0.317 RESID 89 (S): 2.697 -0.169 0.514 0.574 -2.566 0.443 DATA CS_STAT_INFO N RMS: 4.715 ppm Count: 82 Average Difference: -0.030 +/- 4.743 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 90 Average Difference: -0.041 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.989 ppm Count: 87 Average Difference: -0.033 +/- 0.994 ppm DATA CS_STAT_INFO CA RMS: 1.065 ppm Count: 87 Average Difference: -0.040 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 0.953 ppm Count: 84 Average Difference: -0.145 +/- 0.948 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 82 Average Difference: -0.104 +/- 0.476 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.433 4.433 4.453 -0.020 RESID 3 (M): C 176.329 176.329 174.838 1.491 RESID 3 (M): CA 55.845 55.845 55.355 0.490 RESID 3 (M): CB 32.364 32.364 33.485 -1.121 RESID 4 (S): N 116.189 116.189 122.754 -6.565 RESID 4 (S): HA 4.405 4.405 4.169 0.236 RESID 4 (S): C 174.319 174.319 173.406 0.913 RESID 4 (S): CA 58.848 58.848 59.945 -1.097 RESID 4 (S): CB 63.741 63.741 63.566 0.175 RESID 4 (S): H 8.371 8.371 8.911 -0.540 RESID 5 (D): N 121.631 121.631 117.953 3.678 RESID 5 (D): HA 4.631 4.631 4.400 0.231 RESID 5 (D): C 176.127 176.127 175.917 0.210 RESID 5 (D): CA 54.410 54.410 54.807 -0.397 RESID 5 (D): CB 41.073 41.073 39.307 1.766 RESID 5 (D): H 8.350 8.350 8.614 -0.264 RESID 6 (L): N 122.230 122.230 120.723 1.507 RESID 6 (L): HA 4.325 4.325 4.277 0.048 RESID 6 (L): C 177.530 177.530 177.315 0.215 RESID 6 (L): CA 55.216 55.216 55.129 0.087 RESID 6 (L): CB 41.936 41.936 42.525 -0.589 RESID 6 (L): H 8.136 8.136 8.112 0.024 RESID 7 (S): N 117.472 117.472 114.069 3.403 RESID 7 (S): HA 4.394 4.394 4.602 -0.208 RESID 7 (S): C 174.615 174.615 174.098 0.517 RESID 7 (S): CA 58.950 58.950 58.052 0.898 RESID 7 (S): CB 63.710 63.710 63.961 -0.251 RESID 7 (S): H 8.407 8.407 8.095 0.312 RESID 8 (T): N 113.875 113.875 114.090 -0.215 RESID 8 (T): HA 4.566 4.566 4.029 0.537 RESID 8 (T): C 173.995 173.995 173.042 0.953 RESID 8 (T): CA 61.772 61.772 63.504 -1.732 RESID 8 (T): CB 69.595 69.595 68.286 1.309 RESID 8 (T): H 7.920 7.920 8.283 -0.363 RESID 9 (A): N 126.484 126.484 119.235 7.249 RESID 9 (A): HA 4.537 4.537 4.093 0.444 RESID 9 (A): C 174.855 174.855 175.544 -0.689 RESID 9 (A): CA 50.848 50.848 51.630 -0.782 RESID 9 (A): CB 18.062 18.062 18.107 -0.045 RESID 9 (A): H 8.177 8.177 7.568 0.609 RESID 10 (P): HA 4.538 4.538 4.267 0.271 RESID 10 (P): C 176.362 176.362 175.893 0.469 RESID 10 (P): CA 62.879 62.879 63.184 -0.305 RESID 10 (P): CB 31.840 31.840 32.356 -0.516 RESID 11 (T): N 110.399 110.399 118.838 -8.439 RESID 11 (T): HA 4.399 4.399 4.589 -0.190 RESID 11 (T): C 175.097 175.097 175.739 -0.642 RESID 11 (T): CA 60.273 60.273 60.701 -0.428 RESID 11 (T): CB 71.369 71.369 71.308 0.061 RESID 11 (T): H 7.945 7.945 8.825 -0.880 RESID 12 (L): N 122.488 122.488 124.133 -1.645 RESID 12 (L): HA 3.922 3.922 3.947 -0.025 RESID 12 (L): C 178.399 178.399 178.179 0.220 RESID 12 (L): CA 58.947 58.947 59.533 -0.586 RESID 12 (L): CB 42.006 42.006 41.576 0.430 RESID 12 (L): H 8.802 8.802 8.858 -0.056 RESID 13 (D): N 115.249 115.249 117.013 -1.764 RESID 13 (D): HA 4.406 4.406 4.481 -0.075 RESID 13 (D): C 178.443 178.443 179.038 -0.595 RESID 13 (D): CA 57.507 57.507 57.623 -0.116 RESID 13 (D): CB 40.704 40.704 39.694 1.010 RESID 13 (D): H 8.316 8.316 8.745 -0.429 RESID 14 (S): N 115.362 115.362 116.362 -1.000 RESID 14 (S): HA 4.327 4.327 4.295 0.032 RESID 14 (S): C 177.578 177.578 176.725 0.853 RESID 14 (S): CA 61.326 61.326 61.072 0.254 RESID 14 (S): CB 62.795 62.795 63.258 -0.463 RESID 14 (S): H 7.997 7.997 7.409 0.588 RESID 15 (L): N 125.243 125.243 123.433 1.810 RESID 15 (L): HA 4.354 4.354 4.289 0.065 RESID 15 (L): C 178.061 178.061 178.887 -0.826 RESID 15 (L): CA 57.951 57.951 57.699 0.252 RESID 15 (L): CB 42.171 42.171 41.582 0.589 RESID 15 (L): H 8.351 8.351 8.608 -0.257 RESID 16 (R): N 119.501 119.501 119.852 -0.351 RESID 16 (R): HA 3.894 3.894 3.930 -0.036 RESID 16 (R): C 177.873 177.873 178.475 -0.602 RESID 16 (R): CA 61.062 61.062 59.475 1.587 RESID 16 (R): CB 30.629 30.629 29.935 0.694 RESID 16 (R): H 8.492 8.492 8.138 0.354 RESID 17 (V): N 116.369 116.369 115.390 0.979 RESID 17 (V): HA 3.625 3.625 3.796 -0.171 RESID 17 (V): C 177.909 177.909 177.625 0.284 RESID 17 (V): CA 66.311 66.311 65.784 0.527 RESID 17 (V): CB 32.004 32.004 30.866 1.138 RESID 17 (V): H 7.669 7.669 7.911 -0.242 RESID 18 (W): N 120.931 120.931 122.998 -2.067 RESID 18 (W): HA 4.105 4.105 4.253 -0.148 RESID 18 (W): C 179.322 179.322 177.727 1.595 RESID 18 (W): CA 62.090 62.090 60.181 1.909 RESID 18 (W): CB 29.281 29.281 28.537 0.744 RESID 18 (W): H 7.897 7.897 8.296 -0.399 RESID 19 (L): N 119.716 119.716 121.514 -1.798 RESID 19 (L): HA 3.792 3.792 2.367 1.425 RESID 19 (L): C 178.608 178.608 178.687 -0.079 RESID 19 (L): CA 58.306 58.306 57.776 0.530 RESID 19 (L): CB 43.542 43.542 41.519 2.023 RESID 19 (L): H 9.081 9.081 7.557 1.524 RESID 20 (V): N 120.030 120.030 118.920 1.110 RESID 20 (V): HA 3.255 3.255 3.399 -0.144 RESID 20 (V): C 177.019 177.019 176.987 0.032 RESID 20 (V): CA 67.717 67.717 66.474 1.243 RESID 20 (V): CB 31.267 31.267 31.724 -0.457 RESID 20 (V): H 8.352 8.352 7.573 0.779 RESID 21 (D): N 118.576 118.576 120.238 -1.662 RESID 21 (D): HA 4.194 4.194 4.253 -0.059 RESID 21 (D): C 179.001 179.001 177.794 1.207 RESID 21 (D): CA 57.423 57.423 57.019 0.404 RESID 21 (D): CB 40.153 40.153 40.035 0.118 RESID 21 (D): H 7.483 7.483 8.272 -0.789 RESID 22 (C): N 121.824 121.824 119.161 2.663 RESID 22 (C): HA 3.764 3.764 3.898 -0.134 RESID 22 (C): C 178.089 178.089 176.979 1.110 RESID 22 (C): CA 61.882 61.882 62.827 -0.945 RESID 22 (C): CB 26.883 26.883 26.616 0.267 RESID 22 (C): H 8.203 8.203 8.110 0.093 RESID 23 (V): N 120.075 120.075 119.752 0.323 RESID 23 (V): HA 3.355 3.355 3.605 -0.250 RESID 23 (V): C 177.280 177.280 177.693 -0.413 RESID 23 (V): CA 67.315 67.315 66.731 0.584 RESID 23 (V): CB 31.574 31.574 31.302 0.272 RESID 23 (V): H 8.716 8.716 7.706 1.010 RESID 24 (A): N 121.336 121.336 122.353 -1.017 RESID 24 (A): HA 3.617 3.617 3.819 -0.202 RESID 24 (A): C 180.241 180.241 179.393 0.848 RESID 24 (A): CA 56.165 56.165 55.326 0.839 RESID 24 (A): CB 17.269 17.269 17.992 -0.723 RESID 24 (A): H 8.720 8.720 8.211 0.509 RESID 25 (G): N 127.230 127.230 106.331 20.899 RESID 25 (G): C 176.751 176.751 176.297 0.454 RESID 25 (G): CA 46.725 46.725 46.827 -0.102 RESID 25 (G): H 7.999 7.999 7.980 0.019 RESID 26 (H): N 118.391 118.391 119.224 -0.833 RESID 26 (H): HA 4.320 4.320 4.391 -0.071 RESID 26 (H): C 176.194 176.194 177.097 -0.903 RESID 26 (H): CA 59.195 59.195 58.647 0.548 RESID 26 (H): CB 29.148 29.148 30.007 -0.859 RESID 26 (H): H 7.777 7.777 7.671 0.106 RESID 27 (L): N 115.175 115.175 117.220 -2.045 RESID 27 (L): HA 4.050 4.050 4.238 -0.188 RESID 27 (L): C 176.896 176.896 178.336 -1.440 RESID 27 (L): CA 54.956 54.956 56.000 -1.044 RESID 27 (L): CB 42.363 42.363 42.817 -0.454 RESID 27 (L): H 7.955 7.955 8.344 -0.389 RESID 28 (G): N 109.489 109.489 106.334 3.155 RESID 28 (G): C 174.510 174.510 174.813 -0.303 RESID 28 (G): CA 46.760 46.760 45.423 1.337 RESID 28 (G): H 7.768 7.768 8.317 -0.549 RESID 29 (L): N 118.747 118.747 119.834 -1.087 RESID 29 (L): HA 4.595 4.595 4.281 0.314 RESID 29 (L): C 175.604 175.604 176.342 -0.738 RESID 29 (L): CA 52.510 52.510 54.394 -1.884 RESID 29 (L): CB 45.600 45.600 42.416 3.184 RESID 29 (L): H 7.883 7.883 7.452 0.431 RESID 30 (D): N 119.300 119.300 119.281 0.019 RESID 30 (D): HA 4.483 4.483 4.575 -0.092 RESID 30 (D): C 178.020 178.020 176.838 1.182 RESID 30 (D): CA 53.754 53.754 53.623 0.131 RESID 30 (D): CB 41.508 41.508 42.348 -0.840 RESID 30 (D): H 8.339 8.339 8.410 -0.071 RESID 31 (A): N 107.440 107.440 130.492 -23.052 RESID 31 (A): HA 3.628 3.628 3.987 -0.359 RESID 31 (A): C 178.446 178.446 178.659 -0.213 RESID 31 (A): CA 55.454 55.454 54.733 0.721 RESID 31 (A): CB 18.717 18.717 18.710 0.007 RESID 31 (A): H 9.073 9.073 8.764 0.309 RESID 32 (A): N 117.027 117.027 120.187 -3.160 RESID 32 (A): HA 4.124 4.124 4.171 -0.047 RESID 32 (A): C 178.812 178.812 178.193 0.619 RESID 32 (A): CA 53.841 53.841 54.319 -0.478 RESID 32 (A): CB 18.597 18.597 18.933 -0.336 RESID 32 (A): H 8.371 8.371 8.705 -0.334 RESID 33 (T): N 107.351 107.351 108.570 -1.219 RESID 33 (T): HA 4.314 4.314 4.635 -0.321 RESID 33 (T): C 174.256 174.256 174.319 -0.063 RESID 33 (T): CA 61.934 61.934 60.766 1.168 RESID 33 (T): CB 69.812 69.812 70.013 -0.201 RESID 33 (T): H 7.870 7.870 7.514 0.356 RESID 34 (I): N 122.110 122.110 122.464 -0.354 RESID 34 (I): HA 3.641 3.641 3.993 -0.352 RESID 34 (I): C 174.236 174.236 176.259 -2.023 RESID 34 (I): CA 60.686 60.686 62.583 -1.897 RESID 34 (I): CB 36.987 36.987 38.351 -1.364 RESID 34 (I): H 7.006 7.006 7.744 -0.738 RESID 35 (A): N 107.070 107.070 117.688 -10.618 RESID 35 (A): HA 4.763 4.763 4.383 0.380 RESID 35 (A): C 179.475 179.475 178.705 0.770 RESID 35 (A): CA 50.806 50.806 52.619 -1.813 RESID 35 (A): CB 20.294 20.294 18.528 1.766 RESID 35 (A): H 8.445 8.445 8.077 0.368 RESID 36 (T): N 112.131 112.131 114.066 -1.935 RESID 36 (T): HA 4.124 4.124 3.824 0.300 RESID 36 (T): C 173.072 173.072 174.998 -1.926 RESID 36 (T): CA 64.129 64.129 65.851 -1.722 RESID 36 (T): CB 67.363 67.363 68.688 -1.325 RESID 36 (T): H 9.005 9.005 8.477 0.528 RESID 37 (D): N 116.976 116.976 118.010 -1.034 RESID 37 (D): HA 4.752 4.752 4.722 0.030 RESID 37 (D): C 175.440 175.440 176.535 -1.095 RESID 37 (D): CA 52.265 52.265 54.393 -2.128 RESID 37 (D): CB 40.676 40.676 40.999 -0.323 RESID 37 (D): H 8.599 8.599 8.362 0.237 RESID 38 (L): N 120.576 120.576 120.893 -0.317 RESID 38 (L): HA 4.966 4.966 4.666 0.300 RESID 38 (L): C 174.342 174.342 175.089 -0.747 RESID 38 (L): CA 51.765 51.765 52.303 -0.538 RESID 38 (L): CB 43.470 43.470 43.234 0.236 RESID 38 (L): H 6.888 6.888 7.742 -0.854 RESID 39 (P): HA 4.326 4.326 4.762 -0.436 RESID 39 (P): C 179.463 179.463 178.026 1.437 RESID 39 (P): CA 62.686 62.686 62.022 0.664 RESID 39 (P): CB 32.013 32.013 32.639 -0.626 RESID 40 (L): N 124.956 124.956 114.853 10.103 RESID 40 (L): HA 4.293 4.293 3.458 0.835 RESID 40 (L): C 179.437 179.437 178.303 1.134 RESID 40 (L): CA 57.933 57.933 57.133 0.800 RESID 40 (L): CB 42.555 42.555 41.018 1.537 RESID 40 (L): H 9.138 9.138 7.829 1.309 RESID 41 (T): N 110.392 110.392 115.399 -5.007 RESID 41 (T): HA 4.291 4.291 3.905 0.386 RESID 41 (T): C 178.361 178.361 176.499 1.862 RESID 41 (T): CA 64.361 64.361 66.429 -2.068 RESID 41 (T): CB 68.141 68.141 67.952 0.189 RESID 41 (T): H 8.111 8.111 8.154 -0.043 RESID 42 (S): N 119.740 119.740 118.619 1.121 RESID 42 (S): HA 4.271 4.271 4.079 0.192 RESID 42 (S): C 174.329 174.329 176.350 -2.021 RESID 42 (S): CA 61.374 61.374 61.285 0.089 RESID 42 (S): CB 62.709 62.709 62.704 0.005 RESID 42 (S): H 8.185 8.185 7.638 0.547 RESID 43 (Y): N 118.040 118.040 120.233 -2.193 RESID 43 (Y): HA 4.684 4.684 4.369 0.315 RESID 43 (Y): C 175.130 175.130 176.799 -1.669 RESID 43 (Y): CA 57.491 57.491 56.625 0.866 RESID 43 (Y): CB 39.154 39.154 37.472 1.681 RESID 43 (Y): H 7.306 7.306 7.220 0.086 RESID 44 (G): N 128.440 128.440 107.880 20.560 RESID 44 (G): C 174.473 174.473 174.494 -0.021 RESID 44 (G): CA 44.749 44.749 45.793 -1.044 RESID 44 (G): H 7.581 7.581 8.334 -0.753 RESID 45 (L): N 119.632 119.632 117.463 2.169 RESID 45 (L): HA 4.062 4.062 4.410 -0.348 RESID 45 (L): C 174.242 174.242 176.671 -2.429 RESID 45 (L): CA 56.991 56.991 54.854 2.137 RESID 45 (L): CB 42.355 42.355 42.495 -0.140 RESID 45 (L): H 7.186 7.186 7.325 -0.139 RESID 46 (D): N 125.972 125.972 122.291 3.681 RESID 46 (D): HA 4.948 4.948 4.676 0.272 RESID 46 (D): C 176.681 176.681 177.451 -0.770 RESID 46 (D): CA 52.602 52.602 53.070 -0.468 RESID 46 (D): CB 42.627 42.627 42.728 -0.101 RESID 46 (D): H 7.639 7.639 8.341 -0.702 RESID 47 (S): N 114.070 114.070 116.748 -2.678 RESID 47 (S): HA 4.258 4.258 4.468 -0.210 RESID 47 (S): C 175.752 175.752 176.367 -0.615 RESID 47 (S): CA 62.092 62.092 61.432 0.659 RESID 47 (S): CB 62.795 62.795 62.940 -0.145 RESID 47 (S): H 8.689 8.689 8.731 -0.042 RESID 48 (V): N 122.568 122.568 120.786 1.782 RESID 48 (V): HA 3.718 3.718 3.905 -0.187 RESID 48 (V): C 179.567 179.567 177.442 2.125 RESID 48 (V): CA 66.184 66.184 64.804 1.380 RESID 48 (V): CB 31.441 31.441 31.141 0.300 RESID 48 (V): H 7.601 7.601 8.300 -0.699 RESID 49 (Y): N 120.689 120.689 121.154 -0.465 RESID 49 (Y): HA 4.449 4.449 4.099 0.350 RESID 49 (Y): C 178.575 178.575 176.876 1.699 RESID 49 (Y): CA 60.553 60.553 61.685 -1.133 RESID 49 (Y): CB 38.878 38.878 38.147 0.731 RESID 49 (Y): H 8.656 8.656 7.614 1.042 RESID 50 (A): N 120.368 120.368 122.040 -1.672 RESID 50 (A): HA 3.755 3.755 3.852 -0.097 RESID 50 (A): C 178.950 178.950 179.310 -0.360 RESID 50 (A): CA 55.923 55.923 55.058 0.865 RESID 50 (A): CB 18.301 18.301 17.569 0.732 RESID 50 (A): H 8.610 8.610 7.871 0.739 RESID 51 (L): N 117.217 117.217 118.571 -1.354 RESID 51 (L): HA 4.087 4.087 3.953 0.134 RESID 51 (L): C 179.836 179.836 178.651 1.185 RESID 51 (L): CA 57.982 57.982 58.330 -0.348 RESID 51 (L): CB 41.649 41.649 41.817 -0.168 RESID 51 (L): H 7.777 7.777 7.720 0.057 RESID 52 (S): N 116.010 116.010 114.887 1.123 RESID 52 (S): HA 4.322 4.322 4.110 0.212 RESID 52 (S): C 177.047 177.047 176.700 0.347 RESID 52 (S): CA 61.819 61.819 61.071 0.748 RESID 52 (S): CB 62.775 62.775 62.334 0.441 RESID 52 (S): H 7.698 7.698 7.588 0.110 RESID 53 (I): N 122.233 122.233 121.198 1.035 RESID 53 (I): HA 3.568 3.568 3.694 -0.126 RESID 53 (I): C 177.401 177.401 177.676 -0.275 RESID 53 (I): CA 64.772 64.772 63.882 0.890 RESID 53 (I): CB 37.757 37.757 36.721 1.036 RESID 53 (I): H 8.123 8.123 8.215 -0.092 RESID 54 (A): N 121.615 121.615 121.878 -0.263 RESID 54 (A): HA 3.903 3.903 3.876 0.027 RESID 54 (A): C 178.862 178.862 179.330 -0.468 RESID 54 (A): CA 55.935 55.935 55.317 0.618 RESID 54 (A): CB 17.757 17.757 17.790 -0.033 RESID 54 (A): H 8.237 8.237 8.533 -0.296 RESID 55 (A): N 118.798 118.798 122.032 -3.234 RESID 55 (A): HA 4.294 4.294 3.838 0.456 RESID 55 (A): C 180.737 180.737 179.308 1.429 RESID 55 (A): CA 54.997 54.997 55.252 -0.255 RESID 55 (A): CB 18.034 18.034 18.370 -0.336 RESID 55 (A): H 7.852 7.852 7.740 0.112 RESID 56 (E): N 119.441 119.441 118.990 0.451 RESID 56 (E): HA 4.307 4.307 3.773 0.534 RESID 56 (E): C 180.105 180.105 179.255 0.850 RESID 56 (E): CA 59.537 59.537 58.664 0.873 RESID 56 (E): CB 29.437 29.437 29.199 0.238 RESID 56 (E): H 7.884 7.884 7.738 0.146 RESID 57 (L): N 121.936 121.936 120.879 1.057 RESID 57 (L): HA 3.921 3.921 4.502 -0.581 RESID 57 (L): C 178.628 178.628 179.367 -0.739 RESID 57 (L): CA 58.266 58.266 58.903 -0.637 RESID 57 (L): CB 42.326 42.326 42.331 -0.005 RESID 57 (L): H 8.620 8.620 8.513 0.107 RESID 58 (E): N 119.453 119.453 117.666 1.787 RESID 58 (E): HA 4.021 4.021 4.046 -0.025 RESID 58 (E): C 179.471 179.471 179.182 0.289 RESID 58 (E): CA 59.998 59.998 58.873 1.125 RESID 58 (E): CB 29.703 29.703 29.179 0.524 RESID 58 (E): H 8.481 8.481 8.437 0.044 RESID 59 (D): N 117.533 117.533 120.273 -2.740 RESID 59 (D): HA 4.475 4.475 4.360 0.115 RESID 59 (D): C 177.832 177.832 178.529 -0.697 RESID 59 (D): CA 56.730 56.730 56.371 0.359 RESID 59 (D): CB 41.579 41.579 40.504 1.075 RESID 59 (D): H 7.768 7.768 8.755 -0.987 RESID 60 (H): N 116.220 116.220 118.232 -2.012 RESID 60 (H): HA 4.407 4.407 4.429 -0.022 RESID 60 (H): C 175.797 175.797 176.482 -0.685 RESID 60 (H): CA 58.155 58.155 58.779 -0.624 RESID 60 (H): CB 29.910 29.910 30.262 -0.353 RESID 60 (H): H 8.276 8.276 7.748 0.528 RESID 61 (L): N 115.186 115.186 117.948 -2.762 RESID 61 (L): HA 4.182 4.182 4.431 -0.249 RESID 61 (L): C 175.794 175.794 175.686 0.108 RESID 61 (L): CA 54.363 54.363 53.856 0.507 RESID 61 (L): CB 43.226 43.226 41.587 1.639 RESID 61 (L): H 8.210 8.210 7.333 0.877 RESID 62 (D): N 119.028 119.028 118.160 0.868 RESID 62 (D): HA 4.429 4.429 4.194 0.235 RESID 62 (D): C 174.610 174.610 175.324 -0.714 RESID 62 (D): CA 54.914 54.914 55.702 -0.788 RESID 62 (D): CB 39.379 39.379 39.047 0.332 RESID 62 (D): H 8.019 8.019 7.743 0.276 RESID 63 (V): N 110.967 110.967 112.230 -1.263 RESID 63 (V): HA 4.526 4.526 4.409 0.117 RESID 63 (V): C 174.227 174.227 173.691 0.536 RESID 63 (V): CA 59.196 59.196 59.724 -0.527 RESID 63 (V): CB 35.518 35.518 35.833 -0.315 RESID 63 (V): H 7.394 7.394 7.531 -0.137 RESID 64 (S): N 116.252 116.252 117.049 -0.797 RESID 64 (S): HA 4.648 4.648 4.977 -0.329 RESID 64 (S): C 174.091 174.091 173.675 0.416 RESID 64 (S): CA 57.416 57.416 57.639 -0.223 RESID 64 (S): CB 63.835 63.835 64.646 -0.811 RESID 64 (S): H 8.214 8.214 8.042 0.172 RESID 65 (L): N 125.917 125.917 125.391 0.526 RESID 65 (L): HA 4.548 4.548 4.806 -0.258 RESID 65 (L): C 175.819 175.819 176.304 -0.485 RESID 65 (L): CA 53.530 53.530 53.872 -0.342 RESID 65 (L): CB 44.310 44.310 43.786 0.524 RESID 65 (L): H 9.101 9.101 8.601 0.500 RESID 66 (D): N 124.439 124.439 120.962 3.477 RESID 66 (D): HA 4.812 4.812 4.987 -0.175 RESID 66 (D): C 175.761 175.761 175.521 0.240 RESID 66 (D): CA 51.788 51.788 51.845 -0.057 RESID 66 (D): CB 42.170 42.170 42.519 -0.349 RESID 66 (D): H 8.514 8.514 8.349 0.165 RESID 67 (P): HA 4.215 4.215 4.394 -0.179 RESID 67 (P): C 177.725 177.725 178.417 -0.692 RESID 67 (P): CA 64.891 64.891 65.587 -0.696 RESID 67 (P): CB 32.124 32.124 32.099 0.025 RESID 68 (T): N 110.689 110.689 112.501 -1.812 RESID 68 (T): HA 4.340 4.340 4.274 0.066 RESID 68 (T): C 175.675 175.675 175.756 -0.081 RESID 68 (T): CA 64.362 64.362 64.686 -0.324 RESID 68 (T): CB 69.016 69.016 68.686 0.330 RESID 68 (T): H 8.459 8.459 8.193 0.266 RESID 69 (L): N 122.728 122.728 121.939 0.789 RESID 69 (L): HA 4.211 4.211 4.187 0.024 RESID 69 (L): C 178.891 178.891 177.795 1.096 RESID 69 (L): CA 58.293 58.293 57.234 1.059 RESID 69 (L): CB 42.727 42.727 42.063 0.664 RESID 69 (L): H 7.808 7.808 7.577 0.231 RESID 70 (I): N 115.781 115.781 118.529 -2.748 RESID 70 (I): HA 3.728 3.728 3.526 0.202 RESID 70 (I): C 175.998 175.998 177.099 -1.101 RESID 70 (I): CA 63.215 63.215 65.503 -2.288 RESID 70 (I): CB 37.580 37.580 37.793 -0.213 RESID 70 (I): H 7.651 7.651 7.533 0.118 RESID 71 (W): N 118.548 118.548 114.465 4.083 RESID 71 (W): HA 4.501 4.501 4.460 0.042 RESID 71 (W): C 177.869 177.869 176.888 0.981 RESID 71 (W): CA 57.874 57.874 57.372 0.502 RESID 71 (W): CB 29.419 29.419 29.363 0.056 RESID 71 (W): H 7.207 7.207 7.440 -0.233 RESID 72 (D): N 116.858 116.858 117.865 -1.007 RESID 72 (D): HA 4.465 4.465 4.699 -0.234 RESID 72 (D): C 176.148 176.148 176.990 -0.842 RESID 72 (D): CA 55.103 55.103 55.739 -0.636 RESID 72 (D): CB 40.701 40.701 41.501 -0.800 RESID 72 (D): H 8.070 8.070 7.863 0.207 RESID 73 (H): N 116.676 116.676 116.955 -0.279 RESID 73 (H): HA 4.967 4.967 5.054 -0.087 RESID 73 (H): C 171.662 171.662 173.729 -2.067 RESID 73 (H): CA 53.085 53.085 52.224 0.861 RESID 73 (H): CB 28.462 28.462 28.500 -0.038 RESID 73 (H): H 7.550 7.550 7.742 -0.192 RESID 74 (P): HA 4.744 4.744 4.372 0.372 RESID 74 (P): C 176.973 176.973 176.650 0.323 RESID 74 (P): CA 65.121 65.121 63.734 1.387 RESID 74 (P): CB 31.743 31.743 32.507 -0.764 RESID 75 (T): N 109.710 109.710 108.774 0.936 RESID 75 (T): HA 4.799 4.799 4.676 0.123 RESID 75 (T): C 174.104 174.104 174.605 -0.501 RESID 75 (T): CA 58.430 58.430 59.307 -0.877 RESID 75 (T): CB 71.148 71.148 72.165 -1.017 RESID 75 (T): H 7.495 7.495 7.340 0.155 RESID 76 (I): N 123.173 123.173 122.845 0.328 RESID 76 (I): HA 3.722 3.722 3.680 0.042 RESID 76 (I): C 179.258 179.258 177.504 1.754 RESID 76 (I): CA 65.894 65.894 65.760 0.134 RESID 76 (I): CB 37.014 37.014 37.687 -0.673 RESID 76 (I): H 9.386 9.386 8.494 0.892 RESID 77 (D): N 123.849 123.849 119.876 3.973 RESID 77 (D): HA 4.338 4.338 4.202 0.136 RESID 77 (D): C 178.211 178.211 177.558 0.653 RESID 77 (D): CA 58.388 58.388 57.882 0.506 RESID 77 (D): CB 40.090 40.090 40.546 -0.456 RESID 77 (D): H 9.561 9.561 8.202 1.359 RESID 78 (A): N 123.718 123.718 121.920 1.798 RESID 78 (A): HA 4.183 4.183 4.057 0.126 RESID 78 (A): C 180.705 180.705 179.727 0.978 RESID 78 (A): CA 54.837 54.837 54.902 -0.065 RESID 78 (A): CB 18.918 18.918 18.489 0.429 RESID 78 (A): H 8.441 8.441 7.432 1.009 RESID 79 (L): N 121.699 121.699 119.837 1.862 RESID 79 (L): HA 3.955 3.955 4.083 -0.128 RESID 79 (L): C 178.243 178.243 179.071 -0.828 RESID 79 (L): CA 58.153 58.153 57.457 0.696 RESID 79 (L): CB 41.845 41.845 40.749 1.096 RESID 79 (L): H 8.961 8.961 8.316 0.645 RESID 80 (S): N 113.533 113.533 114.390 -0.857 RESID 80 (S): HA 4.477 4.477 4.254 0.223 RESID 80 (S): C 175.479 175.479 176.840 -1.361 RESID 80 (S): CA 58.342 58.342 62.276 -3.933 RESID 80 (S): CB 62.825 62.825 63.053 -0.228 RESID 80 (S): H 8.573 8.573 9.110 -0.536 RESID 81 (T): N 117.244 117.244 118.508 -1.264 RESID 81 (T): HA 4.202 4.202 3.918 0.284 RESID 81 (T): C 176.420 176.420 176.583 -0.163 RESID 81 (T): CA 68.943 68.943 66.653 2.290 RESID 81 (T): CB 66.779 66.779 68.596 -1.817 RESID 81 (T): H 7.717 7.717 7.880 -0.163 RESID 82 (A): N 123.805 123.805 124.497 -0.692 RESID 82 (A): HA 4.046 4.046 4.062 -0.016 RESID 82 (A): C 180.264 180.264 179.311 0.953 RESID 82 (A): CA 54.738 54.738 55.129 -0.391 RESID 82 (A): CB 17.419 17.419 18.331 -0.912 RESID 82 (A): H 7.807 7.807 7.992 -0.184 RESID 83 (L): N 118.447 118.447 120.070 -1.623 RESID 83 (L): HA 3.924 3.924 4.072 -0.148 RESID 83 (L): C 178.602 178.602 179.504 -0.902 RESID 83 (L): CA 57.688 57.688 57.607 0.081 RESID 83 (L): CB 42.501 42.501 42.289 0.212 RESID 83 (L): H 8.296 8.296 8.335 -0.039 RESID 84 (V): N 117.009 117.009 118.989 -1.980 RESID 84 (V): HA 3.605 3.605 3.662 -0.057 RESID 84 (V): C 177.903 177.903 177.536 0.367 RESID 84 (V): CA 66.418 66.418 65.056 1.362 RESID 84 (V): CB 31.357 31.357 31.230 0.127 RESID 84 (V): H 7.891 7.891 8.614 -0.723 RESID 85 (A): N 120.913 120.913 122.521 -1.608 RESID 85 (A): HA 4.170 4.170 4.026 0.144 RESID 85 (A): C 179.937 179.937 179.558 0.379 RESID 85 (A): CA 54.618 54.618 55.128 -0.510 RESID 85 (A): CB 18.111 18.111 18.242 -0.131 RESID 85 (A): H 7.479 7.479 7.762 -0.283 RESID 86 (E): N 116.850 116.850 117.895 -1.045 RESID 86 (E): HA 4.182 4.182 4.110 0.072 RESID 86 (E): C 178.085 178.085 178.180 -0.095 RESID 86 (E): CA 57.388 57.388 58.560 -1.173 RESID 86 (E): CB 29.520 29.520 29.190 0.330 RESID 86 (E): H 7.705 7.705 7.888 -0.183 RESID 87 (L): N 119.107 119.107 117.117 1.990 RESID 87 (L): HA 4.188 4.188 4.407 -0.219 RESID 87 (L): C 177.554 177.554 177.632 -0.078 RESID 87 (L): CA 56.027 56.027 55.336 0.691 RESID 87 (L): CB 42.003 42.003 42.774 -0.771 RESID 87 (L): H 7.832 7.832 7.673 0.159 RESID 88 (R): N 119.046 119.046 118.585 0.461 RESID 88 (R): HA 4.336 4.336 4.344 -0.008 RESID 88 (R): C 176.360 176.360 175.840 0.520 RESID 88 (R): CA 56.529 56.529 56.689 -0.160 RESID 88 (R): CB 30.599 30.599 30.805 -0.206 RESID 88 (R): H 7.922 7.922 7.887 0.035 RESID 89 (S): N 116.398 116.398 113.192 3.206 RESID 89 (S): HA 4.441 4.441 4.666 -0.225 RESID 89 (S): C 173.377 173.377 172.282 1.095 RESID 89 (S): CA 58.396 58.396 57.868 0.528 RESID 89 (S): CB 64.055 64.055 66.533 -2.478 RESID 89 (S): H 8.051 8.051 7.534 0.517 N HA C CA CB H RESID 4 (S): -6.565 0.236 0.913 -1.097 0.175 -0.540 RESID 5 (D): 3.678 0.231 0.210 -0.397 1.766 -0.264 RESID 6 (L): 1.507 0.048 0.215 0.087 -0.589 0.024 RESID 7 (S): 3.403 -0.208 0.517 0.898 -0.251 0.312 RESID 8 (T): -0.215 0.537 0.953 -1.732 1.309 -0.363 RESID 9 (A): 7.249 0.444 -0.689 -0.782 -0.045 0.609 RESID 10 (P): ----- 0.271 0.469 -0.305 -0.516 ----- RESID 11 (T): -8.439 -0.190 -0.642 -0.428 0.061 -0.880 RESID 12 (L): -1.645 -0.025 0.220 -0.586 0.430 -0.056 RESID 13 (D): -1.764 -0.075 -0.595 -0.116 1.010 -0.429 RESID 14 (S): -1.000 0.032 0.853 0.254 -0.463 0.588 RESID 15 (L): 1.810 0.065 -0.826 0.252 0.589 -0.257 RESID 16 (R): -0.351 -0.036 -0.602 1.587 0.694 0.354 RESID 17 (V): 0.979 -0.171 0.284 0.527 1.138 -0.242 RESID 18 (W): -2.067 -0.148 1.595 1.909 0.744 -0.399 RESID 19 (L): -1.798 1.425 -0.079 0.530 2.023 1.524 RESID 20 (V): 1.110 -0.144 0.032 1.243 -0.457 0.779 RESID 21 (D): -1.662 -0.059 1.207 0.404 0.118 -0.789 RESID 22 (C): 2.663 -0.134 1.110 -0.945 0.267 0.093 RESID 23 (V): 0.323 -0.250 -0.413 0.584 0.272 1.010 RESID 24 (A): -1.017 -0.202 0.848 0.839 -0.723 0.509 RESID 25 (G): 20.899 ----- 0.454 -0.102 ----- 0.019 RESID 26 (H): -0.833 -0.071 -0.903 0.548 -0.859 0.106 RESID 27 (L): -2.045 -0.188 -1.440 -1.044 -0.454 -0.389 RESID 28 (G): 3.155 ----- -0.303 1.337 ----- -0.549 RESID 29 (L): -1.087 0.314 -0.738 -1.884 3.184 0.431 RESID 30 (D): 0.019 -0.092 1.182 0.131 -0.840 -0.071 RESID 31 (A): -23.052 -0.359 -0.213 0.721 0.007 0.309 RESID 32 (A): -3.160 -0.047 0.619 -0.478 -0.336 -0.334 RESID 33 (T): -1.219 -0.321 -0.063 1.168 -0.201 0.356 RESID 34 (I): -0.354 -0.352 -2.023 -1.897 -1.364 -0.738 RESID 35 (A): -10.618 0.380 0.770 -1.813 1.766 0.368 RESID 36 (T): -1.935 0.300 -1.926 -1.722 -1.325 0.528 RESID 37 (D): -1.034 0.030 -1.095 -2.128 -0.323 0.237 RESID 38 (L): -0.317 0.300 -0.747 -0.538 0.236 -0.854 RESID 39 (P): ----- -0.436 1.437 0.664 -0.626 ----- RESID 40 (L): 10.103 0.835 1.134 0.800 1.537 1.309 RESID 41 (T): -5.007 0.386 1.862 -2.068 0.189 -0.043 RESID 42 (S): 1.121 0.192 -2.021 0.089 0.005 0.547 RESID 43 (Y): -2.193 0.315 -1.669 0.866 1.681 0.086 RESID 44 (G): 20.560 ----- -0.021 -1.044 ----- -0.753 RESID 45 (L): 2.169 -0.348 -2.429 2.137 -0.140 -0.139 RESID 46 (D): 3.681 0.272 -0.770 -0.468 -0.101 -0.702 RESID 47 (S): -2.678 -0.210 -0.615 0.659 -0.145 -0.042 RESID 48 (V): 1.782 -0.187 2.125 1.380 0.300 -0.699 RESID 49 (Y): -0.465 0.350 1.699 -1.133 0.731 1.042 RESID 50 (A): -1.672 -0.097 -0.360 0.865 0.732 0.739 RESID 51 (L): -1.354 0.134 1.185 -0.348 -0.168 0.057 RESID 52 (S): 1.123 0.212 0.347 0.748 0.441 0.110 RESID 53 (I): 1.035 -0.126 -0.275 0.890 1.036 -0.092 RESID 54 (A): -0.263 0.027 -0.468 0.618 -0.033 -0.296 RESID 55 (A): -3.234 0.456 1.429 -0.255 -0.336 0.112 RESID 56 (E): 0.451 0.534 0.850 0.873 0.238 0.146 RESID 57 (L): 1.057 -0.581 -0.739 -0.637 -0.005 0.107 RESID 58 (E): 1.787 -0.025 0.289 1.125 0.524 0.044 RESID 59 (D): -2.740 0.115 -0.697 0.359 1.075 -0.987 RESID 60 (H): -2.012 -0.022 -0.685 -0.624 -0.353 0.528 RESID 61 (L): -2.762 -0.249 0.108 0.507 1.639 0.877 RESID 62 (D): 0.868 0.235 -0.714 -0.788 0.332 0.276 RESID 63 (V): -1.263 0.117 0.536 -0.527 -0.315 -0.137 RESID 64 (S): -0.797 -0.329 0.416 -0.223 -0.811 0.172 RESID 65 (L): 0.526 -0.258 -0.485 -0.342 0.524 0.500 RESID 66 (D): 3.477 -0.175 0.240 -0.057 -0.349 0.165 RESID 67 (P): ----- -0.179 -0.692 -0.696 0.025 ----- RESID 68 (T): -1.812 0.066 -0.081 -0.324 0.330 0.266 RESID 69 (L): 0.789 0.024 1.096 1.059 0.664 0.231 RESID 70 (I): -2.748 0.202 -1.101 -2.288 -0.213 0.118 RESID 71 (W): 4.083 0.042 0.981 0.502 0.056 -0.233 RESID 72 (D): -1.007 -0.234 -0.842 -0.636 -0.800 0.207 RESID 73 (H): -0.279 -0.087 -2.067 0.861 -0.038 -0.192 RESID 74 (P): ----- 0.372 0.323 1.387 -0.764 ----- RESID 75 (T): 0.936 0.123 -0.501 -0.877 -1.017 0.155 RESID 76 (I): 0.328 0.042 1.754 0.134 -0.673 0.892 RESID 77 (D): 3.973 0.136 0.653 0.506 -0.456 1.359 RESID 78 (A): 1.798 0.126 0.978 -0.065 0.429 1.009 RESID 79 (L): 1.862 -0.128 -0.828 0.696 1.096 0.645 RESID 80 (S): -0.857 0.223 -1.361 -3.933 -0.228 -0.536 RESID 81 (T): -1.264 0.284 -0.163 2.290 -1.817 -0.163 RESID 82 (A): -0.692 -0.016 0.953 -0.391 -0.912 -0.184 RESID 83 (L): -1.623 -0.148 -0.902 0.081 0.212 -0.039 RESID 84 (V): -1.980 -0.057 0.367 1.362 0.127 -0.723 RESID 85 (A): -1.608 0.144 0.379 -0.510 -0.131 -0.283 RESID 86 (E): -1.045 0.072 -0.095 -1.173 0.330 -0.183 RESID 87 (L): 1.990 -0.219 -0.078 0.691 -0.771 0.159 RESID 88 (R): 0.461 -0.008 0.520 -0.160 -0.206 0.035 RESID 89 (S): 3.206 -0.225 1.095 0.528 -2.478 0.517 DATA CS_STAT_INFO N RMS: 5.012 ppm Count: 82 Average Difference: -0.030 +/- 5.043 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 90 Average Difference: -0.061 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.987 ppm Count: 87 Average Difference: -0.032 +/- 0.992 ppm DATA CS_STAT_INFO CA RMS: 1.073 ppm Count: 87 Average Difference: 0.016 +/- 1.079 ppm DATA CS_STAT_INFO CB RMS: 0.877 ppm Count: 84 Average Difference: -0.075 +/- 0.879 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 82 Average Difference: -0.085 +/- 0.534 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.433 4.433 4.234 0.199 RESID 3 (M): C 176.329 176.329 175.955 0.374 RESID 3 (M): CA 55.845 55.845 56.600 -0.755 RESID 3 (M): CB 32.364 32.364 33.519 -1.155 RESID 4 (S): N 116.189 116.189 110.142 6.047 RESID 4 (S): HA 4.405 4.405 4.710 -0.305 RESID 4 (S): C 174.319 174.319 172.662 1.657 RESID 4 (S): CA 58.848 58.848 57.668 1.180 RESID 4 (S): CB 63.741 63.741 65.921 -2.180 RESID 4 (S): H 8.371 8.371 7.821 0.550 RESID 5 (D): N 121.631 121.631 120.314 1.317 RESID 5 (D): HA 4.631 4.631 4.621 0.010 RESID 5 (D): C 176.127 176.127 175.925 0.202 RESID 5 (D): CA 54.410 54.410 55.431 -1.021 RESID 5 (D): CB 41.073 41.073 41.008 0.065 RESID 5 (D): H 8.350 8.350 8.699 -0.349 RESID 6 (L): N 122.230 122.230 119.313 2.917 RESID 6 (L): HA 4.325 4.325 4.604 -0.279 RESID 6 (L): C 177.530 177.530 175.968 1.562 RESID 6 (L): CA 55.216 55.216 55.443 -0.227 RESID 6 (L): CB 41.936 41.936 43.264 -1.328 RESID 6 (L): H 8.136 8.136 7.519 0.617 RESID 7 (S): N 117.472 117.472 114.497 2.975 RESID 7 (S): HA 4.394 4.394 4.118 0.276 RESID 7 (S): C 174.615 174.615 174.229 0.386 RESID 7 (S): CA 58.950 58.950 59.856 -0.906 RESID 7 (S): CB 63.710 63.710 63.248 0.462 RESID 7 (S): H 8.407 8.407 8.245 0.162 RESID 8 (T): N 113.875 113.875 112.083 1.792 RESID 8 (T): HA 4.566 4.566 4.198 0.368 RESID 8 (T): C 173.995 173.995 173.580 0.415 RESID 8 (T): CA 61.772 61.772 63.035 -1.263 RESID 8 (T): CB 69.595 69.595 68.504 1.091 RESID 8 (T): H 7.920 7.920 8.316 -0.396 RESID 9 (A): N 126.484 126.484 124.344 2.140 RESID 9 (A): HA 4.537 4.537 4.818 -0.281 RESID 9 (A): C 174.855 174.855 174.961 -0.106 RESID 9 (A): CA 50.848 50.848 50.019 0.829 RESID 9 (A): CB 18.062 18.062 19.430 -1.368 RESID 9 (A): H 8.177 8.177 7.664 0.513 RESID 10 (P): HA 4.538 4.538 4.429 0.109 RESID 10 (P): C 176.362 176.362 176.462 -0.100 RESID 10 (P): CA 62.879 62.879 62.273 0.606 RESID 10 (P): CB 31.840 31.840 32.394 -0.554 RESID 11 (T): N 110.399 110.399 115.378 -4.979 RESID 11 (T): HA 4.399 4.399 4.601 -0.202 RESID 11 (T): C 175.097 175.097 175.506 -0.409 RESID 11 (T): CA 60.273 60.273 60.897 -0.624 RESID 11 (T): CB 71.369 71.369 71.531 -0.162 RESID 11 (T): H 7.945 7.945 8.458 -0.513 RESID 12 (L): N 122.488 122.488 124.351 -1.863 RESID 12 (L): HA 3.922 3.922 3.961 -0.039 RESID 12 (L): C 178.399 178.399 178.125 0.274 RESID 12 (L): CA 58.947 58.947 59.456 -0.509 RESID 12 (L): CB 42.006 42.006 41.248 0.758 RESID 12 (L): H 8.802 8.802 8.871 -0.069 RESID 13 (D): N 115.249 115.249 116.926 -1.677 RESID 13 (D): HA 4.406 4.406 4.471 -0.065 RESID 13 (D): C 178.443 178.443 179.055 -0.612 RESID 13 (D): CA 57.507 57.507 57.547 -0.040 RESID 13 (D): CB 40.704 40.704 39.651 1.053 RESID 13 (D): H 8.316 8.316 8.786 -0.470 RESID 14 (S): N 115.362 115.362 116.575 -1.213 RESID 14 (S): HA 4.327 4.327 4.289 0.038 RESID 14 (S): C 177.578 177.578 176.525 1.053 RESID 14 (S): CA 61.326 61.326 61.252 0.074 RESID 14 (S): CB 62.795 62.795 62.679 0.116 RESID 14 (S): H 7.997 7.997 7.838 0.159 RESID 15 (L): N 125.243 125.243 124.249 0.994 RESID 15 (L): HA 4.354 4.354 4.437 -0.083 RESID 15 (L): C 178.061 178.061 178.869 -0.808 RESID 15 (L): CA 57.951 57.951 57.667 0.284 RESID 15 (L): CB 42.171 42.171 41.184 0.987 RESID 15 (L): H 8.351 8.351 8.202 0.149 RESID 16 (R): N 119.501 119.501 120.127 -0.626 RESID 16 (R): HA 3.894 3.894 3.996 -0.102 RESID 16 (R): C 177.873 177.873 178.506 -0.633 RESID 16 (R): CA 61.062 61.062 59.409 1.653 RESID 16 (R): CB 30.629 30.629 29.892 0.737 RESID 16 (R): H 8.492 8.492 8.317 0.175 RESID 17 (V): N 116.369 116.369 116.097 0.272 RESID 17 (V): HA 3.625 3.625 3.826 -0.201 RESID 17 (V): C 177.909 177.909 177.580 0.329 RESID 17 (V): CA 66.311 66.311 65.279 1.032 RESID 17 (V): CB 32.004 32.004 30.731 1.273 RESID 17 (V): H 7.669 7.669 7.923 -0.254 RESID 18 (W): N 120.931 120.931 122.094 -1.163 RESID 18 (W): HA 4.105 4.105 4.296 -0.191 RESID 18 (W): C 179.322 179.322 177.487 1.835 RESID 18 (W): CA 62.090 62.090 59.969 2.121 RESID 18 (W): CB 29.281 29.281 28.606 0.675 RESID 18 (W): H 7.897 7.897 8.086 -0.189 RESID 19 (L): N 119.716 119.716 121.123 -1.407 RESID 19 (L): HA 3.792 3.792 2.403 1.389 RESID 19 (L): C 178.608 178.608 178.955 -0.347 RESID 19 (L): CA 58.306 58.306 57.588 0.718 RESID 19 (L): CB 43.542 43.542 41.411 2.131 RESID 19 (L): H 9.081 9.081 7.609 1.472 RESID 20 (V): N 120.030 120.030 118.984 1.046 RESID 20 (V): HA 3.255 3.255 3.465 -0.210 RESID 20 (V): C 177.019 177.019 176.939 0.080 RESID 20 (V): CA 67.717 67.717 66.693 1.024 RESID 20 (V): CB 31.267 31.267 31.856 -0.589 RESID 20 (V): H 8.352 8.352 7.590 0.762 RESID 21 (D): N 118.576 118.576 119.696 -1.120 RESID 21 (D): HA 4.194 4.194 4.274 -0.080 RESID 21 (D): C 179.001 179.001 177.782 1.219 RESID 21 (D): CA 57.423 57.423 57.326 0.097 RESID 21 (D): CB 40.153 40.153 40.364 -0.211 RESID 21 (D): H 7.483 7.483 8.434 -0.951 RESID 22 (C): N 121.824 121.824 119.026 2.798 RESID 22 (C): HA 3.764 3.764 3.929 -0.165 RESID 22 (C): C 178.089 178.089 176.638 1.451 RESID 22 (C): CA 61.882 61.882 62.821 -0.939 RESID 22 (C): CB 26.883 26.883 26.906 -0.023 RESID 22 (C): H 8.203 8.203 8.098 0.105 RESID 23 (V): N 120.075 120.075 120.722 -0.647 RESID 23 (V): HA 3.355 3.355 3.541 -0.186 RESID 23 (V): C 177.280 177.280 177.502 -0.222 RESID 23 (V): CA 67.315 67.315 67.599 -0.284 RESID 23 (V): CB 31.574 31.574 31.446 0.128 RESID 23 (V): H 8.716 8.716 7.702 1.014 RESID 24 (A): N 121.336 121.336 122.192 -0.856 RESID 24 (A): HA 3.617 3.617 3.835 -0.218 RESID 24 (A): C 180.241 180.241 179.421 0.820 RESID 24 (A): CA 56.165 56.165 55.389 0.776 RESID 24 (A): CB 17.269 17.269 17.973 -0.704 RESID 24 (A): H 8.720 8.720 8.190 0.530 RESID 25 (G): N 127.230 127.230 106.304 20.926 RESID 25 (G): C 176.751 176.751 176.222 0.529 RESID 25 (G): CA 46.725 46.725 46.782 -0.057 RESID 25 (G): H 7.999 7.999 7.952 0.047 RESID 26 (H): N 118.391 118.391 119.381 -0.990 RESID 26 (H): HA 4.320 4.320 4.352 -0.032 RESID 26 (H): C 176.194 176.194 177.210 -1.016 RESID 26 (H): CA 59.195 59.195 58.547 0.648 RESID 26 (H): CB 29.148 29.148 29.730 -0.582 RESID 26 (H): H 7.777 7.777 7.644 0.133 RESID 27 (L): N 115.175 115.175 117.052 -1.877 RESID 27 (L): HA 4.050 4.050 4.253 -0.203 RESID 27 (L): C 176.896 176.896 178.329 -1.433 RESID 27 (L): CA 54.956 54.956 55.929 -0.973 RESID 27 (L): CB 42.363 42.363 42.843 -0.480 RESID 27 (L): H 7.955 7.955 8.306 -0.351 RESID 28 (G): N 109.489 109.489 106.295 3.194 RESID 28 (G): C 174.510 174.510 174.786 -0.276 RESID 28 (G): CA 46.760 46.760 45.365 1.395 RESID 28 (G): H 7.768 7.768 8.303 -0.535 RESID 29 (L): N 118.747 118.747 120.131 -1.384 RESID 29 (L): HA 4.595 4.595 4.315 0.280 RESID 29 (L): C 175.604 175.604 176.444 -0.840 RESID 29 (L): CA 52.510 52.510 54.569 -2.059 RESID 29 (L): CB 45.600 45.600 42.456 3.144 RESID 29 (L): H 7.883 7.883 7.484 0.399 RESID 30 (D): N 119.300 119.300 119.454 -0.154 RESID 30 (D): HA 4.483 4.483 4.686 -0.203 RESID 30 (D): C 178.020 178.020 176.910 1.110 RESID 30 (D): CA 53.754 53.754 54.044 -0.290 RESID 30 (D): CB 41.508 41.508 41.913 -0.405 RESID 30 (D): H 8.339 8.339 8.479 -0.140 RESID 31 (A): N 107.440 107.440 128.909 -21.469 RESID 31 (A): HA 3.628 3.628 3.947 -0.319 RESID 31 (A): C 178.446 178.446 178.938 -0.492 RESID 31 (A): CA 55.454 55.454 55.085 0.369 RESID 31 (A): CB 18.717 18.717 18.784 -0.067 RESID 31 (A): H 9.073 9.073 8.692 0.381 RESID 32 (A): N 117.027 117.027 118.364 -1.337 RESID 32 (A): HA 4.124 4.124 4.240 -0.116 RESID 32 (A): C 178.812 178.812 178.413 0.399 RESID 32 (A): CA 53.841 53.841 54.317 -0.476 RESID 32 (A): CB 18.597 18.597 18.656 -0.059 RESID 32 (A): H 8.371 8.371 8.237 0.134 RESID 33 (T): N 107.351 107.351 109.275 -1.924 RESID 33 (T): HA 4.314 4.314 4.595 -0.281 RESID 33 (T): C 174.256 174.256 174.091 0.165 RESID 33 (T): CA 61.934 61.934 60.937 0.997 RESID 33 (T): CB 69.812 69.812 69.642 0.170 RESID 33 (T): H 7.870 7.870 7.601 0.269 RESID 34 (I): N 122.110 122.110 122.282 -0.172 RESID 34 (I): HA 3.641 3.641 4.081 -0.440 RESID 34 (I): C 174.236 174.236 176.386 -2.150 RESID 34 (I): CA 60.686 60.686 62.347 -1.661 RESID 34 (I): CB 36.987 36.987 38.456 -1.469 RESID 34 (I): H 7.006 7.006 7.845 -0.839 RESID 35 (A): N 107.070 107.070 117.706 -10.636 RESID 35 (A): HA 4.763 4.763 4.264 0.499 RESID 35 (A): C 179.475 179.475 178.756 0.719 RESID 35 (A): CA 50.806 50.806 52.823 -2.017 RESID 35 (A): CB 20.294 20.294 18.432 1.862 RESID 35 (A): H 8.445 8.445 8.226 0.219 RESID 36 (T): N 112.131 112.131 114.716 -2.585 RESID 36 (T): HA 4.124 4.124 3.865 0.259 RESID 36 (T): C 173.072 173.072 174.911 -1.839 RESID 36 (T): CA 64.129 64.129 65.825 -1.696 RESID 36 (T): CB 67.363 67.363 68.486 -1.123 RESID 36 (T): H 9.005 9.005 8.535 0.470 RESID 37 (D): N 116.976 116.976 118.851 -1.875 RESID 37 (D): HA 4.752 4.752 4.723 0.029 RESID 37 (D): C 175.440 175.440 176.592 -1.152 RESID 37 (D): CA 52.265 52.265 54.671 -2.406 RESID 37 (D): CB 40.676 40.676 40.888 -0.212 RESID 37 (D): H 8.599 8.599 8.513 0.086 RESID 38 (L): N 120.576 120.576 121.174 -0.598 RESID 38 (L): HA 4.966 4.966 4.727 0.239 RESID 38 (L): C 174.342 174.342 175.102 -0.760 RESID 38 (L): CA 51.765 51.765 52.014 -0.249 RESID 38 (L): CB 43.470 43.470 42.587 0.883 RESID 38 (L): H 6.888 6.888 7.732 -0.844 RESID 39 (P): HA 4.326 4.326 4.511 -0.185 RESID 39 (P): C 179.463 179.463 178.253 1.210 RESID 39 (P): CA 62.686 62.686 61.937 0.749 RESID 39 (P): CB 32.013 32.013 32.280 -0.267 RESID 40 (L): N 124.956 124.956 115.955 9.001 RESID 40 (L): HA 4.293 4.293 3.771 0.522 RESID 40 (L): C 179.437 179.437 178.218 1.219 RESID 40 (L): CA 57.933 57.933 57.950 -0.017 RESID 40 (L): CB 42.555 42.555 40.396 2.159 RESID 40 (L): H 9.138 9.138 7.896 1.242 RESID 41 (T): N 110.392 110.392 116.188 -5.796 RESID 41 (T): HA 4.291 4.291 3.955 0.336 RESID 41 (T): C 178.361 178.361 176.477 1.884 RESID 41 (T): CA 64.361 64.361 67.457 -3.096 RESID 41 (T): CB 68.141 68.141 67.925 0.216 RESID 41 (T): H 8.111 8.111 8.185 -0.074 RESID 42 (S): N 119.740 119.740 117.255 2.485 RESID 42 (S): HA 4.271 4.271 4.076 0.195 RESID 42 (S): C 174.329 174.329 175.790 -1.461 RESID 42 (S): CA 61.374 61.374 60.688 0.686 RESID 42 (S): CB 62.709 62.709 62.656 0.053 RESID 42 (S): H 8.185 8.185 7.577 0.608 RESID 43 (Y): N 118.040 118.040 118.729 -0.689 RESID 43 (Y): HA 4.684 4.684 4.334 0.350 RESID 43 (Y): C 175.130 175.130 176.766 -1.636 RESID 43 (Y): CA 57.491 57.491 57.613 -0.122 RESID 43 (Y): CB 39.154 39.154 37.959 1.195 RESID 43 (Y): H 7.306 7.306 7.414 -0.108 RESID 44 (G): N 128.440 128.440 108.083 20.357 RESID 44 (G): C 174.473 174.473 174.868 -0.395 RESID 44 (G): CA 44.749 44.749 45.863 -1.114 RESID 44 (G): H 7.581 7.581 8.232 -0.651 RESID 45 (L): N 119.632 119.632 116.810 2.822 RESID 45 (L): HA 4.062 4.062 4.249 -0.187 RESID 45 (L): C 174.242 174.242 175.620 -1.378 RESID 45 (L): CA 56.991 56.991 54.923 2.068 RESID 45 (L): CB 42.355 42.355 42.879 -0.524 RESID 45 (L): H 7.186 7.186 7.546 -0.360 RESID 46 (D): N 125.972 125.972 119.480 6.492 RESID 46 (D): HA 4.948 4.948 4.940 0.008 RESID 46 (D): C 176.681 176.681 177.558 -0.877 RESID 46 (D): CA 52.602 52.602 53.059 -0.458 RESID 46 (D): CB 42.627 42.627 42.430 0.197 RESID 46 (D): H 7.639 7.639 8.402 -0.763 RESID 47 (S): N 114.070 114.070 115.677 -1.607 RESID 47 (S): HA 4.258 4.258 4.587 -0.329 RESID 47 (S): C 175.752 175.752 176.747 -0.995 RESID 47 (S): CA 62.092 62.092 60.974 1.118 RESID 47 (S): CB 62.795 62.795 63.402 -0.607 RESID 47 (S): H 8.689 8.689 8.575 0.114 RESID 48 (V): N 122.568 122.568 117.413 5.155 RESID 48 (V): HA 3.718 3.718 4.008 -0.290 RESID 48 (V): C 179.567 179.567 176.999 2.568 RESID 48 (V): CA 66.184 66.184 64.881 1.303 RESID 48 (V): CB 31.441 31.441 31.333 0.108 RESID 48 (V): H 7.601 7.601 8.002 -0.401 RESID 49 (Y): N 120.689 120.689 121.816 -1.127 RESID 49 (Y): HA 4.449 4.449 4.104 0.345 RESID 49 (Y): C 178.575 178.575 177.066 1.509 RESID 49 (Y): CA 60.553 60.553 61.313 -0.760 RESID 49 (Y): CB 38.878 38.878 38.055 0.823 RESID 49 (Y): H 8.656 8.656 8.095 0.561 RESID 50 (A): N 120.368 120.368 121.567 -1.199 RESID 50 (A): HA 3.755 3.755 3.859 -0.104 RESID 50 (A): C 178.950 178.950 179.401 -0.451 RESID 50 (A): CA 55.923 55.923 55.059 0.863 RESID 50 (A): CB 18.301 18.301 17.659 0.642 RESID 50 (A): H 8.610 8.610 7.861 0.749 RESID 51 (L): N 117.217 117.217 119.378 -2.161 RESID 51 (L): HA 4.087 4.087 3.928 0.159 RESID 51 (L): C 179.836 179.836 178.724 1.112 RESID 51 (L): CA 57.982 57.982 57.963 0.019 RESID 51 (L): CB 41.649 41.649 41.902 -0.253 RESID 51 (L): H 7.777 7.777 7.505 0.272 RESID 52 (S): N 116.010 116.010 115.051 0.959 RESID 52 (S): HA 4.322 4.322 4.096 0.226 RESID 52 (S): C 177.047 177.047 176.893 0.154 RESID 52 (S): CA 61.819 61.819 61.804 0.014 RESID 52 (S): CB 62.775 62.775 63.051 -0.276 RESID 52 (S): H 7.698 7.698 7.519 0.179 RESID 53 (I): N 122.233 122.233 121.770 0.463 RESID 53 (I): HA 3.568 3.568 3.587 -0.019 RESID 53 (I): C 177.401 177.401 177.668 -0.267 RESID 53 (I): CA 64.772 64.772 63.921 0.851 RESID 53 (I): CB 37.757 37.757 36.629 1.128 RESID 53 (I): H 8.123 8.123 8.473 -0.350 RESID 54 (A): N 121.615 121.615 122.027 -0.412 RESID 54 (A): HA 3.903 3.903 3.873 0.030 RESID 54 (A): C 178.862 178.862 179.447 -0.585 RESID 54 (A): CA 55.935 55.935 55.323 0.612 RESID 54 (A): CB 17.757 17.757 17.782 -0.025 RESID 54 (A): H 8.237 8.237 8.509 -0.272 RESID 55 (A): N 118.798 118.798 120.806 -2.008 RESID 55 (A): HA 4.294 4.294 3.975 0.319 RESID 55 (A): C 180.737 180.737 179.773 0.964 RESID 55 (A): CA 54.997 54.997 54.810 0.187 RESID 55 (A): CB 18.034 18.034 18.348 -0.314 RESID 55 (A): H 7.852 7.852 7.706 0.146 RESID 56 (E): N 119.441 119.441 119.581 -0.140 RESID 56 (E): HA 4.307 4.307 4.071 0.236 RESID 56 (E): C 180.105 180.105 179.360 0.745 RESID 56 (E): CA 59.537 59.537 59.245 0.292 RESID 56 (E): CB 29.437 29.437 29.646 -0.209 RESID 56 (E): H 7.884 7.884 7.748 0.136 RESID 57 (L): N 121.936 121.936 119.446 2.490 RESID 57 (L): HA 3.921 3.921 4.169 -0.248 RESID 57 (L): C 178.628 178.628 179.525 -0.897 RESID 57 (L): CA 58.266 58.266 58.946 -0.680 RESID 57 (L): CB 42.326 42.326 41.938 0.388 RESID 57 (L): H 8.620 8.620 8.648 -0.028 RESID 58 (E): N 119.453 119.453 119.050 0.403 RESID 58 (E): HA 4.021 4.021 3.966 0.055 RESID 58 (E): C 179.471 179.471 179.103 0.368 RESID 58 (E): CA 59.998 59.998 59.271 0.727 RESID 58 (E): CB 29.703 29.703 28.779 0.924 RESID 58 (E): H 8.481 8.481 8.325 0.156 RESID 59 (D): N 117.533 117.533 119.418 -1.885 RESID 59 (D): HA 4.475 4.475 4.503 -0.028 RESID 59 (D): C 177.832 177.832 178.793 -0.961 RESID 59 (D): CA 56.730 56.730 56.646 0.084 RESID 59 (D): CB 41.579 41.579 40.529 1.050 RESID 59 (D): H 7.768 7.768 8.186 -0.418 RESID 60 (H): N 116.220 116.220 118.646 -2.426 RESID 60 (H): HA 4.407 4.407 4.387 0.020 RESID 60 (H): C 175.797 175.797 176.269 -0.472 RESID 60 (H): CA 58.155 58.155 58.927 -0.772 RESID 60 (H): CB 29.910 29.910 30.001 -0.091 RESID 60 (H): H 8.276 8.276 8.035 0.241 RESID 61 (L): N 115.186 115.186 118.992 -3.806 RESID 61 (L): HA 4.182 4.182 4.316 -0.135 RESID 61 (L): C 175.794 175.794 175.958 -0.164 RESID 61 (L): CA 54.363 54.363 54.358 0.005 RESID 61 (L): CB 43.226 43.226 40.077 3.149 RESID 61 (L): H 8.210 8.210 7.335 0.875 RESID 62 (D): N 119.028 119.028 118.683 0.345 RESID 62 (D): HA 4.429 4.429 4.227 0.202 RESID 62 (D): C 174.610 174.610 175.091 -0.481 RESID 62 (D): CA 54.914 54.914 55.708 -0.794 RESID 62 (D): CB 39.379 39.379 39.253 0.126 RESID 62 (D): H 8.019 8.019 7.747 0.272 RESID 63 (V): N 110.967 110.967 111.724 -0.757 RESID 63 (V): HA 4.526 4.526 4.466 0.060 RESID 63 (V): C 174.227 174.227 173.572 0.655 RESID 63 (V): CA 59.196 59.196 59.575 -0.379 RESID 63 (V): CB 35.518 35.518 35.485 0.033 RESID 63 (V): H 7.394 7.394 7.565 -0.171 RESID 64 (S): N 116.252 116.252 116.902 -0.650 RESID 64 (S): HA 4.648 4.648 4.771 -0.123 RESID 64 (S): C 174.091 174.091 174.384 -0.293 RESID 64 (S): CA 57.416 57.416 57.543 -0.127 RESID 64 (S): CB 63.835 63.835 63.492 0.343 RESID 64 (S): H 8.214 8.214 8.211 0.003 RESID 65 (L): N 125.917 125.917 126.173 -0.256 RESID 65 (L): HA 4.548 4.548 4.945 -0.397 RESID 65 (L): C 175.819 175.819 176.431 -0.612 RESID 65 (L): CA 53.530 53.530 53.643 -0.113 RESID 65 (L): CB 44.310 44.310 42.977 1.333 RESID 65 (L): H 9.101 9.101 8.239 0.862 RESID 66 (D): N 124.439 124.439 119.093 5.346 RESID 66 (D): HA 4.812 4.812 5.029 -0.217 RESID 66 (D): C 175.761 175.761 176.006 -0.245 RESID 66 (D): CA 51.788 51.788 52.006 -0.218 RESID 66 (D): CB 42.170 42.170 42.737 -0.567 RESID 66 (D): H 8.514 8.514 8.388 0.126 RESID 67 (P): HA 4.215 4.215 4.401 -0.186 RESID 67 (P): C 177.725 177.725 178.193 -0.468 RESID 67 (P): CA 64.891 64.891 65.636 -0.745 RESID 67 (P): CB 32.124 32.124 32.122 0.002 RESID 68 (T): N 110.689 110.689 110.238 0.451 RESID 68 (T): HA 4.340 4.340 4.257 0.083 RESID 68 (T): C 175.675 175.675 176.257 -0.582 RESID 68 (T): CA 64.362 64.362 64.963 -0.601 RESID 68 (T): CB 69.016 69.016 68.610 0.406 RESID 68 (T): H 8.459 8.459 8.078 0.381 RESID 69 (L): N 122.728 122.728 121.899 0.829 RESID 69 (L): HA 4.211 4.211 4.288 -0.077 RESID 69 (L): C 178.891 178.891 178.349 0.542 RESID 69 (L): CA 58.293 58.293 57.091 1.202 RESID 69 (L): CB 42.727 42.727 41.663 1.064 RESID 69 (L): H 7.808 7.808 7.795 0.013 RESID 70 (I): N 115.781 115.781 119.771 -3.990 RESID 70 (I): HA 3.728 3.728 3.615 0.113 RESID 70 (I): C 175.998 175.998 178.066 -2.068 RESID 70 (I): CA 63.215 63.215 65.468 -2.253 RESID 70 (I): CB 37.580 37.580 37.670 -0.090 RESID 70 (I): H 7.651 7.651 7.499 0.152 RESID 71 (W): N 118.548 118.548 118.468 0.080 RESID 71 (W): HA 4.501 4.501 4.438 0.063 RESID 71 (W): C 177.869 177.869 176.877 0.992 RESID 71 (W): CA 57.874 57.874 59.222 -1.348 RESID 71 (W): CB 29.419 29.419 29.342 0.077 RESID 71 (W): H 7.207 7.207 7.718 -0.511 RESID 72 (D): N 116.858 116.858 117.935 -1.077 RESID 72 (D): HA 4.465 4.465 4.812 -0.347 RESID 72 (D): C 176.148 176.148 176.868 -0.720 RESID 72 (D): CA 55.103 55.103 55.859 -0.756 RESID 72 (D): CB 40.701 40.701 41.947 -1.246 RESID 72 (D): H 8.070 8.070 7.657 0.413 RESID 73 (H): N 116.676 116.676 117.497 -0.821 RESID 73 (H): HA 4.967 4.967 5.052 -0.085 RESID 73 (H): C 171.662 171.662 173.777 -2.115 RESID 73 (H): CA 53.085 53.085 52.092 0.994 RESID 73 (H): CB 28.462 28.462 28.390 0.072 RESID 73 (H): H 7.550 7.550 7.474 0.076 RESID 74 (P): HA 4.744 4.744 4.374 0.370 RESID 74 (P): C 176.973 176.973 176.601 0.372 RESID 74 (P): CA 65.121 65.121 63.694 1.427 RESID 74 (P): CB 31.743 31.743 32.443 -0.700 RESID 75 (T): N 109.710 109.710 109.061 0.649 RESID 75 (T): HA 4.799 4.799 4.664 0.135 RESID 75 (T): C 174.104 174.104 174.576 -0.472 RESID 75 (T): CA 58.430 58.430 59.253 -0.823 RESID 75 (T): CB 71.148 71.148 72.237 -1.089 RESID 75 (T): H 7.495 7.495 7.321 0.174 RESID 76 (I): N 123.173 123.173 122.608 0.565 RESID 76 (I): HA 3.722 3.722 3.658 0.064 RESID 76 (I): C 179.258 179.258 177.545 1.713 RESID 76 (I): CA 65.894 65.894 65.653 0.241 RESID 76 (I): CB 37.014 37.014 37.690 -0.676 RESID 76 (I): H 9.386 9.386 8.152 1.234 RESID 77 (D): N 123.849 123.849 119.791 4.058 RESID 77 (D): HA 4.338 4.338 4.243 0.095 RESID 77 (D): C 178.211 178.211 178.231 -0.020 RESID 77 (D): CA 58.388 58.388 57.721 0.667 RESID 77 (D): CB 40.090 40.090 39.931 0.159 RESID 77 (D): H 9.561 9.561 7.818 1.743 RESID 78 (A): N 123.718 123.718 122.009 1.709 RESID 78 (A): HA 4.183 4.183 4.069 0.114 RESID 78 (A): C 180.705 180.705 179.812 0.893 RESID 78 (A): CA 54.837 54.837 54.795 0.042 RESID 78 (A): CB 18.918 18.918 18.529 0.390 RESID 78 (A): H 8.441 8.441 7.371 1.070 RESID 79 (L): N 121.699 121.699 119.990 1.709 RESID 79 (L): HA 3.955 3.955 4.082 -0.127 RESID 79 (L): C 178.243 178.243 179.074 -0.831 RESID 79 (L): CA 58.153 58.153 57.568 0.585 RESID 79 (L): CB 41.845 41.845 40.941 0.904 RESID 79 (L): H 8.961 8.961 8.447 0.514 RESID 80 (S): N 113.533 113.533 115.558 -2.025 RESID 80 (S): HA 4.477 4.477 4.181 0.296 RESID 80 (S): C 175.479 175.479 176.678 -1.199 RESID 80 (S): CA 58.342 58.342 62.409 -4.067 RESID 80 (S): CB 62.825 62.825 63.019 -0.194 RESID 80 (S): H 8.573 8.573 9.127 -0.554 RESID 81 (T): N 117.244 117.244 118.915 -1.671 RESID 81 (T): HA 4.202 4.202 3.960 0.242 RESID 81 (T): C 176.420 176.420 176.232 0.188 RESID 81 (T): CA 68.943 68.943 66.726 2.217 RESID 81 (T): CB 66.779 66.779 68.478 -1.699 RESID 81 (T): H 7.717 7.717 7.868 -0.151 RESID 82 (A): N 123.805 123.805 124.129 -0.324 RESID 82 (A): HA 4.046 4.046 4.062 -0.016 RESID 82 (A): C 180.264 180.264 179.141 1.123 RESID 82 (A): CA 54.738 54.738 55.159 -0.421 RESID 82 (A): CB 17.419 17.419 18.427 -1.008 RESID 82 (A): H 7.807 7.807 7.997 -0.190 RESID 83 (L): N 118.447 118.447 120.028 -1.581 RESID 83 (L): HA 3.924 3.924 4.062 -0.138 RESID 83 (L): C 178.602 178.602 179.366 -0.764 RESID 83 (L): CA 57.688 57.688 57.630 0.058 RESID 83 (L): CB 42.501 42.501 42.237 0.264 RESID 83 (L): H 8.296 8.296 8.359 -0.063 RESID 84 (V): N 117.009 117.009 118.340 -1.331 RESID 84 (V): HA 3.605 3.605 3.598 0.007 RESID 84 (V): C 177.903 177.903 177.419 0.484 RESID 84 (V): CA 66.418 66.418 65.220 1.198 RESID 84 (V): CB 31.357 31.357 31.820 -0.463 RESID 84 (V): H 7.891 7.891 8.577 -0.686 RESID 85 (A): N 120.913 120.913 123.146 -2.233 RESID 85 (A): HA 4.170 4.170 4.025 0.145 RESID 85 (A): C 179.937 179.937 179.844 0.093 RESID 85 (A): CA 54.618 54.618 55.056 -0.438 RESID 85 (A): CB 18.111 18.111 18.190 -0.079 RESID 85 (A): H 7.479 7.479 7.739 -0.260 RESID 86 (E): N 116.850 116.850 118.097 -1.247 RESID 86 (E): HA 4.182 4.182 4.073 0.109 RESID 86 (E): C 178.085 178.085 177.671 0.414 RESID 86 (E): CA 57.388 57.388 58.656 -1.268 RESID 86 (E): CB 29.520 29.520 29.280 0.240 RESID 86 (E): H 7.705 7.705 7.803 -0.098 RESID 87 (L): N 119.107 119.107 115.952 3.155 RESID 87 (L): HA 4.188 4.188 4.440 -0.252 RESID 87 (L): C 177.554 177.554 177.051 0.503 RESID 87 (L): CA 56.027 56.027 54.042 1.985 RESID 87 (L): CB 42.003 42.003 42.708 -0.705 RESID 87 (L): H 7.832 7.832 7.711 0.121 RESID 88 (R): N 119.046 119.046 119.397 -0.351 RESID 88 (R): HA 4.336 4.336 4.390 -0.054 RESID 88 (R): C 176.360 176.360 176.853 -0.493 RESID 88 (R): CA 56.529 56.529 55.785 0.744 RESID 88 (R): CB 30.599 30.599 30.611 -0.012 RESID 88 (R): H 7.922 7.922 7.793 0.129 RESID 89 (S): N 116.398 116.398 115.151 1.247 RESID 89 (S): HA 4.441 4.441 4.294 0.147 RESID 89 (S): C 173.377 173.377 174.966 -1.589 RESID 89 (S): CA 58.396 58.396 59.958 -1.562 RESID 89 (S): CB 64.055 64.055 63.490 0.565 RESID 89 (S): H 8.051 8.051 8.436 -0.385 N HA C CA CB H RESID 4 (S): 6.047 -0.305 1.657 1.180 -2.180 0.550 RESID 5 (D): 1.317 0.010 0.202 -1.021 0.065 -0.349 RESID 6 (L): 2.917 -0.279 1.562 -0.227 -1.328 0.617 RESID 7 (S): 2.975 0.276 0.386 -0.906 0.462 0.162 RESID 8 (T): 1.792 0.368 0.415 -1.263 1.091 -0.396 RESID 9 (A): 2.140 -0.281 -0.106 0.829 -1.368 0.513 RESID 10 (P): ----- 0.109 -0.100 0.606 -0.554 ----- RESID 11 (T): -4.979 -0.202 -0.409 -0.624 -0.162 -0.513 RESID 12 (L): -1.863 -0.039 0.274 -0.509 0.758 -0.069 RESID 13 (D): -1.677 -0.065 -0.612 -0.040 1.053 -0.470 RESID 14 (S): -1.213 0.038 1.053 0.074 0.116 0.159 RESID 15 (L): 0.994 -0.083 -0.808 0.284 0.987 0.149 RESID 16 (R): -0.626 -0.102 -0.633 1.653 0.737 0.175 RESID 17 (V): 0.272 -0.201 0.329 1.032 1.273 -0.254 RESID 18 (W): -1.163 -0.191 1.835 2.121 0.675 -0.189 RESID 19 (L): -1.407 1.389 -0.347 0.718 2.131 1.472 RESID 20 (V): 1.046 -0.210 0.080 1.024 -0.589 0.762 RESID 21 (D): -1.120 -0.080 1.219 0.097 -0.211 -0.951 RESID 22 (C): 2.798 -0.165 1.451 -0.939 -0.023 0.105 RESID 23 (V): -0.647 -0.186 -0.222 -0.284 0.128 1.014 RESID 24 (A): -0.856 -0.218 0.820 0.776 -0.704 0.530 RESID 25 (G): 20.926 ----- 0.529 -0.057 ----- 0.047 RESID 26 (H): -0.990 -0.032 -1.016 0.648 -0.582 0.133 RESID 27 (L): -1.877 -0.203 -1.433 -0.973 -0.480 -0.351 RESID 28 (G): 3.194 ----- -0.276 1.395 ----- -0.535 RESID 29 (L): -1.384 0.280 -0.840 -2.059 3.144 0.399 RESID 30 (D): -0.154 -0.203 1.110 -0.290 -0.405 -0.140 RESID 31 (A): -21.469 -0.319 -0.492 0.369 -0.067 0.381 RESID 32 (A): -1.337 -0.116 0.399 -0.476 -0.059 0.134 RESID 33 (T): -1.924 -0.281 0.165 0.997 0.170 0.269 RESID 34 (I): -0.172 -0.440 -2.150 -1.661 -1.469 -0.839 RESID 35 (A): -10.636 0.499 0.719 -2.017 1.862 0.219 RESID 36 (T): -2.585 0.259 -1.839 -1.696 -1.123 0.470 RESID 37 (D): -1.875 0.029 -1.152 -2.406 -0.212 0.086 RESID 38 (L): -0.598 0.239 -0.760 -0.249 0.883 -0.844 RESID 39 (P): ----- -0.185 1.210 0.749 -0.267 ----- RESID 40 (L): 9.001 0.522 1.219 -0.017 2.159 1.242 RESID 41 (T): -5.796 0.336 1.884 -3.096 0.216 -0.074 RESID 42 (S): 2.485 0.195 -1.461 0.686 0.053 0.608 RESID 43 (Y): -0.689 0.350 -1.636 -0.122 1.195 -0.108 RESID 44 (G): 20.357 ----- -0.395 -1.114 ----- -0.651 RESID 45 (L): 2.822 -0.187 -1.378 2.068 -0.524 -0.360 RESID 46 (D): 6.492 0.008 -0.877 -0.458 0.197 -0.763 RESID 47 (S): -1.607 -0.329 -0.995 1.118 -0.607 0.114 RESID 48 (V): 5.155 -0.290 2.568 1.303 0.108 -0.401 RESID 49 (Y): -1.127 0.345 1.509 -0.760 0.823 0.561 RESID 50 (A): -1.199 -0.104 -0.451 0.863 0.642 0.749 RESID 51 (L): -2.161 0.159 1.112 0.019 -0.253 0.272 RESID 52 (S): 0.959 0.226 0.154 0.014 -0.276 0.179 RESID 53 (I): 0.463 -0.019 -0.267 0.851 1.128 -0.350 RESID 54 (A): -0.412 0.030 -0.585 0.612 -0.025 -0.272 RESID 55 (A): -2.008 0.319 0.964 0.187 -0.314 0.146 RESID 56 (E): -0.140 0.236 0.745 0.292 -0.209 0.136 RESID 57 (L): 2.490 -0.248 -0.897 -0.680 0.388 -0.028 RESID 58 (E): 0.403 0.055 0.368 0.727 0.924 0.156 RESID 59 (D): -1.885 -0.028 -0.961 0.084 1.050 -0.418 RESID 60 (H): -2.426 0.020 -0.472 -0.772 -0.091 0.241 RESID 61 (L): -3.806 -0.135 -0.164 0.005 3.149 0.875 RESID 62 (D): 0.345 0.202 -0.481 -0.794 0.126 0.272 RESID 63 (V): -0.757 0.060 0.655 -0.379 0.033 -0.171 RESID 64 (S): -0.650 -0.123 -0.293 -0.127 0.343 0.003 RESID 65 (L): -0.256 -0.397 -0.612 -0.113 1.333 0.862 RESID 66 (D): 5.346 -0.217 -0.245 -0.218 -0.567 0.126 RESID 67 (P): ----- -0.186 -0.468 -0.745 0.002 ----- RESID 68 (T): 0.451 0.083 -0.582 -0.601 0.406 0.381 RESID 69 (L): 0.829 -0.077 0.542 1.202 1.064 0.013 RESID 70 (I): -3.990 0.113 -2.068 -2.253 -0.090 0.152 RESID 71 (W): 0.080 0.063 0.992 -1.348 0.077 -0.511 RESID 72 (D): -1.077 -0.347 -0.720 -0.756 -1.246 0.413 RESID 73 (H): -0.821 -0.085 -2.115 0.994 0.072 0.076 RESID 74 (P): ----- 0.370 0.372 1.427 -0.700 ----- RESID 75 (T): 0.649 0.135 -0.472 -0.823 -1.089 0.174 RESID 76 (I): 0.565 0.064 1.713 0.241 -0.676 1.234 RESID 77 (D): 4.058 0.095 -0.020 0.667 0.159 1.743 RESID 78 (A): 1.709 0.114 0.893 0.042 0.390 1.070 RESID 79 (L): 1.709 -0.127 -0.831 0.585 0.904 0.514 RESID 80 (S): -2.025 0.296 -1.199 -4.067 -0.194 -0.554 RESID 81 (T): -1.671 0.242 0.188 2.217 -1.699 -0.151 RESID 82 (A): -0.324 -0.016 1.123 -0.421 -1.008 -0.190 RESID 83 (L): -1.581 -0.138 -0.764 0.058 0.264 -0.063 RESID 84 (V): -1.331 0.007 0.484 1.198 -0.463 -0.686 RESID 85 (A): -2.233 0.145 0.093 -0.438 -0.079 -0.260 RESID 86 (E): -1.247 0.109 0.414 -1.268 0.240 -0.098 RESID 87 (L): 3.155 -0.252 0.503 1.985 -0.705 0.121 RESID 88 (R): -0.351 -0.054 -0.493 0.744 -0.012 0.129 RESID 89 (S): 1.247 0.147 -1.589 -1.562 0.565 -0.385 DATA CS_STAT_INFO N RMS: 4.833 ppm Count: 82 Average Difference: -0.184 +/- 4.860 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 90 Average Difference: -0.036 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.994 ppm Count: 87 Average Difference: 0.028 +/- 0.999 ppm DATA CS_STAT_INFO CA RMS: 1.143 ppm Count: 87 Average Difference: 0.076 +/- 1.147 ppm DATA CS_STAT_INFO CB RMS: 0.948 ppm Count: 84 Average Difference: -0.116 +/- 0.946 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 82 Average Difference: -0.104 +/- 0.528 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.433 4.433 4.523 -0.090 RESID 3 (M): C 176.329 176.329 176.441 -0.112 RESID 3 (M): CA 55.845 55.845 54.753 1.092 RESID 3 (M): CB 32.364 32.364 31.162 1.202 RESID 4 (S): N 116.189 116.189 117.902 -1.713 RESID 4 (S): HA 4.405 4.405 4.359 0.046 RESID 4 (S): C 174.319 174.319 174.746 -0.427 RESID 4 (S): CA 58.848 58.848 61.227 -2.379 RESID 4 (S): CB 63.741 63.741 63.794 -0.053 RESID 4 (S): H 8.371 8.371 8.032 0.339 RESID 5 (D): N 121.631 121.631 118.194 3.437 RESID 5 (D): HA 4.631 4.631 4.617 0.014 RESID 5 (D): C 176.127 176.127 175.975 0.152 RESID 5 (D): CA 54.410 54.410 54.225 0.185 RESID 5 (D): CB 41.073 41.073 40.213 0.860 RESID 5 (D): H 8.350 8.350 8.230 0.120 RESID 6 (L): N 122.230 122.230 120.926 1.304 RESID 6 (L): HA 4.325 4.325 4.299 0.026 RESID 6 (L): C 177.530 177.530 177.549 -0.019 RESID 6 (L): CA 55.216 55.216 56.829 -1.613 RESID 6 (L): CB 41.936 41.936 42.578 -0.642 RESID 6 (L): H 8.136 8.136 8.491 -0.355 RESID 7 (S): N 117.472 117.472 109.100 8.372 RESID 7 (S): HA 4.394 4.394 4.354 0.040 RESID 7 (S): C 174.615 174.615 174.952 -0.337 RESID 7 (S): CA 58.950 58.950 58.777 0.173 RESID 7 (S): CB 63.710 63.710 62.797 0.912 RESID 7 (S): H 8.407 8.407 8.087 0.320 RESID 8 (T): N 113.875 113.875 119.723 -5.848 RESID 8 (T): HA 4.566 4.566 4.334 0.232 RESID 8 (T): C 173.995 173.995 173.892 0.103 RESID 8 (T): CA 61.772 61.772 62.685 -0.913 RESID 8 (T): CB 69.595 69.595 69.209 0.386 RESID 8 (T): H 7.920 7.920 7.923 -0.003 RESID 9 (A): N 126.484 126.484 123.084 3.400 RESID 9 (A): HA 4.537 4.537 4.077 0.460 RESID 9 (A): C 174.855 174.855 175.234 -0.379 RESID 9 (A): CA 50.848 50.848 51.400 -0.552 RESID 9 (A): CB 18.062 18.062 17.465 0.597 RESID 9 (A): H 8.177 8.177 7.726 0.451 RESID 10 (P): HA 4.538 4.538 4.489 0.049 RESID 10 (P): C 176.362 176.362 175.879 0.483 RESID 10 (P): CA 62.879 62.879 62.321 0.558 RESID 10 (P): CB 31.840 31.840 32.542 -0.702 RESID 11 (T): N 110.399 110.399 115.154 -4.755 RESID 11 (T): HA 4.399 4.399 4.643 -0.244 RESID 11 (T): C 175.097 175.097 175.779 -0.682 RESID 11 (T): CA 60.273 60.273 60.662 -0.389 RESID 11 (T): CB 71.369 71.369 71.926 -0.557 RESID 11 (T): H 7.945 7.945 8.579 -0.634 RESID 12 (L): N 122.488 122.488 123.905 -1.417 RESID 12 (L): HA 3.922 3.922 3.903 0.019 RESID 12 (L): C 178.399 178.399 178.310 0.089 RESID 12 (L): CA 58.947 58.947 59.474 -0.527 RESID 12 (L): CB 42.006 42.006 41.287 0.719 RESID 12 (L): H 8.802 8.802 8.887 -0.085 RESID 13 (D): N 115.249 115.249 117.229 -1.980 RESID 13 (D): HA 4.406 4.406 4.450 -0.044 RESID 13 (D): C 178.443 178.443 179.080 -0.637 RESID 13 (D): CA 57.507 57.507 57.600 -0.093 RESID 13 (D): CB 40.704 40.704 39.685 1.019 RESID 13 (D): H 8.316 8.316 8.753 -0.437 RESID 14 (S): N 115.362 115.362 116.621 -1.259 RESID 14 (S): HA 4.327 4.327 4.286 0.041 RESID 14 (S): C 177.578 177.578 176.836 0.742 RESID 14 (S): CA 61.326 61.326 61.452 -0.126 RESID 14 (S): CB 62.795 62.795 63.097 -0.302 RESID 14 (S): H 7.997 7.997 7.603 0.394 RESID 15 (L): N 125.243 125.243 124.489 0.754 RESID 15 (L): HA 4.354 4.354 4.475 -0.121 RESID 15 (L): C 178.061 178.061 178.763 -0.702 RESID 15 (L): CA 57.951 57.951 57.524 0.427 RESID 15 (L): CB 42.171 42.171 41.164 1.006 RESID 15 (L): H 8.351 8.351 8.407 -0.056 RESID 16 (R): N 119.501 119.501 119.979 -0.478 RESID 16 (R): HA 3.894 3.894 3.892 0.002 RESID 16 (R): C 177.873 177.873 178.438 -0.565 RESID 16 (R): CA 61.062 61.062 59.421 1.641 RESID 16 (R): CB 30.629 30.629 29.933 0.696 RESID 16 (R): H 8.492 8.492 8.294 0.198 RESID 17 (V): N 116.369 116.369 115.326 1.043 RESID 17 (V): HA 3.625 3.625 3.780 -0.155 RESID 17 (V): C 177.909 177.909 177.551 0.358 RESID 17 (V): CA 66.311 66.311 65.782 0.529 RESID 17 (V): CB 32.004 32.004 30.863 1.141 RESID 17 (V): H 7.669 7.669 7.927 -0.258 RESID 18 (W): N 120.931 120.931 122.971 -2.040 RESID 18 (W): HA 4.105 4.105 4.300 -0.195 RESID 18 (W): C 179.322 179.322 177.511 1.811 RESID 18 (W): CA 62.090 62.090 59.991 2.099 RESID 18 (W): CB 29.281 29.281 28.631 0.650 RESID 18 (W): H 7.897 7.897 8.105 -0.208 RESID 19 (L): N 119.716 119.716 121.252 -1.536 RESID 19 (L): HA 3.792 3.792 2.223 1.569 RESID 19 (L): C 178.608 178.608 178.713 -0.105 RESID 19 (L): CA 58.306 58.306 57.573 0.733 RESID 19 (L): CB 43.542 43.542 41.438 2.104 RESID 19 (L): H 9.081 9.081 7.396 1.685 RESID 20 (V): N 120.030 120.030 118.377 1.653 RESID 20 (V): HA 3.255 3.255 3.416 -0.161 RESID 20 (V): C 177.019 177.019 177.010 0.009 RESID 20 (V): CA 67.717 67.717 66.163 1.554 RESID 20 (V): CB 31.267 31.267 31.740 -0.473 RESID 20 (V): H 8.352 8.352 7.404 0.948 RESID 21 (D): N 118.576 118.576 119.906 -1.330 RESID 21 (D): HA 4.194 4.194 4.225 -0.031 RESID 21 (D): C 179.001 179.001 177.713 1.288 RESID 21 (D): CA 57.423 57.423 57.589 -0.166 RESID 21 (D): CB 40.153 40.153 40.599 -0.446 RESID 21 (D): H 7.483 7.483 8.240 -0.757 RESID 22 (C): N 121.824 121.824 117.688 4.136 RESID 22 (C): HA 3.764 3.764 3.899 -0.135 RESID 22 (C): C 178.089 178.089 176.786 1.303 RESID 22 (C): CA 61.882 61.882 62.573 -0.691 RESID 22 (C): CB 26.883 26.883 27.525 -0.642 RESID 22 (C): H 8.203 8.203 7.855 0.348 RESID 23 (V): N 120.075 120.075 121.682 -1.607 RESID 23 (V): HA 3.355 3.355 3.617 -0.262 RESID 23 (V): C 177.280 177.280 177.988 -0.708 RESID 23 (V): CA 67.315 67.315 66.443 0.872 RESID 23 (V): CB 31.574 31.574 31.348 0.226 RESID 23 (V): H 8.716 8.716 7.486 1.230 RESID 24 (A): N 121.336 121.336 121.717 -0.381 RESID 24 (A): HA 3.617 3.617 3.907 -0.290 RESID 24 (A): C 180.241 180.241 179.775 0.466 RESID 24 (A): CA 56.165 56.165 55.453 0.712 RESID 24 (A): CB 17.269 17.269 17.948 -0.679 RESID 24 (A): H 8.720 8.720 8.038 0.682 RESID 25 (G): N 127.230 127.230 106.245 20.985 RESID 25 (G): C 176.751 176.751 175.977 0.774 RESID 25 (G): CA 46.725 46.725 46.601 0.124 RESID 25 (G): H 7.999 7.999 7.906 0.093 RESID 26 (H): N 118.391 118.391 118.869 -0.478 RESID 26 (H): HA 4.320 4.320 4.314 0.006 RESID 26 (H): C 176.194 176.194 177.196 -1.002 RESID 26 (H): CA 59.195 59.195 58.682 0.513 RESID 26 (H): CB 29.148 29.148 30.102 -0.954 RESID 26 (H): H 7.777 7.777 7.745 0.032 RESID 27 (L): N 115.175 115.175 116.762 -1.587 RESID 27 (L): HA 4.050 4.050 4.315 -0.265 RESID 27 (L): C 176.896 176.896 178.261 -1.365 RESID 27 (L): CA 54.956 54.956 55.871 -0.915 RESID 27 (L): CB 42.363 42.363 42.849 -0.486 RESID 27 (L): H 7.955 7.955 8.415 -0.460 RESID 28 (G): N 109.489 109.489 106.411 3.078 RESID 28 (G): C 174.510 174.510 174.702 -0.192 RESID 28 (G): CA 46.760 46.760 45.439 1.321 RESID 28 (G): H 7.768 7.768 8.249 -0.481 RESID 29 (L): N 118.747 118.747 119.305 -0.558 RESID 29 (L): HA 4.595 4.595 4.310 0.285 RESID 29 (L): C 175.604 175.604 176.116 -0.512 RESID 29 (L): CA 52.510 52.510 54.227 -1.717 RESID 29 (L): CB 45.600 45.600 42.646 2.954 RESID 29 (L): H 7.883 7.883 7.399 0.484 RESID 30 (D): N 119.300 119.300 119.666 -0.366 RESID 30 (D): HA 4.483 4.483 4.557 -0.074 RESID 30 (D): C 178.020 178.020 176.988 1.032 RESID 30 (D): CA 53.754 53.754 53.767 -0.013 RESID 30 (D): CB 41.508 41.508 42.375 -0.867 RESID 30 (D): H 8.339 8.339 8.267 0.072 RESID 31 (A): N 107.440 107.440 130.334 -22.894 RESID 31 (A): HA 3.628 3.628 4.007 -0.379 RESID 31 (A): C 178.446 178.446 178.546 -0.100 RESID 31 (A): CA 55.454 55.454 54.913 0.541 RESID 31 (A): CB 18.717 18.717 18.775 -0.058 RESID 31 (A): H 9.073 9.073 8.698 0.375 RESID 32 (A): N 117.027 117.027 118.365 -1.338 RESID 32 (A): HA 4.124 4.124 4.247 -0.123 RESID 32 (A): C 178.812 178.812 178.544 0.268 RESID 32 (A): CA 53.841 53.841 53.805 0.036 RESID 32 (A): CB 18.597 18.597 18.755 -0.158 RESID 32 (A): H 8.371 8.371 7.808 0.563 RESID 33 (T): N 107.351 107.351 111.955 -4.604 RESID 33 (T): HA 4.314 4.314 4.475 -0.161 RESID 33 (T): C 174.256 174.256 175.057 -0.801 RESID 33 (T): CA 61.934 61.934 61.191 0.743 RESID 33 (T): CB 69.812 69.812 69.198 0.614 RESID 33 (T): H 7.870 7.870 7.733 0.137 RESID 34 (I): N 122.110 122.110 121.528 0.582 RESID 34 (I): HA 3.641 3.641 3.932 -0.291 RESID 34 (I): C 174.236 174.236 176.692 -2.456 RESID 34 (I): CA 60.686 60.686 62.947 -2.261 RESID 34 (I): CB 36.987 36.987 38.310 -1.323 RESID 34 (I): H 7.006 7.006 7.491 -0.485 RESID 35 (A): N 107.070 107.070 117.468 -10.398 RESID 35 (A): HA 4.763 4.763 4.330 0.433 RESID 35 (A): C 179.475 179.475 178.362 1.113 RESID 35 (A): CA 50.806 50.806 52.783 -1.977 RESID 35 (A): CB 20.294 20.294 18.088 2.206 RESID 35 (A): H 8.445 8.445 8.328 0.117 RESID 36 (T): N 112.131 112.131 113.777 -1.646 RESID 36 (T): HA 4.124 4.124 3.851 0.273 RESID 36 (T): C 173.072 173.072 174.320 -1.248 RESID 36 (T): CA 64.129 64.129 66.183 -2.054 RESID 36 (T): CB 67.363 67.363 68.956 -1.593 RESID 36 (T): H 9.005 9.005 8.511 0.494 RESID 37 (D): N 116.976 116.976 119.651 -2.675 RESID 37 (D): HA 4.752 4.752 4.906 -0.154 RESID 37 (D): C 175.440 175.440 175.138 0.302 RESID 37 (D): CA 52.265 52.265 53.475 -1.210 RESID 37 (D): CB 40.676 40.676 40.165 0.511 RESID 37 (D): H 8.599 8.599 8.222 0.377 RESID 38 (L): N 120.576 120.576 120.708 -0.132 RESID 38 (L): HA 4.966 4.966 4.700 0.266 RESID 38 (L): C 174.342 174.342 174.427 -0.085 RESID 38 (L): CA 51.765 51.765 52.009 -0.244 RESID 38 (L): CB 43.470 43.470 45.646 -2.176 RESID 38 (L): H 6.888 6.888 8.248 -1.360 RESID 39 (P): HA 4.326 4.326 4.897 -0.571 RESID 39 (P): C 179.463 179.463 178.650 0.813 RESID 39 (P): CA 62.686 62.686 62.027 0.659 RESID 39 (P): CB 32.013 32.013 32.117 -0.104 RESID 40 (L): N 124.956 124.956 122.115 2.841 RESID 40 (L): HA 4.293 4.293 3.031 1.262 RESID 40 (L): C 179.437 179.437 177.822 1.615 RESID 40 (L): CA 57.933 57.933 57.654 0.279 RESID 40 (L): CB 42.555 42.555 39.359 3.196 RESID 40 (L): H 9.138 9.138 8.087 1.051 RESID 41 (T): N 110.392 110.392 115.771 -5.379 RESID 41 (T): HA 4.291 4.291 3.893 0.398 RESID 41 (T): C 178.361 178.361 176.586 1.775 RESID 41 (T): CA 64.361 64.361 65.941 -1.580 RESID 41 (T): CB 68.141 68.141 68.136 0.005 RESID 41 (T): H 8.111 8.111 7.769 0.342 RESID 42 (S): N 119.740 119.740 118.294 1.446 RESID 42 (S): HA 4.271 4.271 4.107 0.164 RESID 42 (S): C 174.329 174.329 176.077 -1.748 RESID 42 (S): CA 61.374 61.374 61.009 0.365 RESID 42 (S): CB 62.709 62.709 62.993 -0.284 RESID 42 (S): H 8.185 8.185 8.356 -0.171 RESID 43 (Y): N 118.040 118.040 118.507 -0.467 RESID 43 (Y): HA 4.684 4.684 4.371 0.313 RESID 43 (Y): C 175.130 175.130 176.818 -1.688 RESID 43 (Y): CA 57.491 57.491 56.572 0.919 RESID 43 (Y): CB 39.154 39.154 37.705 1.449 RESID 43 (Y): H 7.306 7.306 7.308 -0.002 RESID 44 (G): N 128.440 128.440 107.009 21.431 RESID 44 (G): C 174.473 174.473 174.741 -0.268 RESID 44 (G): CA 44.749 44.749 45.746 -0.997 RESID 44 (G): H 7.581 7.581 8.053 -0.472 RESID 45 (L): N 119.632 119.632 117.361 2.271 RESID 45 (L): HA 4.062 4.062 4.015 0.047 RESID 45 (L): C 174.242 174.242 176.429 -2.187 RESID 45 (L): CA 56.991 56.991 55.107 1.884 RESID 45 (L): CB 42.355 42.355 42.313 0.042 RESID 45 (L): H 7.186 7.186 7.546 -0.360 RESID 46 (D): N 125.972 125.972 121.424 4.548 RESID 46 (D): HA 4.948 4.948 4.605 0.343 RESID 46 (D): C 176.681 176.681 177.795 -1.114 RESID 46 (D): CA 52.602 52.602 53.762 -1.160 RESID 46 (D): CB 42.627 42.627 42.446 0.181 RESID 46 (D): H 7.639 7.639 7.975 -0.336 RESID 47 (S): N 114.070 114.070 116.374 -2.304 RESID 47 (S): HA 4.258 4.258 4.454 -0.196 RESID 47 (S): C 175.752 175.752 176.145 -0.393 RESID 47 (S): CA 62.092 62.092 61.506 0.586 RESID 47 (S): CB 62.795 62.795 63.062 -0.267 RESID 47 (S): H 8.689 8.689 8.780 -0.091 RESID 48 (V): N 122.568 122.568 117.533 5.035 RESID 48 (V): HA 3.718 3.718 3.935 -0.217 RESID 48 (V): C 179.567 179.567 177.190 2.377 RESID 48 (V): CA 66.184 66.184 64.620 1.564 RESID 48 (V): CB 31.441 31.441 30.725 0.716 RESID 48 (V): H 7.601 7.601 7.703 -0.102 RESID 49 (Y): N 120.689 120.689 121.440 -0.751 RESID 49 (Y): HA 4.449 4.449 4.086 0.363 RESID 49 (Y): C 178.575 178.575 177.292 1.283 RESID 49 (Y): CA 60.553 60.553 62.516 -1.962 RESID 49 (Y): CB 38.878 38.878 37.631 1.247 RESID 49 (Y): H 8.656 8.656 7.465 1.191 RESID 50 (A): N 120.368 120.368 121.547 -1.179 RESID 50 (A): HA 3.755 3.755 3.929 -0.174 RESID 50 (A): C 178.950 178.950 179.890 -0.940 RESID 50 (A): CA 55.923 55.923 54.823 1.100 RESID 50 (A): CB 18.301 18.301 17.746 0.555 RESID 50 (A): H 8.610 8.610 7.991 0.619 RESID 51 (L): N 117.217 117.217 119.680 -2.463 RESID 51 (L): HA 4.087 4.087 3.936 0.151 RESID 51 (L): C 179.836 179.836 179.159 0.677 RESID 51 (L): CA 57.982 57.982 57.869 0.113 RESID 51 (L): CB 41.649 41.649 40.592 1.057 RESID 51 (L): H 7.777 7.777 7.586 0.191 RESID 52 (S): N 116.010 116.010 114.189 1.821 RESID 52 (S): HA 4.322 4.322 4.198 0.124 RESID 52 (S): C 177.047 177.047 177.223 -0.176 RESID 52 (S): CA 61.819 61.819 61.182 0.637 RESID 52 (S): CB 62.775 62.775 62.790 -0.015 RESID 52 (S): H 7.698 7.698 7.544 0.154 RESID 53 (I): N 122.233 122.233 122.078 0.155 RESID 53 (I): HA 3.568 3.568 3.624 -0.056 RESID 53 (I): C 177.401 177.401 177.743 -0.342 RESID 53 (I): CA 64.772 64.772 64.333 0.439 RESID 53 (I): CB 37.757 37.757 36.575 1.182 RESID 53 (I): H 8.123 8.123 8.593 -0.470 RESID 54 (A): N 121.615 121.615 122.574 -0.959 RESID 54 (A): HA 3.903 3.903 3.803 0.100 RESID 54 (A): C 178.862 178.862 179.066 -0.204 RESID 54 (A): CA 55.935 55.935 55.171 0.764 RESID 54 (A): CB 17.757 17.757 17.806 -0.049 RESID 54 (A): H 8.237 8.237 8.578 -0.341 RESID 55 (A): N 118.798 118.798 121.333 -2.535 RESID 55 (A): HA 4.294 4.294 3.952 0.342 RESID 55 (A): C 180.737 180.737 179.733 1.004 RESID 55 (A): CA 54.997 54.997 54.954 0.043 RESID 55 (A): CB 18.034 18.034 18.437 -0.403 RESID 55 (A): H 7.852 7.852 7.729 0.122 RESID 56 (E): N 119.441 119.441 119.727 -0.286 RESID 56 (E): HA 4.307 4.307 4.076 0.231 RESID 56 (E): C 180.105 180.105 179.489 0.616 RESID 56 (E): CA 59.537 59.537 59.522 0.015 RESID 56 (E): CB 29.437 29.437 29.665 -0.228 RESID 56 (E): H 7.884 7.884 8.020 -0.136 RESID 57 (L): N 121.936 121.936 119.227 2.709 RESID 57 (L): HA 3.921 3.921 4.128 -0.207 RESID 57 (L): C 178.628 178.628 179.245 -0.617 RESID 57 (L): CA 58.266 58.266 58.513 -0.247 RESID 57 (L): CB 42.326 42.326 42.095 0.231 RESID 57 (L): H 8.620 8.620 8.495 0.125 RESID 58 (E): N 119.453 119.453 117.373 2.080 RESID 58 (E): HA 4.021 4.021 4.026 -0.005 RESID 58 (E): C 179.471 179.471 179.004 0.467 RESID 58 (E): CA 59.998 59.998 58.909 1.089 RESID 58 (E): CB 29.703 29.703 29.057 0.646 RESID 58 (E): H 8.481 8.481 8.053 0.428 RESID 59 (D): N 117.533 117.533 119.613 -2.080 RESID 59 (D): HA 4.475 4.475 4.435 0.040 RESID 59 (D): C 177.832 177.832 178.497 -0.665 RESID 59 (D): CA 56.730 56.730 56.450 0.280 RESID 59 (D): CB 41.579 41.579 40.889 0.690 RESID 59 (D): H 7.768 7.768 8.523 -0.755 RESID 60 (H): N 116.220 116.220 118.488 -2.268 RESID 60 (H): HA 4.407 4.407 4.371 0.036 RESID 60 (H): C 175.797 175.797 176.227 -0.430 RESID 60 (H): CA 58.155 58.155 58.678 -0.523 RESID 60 (H): CB 29.910 29.910 30.049 -0.139 RESID 60 (H): H 8.276 8.276 7.652 0.624 RESID 61 (L): N 115.186 115.186 117.784 -2.598 RESID 61 (L): HA 4.182 4.182 4.389 -0.207 RESID 61 (L): C 175.794 175.794 175.901 -0.107 RESID 61 (L): CA 54.363 54.363 53.718 0.645 RESID 61 (L): CB 43.226 43.226 40.325 2.901 RESID 61 (L): H 8.210 8.210 7.297 0.913 RESID 62 (D): N 119.028 119.028 117.447 1.581 RESID 62 (D): HA 4.429 4.429 4.264 0.165 RESID 62 (D): C 174.610 174.610 175.529 -0.919 RESID 62 (D): CA 54.914 54.914 55.698 -0.784 RESID 62 (D): CB 39.379 39.379 38.709 0.670 RESID 62 (D): H 8.019 8.019 7.589 0.430 RESID 63 (V): N 110.967 110.967 111.859 -0.892 RESID 63 (V): HA 4.526 4.526 4.537 -0.011 RESID 63 (V): C 174.227 174.227 173.637 0.590 RESID 63 (V): CA 59.196 59.196 59.730 -0.534 RESID 63 (V): CB 35.518 35.518 35.293 0.225 RESID 63 (V): H 7.394 7.394 7.600 -0.206 RESID 64 (S): N 116.252 116.252 115.973 0.279 RESID 64 (S): HA 4.648 4.648 5.017 -0.369 RESID 64 (S): C 174.091 174.091 174.614 -0.523 RESID 64 (S): CA 57.416 57.416 56.953 0.463 RESID 64 (S): CB 63.835 63.835 64.292 -0.457 RESID 64 (S): H 8.214 8.214 8.082 0.132 RESID 65 (L): N 125.917 125.917 126.638 -0.721 RESID 65 (L): HA 4.548 4.548 4.703 -0.155 RESID 65 (L): C 175.819 175.819 176.166 -0.347 RESID 65 (L): CA 53.530 53.530 54.141 -0.611 RESID 65 (L): CB 44.310 44.310 43.552 0.758 RESID 65 (L): H 9.101 9.101 8.403 0.698 RESID 66 (D): N 124.439 124.439 121.564 2.875 RESID 66 (D): HA 4.812 4.812 5.014 -0.202 RESID 66 (D): C 175.761 175.761 175.738 0.023 RESID 66 (D): CA 51.788 51.788 51.688 0.100 RESID 66 (D): CB 42.170 42.170 42.992 -0.823 RESID 66 (D): H 8.514 8.514 8.217 0.297 RESID 67 (P): HA 4.215 4.215 4.190 0.025 RESID 67 (P): C 177.725 177.725 178.282 -0.557 RESID 67 (P): CA 64.891 64.891 66.125 -1.234 RESID 67 (P): CB 32.124 32.124 31.863 0.261 RESID 68 (T): N 110.689 110.689 109.108 1.581 RESID 68 (T): HA 4.340 4.340 4.191 0.149 RESID 68 (T): C 175.675 175.675 176.240 -0.565 RESID 68 (T): CA 64.362 64.362 65.030 -0.668 RESID 68 (T): CB 69.016 69.016 68.301 0.715 RESID 68 (T): H 8.459 8.459 8.443 0.016 RESID 69 (L): N 122.728 122.728 120.920 1.808 RESID 69 (L): HA 4.211 4.211 4.019 0.192 RESID 69 (L): C 178.891 178.891 177.824 1.067 RESID 69 (L): CA 58.293 58.293 57.117 1.176 RESID 69 (L): CB 42.727 42.727 41.835 0.892 RESID 69 (L): H 7.808 7.808 7.411 0.397 RESID 70 (I): N 115.781 115.781 118.761 -2.980 RESID 70 (I): HA 3.728 3.728 3.521 0.207 RESID 70 (I): C 175.998 175.998 177.169 -1.171 RESID 70 (I): CA 63.215 63.215 65.684 -2.469 RESID 70 (I): CB 37.580 37.580 37.846 -0.266 RESID 70 (I): H 7.651 7.651 8.205 -0.554 RESID 71 (W): N 118.548 118.548 114.056 4.492 RESID 71 (W): HA 4.501 4.501 4.460 0.041 RESID 71 (W): C 177.869 177.869 177.071 0.798 RESID 71 (W): CA 57.874 57.874 57.316 0.558 RESID 71 (W): CB 29.419 29.419 29.465 -0.046 RESID 71 (W): H 7.207 7.207 7.371 -0.164 RESID 72 (D): N 116.858 116.858 119.110 -2.252 RESID 72 (D): HA 4.465 4.465 4.624 -0.159 RESID 72 (D): C 176.148 176.148 177.063 -0.915 RESID 72 (D): CA 55.103 55.103 55.684 -0.581 RESID 72 (D): CB 40.701 40.701 41.371 -0.670 RESID 72 (D): H 8.070 8.070 7.601 0.469 RESID 73 (H): N 116.676 116.676 118.091 -1.415 RESID 73 (H): HA 4.967 4.967 5.008 -0.041 RESID 73 (H): C 171.662 171.662 173.730 -2.068 RESID 73 (H): CA 53.085 53.085 52.170 0.915 RESID 73 (H): CB 28.462 28.462 28.303 0.159 RESID 73 (H): H 7.550 7.550 7.746 -0.196 RESID 74 (P): HA 4.744 4.744 4.382 0.362 RESID 74 (P): C 176.973 176.973 176.574 0.399 RESID 74 (P): CA 65.121 65.121 63.826 1.295 RESID 74 (P): CB 31.743 31.743 32.694 -0.951 RESID 75 (T): N 109.710 109.710 109.101 0.609 RESID 75 (T): HA 4.799 4.799 4.640 0.159 RESID 75 (T): C 174.104 174.104 175.026 -0.922 RESID 75 (T): CA 58.430 58.430 59.236 -0.806 RESID 75 (T): CB 71.148 71.148 72.039 -0.891 RESID 75 (T): H 7.495 7.495 7.434 0.061 RESID 76 (I): N 123.173 123.173 122.982 0.191 RESID 76 (I): HA 3.722 3.722 3.788 -0.066 RESID 76 (I): C 179.258 179.258 177.565 1.693 RESID 76 (I): CA 65.894 65.894 62.876 3.018 RESID 76 (I): CB 37.014 37.014 36.349 0.665 RESID 76 (I): H 9.386 9.386 8.527 0.859 RESID 77 (D): N 123.849 123.849 120.398 3.451 RESID 77 (D): HA 4.338 4.338 4.206 0.132 RESID 77 (D): C 178.211 178.211 177.474 0.737 RESID 77 (D): CA 58.388 58.388 57.617 0.771 RESID 77 (D): CB 40.090 40.090 40.433 -0.343 RESID 77 (D): H 9.561 9.561 8.332 1.229 RESID 78 (A): N 123.718 123.718 121.762 1.956 RESID 78 (A): HA 4.183 4.183 4.026 0.157 RESID 78 (A): C 180.705 180.705 179.875 0.830 RESID 78 (A): CA 54.837 54.837 54.784 0.053 RESID 78 (A): CB 18.918 18.918 18.473 0.445 RESID 78 (A): H 8.441 8.441 7.428 1.013 RESID 79 (L): N 121.699 121.699 119.948 1.751 RESID 79 (L): HA 3.955 3.955 4.058 -0.103 RESID 79 (L): C 178.243 178.243 179.046 -0.803 RESID 79 (L): CA 58.153 58.153 57.612 0.541 RESID 79 (L): CB 41.845 41.845 40.795 1.050 RESID 79 (L): H 8.961 8.961 8.225 0.736 RESID 80 (S): N 113.533 113.533 114.193 -0.660 RESID 80 (S): HA 4.477 4.477 4.210 0.267 RESID 80 (S): C 175.479 175.479 176.816 -1.337 RESID 80 (S): CA 58.342 58.342 62.321 -3.979 RESID 80 (S): CB 62.825 62.825 63.132 -0.307 RESID 80 (S): H 8.573 8.573 9.064 -0.491 RESID 81 (T): N 117.244 117.244 118.730 -1.486 RESID 81 (T): HA 4.202 4.202 3.902 0.300 RESID 81 (T): C 176.420 176.420 176.569 -0.149 RESID 81 (T): CA 68.943 68.943 66.668 2.275 RESID 81 (T): CB 66.779 66.779 68.620 -1.841 RESID 81 (T): H 7.717 7.717 7.973 -0.257 RESID 82 (A): N 123.805 123.805 124.229 -0.424 RESID 82 (A): HA 4.046 4.046 4.139 -0.093 RESID 82 (A): C 180.264 180.264 179.586 0.678 RESID 82 (A): CA 54.738 54.738 54.935 -0.197 RESID 82 (A): CB 17.419 17.419 18.082 -0.663 RESID 82 (A): H 7.807 7.807 8.110 -0.303 RESID 83 (L): N 118.447 118.447 120.022 -1.575 RESID 83 (L): HA 3.924 3.924 4.085 -0.161 RESID 83 (L): C 178.602 178.602 179.491 -0.889 RESID 83 (L): CA 57.688 57.688 57.615 0.073 RESID 83 (L): CB 42.501 42.501 42.302 0.199 RESID 83 (L): H 8.296 8.296 8.280 0.016 RESID 84 (V): N 117.009 117.009 119.352 -2.343 RESID 84 (V): HA 3.605 3.605 3.758 -0.153 RESID 84 (V): C 177.903 177.903 177.746 0.157 RESID 84 (V): CA 66.418 66.418 65.103 1.315 RESID 84 (V): CB 31.357 31.357 31.146 0.211 RESID 84 (V): H 7.891 7.891 8.631 -0.740 RESID 85 (A): N 120.913 120.913 122.409 -1.496 RESID 85 (A): HA 4.170 4.170 4.062 0.108 RESID 85 (A): C 179.937 179.937 179.861 0.076 RESID 85 (A): CA 54.618 54.618 55.245 -0.627 RESID 85 (A): CB 18.111 18.111 18.268 -0.157 RESID 85 (A): H 7.479 7.479 7.828 -0.349 RESID 86 (E): N 116.850 116.850 117.245 -0.395 RESID 86 (E): HA 4.182 4.182 4.077 0.105 RESID 86 (E): C 178.085 178.085 177.571 0.514 RESID 86 (E): CA 57.388 57.388 58.320 -0.932 RESID 86 (E): CB 29.520 29.520 29.240 0.280 RESID 86 (E): H 7.705 7.705 7.893 -0.188 RESID 87 (L): N 119.107 119.107 118.140 0.967 RESID 87 (L): HA 4.188 4.188 4.586 -0.398 RESID 87 (L): C 177.554 177.554 177.372 0.182 RESID 87 (L): CA 56.027 56.027 54.921 1.106 RESID 87 (L): CB 42.003 42.003 42.104 -0.101 RESID 87 (L): H 7.832 7.832 7.885 -0.053 RESID 88 (R): N 119.046 119.046 118.426 0.620 RESID 88 (R): HA 4.336 4.336 4.070 0.266 RESID 88 (R): C 176.360 176.360 176.968 -0.608 RESID 88 (R): CA 56.529 56.529 58.207 -1.678 RESID 88 (R): CB 30.599 30.599 30.205 0.394 RESID 88 (R): H 7.922 7.922 7.542 0.380 RESID 89 (S): N 116.398 116.398 114.971 1.427 RESID 89 (S): HA 4.441 4.441 4.462 -0.021 RESID 89 (S): C 173.377 173.377 174.441 -1.064 RESID 89 (S): CA 58.396 58.396 58.610 -0.214 RESID 89 (S): CB 64.055 64.055 64.264 -0.209 RESID 89 (S): H 8.051 8.051 7.993 0.058 N HA C CA CB H RESID 4 (S): -1.713 0.046 -0.427 -2.379 -0.053 0.339 RESID 5 (D): 3.437 0.014 0.152 0.185 0.860 0.120 RESID 6 (L): 1.304 0.026 -0.019 -1.613 -0.642 -0.355 RESID 7 (S): 8.372 0.040 -0.337 0.173 0.912 0.320 RESID 8 (T): -5.848 0.232 0.103 -0.913 0.386 -0.003 RESID 9 (A): 3.400 0.460 -0.379 -0.552 0.597 0.451 RESID 10 (P): ----- 0.049 0.483 0.558 -0.702 ----- RESID 11 (T): -4.755 -0.244 -0.682 -0.389 -0.557 -0.634 RESID 12 (L): -1.417 0.019 0.089 -0.527 0.719 -0.085 RESID 13 (D): -1.980 -0.044 -0.637 -0.093 1.019 -0.437 RESID 14 (S): -1.259 0.041 0.742 -0.126 -0.302 0.394 RESID 15 (L): 0.754 -0.121 -0.702 0.427 1.006 -0.056 RESID 16 (R): -0.478 0.002 -0.565 1.641 0.696 0.198 RESID 17 (V): 1.043 -0.155 0.358 0.529 1.141 -0.258 RESID 18 (W): -2.040 -0.195 1.811 2.099 0.650 -0.208 RESID 19 (L): -1.536 1.569 -0.105 0.733 2.104 1.685 RESID 20 (V): 1.653 -0.161 0.009 1.554 -0.473 0.948 RESID 21 (D): -1.330 -0.031 1.288 -0.166 -0.446 -0.757 RESID 22 (C): 4.136 -0.135 1.303 -0.691 -0.642 0.348 RESID 23 (V): -1.607 -0.262 -0.708 0.872 0.226 1.230 RESID 24 (A): -0.381 -0.290 0.466 0.712 -0.679 0.682 RESID 25 (G): 20.985 ----- 0.774 0.124 ----- 0.093 RESID 26 (H): -0.478 0.006 -1.002 0.513 -0.954 0.032 RESID 27 (L): -1.587 -0.265 -1.365 -0.915 -0.486 -0.460 RESID 28 (G): 3.078 ----- -0.192 1.321 ----- -0.481 RESID 29 (L): -0.558 0.285 -0.512 -1.717 2.954 0.484 RESID 30 (D): -0.366 -0.074 1.032 -0.013 -0.867 0.072 RESID 31 (A): -22.894 -0.379 -0.100 0.541 -0.058 0.375 RESID 32 (A): -1.338 -0.123 0.268 0.036 -0.158 0.563 RESID 33 (T): -4.604 -0.161 -0.801 0.743 0.614 0.137 RESID 34 (I): 0.582 -0.291 -2.456 -2.261 -1.323 -0.485 RESID 35 (A): -10.398 0.433 1.113 -1.977 2.206 0.117 RESID 36 (T): -1.646 0.273 -1.248 -2.054 -1.593 0.494 RESID 37 (D): -2.675 -0.154 0.302 -1.210 0.511 0.377 RESID 38 (L): -0.132 0.266 -0.085 -0.244 -2.176 -1.360 RESID 39 (P): ----- -0.571 0.813 0.659 -0.104 ----- RESID 40 (L): 2.841 1.262 1.615 0.279 3.196 1.051 RESID 41 (T): -5.379 0.398 1.775 -1.580 0.005 0.342 RESID 42 (S): 1.446 0.164 -1.748 0.365 -0.284 -0.171 RESID 43 (Y): -0.467 0.313 -1.688 0.919 1.449 -0.002 RESID 44 (G): 21.431 ----- -0.268 -0.997 ----- -0.472 RESID 45 (L): 2.271 0.047 -2.187 1.884 0.042 -0.360 RESID 46 (D): 4.548 0.343 -1.114 -1.160 0.181 -0.336 RESID 47 (S): -2.304 -0.196 -0.393 0.586 -0.267 -0.091 RESID 48 (V): 5.035 -0.217 2.377 1.564 0.716 -0.102 RESID 49 (Y): -0.751 0.363 1.283 -1.962 1.247 1.191 RESID 50 (A): -1.179 -0.174 -0.940 1.100 0.555 0.619 RESID 51 (L): -2.463 0.151 0.677 0.113 1.057 0.191 RESID 52 (S): 1.821 0.124 -0.176 0.637 -0.015 0.154 RESID 53 (I): 0.155 -0.056 -0.342 0.439 1.182 -0.470 RESID 54 (A): -0.959 0.100 -0.204 0.764 -0.049 -0.341 RESID 55 (A): -2.535 0.342 1.004 0.043 -0.403 0.122 RESID 56 (E): -0.286 0.231 0.616 0.015 -0.228 -0.136 RESID 57 (L): 2.709 -0.207 -0.617 -0.247 0.231 0.125 RESID 58 (E): 2.080 -0.005 0.467 1.089 0.646 0.428 RESID 59 (D): -2.080 0.040 -0.665 0.280 0.690 -0.755 RESID 60 (H): -2.268 0.036 -0.430 -0.523 -0.139 0.624 RESID 61 (L): -2.598 -0.207 -0.107 0.645 2.901 0.913 RESID 62 (D): 1.581 0.165 -0.919 -0.784 0.670 0.430 RESID 63 (V): -0.892 -0.011 0.590 -0.534 0.225 -0.206 RESID 64 (S): 0.279 -0.369 -0.523 0.463 -0.457 0.132 RESID 65 (L): -0.721 -0.155 -0.347 -0.611 0.758 0.698 RESID 66 (D): 2.875 -0.202 0.023 0.100 -0.823 0.297 RESID 67 (P): ----- 0.025 -0.557 -1.234 0.261 ----- RESID 68 (T): 1.581 0.149 -0.565 -0.668 0.715 0.016 RESID 69 (L): 1.808 0.192 1.067 1.176 0.892 0.397 RESID 70 (I): -2.980 0.207 -1.171 -2.469 -0.266 -0.554 RESID 71 (W): 4.492 0.041 0.798 0.558 -0.046 -0.164 RESID 72 (D): -2.252 -0.159 -0.915 -0.581 -0.670 0.469 RESID 73 (H): -1.415 -0.041 -2.068 0.915 0.159 -0.196 RESID 74 (P): ----- 0.362 0.399 1.295 -0.951 ----- RESID 75 (T): 0.609 0.159 -0.922 -0.806 -0.891 0.061 RESID 76 (I): 0.191 -0.066 1.693 3.018 0.665 0.859 RESID 77 (D): 3.451 0.132 0.737 0.771 -0.343 1.229 RESID 78 (A): 1.956 0.157 0.830 0.053 0.445 1.013 RESID 79 (L): 1.751 -0.103 -0.803 0.541 1.050 0.736 RESID 80 (S): -0.660 0.267 -1.337 -3.979 -0.307 -0.491 RESID 81 (T): -1.486 0.300 -0.149 2.275 -1.841 -0.257 RESID 82 (A): -0.424 -0.093 0.678 -0.197 -0.663 -0.303 RESID 83 (L): -1.575 -0.161 -0.889 0.073 0.199 0.016 RESID 84 (V): -2.343 -0.153 0.157 1.315 0.211 -0.740 RESID 85 (A): -1.496 0.108 0.076 -0.627 -0.157 -0.349 RESID 86 (E): -0.395 0.105 0.514 -0.932 0.280 -0.188 RESID 87 (L): 0.967 -0.398 0.182 1.106 -0.101 -0.053 RESID 88 (R): 0.620 0.266 -0.608 -1.678 0.394 0.380 RESID 89 (S): 1.427 -0.021 -1.064 -0.214 -0.209 0.058 DATA CS_STAT_INFO N RMS: 4.945 ppm Count: 82 Average Difference: -0.070 +/- 4.975 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 90 Average Difference: -0.065 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.935 ppm Count: 87 Average Difference: 0.086 +/- 0.937 ppm DATA CS_STAT_INFO CA RMS: 1.169 ppm Count: 87 Average Difference: 0.008 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 0.972 ppm Count: 84 Average Difference: -0.208 +/- 0.955 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 82 Average Difference: -0.118 +/- 0.533 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.433 4.433 4.186 0.247 RESID 3 (M): C 176.329 176.329 176.873 -0.544 RESID 3 (M): CA 55.845 55.845 57.443 -1.598 RESID 3 (M): CB 32.364 32.364 32.971 -0.607 RESID 4 (S): N 116.189 116.189 114.365 1.824 RESID 4 (S): HA 4.405 4.405 4.334 0.071 RESID 4 (S): C 174.319 174.319 175.164 -0.845 RESID 4 (S): CA 58.848 58.848 57.075 1.773 RESID 4 (S): CB 63.741 63.741 62.000 1.741 RESID 4 (S): H 8.371 8.371 7.584 0.787 RESID 5 (D): N 121.631 121.631 124.263 -2.632 RESID 5 (D): HA 4.631 4.631 4.467 0.164 RESID 5 (D): C 176.127 176.127 177.494 -1.367 RESID 5 (D): CA 54.410 54.410 57.059 -2.649 RESID 5 (D): CB 41.073 41.073 40.633 0.440 RESID 5 (D): H 8.350 8.350 8.332 0.018 RESID 6 (L): N 122.230 122.230 119.590 2.640 RESID 6 (L): HA 4.325 4.325 4.159 0.166 RESID 6 (L): C 177.530 177.530 177.147 0.383 RESID 6 (L): CA 55.216 55.216 56.716 -1.500 RESID 6 (L): CB 41.936 41.936 41.573 0.363 RESID 6 (L): H 8.136 8.136 8.337 -0.201 RESID 7 (S): N 117.472 117.472 110.363 7.109 RESID 7 (S): HA 4.394 4.394 4.237 0.157 RESID 7 (S): C 174.615 174.615 174.913 -0.298 RESID 7 (S): CA 58.950 58.950 58.791 0.159 RESID 7 (S): CB 63.710 63.710 63.243 0.467 RESID 7 (S): H 8.407 8.407 7.579 0.828 RESID 8 (T): N 113.875 113.875 113.084 0.791 RESID 8 (T): HA 4.566 4.566 3.931 0.635 RESID 8 (T): C 173.995 173.995 173.175 0.820 RESID 8 (T): CA 61.772 61.772 64.085 -2.313 RESID 8 (T): CB 69.595 69.595 68.217 1.378 RESID 8 (T): H 7.920 7.920 8.559 -0.639 RESID 9 (A): N 126.484 126.484 122.539 3.945 RESID 9 (A): HA 4.537 4.537 4.126 0.411 RESID 9 (A): C 174.855 174.855 174.859 -0.004 RESID 9 (A): CA 50.848 50.848 51.683 -0.835 RESID 9 (A): CB 18.062 18.062 18.085 -0.023 RESID 9 (A): H 8.177 8.177 7.603 0.574 RESID 10 (P): HA 4.538 4.538 4.247 0.291 RESID 10 (P): C 176.362 176.362 176.248 0.114 RESID 10 (P): CA 62.879 62.879 63.127 -0.248 RESID 10 (P): CB 31.840 31.840 31.969 -0.129 RESID 11 (T): N 110.399 110.399 119.438 -9.039 RESID 11 (T): HA 4.399 4.399 4.628 -0.229 RESID 11 (T): C 175.097 175.097 175.646 -0.549 RESID 11 (T): CA 60.273 60.273 60.267 0.006 RESID 11 (T): CB 71.369 71.369 71.513 -0.144 RESID 11 (T): H 7.945 7.945 8.709 -0.764 RESID 12 (L): N 122.488 122.488 123.833 -1.345 RESID 12 (L): HA 3.922 3.922 3.884 0.038 RESID 12 (L): C 178.399 178.399 177.989 0.410 RESID 12 (L): CA 58.947 58.947 59.635 -0.688 RESID 12 (L): CB 42.006 42.006 41.498 0.508 RESID 12 (L): H 8.802 8.802 8.713 0.089 RESID 13 (D): N 115.249 115.249 117.418 -2.169 RESID 13 (D): HA 4.406 4.406 4.434 -0.028 RESID 13 (D): C 178.443 178.443 178.776 -0.333 RESID 13 (D): CA 57.507 57.507 57.747 -0.240 RESID 13 (D): CB 40.704 40.704 39.760 0.944 RESID 13 (D): H 8.316 8.316 8.603 -0.287 RESID 14 (S): N 115.362 115.362 117.103 -1.741 RESID 14 (S): HA 4.327 4.327 4.318 0.009 RESID 14 (S): C 177.578 177.578 176.574 1.004 RESID 14 (S): CA 61.326 61.326 61.128 0.198 RESID 14 (S): CB 62.795 62.795 62.956 -0.162 RESID 14 (S): H 7.997 7.997 8.030 -0.033 RESID 15 (L): N 125.243 125.243 124.500 0.743 RESID 15 (L): HA 4.354 4.354 4.443 -0.089 RESID 15 (L): C 178.061 178.061 178.833 -0.772 RESID 15 (L): CA 57.951 57.951 57.566 0.385 RESID 15 (L): CB 42.171 42.171 41.137 1.034 RESID 15 (L): H 8.351 8.351 8.663 -0.312 RESID 16 (R): N 119.501 119.501 119.915 -0.414 RESID 16 (R): HA 3.894 3.894 3.908 -0.014 RESID 16 (R): C 177.873 177.873 178.369 -0.496 RESID 16 (R): CA 61.062 61.062 59.571 1.491 RESID 16 (R): CB 30.629 30.629 30.022 0.607 RESID 16 (R): H 8.492 8.492 8.329 0.163 RESID 17 (V): N 116.369 116.369 116.016 0.353 RESID 17 (V): HA 3.625 3.625 3.821 -0.196 RESID 17 (V): C 177.909 177.909 177.591 0.318 RESID 17 (V): CA 66.311 66.311 65.239 1.072 RESID 17 (V): CB 32.004 32.004 30.735 1.270 RESID 17 (V): H 7.669 7.669 7.891 -0.222 RESID 18 (W): N 120.931 120.931 122.062 -1.131 RESID 18 (W): HA 4.105 4.105 4.274 -0.169 RESID 18 (W): C 179.322 179.322 177.735 1.587 RESID 18 (W): CA 62.090 62.090 59.888 2.202 RESID 18 (W): CB 29.281 29.281 28.555 0.726 RESID 18 (W): H 7.897 7.897 8.147 -0.250 RESID 19 (L): N 119.716 119.716 121.103 -1.387 RESID 19 (L): HA 3.792 3.792 2.357 1.435 RESID 19 (L): C 178.608 178.608 178.684 -0.076 RESID 19 (L): CA 58.306 58.306 57.330 0.976 RESID 19 (L): CB 43.542 43.542 41.481 2.061 RESID 19 (L): H 9.081 9.081 7.444 1.637 RESID 20 (V): N 120.030 120.030 119.220 0.810 RESID 20 (V): HA 3.255 3.255 3.505 -0.250 RESID 20 (V): C 177.019 177.019 177.239 -0.220 RESID 20 (V): CA 67.717 67.717 66.024 1.693 RESID 20 (V): CB 31.267 31.267 31.207 0.060 RESID 20 (V): H 8.352 8.352 7.518 0.834 RESID 21 (D): N 118.576 118.576 120.658 -2.082 RESID 21 (D): HA 4.194 4.194 4.295 -0.101 RESID 21 (D): C 179.001 179.001 177.965 1.036 RESID 21 (D): CA 57.423 57.423 57.503 -0.080 RESID 21 (D): CB 40.153 40.153 40.113 0.040 RESID 21 (D): H 7.483 7.483 8.523 -1.040 RESID 22 (C): N 121.824 121.824 118.911 2.913 RESID 22 (C): HA 3.764 3.764 4.058 -0.294 RESID 22 (C): C 178.089 178.089 176.953 1.136 RESID 22 (C): CA 61.882 61.882 62.953 -1.071 RESID 22 (C): CB 26.883 26.883 27.292 -0.409 RESID 22 (C): H 8.203 8.203 8.070 0.133 RESID 23 (V): N 120.075 120.075 120.010 0.065 RESID 23 (V): HA 3.355 3.355 3.480 -0.125 RESID 23 (V): C 177.280 177.280 177.661 -0.381 RESID 23 (V): CA 67.315 67.315 66.670 0.645 RESID 23 (V): CB 31.574 31.574 31.425 0.149 RESID 23 (V): H 8.716 8.716 7.605 1.111 RESID 24 (A): N 121.336 121.336 122.474 -1.138 RESID 24 (A): HA 3.617 3.617 3.825 -0.208 RESID 24 (A): C 180.241 180.241 179.474 0.767 RESID 24 (A): CA 56.165 56.165 55.371 0.794 RESID 24 (A): CB 17.269 17.269 18.017 -0.748 RESID 24 (A): H 8.720 8.720 8.392 0.328 RESID 25 (G): N 127.230 127.230 106.268 20.962 RESID 25 (G): C 176.751 176.751 175.583 1.168 RESID 25 (G): CA 46.725 46.725 46.556 0.169 RESID 25 (G): H 7.999 7.999 8.025 -0.026 RESID 26 (H): N 118.391 118.391 119.723 -1.332 RESID 26 (H): HA 4.320 4.320 4.292 0.028 RESID 26 (H): C 176.194 176.194 176.948 -0.754 RESID 26 (H): CA 59.195 59.195 58.487 0.708 RESID 26 (H): CB 29.148 29.148 29.704 -0.556 RESID 26 (H): H 7.777 7.777 7.845 -0.068 RESID 27 (L): N 115.175 115.175 116.999 -1.824 RESID 27 (L): HA 4.050 4.050 3.850 0.200 RESID 27 (L): C 176.896 176.896 178.005 -1.109 RESID 27 (L): CA 54.956 54.956 55.755 -0.799 RESID 27 (L): CB 42.363 42.363 43.119 -0.756 RESID 27 (L): H 7.955 7.955 8.242 -0.287 RESID 28 (G): N 109.489 109.489 106.420 3.069 RESID 28 (G): C 174.510 174.510 174.739 -0.229 RESID 28 (G): CA 46.760 46.760 45.361 1.399 RESID 28 (G): H 7.768 7.768 8.225 -0.457 RESID 29 (L): N 118.747 118.747 119.954 -1.207 RESID 29 (L): HA 4.595 4.595 4.284 0.311 RESID 29 (L): C 175.604 175.604 176.411 -0.807 RESID 29 (L): CA 52.510 52.510 54.574 -2.063 RESID 29 (L): CB 45.600 45.600 42.410 3.190 RESID 29 (L): H 7.883 7.883 7.466 0.417 RESID 30 (D): N 119.300 119.300 119.589 -0.289 RESID 30 (D): HA 4.483 4.483 4.638 -0.155 RESID 30 (D): C 178.020 178.020 177.042 0.978 RESID 30 (D): CA 53.754 53.754 54.424 -0.670 RESID 30 (D): CB 41.508 41.508 42.206 -0.698 RESID 30 (D): H 8.339 8.339 8.455 -0.116 RESID 31 (A): N 107.440 107.440 128.536 -21.096 RESID 31 (A): HA 3.628 3.628 3.991 -0.363 RESID 31 (A): C 178.446 178.446 178.956 -0.510 RESID 31 (A): CA 55.454 55.454 54.991 0.463 RESID 31 (A): CB 18.717 18.717 18.786 -0.069 RESID 31 (A): H 9.073 9.073 8.706 0.367 RESID 32 (A): N 117.027 117.027 119.910 -2.883 RESID 32 (A): HA 4.124 4.124 4.227 -0.103 RESID 32 (A): C 178.812 178.812 177.575 1.237 RESID 32 (A): CA 53.841 53.841 54.417 -0.576 RESID 32 (A): CB 18.597 18.597 18.368 0.229 RESID 32 (A): H 8.371 8.371 8.530 -0.159 RESID 33 (T): N 107.351 107.351 108.958 -1.607 RESID 33 (T): HA 4.314 4.314 4.623 -0.309 RESID 33 (T): C 174.256 174.256 174.469 -0.213 RESID 33 (T): CA 61.934 61.934 61.034 0.900 RESID 33 (T): CB 69.812 69.812 69.525 0.286 RESID 33 (T): H 7.870 7.870 7.466 0.404 RESID 34 (I): N 122.110 122.110 122.661 -0.551 RESID 34 (I): HA 3.641 3.641 3.969 -0.328 RESID 34 (I): C 174.236 174.236 175.537 -1.301 RESID 34 (I): CA 60.686 60.686 62.239 -1.553 RESID 34 (I): CB 36.987 36.987 38.324 -1.337 RESID 34 (I): H 7.006 7.006 7.557 -0.551 RESID 35 (A): N 107.070 107.070 115.735 -8.665 RESID 35 (A): HA 4.763 4.763 4.375 0.388 RESID 35 (A): C 179.475 179.475 178.938 0.537 RESID 35 (A): CA 50.806 50.806 52.646 -1.840 RESID 35 (A): CB 20.294 20.294 18.825 1.469 RESID 35 (A): H 8.445 8.445 8.198 0.247 RESID 36 (T): N 112.131 112.131 114.118 -1.987 RESID 36 (T): HA 4.124 4.124 3.804 0.320 RESID 36 (T): C 173.072 173.072 175.253 -2.181 RESID 36 (T): CA 64.129 64.129 65.943 -1.814 RESID 36 (T): CB 67.363 67.363 68.651 -1.288 RESID 36 (T): H 9.005 9.005 8.351 0.654 RESID 37 (D): N 116.976 116.976 118.437 -1.461 RESID 37 (D): HA 4.752 4.752 4.698 0.054 RESID 37 (D): C 175.440 175.440 175.884 -0.444 RESID 37 (D): CA 52.265 52.265 53.854 -1.589 RESID 37 (D): CB 40.676 40.676 41.365 -0.689 RESID 37 (D): H 8.599 8.599 8.507 0.092 RESID 38 (L): N 120.576 120.576 121.073 -0.497 RESID 38 (L): HA 4.966 4.966 4.780 0.186 RESID 38 (L): C 174.342 174.342 175.101 -0.759 RESID 38 (L): CA 51.765 51.765 51.866 -0.101 RESID 38 (L): CB 43.470 43.470 43.028 0.442 RESID 38 (L): H 6.888 6.888 7.782 -0.894 RESID 39 (P): HA 4.326 4.326 4.669 -0.343 RESID 39 (P): C 179.463 179.463 178.082 1.381 RESID 39 (P): CA 62.686 62.686 62.066 0.620 RESID 39 (P): CB 32.013 32.013 32.361 -0.348 RESID 40 (L): N 124.956 124.956 115.931 9.025 RESID 40 (L): HA 4.293 4.293 3.694 0.599 RESID 40 (L): C 179.437 179.437 178.041 1.396 RESID 40 (L): CA 57.933 57.933 57.673 0.260 RESID 40 (L): CB 42.555 42.555 40.212 2.343 RESID 40 (L): H 9.138 9.138 7.930 1.208 RESID 41 (T): N 110.392 110.392 116.462 -6.070 RESID 41 (T): HA 4.291 4.291 3.928 0.363 RESID 41 (T): C 178.361 178.361 176.775 1.586 RESID 41 (T): CA 64.361 64.361 66.626 -2.265 RESID 41 (T): CB 68.141 68.141 67.698 0.443 RESID 41 (T): H 8.111 8.111 8.293 -0.182 RESID 42 (S): N 119.740 119.740 117.671 2.069 RESID 42 (S): HA 4.271 4.271 4.065 0.206 RESID 42 (S): C 174.329 174.329 176.366 -2.037 RESID 42 (S): CA 61.374 61.374 61.155 0.219 RESID 42 (S): CB 62.709 62.709 62.850 -0.141 RESID 42 (S): H 8.185 8.185 7.614 0.571 RESID 43 (Y): N 118.040 118.040 118.798 -0.758 RESID 43 (Y): HA 4.684 4.684 4.342 0.342 RESID 43 (Y): C 175.130 175.130 176.700 -1.570 RESID 43 (Y): CA 57.491 57.491 57.074 0.417 RESID 43 (Y): CB 39.154 39.154 37.995 1.159 RESID 43 (Y): H 7.306 7.306 7.262 0.044 RESID 44 (G): N 128.440 128.440 107.719 20.721 RESID 44 (G): C 174.473 174.473 174.445 0.028 RESID 44 (G): CA 44.749 44.749 45.727 -0.978 RESID 44 (G): H 7.581 7.581 8.298 -0.717 RESID 45 (L): N 119.632 119.632 117.307 2.325 RESID 45 (L): HA 4.062 4.062 4.265 -0.203 RESID 45 (L): C 174.242 174.242 176.576 -2.334 RESID 45 (L): CA 56.991 56.991 54.979 2.012 RESID 45 (L): CB 42.355 42.355 42.413 -0.058 RESID 45 (L): H 7.186 7.186 7.420 -0.234 RESID 46 (D): N 125.972 125.972 122.828 3.144 RESID 46 (D): HA 4.948 4.948 4.703 0.245 RESID 46 (D): C 176.681 176.681 177.378 -0.697 RESID 46 (D): CA 52.602 52.602 53.983 -1.381 RESID 46 (D): CB 42.627 42.627 42.160 0.467 RESID 46 (D): H 7.639 7.639 8.308 -0.669 RESID 47 (S): N 114.070 114.070 114.836 -0.766 RESID 47 (S): HA 4.258 4.258 4.475 -0.217 RESID 47 (S): C 175.752 175.752 176.345 -0.593 RESID 47 (S): CA 62.092 62.092 61.584 0.508 RESID 47 (S): CB 62.795 62.795 63.520 -0.725 RESID 47 (S): H 8.689 8.689 8.594 0.095 RESID 48 (V): N 122.568 122.568 117.115 5.453 RESID 48 (V): HA 3.718 3.718 3.926 -0.208 RESID 48 (V): C 179.567 179.567 177.113 2.454 RESID 48 (V): CA 66.184 66.184 65.112 1.072 RESID 48 (V): CB 31.441 31.441 31.500 -0.059 RESID 48 (V): H 7.601 7.601 7.994 -0.393 RESID 49 (Y): N 120.689 120.689 121.138 -0.449 RESID 49 (Y): HA 4.449 4.449 4.136 0.313 RESID 49 (Y): C 178.575 178.575 177.213 1.362 RESID 49 (Y): CA 60.553 60.553 61.846 -1.294 RESID 49 (Y): CB 38.878 38.878 37.818 1.060 RESID 49 (Y): H 8.656 8.656 7.475 1.181 RESID 50 (A): N 120.368 120.368 121.653 -1.285 RESID 50 (A): HA 3.755 3.755 3.933 -0.178 RESID 50 (A): C 178.950 178.950 179.598 -0.648 RESID 50 (A): CA 55.923 55.923 54.898 1.025 RESID 50 (A): CB 18.301 18.301 17.613 0.688 RESID 50 (A): H 8.610 8.610 8.005 0.605 RESID 51 (L): N 117.217 117.217 119.421 -2.204 RESID 51 (L): HA 4.087 4.087 3.880 0.207 RESID 51 (L): C 179.836 179.836 178.757 1.079 RESID 51 (L): CA 57.982 57.982 58.107 -0.125 RESID 51 (L): CB 41.649 41.649 41.895 -0.246 RESID 51 (L): H 7.777 7.777 7.592 0.185 RESID 52 (S): N 116.010 116.010 114.021 1.989 RESID 52 (S): HA 4.322 4.322 4.077 0.245 RESID 52 (S): C 177.047 177.047 176.761 0.286 RESID 52 (S): CA 61.819 61.819 61.510 0.309 RESID 52 (S): CB 62.775 62.775 62.948 -0.173 RESID 52 (S): H 7.698 7.698 7.444 0.254 RESID 53 (I): N 122.233 122.233 121.799 0.434 RESID 53 (I): HA 3.568 3.568 3.533 0.035 RESID 53 (I): C 177.401 177.401 177.527 -0.126 RESID 53 (I): CA 64.772 64.772 64.228 0.544 RESID 53 (I): CB 37.757 37.757 36.597 1.160 RESID 53 (I): H 8.123 8.123 8.604 -0.481 RESID 54 (A): N 121.615 121.615 121.976 -0.361 RESID 54 (A): HA 3.903 3.903 3.873 0.030 RESID 54 (A): C 178.862 178.862 179.486 -0.624 RESID 54 (A): CA 55.935 55.935 55.293 0.642 RESID 54 (A): CB 17.757 17.757 17.769 -0.012 RESID 54 (A): H 8.237 8.237 8.560 -0.323 RESID 55 (A): N 118.798 118.798 120.599 -1.801 RESID 55 (A): HA 4.294 4.294 4.046 0.248 RESID 55 (A): C 180.737 180.737 179.871 0.866 RESID 55 (A): CA 54.997 54.997 54.472 0.525 RESID 55 (A): CB 18.034 18.034 18.354 -0.320 RESID 55 (A): H 7.852 7.852 7.622 0.230 RESID 56 (E): N 119.441 119.441 119.275 0.166 RESID 56 (E): HA 4.307 4.307 4.063 0.244 RESID 56 (E): C 180.105 180.105 179.208 0.897 RESID 56 (E): CA 59.537 59.537 58.909 0.628 RESID 56 (E): CB 29.437 29.437 29.357 0.080 RESID 56 (E): H 7.884 7.884 7.836 0.048 RESID 57 (L): N 121.936 121.936 118.782 3.154 RESID 57 (L): HA 3.921 3.921 4.111 -0.190 RESID 57 (L): C 178.628 178.628 179.751 -1.123 RESID 57 (L): CA 58.266 58.266 58.545 -0.279 RESID 57 (L): CB 42.326 42.326 41.902 0.424 RESID 57 (L): H 8.620 8.620 8.624 -0.004 RESID 58 (E): N 119.453 119.453 118.983 0.470 RESID 58 (E): HA 4.021 4.021 3.994 0.027 RESID 58 (E): C 179.471 179.471 179.100 0.371 RESID 58 (E): CA 59.998 59.998 59.105 0.893 RESID 58 (E): CB 29.703 29.703 28.811 0.892 RESID 58 (E): H 8.481 8.481 8.259 0.222 RESID 59 (D): N 117.533 117.533 119.450 -1.917 RESID 59 (D): HA 4.475 4.475 4.492 -0.017 RESID 59 (D): C 177.832 177.832 178.435 -0.603 RESID 59 (D): CA 56.730 56.730 56.667 0.063 RESID 59 (D): CB 41.579 41.579 40.547 1.032 RESID 59 (D): H 7.768 7.768 8.103 -0.335 RESID 60 (H): N 116.220 116.220 117.378 -1.158 RESID 60 (H): HA 4.407 4.407 4.412 -0.005 RESID 60 (H): C 175.797 175.797 176.208 -0.411 RESID 60 (H): CA 58.155 58.155 58.085 0.070 RESID 60 (H): CB 29.910 29.910 30.167 -0.257 RESID 60 (H): H 8.276 8.276 7.723 0.553 RESID 61 (L): N 115.186 115.186 117.880 -2.694 RESID 61 (L): HA 4.182 4.182 4.254 -0.072 RESID 61 (L): C 175.794 175.794 175.803 -0.009 RESID 61 (L): CA 54.363 54.363 53.872 0.491 RESID 61 (L): CB 43.226 43.226 40.881 2.345 RESID 61 (L): H 8.210 8.210 7.369 0.841 RESID 62 (D): N 119.028 119.028 118.877 0.151 RESID 62 (D): HA 4.429 4.429 4.309 0.120 RESID 62 (D): C 174.610 174.610 175.103 -0.493 RESID 62 (D): CA 54.914 54.914 55.642 -0.728 RESID 62 (D): CB 39.379 39.379 39.435 -0.056 RESID 62 (D): H 8.019 8.019 7.592 0.427 RESID 63 (V): N 110.967 110.967 113.483 -2.516 RESID 63 (V): HA 4.526 4.526 4.447 0.079 RESID 63 (V): C 174.227 174.227 173.993 0.234 RESID 63 (V): CA 59.196 59.196 59.297 -0.101 RESID 63 (V): CB 35.518 35.518 35.794 -0.276 RESID 63 (V): H 7.394 7.394 7.698 -0.304 RESID 64 (S): N 116.252 116.252 117.236 -0.984 RESID 64 (S): HA 4.648 4.648 4.700 -0.052 RESID 64 (S): C 174.091 174.091 174.140 -0.049 RESID 64 (S): CA 57.416 57.416 57.322 0.094 RESID 64 (S): CB 63.835 63.835 63.595 0.240 RESID 64 (S): H 8.214 8.214 8.288 -0.074 RESID 65 (L): N 125.917 125.917 126.243 -0.326 RESID 65 (L): HA 4.548 4.548 4.558 -0.010 RESID 65 (L): C 175.819 175.819 176.500 -0.681 RESID 65 (L): CA 53.530 53.530 54.240 -0.710 RESID 65 (L): CB 44.310 44.310 43.584 0.726 RESID 65 (L): H 9.101 9.101 8.402 0.699 RESID 66 (D): N 124.439 124.439 121.780 2.659 RESID 66 (D): HA 4.812 4.812 4.979 -0.167 RESID 66 (D): C 175.761 175.761 175.346 0.415 RESID 66 (D): CA 51.788 51.788 51.348 0.440 RESID 66 (D): CB 42.170 42.170 42.379 -0.209 RESID 66 (D): H 8.514 8.514 8.209 0.305 RESID 67 (P): HA 4.215 4.215 4.299 -0.084 RESID 67 (P): C 177.725 177.725 178.130 -0.405 RESID 67 (P): CA 64.891 64.891 65.880 -0.989 RESID 67 (P): CB 32.124 32.124 32.027 0.097 RESID 68 (T): N 110.689 110.689 108.930 1.759 RESID 68 (T): HA 4.340 4.340 4.239 0.101 RESID 68 (T): C 175.675 175.675 176.006 -0.331 RESID 68 (T): CA 64.362 64.362 65.077 -0.715 RESID 68 (T): CB 69.016 69.016 68.355 0.661 RESID 68 (T): H 8.459 8.459 8.356 0.103 RESID 69 (L): N 122.728 122.728 120.593 2.135 RESID 69 (L): HA 4.211 4.211 4.069 0.142 RESID 69 (L): C 178.891 178.891 178.379 0.512 RESID 69 (L): CA 58.293 58.293 56.960 1.333 RESID 69 (L): CB 42.727 42.727 41.918 0.809 RESID 69 (L): H 7.808 7.808 7.441 0.367 RESID 70 (I): N 115.781 115.781 119.348 -3.567 RESID 70 (I): HA 3.728 3.728 3.538 0.190 RESID 70 (I): C 175.998 175.998 176.779 -0.781 RESID 70 (I): CA 63.215 63.215 65.569 -2.354 RESID 70 (I): CB 37.580 37.580 37.779 -0.199 RESID 70 (I): H 7.651 7.651 8.141 -0.490 RESID 71 (W): N 118.548 118.548 114.453 4.095 RESID 71 (W): HA 4.501 4.501 4.444 0.057 RESID 71 (W): C 177.869 177.869 177.168 0.701 RESID 71 (W): CA 57.874 57.874 57.552 0.322 RESID 71 (W): CB 29.419 29.419 29.343 0.076 RESID 71 (W): H 7.207 7.207 7.427 -0.220 RESID 72 (D): N 116.858 116.858 118.140 -1.282 RESID 72 (D): HA 4.465 4.465 4.670 -0.205 RESID 72 (D): C 176.148 176.148 176.826 -0.678 RESID 72 (D): CA 55.103 55.103 55.231 -0.128 RESID 72 (D): CB 40.701 40.701 41.765 -1.064 RESID 72 (D): H 8.070 8.070 7.994 0.076 RESID 73 (H): N 116.676 116.676 116.992 -0.316 RESID 73 (H): HA 4.967 4.967 5.050 -0.083 RESID 73 (H): C 171.662 171.662 173.793 -2.131 RESID 73 (H): CA 53.085 53.085 51.936 1.149 RESID 73 (H): CB 28.462 28.462 29.087 -0.625 RESID 73 (H): H 7.550 7.550 7.722 -0.172 RESID 74 (P): HA 4.744 4.744 4.383 0.361 RESID 74 (P): C 176.973 176.973 176.685 0.288 RESID 74 (P): CA 65.121 65.121 63.764 1.357 RESID 74 (P): CB 31.743 31.743 32.551 -0.808 RESID 75 (T): N 109.710 109.710 107.547 2.163 RESID 75 (T): HA 4.799 4.799 4.754 0.045 RESID 75 (T): C 174.104 174.104 174.965 -0.861 RESID 75 (T): CA 58.430 58.430 58.983 -0.553 RESID 75 (T): CB 71.148 71.148 72.309 -1.161 RESID 75 (T): H 7.495 7.495 7.268 0.227 RESID 76 (I): N 123.173 123.173 121.620 1.553 RESID 76 (I): HA 3.722 3.722 3.728 -0.006 RESID 76 (I): C 179.258 179.258 177.457 1.801 RESID 76 (I): CA 65.894 65.894 65.705 0.189 RESID 76 (I): CB 37.014 37.014 37.712 -0.698 RESID 76 (I): H 9.386 9.386 8.420 0.966 RESID 77 (D): N 123.849 123.849 120.241 3.608 RESID 77 (D): HA 4.338 4.338 4.267 0.071 RESID 77 (D): C 178.211 178.211 177.382 0.829 RESID 77 (D): CA 58.388 58.388 57.368 1.020 RESID 77 (D): CB 40.090 40.090 40.511 -0.421 RESID 77 (D): H 9.561 9.561 8.145 1.417 RESID 78 (A): N 123.718 123.718 121.512 2.206 RESID 78 (A): HA 4.183 4.183 4.077 0.106 RESID 78 (A): C 180.705 180.705 179.875 0.830 RESID 78 (A): CA 54.837 54.837 54.855 -0.018 RESID 78 (A): CB 18.918 18.918 18.555 0.363 RESID 78 (A): H 8.441 8.441 7.377 1.064 RESID 79 (L): N 121.699 121.699 119.863 1.836 RESID 79 (L): HA 3.955 3.955 4.088 -0.133 RESID 79 (L): C 178.243 178.243 178.856 -0.613 RESID 79 (L): CA 58.153 58.153 57.427 0.726 RESID 79 (L): CB 41.845 41.845 41.092 0.753 RESID 79 (L): H 8.961 8.961 8.254 0.707 RESID 80 (S): N 113.533 113.533 114.971 -1.438 RESID 80 (S): HA 4.477 4.477 4.250 0.227 RESID 80 (S): C 175.479 175.479 177.057 -1.578 RESID 80 (S): CA 58.342 58.342 61.985 -3.643 RESID 80 (S): CB 62.825 62.825 62.127 0.698 RESID 80 (S): H 8.573 8.573 8.983 -0.410 RESID 81 (T): N 117.244 117.244 119.460 -2.216 RESID 81 (T): HA 4.202 4.202 3.938 0.264 RESID 81 (T): C 176.420 176.420 176.538 -0.118 RESID 81 (T): CA 68.943 68.943 66.742 2.201 RESID 81 (T): CB 66.779 66.779 68.487 -1.708 RESID 81 (T): H 7.717 7.717 7.876 -0.159 RESID 82 (A): N 123.805 123.805 124.147 -0.342 RESID 82 (A): HA 4.046 4.046 4.129 -0.083 RESID 82 (A): C 180.264 180.264 179.564 0.700 RESID 82 (A): CA 54.738 54.738 54.904 -0.166 RESID 82 (A): CB 17.419 17.419 18.050 -0.631 RESID 82 (A): H 7.807 7.807 7.881 -0.074 RESID 83 (L): N 118.447 118.447 120.165 -1.718 RESID 83 (L): HA 3.924 3.924 4.044 -0.120 RESID 83 (L): C 178.602 178.602 179.357 -0.755 RESID 83 (L): CA 57.688 57.688 57.601 0.087 RESID 83 (L): CB 42.501 42.501 42.231 0.270 RESID 83 (L): H 8.296 8.296 8.294 0.002 RESID 84 (V): N 117.009 117.009 118.572 -1.563 RESID 84 (V): HA 3.605 3.605 3.574 0.031 RESID 84 (V): C 177.903 177.903 177.443 0.460 RESID 84 (V): CA 66.418 66.418 65.348 1.070 RESID 84 (V): CB 31.357 31.357 31.786 -0.429 RESID 84 (V): H 7.891 7.891 8.698 -0.807 RESID 85 (A): N 120.913 120.913 122.112 -1.199 RESID 85 (A): HA 4.170 4.170 4.050 0.120 RESID 85 (A): C 179.937 179.937 179.838 0.099 RESID 85 (A): CA 54.618 54.618 55.185 -0.567 RESID 85 (A): CB 18.111 18.111 18.031 0.080 RESID 85 (A): H 7.479 7.479 7.829 -0.350 RESID 86 (E): N 116.850 116.850 117.826 -0.976 RESID 86 (E): HA 4.182 4.182 4.142 0.040 RESID 86 (E): C 178.085 178.085 177.501 0.584 RESID 86 (E): CA 57.388 57.388 58.426 -1.038 RESID 86 (E): CB 29.520 29.520 29.357 0.163 RESID 86 (E): H 7.705 7.705 7.821 -0.116 RESID 87 (L): N 119.107 119.107 117.359 1.748 RESID 87 (L): HA 4.188 4.188 4.369 -0.181 RESID 87 (L): C 177.554 177.554 176.747 0.807 RESID 87 (L): CA 56.027 56.027 54.904 1.123 RESID 87 (L): CB 42.003 42.003 43.399 -1.396 RESID 87 (L): H 7.832 7.832 7.757 0.075 RESID 88 (R): N 119.046 119.046 120.047 -1.001 RESID 88 (R): HA 4.336 4.336 4.264 0.072 RESID 88 (R): C 176.360 176.360 175.365 0.995 RESID 88 (R): CA 56.529 56.529 57.154 -0.625 RESID 88 (R): CB 30.599 30.599 30.697 -0.098 RESID 88 (R): H 7.922 7.922 7.489 0.433 RESID 89 (S): N 116.398 116.398 114.524 1.874 RESID 89 (S): HA 4.441 4.441 4.535 -0.094 RESID 89 (S): C 173.377 173.377 173.655 -0.278 RESID 89 (S): CA 58.396 58.396 57.976 0.420 RESID 89 (S): CB 64.055 64.055 63.385 0.670 RESID 89 (S): H 8.051 8.051 8.113 -0.062 N HA C CA CB H RESID 4 (S): 1.824 0.071 -0.845 1.773 1.741 0.787 RESID 5 (D): -2.632 0.164 -1.367 -2.649 0.440 0.018 RESID 6 (L): 2.640 0.166 0.383 -1.500 0.363 -0.201 RESID 7 (S): 7.109 0.157 -0.298 0.159 0.467 0.828 RESID 8 (T): 0.791 0.635 0.820 -2.313 1.378 -0.639 RESID 9 (A): 3.945 0.411 -0.004 -0.835 -0.023 0.574 RESID 10 (P): ----- 0.291 0.114 -0.248 -0.129 ----- RESID 11 (T): -9.039 -0.229 -0.549 0.006 -0.144 -0.764 RESID 12 (L): -1.345 0.038 0.410 -0.688 0.508 0.089 RESID 13 (D): -2.169 -0.028 -0.333 -0.240 0.944 -0.287 RESID 14 (S): -1.741 0.009 1.004 0.198 -0.162 -0.033 RESID 15 (L): 0.743 -0.089 -0.772 0.385 1.034 -0.312 RESID 16 (R): -0.414 -0.014 -0.496 1.491 0.607 0.163 RESID 17 (V): 0.353 -0.196 0.318 1.072 1.270 -0.222 RESID 18 (W): -1.131 -0.169 1.587 2.202 0.726 -0.250 RESID 19 (L): -1.387 1.435 -0.076 0.976 2.061 1.637 RESID 20 (V): 0.810 -0.250 -0.220 1.693 0.060 0.834 RESID 21 (D): -2.082 -0.101 1.036 -0.080 0.040 -1.040 RESID 22 (C): 2.913 -0.294 1.136 -1.071 -0.409 0.133 RESID 23 (V): 0.065 -0.125 -0.381 0.645 0.149 1.111 RESID 24 (A): -1.138 -0.208 0.767 0.794 -0.748 0.328 RESID 25 (G): 20.962 ----- 1.168 0.169 ----- -0.026 RESID 26 (H): -1.332 0.028 -0.754 0.708 -0.556 -0.068 RESID 27 (L): -1.824 0.200 -1.109 -0.799 -0.756 -0.287 RESID 28 (G): 3.069 ----- -0.229 1.399 ----- -0.457 RESID 29 (L): -1.207 0.311 -0.807 -2.063 3.190 0.417 RESID 30 (D): -0.289 -0.155 0.978 -0.670 -0.698 -0.116 RESID 31 (A): -21.096 -0.363 -0.510 0.463 -0.069 0.367 RESID 32 (A): -2.883 -0.103 1.237 -0.576 0.229 -0.159 RESID 33 (T): -1.607 -0.309 -0.213 0.900 0.286 0.404 RESID 34 (I): -0.551 -0.328 -1.301 -1.553 -1.337 -0.551 RESID 35 (A): -8.665 0.388 0.537 -1.840 1.469 0.247 RESID 36 (T): -1.987 0.320 -2.181 -1.814 -1.288 0.654 RESID 37 (D): -1.461 0.054 -0.444 -1.589 -0.689 0.092 RESID 38 (L): -0.497 0.186 -0.759 -0.101 0.442 -0.894 RESID 39 (P): ----- -0.343 1.381 0.620 -0.348 ----- RESID 40 (L): 9.025 0.599 1.396 0.260 2.343 1.208 RESID 41 (T): -6.070 0.363 1.586 -2.265 0.443 -0.182 RESID 42 (S): 2.069 0.206 -2.037 0.219 -0.141 0.571 RESID 43 (Y): -0.758 0.342 -1.570 0.417 1.159 0.044 RESID 44 (G): 20.721 ----- 0.028 -0.978 ----- -0.717 RESID 45 (L): 2.325 -0.203 -2.334 2.012 -0.058 -0.234 RESID 46 (D): 3.144 0.245 -0.697 -1.381 0.467 -0.669 RESID 47 (S): -0.766 -0.217 -0.593 0.508 -0.725 0.095 RESID 48 (V): 5.453 -0.208 2.454 1.072 -0.059 -0.393 RESID 49 (Y): -0.449 0.313 1.362 -1.294 1.060 1.181 RESID 50 (A): -1.285 -0.178 -0.648 1.025 0.688 0.605 RESID 51 (L): -2.204 0.207 1.079 -0.125 -0.246 0.185 RESID 52 (S): 1.989 0.245 0.286 0.309 -0.173 0.254 RESID 53 (I): 0.434 0.035 -0.126 0.544 1.160 -0.481 RESID 54 (A): -0.361 0.030 -0.624 0.642 -0.012 -0.323 RESID 55 (A): -1.801 0.248 0.866 0.525 -0.320 0.230 RESID 56 (E): 0.166 0.244 0.897 0.628 0.080 0.048 RESID 57 (L): 3.154 -0.190 -1.123 -0.279 0.424 -0.004 RESID 58 (E): 0.470 0.027 0.371 0.893 0.892 0.222 RESID 59 (D): -1.917 -0.017 -0.603 0.063 1.032 -0.335 RESID 60 (H): -1.158 -0.005 -0.411 0.070 -0.257 0.553 RESID 61 (L): -2.694 -0.072 -0.009 0.491 2.345 0.841 RESID 62 (D): 0.151 0.120 -0.493 -0.728 -0.056 0.427 RESID 63 (V): -2.516 0.079 0.234 -0.101 -0.276 -0.304 RESID 64 (S): -0.984 -0.052 -0.049 0.094 0.240 -0.074 RESID 65 (L): -0.326 -0.010 -0.681 -0.710 0.726 0.699 RESID 66 (D): 2.659 -0.167 0.415 0.440 -0.209 0.305 RESID 67 (P): ----- -0.084 -0.405 -0.989 0.097 ----- RESID 68 (T): 1.759 0.101 -0.331 -0.715 0.661 0.103 RESID 69 (L): 2.135 0.142 0.512 1.333 0.809 0.367 RESID 70 (I): -3.567 0.190 -0.781 -2.354 -0.199 -0.490 RESID 71 (W): 4.095 0.057 0.701 0.322 0.076 -0.220 RESID 72 (D): -1.282 -0.205 -0.678 -0.128 -1.064 0.076 RESID 73 (H): -0.316 -0.083 -2.131 1.149 -0.625 -0.172 RESID 74 (P): ----- 0.361 0.288 1.357 -0.808 ----- RESID 75 (T): 2.163 0.045 -0.861 -0.553 -1.161 0.227 RESID 76 (I): 1.553 -0.006 1.801 0.189 -0.698 0.966 RESID 77 (D): 3.608 0.071 0.829 1.020 -0.421 1.417 RESID 78 (A): 2.206 0.106 0.830 -0.018 0.363 1.064 RESID 79 (L): 1.836 -0.133 -0.613 0.726 0.753 0.707 RESID 80 (S): -1.438 0.227 -1.578 -3.643 0.698 -0.410 RESID 81 (T): -2.216 0.264 -0.118 2.201 -1.708 -0.159 RESID 82 (A): -0.342 -0.083 0.700 -0.166 -0.631 -0.074 RESID 83 (L): -1.718 -0.120 -0.755 0.087 0.270 0.002 RESID 84 (V): -1.563 0.031 0.460 1.070 -0.429 -0.807 RESID 85 (A): -1.199 0.120 0.099 -0.567 0.080 -0.350 RESID 86 (E): -0.976 0.040 0.584 -1.038 0.163 -0.116 RESID 87 (L): 1.748 -0.181 0.807 1.123 -1.396 0.075 RESID 88 (R): -1.001 0.072 0.995 -0.625 -0.098 0.433 RESID 89 (S): 1.874 -0.094 -0.278 0.420 0.670 -0.062 DATA CS_STAT_INFO N RMS: 4.847 ppm Count: 82 Average Difference: -0.178 +/- 4.873 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 90 Average Difference: -0.076 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.948 ppm Count: 87 Average Difference: 0.026 +/- 0.953 ppm DATA CS_STAT_INFO CA RMS: 1.145 ppm Count: 87 Average Difference: 0.046 +/- 1.151 ppm DATA CS_STAT_INFO CB RMS: 0.883 ppm Count: 84 Average Difference: -0.183 +/- 0.869 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 82 Average Difference: -0.106 +/- 0.543 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.433 4.433 4.867 -0.434 RESID 3 (M): C 176.329 176.329 174.906 1.423 RESID 3 (M): CA 55.845 55.845 55.154 0.692 RESID 3 (M): CB 32.364 32.364 33.839 -1.474 RESID 4 (S): N 116.189 116.189 119.051 -2.862 RESID 4 (S): HA 4.405 4.405 4.741 -0.336 RESID 4 (S): C 174.319 174.319 173.966 0.353 RESID 4 (S): CA 58.848 58.848 58.038 0.810 RESID 4 (S): CB 63.741 63.741 64.713 -0.972 RESID 4 (S): H 8.371 8.371 8.249 0.122 RESID 5 (D): N 121.631 121.631 121.983 -0.352 RESID 5 (D): HA 4.631 4.631 4.751 -0.120 RESID 5 (D): C 176.127 176.127 175.935 0.192 RESID 5 (D): CA 54.410 54.410 53.977 0.433 RESID 5 (D): CB 41.073 41.073 40.319 0.754 RESID 5 (D): H 8.350 8.350 8.585 -0.235 RESID 6 (L): N 122.230 122.230 118.428 3.802 RESID 6 (L): HA 4.325 4.325 3.961 0.364 RESID 6 (L): C 177.530 177.530 175.436 2.094 RESID 6 (L): CA 55.216 55.216 56.106 -0.890 RESID 6 (L): CB 41.936 41.936 42.293 -0.357 RESID 6 (L): H 8.136 8.136 7.397 0.739 RESID 7 (S): N 117.472 117.472 112.499 4.973 RESID 7 (S): HA 4.394 4.394 4.401 -0.007 RESID 7 (S): C 174.615 174.615 173.475 1.140 RESID 7 (S): CA 58.950 58.950 57.903 1.048 RESID 7 (S): CB 63.710 63.710 63.875 -0.165 RESID 7 (S): H 8.407 8.407 8.126 0.281 RESID 8 (T): N 113.875 113.875 112.200 1.675 RESID 8 (T): HA 4.566 4.566 4.088 0.478 RESID 8 (T): C 173.995 173.995 173.220 0.775 RESID 8 (T): CA 61.772 61.772 62.892 -1.120 RESID 8 (T): CB 69.595 69.595 68.499 1.096 RESID 8 (T): H 7.920 7.920 8.145 -0.225 RESID 9 (A): N 126.484 126.484 122.288 4.196 RESID 9 (A): HA 4.537 4.537 4.326 0.211 RESID 9 (A): C 174.855 174.855 174.393 0.462 RESID 9 (A): CA 50.848 50.848 51.311 -0.463 RESID 9 (A): CB 18.062 18.062 18.717 -0.655 RESID 9 (A): H 8.177 8.177 7.505 0.672 RESID 10 (P): HA 4.538 4.538 4.382 0.156 RESID 10 (P): C 176.362 176.362 175.883 0.479 RESID 10 (P): CA 62.879 62.879 62.831 0.048 RESID 10 (P): CB 31.840 31.840 32.267 -0.427 RESID 11 (T): N 110.399 110.399 117.231 -6.832 RESID 11 (T): HA 4.399 4.399 4.546 -0.147 RESID 11 (T): C 175.097 175.097 175.752 -0.655 RESID 11 (T): CA 60.273 60.273 60.694 -0.421 RESID 11 (T): CB 71.369 71.369 71.270 0.099 RESID 11 (T): H 7.945 7.945 8.251 -0.306 RESID 12 (L): N 122.488 122.488 123.998 -1.510 RESID 12 (L): HA 3.922 3.922 3.914 0.008 RESID 12 (L): C 178.399 178.399 178.119 0.280 RESID 12 (L): CA 58.947 58.947 59.133 -0.186 RESID 12 (L): CB 42.006 42.006 41.361 0.645 RESID 12 (L): H 8.802 8.802 8.892 -0.090 RESID 13 (D): N 115.249 115.249 117.120 -1.871 RESID 13 (D): HA 4.406 4.406 4.464 -0.058 RESID 13 (D): C 178.443 178.443 179.117 -0.674 RESID 13 (D): CA 57.507 57.507 57.544 -0.037 RESID 13 (D): CB 40.704 40.704 39.766 0.938 RESID 13 (D): H 8.316 8.316 8.776 -0.460 RESID 14 (S): N 115.362 115.362 116.635 -1.273 RESID 14 (S): HA 4.327 4.327 4.268 0.059 RESID 14 (S): C 177.578 177.578 176.812 0.766 RESID 14 (S): CA 61.326 61.326 61.167 0.159 RESID 14 (S): CB 62.795 62.795 63.243 -0.448 RESID 14 (S): H 7.997 7.997 8.030 -0.033 RESID 15 (L): N 125.243 125.243 123.705 1.538 RESID 15 (L): HA 4.354 4.354 4.410 -0.056 RESID 15 (L): C 178.061 178.061 178.746 -0.685 RESID 15 (L): CA 57.951 57.951 57.736 0.215 RESID 15 (L): CB 42.171 42.171 41.113 1.058 RESID 15 (L): H 8.351 8.351 7.985 0.366 RESID 16 (R): N 119.501 119.501 119.988 -0.487 RESID 16 (R): HA 3.894 3.894 3.920 -0.026 RESID 16 (R): C 177.873 177.873 178.507 -0.634 RESID 16 (R): CA 61.062 61.062 59.534 1.528 RESID 16 (R): CB 30.629 30.629 29.974 0.655 RESID 16 (R): H 8.492 8.492 8.154 0.338 RESID 17 (V): N 116.369 116.369 115.141 1.228 RESID 17 (V): HA 3.625 3.625 3.749 -0.124 RESID 17 (V): C 177.909 177.909 177.454 0.455 RESID 17 (V): CA 66.311 66.311 65.798 0.513 RESID 17 (V): CB 32.004 32.004 31.301 0.703 RESID 17 (V): H 7.669 7.669 7.854 -0.185 RESID 18 (W): N 120.931 120.931 122.366 -1.435 RESID 18 (W): HA 4.105 4.105 4.253 -0.148 RESID 18 (W): C 179.322 179.322 177.252 2.070 RESID 18 (W): CA 62.090 62.090 60.029 2.061 RESID 18 (W): CB 29.281 29.281 28.959 0.322 RESID 18 (W): H 7.897 7.897 8.257 -0.360 RESID 19 (L): N 119.716 119.716 121.086 -1.370 RESID 19 (L): HA 3.792 3.792 2.314 1.478 RESID 19 (L): C 178.608 178.608 178.929 -0.321 RESID 19 (L): CA 58.306 58.306 57.551 0.755 RESID 19 (L): CB 43.542 43.542 41.347 2.195 RESID 19 (L): H 9.081 9.081 7.434 1.647 RESID 20 (V): N 120.030 120.030 118.911 1.119 RESID 20 (V): HA 3.255 3.255 3.446 -0.191 RESID 20 (V): C 177.019 177.019 176.965 0.054 RESID 20 (V): CA 67.717 67.717 66.657 1.060 RESID 20 (V): CB 31.267 31.267 31.805 -0.537 RESID 20 (V): H 8.352 8.352 7.473 0.879 RESID 21 (D): N 118.576 118.576 119.643 -1.067 RESID 21 (D): HA 4.194 4.194 4.250 -0.056 RESID 21 (D): C 179.001 179.001 177.876 1.125 RESID 21 (D): CA 57.423 57.423 57.114 0.309 RESID 21 (D): CB 40.153 40.153 40.177 -0.024 RESID 21 (D): H 7.483 7.483 8.393 -0.910 RESID 22 (C): N 121.824 121.824 118.537 3.287 RESID 22 (C): HA 3.764 3.764 3.831 -0.067 RESID 22 (C): C 178.089 178.089 176.475 1.614 RESID 22 (C): CA 61.882 61.882 63.093 -1.211 RESID 22 (C): CB 26.883 26.883 26.794 0.088 RESID 22 (C): H 8.203 8.203 8.234 -0.031 RESID 23 (V): N 120.075 120.075 120.435 -0.360 RESID 23 (V): HA 3.355 3.355 3.687 -0.332 RESID 23 (V): C 177.280 177.280 177.925 -0.645 RESID 23 (V): CA 67.315 67.315 65.685 1.630 RESID 23 (V): CB 31.574 31.574 30.552 1.022 RESID 23 (V): H 8.716 8.716 7.756 0.960 RESID 24 (A): N 121.336 121.336 122.644 -1.308 RESID 24 (A): HA 3.617 3.617 3.843 -0.226 RESID 24 (A): C 180.241 180.241 179.500 0.741 RESID 24 (A): CA 56.165 56.165 55.348 0.817 RESID 24 (A): CB 17.269 17.269 18.121 -0.852 RESID 24 (A): H 8.720 8.720 8.297 0.423 RESID 25 (G): N 127.230 127.230 106.193 21.037 RESID 25 (G): C 176.751 176.751 175.889 0.862 RESID 25 (G): CA 46.725 46.725 46.650 0.075 RESID 25 (G): H 7.999 7.999 7.848 0.151 RESID 26 (H): N 118.391 118.391 118.792 -0.401 RESID 26 (H): HA 4.320 4.320 4.289 0.031 RESID 26 (H): C 176.194 176.194 177.219 -1.025 RESID 26 (H): CA 59.195 59.195 58.780 0.415 RESID 26 (H): CB 29.148 29.148 30.041 -0.892 RESID 26 (H): H 7.777 7.777 7.637 0.140 RESID 27 (L): N 115.175 115.175 116.997 -1.822 RESID 27 (L): HA 4.050 4.050 4.245 -0.195 RESID 27 (L): C 176.896 176.896 178.325 -1.429 RESID 27 (L): CA 54.956 54.956 55.922 -0.966 RESID 27 (L): CB 42.363 42.363 42.794 -0.431 RESID 27 (L): H 7.955 7.955 8.286 -0.331 RESID 28 (G): N 109.489 109.489 106.277 3.212 RESID 28 (G): C 174.510 174.510 174.794 -0.284 RESID 28 (G): CA 46.760 46.760 45.402 1.358 RESID 28 (G): H 7.768 7.768 8.290 -0.522 RESID 29 (L): N 118.747 118.747 119.772 -1.025 RESID 29 (L): HA 4.595 4.595 4.286 0.309 RESID 29 (L): C 175.604 175.604 176.352 -0.748 RESID 29 (L): CA 52.510 52.510 54.419 -1.909 RESID 29 (L): CB 45.600 45.600 42.420 3.180 RESID 29 (L): H 7.883 7.883 7.432 0.451 RESID 30 (D): N 119.300 119.300 119.321 -0.021 RESID 30 (D): HA 4.483 4.483 4.571 -0.088 RESID 30 (D): C 178.020 178.020 176.880 1.140 RESID 30 (D): CA 53.754 53.754 53.697 0.058 RESID 30 (D): CB 41.508 41.508 42.364 -0.856 RESID 30 (D): H 8.339 8.339 8.412 -0.073 RESID 31 (A): N 107.440 107.440 130.475 -23.035 RESID 31 (A): HA 3.628 3.628 4.004 -0.376 RESID 31 (A): C 178.446 178.446 178.649 -0.203 RESID 31 (A): CA 55.454 55.454 54.728 0.726 RESID 31 (A): CB 18.717 18.717 18.731 -0.014 RESID 31 (A): H 9.073 9.073 8.748 0.325 RESID 32 (A): N 117.027 117.027 118.860 -1.833 RESID 32 (A): HA 4.124 4.124 4.192 -0.068 RESID 32 (A): C 178.812 178.812 178.020 0.792 RESID 32 (A): CA 53.841 53.841 54.243 -0.402 RESID 32 (A): CB 18.597 18.597 19.188 -0.591 RESID 32 (A): H 8.371 8.371 8.641 -0.270 RESID 33 (T): N 107.351 107.351 108.911 -1.560 RESID 33 (T): HA 4.314 4.314 4.612 -0.298 RESID 33 (T): C 174.256 174.256 174.290 -0.034 RESID 33 (T): CA 61.934 61.934 60.996 0.938 RESID 33 (T): CB 69.812 69.812 69.329 0.483 RESID 33 (T): H 7.870 7.870 7.501 0.369 RESID 34 (I): N 122.110 122.110 122.034 0.076 RESID 34 (I): HA 3.641 3.641 4.038 -0.397 RESID 34 (I): C 174.236 174.236 176.493 -2.257 RESID 34 (I): CA 60.686 60.686 62.225 -1.539 RESID 34 (I): CB 36.987 36.987 38.260 -1.273 RESID 34 (I): H 7.006 7.006 7.684 -0.678 RESID 35 (A): N 107.070 107.070 117.795 -10.725 RESID 35 (A): HA 4.763 4.763 4.321 0.442 RESID 35 (A): C 179.475 179.475 178.462 1.013 RESID 35 (A): CA 50.806 50.806 52.806 -2.000 RESID 35 (A): CB 20.294 20.294 18.208 2.086 RESID 35 (A): H 8.445 8.445 8.261 0.184 RESID 36 (T): N 112.131 112.131 114.534 -2.403 RESID 36 (T): HA 4.124 4.124 3.840 0.284 RESID 36 (T): C 173.072 173.072 174.594 -1.522 RESID 36 (T): CA 64.129 64.129 65.859 -1.730 RESID 36 (T): CB 67.363 67.363 68.637 -1.274 RESID 36 (T): H 9.005 9.005 8.362 0.643 RESID 37 (D): N 116.976 116.976 119.500 -2.524 RESID 37 (D): HA 4.752 4.752 4.833 -0.081 RESID 37 (D): C 175.440 175.440 175.188 0.252 RESID 37 (D): CA 52.265 52.265 52.944 -0.679 RESID 37 (D): CB 40.676 40.676 40.685 -0.009 RESID 37 (D): H 8.599 8.599 8.356 0.243 RESID 38 (L): N 120.576 120.576 120.327 0.249 RESID 38 (L): HA 4.966 4.966 4.802 0.164 RESID 38 (L): C 174.342 174.342 174.631 -0.289 RESID 38 (L): CA 51.765 51.765 51.671 0.094 RESID 38 (L): CB 43.470 43.470 45.528 -2.058 RESID 38 (L): H 6.888 6.888 8.205 -1.317 RESID 39 (P): HA 4.326 4.326 4.763 -0.437 RESID 39 (P): C 179.463 179.463 178.098 1.365 RESID 39 (P): CA 62.686 62.686 61.988 0.698 RESID 39 (P): CB 32.013 32.013 32.373 -0.360 RESID 40 (L): N 124.956 124.956 116.440 8.516 RESID 40 (L): HA 4.293 4.293 3.690 0.603 RESID 40 (L): C 179.437 179.437 178.179 1.258 RESID 40 (L): CA 57.933 57.933 57.507 0.426 RESID 40 (L): CB 42.555 42.555 40.492 2.063 RESID 40 (L): H 9.138 9.138 7.972 1.166 RESID 41 (T): N 110.392 110.392 111.025 -0.633 RESID 41 (T): HA 4.291 4.291 3.938 0.353 RESID 41 (T): C 178.361 178.361 176.552 1.809 RESID 41 (T): CA 64.361 64.361 65.473 -1.112 RESID 41 (T): CB 68.141 68.141 68.136 0.005 RESID 41 (T): H 8.111 8.111 8.179 -0.068 RESID 42 (S): N 119.740 119.740 118.617 1.123 RESID 42 (S): HA 4.271 4.271 4.040 0.231 RESID 42 (S): C 174.329 174.329 176.100 -1.771 RESID 42 (S): CA 61.374 61.374 60.933 0.441 RESID 42 (S): CB 62.709 62.709 62.838 -0.129 RESID 42 (S): H 8.185 8.185 7.560 0.625 RESID 43 (Y): N 118.040 118.040 118.428 -0.388 RESID 43 (Y): HA 4.684 4.684 4.344 0.340 RESID 43 (Y): C 175.130 175.130 176.782 -1.652 RESID 43 (Y): CA 57.491 57.491 56.934 0.557 RESID 43 (Y): CB 39.154 39.154 37.793 1.361 RESID 43 (Y): H 7.306 7.306 7.163 0.143 RESID 44 (G): N 128.440 128.440 107.700 20.740 RESID 44 (G): C 174.473 174.473 174.494 -0.021 RESID 44 (G): CA 44.749 44.749 45.780 -1.031 RESID 44 (G): H 7.581 7.581 8.295 -0.714 RESID 45 (L): N 119.632 119.632 117.280 2.352 RESID 45 (L): HA 4.062 4.062 4.243 -0.181 RESID 45 (L): C 174.242 174.242 176.576 -2.334 RESID 45 (L): CA 56.991 56.991 54.909 2.082 RESID 45 (L): CB 42.355 42.355 42.406 -0.051 RESID 45 (L): H 7.186 7.186 7.369 -0.183 RESID 46 (D): N 125.972 125.972 121.594 4.378 RESID 46 (D): HA 4.948 4.948 4.714 0.234 RESID 46 (D): C 176.681 176.681 177.613 -0.932 RESID 46 (D): CA 52.602 52.602 53.447 -0.845 RESID 46 (D): CB 42.627 42.627 42.854 -0.227 RESID 46 (D): H 7.639 7.639 8.181 -0.542 RESID 47 (S): N 114.070 114.070 116.087 -2.017 RESID 47 (S): HA 4.258 4.258 4.472 -0.214 RESID 47 (S): C 175.752 175.752 176.241 -0.489 RESID 47 (S): CA 62.092 62.092 61.169 0.923 RESID 47 (S): CB 62.795 62.795 63.328 -0.533 RESID 47 (S): H 8.689 8.689 8.646 0.043 RESID 48 (V): N 122.568 122.568 116.994 5.574 RESID 48 (V): HA 3.718 3.718 3.999 -0.281 RESID 48 (V): C 179.567 179.567 177.123 2.444 RESID 48 (V): CA 66.184 66.184 64.533 1.651 RESID 48 (V): CB 31.441 31.441 30.541 0.900 RESID 48 (V): H 7.601 7.601 8.170 -0.569 RESID 49 (Y): N 120.689 120.689 122.418 -1.729 RESID 49 (Y): HA 4.449 4.449 4.073 0.376 RESID 49 (Y): C 178.575 178.575 177.097 1.478 RESID 49 (Y): CA 60.553 60.553 62.021 -1.468 RESID 49 (Y): CB 38.878 38.878 38.084 0.793 RESID 49 (Y): H 8.656 8.656 7.405 1.251 RESID 50 (A): N 120.368 120.368 121.862 -1.494 RESID 50 (A): HA 3.755 3.755 3.870 -0.115 RESID 50 (A): C 178.950 178.950 179.715 -0.765 RESID 50 (A): CA 55.923 55.923 55.246 0.677 RESID 50 (A): CB 18.301 18.301 17.601 0.700 RESID 50 (A): H 8.610 8.610 8.041 0.569 RESID 51 (L): N 117.217 117.217 119.164 -1.947 RESID 51 (L): HA 4.087 4.087 4.012 0.075 RESID 51 (L): C 179.836 179.836 178.969 0.867 RESID 51 (L): CA 57.982 57.982 58.221 -0.239 RESID 51 (L): CB 41.649 41.649 40.495 1.154 RESID 51 (L): H 7.777 7.777 7.420 0.357 RESID 52 (S): N 116.010 116.010 114.218 1.792 RESID 52 (S): HA 4.322 4.322 4.098 0.224 RESID 52 (S): C 177.047 177.047 176.781 0.266 RESID 52 (S): CA 61.819 61.819 60.947 0.872 RESID 52 (S): CB 62.775 62.775 62.615 0.160 RESID 52 (S): H 7.698 7.698 7.727 -0.029 RESID 53 (I): N 122.233 122.233 121.856 0.377 RESID 53 (I): HA 3.568 3.568 3.566 0.002 RESID 53 (I): C 177.401 177.401 177.786 -0.385 RESID 53 (I): CA 64.772 64.772 63.127 1.645 RESID 53 (I): CB 37.757 37.757 36.179 1.578 RESID 53 (I): H 8.123 8.123 8.034 0.089 RESID 54 (A): N 121.615 121.615 122.085 -0.470 RESID 54 (A): HA 3.903 3.903 3.855 0.048 RESID 54 (A): C 178.862 178.862 179.546 -0.684 RESID 54 (A): CA 55.935 55.935 55.280 0.655 RESID 54 (A): CB 17.757 17.757 17.765 -0.008 RESID 54 (A): H 8.237 8.237 8.491 -0.254 RESID 55 (A): N 118.798 118.798 120.975 -2.177 RESID 55 (A): HA 4.294 4.294 4.038 0.256 RESID 55 (A): C 180.737 180.737 179.895 0.842 RESID 55 (A): CA 54.997 54.997 54.632 0.365 RESID 55 (A): CB 18.034 18.034 18.427 -0.393 RESID 55 (A): H 7.852 7.852 7.723 0.129 RESID 56 (E): N 119.441 119.441 119.735 -0.294 RESID 56 (E): HA 4.307 4.307 4.098 0.209 RESID 56 (E): C 180.105 180.105 179.474 0.631 RESID 56 (E): CA 59.537 59.537 59.379 0.158 RESID 56 (E): CB 29.437 29.437 29.669 -0.232 RESID 56 (E): H 7.884 7.884 7.901 -0.017 RESID 57 (L): N 121.936 121.936 119.331 2.605 RESID 57 (L): HA 3.921 3.921 4.295 -0.374 RESID 57 (L): C 178.628 178.628 179.829 -1.201 RESID 57 (L): CA 58.266 58.266 58.824 -0.558 RESID 57 (L): CB 42.326 42.326 42.029 0.297 RESID 57 (L): H 8.620 8.620 8.628 -0.008 RESID 58 (E): N 119.453 119.453 119.088 0.365 RESID 58 (E): HA 4.021 4.021 4.006 0.015 RESID 58 (E): C 179.471 179.471 179.195 0.276 RESID 58 (E): CA 59.998 59.998 59.170 0.827 RESID 58 (E): CB 29.703 29.703 28.848 0.855 RESID 58 (E): H 8.481 8.481 8.308 0.173 RESID 59 (D): N 117.533 117.533 119.353 -1.820 RESID 59 (D): HA 4.475 4.475 4.481 -0.006 RESID 59 (D): C 177.832 177.832 178.249 -0.417 RESID 59 (D): CA 56.730 56.730 56.604 0.126 RESID 59 (D): CB 41.579 41.579 40.511 1.068 RESID 59 (D): H 7.768 7.768 8.364 -0.596 RESID 60 (H): N 116.220 116.220 117.407 -1.187 RESID 60 (H): HA 4.407 4.407 4.445 -0.038 RESID 60 (H): C 175.797 175.797 176.206 -0.409 RESID 60 (H): CA 58.155 58.155 58.578 -0.423 RESID 60 (H): CB 29.910 29.910 30.246 -0.336 RESID 60 (H): H 8.276 8.276 7.862 0.414 RESID 61 (L): N 115.186 115.186 117.851 -2.665 RESID 61 (L): HA 4.182 4.182 4.384 -0.202 RESID 61 (L): C 175.794 175.794 175.729 0.065 RESID 61 (L): CA 54.363 54.363 53.900 0.463 RESID 61 (L): CB 43.226 43.226 40.559 2.667 RESID 61 (L): H 8.210 8.210 7.400 0.810 RESID 62 (D): N 119.028 119.028 118.611 0.417 RESID 62 (D): HA 4.429 4.429 4.307 0.122 RESID 62 (D): C 174.610 174.610 175.207 -0.597 RESID 62 (D): CA 54.914 54.914 55.687 -0.773 RESID 62 (D): CB 39.379 39.379 39.294 0.085 RESID 62 (D): H 8.019 8.019 7.719 0.300 RESID 63 (V): N 110.967 110.967 113.774 -2.807 RESID 63 (V): HA 4.526 4.526 4.506 0.020 RESID 63 (V): C 174.227 174.227 173.953 0.274 RESID 63 (V): CA 59.196 59.196 60.031 -0.835 RESID 63 (V): CB 35.518 35.518 35.840 -0.322 RESID 63 (V): H 7.394 7.394 7.616 -0.222 RESID 64 (S): N 116.252 116.252 117.816 -1.564 RESID 64 (S): HA 4.648 4.648 4.721 -0.073 RESID 64 (S): C 174.091 174.091 173.965 0.126 RESID 64 (S): CA 57.416 57.416 57.410 0.006 RESID 64 (S): CB 63.835 63.835 63.947 -0.112 RESID 64 (S): H 8.214 8.214 8.289 -0.075 RESID 65 (L): N 125.917 125.917 126.305 -0.388 RESID 65 (L): HA 4.548 4.548 4.582 -0.034 RESID 65 (L): C 175.819 175.819 176.224 -0.405 RESID 65 (L): CA 53.530 53.530 54.308 -0.778 RESID 65 (L): CB 44.310 44.310 43.414 0.896 RESID 65 (L): H 9.101 9.101 8.443 0.658 RESID 66 (D): N 124.439 124.439 121.903 2.536 RESID 66 (D): HA 4.812 4.812 4.976 -0.164 RESID 66 (D): C 175.761 175.761 175.320 0.441 RESID 66 (D): CA 51.788 51.788 51.276 0.511 RESID 66 (D): CB 42.170 42.170 42.366 -0.196 RESID 66 (D): H 8.514 8.514 8.208 0.306 RESID 67 (P): HA 4.215 4.215 4.318 -0.103 RESID 67 (P): C 177.725 177.725 178.173 -0.448 RESID 67 (P): CA 64.891 64.891 65.768 -0.877 RESID 67 (P): CB 32.124 32.124 32.030 0.094 RESID 68 (T): N 110.689 110.689 108.174 2.515 RESID 68 (T): HA 4.340 4.340 4.273 0.067 RESID 68 (T): C 175.675 175.675 175.887 -0.212 RESID 68 (T): CA 64.362 64.362 64.735 -0.373 RESID 68 (T): CB 69.016 69.016 68.671 0.345 RESID 68 (T): H 8.459 8.459 8.280 0.179 RESID 69 (L): N 122.728 122.728 121.400 1.328 RESID 69 (L): HA 4.211 4.211 4.280 -0.069 RESID 69 (L): C 178.891 178.891 178.714 0.177 RESID 69 (L): CA 58.293 58.293 56.754 1.540 RESID 69 (L): CB 42.727 42.727 42.062 0.665 RESID 69 (L): H 7.808 7.808 7.475 0.333 RESID 70 (I): N 115.781 115.781 119.216 -3.435 RESID 70 (I): HA 3.728 3.728 3.513 0.215 RESID 70 (I): C 175.998 175.998 176.704 -0.706 RESID 70 (I): CA 63.215 63.215 65.521 -2.306 RESID 70 (I): CB 37.580 37.580 37.711 -0.131 RESID 70 (I): H 7.651 7.651 8.000 -0.349 RESID 71 (W): N 118.548 118.548 116.055 2.493 RESID 71 (W): HA 4.501 4.501 4.418 0.083 RESID 71 (W): C 177.869 177.869 176.590 1.279 RESID 71 (W): CA 57.874 57.874 57.346 0.528 RESID 71 (W): CB 29.419 29.419 29.310 0.109 RESID 71 (W): H 7.207 7.207 7.327 -0.120 RESID 72 (D): N 116.858 116.858 117.678 -0.820 RESID 72 (D): HA 4.465 4.465 4.715 -0.250 RESID 72 (D): C 176.148 176.148 176.914 -0.766 RESID 72 (D): CA 55.103 55.103 55.818 -0.715 RESID 72 (D): CB 40.701 40.701 41.397 -0.696 RESID 72 (D): H 8.070 8.070 8.077 -0.007 RESID 73 (H): N 116.676 116.676 116.568 0.108 RESID 73 (H): HA 4.967 4.967 5.105 -0.138 RESID 73 (H): C 171.662 171.662 173.904 -2.242 RESID 73 (H): CA 53.085 53.085 52.018 1.067 RESID 73 (H): CB 28.462 28.462 29.170 -0.708 RESID 73 (H): H 7.550 7.550 7.753 -0.203 RESID 74 (P): HA 4.744 4.744 4.418 0.326 RESID 74 (P): C 176.973 176.973 176.664 0.309 RESID 74 (P): CA 65.121 65.121 63.740 1.381 RESID 74 (P): CB 31.743 31.743 32.510 -0.767 RESID 75 (T): N 109.710 109.710 109.066 0.644 RESID 75 (T): HA 4.799 4.799 4.686 0.113 RESID 75 (T): C 174.104 174.104 175.045 -0.941 RESID 75 (T): CA 58.430 58.430 59.540 -1.110 RESID 75 (T): CB 71.148 71.148 71.544 -0.396 RESID 75 (T): H 7.495 7.495 7.383 0.112 RESID 76 (I): N 123.173 123.173 123.025 0.148 RESID 76 (I): HA 3.722 3.722 3.688 0.034 RESID 76 (I): C 179.258 179.258 177.313 1.945 RESID 76 (I): CA 65.894 65.894 65.985 -0.091 RESID 76 (I): CB 37.014 37.014 37.699 -0.685 RESID 76 (I): H 9.386 9.386 8.668 0.718 RESID 77 (D): N 123.849 123.849 119.788 4.061 RESID 77 (D): HA 4.338 4.338 4.202 0.136 RESID 77 (D): C 178.211 178.211 177.514 0.697 RESID 77 (D): CA 58.388 58.388 57.870 0.518 RESID 77 (D): CB 40.090 40.090 40.570 -0.480 RESID 77 (D): H 9.561 9.561 8.465 1.096 RESID 78 (A): N 123.718 123.718 121.853 1.865 RESID 78 (A): HA 4.183 4.183 4.094 0.089 RESID 78 (A): C 180.705 180.705 179.694 1.011 RESID 78 (A): CA 54.837 54.837 54.854 -0.017 RESID 78 (A): CB 18.918 18.918 18.503 0.415 RESID 78 (A): H 8.441 8.441 7.519 0.922 RESID 79 (L): N 121.699 121.699 119.855 1.844 RESID 79 (L): HA 3.955 3.955 4.072 -0.117 RESID 79 (L): C 178.243 178.243 178.887 -0.644 RESID 79 (L): CA 58.153 58.153 57.376 0.777 RESID 79 (L): CB 41.845 41.845 40.778 1.067 RESID 79 (L): H 8.961 8.961 8.398 0.563 RESID 80 (S): N 113.533 113.533 114.458 -0.925 RESID 80 (S): HA 4.477 4.477 4.203 0.274 RESID 80 (S): C 175.479 175.479 176.794 -1.315 RESID 80 (S): CA 58.342 58.342 62.386 -4.044 RESID 80 (S): CB 62.825 62.825 63.134 -0.309 RESID 80 (S): H 8.573 8.573 9.098 -0.525 RESID 81 (T): N 117.244 117.244 118.455 -1.211 RESID 81 (T): HA 4.202 4.202 3.960 0.242 RESID 81 (T): C 176.420 176.420 176.209 0.211 RESID 81 (T): CA 68.943 68.943 66.314 2.629 RESID 81 (T): CB 66.779 66.779 68.589 -1.810 RESID 81 (T): H 7.717 7.717 7.936 -0.219 RESID 82 (A): N 123.805 123.805 124.204 -0.399 RESID 82 (A): HA 4.046 4.046 4.140 -0.094 RESID 82 (A): C 180.264 180.264 179.567 0.697 RESID 82 (A): CA 54.738 54.738 54.917 -0.179 RESID 82 (A): CB 17.419 17.419 18.071 -0.652 RESID 82 (A): H 7.807 7.807 7.913 -0.106 RESID 83 (L): N 118.447 118.447 119.975 -1.528 RESID 83 (L): HA 3.924 3.924 4.052 -0.128 RESID 83 (L): C 178.602 178.602 179.490 -0.888 RESID 83 (L): CA 57.688 57.688 57.670 0.018 RESID 83 (L): CB 42.501 42.501 42.277 0.224 RESID 83 (L): H 8.296 8.296 8.394 -0.098 RESID 84 (V): N 117.009 117.009 118.916 -1.907 RESID 84 (V): HA 3.605 3.605 3.626 -0.021 RESID 84 (V): C 177.903 177.903 177.118 0.785 RESID 84 (V): CA 66.418 66.418 65.405 1.013 RESID 84 (V): CB 31.357 31.357 31.919 -0.562 RESID 84 (V): H 7.891 7.891 8.663 -0.772 RESID 85 (A): N 120.913 120.913 122.074 -1.161 RESID 85 (A): HA 4.170 4.170 4.059 0.111 RESID 85 (A): C 179.937 179.937 179.813 0.124 RESID 85 (A): CA 54.618 54.618 55.194 -0.576 RESID 85 (A): CB 18.111 18.111 18.040 0.071 RESID 85 (A): H 7.479 7.479 7.809 -0.330 RESID 86 (E): N 116.850 116.850 118.019 -1.169 RESID 86 (E): HA 4.182 4.182 4.114 0.068 RESID 86 (E): C 178.085 178.085 177.679 0.406 RESID 86 (E): CA 57.388 57.388 58.489 -1.101 RESID 86 (E): CB 29.520 29.520 29.339 0.181 RESID 86 (E): H 7.705 7.705 7.828 -0.123 RESID 87 (L): N 119.107 119.107 117.203 1.904 RESID 87 (L): HA 4.188 4.188 4.291 -0.103 RESID 87 (L): C 177.554 177.554 176.751 0.803 RESID 87 (L): CA 56.027 56.027 54.970 1.057 RESID 87 (L): CB 42.003 42.003 42.965 -0.962 RESID 87 (L): H 7.832 7.832 7.752 0.080 RESID 88 (R): N 119.046 119.046 119.369 -0.323 RESID 88 (R): HA 4.336 4.336 4.364 -0.028 RESID 88 (R): C 176.360 176.360 176.392 -0.032 RESID 88 (R): CA 56.529 56.529 55.575 0.954 RESID 88 (R): CB 30.599 30.599 30.135 0.464 RESID 88 (R): H 7.922 7.922 7.691 0.231 RESID 89 (S): N 116.398 116.398 115.057 1.341 RESID 89 (S): HA 4.441 4.441 4.209 0.232 RESID 89 (S): C 173.377 173.377 173.597 -0.220 RESID 89 (S): CA 58.396 58.396 59.433 -1.037 RESID 89 (S): CB 64.055 64.055 63.686 0.369 RESID 89 (S): H 8.051 8.051 8.435 -0.384 N HA C CA CB H RESID 4 (S): -2.862 -0.336 0.353 0.810 -0.972 0.122 RESID 5 (D): -0.352 -0.120 0.192 0.433 0.754 -0.235 RESID 6 (L): 3.802 0.364 2.094 -0.890 -0.357 0.739 RESID 7 (S): 4.973 -0.007 1.140 1.048 -0.165 0.281 RESID 8 (T): 1.675 0.478 0.775 -1.120 1.096 -0.225 RESID 9 (A): 4.196 0.211 0.462 -0.463 -0.655 0.672 RESID 10 (P): ----- 0.156 0.479 0.048 -0.427 ----- RESID 11 (T): -6.832 -0.147 -0.655 -0.421 0.099 -0.306 RESID 12 (L): -1.510 0.008 0.280 -0.186 0.645 -0.090 RESID 13 (D): -1.871 -0.058 -0.674 -0.037 0.938 -0.460 RESID 14 (S): -1.273 0.059 0.766 0.159 -0.448 -0.033 RESID 15 (L): 1.538 -0.056 -0.685 0.215 1.058 0.366 RESID 16 (R): -0.487 -0.026 -0.634 1.528 0.655 0.338 RESID 17 (V): 1.228 -0.124 0.455 0.513 0.703 -0.185 RESID 18 (W): -1.435 -0.148 2.070 2.061 0.322 -0.360 RESID 19 (L): -1.370 1.478 -0.321 0.755 2.195 1.647 RESID 20 (V): 1.119 -0.191 0.054 1.060 -0.537 0.879 RESID 21 (D): -1.067 -0.056 1.125 0.309 -0.024 -0.910 RESID 22 (C): 3.287 -0.067 1.614 -1.211 0.088 -0.031 RESID 23 (V): -0.360 -0.332 -0.645 1.630 1.022 0.960 RESID 24 (A): -1.308 -0.226 0.741 0.817 -0.852 0.423 RESID 25 (G): 21.037 ----- 0.862 0.075 ----- 0.151 RESID 26 (H): -0.401 0.031 -1.025 0.415 -0.892 0.140 RESID 27 (L): -1.822 -0.195 -1.429 -0.966 -0.431 -0.331 RESID 28 (G): 3.212 ----- -0.284 1.358 ----- -0.522 RESID 29 (L): -1.025 0.309 -0.748 -1.909 3.180 0.451 RESID 30 (D): -0.021 -0.088 1.140 0.058 -0.856 -0.073 RESID 31 (A): -23.035 -0.376 -0.203 0.726 -0.014 0.325 RESID 32 (A): -1.833 -0.068 0.792 -0.402 -0.591 -0.270 RESID 33 (T): -1.560 -0.298 -0.034 0.938 0.483 0.369 RESID 34 (I): 0.076 -0.397 -2.257 -1.539 -1.273 -0.678 RESID 35 (A): -10.725 0.442 1.013 -2.000 2.086 0.184 RESID 36 (T): -2.403 0.284 -1.522 -1.730 -1.274 0.643 RESID 37 (D): -2.524 -0.081 0.252 -0.679 -0.009 0.243 RESID 38 (L): 0.249 0.164 -0.289 0.094 -2.058 -1.317 RESID 39 (P): ----- -0.437 1.365 0.698 -0.360 ----- RESID 40 (L): 8.516 0.603 1.258 0.426 2.063 1.166 RESID 41 (T): -0.633 0.353 1.809 -1.112 0.005 -0.068 RESID 42 (S): 1.123 0.231 -1.771 0.441 -0.129 0.625 RESID 43 (Y): -0.388 0.340 -1.652 0.557 1.361 0.143 RESID 44 (G): 20.740 ----- -0.021 -1.031 ----- -0.714 RESID 45 (L): 2.352 -0.181 -2.334 2.082 -0.051 -0.183 RESID 46 (D): 4.378 0.234 -0.932 -0.845 -0.227 -0.542 RESID 47 (S): -2.017 -0.214 -0.489 0.923 -0.533 0.043 RESID 48 (V): 5.574 -0.281 2.444 1.651 0.900 -0.569 RESID 49 (Y): -1.729 0.376 1.478 -1.468 0.793 1.251 RESID 50 (A): -1.494 -0.115 -0.765 0.677 0.700 0.569 RESID 51 (L): -1.947 0.075 0.867 -0.239 1.154 0.357 RESID 52 (S): 1.792 0.224 0.266 0.872 0.160 -0.029 RESID 53 (I): 0.377 0.002 -0.385 1.645 1.578 0.089 RESID 54 (A): -0.470 0.048 -0.684 0.655 -0.008 -0.254 RESID 55 (A): -2.177 0.256 0.842 0.365 -0.393 0.129 RESID 56 (E): -0.294 0.209 0.631 0.158 -0.232 -0.017 RESID 57 (L): 2.605 -0.374 -1.201 -0.558 0.297 -0.008 RESID 58 (E): 0.365 0.015 0.276 0.827 0.855 0.173 RESID 59 (D): -1.820 -0.006 -0.417 0.126 1.068 -0.596 RESID 60 (H): -1.187 -0.038 -0.409 -0.423 -0.336 0.414 RESID 61 (L): -2.665 -0.202 0.065 0.463 2.667 0.810 RESID 62 (D): 0.417 0.122 -0.597 -0.773 0.085 0.300 RESID 63 (V): -2.807 0.020 0.274 -0.835 -0.322 -0.222 RESID 64 (S): -1.564 -0.073 0.126 0.006 -0.112 -0.075 RESID 65 (L): -0.388 -0.034 -0.405 -0.778 0.896 0.658 RESID 66 (D): 2.536 -0.164 0.441 0.511 -0.196 0.306 RESID 67 (P): ----- -0.103 -0.448 -0.877 0.094 ----- RESID 68 (T): 2.515 0.067 -0.212 -0.373 0.345 0.179 RESID 69 (L): 1.328 -0.069 0.177 1.540 0.665 0.333 RESID 70 (I): -3.435 0.215 -0.706 -2.306 -0.131 -0.349 RESID 71 (W): 2.493 0.083 1.279 0.528 0.109 -0.120 RESID 72 (D): -0.820 -0.250 -0.766 -0.715 -0.696 -0.007 RESID 73 (H): 0.108 -0.138 -2.242 1.067 -0.708 -0.203 RESID 74 (P): ----- 0.326 0.309 1.381 -0.767 ----- RESID 75 (T): 0.644 0.113 -0.941 -1.110 -0.396 0.112 RESID 76 (I): 0.148 0.034 1.945 -0.091 -0.685 0.718 RESID 77 (D): 4.061 0.136 0.697 0.518 -0.480 1.096 RESID 78 (A): 1.865 0.089 1.011 -0.017 0.415 0.922 RESID 79 (L): 1.844 -0.117 -0.644 0.777 1.067 0.563 RESID 80 (S): -0.925 0.274 -1.315 -4.044 -0.309 -0.525 RESID 81 (T): -1.211 0.242 0.211 2.629 -1.810 -0.219 RESID 82 (A): -0.399 -0.094 0.697 -0.179 -0.652 -0.106 RESID 83 (L): -1.528 -0.128 -0.888 0.018 0.224 -0.098 RESID 84 (V): -1.907 -0.021 0.785 1.013 -0.562 -0.772 RESID 85 (A): -1.161 0.111 0.124 -0.576 0.071 -0.330 RESID 86 (E): -1.169 0.068 0.406 -1.101 0.181 -0.123 RESID 87 (L): 1.904 -0.103 0.803 1.057 -0.962 0.080 RESID 88 (R): -0.323 -0.028 -0.032 0.954 0.464 0.231 RESID 89 (S): 1.341 0.232 -0.220 -1.037 0.369 -0.384 DATA CS_STAT_INFO N RMS: 4.878 ppm Count: 82 Average Difference: -0.182 +/- 4.904 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 90 Average Difference: -0.049 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 1.007 ppm Count: 87 Average Difference: -0.078 +/- 1.009 ppm DATA CS_STAT_INFO CA RMS: 1.084 ppm Count: 87 Average Difference: -0.072 +/- 1.088 ppm DATA CS_STAT_INFO CB RMS: 0.932 ppm Count: 84 Average Difference: -0.114 +/- 0.931 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 82 Average Difference: -0.093 +/- 0.517 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.433 4.433 4.381 0.052 RESID 3 (M): C 176.329 176.329 176.351 -0.022 RESID 3 (M): CA 55.845 55.845 56.829 -0.984 RESID 3 (M): CB 32.364 32.364 33.547 -1.183 RESID 4 (S): N 116.189 116.189 113.526 2.663 RESID 4 (S): HA 4.405 4.405 4.224 0.181 RESID 4 (S): C 174.319 174.319 173.364 0.955 RESID 4 (S): CA 58.848 58.848 59.170 -0.322 RESID 4 (S): CB 63.741 63.741 63.825 -0.084 RESID 4 (S): H 8.371 8.371 7.784 0.587 RESID 5 (D): N 121.631 121.631 121.604 0.027 RESID 5 (D): HA 4.631 4.631 4.689 -0.058 RESID 5 (D): C 176.127 176.127 176.565 -0.438 RESID 5 (D): CA 54.410 54.410 54.089 0.321 RESID 5 (D): CB 41.073 41.073 40.690 0.383 RESID 5 (D): H 8.350 8.350 8.221 0.129 RESID 6 (L): N 122.230 122.230 120.823 1.407 RESID 6 (L): HA 4.325 4.325 4.477 -0.152 RESID 6 (L): C 177.530 177.530 176.266 1.264 RESID 6 (L): CA 55.216 55.216 56.657 -1.441 RESID 6 (L): CB 41.936 41.936 42.097 -0.161 RESID 6 (L): H 8.136 8.136 7.883 0.253 RESID 7 (S): N 117.472 117.472 110.315 7.157 RESID 7 (S): HA 4.394 4.394 4.536 -0.142 RESID 7 (S): C 174.615 174.615 174.111 0.504 RESID 7 (S): CA 58.950 58.950 58.091 0.859 RESID 7 (S): CB 63.710 63.710 64.690 -0.980 RESID 7 (S): H 8.407 8.407 7.887 0.520 RESID 8 (T): N 113.875 113.875 113.896 -0.021 RESID 8 (T): HA 4.566 4.566 3.977 0.589 RESID 8 (T): C 173.995 173.995 174.041 -0.046 RESID 8 (T): CA 61.772 61.772 64.157 -2.385 RESID 8 (T): CB 69.595 69.595 68.087 1.508 RESID 8 (T): H 7.920 7.920 8.454 -0.534 RESID 9 (A): N 126.484 126.484 122.920 3.564 RESID 9 (A): HA 4.537 4.537 4.372 0.165 RESID 9 (A): C 174.855 174.855 174.433 0.422 RESID 9 (A): CA 50.848 50.848 51.222 -0.374 RESID 9 (A): CB 18.062 18.062 19.307 -1.245 RESID 9 (A): H 8.177 8.177 7.306 0.871 RESID 10 (P): HA 4.538 4.538 4.443 0.095 RESID 10 (P): C 176.362 176.362 176.017 0.345 RESID 10 (P): CA 62.879 62.879 62.822 0.057 RESID 10 (P): CB 31.840 31.840 32.183 -0.343 RESID 11 (T): N 110.399 110.399 117.357 -6.958 RESID 11 (T): HA 4.399 4.399 4.616 -0.217 RESID 11 (T): C 175.097 175.097 175.695 -0.598 RESID 11 (T): CA 60.273 60.273 60.542 -0.269 RESID 11 (T): CB 71.369 71.369 71.731 -0.362 RESID 11 (T): H 7.945 7.945 8.836 -0.891 RESID 12 (L): N 122.488 122.488 124.205 -1.717 RESID 12 (L): HA 3.922 3.922 3.917 0.005 RESID 12 (L): C 178.399 178.399 178.096 0.303 RESID 12 (L): CA 58.947 58.947 59.759 -0.812 RESID 12 (L): CB 42.006 42.006 41.361 0.645 RESID 12 (L): H 8.802 8.802 8.904 -0.102 RESID 13 (D): N 115.249 115.249 116.836 -1.587 RESID 13 (D): HA 4.406 4.406 4.477 -0.071 RESID 13 (D): C 178.443 178.443 179.078 -0.635 RESID 13 (D): CA 57.507 57.507 57.480 0.027 RESID 13 (D): CB 40.704 40.704 39.713 0.991 RESID 13 (D): H 8.316 8.316 8.763 -0.447 RESID 14 (S): N 115.362 115.362 116.363 -1.001 RESID 14 (S): HA 4.327 4.327 4.240 0.087 RESID 14 (S): C 177.578 177.578 176.670 0.908 RESID 14 (S): CA 61.326 61.326 61.821 -0.494 RESID 14 (S): CB 62.795 62.795 63.050 -0.255 RESID 14 (S): H 7.997 7.997 8.016 -0.019 RESID 15 (L): N 125.243 125.243 123.921 1.322 RESID 15 (L): HA 4.354 4.354 4.399 -0.045 RESID 15 (L): C 178.061 178.061 178.892 -0.831 RESID 15 (L): CA 57.951 57.951 57.626 0.325 RESID 15 (L): CB 42.171 42.171 41.558 0.613 RESID 15 (L): H 8.351 8.351 8.568 -0.217 RESID 16 (R): N 119.501 119.501 120.117 -0.616 RESID 16 (R): HA 3.894 3.894 3.958 -0.064 RESID 16 (R): C 177.873 177.873 178.581 -0.708 RESID 16 (R): CA 61.062 61.062 59.266 1.796 RESID 16 (R): CB 30.629 30.629 29.868 0.761 RESID 16 (R): H 8.492 8.492 8.323 0.169 RESID 17 (V): N 116.369 116.369 115.563 0.806 RESID 17 (V): HA 3.625 3.625 3.838 -0.213 RESID 17 (V): C 177.909 177.909 177.448 0.461 RESID 17 (V): CA 66.311 66.311 65.925 0.386 RESID 17 (V): CB 32.004 32.004 30.787 1.217 RESID 17 (V): H 7.669 7.669 7.906 -0.237 RESID 18 (W): N 120.931 120.931 122.977 -2.046 RESID 18 (W): HA 4.105 4.105 4.246 -0.141 RESID 18 (W): C 179.322 179.322 177.505 1.817 RESID 18 (W): CA 62.090 62.090 60.170 1.920 RESID 18 (W): CB 29.281 29.281 28.514 0.767 RESID 18 (W): H 7.897 7.897 8.050 -0.153 RESID 19 (L): N 119.716 119.716 121.064 -1.348 RESID 19 (L): HA 3.792 3.792 2.299 1.493 RESID 19 (L): C 178.608 178.608 178.727 -0.119 RESID 19 (L): CA 58.306 58.306 57.604 0.702 RESID 19 (L): CB 43.542 43.542 41.426 2.116 RESID 19 (L): H 9.081 9.081 7.344 1.737 RESID 20 (V): N 120.030 120.030 119.310 0.720 RESID 20 (V): HA 3.255 3.255 3.401 -0.146 RESID 20 (V): C 177.019 177.019 177.154 -0.135 RESID 20 (V): CA 67.717 67.717 66.407 1.310 RESID 20 (V): CB 31.267 31.267 31.694 -0.427 RESID 20 (V): H 8.352 8.352 7.516 0.836 RESID 21 (D): N 118.576 118.576 120.175 -1.599 RESID 21 (D): HA 4.194 4.194 4.280 -0.086 RESID 21 (D): C 179.001 179.001 178.288 0.713 RESID 21 (D): CA 57.423 57.423 57.637 -0.214 RESID 21 (D): CB 40.153 40.153 39.827 0.326 RESID 21 (D): H 7.483 7.483 8.616 -1.133 RESID 22 (C): N 121.824 121.824 119.542 2.282 RESID 22 (C): HA 3.764 3.764 4.020 -0.256 RESID 22 (C): C 178.089 178.089 176.508 1.581 RESID 22 (C): CA 61.882 61.882 62.778 -0.896 RESID 22 (C): CB 26.883 26.883 26.981 -0.098 RESID 22 (C): H 8.203 8.203 8.019 0.184 RESID 23 (V): N 120.075 120.075 120.805 -0.730 RESID 23 (V): HA 3.355 3.355 3.611 -0.256 RESID 23 (V): C 177.280 177.280 177.535 -0.255 RESID 23 (V): CA 67.315 67.315 67.536 -0.221 RESID 23 (V): CB 31.574 31.574 31.331 0.243 RESID 23 (V): H 8.716 8.716 7.696 1.020 RESID 24 (A): N 121.336 121.336 121.698 -0.362 RESID 24 (A): HA 3.617 3.617 3.848 -0.231 RESID 24 (A): C 180.241 180.241 179.795 0.446 RESID 24 (A): CA 56.165 56.165 55.514 0.651 RESID 24 (A): CB 17.269 17.269 17.896 -0.627 RESID 24 (A): H 8.720 8.720 8.218 0.502 RESID 25 (G): N 127.230 127.230 106.189 21.041 RESID 25 (G): C 176.751 176.751 175.954 0.797 RESID 25 (G): CA 46.725 46.725 46.695 0.030 RESID 25 (G): H 7.999 7.999 7.875 0.124 RESID 26 (H): N 118.391 118.391 118.839 -0.448 RESID 26 (H): HA 4.320 4.320 4.331 -0.011 RESID 26 (H): C 176.194 176.194 177.253 -1.059 RESID 26 (H): CA 59.195 59.195 58.658 0.537 RESID 26 (H): CB 29.148 29.148 30.078 -0.929 RESID 26 (H): H 7.777 7.777 7.708 0.069 RESID 27 (L): N 115.175 115.175 117.108 -1.933 RESID 27 (L): HA 4.050 4.050 4.258 -0.208 RESID 27 (L): C 176.896 176.896 178.348 -1.452 RESID 27 (L): CA 54.956 54.956 55.966 -1.010 RESID 27 (L): CB 42.363 42.363 42.819 -0.456 RESID 27 (L): H 7.955 7.955 8.353 -0.398 RESID 28 (G): N 109.489 109.489 106.312 3.177 RESID 28 (G): C 174.510 174.510 174.773 -0.263 RESID 28 (G): CA 46.760 46.760 45.397 1.363 RESID 28 (G): H 7.768 7.768 8.295 -0.527 RESID 29 (L): N 118.747 118.747 120.001 -1.254 RESID 29 (L): HA 4.595 4.595 4.292 0.303 RESID 29 (L): C 175.604 175.604 176.434 -0.830 RESID 29 (L): CA 52.510 52.510 54.597 -2.087 RESID 29 (L): CB 45.600 45.600 42.438 3.162 RESID 29 (L): H 7.883 7.883 7.495 0.388 RESID 30 (D): N 119.300 119.300 119.464 -0.164 RESID 30 (D): HA 4.483 4.483 4.661 -0.178 RESID 30 (D): C 178.020 178.020 177.020 1.000 RESID 30 (D): CA 53.754 53.754 54.170 -0.416 RESID 30 (D): CB 41.508 41.508 41.887 -0.379 RESID 30 (D): H 8.339 8.339 8.447 -0.108 RESID 31 (A): N 107.440 107.440 128.918 -21.478 RESID 31 (A): HA 3.628 3.628 3.969 -0.341 RESID 31 (A): C 178.446 178.446 178.925 -0.479 RESID 31 (A): CA 55.454 55.454 55.031 0.423 RESID 31 (A): CB 18.717 18.717 18.768 -0.051 RESID 31 (A): H 9.073 9.073 8.706 0.367 RESID 32 (A): N 117.027 117.027 119.958 -2.931 RESID 32 (A): HA 4.124 4.124 4.217 -0.093 RESID 32 (A): C 178.812 178.812 177.635 1.177 RESID 32 (A): CA 53.841 53.841 54.452 -0.611 RESID 32 (A): CB 18.597 18.597 18.369 0.229 RESID 32 (A): H 8.371 8.371 8.536 -0.165 RESID 33 (T): N 107.351 107.351 108.931 -1.580 RESID 33 (T): HA 4.314 4.314 4.621 -0.307 RESID 33 (T): C 174.256 174.256 174.496 -0.240 RESID 33 (T): CA 61.934 61.934 61.030 0.904 RESID 33 (T): CB 69.812 69.812 69.552 0.260 RESID 33 (T): H 7.870 7.870 7.477 0.393 RESID 34 (I): N 122.110 122.110 122.113 -0.003 RESID 34 (I): HA 3.641 3.641 3.998 -0.357 RESID 34 (I): C 174.236 174.236 176.601 -2.365 RESID 34 (I): CA 60.686 60.686 62.567 -1.881 RESID 34 (I): CB 36.987 36.987 38.200 -1.214 RESID 34 (I): H 7.006 7.006 7.695 -0.689 RESID 35 (A): N 107.070 107.070 117.625 -10.555 RESID 35 (A): HA 4.763 4.763 4.353 0.410 RESID 35 (A): C 179.475 179.475 178.685 0.790 RESID 35 (A): CA 50.806 50.806 52.583 -1.777 RESID 35 (A): CB 20.294 20.294 18.403 1.891 RESID 35 (A): H 8.445 8.445 8.068 0.377 RESID 36 (T): N 112.131 112.131 113.817 -1.686 RESID 36 (T): HA 4.124 4.124 3.815 0.309 RESID 36 (T): C 173.072 173.072 174.879 -1.807 RESID 36 (T): CA 64.129 64.129 65.733 -1.604 RESID 36 (T): CB 67.363 67.363 68.703 -1.340 RESID 36 (T): H 9.005 9.005 8.529 0.476 RESID 37 (D): N 116.976 116.976 118.130 -1.154 RESID 37 (D): HA 4.752 4.752 4.702 0.050 RESID 37 (D): C 175.440 175.440 176.634 -1.194 RESID 37 (D): CA 52.265 52.265 54.612 -2.347 RESID 37 (D): CB 40.676 40.676 41.065 -0.389 RESID 37 (D): H 8.599 8.599 8.351 0.248 RESID 38 (L): N 120.576 120.576 121.042 -0.466 RESID 38 (L): HA 4.966 4.966 4.663 0.303 RESID 38 (L): C 174.342 174.342 175.191 -0.849 RESID 38 (L): CA 51.765 51.765 52.501 -0.736 RESID 38 (L): CB 43.470 43.470 43.129 0.341 RESID 38 (L): H 6.888 6.888 7.725 -0.837 RESID 39 (P): HA 4.326 4.326 4.660 -0.334 RESID 39 (P): C 179.463 179.463 178.239 1.224 RESID 39 (P): CA 62.686 62.686 61.929 0.757 RESID 39 (P): CB 32.013 32.013 32.311 -0.298 RESID 40 (L): N 124.956 124.956 115.934 9.022 RESID 40 (L): HA 4.293 4.293 3.595 0.698 RESID 40 (L): C 179.437 179.437 178.101 1.336 RESID 40 (L): CA 57.933 57.933 57.615 0.318 RESID 40 (L): CB 42.555 42.555 40.492 2.063 RESID 40 (L): H 9.138 9.138 7.946 1.192 RESID 41 (T): N 110.392 110.392 110.659 -0.267 RESID 41 (T): HA 4.291 4.291 3.936 0.355 RESID 41 (T): C 178.361 178.361 176.625 1.736 RESID 41 (T): CA 64.361 64.361 65.385 -1.024 RESID 41 (T): CB 68.141 68.141 68.201 -0.060 RESID 41 (T): H 8.111 8.111 8.169 -0.058 RESID 42 (S): N 119.740 119.740 118.704 1.036 RESID 42 (S): HA 4.271 4.271 4.067 0.204 RESID 42 (S): C 174.329 174.329 176.178 -1.849 RESID 42 (S): CA 61.374 61.374 60.837 0.537 RESID 42 (S): CB 62.709 62.709 62.641 0.068 RESID 42 (S): H 8.185 8.185 7.580 0.605 RESID 43 (Y): N 118.040 118.040 118.653 -0.613 RESID 43 (Y): HA 4.684 4.684 4.350 0.334 RESID 43 (Y): C 175.130 175.130 176.858 -1.728 RESID 43 (Y): CA 57.491 57.491 57.158 0.333 RESID 43 (Y): CB 39.154 39.154 37.828 1.326 RESID 43 (Y): H 7.306 7.306 7.141 0.165 RESID 44 (G): N 128.440 128.440 107.730 20.710 RESID 44 (G): C 174.473 174.473 174.366 0.107 RESID 44 (G): CA 44.749 44.749 45.694 -0.945 RESID 44 (G): H 7.581 7.581 8.248 -0.667 RESID 45 (L): N 119.632 119.632 117.237 2.395 RESID 45 (L): HA 4.062 4.062 4.336 -0.274 RESID 45 (L): C 174.242 174.242 176.490 -2.248 RESID 45 (L): CA 56.991 56.991 54.870 2.121 RESID 45 (L): CB 42.355 42.355 42.508 -0.153 RESID 45 (L): H 7.186 7.186 7.398 -0.212 RESID 46 (D): N 125.972 125.972 122.614 3.358 RESID 46 (D): HA 4.948 4.948 4.666 0.282 RESID 46 (D): C 176.681 176.681 177.257 -0.576 RESID 46 (D): CA 52.602 52.602 54.090 -1.488 RESID 46 (D): CB 42.627 42.627 42.087 0.540 RESID 46 (D): H 7.639 7.639 8.208 -0.569 RESID 47 (S): N 114.070 114.070 114.939 -0.869 RESID 47 (S): HA 4.258 4.258 4.413 -0.155 RESID 47 (S): C 175.752 175.752 176.240 -0.488 RESID 47 (S): CA 62.092 62.092 61.348 0.744 RESID 47 (S): CB 62.795 62.795 63.354 -0.559 RESID 47 (S): H 8.689 8.689 8.614 0.075 RESID 48 (V): N 122.568 122.568 117.748 4.820 RESID 48 (V): HA 3.718 3.718 3.945 -0.227 RESID 48 (V): C 179.567 179.567 176.953 2.614 RESID 48 (V): CA 66.184 66.184 64.367 1.817 RESID 48 (V): CB 31.441 31.441 30.918 0.523 RESID 48 (V): H 7.601 7.601 8.075 -0.474 RESID 49 (Y): N 120.689 120.689 121.909 -1.220 RESID 49 (Y): HA 4.449 4.449 4.061 0.388 RESID 49 (Y): C 178.575 178.575 176.875 1.700 RESID 49 (Y): CA 60.553 60.553 61.938 -1.385 RESID 49 (Y): CB 38.878 38.878 38.135 0.743 RESID 49 (Y): H 8.656 8.656 7.497 1.159 RESID 50 (A): N 120.368 120.368 121.802 -1.434 RESID 50 (A): HA 3.755 3.755 3.854 -0.099 RESID 50 (A): C 178.950 178.950 179.376 -0.426 RESID 50 (A): CA 55.923 55.923 55.084 0.839 RESID 50 (A): CB 18.301 18.301 17.644 0.657 RESID 50 (A): H 8.610 8.610 7.884 0.726 RESID 51 (L): N 117.217 117.217 119.593 -2.376 RESID 51 (L): HA 4.087 4.087 3.881 0.206 RESID 51 (L): C 179.836 179.836 178.699 1.137 RESID 51 (L): CA 57.982 57.982 58.214 -0.232 RESID 51 (L): CB 41.649 41.649 41.881 -0.232 RESID 51 (L): H 7.777 7.777 7.561 0.216 RESID 52 (S): N 116.010 116.010 114.666 1.344 RESID 52 (S): HA 4.322 4.322 4.110 0.212 RESID 52 (S): C 177.047 177.047 177.005 0.042 RESID 52 (S): CA 61.819 61.819 61.276 0.543 RESID 52 (S): CB 62.775 62.775 62.622 0.153 RESID 52 (S): H 7.698 7.698 7.501 0.197 RESID 53 (I): N 122.233 122.233 122.225 0.008 RESID 53 (I): HA 3.568 3.568 3.589 -0.021 RESID 53 (I): C 177.401 177.401 177.916 -0.515 RESID 53 (I): CA 64.772 64.772 64.130 0.642 RESID 53 (I): CB 37.757 37.757 36.593 1.164 RESID 53 (I): H 8.123 8.123 8.448 -0.325 RESID 54 (A): N 121.615 121.615 122.128 -0.513 RESID 54 (A): HA 3.903 3.903 3.868 0.035 RESID 54 (A): C 178.862 178.862 179.462 -0.600 RESID 54 (A): CA 55.935 55.935 55.322 0.613 RESID 54 (A): CB 17.757 17.757 17.807 -0.050 RESID 54 (A): H 8.237 8.237 8.633 -0.396 RESID 55 (A): N 118.798 118.798 120.496 -1.698 RESID 55 (A): HA 4.294 4.294 3.975 0.319 RESID 55 (A): C 180.737 180.737 179.507 1.230 RESID 55 (A): CA 54.997 54.997 54.568 0.429 RESID 55 (A): CB 18.034 18.034 18.264 -0.230 RESID 55 (A): H 7.852 7.852 7.714 0.138 RESID 56 (E): N 119.441 119.441 120.005 -0.564 RESID 56 (E): HA 4.307 4.307 3.880 0.427 RESID 56 (E): C 180.105 180.105 178.960 1.145 RESID 56 (E): CA 59.537 59.537 59.006 0.531 RESID 56 (E): CB 29.437 29.437 29.789 -0.352 RESID 56 (E): H 7.884 7.884 7.648 0.236 RESID 57 (L): N 121.936 121.936 119.187 2.749 RESID 57 (L): HA 3.921 3.921 4.390 -0.469 RESID 57 (L): C 178.628 178.628 179.407 -0.779 RESID 57 (L): CA 58.266 58.266 59.044 -0.777 RESID 57 (L): CB 42.326 42.326 42.112 0.214 RESID 57 (L): H 8.620 8.620 8.550 0.070 RESID 58 (E): N 119.453 119.453 118.063 1.390 RESID 58 (E): HA 4.021 4.021 3.891 0.130 RESID 58 (E): C 179.471 179.471 179.113 0.358 RESID 58 (E): CA 59.998 59.998 59.179 0.819 RESID 58 (E): CB 29.703 29.703 28.871 0.832 RESID 58 (E): H 8.481 8.481 8.191 0.290 RESID 59 (D): N 117.533 117.533 119.819 -2.286 RESID 59 (D): HA 4.475 4.475 4.313 0.162 RESID 59 (D): C 177.832 177.832 178.150 -0.318 RESID 59 (D): CA 56.730 56.730 56.555 0.175 RESID 59 (D): CB 41.579 41.579 40.583 0.996 RESID 59 (D): H 7.768 7.768 7.884 -0.116 RESID 60 (H): N 116.220 116.220 117.717 -1.497 RESID 60 (H): HA 4.407 4.407 4.411 -0.004 RESID 60 (H): C 175.797 175.797 176.103 -0.306 RESID 60 (H): CA 58.155 58.155 58.146 0.009 RESID 60 (H): CB 29.910 29.910 30.152 -0.242 RESID 60 (H): H 8.276 8.276 7.781 0.495 RESID 61 (L): N 115.186 115.186 118.066 -2.880 RESID 61 (L): HA 4.182 4.182 4.200 -0.018 RESID 61 (L): C 175.794 175.794 176.267 -0.473 RESID 61 (L): CA 54.363 54.363 53.972 0.391 RESID 61 (L): CB 43.226 43.226 41.203 2.022 RESID 61 (L): H 8.210 8.210 7.211 0.999 RESID 62 (D): N 119.028 119.028 117.882 1.146 RESID 62 (D): HA 4.429 4.429 4.254 0.175 RESID 62 (D): C 174.610 174.610 174.883 -0.273 RESID 62 (D): CA 54.914 54.914 55.521 -0.607 RESID 62 (D): CB 39.379 39.379 39.031 0.348 RESID 62 (D): H 8.019 8.019 7.870 0.149 RESID 63 (V): N 110.967 110.967 114.343 -3.376 RESID 63 (V): HA 4.526 4.526 4.464 0.062 RESID 63 (V): C 174.227 174.227 173.975 0.252 RESID 63 (V): CA 59.196 59.196 59.610 -0.414 RESID 63 (V): CB 35.518 35.518 35.632 -0.114 RESID 63 (V): H 7.394 7.394 7.786 -0.392 RESID 64 (S): N 116.252 116.252 117.038 -0.786 RESID 64 (S): HA 4.648 4.648 4.845 -0.197 RESID 64 (S): C 174.091 174.091 173.775 0.316 RESID 64 (S): CA 57.416 57.416 56.892 0.524 RESID 64 (S): CB 63.835 63.835 63.330 0.505 RESID 64 (S): H 8.214 8.214 8.282 -0.068 RESID 65 (L): N 125.917 125.917 126.987 -1.070 RESID 65 (L): HA 4.548 4.548 4.877 -0.329 RESID 65 (L): C 175.819 175.819 176.359 -0.540 RESID 65 (L): CA 53.530 53.530 53.913 -0.384 RESID 65 (L): CB 44.310 44.310 42.978 1.331 RESID 65 (L): H 9.101 9.101 8.294 0.807 RESID 66 (D): N 124.439 124.439 119.239 5.200 RESID 66 (D): HA 4.812 4.812 5.014 -0.202 RESID 66 (D): C 175.761 175.761 175.938 -0.177 RESID 66 (D): CA 51.788 51.788 52.033 -0.245 RESID 66 (D): CB 42.170 42.170 42.784 -0.614 RESID 66 (D): H 8.514 8.514 8.369 0.145 RESID 67 (P): HA 4.215 4.215 4.299 -0.084 RESID 67 (P): C 177.725 177.725 178.372 -0.647 RESID 67 (P): CA 64.891 64.891 65.583 -0.692 RESID 67 (P): CB 32.124 32.124 31.930 0.194 RESID 68 (T): N 110.689 110.689 112.815 -2.126 RESID 68 (T): HA 4.340 4.340 4.288 0.052 RESID 68 (T): C 175.675 175.675 176.019 -0.344 RESID 68 (T): CA 64.362 64.362 64.652 -0.290 RESID 68 (T): CB 69.016 69.016 68.718 0.298 RESID 68 (T): H 8.459 8.459 8.351 0.108 RESID 69 (L): N 122.728 122.728 120.515 2.213 RESID 69 (L): HA 4.211 4.211 4.027 0.184 RESID 69 (L): C 178.891 178.891 177.939 0.952 RESID 69 (L): CA 58.293 58.293 56.957 1.336 RESID 69 (L): CB 42.727 42.727 41.929 0.798 RESID 69 (L): H 7.808 7.808 7.409 0.399 RESID 70 (I): N 115.781 115.781 118.378 -2.597 RESID 70 (I): HA 3.728 3.728 3.528 0.200 RESID 70 (I): C 175.998 175.998 177.061 -1.063 RESID 70 (I): CA 63.215 63.215 65.393 -2.178 RESID 70 (I): CB 37.580 37.580 37.747 -0.167 RESID 70 (I): H 7.651 7.651 7.450 0.201 RESID 71 (W): N 118.548 118.548 115.733 2.815 RESID 71 (W): HA 4.501 4.501 4.406 0.095 RESID 71 (W): C 177.869 177.869 176.671 1.198 RESID 71 (W): CA 57.874 57.874 57.379 0.495 RESID 71 (W): CB 29.419 29.419 29.362 0.057 RESID 71 (W): H 7.207 7.207 7.324 -0.117 RESID 72 (D): N 116.858 116.858 118.734 -1.876 RESID 72 (D): HA 4.465 4.465 4.616 -0.151 RESID 72 (D): C 176.148 176.148 176.935 -0.787 RESID 72 (D): CA 55.103 55.103 55.357 -0.254 RESID 72 (D): CB 40.701 40.701 41.754 -1.053 RESID 72 (D): H 8.070 8.070 7.849 0.221 RESID 73 (H): N 116.676 116.676 117.245 -0.569 RESID 73 (H): HA 4.967 4.967 5.017 -0.050 RESID 73 (H): C 171.662 171.662 173.868 -2.206 RESID 73 (H): CA 53.085 53.085 52.029 1.056 RESID 73 (H): CB 28.462 28.462 28.402 0.060 RESID 73 (H): H 7.550 7.550 7.736 -0.186 RESID 74 (P): HA 4.744 4.744 4.408 0.336 RESID 74 (P): C 176.973 176.973 176.625 0.348 RESID 74 (P): CA 65.121 65.121 63.765 1.356 RESID 74 (P): CB 31.743 31.743 32.614 -0.871 RESID 75 (T): N 109.710 109.710 107.814 1.896 RESID 75 (T): HA 4.799 4.799 4.799 0.000 RESID 75 (T): C 174.104 174.104 175.151 -1.047 RESID 75 (T): CA 58.430 58.430 59.041 -0.611 RESID 75 (T): CB 71.148 71.148 71.860 -0.712 RESID 75 (T): H 7.495 7.495 7.416 0.079 RESID 76 (I): N 123.173 123.173 125.119 -1.946 RESID 76 (I): HA 3.722 3.722 3.634 0.088 RESID 76 (I): C 179.258 179.258 177.215 2.043 RESID 76 (I): CA 65.894 65.894 65.181 0.713 RESID 76 (I): CB 37.014 37.014 37.703 -0.689 RESID 76 (I): H 9.386 9.386 8.894 0.492 RESID 77 (D): N 123.849 123.849 119.804 4.045 RESID 77 (D): HA 4.338 4.338 4.189 0.149 RESID 77 (D): C 178.211 178.211 177.507 0.704 RESID 77 (D): CA 58.388 58.388 57.836 0.552 RESID 77 (D): CB 40.090 40.090 40.532 -0.442 RESID 77 (D): H 9.561 9.561 7.966 1.595 RESID 78 (A): N 123.718 123.718 121.713 2.005 RESID 78 (A): HA 4.183 4.183 3.967 0.216 RESID 78 (A): C 180.705 180.705 179.525 1.180 RESID 78 (A): CA 54.837 54.837 54.955 -0.118 RESID 78 (A): CB 18.918 18.918 18.614 0.304 RESID 78 (A): H 8.441 8.441 7.347 1.094 RESID 79 (L): N 121.699 121.699 119.731 1.968 RESID 79 (L): HA 3.955 3.955 4.034 -0.079 RESID 79 (L): C 178.243 178.243 179.077 -0.834 RESID 79 (L): CA 58.153 58.153 57.483 0.670 RESID 79 (L): CB 41.845 41.845 40.886 0.959 RESID 79 (L): H 8.961 8.961 8.239 0.722 RESID 80 (S): N 113.533 113.533 115.417 -1.884 RESID 80 (S): HA 4.477 4.477 4.149 0.328 RESID 80 (S): C 175.479 175.479 176.796 -1.317 RESID 80 (S): CA 58.342 58.342 62.399 -4.057 RESID 80 (S): CB 62.825 62.825 63.003 -0.178 RESID 80 (S): H 8.573 8.573 9.093 -0.520 RESID 81 (T): N 117.244 117.244 118.475 -1.231 RESID 81 (T): HA 4.202 4.202 3.964 0.238 RESID 81 (T): C 176.420 176.420 176.369 0.051 RESID 81 (T): CA 68.943 68.943 66.702 2.241 RESID 81 (T): CB 66.779 66.779 68.625 -1.846 RESID 81 (T): H 7.717 7.717 7.899 -0.182 RESID 82 (A): N 123.805 123.805 124.283 -0.478 RESID 82 (A): HA 4.046 4.046 4.117 -0.071 RESID 82 (A): C 180.264 180.264 179.736 0.528 RESID 82 (A): CA 54.738 54.738 55.033 -0.295 RESID 82 (A): CB 17.419 17.419 18.101 -0.682 RESID 82 (A): H 7.807 7.807 7.872 -0.065 RESID 83 (L): N 118.447 118.447 120.393 -1.946 RESID 83 (L): HA 3.924 3.924 4.150 -0.226 RESID 83 (L): C 178.602 178.602 179.253 -0.651 RESID 83 (L): CA 57.688 57.688 57.642 0.046 RESID 83 (L): CB 42.501 42.501 41.204 1.297 RESID 83 (L): H 8.296 8.296 8.277 0.019 RESID 84 (V): N 117.009 117.009 118.017 -1.008 RESID 84 (V): HA 3.605 3.605 3.682 -0.077 RESID 84 (V): C 177.903 177.903 177.590 0.313 RESID 84 (V): CA 66.418 66.418 65.224 1.194 RESID 84 (V): CB 31.357 31.357 31.776 -0.419 RESID 84 (V): H 7.891 7.891 8.367 -0.476 RESID 85 (A): N 120.913 120.913 122.564 -1.651 RESID 85 (A): HA 4.170 4.170 4.014 0.156 RESID 85 (A): C 179.937 179.937 179.518 0.419 RESID 85 (A): CA 54.618 54.618 55.243 -0.625 RESID 85 (A): CB 18.111 18.111 18.037 0.074 RESID 85 (A): H 7.479 7.479 7.785 -0.306 RESID 86 (E): N 116.850 116.850 118.529 -1.679 RESID 86 (E): HA 4.182 4.182 4.048 0.134 RESID 86 (E): C 178.085 178.085 177.738 0.347 RESID 86 (E): CA 57.388 57.388 58.637 -1.249 RESID 86 (E): CB 29.520 29.520 29.063 0.457 RESID 86 (E): H 7.705 7.705 7.991 -0.286 RESID 87 (L): N 119.107 119.107 117.885 1.222 RESID 87 (L): HA 4.188 4.188 4.269 -0.081 RESID 87 (L): C 177.554 177.554 177.429 0.125 RESID 87 (L): CA 56.027 56.027 55.577 0.450 RESID 87 (L): CB 42.003 42.003 42.193 -0.190 RESID 87 (L): H 7.832 7.832 7.478 0.354 RESID 88 (R): N 119.046 119.046 119.854 -0.808 RESID 88 (R): HA 4.336 4.336 4.348 -0.012 RESID 88 (R): C 176.360 176.360 176.626 -0.266 RESID 88 (R): CA 56.529 56.529 56.887 -0.358 RESID 88 (R): CB 30.599 30.599 30.700 -0.101 RESID 88 (R): H 7.922 7.922 7.957 -0.035 RESID 89 (S): N 116.398 116.398 114.920 1.478 RESID 89 (S): HA 4.441 4.441 4.680 -0.239 RESID 89 (S): C 173.377 173.377 174.754 -1.377 RESID 89 (S): CA 58.396 58.396 57.897 0.499 RESID 89 (S): CB 64.055 64.055 63.002 1.053 RESID 89 (S): H 8.051 8.051 8.226 -0.175 N HA C CA CB H RESID 4 (S): 2.663 0.181 0.955 -0.322 -0.084 0.587 RESID 5 (D): 0.027 -0.058 -0.438 0.321 0.383 0.129 RESID 6 (L): 1.407 -0.152 1.264 -1.441 -0.161 0.253 RESID 7 (S): 7.157 -0.142 0.504 0.859 -0.980 0.520 RESID 8 (T): -0.021 0.589 -0.046 -2.385 1.508 -0.534 RESID 9 (A): 3.564 0.165 0.422 -0.374 -1.245 0.871 RESID 10 (P): ----- 0.095 0.345 0.057 -0.343 ----- RESID 11 (T): -6.958 -0.217 -0.598 -0.269 -0.362 -0.891 RESID 12 (L): -1.717 0.005 0.303 -0.812 0.645 -0.102 RESID 13 (D): -1.587 -0.071 -0.635 0.027 0.991 -0.447 RESID 14 (S): -1.001 0.087 0.908 -0.494 -0.255 -0.019 RESID 15 (L): 1.322 -0.045 -0.831 0.325 0.613 -0.217 RESID 16 (R): -0.616 -0.064 -0.708 1.796 0.761 0.169 RESID 17 (V): 0.806 -0.213 0.461 0.386 1.217 -0.237 RESID 18 (W): -2.046 -0.141 1.817 1.920 0.767 -0.153 RESID 19 (L): -1.348 1.493 -0.119 0.702 2.116 1.737 RESID 20 (V): 0.720 -0.146 -0.135 1.310 -0.427 0.836 RESID 21 (D): -1.599 -0.086 0.713 -0.214 0.326 -1.133 RESID 22 (C): 2.282 -0.256 1.581 -0.896 -0.098 0.184 RESID 23 (V): -0.730 -0.256 -0.255 -0.221 0.243 1.020 RESID 24 (A): -0.362 -0.231 0.446 0.651 -0.627 0.502 RESID 25 (G): 21.041 ----- 0.797 0.030 ----- 0.124 RESID 26 (H): -0.448 -0.011 -1.059 0.537 -0.929 0.069 RESID 27 (L): -1.933 -0.208 -1.452 -1.010 -0.456 -0.398 RESID 28 (G): 3.177 ----- -0.263 1.363 ----- -0.527 RESID 29 (L): -1.254 0.303 -0.830 -2.087 3.162 0.388 RESID 30 (D): -0.164 -0.178 1.000 -0.416 -0.379 -0.108 RESID 31 (A): -21.478 -0.341 -0.479 0.423 -0.051 0.367 RESID 32 (A): -2.931 -0.093 1.177 -0.611 0.229 -0.165 RESID 33 (T): -1.580 -0.307 -0.240 0.904 0.260 0.393 RESID 34 (I): -0.003 -0.357 -2.365 -1.881 -1.214 -0.689 RESID 35 (A): -10.555 0.410 0.790 -1.777 1.891 0.377 RESID 36 (T): -1.686 0.309 -1.807 -1.604 -1.340 0.476 RESID 37 (D): -1.154 0.050 -1.194 -2.347 -0.389 0.248 RESID 38 (L): -0.466 0.303 -0.849 -0.736 0.341 -0.837 RESID 39 (P): ----- -0.334 1.224 0.757 -0.298 ----- RESID 40 (L): 9.022 0.698 1.336 0.318 2.063 1.192 RESID 41 (T): -0.267 0.355 1.736 -1.024 -0.060 -0.058 RESID 42 (S): 1.036 0.204 -1.849 0.537 0.068 0.605 RESID 43 (Y): -0.613 0.334 -1.728 0.333 1.326 0.165 RESID 44 (G): 20.710 ----- 0.107 -0.945 ----- -0.667 RESID 45 (L): 2.395 -0.274 -2.248 2.121 -0.153 -0.212 RESID 46 (D): 3.358 0.282 -0.576 -1.488 0.540 -0.569 RESID 47 (S): -0.869 -0.155 -0.488 0.744 -0.559 0.075 RESID 48 (V): 4.820 -0.227 2.614 1.817 0.523 -0.474 RESID 49 (Y): -1.220 0.388 1.700 -1.385 0.743 1.159 RESID 50 (A): -1.434 -0.099 -0.426 0.839 0.657 0.726 RESID 51 (L): -2.376 0.206 1.137 -0.232 -0.232 0.216 RESID 52 (S): 1.344 0.212 0.042 0.543 0.153 0.197 RESID 53 (I): 0.008 -0.021 -0.515 0.642 1.164 -0.325 RESID 54 (A): -0.513 0.035 -0.600 0.613 -0.050 -0.396 RESID 55 (A): -1.698 0.319 1.230 0.429 -0.230 0.138 RESID 56 (E): -0.564 0.427 1.145 0.531 -0.352 0.236 RESID 57 (L): 2.749 -0.469 -0.779 -0.777 0.214 0.070 RESID 58 (E): 1.390 0.130 0.358 0.819 0.832 0.290 RESID 59 (D): -2.286 0.162 -0.318 0.175 0.996 -0.116 RESID 60 (H): -1.497 -0.004 -0.306 0.009 -0.242 0.495 RESID 61 (L): -2.880 -0.018 -0.473 0.391 2.022 0.999 RESID 62 (D): 1.146 0.175 -0.273 -0.607 0.348 0.149 RESID 63 (V): -3.376 0.062 0.252 -0.414 -0.114 -0.392 RESID 64 (S): -0.786 -0.197 0.316 0.524 0.505 -0.068 RESID 65 (L): -1.070 -0.329 -0.540 -0.384 1.331 0.807 RESID 66 (D): 5.200 -0.202 -0.177 -0.245 -0.614 0.145 RESID 67 (P): ----- -0.084 -0.647 -0.692 0.194 ----- RESID 68 (T): -2.126 0.052 -0.344 -0.290 0.298 0.108 RESID 69 (L): 2.213 0.184 0.952 1.336 0.798 0.399 RESID 70 (I): -2.597 0.200 -1.063 -2.178 -0.167 0.201 RESID 71 (W): 2.815 0.095 1.198 0.495 0.057 -0.117 RESID 72 (D): -1.876 -0.151 -0.787 -0.254 -1.053 0.221 RESID 73 (H): -0.569 -0.050 -2.206 1.056 0.060 -0.186 RESID 74 (P): ----- 0.336 0.348 1.356 -0.871 ----- RESID 75 (T): 1.896 0.000 -1.047 -0.611 -0.712 0.079 RESID 76 (I): -1.946 0.088 2.043 0.713 -0.689 0.492 RESID 77 (D): 4.045 0.149 0.704 0.552 -0.442 1.595 RESID 78 (A): 2.005 0.216 1.180 -0.118 0.304 1.094 RESID 79 (L): 1.968 -0.079 -0.834 0.670 0.959 0.722 RESID 80 (S): -1.884 0.328 -1.317 -4.057 -0.178 -0.520 RESID 81 (T): -1.231 0.238 0.051 2.241 -1.846 -0.182 RESID 82 (A): -0.478 -0.071 0.528 -0.295 -0.682 -0.065 RESID 83 (L): -1.946 -0.226 -0.651 0.046 1.297 0.019 RESID 84 (V): -1.008 -0.077 0.313 1.194 -0.419 -0.476 RESID 85 (A): -1.651 0.156 0.419 -0.625 0.074 -0.306 RESID 86 (E): -1.679 0.134 0.347 -1.249 0.457 -0.286 RESID 87 (L): 1.222 -0.081 0.125 0.450 -0.190 0.354 RESID 88 (R): -0.808 -0.012 -0.266 -0.358 -0.101 -0.035 RESID 89 (S): 1.478 -0.239 -1.377 0.499 1.053 -0.175 DATA CS_STAT_INFO N RMS: 4.821 ppm Count: 82 Average Difference: -0.148 +/- 4.848 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 90 Average Difference: -0.061 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 1.011 ppm Count: 87 Average Difference: 0.015 +/- 1.016 ppm DATA CS_STAT_INFO CA RMS: 1.092 ppm Count: 87 Average Difference: 0.055 +/- 1.097 ppm DATA CS_STAT_INFO CB RMS: 0.878 ppm Count: 84 Average Difference: -0.163 +/- 0.868 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 82 Average Difference: -0.123 +/- 0.539 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.433 4.433 4.607 -0.174 RESID 3 (M): C 176.329 176.329 176.457 -0.128 RESID 3 (M): CA 55.845 55.845 54.466 1.379 RESID 3 (M): CB 32.364 32.364 34.942 -2.578 RESID 4 (S): N 116.189 116.189 118.462 -2.273 RESID 4 (S): HA 4.405 4.405 4.276 0.129 RESID 4 (S): C 174.319 174.319 174.053 0.266 RESID 4 (S): CA 58.848 58.848 60.237 -1.389 RESID 4 (S): CB 63.741 63.741 63.328 0.413 RESID 4 (S): H 8.371 8.371 8.731 -0.360 RESID 5 (D): N 121.631 121.631 118.805 2.826 RESID 5 (D): HA 4.631 4.631 4.378 0.253 RESID 5 (D): C 176.127 176.127 175.155 0.972 RESID 5 (D): CA 54.410 54.410 54.834 -0.424 RESID 5 (D): CB 41.073 41.073 39.203 1.869 RESID 5 (D): H 8.350 8.350 8.405 -0.055 RESID 6 (L): N 122.230 122.230 117.855 4.375 RESID 6 (L): HA 4.325 4.325 3.998 0.327 RESID 6 (L): C 177.530 177.530 175.924 1.606 RESID 6 (L): CA 55.216 55.216 55.198 0.018 RESID 6 (L): CB 41.936 41.936 42.843 -0.907 RESID 6 (L): H 8.136 8.136 7.754 0.382 RESID 7 (S): N 117.472 117.472 117.269 0.203 RESID 7 (S): HA 4.394 4.394 4.386 0.008 RESID 7 (S): C 174.615 174.615 175.121 -0.506 RESID 7 (S): CA 58.950 58.950 59.328 -0.378 RESID 7 (S): CB 63.710 63.710 63.811 -0.101 RESID 7 (S): H 8.407 8.407 8.274 0.133 RESID 8 (T): N 113.875 113.875 111.893 1.982 RESID 8 (T): HA 4.566 4.566 4.287 0.279 RESID 8 (T): C 173.995 173.995 173.295 0.700 RESID 8 (T): CA 61.772 61.772 62.279 -0.507 RESID 8 (T): CB 69.595 69.595 69.220 0.375 RESID 8 (T): H 7.920 7.920 8.118 -0.198 RESID 9 (A): N 126.484 126.484 123.229 3.255 RESID 9 (A): HA 4.537 4.537 4.646 -0.109 RESID 9 (A): C 174.855 174.855 175.378 -0.523 RESID 9 (A): CA 50.848 50.848 49.610 1.238 RESID 9 (A): CB 18.062 18.062 19.316 -1.254 RESID 9 (A): H 8.177 8.177 7.439 0.738 RESID 10 (P): HA 4.538 4.538 4.435 0.103 RESID 10 (P): C 176.362 176.362 176.047 0.315 RESID 10 (P): CA 62.879 62.879 62.546 0.333 RESID 10 (P): CB 31.840 31.840 32.318 -0.478 RESID 11 (T): N 110.399 110.399 115.061 -4.662 RESID 11 (T): HA 4.399 4.399 4.575 -0.176 RESID 11 (T): C 175.097 175.097 175.721 -0.624 RESID 11 (T): CA 60.273 60.273 60.871 -0.598 RESID 11 (T): CB 71.369 71.369 71.283 0.086 RESID 11 (T): H 7.945 7.945 8.407 -0.462 RESID 12 (L): N 122.488 122.488 124.303 -1.815 RESID 12 (L): HA 3.922 3.922 3.925 -0.003 RESID 12 (L): C 178.399 178.399 178.114 0.285 RESID 12 (L): CA 58.947 58.947 59.029 -0.082 RESID 12 (L): CB 42.006 42.006 41.389 0.618 RESID 12 (L): H 8.802 8.802 8.914 -0.112 RESID 13 (D): N 115.249 115.249 117.099 -1.850 RESID 13 (D): HA 4.406 4.406 4.508 -0.102 RESID 13 (D): C 178.443 178.443 179.128 -0.685 RESID 13 (D): CA 57.507 57.507 57.453 0.055 RESID 13 (D): CB 40.704 40.704 39.808 0.896 RESID 13 (D): H 8.316 8.316 8.713 -0.397 RESID 14 (S): N 115.362 115.362 116.923 -1.561 RESID 14 (S): HA 4.327 4.327 4.279 0.048 RESID 14 (S): C 177.578 177.578 176.848 0.730 RESID 14 (S): CA 61.326 61.326 61.574 -0.248 RESID 14 (S): CB 62.795 62.795 63.155 -0.360 RESID 14 (S): H 7.997 7.997 8.100 -0.103 RESID 15 (L): N 125.243 125.243 124.331 0.912 RESID 15 (L): HA 4.354 4.354 4.470 -0.116 RESID 15 (L): C 178.061 178.061 178.743 -0.682 RESID 15 (L): CA 57.951 57.951 57.547 0.404 RESID 15 (L): CB 42.171 42.171 41.228 0.943 RESID 15 (L): H 8.351 8.351 8.207 0.144 RESID 16 (R): N 119.501 119.501 120.050 -0.549 RESID 16 (R): HA 3.894 3.894 3.916 -0.022 RESID 16 (R): C 177.873 177.873 178.467 -0.594 RESID 16 (R): CA 61.062 61.062 59.560 1.502 RESID 16 (R): CB 30.629 30.629 29.951 0.678 RESID 16 (R): H 8.492 8.492 8.139 0.353 RESID 17 (V): N 116.369 116.369 115.214 1.155 RESID 17 (V): HA 3.625 3.625 3.753 -0.128 RESID 17 (V): C 177.909 177.909 177.453 0.456 RESID 17 (V): CA 66.311 66.311 65.827 0.484 RESID 17 (V): CB 32.004 32.004 31.291 0.713 RESID 17 (V): H 7.669 7.669 7.893 -0.224 RESID 18 (W): N 120.931 120.931 122.114 -1.183 RESID 18 (W): HA 4.105 4.105 4.253 -0.148 RESID 18 (W): C 179.322 179.322 177.737 1.585 RESID 18 (W): CA 62.090 62.090 59.809 2.281 RESID 18 (W): CB 29.281 29.281 28.781 0.500 RESID 18 (W): H 7.897 7.897 8.172 -0.275 RESID 19 (L): N 119.716 119.716 120.785 -1.069 RESID 19 (L): HA 3.792 3.792 2.434 1.358 RESID 19 (L): C 178.608 178.608 178.675 -0.067 RESID 19 (L): CA 58.306 58.306 57.304 1.002 RESID 19 (L): CB 43.542 43.542 41.406 2.136 RESID 19 (L): H 9.081 9.081 7.437 1.644 RESID 20 (V): N 120.030 120.030 119.139 0.891 RESID 20 (V): HA 3.255 3.255 3.479 -0.224 RESID 20 (V): C 177.019 177.019 177.005 0.014 RESID 20 (V): CA 67.717 67.717 66.727 0.991 RESID 20 (V): CB 31.267 31.267 31.896 -0.629 RESID 20 (V): H 8.352 8.352 7.606 0.746 RESID 21 (D): N 118.576 118.576 120.094 -1.518 RESID 21 (D): HA 4.194 4.194 4.303 -0.109 RESID 21 (D): C 179.001 179.001 178.080 0.921 RESID 21 (D): CA 57.423 57.423 57.144 0.279 RESID 21 (D): CB 40.153 40.153 40.153 0.000 RESID 21 (D): H 7.483 7.483 8.475 -0.992 RESID 22 (C): N 121.824 121.824 118.721 3.103 RESID 22 (C): HA 3.764 3.764 4.150 -0.386 RESID 22 (C): C 178.089 178.089 176.961 1.128 RESID 22 (C): CA 61.882 61.882 62.605 -0.723 RESID 22 (C): CB 26.883 26.883 27.307 -0.424 RESID 22 (C): H 8.203 8.203 8.071 0.132 RESID 23 (V): N 120.075 120.075 120.258 -0.183 RESID 23 (V): HA 3.355 3.355 3.580 -0.225 RESID 23 (V): C 177.280 177.280 178.154 -0.874 RESID 23 (V): CA 67.315 67.315 66.349 0.966 RESID 23 (V): CB 31.574 31.574 30.844 0.730 RESID 23 (V): H 8.716 8.716 7.726 0.990 RESID 24 (A): N 121.336 121.336 122.627 -1.291 RESID 24 (A): HA 3.617 3.617 4.090 -0.473 RESID 24 (A): C 180.241 180.241 180.268 -0.027 RESID 24 (A): CA 56.165 56.165 55.388 0.777 RESID 24 (A): CB 17.269 17.269 18.242 -0.973 RESID 24 (A): H 8.720 8.720 8.275 0.445 RESID 25 (G): N 127.230 127.230 106.779 20.451 RESID 25 (G): C 176.751 176.751 175.871 0.880 RESID 25 (G): CA 46.725 46.725 46.569 0.156 RESID 25 (G): H 7.999 7.999 7.969 0.030 RESID 26 (H): N 118.391 118.391 119.859 -1.468 RESID 26 (H): HA 4.320 4.320 4.428 -0.108 RESID 26 (H): C 176.194 176.194 176.781 -0.587 RESID 26 (H): CA 59.195 59.195 58.113 1.082 RESID 26 (H): CB 29.148 29.148 30.055 -0.907 RESID 26 (H): H 7.777 7.777 8.104 -0.327 RESID 27 (L): N 115.175 115.175 117.944 -2.769 RESID 27 (L): HA 4.050 4.050 4.052 -0.002 RESID 27 (L): C 176.896 176.896 176.889 0.007 RESID 27 (L): CA 54.956 54.956 55.363 -0.407 RESID 27 (L): CB 42.363 42.363 43.425 -1.062 RESID 27 (L): H 7.955 7.955 8.368 -0.413 RESID 28 (G): N 109.489 109.489 107.971 1.518 RESID 28 (G): C 174.510 174.510 173.226 1.284 RESID 28 (G): CA 46.760 46.760 45.053 1.708 RESID 28 (G): H 7.768 7.768 8.018 -0.250 RESID 29 (L): N 118.747 118.747 119.629 -0.882 RESID 29 (L): HA 4.595 4.595 4.482 0.113 RESID 29 (L): C 175.604 175.604 175.174 0.430 RESID 29 (L): CA 52.510 52.510 53.275 -0.765 RESID 29 (L): CB 45.600 45.600 45.925 -0.325 RESID 29 (L): H 7.883 7.883 7.955 -0.072 RESID 30 (D): N 119.300 119.300 120.693 -1.393 RESID 30 (D): HA 4.483 4.483 4.584 -0.101 RESID 30 (D): C 178.020 178.020 176.804 1.216 RESID 30 (D): CA 53.754 53.754 54.712 -0.958 RESID 30 (D): CB 41.508 41.508 42.127 -0.619 RESID 30 (D): H 8.339 8.339 8.474 -0.135 RESID 31 (A): N 107.440 107.440 130.207 -22.767 RESID 31 (A): HA 3.628 3.628 4.001 -0.373 RESID 31 (A): C 178.446 178.446 178.900 -0.454 RESID 31 (A): CA 55.454 55.454 54.915 0.539 RESID 31 (A): CB 18.717 18.717 18.629 0.088 RESID 31 (A): H 9.073 9.073 8.754 0.319 RESID 32 (A): N 117.027 117.027 119.536 -2.509 RESID 32 (A): HA 4.124 4.124 4.219 -0.095 RESID 32 (A): C 178.812 178.812 177.494 1.318 RESID 32 (A): CA 53.841 53.841 54.420 -0.579 RESID 32 (A): CB 18.597 18.597 18.386 0.211 RESID 32 (A): H 8.371 8.371 8.569 -0.198 RESID 33 (T): N 107.351 107.351 108.165 -0.814 RESID 33 (T): HA 4.314 4.314 4.593 -0.279 RESID 33 (T): C 174.256 174.256 174.278 -0.022 RESID 33 (T): CA 61.934 61.934 61.086 0.848 RESID 33 (T): CB 69.812 69.812 69.564 0.247 RESID 33 (T): H 7.870 7.870 7.620 0.250 RESID 34 (I): N 122.110 122.110 121.865 0.245 RESID 34 (I): HA 3.641 3.641 4.027 -0.386 RESID 34 (I): C 174.236 174.236 176.521 -2.285 RESID 34 (I): CA 60.686 60.686 62.656 -1.970 RESID 34 (I): CB 36.987 36.987 38.288 -1.301 RESID 34 (I): H 7.006 7.006 7.798 -0.792 RESID 35 (A): N 107.070 107.070 117.294 -10.224 RESID 35 (A): HA 4.763 4.763 4.343 0.420 RESID 35 (A): C 179.475 179.475 178.771 0.704 RESID 35 (A): CA 50.806 50.806 52.177 -1.371 RESID 35 (A): CB 20.294 20.294 18.922 1.372 RESID 35 (A): H 8.445 8.445 8.149 0.296 RESID 36 (T): N 112.131 112.131 115.218 -3.087 RESID 36 (T): HA 4.124 4.124 3.892 0.232 RESID 36 (T): C 173.072 173.072 175.011 -1.939 RESID 36 (T): CA 64.129 64.129 66.130 -2.001 RESID 36 (T): CB 67.363 67.363 68.445 -1.083 RESID 36 (T): H 9.005 9.005 8.568 0.437 RESID 37 (D): N 116.976 116.976 117.947 -0.971 RESID 37 (D): HA 4.752 4.752 4.647 0.105 RESID 37 (D): C 175.440 175.440 176.258 -0.818 RESID 37 (D): CA 52.265 52.265 54.184 -1.919 RESID 37 (D): CB 40.676 40.676 40.454 0.222 RESID 37 (D): H 8.599 8.599 8.656 -0.057 RESID 38 (L): N 120.576 120.576 122.037 -1.461 RESID 38 (L): HA 4.966 4.966 4.772 0.194 RESID 38 (L): C 174.342 174.342 175.210 -0.868 RESID 38 (L): CA 51.765 51.765 51.862 -0.097 RESID 38 (L): CB 43.470 43.470 42.605 0.865 RESID 38 (L): H 6.888 6.888 7.782 -0.894 RESID 39 (P): HA 4.326 4.326 4.574 -0.248 RESID 39 (P): C 179.463 179.463 177.897 1.566 RESID 39 (P): CA 62.686 62.686 62.023 0.663 RESID 39 (P): CB 32.013 32.013 32.358 -0.344 RESID 40 (L): N 124.956 124.956 115.614 9.342 RESID 40 (L): HA 4.293 4.293 4.077 0.216 RESID 40 (L): C 179.437 179.437 178.438 0.999 RESID 40 (L): CA 57.933 57.933 57.889 0.044 RESID 40 (L): CB 42.555 42.555 40.539 2.016 RESID 40 (L): H 9.138 9.138 7.864 1.274 RESID 41 (T): N 110.392 110.392 116.716 -6.324 RESID 41 (T): HA 4.291 4.291 4.032 0.259 RESID 41 (T): C 178.361 178.361 176.573 1.788 RESID 41 (T): CA 64.361 64.361 66.462 -2.101 RESID 41 (T): CB 68.141 68.141 68.358 -0.216 RESID 41 (T): H 8.111 8.111 8.351 -0.240 RESID 42 (S): N 119.740 119.740 117.970 1.770 RESID 42 (S): HA 4.271 4.271 4.077 0.194 RESID 42 (S): C 174.329 174.329 175.865 -1.536 RESID 42 (S): CA 61.374 61.374 61.028 0.346 RESID 42 (S): CB 62.709 62.709 62.457 0.252 RESID 42 (S): H 8.185 8.185 7.804 0.381 RESID 43 (Y): N 118.040 118.040 118.684 -0.644 RESID 43 (Y): HA 4.684 4.684 4.314 0.370 RESID 43 (Y): C 175.130 175.130 176.803 -1.673 RESID 43 (Y): CA 57.491 57.491 57.840 -0.349 RESID 43 (Y): CB 39.154 39.154 37.827 1.327 RESID 43 (Y): H 7.306 7.306 7.291 0.015 RESID 44 (G): N 128.440 128.440 107.731 20.709 RESID 44 (G): C 174.473 174.473 174.487 -0.014 RESID 44 (G): CA 44.749 44.749 45.707 -0.958 RESID 44 (G): H 7.581 7.581 8.304 -0.723 RESID 45 (L): N 119.632 119.632 117.565 2.067 RESID 45 (L): HA 4.062 4.062 4.377 -0.315 RESID 45 (L): C 174.242 174.242 176.679 -2.437 RESID 45 (L): CA 56.991 56.991 54.723 2.268 RESID 45 (L): CB 42.355 42.355 42.588 -0.233 RESID 45 (L): H 7.186 7.186 7.414 -0.228 RESID 46 (D): N 125.972 125.972 122.695 3.277 RESID 46 (D): HA 4.948 4.948 4.611 0.337 RESID 46 (D): C 176.681 176.681 177.638 -0.957 RESID 46 (D): CA 52.602 52.602 54.070 -1.468 RESID 46 (D): CB 42.627 42.627 42.269 0.358 RESID 46 (D): H 7.639 7.639 8.176 -0.537 RESID 47 (S): N 114.070 114.070 115.790 -1.720 RESID 47 (S): HA 4.258 4.258 4.485 -0.227 RESID 47 (S): C 175.752 175.752 176.467 -0.715 RESID 47 (S): CA 62.092 62.092 61.356 0.736 RESID 47 (S): CB 62.795 62.795 63.391 -0.596 RESID 47 (S): H 8.689 8.689 8.712 -0.023 RESID 48 (V): N 122.568 122.568 120.956 1.612 RESID 48 (V): HA 3.718 3.718 3.801 -0.083 RESID 48 (V): C 179.567 179.567 177.531 2.036 RESID 48 (V): CA 66.184 66.184 65.278 0.906 RESID 48 (V): CB 31.441 31.441 31.767 -0.326 RESID 48 (V): H 7.601 7.601 7.905 -0.304 RESID 49 (Y): N 120.689 120.689 120.907 -0.218 RESID 49 (Y): HA 4.449 4.449 4.109 0.340 RESID 49 (Y): C 178.575 178.575 176.912 1.663 RESID 49 (Y): CA 60.553 60.553 61.675 -1.123 RESID 49 (Y): CB 38.878 38.878 38.171 0.707 RESID 49 (Y): H 8.656 8.656 7.347 1.309 RESID 50 (A): N 120.368 120.368 121.599 -1.231 RESID 50 (A): HA 3.755 3.755 3.883 -0.128 RESID 50 (A): C 178.950 178.950 179.449 -0.499 RESID 50 (A): CA 55.923 55.923 55.035 0.888 RESID 50 (A): CB 18.301 18.301 17.629 0.672 RESID 50 (A): H 8.610 8.610 7.882 0.728 RESID 51 (L): N 117.217 117.217 117.926 -0.709 RESID 51 (L): HA 4.087 4.087 3.965 0.122 RESID 51 (L): C 179.836 179.836 178.702 1.134 RESID 51 (L): CA 57.982 57.982 58.135 -0.153 RESID 51 (L): CB 41.649 41.649 41.883 -0.234 RESID 51 (L): H 7.777 7.777 7.791 -0.014 RESID 52 (S): N 116.010 116.010 114.742 1.268 RESID 52 (S): HA 4.322 4.322 4.124 0.198 RESID 52 (S): C 177.047 177.047 176.639 0.408 RESID 52 (S): CA 61.819 61.819 61.416 0.403 RESID 52 (S): CB 62.775 62.775 62.757 0.018 RESID 52 (S): H 7.698 7.698 7.632 0.066 RESID 53 (I): N 122.233 122.233 121.852 0.381 RESID 53 (I): HA 3.568 3.568 3.647 -0.079 RESID 53 (I): C 177.401 177.401 177.840 -0.439 RESID 53 (I): CA 64.772 64.772 62.812 1.960 RESID 53 (I): CB 37.757 37.757 36.366 1.391 RESID 53 (I): H 8.123 8.123 8.328 -0.205 RESID 54 (A): N 121.615 121.615 121.886 -0.271 RESID 54 (A): HA 3.903 3.903 3.875 0.028 RESID 54 (A): C 178.862 178.862 179.401 -0.539 RESID 54 (A): CA 55.935 55.935 55.286 0.649 RESID 54 (A): CB 17.757 17.757 17.736 0.021 RESID 54 (A): H 8.237 8.237 8.136 0.101 RESID 55 (A): N 118.798 118.798 120.698 -1.900 RESID 55 (A): HA 4.294 4.294 3.892 0.402 RESID 55 (A): C 180.737 180.737 179.691 1.046 RESID 55 (A): CA 54.997 54.997 54.761 0.236 RESID 55 (A): CB 18.034 18.034 18.348 -0.314 RESID 55 (A): H 7.852 7.852 7.613 0.239 RESID 56 (E): N 119.441 119.441 119.562 -0.121 RESID 56 (E): HA 4.307 4.307 3.741 0.566 RESID 56 (E): C 180.105 180.105 179.007 1.098 RESID 56 (E): CA 59.537 59.537 59.090 0.447 RESID 56 (E): CB 29.437 29.437 29.457 -0.021 RESID 56 (E): H 7.884 7.884 7.771 0.113 RESID 57 (L): N 121.936 121.936 118.902 3.034 RESID 57 (L): HA 3.921 3.921 4.112 -0.191 RESID 57 (L): C 178.628 178.628 179.553 -0.925 RESID 57 (L): CA 58.266 58.266 58.141 0.125 RESID 57 (L): CB 42.326 42.326 41.996 0.330 RESID 57 (L): H 8.620 8.620 8.379 0.241 RESID 58 (E): N 119.453 119.453 118.161 1.292 RESID 58 (E): HA 4.021 4.021 3.900 0.121 RESID 58 (E): C 179.471 179.471 178.821 0.650 RESID 58 (E): CA 59.998 59.998 59.069 0.929 RESID 58 (E): CB 29.703 29.703 28.721 0.982 RESID 58 (E): H 8.481 8.481 8.111 0.370 RESID 59 (D): N 117.533 117.533 119.875 -2.342 RESID 59 (D): HA 4.475 4.475 4.339 0.136 RESID 59 (D): C 177.832 177.832 178.528 -0.696 RESID 59 (D): CA 56.730 56.730 56.475 0.255 RESID 59 (D): CB 41.579 41.579 40.561 1.018 RESID 59 (D): H 7.768 7.768 7.900 -0.132 RESID 60 (H): N 116.220 116.220 118.588 -2.368 RESID 60 (H): HA 4.407 4.407 4.329 0.078 RESID 60 (H): C 175.797 175.797 176.286 -0.489 RESID 60 (H): CA 58.155 58.155 57.939 0.216 RESID 60 (H): CB 29.910 29.910 29.665 0.245 RESID 60 (H): H 8.276 8.276 7.698 0.578 RESID 61 (L): N 115.186 115.186 118.593 -3.407 RESID 61 (L): HA 4.182 4.182 4.290 -0.108 RESID 61 (L): C 175.794 175.794 176.154 -0.360 RESID 61 (L): CA 54.363 54.363 54.062 0.301 RESID 61 (L): CB 43.226 43.226 40.736 2.490 RESID 61 (L): H 8.210 8.210 7.243 0.967 RESID 62 (D): N 119.028 119.028 118.979 0.049 RESID 62 (D): HA 4.429 4.429 4.294 0.135 RESID 62 (D): C 174.610 174.610 175.184 -0.574 RESID 62 (D): CA 54.914 54.914 55.652 -0.738 RESID 62 (D): CB 39.379 39.379 39.325 0.054 RESID 62 (D): H 8.019 8.019 7.663 0.356 RESID 63 (V): N 110.967 110.967 113.290 -2.323 RESID 63 (V): HA 4.526 4.526 4.387 0.139 RESID 63 (V): C 174.227 174.227 173.802 0.425 RESID 63 (V): CA 59.196 59.196 59.560 -0.364 RESID 63 (V): CB 35.518 35.518 35.829 -0.311 RESID 63 (V): H 7.394 7.394 7.829 -0.435 RESID 64 (S): N 116.252 116.252 115.801 0.451 RESID 64 (S): HA 4.648 4.648 4.877 -0.229 RESID 64 (S): C 174.091 174.091 173.792 0.299 RESID 64 (S): CA 57.416 57.416 56.819 0.597 RESID 64 (S): CB 63.835 63.835 64.664 -0.829 RESID 64 (S): H 8.214 8.214 7.832 0.382 RESID 65 (L): N 125.917 125.917 124.876 1.041 RESID 65 (L): HA 4.548 4.548 4.819 -0.271 RESID 65 (L): C 175.819 175.819 176.483 -0.664 RESID 65 (L): CA 53.530 53.530 53.986 -0.457 RESID 65 (L): CB 44.310 44.310 43.609 0.701 RESID 65 (L): H 9.101 9.101 8.413 0.688 RESID 66 (D): N 124.439 124.439 120.846 3.593 RESID 66 (D): HA 4.812 4.812 4.983 -0.171 RESID 66 (D): C 175.761 175.761 175.476 0.285 RESID 66 (D): CA 51.788 51.788 52.033 -0.245 RESID 66 (D): CB 42.170 42.170 42.162 0.008 RESID 66 (D): H 8.514 8.514 8.299 0.215 RESID 67 (P): HA 4.215 4.215 4.289 -0.074 RESID 67 (P): C 177.725 177.725 178.640 -0.915 RESID 67 (P): CA 64.891 64.891 65.671 -0.781 RESID 67 (P): CB 32.124 32.124 32.013 0.111 RESID 68 (T): N 110.689 110.689 112.431 -1.742 RESID 68 (T): HA 4.340 4.340 4.276 0.064 RESID 68 (T): C 175.675 175.675 176.512 -0.837 RESID 68 (T): CA 64.362 64.362 64.404 -0.042 RESID 68 (T): CB 69.016 69.016 68.980 0.036 RESID 68 (T): H 8.459 8.459 8.357 0.102 RESID 69 (L): N 122.728 122.728 120.319 2.409 RESID 69 (L): HA 4.211 4.211 3.946 0.265 RESID 69 (L): C 178.891 178.891 177.814 1.077 RESID 69 (L): CA 58.293 58.293 57.395 0.897 RESID 69 (L): CB 42.727 42.727 41.953 0.774 RESID 69 (L): H 7.808 7.808 7.658 0.150 RESID 70 (I): N 115.781 115.781 118.538 -2.757 RESID 70 (I): HA 3.728 3.728 3.546 0.182 RESID 70 (I): C 175.998 175.998 177.109 -1.111 RESID 70 (I): CA 63.215 63.215 65.208 -1.993 RESID 70 (I): CB 37.580 37.580 37.736 -0.156 RESID 70 (I): H 7.651 7.651 7.361 0.290 RESID 71 (W): N 118.548 118.548 114.359 4.189 RESID 71 (W): HA 4.501 4.501 4.420 0.081 RESID 71 (W): C 177.869 177.869 177.262 0.607 RESID 71 (W): CA 57.874 57.874 57.586 0.288 RESID 71 (W): CB 29.419 29.419 29.362 0.057 RESID 71 (W): H 7.207 7.207 7.382 -0.175 RESID 72 (D): N 116.858 116.858 119.066 -2.208 RESID 72 (D): HA 4.465 4.465 4.642 -0.177 RESID 72 (D): C 176.148 176.148 176.795 -0.647 RESID 72 (D): CA 55.103 55.103 55.472 -0.369 RESID 72 (D): CB 40.701 40.701 41.617 -0.916 RESID 72 (D): H 8.070 8.070 7.812 0.258 RESID 73 (H): N 116.676 116.676 117.857 -1.181 RESID 73 (H): HA 4.967 4.967 5.017 -0.050 RESID 73 (H): C 171.662 171.662 173.637 -1.975 RESID 73 (H): CA 53.085 53.085 52.202 0.883 RESID 73 (H): CB 28.462 28.462 28.294 0.168 RESID 73 (H): H 7.550 7.550 7.708 -0.158 RESID 74 (P): HA 4.744 4.744 4.396 0.348 RESID 74 (P): C 176.973 176.973 176.847 0.126 RESID 74 (P): CA 65.121 65.121 63.832 1.289 RESID 74 (P): CB 31.743 31.743 32.687 -0.944 RESID 75 (T): N 109.710 109.710 107.897 1.813 RESID 75 (T): HA 4.799 4.799 4.709 0.090 RESID 75 (T): C 174.104 174.104 175.107 -1.003 RESID 75 (T): CA 58.430 58.430 58.745 -0.315 RESID 75 (T): CB 71.148 71.148 72.219 -1.071 RESID 75 (T): H 7.495 7.495 7.325 0.170 RESID 76 (I): N 123.173 123.173 122.349 0.824 RESID 76 (I): HA 3.722 3.722 3.796 -0.074 RESID 76 (I): C 179.258 179.258 177.620 1.638 RESID 76 (I): CA 65.894 65.894 62.965 2.929 RESID 76 (I): CB 37.014 37.014 36.262 0.752 RESID 76 (I): H 9.386 9.386 8.795 0.591 RESID 77 (D): N 123.849 123.849 120.548 3.301 RESID 77 (D): HA 4.338 4.338 4.227 0.111 RESID 77 (D): C 178.211 178.211 177.786 0.425 RESID 77 (D): CA 58.388 58.388 57.660 0.728 RESID 77 (D): CB 40.090 40.090 40.444 -0.354 RESID 77 (D): H 9.561 9.561 7.994 1.567 RESID 78 (A): N 123.718 123.718 122.077 1.641 RESID 78 (A): HA 4.183 4.183 4.049 0.134 RESID 78 (A): C 180.705 180.705 179.803 0.902 RESID 78 (A): CA 54.837 54.837 54.804 0.033 RESID 78 (A): CB 18.918 18.918 18.499 0.419 RESID 78 (A): H 8.441 8.441 7.410 1.031 RESID 79 (L): N 121.699 121.699 120.422 1.277 RESID 79 (L): HA 3.955 3.955 4.069 -0.114 RESID 79 (L): C 178.243 178.243 178.813 -0.570 RESID 79 (L): CA 58.153 58.153 57.551 0.602 RESID 79 (L): CB 41.845 41.845 40.745 1.100 RESID 79 (L): H 8.961 8.961 8.434 0.527 RESID 80 (S): N 113.533 113.533 114.308 -0.775 RESID 80 (S): HA 4.477 4.477 4.206 0.271 RESID 80 (S): C 175.479 175.479 176.860 -1.381 RESID 80 (S): CA 58.342 58.342 62.364 -4.022 RESID 80 (S): CB 62.825 62.825 63.006 -0.181 RESID 80 (S): H 8.573 8.573 9.001 -0.427 RESID 81 (T): N 117.244 117.244 118.458 -1.214 RESID 81 (T): HA 4.202 4.202 3.947 0.255 RESID 81 (T): C 176.420 176.420 176.509 -0.089 RESID 81 (T): CA 68.943 68.943 66.495 2.448 RESID 81 (T): CB 66.779 66.779 68.489 -1.710 RESID 81 (T): H 7.717 7.717 8.010 -0.293 RESID 82 (A): N 123.805 123.805 124.103 -0.298 RESID 82 (A): HA 4.046 4.046 4.124 -0.078 RESID 82 (A): C 180.264 180.264 179.543 0.721 RESID 82 (A): CA 54.738 54.738 54.923 -0.185 RESID 82 (A): CB 17.419 17.419 18.037 -0.618 RESID 82 (A): H 7.807 7.807 7.974 -0.167 RESID 83 (L): N 118.447 118.447 120.125 -1.678 RESID 83 (L): HA 3.924 3.924 4.056 -0.132 RESID 83 (L): C 178.602 178.602 179.359 -0.757 RESID 83 (L): CA 57.688 57.688 57.594 0.094 RESID 83 (L): CB 42.501 42.501 42.220 0.281 RESID 83 (L): H 8.296 8.296 8.121 0.175 RESID 84 (V): N 117.009 117.009 118.260 -1.251 RESID 84 (V): HA 3.605 3.605 3.652 -0.047 RESID 84 (V): C 177.903 177.903 177.385 0.518 RESID 84 (V): CA 66.418 66.418 65.262 1.156 RESID 84 (V): CB 31.357 31.357 31.773 -0.416 RESID 84 (V): H 7.891 7.891 8.520 -0.629 RESID 85 (A): N 120.913 120.913 122.512 -1.599 RESID 85 (A): HA 4.170 4.170 4.020 0.150 RESID 85 (A): C 179.937 179.937 179.429 0.508 RESID 85 (A): CA 54.618 54.618 55.222 -0.605 RESID 85 (A): CB 18.111 18.111 18.018 0.093 RESID 85 (A): H 7.479 7.479 7.859 -0.380 RESID 86 (E): N 116.850 116.850 118.680 -1.830 RESID 86 (E): HA 4.182 4.182 4.018 0.164 RESID 86 (E): C 178.085 178.085 177.505 0.580 RESID 86 (E): CA 57.388 57.388 58.702 -1.314 RESID 86 (E): CB 29.520 29.520 28.977 0.543 RESID 86 (E): H 7.705 7.705 7.990 -0.285 RESID 87 (L): N 119.107 119.107 117.404 1.703 RESID 87 (L): HA 4.188 4.188 4.427 -0.239 RESID 87 (L): C 177.554 177.554 177.431 0.123 RESID 87 (L): CA 56.027 56.027 55.160 0.867 RESID 87 (L): CB 42.003 42.003 42.726 -0.723 RESID 87 (L): H 7.832 7.832 7.475 0.357 RESID 88 (R): N 119.046 119.046 117.246 1.800 RESID 88 (R): HA 4.336 4.336 4.447 -0.111 RESID 88 (R): C 176.360 176.360 177.635 -1.275 RESID 88 (R): CA 56.529 56.529 55.910 0.619 RESID 88 (R): CB 30.599 30.599 30.373 0.226 RESID 88 (R): H 7.922 7.922 8.236 -0.314 RESID 89 (S): N 116.398 116.398 116.272 0.126 RESID 89 (S): HA 4.441 4.441 4.460 -0.019 RESID 89 (S): C 173.377 173.377 173.934 -0.557 RESID 89 (S): CA 58.396 58.396 56.546 1.850 RESID 89 (S): CB 64.055 64.055 62.021 2.034 RESID 89 (S): H 8.051 8.051 7.726 0.325 N HA C CA CB H RESID 4 (S): -2.273 0.129 0.266 -1.389 0.413 -0.360 RESID 5 (D): 2.826 0.253 0.972 -0.424 1.869 -0.055 RESID 6 (L): 4.375 0.327 1.606 0.018 -0.907 0.382 RESID 7 (S): 0.203 0.008 -0.506 -0.378 -0.101 0.133 RESID 8 (T): 1.982 0.279 0.700 -0.507 0.375 -0.198 RESID 9 (A): 3.255 -0.109 -0.523 1.238 -1.254 0.738 RESID 10 (P): ----- 0.103 0.315 0.333 -0.478 ----- RESID 11 (T): -4.662 -0.176 -0.624 -0.598 0.086 -0.462 RESID 12 (L): -1.815 -0.003 0.285 -0.082 0.618 -0.112 RESID 13 (D): -1.850 -0.102 -0.685 0.055 0.896 -0.397 RESID 14 (S): -1.561 0.048 0.730 -0.248 -0.360 -0.103 RESID 15 (L): 0.912 -0.116 -0.682 0.404 0.943 0.144 RESID 16 (R): -0.549 -0.022 -0.594 1.502 0.678 0.353 RESID 17 (V): 1.155 -0.128 0.456 0.484 0.713 -0.224 RESID 18 (W): -1.183 -0.148 1.585 2.281 0.500 -0.275 RESID 19 (L): -1.069 1.358 -0.067 1.002 2.136 1.644 RESID 20 (V): 0.891 -0.224 0.014 0.991 -0.629 0.746 RESID 21 (D): -1.518 -0.109 0.921 0.279 0.000 -0.992 RESID 22 (C): 3.103 -0.386 1.128 -0.723 -0.424 0.132 RESID 23 (V): -0.183 -0.225 -0.874 0.966 0.730 0.990 RESID 24 (A): -1.291 -0.473 -0.027 0.777 -0.973 0.445 RESID 25 (G): 20.451 ----- 0.880 0.156 ----- 0.030 RESID 26 (H): -1.468 -0.108 -0.587 1.082 -0.907 -0.327 RESID 27 (L): -2.769 -0.002 0.007 -0.407 -1.062 -0.413 RESID 28 (G): 1.518 ----- 1.284 1.708 ----- -0.250 RESID 29 (L): -0.882 0.113 0.430 -0.765 -0.325 -0.072 RESID 30 (D): -1.393 -0.101 1.216 -0.958 -0.619 -0.135 RESID 31 (A): -22.767 -0.373 -0.454 0.539 0.088 0.319 RESID 32 (A): -2.509 -0.095 1.318 -0.579 0.211 -0.198 RESID 33 (T): -0.814 -0.279 -0.022 0.848 0.247 0.250 RESID 34 (I): 0.245 -0.386 -2.285 -1.970 -1.301 -0.792 RESID 35 (A): -10.224 0.420 0.704 -1.371 1.372 0.296 RESID 36 (T): -3.087 0.232 -1.939 -2.001 -1.083 0.437 RESID 37 (D): -0.971 0.105 -0.818 -1.919 0.222 -0.057 RESID 38 (L): -1.461 0.194 -0.868 -0.097 0.865 -0.894 RESID 39 (P): ----- -0.248 1.566 0.663 -0.344 ----- RESID 40 (L): 9.342 0.216 0.999 0.044 2.016 1.274 RESID 41 (T): -6.324 0.259 1.788 -2.101 -0.216 -0.240 RESID 42 (S): 1.770 0.194 -1.536 0.346 0.252 0.381 RESID 43 (Y): -0.644 0.370 -1.673 -0.349 1.327 0.015 RESID 44 (G): 20.709 ----- -0.014 -0.958 ----- -0.723 RESID 45 (L): 2.067 -0.315 -2.437 2.268 -0.233 -0.228 RESID 46 (D): 3.277 0.337 -0.957 -1.468 0.358 -0.537 RESID 47 (S): -1.720 -0.227 -0.715 0.736 -0.596 -0.023 RESID 48 (V): 1.612 -0.083 2.036 0.906 -0.326 -0.304 RESID 49 (Y): -0.218 0.340 1.663 -1.123 0.707 1.309 RESID 50 (A): -1.231 -0.128 -0.499 0.888 0.672 0.728 RESID 51 (L): -0.709 0.122 1.134 -0.153 -0.234 -0.014 RESID 52 (S): 1.268 0.198 0.408 0.403 0.018 0.066 RESID 53 (I): 0.381 -0.079 -0.439 1.960 1.391 -0.205 RESID 54 (A): -0.271 0.028 -0.539 0.649 0.021 0.101 RESID 55 (A): -1.900 0.402 1.046 0.236 -0.314 0.239 RESID 56 (E): -0.121 0.566 1.098 0.447 -0.021 0.113 RESID 57 (L): 3.034 -0.191 -0.925 0.125 0.330 0.241 RESID 58 (E): 1.292 0.121 0.650 0.929 0.982 0.370 RESID 59 (D): -2.342 0.136 -0.696 0.255 1.018 -0.132 RESID 60 (H): -2.368 0.078 -0.489 0.216 0.245 0.578 RESID 61 (L): -3.407 -0.108 -0.360 0.301 2.490 0.967 RESID 62 (D): 0.049 0.135 -0.574 -0.738 0.054 0.356 RESID 63 (V): -2.323 0.139 0.425 -0.364 -0.311 -0.435 RESID 64 (S): 0.451 -0.229 0.299 0.597 -0.829 0.382 RESID 65 (L): 1.041 -0.271 -0.664 -0.457 0.701 0.688 RESID 66 (D): 3.593 -0.171 0.285 -0.245 0.008 0.215 RESID 67 (P): ----- -0.074 -0.915 -0.781 0.111 ----- RESID 68 (T): -1.742 0.064 -0.837 -0.042 0.036 0.102 RESID 69 (L): 2.409 0.265 1.077 0.897 0.774 0.150 RESID 70 (I): -2.757 0.182 -1.111 -1.993 -0.156 0.290 RESID 71 (W): 4.189 0.081 0.607 0.288 0.057 -0.175 RESID 72 (D): -2.208 -0.177 -0.647 -0.369 -0.916 0.258 RESID 73 (H): -1.181 -0.050 -1.975 0.883 0.168 -0.158 RESID 74 (P): ----- 0.348 0.126 1.289 -0.944 ----- RESID 75 (T): 1.813 0.090 -1.003 -0.315 -1.071 0.170 RESID 76 (I): 0.824 -0.074 1.638 2.929 0.752 0.591 RESID 77 (D): 3.301 0.111 0.425 0.728 -0.354 1.567 RESID 78 (A): 1.641 0.134 0.902 0.033 0.419 1.031 RESID 79 (L): 1.277 -0.114 -0.570 0.602 1.100 0.527 RESID 80 (S): -0.775 0.271 -1.381 -4.022 -0.181 -0.427 RESID 81 (T): -1.214 0.255 -0.089 2.448 -1.710 -0.293 RESID 82 (A): -0.298 -0.078 0.721 -0.185 -0.618 -0.167 RESID 83 (L): -1.678 -0.132 -0.757 0.094 0.281 0.175 RESID 84 (V): -1.251 -0.047 0.518 1.156 -0.416 -0.629 RESID 85 (A): -1.599 0.150 0.508 -0.605 0.093 -0.380 RESID 86 (E): -1.830 0.164 0.580 -1.314 0.543 -0.285 RESID 87 (L): 1.703 -0.239 0.123 0.867 -0.723 0.357 RESID 88 (R): 1.800 -0.111 -1.275 0.619 0.226 -0.314 RESID 89 (S): 0.126 -0.019 -0.557 1.850 2.034 0.325 DATA CS_STAT_INFO N RMS: 4.803 ppm Count: 82 Average Difference: -0.042 +/- 4.832 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 90 Average Difference: -0.048 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.978 ppm Count: 87 Average Difference: -0.001 +/- 0.984 ppm DATA CS_STAT_INFO CA RMS: 1.128 ppm Count: 87 Average Difference: -0.123 +/- 1.128 ppm DATA CS_STAT_INFO CB RMS: 0.879 ppm Count: 84 Average Difference: -0.103 +/- 0.878 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 82 Average Difference: -0.105 +/- 0.517 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.433 4.433 4.078 0.355 RESID 3 (M): C 176.329 176.329 174.518 1.811 RESID 3 (M): CA 55.845 55.845 56.269 -0.424 RESID 3 (M): CB 32.364 32.364 32.150 0.214 RESID 4 (S): N 116.189 116.189 116.948 -0.759 RESID 4 (S): HA 4.405 4.405 4.559 -0.154 RESID 4 (S): C 174.319 174.319 173.169 1.150 RESID 4 (S): CA 58.848 58.848 57.681 1.167 RESID 4 (S): CB 63.741 63.741 65.238 -1.497 RESID 4 (S): H 8.371 8.371 8.311 0.060 RESID 5 (D): N 121.631 121.631 122.569 -0.938 RESID 5 (D): HA 4.631 4.631 4.332 0.299 RESID 5 (D): C 176.127 176.127 176.037 0.090 RESID 5 (D): CA 54.410 54.410 55.006 -0.596 RESID 5 (D): CB 41.073 41.073 40.376 0.697 RESID 5 (D): H 8.350 8.350 8.587 -0.237 RESID 6 (L): N 122.230 122.230 117.211 5.019 RESID 6 (L): HA 4.325 4.325 3.928 0.397 RESID 6 (L): C 177.530 177.530 175.310 2.220 RESID 6 (L): CA 55.216 55.216 56.417 -1.201 RESID 6 (L): CB 41.936 41.936 41.731 0.205 RESID 6 (L): H 8.136 8.136 7.802 0.334 RESID 7 (S): N 117.472 117.472 114.644 2.828 RESID 7 (S): HA 4.394 4.394 4.758 -0.364 RESID 7 (S): C 174.615 174.615 174.379 0.236 RESID 7 (S): CA 58.950 58.950 57.415 1.535 RESID 7 (S): CB 63.710 63.710 64.522 -0.812 RESID 7 (S): H 8.407 8.407 8.046 0.361 RESID 8 (T): N 113.875 113.875 116.707 -2.832 RESID 8 (T): HA 4.566 4.566 4.165 0.401 RESID 8 (T): C 173.995 173.995 173.357 0.638 RESID 8 (T): CA 61.772 61.772 63.499 -1.727 RESID 8 (T): CB 69.595 69.595 68.741 0.854 RESID 8 (T): H 7.920 7.920 8.337 -0.417 RESID 9 (A): N 126.484 126.484 123.426 3.058 RESID 9 (A): HA 4.537 4.537 4.692 -0.155 RESID 9 (A): C 174.855 174.855 174.488 0.367 RESID 9 (A): CA 50.848 50.848 49.719 1.129 RESID 9 (A): CB 18.062 18.062 18.931 -0.869 RESID 9 (A): H 8.177 8.177 7.359 0.818 RESID 10 (P): HA 4.538 4.538 4.548 -0.010 RESID 10 (P): C 176.362 176.362 176.165 0.197 RESID 10 (P): CA 62.879 62.879 62.448 0.431 RESID 10 (P): CB 31.840 31.840 32.246 -0.406 RESID 11 (T): N 110.399 110.399 115.746 -5.347 RESID 11 (T): HA 4.399 4.399 4.576 -0.177 RESID 11 (T): C 175.097 175.097 175.933 -0.836 RESID 11 (T): CA 60.273 60.273 61.118 -0.845 RESID 11 (T): CB 71.369 71.369 70.877 0.492 RESID 11 (T): H 7.945 7.945 8.602 -0.657 RESID 12 (L): N 122.488 122.488 124.711 -2.223 RESID 12 (L): HA 3.922 3.922 3.958 -0.036 RESID 12 (L): C 178.399 178.399 178.398 0.001 RESID 12 (L): CA 58.947 58.947 59.630 -0.683 RESID 12 (L): CB 42.006 42.006 41.529 0.477 RESID 12 (L): H 8.802 8.802 8.883 -0.081 RESID 13 (D): N 115.249 115.249 117.721 -2.472 RESID 13 (D): HA 4.406 4.406 4.525 -0.119 RESID 13 (D): C 178.443 178.443 178.831 -0.388 RESID 13 (D): CA 57.507 57.507 57.442 0.065 RESID 13 (D): CB 40.704 40.704 39.742 0.962 RESID 13 (D): H 8.316 8.316 8.691 -0.375 RESID 14 (S): N 115.362 115.362 116.423 -1.061 RESID 14 (S): HA 4.327 4.327 4.315 0.012 RESID 14 (S): C 177.578 177.578 176.909 0.669 RESID 14 (S): CA 61.326 61.326 61.324 0.002 RESID 14 (S): CB 62.795 62.795 62.904 -0.109 RESID 14 (S): H 7.997 7.997 8.226 -0.229 RESID 15 (L): N 125.243 125.243 124.069 1.174 RESID 15 (L): HA 4.354 4.354 4.399 -0.045 RESID 15 (L): C 178.061 178.061 178.875 -0.814 RESID 15 (L): CA 57.951 57.951 57.585 0.366 RESID 15 (L): CB 42.171 42.171 41.660 0.511 RESID 15 (L): H 8.351 8.351 8.709 -0.358 RESID 16 (R): N 119.501 119.501 119.921 -0.420 RESID 16 (R): HA 3.894 3.894 3.872 0.022 RESID 16 (R): C 177.873 177.873 178.349 -0.476 RESID 16 (R): CA 61.062 61.062 59.546 1.516 RESID 16 (R): CB 30.629 30.629 29.982 0.647 RESID 16 (R): H 8.492 8.492 8.221 0.271 RESID 17 (V): N 116.369 116.369 115.999 0.370 RESID 17 (V): HA 3.625 3.625 3.794 -0.169 RESID 17 (V): C 177.909 177.909 177.575 0.334 RESID 17 (V): CA 66.311 66.311 65.344 0.966 RESID 17 (V): CB 32.004 32.004 30.703 1.301 RESID 17 (V): H 7.669 7.669 7.875 -0.206 RESID 18 (W): N 120.931 120.931 121.875 -0.944 RESID 18 (W): HA 4.105 4.105 4.296 -0.191 RESID 18 (W): C 179.322 179.322 177.535 1.787 RESID 18 (W): CA 62.090 62.090 59.838 2.252 RESID 18 (W): CB 29.281 29.281 28.742 0.539 RESID 18 (W): H 7.897 7.897 7.981 -0.084 RESID 19 (L): N 119.716 119.716 120.604 -0.888 RESID 19 (L): HA 3.792 3.792 2.249 1.543 RESID 19 (L): C 178.608 178.608 178.770 -0.162 RESID 19 (L): CA 58.306 58.306 57.116 1.190 RESID 19 (L): CB 43.542 43.542 41.453 2.089 RESID 19 (L): H 9.081 9.081 7.382 1.699 RESID 20 (V): N 120.030 120.030 119.483 0.547 RESID 20 (V): HA 3.255 3.255 3.520 -0.265 RESID 20 (V): C 177.019 177.019 177.232 -0.213 RESID 20 (V): CA 67.717 67.717 65.812 1.905 RESID 20 (V): CB 31.267 31.267 31.313 -0.046 RESID 20 (V): H 8.352 8.352 7.699 0.653 RESID 21 (D): N 118.576 118.576 119.993 -1.417 RESID 21 (D): HA 4.194 4.194 4.294 -0.100 RESID 21 (D): C 179.001 179.001 178.074 0.927 RESID 21 (D): CA 57.423 57.423 57.593 -0.170 RESID 21 (D): CB 40.153 40.153 40.297 -0.144 RESID 21 (D): H 7.483 7.483 8.524 -1.041 RESID 22 (C): N 121.824 121.824 117.387 4.437 RESID 22 (C): HA 3.764 3.764 4.068 -0.304 RESID 22 (C): C 178.089 178.089 176.638 1.451 RESID 22 (C): CA 61.882 61.882 62.812 -0.930 RESID 22 (C): CB 26.883 26.883 27.081 -0.198 RESID 22 (C): H 8.203 8.203 7.760 0.443 RESID 23 (V): N 120.075 120.075 120.372 -0.297 RESID 23 (V): HA 3.355 3.355 3.484 -0.129 RESID 23 (V): C 177.280 177.280 177.605 -0.325 RESID 23 (V): CA 67.315 67.315 66.135 1.181 RESID 23 (V): CB 31.574 31.574 31.415 0.159 RESID 23 (V): H 8.716 8.716 7.162 1.554 RESID 24 (A): N 121.336 121.336 122.024 -0.688 RESID 24 (A): HA 3.617 3.617 3.894 -0.277 RESID 24 (A): C 180.241 180.241 179.581 0.660 RESID 24 (A): CA 56.165 56.165 55.197 0.968 RESID 24 (A): CB 17.269 17.269 18.138 -0.869 RESID 24 (A): H 8.720 8.720 8.097 0.623 RESID 25 (G): N 127.230 127.230 105.259 21.971 RESID 25 (G): C 176.751 176.751 176.933 -0.182 RESID 25 (G): CA 46.725 46.725 46.894 -0.169 RESID 25 (G): H 7.999 7.999 7.816 0.183 RESID 26 (H): N 118.391 118.391 121.751 -3.360 RESID 26 (H): HA 4.320 4.320 4.493 -0.173 RESID 26 (H): C 176.194 176.194 175.901 0.293 RESID 26 (H): CA 59.195 59.195 57.871 1.324 RESID 26 (H): CB 29.148 29.148 30.084 -0.936 RESID 26 (H): H 7.777 7.777 7.741 0.036 RESID 27 (L): N 115.175 115.175 117.642 -2.467 RESID 27 (L): HA 4.050 4.050 4.263 -0.213 RESID 27 (L): C 176.896 176.896 175.976 0.920 RESID 27 (L): CA 54.956 54.956 53.719 1.237 RESID 27 (L): CB 42.363 42.363 42.895 -0.532 RESID 27 (L): H 7.955 7.955 8.027 -0.072 RESID 28 (G): N 109.489 109.489 107.786 1.703 RESID 28 (G): C 174.510 174.510 175.161 -0.651 RESID 28 (G): CA 46.760 46.760 46.554 0.206 RESID 28 (G): H 7.768 7.768 7.414 0.354 RESID 29 (L): N 118.747 118.747 120.818 -2.071 RESID 29 (L): HA 4.595 4.595 4.179 0.416 RESID 29 (L): C 175.604 175.604 176.168 -0.564 RESID 29 (L): CA 52.510 52.510 54.710 -2.200 RESID 29 (L): CB 45.600 45.600 42.496 3.104 RESID 29 (L): H 7.883 7.883 7.217 0.666 RESID 30 (D): N 119.300 119.300 119.559 -0.259 RESID 30 (D): HA 4.483 4.483 4.744 -0.261 RESID 30 (D): C 178.020 178.020 177.096 0.924 RESID 30 (D): CA 53.754 53.754 53.335 0.419 RESID 30 (D): CB 41.508 41.508 42.472 -0.964 RESID 30 (D): H 8.339 8.339 8.465 -0.126 RESID 31 (A): N 107.440 107.440 128.298 -20.858 RESID 31 (A): HA 3.628 3.628 3.959 -0.331 RESID 31 (A): C 178.446 178.446 179.117 -0.671 RESID 31 (A): CA 55.454 55.454 55.261 0.193 RESID 31 (A): CB 18.717 18.717 18.493 0.224 RESID 31 (A): H 9.073 9.073 8.766 0.307 RESID 32 (A): N 117.027 117.027 119.967 -2.940 RESID 32 (A): HA 4.124 4.124 4.213 -0.089 RESID 32 (A): C 178.812 178.812 177.787 1.025 RESID 32 (A): CA 53.841 53.841 54.431 -0.591 RESID 32 (A): CB 18.597 18.597 18.486 0.111 RESID 32 (A): H 8.371 8.371 8.550 -0.179 RESID 33 (T): N 107.351 107.351 107.844 -0.493 RESID 33 (T): HA 4.314 4.314 4.574 -0.260 RESID 33 (T): C 174.256 174.256 174.369 -0.113 RESID 33 (T): CA 61.934 61.934 60.917 1.017 RESID 33 (T): CB 69.812 69.812 70.051 -0.239 RESID 33 (T): H 7.870 7.870 7.733 0.137 RESID 34 (I): N 122.110 122.110 122.284 -0.174 RESID 34 (I): HA 3.641 3.641 4.029 -0.388 RESID 34 (I): C 174.236 174.236 176.525 -2.289 RESID 34 (I): CA 60.686 60.686 62.799 -2.113 RESID 34 (I): CB 36.987 36.987 38.118 -1.131 RESID 34 (I): H 7.006 7.006 7.709 -0.703 RESID 35 (A): N 107.070 107.070 116.823 -9.753 RESID 35 (A): HA 4.763 4.763 4.329 0.434 RESID 35 (A): C 179.475 179.475 178.598 0.877 RESID 35 (A): CA 50.806 50.806 52.384 -1.578 RESID 35 (A): CB 20.294 20.294 18.648 1.646 RESID 35 (A): H 8.445 8.445 8.306 0.139 RESID 36 (T): N 112.131 112.131 114.832 -2.701 RESID 36 (T): HA 4.124 4.124 3.850 0.274 RESID 36 (T): C 173.072 173.072 174.963 -1.891 RESID 36 (T): CA 64.129 64.129 65.950 -1.821 RESID 36 (T): CB 67.363 67.363 68.430 -1.067 RESID 36 (T): H 9.005 9.005 8.589 0.416 RESID 37 (D): N 116.976 116.976 116.892 0.084 RESID 37 (D): HA 4.752 4.752 4.662 0.090 RESID 37 (D): C 175.440 175.440 176.574 -1.134 RESID 37 (D): CA 52.265 52.265 53.827 -1.562 RESID 37 (D): CB 40.676 40.676 40.631 0.045 RESID 37 (D): H 8.599 8.599 8.260 0.339 RESID 38 (L): N 120.576 120.576 122.288 -1.712 RESID 38 (L): HA 4.966 4.966 4.670 0.296 RESID 38 (L): C 174.342 174.342 175.109 -0.767 RESID 38 (L): CA 51.765 51.765 52.451 -0.686 RESID 38 (L): CB 43.470 43.470 43.377 0.094 RESID 38 (L): H 6.888 6.888 7.897 -1.009 RESID 39 (P): HA 4.326 4.326 4.651 -0.325 RESID 39 (P): C 179.463 179.463 177.768 1.695 RESID 39 (P): CA 62.686 62.686 62.080 0.606 RESID 39 (P): CB 32.013 32.013 32.448 -0.435 RESID 40 (L): N 124.956 124.956 115.808 9.148 RESID 40 (L): HA 4.293 4.293 4.013 0.280 RESID 40 (L): C 179.437 179.437 178.417 1.020 RESID 40 (L): CA 57.933 57.933 57.723 0.210 RESID 40 (L): CB 42.555 42.555 40.528 2.027 RESID 40 (L): H 9.138 9.138 7.913 1.225 RESID 41 (T): N 110.392 110.392 110.428 -0.036 RESID 41 (T): HA 4.291 4.291 3.953 0.338 RESID 41 (T): C 178.361 178.361 176.658 1.703 RESID 41 (T): CA 64.361 64.361 65.475 -1.114 RESID 41 (T): CB 68.141 68.141 68.270 -0.129 RESID 41 (T): H 8.111 8.111 8.233 -0.122 RESID 42 (S): N 119.740 119.740 118.150 1.590 RESID 42 (S): HA 4.271 4.271 4.022 0.249 RESID 42 (S): C 174.329 174.329 176.156 -1.827 RESID 42 (S): CA 61.374 61.374 61.308 0.066 RESID 42 (S): CB 62.709 62.709 62.790 -0.081 RESID 42 (S): H 8.185 8.185 7.815 0.370 RESID 43 (Y): N 118.040 118.040 118.476 -0.436 RESID 43 (Y): HA 4.684 4.684 4.292 0.392 RESID 43 (Y): C 175.130 175.130 176.709 -1.579 RESID 43 (Y): CA 57.491 57.491 57.679 -0.188 RESID 43 (Y): CB 39.154 39.154 37.907 1.247 RESID 43 (Y): H 7.306 7.306 7.195 0.111 RESID 44 (G): N 128.440 128.440 107.614 20.826 RESID 44 (G): C 174.473 174.473 174.480 -0.007 RESID 44 (G): CA 44.749 44.749 45.716 -0.967 RESID 44 (G): H 7.581 7.581 8.269 -0.688 RESID 45 (L): N 119.632 119.632 117.207 2.425 RESID 45 (L): HA 4.062 4.062 4.219 -0.157 RESID 45 (L): C 174.242 174.242 176.503 -2.261 RESID 45 (L): CA 56.991 56.991 54.903 2.088 RESID 45 (L): CB 42.355 42.355 42.368 -0.014 RESID 45 (L): H 7.186 7.186 7.336 -0.150 RESID 46 (D): N 125.972 125.972 121.999 3.973 RESID 46 (D): HA 4.948 4.948 4.659 0.289 RESID 46 (D): C 176.681 176.681 177.465 -0.784 RESID 46 (D): CA 52.602 52.602 53.398 -0.796 RESID 46 (D): CB 42.627 42.627 42.319 0.308 RESID 46 (D): H 7.639 7.639 8.195 -0.556 RESID 47 (S): N 114.070 114.070 114.806 -0.736 RESID 47 (S): HA 4.258 4.258 4.538 -0.280 RESID 47 (S): C 175.752 175.752 176.247 -0.495 RESID 47 (S): CA 62.092 62.092 61.361 0.731 RESID 47 (S): CB 62.795 62.795 63.497 -0.702 RESID 47 (S): H 8.689 8.689 8.752 -0.063 RESID 48 (V): N 122.568 122.568 118.628 3.940 RESID 48 (V): HA 3.718 3.718 3.947 -0.229 RESID 48 (V): C 179.567 179.567 177.377 2.190 RESID 48 (V): CA 66.184 66.184 64.838 1.346 RESID 48 (V): CB 31.441 31.441 30.977 0.464 RESID 48 (V): H 7.601 7.601 7.603 -0.002 RESID 49 (Y): N 120.689 120.689 121.273 -0.584 RESID 49 (Y): HA 4.449 4.449 4.096 0.353 RESID 49 (Y): C 178.575 178.575 177.480 1.095 RESID 49 (Y): CA 60.553 60.553 61.649 -1.096 RESID 49 (Y): CB 38.878 38.878 37.575 1.303 RESID 49 (Y): H 8.656 8.656 8.250 0.406 RESID 50 (A): N 120.368 120.368 121.659 -1.291 RESID 50 (A): HA 3.755 3.755 3.900 -0.145 RESID 50 (A): C 178.950 178.950 179.849 -0.899 RESID 50 (A): CA 55.923 55.923 54.884 1.039 RESID 50 (A): CB 18.301 18.301 17.636 0.666 RESID 50 (A): H 8.610 8.610 8.074 0.536 RESID 51 (L): N 117.217 117.217 119.455 -2.238 RESID 51 (L): HA 4.087 4.087 3.964 0.123 RESID 51 (L): C 179.836 179.836 178.929 0.907 RESID 51 (L): CA 57.982 57.982 57.752 0.230 RESID 51 (L): CB 41.649 41.649 40.623 1.026 RESID 51 (L): H 7.777 7.777 7.596 0.181 RESID 52 (S): N 116.010 116.010 114.036 1.974 RESID 52 (S): HA 4.322 4.322 4.090 0.232 RESID 52 (S): C 177.047 177.047 176.973 0.074 RESID 52 (S): CA 61.819 61.819 61.472 0.347 RESID 52 (S): CB 62.775 62.775 63.026 -0.251 RESID 52 (S): H 7.698 7.698 7.506 0.192 RESID 53 (I): N 122.233 122.233 122.066 0.167 RESID 53 (I): HA 3.568 3.568 3.401 0.167 RESID 53 (I): C 177.401 177.401 177.568 -0.167 RESID 53 (I): CA 64.772 64.772 64.494 0.278 RESID 53 (I): CB 37.757 37.757 36.389 1.368 RESID 53 (I): H 8.123 8.123 8.575 -0.452 RESID 54 (A): N 121.615 121.615 121.840 -0.225 RESID 54 (A): HA 3.903 3.903 3.868 0.035 RESID 54 (A): C 178.862 178.862 179.434 -0.572 RESID 54 (A): CA 55.935 55.935 55.271 0.664 RESID 54 (A): CB 17.757 17.757 17.770 -0.013 RESID 54 (A): H 8.237 8.237 8.335 -0.098 RESID 55 (A): N 118.798 118.798 120.388 -1.590 RESID 55 (A): HA 4.294 4.294 3.907 0.387 RESID 55 (A): C 180.737 180.737 179.801 0.936 RESID 55 (A): CA 54.997 54.997 54.803 0.194 RESID 55 (A): CB 18.034 18.034 18.282 -0.248 RESID 55 (A): H 7.852 7.852 7.679 0.173 RESID 56 (E): N 119.441 119.441 119.014 0.427 RESID 56 (E): HA 4.307 4.307 4.065 0.242 RESID 56 (E): C 180.105 180.105 179.072 1.033 RESID 56 (E): CA 59.537 59.537 58.818 0.719 RESID 56 (E): CB 29.437 29.437 29.368 0.069 RESID 56 (E): H 7.884 7.884 8.039 -0.155 RESID 57 (L): N 121.936 121.936 119.808 2.128 RESID 57 (L): HA 3.921 3.921 4.049 -0.128 RESID 57 (L): C 178.628 178.628 179.192 -0.564 RESID 57 (L): CA 58.266 58.266 58.851 -0.585 RESID 57 (L): CB 42.326 42.326 41.953 0.374 RESID 57 (L): H 8.620 8.620 8.668 -0.048 RESID 58 (E): N 119.453 119.453 117.573 1.880 RESID 58 (E): HA 4.021 4.021 3.867 0.154 RESID 58 (E): C 179.471 179.471 178.764 0.707 RESID 58 (E): CA 59.998 59.998 59.199 0.799 RESID 58 (E): CB 29.703 29.703 28.802 0.901 RESID 58 (E): H 8.481 8.481 8.084 0.397 RESID 59 (D): N 117.533 117.533 120.527 -2.994 RESID 59 (D): HA 4.475 4.475 4.384 0.091 RESID 59 (D): C 177.832 177.832 178.055 -0.223 RESID 59 (D): CA 56.730 56.730 56.825 -0.095 RESID 59 (D): CB 41.579 41.579 40.808 0.771 RESID 59 (D): H 7.768 7.768 7.726 0.042 RESID 60 (H): N 116.220 116.220 117.798 -1.578 RESID 60 (H): HA 4.407 4.407 4.256 0.151 RESID 60 (H): C 175.797 175.797 176.836 -1.039 RESID 60 (H): CA 58.155 58.155 58.696 -0.541 RESID 60 (H): CB 29.910 29.910 29.677 0.233 RESID 60 (H): H 8.276 8.276 8.025 0.251 RESID 61 (L): N 115.186 115.186 114.752 0.434 RESID 61 (L): HA 4.182 4.182 4.139 0.043 RESID 61 (L): C 175.794 175.794 176.909 -1.115 RESID 61 (L): CA 54.363 54.363 55.602 -1.239 RESID 61 (L): CB 43.226 43.226 42.198 1.028 RESID 61 (L): H 8.210 8.210 7.486 0.724 RESID 62 (D): N 119.028 119.028 116.331 2.697 RESID 62 (D): HA 4.429 4.429 4.435 -0.006 RESID 62 (D): C 174.610 174.610 174.666 -0.056 RESID 62 (D): CA 54.914 54.914 54.976 -0.062 RESID 62 (D): CB 39.379 39.379 39.095 0.284 RESID 62 (D): H 8.019 8.019 8.335 -0.316 RESID 63 (V): N 110.967 110.967 114.312 -3.345 RESID 63 (V): HA 4.526 4.526 4.512 0.014 RESID 63 (V): C 174.227 174.227 173.579 0.648 RESID 63 (V): CA 59.196 59.196 59.655 -0.459 RESID 63 (V): CB 35.518 35.518 35.246 0.272 RESID 63 (V): H 7.394 7.394 7.597 -0.203 RESID 64 (S): N 116.252 116.252 115.583 0.669 RESID 64 (S): HA 4.648 4.648 4.992 -0.344 RESID 64 (S): C 174.091 174.091 174.047 0.044 RESID 64 (S): CA 57.416 57.416 57.365 0.051 RESID 64 (S): CB 63.835 63.835 64.618 -0.783 RESID 64 (S): H 8.214 8.214 8.153 0.061 RESID 65 (L): N 125.917 125.917 124.719 1.198 RESID 65 (L): HA 4.548 4.548 4.903 -0.355 RESID 65 (L): C 175.819 175.819 176.597 -0.778 RESID 65 (L): CA 53.530 53.530 53.901 -0.371 RESID 65 (L): CB 44.310 44.310 43.091 1.219 RESID 65 (L): H 9.101 9.101 8.114 0.987 RESID 66 (D): N 124.439 124.439 119.750 4.689 RESID 66 (D): HA 4.812 4.812 5.021 -0.209 RESID 66 (D): C 175.761 175.761 175.489 0.272 RESID 66 (D): CA 51.788 51.788 52.044 -0.256 RESID 66 (D): CB 42.170 42.170 42.103 0.067 RESID 66 (D): H 8.514 8.514 8.315 0.199 RESID 67 (P): HA 4.215 4.215 4.363 -0.148 RESID 67 (P): C 177.725 177.725 178.686 -0.961 RESID 67 (P): CA 64.891 64.891 65.537 -0.646 RESID 67 (P): CB 32.124 32.124 32.062 0.062 RESID 68 (T): N 110.689 110.689 114.324 -3.635 RESID 68 (T): HA 4.340 4.340 4.279 0.061 RESID 68 (T): C 175.675 175.675 176.998 -1.323 RESID 68 (T): CA 64.362 64.362 65.210 -0.848 RESID 68 (T): CB 69.016 69.016 68.534 0.482 RESID 68 (T): H 8.459 8.459 8.269 0.190 RESID 69 (L): N 122.728 122.728 122.015 0.713 RESID 69 (L): HA 4.211 4.211 3.946 0.265 RESID 69 (L): C 178.891 178.891 177.805 1.086 RESID 69 (L): CA 58.293 58.293 57.670 0.623 RESID 69 (L): CB 42.727 42.727 41.614 1.113 RESID 69 (L): H 7.808 7.808 7.918 -0.110 RESID 70 (I): N 115.781 115.781 118.817 -3.036 RESID 70 (I): HA 3.728 3.728 3.558 0.170 RESID 70 (I): C 175.998 175.998 177.427 -1.429 RESID 70 (I): CA 63.215 63.215 65.317 -2.102 RESID 70 (I): CB 37.580 37.580 37.761 -0.181 RESID 70 (I): H 7.651 7.651 7.389 0.262 RESID 71 (W): N 118.548 118.548 116.899 1.649 RESID 71 (W): HA 4.501 4.501 4.391 0.110 RESID 71 (W): C 177.869 177.869 176.930 0.939 RESID 71 (W): CA 57.874 57.874 58.218 -0.344 RESID 71 (W): CB 29.419 29.419 29.406 0.013 RESID 71 (W): H 7.207 7.207 7.345 -0.138 RESID 72 (D): N 116.858 116.858 118.479 -1.621 RESID 72 (D): HA 4.465 4.465 4.574 -0.109 RESID 72 (D): C 176.148 176.148 177.120 -0.972 RESID 72 (D): CA 55.103 55.103 56.009 -0.906 RESID 72 (D): CB 40.701 40.701 40.871 -0.170 RESID 72 (D): H 8.070 8.070 7.321 0.749 RESID 73 (H): N 116.676 116.676 117.973 -1.297 RESID 73 (H): HA 4.967 4.967 4.972 -0.005 RESID 73 (H): C 171.662 171.662 174.058 -2.396 RESID 73 (H): CA 53.085 53.085 52.145 0.939 RESID 73 (H): CB 28.462 28.462 28.349 0.113 RESID 73 (H): H 7.550 7.550 7.900 -0.350 RESID 74 (P): HA 4.744 4.744 4.437 0.307 RESID 74 (P): C 176.973 176.973 176.509 0.464 RESID 74 (P): CA 65.121 65.121 63.887 1.234 RESID 74 (P): CB 31.743 31.743 32.894 -1.151 RESID 75 (T): N 109.710 109.710 107.073 2.637 RESID 75 (T): HA 4.799 4.799 4.701 0.098 RESID 75 (T): C 174.104 174.104 175.346 -1.242 RESID 75 (T): CA 58.430 58.430 59.249 -0.819 RESID 75 (T): CB 71.148 71.148 72.031 -0.883 RESID 75 (T): H 7.495 7.495 7.297 0.198 RESID 76 (I): N 123.173 123.173 121.881 1.292 RESID 76 (I): HA 3.722 3.722 3.694 0.028 RESID 76 (I): C 179.258 179.258 177.266 1.992 RESID 76 (I): CA 65.894 65.894 65.801 0.093 RESID 76 (I): CB 37.014 37.014 37.783 -0.769 RESID 76 (I): H 9.386 9.386 9.030 0.356 RESID 77 (D): N 123.849 123.849 120.032 3.817 RESID 77 (D): HA 4.338 4.338 4.203 0.135 RESID 77 (D): C 178.211 178.211 177.719 0.492 RESID 77 (D): CA 58.388 58.388 57.468 0.920 RESID 77 (D): CB 40.090 40.090 40.427 -0.337 RESID 77 (D): H 9.561 9.561 8.052 1.509 RESID 78 (A): N 123.718 123.718 121.823 1.895 RESID 78 (A): HA 4.183 4.183 3.988 0.195 RESID 78 (A): C 180.705 180.705 179.720 0.985 RESID 78 (A): CA 54.837 54.837 54.632 0.205 RESID 78 (A): CB 18.918 18.918 18.445 0.473 RESID 78 (A): H 8.441 8.441 7.460 0.981 RESID 79 (L): N 121.699 121.699 120.537 1.162 RESID 79 (L): HA 3.955 3.955 4.069 -0.114 RESID 79 (L): C 178.243 178.243 178.930 -0.687 RESID 79 (L): CA 58.153 58.153 57.671 0.482 RESID 79 (L): CB 41.845 41.845 40.695 1.150 RESID 79 (L): H 8.961 8.961 7.993 0.968 RESID 80 (S): N 113.533 113.533 114.388 -0.855 RESID 80 (S): HA 4.477 4.477 4.194 0.283 RESID 80 (S): C 175.479 175.479 176.892 -1.413 RESID 80 (S): CA 58.342 58.342 62.501 -4.159 RESID 80 (S): CB 62.825 62.825 62.959 -0.134 RESID 80 (S): H 8.573 8.573 8.923 -0.350 RESID 81 (T): N 117.244 117.244 118.954 -1.710 RESID 81 (T): HA 4.202 4.202 3.923 0.279 RESID 81 (T): C 176.420 176.420 176.455 -0.035 RESID 81 (T): CA 68.943 68.943 66.565 2.378 RESID 81 (T): CB 66.779 66.779 68.633 -1.854 RESID 81 (T): H 7.717 7.717 7.978 -0.261 RESID 82 (A): N 123.805 123.805 124.149 -0.344 RESID 82 (A): HA 4.046 4.046 3.976 0.070 RESID 82 (A): C 180.264 180.264 178.866 1.398 RESID 82 (A): CA 54.738 54.738 55.194 -0.456 RESID 82 (A): CB 17.419 17.419 18.434 -1.015 RESID 82 (A): H 7.807 7.807 8.148 -0.341 RESID 83 (L): N 118.447 118.447 120.074 -1.627 RESID 83 (L): HA 3.924 3.924 4.093 -0.169 RESID 83 (L): C 178.602 178.602 179.508 -0.906 RESID 83 (L): CA 57.688 57.688 57.602 0.086 RESID 83 (L): CB 42.501 42.501 42.307 0.194 RESID 83 (L): H 8.296 8.296 8.120 0.176 RESID 84 (V): N 117.009 117.009 118.777 -1.768 RESID 84 (V): HA 3.605 3.605 3.729 -0.124 RESID 84 (V): C 177.903 177.903 177.631 0.272 RESID 84 (V): CA 66.418 66.418 65.168 1.250 RESID 84 (V): CB 31.357 31.357 31.252 0.105 RESID 84 (V): H 7.891 7.891 8.519 -0.628 RESID 85 (A): N 120.913 120.913 122.376 -1.463 RESID 85 (A): HA 4.170 4.170 4.305 -0.135 RESID 85 (A): C 179.937 179.937 179.958 -0.021 RESID 85 (A): CA 54.618 54.618 54.794 -0.176 RESID 85 (A): CB 18.111 18.111 18.451 -0.340 RESID 85 (A): H 7.479 7.479 7.720 -0.241 RESID 86 (E): N 116.850 116.850 117.908 -1.058 RESID 86 (E): HA 4.182 4.182 4.117 0.065 RESID 86 (E): C 178.085 178.085 177.444 0.641 RESID 86 (E): CA 57.388 57.388 58.635 -1.247 RESID 86 (E): CB 29.520 29.520 29.421 0.099 RESID 86 (E): H 7.705 7.705 7.885 -0.180 RESID 87 (L): N 119.107 119.107 116.064 3.043 RESID 87 (L): HA 4.188 4.188 4.425 -0.237 RESID 87 (L): C 177.554 177.554 175.511 2.043 RESID 87 (L): CA 56.027 56.027 54.675 1.352 RESID 87 (L): CB 42.003 42.003 43.943 -1.940 RESID 87 (L): H 7.832 7.832 7.513 0.319 RESID 88 (R): N 119.046 119.046 120.327 -1.281 RESID 88 (R): HA 4.336 4.336 4.569 -0.233 RESID 88 (R): C 176.360 176.360 175.081 1.279 RESID 88 (R): CA 56.529 56.529 55.282 1.247 RESID 88 (R): CB 30.599 30.599 31.145 -0.546 RESID 88 (R): H 7.922 7.922 7.685 0.237 RESID 89 (S): N 116.398 116.398 120.161 -3.763 RESID 89 (S): HA 4.441 4.441 4.087 0.354 RESID 89 (S): C 173.377 173.377 173.600 -0.223 RESID 89 (S): CA 58.396 58.396 58.293 0.103 RESID 89 (S): CB 64.055 64.055 63.508 0.548 RESID 89 (S): H 8.051 8.051 8.695 -0.644 N HA C CA CB H RESID 4 (S): -0.759 -0.154 1.150 1.167 -1.497 0.060 RESID 5 (D): -0.938 0.299 0.090 -0.596 0.697 -0.237 RESID 6 (L): 5.019 0.397 2.220 -1.201 0.205 0.334 RESID 7 (S): 2.828 -0.364 0.236 1.535 -0.812 0.361 RESID 8 (T): -2.832 0.401 0.638 -1.727 0.854 -0.417 RESID 9 (A): 3.058 -0.155 0.367 1.129 -0.869 0.818 RESID 10 (P): ----- -0.010 0.197 0.431 -0.406 ----- RESID 11 (T): -5.347 -0.177 -0.836 -0.845 0.492 -0.657 RESID 12 (L): -2.223 -0.036 0.001 -0.683 0.477 -0.081 RESID 13 (D): -2.472 -0.119 -0.388 0.065 0.962 -0.375 RESID 14 (S): -1.061 0.012 0.669 0.002 -0.109 -0.229 RESID 15 (L): 1.174 -0.045 -0.814 0.366 0.511 -0.358 RESID 16 (R): -0.420 0.022 -0.476 1.516 0.647 0.271 RESID 17 (V): 0.370 -0.169 0.334 0.966 1.301 -0.206 RESID 18 (W): -0.944 -0.191 1.787 2.252 0.539 -0.084 RESID 19 (L): -0.888 1.543 -0.162 1.190 2.089 1.699 RESID 20 (V): 0.547 -0.265 -0.213 1.905 -0.046 0.653 RESID 21 (D): -1.417 -0.100 0.927 -0.170 -0.144 -1.041 RESID 22 (C): 4.437 -0.304 1.451 -0.930 -0.198 0.443 RESID 23 (V): -0.297 -0.129 -0.325 1.181 0.159 1.554 RESID 24 (A): -0.688 -0.277 0.660 0.968 -0.869 0.623 RESID 25 (G): 21.971 ----- -0.182 -0.169 ----- 0.183 RESID 26 (H): -3.360 -0.173 0.293 1.324 -0.936 0.036 RESID 27 (L): -2.467 -0.213 0.920 1.237 -0.532 -0.072 RESID 28 (G): 1.703 ----- -0.651 0.206 ----- 0.354 RESID 29 (L): -2.071 0.416 -0.564 -2.200 3.104 0.666 RESID 30 (D): -0.259 -0.261 0.924 0.419 -0.964 -0.126 RESID 31 (A): -20.858 -0.331 -0.671 0.193 0.224 0.307 RESID 32 (A): -2.940 -0.089 1.025 -0.591 0.111 -0.179 RESID 33 (T): -0.493 -0.260 -0.113 1.017 -0.239 0.137 RESID 34 (I): -0.174 -0.388 -2.289 -2.113 -1.131 -0.703 RESID 35 (A): -9.753 0.434 0.877 -1.578 1.646 0.139 RESID 36 (T): -2.701 0.274 -1.891 -1.821 -1.067 0.416 RESID 37 (D): 0.084 0.090 -1.134 -1.562 0.045 0.339 RESID 38 (L): -1.712 0.296 -0.767 -0.686 0.094 -1.009 RESID 39 (P): ----- -0.325 1.695 0.606 -0.435 ----- RESID 40 (L): 9.148 0.280 1.020 0.210 2.027 1.225 RESID 41 (T): -0.036 0.338 1.703 -1.114 -0.129 -0.122 RESID 42 (S): 1.590 0.249 -1.827 0.066 -0.081 0.370 RESID 43 (Y): -0.436 0.392 -1.579 -0.188 1.247 0.111 RESID 44 (G): 20.826 ----- -0.007 -0.967 ----- -0.688 RESID 45 (L): 2.425 -0.157 -2.261 2.088 -0.014 -0.150 RESID 46 (D): 3.973 0.289 -0.784 -0.796 0.308 -0.556 RESID 47 (S): -0.736 -0.280 -0.495 0.731 -0.702 -0.063 RESID 48 (V): 3.940 -0.229 2.190 1.346 0.464 -0.002 RESID 49 (Y): -0.584 0.353 1.095 -1.096 1.303 0.406 RESID 50 (A): -1.291 -0.145 -0.899 1.039 0.666 0.536 RESID 51 (L): -2.238 0.123 0.907 0.230 1.026 0.181 RESID 52 (S): 1.974 0.232 0.074 0.347 -0.251 0.192 RESID 53 (I): 0.167 0.167 -0.167 0.278 1.368 -0.452 RESID 54 (A): -0.225 0.035 -0.572 0.664 -0.013 -0.098 RESID 55 (A): -1.590 0.387 0.936 0.194 -0.248 0.173 RESID 56 (E): 0.427 0.242 1.033 0.719 0.069 -0.155 RESID 57 (L): 2.128 -0.128 -0.564 -0.585 0.374 -0.048 RESID 58 (E): 1.880 0.154 0.707 0.799 0.901 0.397 RESID 59 (D): -2.994 0.091 -0.223 -0.095 0.771 0.042 RESID 60 (H): -1.578 0.151 -1.039 -0.541 0.233 0.251 RESID 61 (L): 0.434 0.043 -1.115 -1.239 1.028 0.724 RESID 62 (D): 2.697 -0.006 -0.056 -0.062 0.284 -0.316 RESID 63 (V): -3.345 0.014 0.648 -0.459 0.272 -0.203 RESID 64 (S): 0.669 -0.344 0.044 0.051 -0.783 0.061 RESID 65 (L): 1.198 -0.355 -0.778 -0.371 1.219 0.987 RESID 66 (D): 4.689 -0.209 0.272 -0.256 0.067 0.199 RESID 67 (P): ----- -0.148 -0.961 -0.646 0.062 ----- RESID 68 (T): -3.635 0.061 -1.323 -0.848 0.482 0.190 RESID 69 (L): 0.713 0.265 1.086 0.623 1.113 -0.110 RESID 70 (I): -3.036 0.170 -1.429 -2.102 -0.181 0.262 RESID 71 (W): 1.649 0.110 0.939 -0.344 0.013 -0.138 RESID 72 (D): -1.621 -0.109 -0.972 -0.906 -0.170 0.749 RESID 73 (H): -1.297 -0.005 -2.396 0.939 0.113 -0.350 RESID 74 (P): ----- 0.307 0.464 1.234 -1.151 ----- RESID 75 (T): 2.637 0.098 -1.242 -0.819 -0.883 0.198 RESID 76 (I): 1.292 0.028 1.992 0.093 -0.769 0.356 RESID 77 (D): 3.817 0.135 0.492 0.920 -0.337 1.509 RESID 78 (A): 1.895 0.195 0.985 0.205 0.473 0.981 RESID 79 (L): 1.162 -0.114 -0.687 0.482 1.150 0.968 RESID 80 (S): -0.855 0.283 -1.413 -4.159 -0.134 -0.350 RESID 81 (T): -1.710 0.279 -0.035 2.378 -1.854 -0.261 RESID 82 (A): -0.344 0.070 1.398 -0.456 -1.015 -0.341 RESID 83 (L): -1.627 -0.169 -0.906 0.086 0.194 0.176 RESID 84 (V): -1.768 -0.124 0.272 1.250 0.105 -0.628 RESID 85 (A): -1.463 -0.135 -0.021 -0.176 -0.340 -0.241 RESID 86 (E): -1.058 0.065 0.641 -1.247 0.099 -0.180 RESID 87 (L): 3.043 -0.237 2.043 1.352 -1.940 0.319 RESID 88 (R): -1.281 -0.233 1.279 1.247 -0.546 0.237 RESID 89 (S): -3.763 0.354 -0.223 0.103 0.548 -0.644 DATA CS_STAT_INFO N RMS: 4.820 ppm Count: 82 Average Difference: -0.122 +/- 4.848 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 90 Average Difference: -0.056 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 1.070 ppm Count: 87 Average Difference: -0.058 +/- 1.075 ppm DATA CS_STAT_INFO CA RMS: 1.117 ppm Count: 87 Average Difference: -0.030 +/- 1.123 ppm DATA CS_STAT_INFO CB RMS: 0.867 ppm Count: 84 Average Difference: -0.126 +/- 0.863 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 82 Average Difference: -0.114 +/- 0.529 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.433 4.433 4.400 0.033 RESID 3 (M): C 176.329 176.329 176.834 -0.505 RESID 3 (M): CA 55.845 55.845 55.172 0.673 RESID 3 (M): CB 32.364 32.364 32.542 -0.178 RESID 4 (S): N 116.189 116.189 117.048 -0.859 RESID 4 (S): HA 4.405 4.405 4.353 0.052 RESID 4 (S): C 174.319 174.319 174.490 -0.171 RESID 4 (S): CA 58.848 58.848 59.417 -0.569 RESID 4 (S): CB 63.741 63.741 63.720 0.021 RESID 4 (S): H 8.371 8.371 8.564 -0.193 RESID 5 (D): N 121.631 121.631 119.636 1.995 RESID 5 (D): HA 4.631 4.631 4.840 -0.209 RESID 5 (D): C 176.127 176.127 175.522 0.605 RESID 5 (D): CA 54.410 54.410 54.238 0.172 RESID 5 (D): CB 41.073 41.073 40.990 0.083 RESID 5 (D): H 8.350 8.350 8.438 -0.088 RESID 6 (L): N 122.230 122.230 122.088 0.142 RESID 6 (L): HA 4.325 4.325 4.695 -0.370 RESID 6 (L): C 177.530 177.530 176.256 1.274 RESID 6 (L): CA 55.216 55.216 53.976 1.240 RESID 6 (L): CB 41.936 41.936 43.840 -1.904 RESID 6 (L): H 8.136 8.136 7.748 0.388 RESID 7 (S): N 117.472 117.472 115.244 2.228 RESID 7 (S): HA 4.394 4.394 4.772 -0.378 RESID 7 (S): C 174.615 174.615 174.172 0.443 RESID 7 (S): CA 58.950 58.950 57.712 1.238 RESID 7 (S): CB 63.710 63.710 64.591 -0.881 RESID 7 (S): H 8.407 8.407 8.273 0.134 RESID 8 (T): N 113.875 113.875 112.661 1.214 RESID 8 (T): HA 4.566 4.566 3.982 0.584 RESID 8 (T): C 173.995 173.995 173.288 0.707 RESID 8 (T): CA 61.772 61.772 63.288 -1.516 RESID 8 (T): CB 69.595 69.595 68.181 1.414 RESID 8 (T): H 7.920 7.920 8.232 -0.312 RESID 9 (A): N 126.484 126.484 122.014 4.470 RESID 9 (A): HA 4.537 4.537 4.111 0.426 RESID 9 (A): C 174.855 174.855 174.640 0.215 RESID 9 (A): CA 50.848 50.848 51.735 -0.887 RESID 9 (A): CB 18.062 18.062 18.717 -0.655 RESID 9 (A): H 8.177 8.177 7.642 0.535 RESID 10 (P): HA 4.538 4.538 4.571 -0.033 RESID 10 (P): C 176.362 176.362 175.839 0.523 RESID 10 (P): CA 62.879 62.879 62.469 0.410 RESID 10 (P): CB 31.840 31.840 31.982 -0.141 RESID 11 (T): N 110.399 110.399 119.912 -9.513 RESID 11 (T): HA 4.399 4.399 4.550 -0.151 RESID 11 (T): C 175.097 175.097 175.838 -0.741 RESID 11 (T): CA 60.273 60.273 60.743 -0.470 RESID 11 (T): CB 71.369 71.369 71.236 0.133 RESID 11 (T): H 7.945 7.945 8.833 -0.888 RESID 12 (L): N 122.488 122.488 123.665 -1.177 RESID 12 (L): HA 3.922 3.922 3.962 -0.040 RESID 12 (L): C 178.399 178.399 178.049 0.350 RESID 12 (L): CA 58.947 58.947 59.609 -0.662 RESID 12 (L): CB 42.006 42.006 41.408 0.598 RESID 12 (L): H 8.802 8.802 8.830 -0.028 RESID 13 (D): N 115.249 115.249 117.692 -2.443 RESID 13 (D): HA 4.406 4.406 4.517 -0.111 RESID 13 (D): C 178.443 178.443 178.929 -0.486 RESID 13 (D): CA 57.507 57.507 57.403 0.104 RESID 13 (D): CB 40.704 40.704 39.653 1.051 RESID 13 (D): H 8.316 8.316 8.696 -0.380 RESID 14 (S): N 115.362 115.362 115.940 -0.578 RESID 14 (S): HA 4.327 4.327 4.293 0.034 RESID 14 (S): C 177.578 177.578 176.695 0.883 RESID 14 (S): CA 61.326 61.326 60.959 0.367 RESID 14 (S): CB 62.795 62.795 63.150 -0.355 RESID 14 (S): H 7.997 7.997 8.068 -0.071 RESID 15 (L): N 125.243 125.243 123.571 1.672 RESID 15 (L): HA 4.354 4.354 4.339 0.015 RESID 15 (L): C 178.061 178.061 178.821 -0.760 RESID 15 (L): CA 57.951 57.951 57.712 0.238 RESID 15 (L): CB 42.171 42.171 41.666 0.505 RESID 15 (L): H 8.351 8.351 8.624 -0.273 RESID 16 (R): N 119.501 119.501 119.810 -0.309 RESID 16 (R): HA 3.894 3.894 3.901 -0.007 RESID 16 (R): C 177.873 177.873 178.431 -0.558 RESID 16 (R): CA 61.062 61.062 59.412 1.650 RESID 16 (R): CB 30.629 30.629 29.887 0.742 RESID 16 (R): H 8.492 8.492 8.121 0.371 RESID 17 (V): N 116.369 116.369 115.380 0.989 RESID 17 (V): HA 3.625 3.625 3.750 -0.125 RESID 17 (V): C 177.909 177.909 177.510 0.399 RESID 17 (V): CA 66.311 66.311 65.807 0.504 RESID 17 (V): CB 32.004 32.004 30.781 1.223 RESID 17 (V): H 7.669 7.669 7.875 -0.206 RESID 18 (W): N 120.931 120.931 122.864 -1.933 RESID 18 (W): HA 4.105 4.105 4.212 -0.107 RESID 18 (W): C 179.322 179.322 177.827 1.495 RESID 18 (W): CA 62.090 62.090 60.074 2.016 RESID 18 (W): CB 29.281 29.281 28.501 0.780 RESID 18 (W): H 7.897 7.897 8.172 -0.275 RESID 19 (L): N 119.716 119.716 120.971 -1.255 RESID 19 (L): HA 3.792 3.792 2.264 1.528 RESID 19 (L): C 178.608 178.608 178.612 -0.004 RESID 19 (L): CA 58.306 58.306 57.254 1.052 RESID 19 (L): CB 43.542 43.542 41.423 2.119 RESID 19 (L): H 9.081 9.081 7.335 1.746 RESID 20 (V): N 120.030 120.030 119.262 0.768 RESID 20 (V): HA 3.255 3.255 3.450 -0.195 RESID 20 (V): C 177.019 177.019 177.188 -0.169 RESID 20 (V): CA 67.717 67.717 66.013 1.704 RESID 20 (V): CB 31.267 31.267 31.152 0.115 RESID 20 (V): H 8.352 8.352 7.498 0.854 RESID 21 (D): N 118.576 118.576 120.253 -1.677 RESID 21 (D): HA 4.194 4.194 4.252 -0.058 RESID 21 (D): C 179.001 179.001 177.860 1.141 RESID 21 (D): CA 57.423 57.423 57.337 0.086 RESID 21 (D): CB 40.153 40.153 40.099 0.054 RESID 21 (D): H 7.483 7.483 8.531 -1.048 RESID 22 (C): N 121.824 121.824 118.931 2.893 RESID 22 (C): HA 3.764 3.764 3.885 -0.121 RESID 22 (C): C 178.089 178.089 176.570 1.519 RESID 22 (C): CA 61.882 61.882 62.381 -0.499 RESID 22 (C): CB 26.883 26.883 26.166 0.716 RESID 22 (C): H 8.203 8.203 7.948 0.255 RESID 23 (V): N 120.075 120.075 120.809 -0.734 RESID 23 (V): HA 3.355 3.355 3.327 0.028 RESID 23 (V): C 177.280 177.280 177.262 0.018 RESID 23 (V): CA 67.315 67.315 67.022 0.293 RESID 23 (V): CB 31.574 31.574 31.283 0.291 RESID 23 (V): H 8.716 8.716 7.602 1.114 RESID 24 (A): N 121.336 121.336 122.115 -0.779 RESID 24 (A): HA 3.617 3.617 3.808 -0.191 RESID 24 (A): C 180.241 180.241 179.458 0.783 RESID 24 (A): CA 56.165 56.165 55.378 0.787 RESID 24 (A): CB 17.269 17.269 17.961 -0.692 RESID 24 (A): H 8.720 8.720 8.338 0.382 RESID 25 (G): N 127.230 127.230 106.289 20.941 RESID 25 (G): C 176.751 176.751 176.038 0.713 RESID 25 (G): CA 46.725 46.725 46.775 -0.050 RESID 25 (G): H 7.999 7.999 7.883 0.116 RESID 26 (H): N 118.391 118.391 118.979 -0.588 RESID 26 (H): HA 4.320 4.320 4.334 -0.014 RESID 26 (H): C 176.194 176.194 177.270 -1.076 RESID 26 (H): CA 59.195 59.195 57.996 1.199 RESID 26 (H): CB 29.148 29.148 29.495 -0.347 RESID 26 (H): H 7.777 7.777 7.798 -0.021 RESID 27 (L): N 115.175 115.175 116.242 -1.067 RESID 27 (L): HA 4.050 4.050 4.314 -0.264 RESID 27 (L): C 176.896 176.896 178.095 -1.199 RESID 27 (L): CA 54.956 54.956 55.707 -0.751 RESID 27 (L): CB 42.363 42.363 42.939 -0.576 RESID 27 (L): H 7.955 7.955 8.421 -0.466 RESID 28 (G): N 109.489 109.489 106.331 3.158 RESID 28 (G): C 174.510 174.510 174.770 -0.260 RESID 28 (G): CA 46.760 46.760 45.392 1.368 RESID 28 (G): H 7.768 7.768 8.295 -0.527 RESID 29 (L): N 118.747 118.747 120.182 -1.435 RESID 29 (L): HA 4.595 4.595 4.298 0.297 RESID 29 (L): C 175.604 175.604 176.480 -0.876 RESID 29 (L): CA 52.510 52.510 54.638 -2.128 RESID 29 (L): CB 45.600 45.600 42.418 3.182 RESID 29 (L): H 7.883 7.883 7.485 0.398 RESID 30 (D): N 119.300 119.300 119.495 -0.195 RESID 30 (D): HA 4.483 4.483 4.673 -0.190 RESID 30 (D): C 178.020 178.020 177.042 0.978 RESID 30 (D): CA 53.754 53.754 54.061 -0.307 RESID 30 (D): CB 41.508 41.508 41.977 -0.469 RESID 30 (D): H 8.339 8.339 8.478 -0.139 RESID 31 (A): N 107.440 107.440 128.625 -21.185 RESID 31 (A): HA 3.628 3.628 3.950 -0.322 RESID 31 (A): C 178.446 178.446 178.863 -0.417 RESID 31 (A): CA 55.454 55.454 55.029 0.425 RESID 31 (A): CB 18.717 18.717 18.749 -0.032 RESID 31 (A): H 9.073 9.073 8.680 0.393 RESID 32 (A): N 117.027 117.027 119.851 -2.824 RESID 32 (A): HA 4.124 4.124 4.191 -0.067 RESID 32 (A): C 178.812 178.812 177.961 0.851 RESID 32 (A): CA 53.841 53.841 53.968 -0.127 RESID 32 (A): CB 18.597 18.597 18.134 0.463 RESID 32 (A): H 8.371 8.371 8.530 -0.159 RESID 33 (T): N 107.351 107.351 108.632 -1.281 RESID 33 (T): HA 4.314 4.314 4.633 -0.319 RESID 33 (T): C 174.256 174.256 174.261 -0.005 RESID 33 (T): CA 61.934 61.934 60.883 1.051 RESID 33 (T): CB 69.812 69.812 70.002 -0.191 RESID 33 (T): H 7.870 7.870 7.490 0.380 RESID 34 (I): N 122.110 122.110 122.383 -0.273 RESID 34 (I): HA 3.641 3.641 4.059 -0.418 RESID 34 (I): C 174.236 174.236 176.218 -1.982 RESID 34 (I): CA 60.686 60.686 62.230 -1.544 RESID 34 (I): CB 36.987 36.987 38.395 -1.408 RESID 34 (I): H 7.006 7.006 7.738 -0.732 RESID 35 (A): N 107.070 107.070 118.112 -11.042 RESID 35 (A): HA 4.763 4.763 4.382 0.381 RESID 35 (A): C 179.475 179.475 178.972 0.503 RESID 35 (A): CA 50.806 50.806 52.769 -1.963 RESID 35 (A): CB 20.294 20.294 18.830 1.464 RESID 35 (A): H 8.445 8.445 8.068 0.377 RESID 36 (T): N 112.131 112.131 114.954 -2.823 RESID 36 (T): HA 4.124 4.124 3.847 0.277 RESID 36 (T): C 173.072 173.072 174.976 -1.904 RESID 36 (T): CA 64.129 64.129 65.844 -1.715 RESID 36 (T): CB 67.363 67.363 68.310 -0.947 RESID 36 (T): H 9.005 9.005 8.520 0.485 RESID 37 (D): N 116.976 116.976 118.773 -1.797 RESID 37 (D): HA 4.752 4.752 4.719 0.033 RESID 37 (D): C 175.440 175.440 176.615 -1.175 RESID 37 (D): CA 52.265 52.265 54.672 -2.407 RESID 37 (D): CB 40.676 40.676 40.854 -0.178 RESID 37 (D): H 8.599 8.599 8.520 0.079 RESID 38 (L): N 120.576 120.576 120.947 -0.371 RESID 38 (L): HA 4.966 4.966 4.755 0.211 RESID 38 (L): C 174.342 174.342 175.150 -0.808 RESID 38 (L): CA 51.765 51.765 51.929 -0.164 RESID 38 (L): CB 43.470 43.470 42.757 0.713 RESID 38 (L): H 6.888 6.888 7.755 -0.867 RESID 39 (P): HA 4.326 4.326 4.590 -0.264 RESID 39 (P): C 179.463 179.463 178.017 1.446 RESID 39 (P): CA 62.686 62.686 62.053 0.633 RESID 39 (P): CB 32.013 32.013 32.399 -0.386 RESID 40 (L): N 124.956 124.956 115.330 9.626 RESID 40 (L): HA 4.293 4.293 3.712 0.581 RESID 40 (L): C 179.437 179.437 178.059 1.378 RESID 40 (L): CA 57.933 57.933 57.436 0.497 RESID 40 (L): CB 42.555 42.555 40.941 1.614 RESID 40 (L): H 9.138 9.138 8.042 1.096 RESID 41 (T): N 110.392 110.392 115.786 -5.394 RESID 41 (T): HA 4.291 4.291 3.935 0.356 RESID 41 (T): C 178.361 178.361 176.566 1.795 RESID 41 (T): CA 64.361 64.361 66.528 -2.167 RESID 41 (T): CB 68.141 68.141 67.712 0.429 RESID 41 (T): H 8.111 8.111 8.253 -0.142 RESID 42 (S): N 119.740 119.740 117.971 1.769 RESID 42 (S): HA 4.271 4.271 4.067 0.204 RESID 42 (S): C 174.329 174.329 176.120 -1.791 RESID 42 (S): CA 61.374 61.374 60.918 0.456 RESID 42 (S): CB 62.709 62.709 62.847 -0.138 RESID 42 (S): H 8.185 8.185 7.586 0.599 RESID 43 (Y): N 118.040 118.040 118.387 -0.347 RESID 43 (Y): HA 4.684 4.684 4.352 0.332 RESID 43 (Y): C 175.130 175.130 176.813 -1.683 RESID 43 (Y): CA 57.491 57.491 56.971 0.520 RESID 43 (Y): CB 39.154 39.154 37.901 1.253 RESID 43 (Y): H 7.306 7.306 7.184 0.122 RESID 44 (G): N 128.440 128.440 107.548 20.892 RESID 44 (G): C 174.473 174.473 174.488 -0.015 RESID 44 (G): CA 44.749 44.749 45.711 -0.962 RESID 44 (G): H 7.581 7.581 8.280 -0.699 RESID 45 (L): N 119.632 119.632 117.278 2.354 RESID 45 (L): HA 4.062 4.062 4.003 0.059 RESID 45 (L): C 174.242 174.242 176.422 -2.180 RESID 45 (L): CA 56.991 56.991 55.064 1.927 RESID 45 (L): CB 42.355 42.355 42.075 0.279 RESID 45 (L): H 7.186 7.186 7.232 -0.046 RESID 46 (D): N 125.972 125.972 123.200 2.772 RESID 46 (D): HA 4.948 4.948 4.644 0.304 RESID 46 (D): C 176.681 176.681 177.571 -0.890 RESID 46 (D): CA 52.602 52.602 54.045 -1.443 RESID 46 (D): CB 42.627 42.627 41.656 0.971 RESID 46 (D): H 7.639 7.639 7.939 -0.300 RESID 47 (S): N 114.070 114.070 114.717 -0.647 RESID 47 (S): HA 4.258 4.258 4.501 -0.243 RESID 47 (S): C 175.752 175.752 176.553 -0.801 RESID 47 (S): CA 62.092 62.092 61.263 0.829 RESID 47 (S): CB 62.795 62.795 63.099 -0.304 RESID 47 (S): H 8.689 8.689 8.599 0.090 RESID 48 (V): N 122.568 122.568 120.625 1.943 RESID 48 (V): HA 3.718 3.718 3.873 -0.155 RESID 48 (V): C 179.567 179.567 177.796 1.771 RESID 48 (V): CA 66.184 66.184 64.778 1.407 RESID 48 (V): CB 31.441 31.441 31.405 0.036 RESID 48 (V): H 7.601 7.601 8.347 -0.746 RESID 49 (Y): N 120.689 120.689 119.402 1.287 RESID 49 (Y): HA 4.449 4.449 4.089 0.360 RESID 49 (Y): C 178.575 178.575 177.308 1.267 RESID 49 (Y): CA 60.553 60.553 62.257 -1.704 RESID 49 (Y): CB 38.878 38.878 37.605 1.273 RESID 49 (Y): H 8.656 8.656 7.564 1.092 RESID 50 (A): N 120.368 120.368 122.086 -1.718 RESID 50 (A): HA 3.755 3.755 3.950 -0.195 RESID 50 (A): C 178.950 178.950 179.960 -1.010 RESID 50 (A): CA 55.923 55.923 54.884 1.039 RESID 50 (A): CB 18.301 18.301 17.767 0.534 RESID 50 (A): H 8.610 8.610 7.916 0.694 RESID 51 (L): N 117.217 117.217 119.562 -2.345 RESID 51 (L): HA 4.087 4.087 3.955 0.132 RESID 51 (L): C 179.836 179.836 179.063 0.773 RESID 51 (L): CA 57.982 57.982 57.853 0.129 RESID 51 (L): CB 41.649 41.649 40.627 1.022 RESID 51 (L): H 7.777 7.777 7.603 0.174 RESID 52 (S): N 116.010 116.010 114.488 1.522 RESID 52 (S): HA 4.322 4.322 4.164 0.158 RESID 52 (S): C 177.047 177.047 177.232 -0.185 RESID 52 (S): CA 61.819 61.819 61.514 0.305 RESID 52 (S): CB 62.775 62.775 63.098 -0.323 RESID 52 (S): H 7.698 7.698 7.493 0.205 RESID 53 (I): N 122.233 122.233 121.898 0.335 RESID 53 (I): HA 3.568 3.568 3.627 -0.059 RESID 53 (I): C 177.401 177.401 177.725 -0.324 RESID 53 (I): CA 64.772 64.772 64.734 0.038 RESID 53 (I): CB 37.757 37.757 36.655 1.102 RESID 53 (I): H 8.123 8.123 8.720 -0.597 RESID 54 (A): N 121.615 121.615 121.991 -0.376 RESID 54 (A): HA 3.903 3.903 3.956 -0.053 RESID 54 (A): C 178.862 178.862 179.530 -0.668 RESID 54 (A): CA 55.935 55.935 55.332 0.603 RESID 54 (A): CB 17.757 17.757 17.790 -0.033 RESID 54 (A): H 8.237 8.237 8.506 -0.269 RESID 55 (A): N 118.798 118.798 120.640 -1.842 RESID 55 (A): HA 4.294 4.294 4.045 0.249 RESID 55 (A): C 180.737 180.737 179.998 0.739 RESID 55 (A): CA 54.997 54.997 54.627 0.370 RESID 55 (A): CB 18.034 18.034 18.270 -0.235 RESID 55 (A): H 7.852 7.852 7.809 0.043 RESID 56 (E): N 119.441 119.441 119.818 -0.377 RESID 56 (E): HA 4.307 4.307 4.229 0.078 RESID 56 (E): C 180.105 180.105 179.336 0.769 RESID 56 (E): CA 59.537 59.537 59.499 0.038 RESID 56 (E): CB 29.437 29.437 29.473 -0.036 RESID 56 (E): H 7.884 7.884 8.095 -0.211 RESID 57 (L): N 121.936 121.936 119.158 2.778 RESID 57 (L): HA 3.921 3.921 4.184 -0.263 RESID 57 (L): C 178.628 178.628 179.408 -0.780 RESID 57 (L): CA 58.266 58.266 58.537 -0.271 RESID 57 (L): CB 42.326 42.326 42.032 0.294 RESID 57 (L): H 8.620 8.620 8.675 -0.055 RESID 58 (E): N 119.453 119.453 117.676 1.777 RESID 58 (E): HA 4.021 4.021 4.035 -0.014 RESID 58 (E): C 179.471 179.471 178.998 0.473 RESID 58 (E): CA 59.998 59.998 58.968 1.030 RESID 58 (E): CB 29.703 29.703 29.029 0.674 RESID 58 (E): H 8.481 8.481 8.253 0.228 RESID 59 (D): N 117.533 117.533 120.529 -2.996 RESID 59 (D): HA 4.475 4.475 4.436 0.039 RESID 59 (D): C 177.832 177.832 178.762 -0.930 RESID 59 (D): CA 56.730 56.730 56.618 0.112 RESID 59 (D): CB 41.579 41.579 40.621 0.958 RESID 59 (D): H 7.768 7.768 8.241 -0.473 RESID 60 (H): N 116.220 116.220 118.702 -2.482 RESID 60 (H): HA 4.407 4.407 4.352 0.055 RESID 60 (H): C 175.797 175.797 176.355 -0.558 RESID 60 (H): CA 58.155 58.155 58.911 -0.756 RESID 60 (H): CB 29.910 29.910 29.999 -0.089 RESID 60 (H): H 8.276 8.276 7.886 0.390 RESID 61 (L): N 115.186 115.186 118.468 -3.282 RESID 61 (L): HA 4.182 4.182 4.371 -0.189 RESID 61 (L): C 175.794 175.794 176.102 -0.308 RESID 61 (L): CA 54.363 54.363 53.852 0.511 RESID 61 (L): CB 43.226 43.226 41.011 2.215 RESID 61 (L): H 8.210 8.210 7.379 0.831 RESID 62 (D): N 119.028 119.028 119.427 -0.399 RESID 62 (D): HA 4.429 4.429 4.296 0.133 RESID 62 (D): C 174.610 174.610 175.266 -0.656 RESID 62 (D): CA 54.914 54.914 55.658 -0.744 RESID 62 (D): CB 39.379 39.379 39.556 -0.177 RESID 62 (D): H 8.019 8.019 7.639 0.380 RESID 63 (V): N 110.967 110.967 113.718 -2.751 RESID 63 (V): HA 4.526 4.526 4.400 0.126 RESID 63 (V): C 174.227 174.227 173.685 0.542 RESID 63 (V): CA 59.196 59.196 59.512 -0.316 RESID 63 (V): CB 35.518 35.518 35.825 -0.307 RESID 63 (V): H 7.394 7.394 7.886 -0.492 RESID 64 (S): N 116.252 116.252 116.556 -0.304 RESID 64 (S): HA 4.648 4.648 4.736 -0.088 RESID 64 (S): C 174.091 174.091 173.508 0.583 RESID 64 (S): CA 57.416 57.416 57.633 -0.217 RESID 64 (S): CB 63.835 63.835 64.487 -0.652 RESID 64 (S): H 8.214 8.214 8.049 0.165 RESID 65 (L): N 125.917 125.917 123.938 1.979 RESID 65 (L): HA 4.548 4.548 4.705 -0.157 RESID 65 (L): C 175.819 175.819 175.508 0.311 RESID 65 (L): CA 53.530 53.530 54.187 -0.657 RESID 65 (L): CB 44.310 44.310 43.612 0.698 RESID 65 (L): H 9.101 9.101 8.043 1.058 RESID 66 (D): N 124.439 124.439 120.532 3.907 RESID 66 (D): HA 4.812 4.812 5.064 -0.253 RESID 66 (D): C 175.761 175.761 175.552 0.209 RESID 66 (D): CA 51.788 51.788 51.673 0.115 RESID 66 (D): CB 42.170 42.170 41.963 0.207 RESID 66 (D): H 8.514 8.514 7.974 0.540 RESID 67 (P): HA 4.215 4.215 4.266 -0.051 RESID 67 (P): C 177.725 177.725 178.230 -0.505 RESID 67 (P): CA 64.891 64.891 65.961 -1.070 RESID 67 (P): CB 32.124 32.124 31.948 0.176 RESID 68 (T): N 110.689 110.689 108.792 1.897 RESID 68 (T): HA 4.340 4.340 4.232 0.108 RESID 68 (T): C 175.675 175.675 176.012 -0.337 RESID 68 (T): CA 64.362 64.362 64.946 -0.584 RESID 68 (T): CB 69.016 69.016 68.368 0.648 RESID 68 (T): H 8.459 8.459 8.363 0.096 RESID 69 (L): N 122.728 122.728 120.703 2.025 RESID 69 (L): HA 4.211 4.211 4.044 0.167 RESID 69 (L): C 178.891 178.891 177.771 1.120 RESID 69 (L): CA 58.293 58.293 57.105 1.188 RESID 69 (L): CB 42.727 42.727 41.941 0.786 RESID 69 (L): H 7.808 7.808 7.387 0.421 RESID 70 (I): N 115.781 115.781 118.375 -2.594 RESID 70 (I): HA 3.728 3.728 3.530 0.198 RESID 70 (I): C 175.998 175.998 177.158 -1.160 RESID 70 (I): CA 63.215 63.215 65.563 -2.348 RESID 70 (I): CB 37.580 37.580 37.796 -0.216 RESID 70 (I): H 7.651 7.651 7.983 -0.332 RESID 71 (W): N 118.548 118.548 114.356 4.192 RESID 71 (W): HA 4.501 4.501 4.459 0.042 RESID 71 (W): C 177.869 177.869 177.072 0.797 RESID 71 (W): CA 57.874 57.874 57.333 0.541 RESID 71 (W): CB 29.419 29.419 29.422 -0.003 RESID 71 (W): H 7.207 7.207 7.399 -0.192 RESID 72 (D): N 116.858 116.858 118.830 -1.972 RESID 72 (D): HA 4.465 4.465 4.625 -0.160 RESID 72 (D): C 176.148 176.148 176.910 -0.762 RESID 72 (D): CA 55.103 55.103 55.524 -0.421 RESID 72 (D): CB 40.701 40.701 41.572 -0.871 RESID 72 (D): H 8.070 8.070 7.813 0.257 RESID 73 (H): N 116.676 116.676 117.409 -0.733 RESID 73 (H): HA 4.967 4.967 5.033 -0.066 RESID 73 (H): C 171.662 171.662 173.667 -2.005 RESID 73 (H): CA 53.085 53.085 52.151 0.934 RESID 73 (H): CB 28.462 28.462 28.383 0.079 RESID 73 (H): H 7.550 7.550 7.621 -0.071 RESID 74 (P): HA 4.744 4.744 4.409 0.335 RESID 74 (P): C 176.973 176.973 176.293 0.680 RESID 74 (P): CA 65.121 65.121 63.763 1.358 RESID 74 (P): CB 31.743 31.743 32.609 -0.866 RESID 75 (T): N 109.710 109.710 108.239 1.471 RESID 75 (T): HA 4.799 4.799 4.658 0.141 RESID 75 (T): C 174.104 174.104 175.257 -1.153 RESID 75 (T): CA 58.430 58.430 59.632 -1.202 RESID 75 (T): CB 71.148 71.148 71.430 -0.282 RESID 75 (T): H 7.495 7.495 7.351 0.144 RESID 76 (I): N 123.173 123.173 122.968 0.205 RESID 76 (I): HA 3.722 3.722 3.639 0.083 RESID 76 (I): C 179.258 179.258 177.326 1.932 RESID 76 (I): CA 65.894 65.894 66.068 -0.174 RESID 76 (I): CB 37.014 37.014 37.780 -0.766 RESID 76 (I): H 9.386 9.386 8.919 0.467 RESID 77 (D): N 123.849 123.849 119.856 3.993 RESID 77 (D): HA 4.338 4.338 4.300 0.038 RESID 77 (D): C 178.211 178.211 178.215 -0.004 RESID 77 (D): CA 58.388 58.388 57.632 0.756 RESID 77 (D): CB 40.090 40.090 39.996 0.094 RESID 77 (D): H 9.561 9.561 7.934 1.627 RESID 78 (A): N 123.718 123.718 122.314 1.404 RESID 78 (A): HA 4.183 4.183 4.034 0.149 RESID 78 (A): C 180.705 180.705 179.443 1.262 RESID 78 (A): CA 54.837 54.837 54.896 -0.059 RESID 78 (A): CB 18.918 18.918 18.609 0.309 RESID 78 (A): H 8.441 8.441 7.488 0.953 RESID 79 (L): N 121.699 121.699 119.848 1.851 RESID 79 (L): HA 3.955 3.955 4.078 -0.123 RESID 79 (L): C 178.243 178.243 178.816 -0.573 RESID 79 (L): CA 58.153 58.153 57.395 0.758 RESID 79 (L): CB 41.845 41.845 41.111 0.734 RESID 79 (L): H 8.961 8.961 8.453 0.508 RESID 80 (S): N 113.533 113.533 115.098 -1.565 RESID 80 (S): HA 4.477 4.477 4.220 0.257 RESID 80 (S): C 175.479 175.479 177.023 -1.544 RESID 80 (S): CA 58.342 58.342 62.251 -3.909 RESID 80 (S): CB 62.825 62.825 62.146 0.679 RESID 80 (S): H 8.573 8.573 8.844 -0.271 RESID 81 (T): N 117.244 117.244 119.742 -2.498 RESID 81 (T): HA 4.202 4.202 3.927 0.275 RESID 81 (T): C 176.420 176.420 176.489 -0.069 RESID 81 (T): CA 68.943 68.943 66.743 2.200 RESID 81 (T): CB 66.779 66.779 68.512 -1.733 RESID 81 (T): H 7.717 7.717 7.874 -0.157 RESID 82 (A): N 123.805 123.805 124.072 -0.267 RESID 82 (A): HA 4.046 4.046 4.122 -0.076 RESID 82 (A): C 180.264 180.264 179.308 0.956 RESID 82 (A): CA 54.738 54.738 54.914 -0.176 RESID 82 (A): CB 17.419 17.419 18.119 -0.700 RESID 82 (A): H 7.807 7.807 7.780 0.027 RESID 83 (L): N 118.447 118.447 120.096 -1.649 RESID 83 (L): HA 3.924 3.924 4.081 -0.157 RESID 83 (L): C 178.602 178.602 179.490 -0.888 RESID 83 (L): CA 57.688 57.688 57.588 0.100 RESID 83 (L): CB 42.501 42.501 42.304 0.197 RESID 83 (L): H 8.296 8.296 8.202 0.094 RESID 84 (V): N 117.009 117.009 118.969 -1.960 RESID 84 (V): HA 3.605 3.605 3.719 -0.114 RESID 84 (V): C 177.903 177.903 177.649 0.254 RESID 84 (V): CA 66.418 66.418 65.146 1.272 RESID 84 (V): CB 31.357 31.357 31.233 0.124 RESID 84 (V): H 7.891 7.891 8.628 -0.737 RESID 85 (A): N 120.913 120.913 121.920 -1.007 RESID 85 (A): HA 4.170 4.170 4.060 0.110 RESID 85 (A): C 179.937 179.937 179.298 0.639 RESID 85 (A): CA 54.618 54.618 55.310 -0.692 RESID 85 (A): CB 18.111 18.111 18.134 -0.023 RESID 85 (A): H 7.479 7.479 7.869 -0.390 RESID 86 (E): N 116.850 116.850 118.985 -2.135 RESID 86 (E): HA 4.182 4.182 4.052 0.130 RESID 86 (E): C 178.085 178.085 177.640 0.445 RESID 86 (E): CA 57.388 57.388 58.591 -1.203 RESID 86 (E): CB 29.520 29.520 28.926 0.594 RESID 86 (E): H 7.705 7.705 7.923 -0.218 RESID 87 (L): N 119.107 119.107 117.390 1.717 RESID 87 (L): HA 4.188 4.188 4.318 -0.130 RESID 87 (L): C 177.554 177.554 177.325 0.229 RESID 87 (L): CA 56.027 56.027 55.371 0.656 RESID 87 (L): CB 42.003 42.003 42.495 -0.492 RESID 87 (L): H 7.832 7.832 7.599 0.233 RESID 88 (R): N 119.046 119.046 119.837 -0.791 RESID 88 (R): HA 4.336 4.336 4.322 0.014 RESID 88 (R): C 176.360 176.360 177.115 -0.755 RESID 88 (R): CA 56.529 56.529 56.355 0.174 RESID 88 (R): CB 30.599 30.599 29.792 0.807 RESID 88 (R): H 7.922 7.922 7.904 0.018 RESID 89 (S): N 116.398 116.398 116.462 -0.064 RESID 89 (S): HA 4.441 4.441 4.241 0.200 RESID 89 (S): C 173.377 173.377 174.864 -1.487 RESID 89 (S): CA 58.396 58.396 59.917 -1.521 RESID 89 (S): CB 64.055 64.055 63.103 0.952 RESID 89 (S): H 8.051 8.051 8.329 -0.278 N HA C CA CB H RESID 4 (S): -0.859 0.052 -0.171 -0.569 0.021 -0.193 RESID 5 (D): 1.995 -0.209 0.605 0.172 0.083 -0.088 RESID 6 (L): 0.142 -0.370 1.274 1.240 -1.904 0.388 RESID 7 (S): 2.228 -0.378 0.443 1.238 -0.881 0.134 RESID 8 (T): 1.214 0.584 0.707 -1.516 1.414 -0.312 RESID 9 (A): 4.470 0.426 0.215 -0.887 -0.655 0.535 RESID 10 (P): ----- -0.033 0.523 0.410 -0.141 ----- RESID 11 (T): -9.513 -0.151 -0.741 -0.470 0.133 -0.888 RESID 12 (L): -1.177 -0.040 0.350 -0.662 0.598 -0.028 RESID 13 (D): -2.443 -0.111 -0.486 0.104 1.051 -0.380 RESID 14 (S): -0.578 0.034 0.883 0.367 -0.355 -0.071 RESID 15 (L): 1.672 0.015 -0.760 0.238 0.505 -0.273 RESID 16 (R): -0.309 -0.007 -0.558 1.650 0.742 0.371 RESID 17 (V): 0.989 -0.125 0.399 0.504 1.223 -0.206 RESID 18 (W): -1.933 -0.107 1.495 2.016 0.780 -0.275 RESID 19 (L): -1.255 1.528 -0.004 1.052 2.119 1.746 RESID 20 (V): 0.768 -0.195 -0.169 1.704 0.115 0.854 RESID 21 (D): -1.677 -0.058 1.141 0.086 0.054 -1.048 RESID 22 (C): 2.893 -0.121 1.519 -0.499 0.716 0.255 RESID 23 (V): -0.734 0.028 0.018 0.293 0.291 1.114 RESID 24 (A): -0.779 -0.191 0.783 0.787 -0.692 0.382 RESID 25 (G): 20.941 ----- 0.713 -0.050 ----- 0.116 RESID 26 (H): -0.588 -0.014 -1.076 1.199 -0.347 -0.021 RESID 27 (L): -1.067 -0.264 -1.199 -0.751 -0.576 -0.466 RESID 28 (G): 3.158 ----- -0.260 1.368 ----- -0.527 RESID 29 (L): -1.435 0.297 -0.876 -2.128 3.182 0.398 RESID 30 (D): -0.195 -0.190 0.978 -0.307 -0.469 -0.139 RESID 31 (A): -21.185 -0.322 -0.417 0.425 -0.032 0.393 RESID 32 (A): -2.824 -0.067 0.851 -0.127 0.463 -0.159 RESID 33 (T): -1.281 -0.319 -0.005 1.051 -0.191 0.380 RESID 34 (I): -0.273 -0.418 -1.982 -1.544 -1.408 -0.732 RESID 35 (A): -11.042 0.381 0.503 -1.963 1.464 0.377 RESID 36 (T): -2.823 0.277 -1.904 -1.715 -0.947 0.485 RESID 37 (D): -1.797 0.033 -1.175 -2.407 -0.178 0.079 RESID 38 (L): -0.371 0.211 -0.808 -0.164 0.713 -0.867 RESID 39 (P): ----- -0.264 1.446 0.633 -0.386 ----- RESID 40 (L): 9.626 0.581 1.378 0.497 1.614 1.096 RESID 41 (T): -5.394 0.356 1.795 -2.167 0.429 -0.142 RESID 42 (S): 1.769 0.204 -1.791 0.456 -0.138 0.599 RESID 43 (Y): -0.347 0.332 -1.683 0.520 1.253 0.122 RESID 44 (G): 20.892 ----- -0.015 -0.962 ----- -0.699 RESID 45 (L): 2.354 0.059 -2.180 1.927 0.279 -0.046 RESID 46 (D): 2.772 0.304 -0.890 -1.443 0.971 -0.300 RESID 47 (S): -0.647 -0.243 -0.801 0.829 -0.304 0.090 RESID 48 (V): 1.943 -0.155 1.771 1.407 0.036 -0.746 RESID 49 (Y): 1.287 0.360 1.267 -1.704 1.273 1.092 RESID 50 (A): -1.718 -0.195 -1.010 1.039 0.534 0.694 RESID 51 (L): -2.345 0.132 0.773 0.129 1.022 0.174 RESID 52 (S): 1.522 0.158 -0.185 0.305 -0.323 0.205 RESID 53 (I): 0.335 -0.059 -0.324 0.038 1.102 -0.597 RESID 54 (A): -0.376 -0.053 -0.668 0.603 -0.033 -0.269 RESID 55 (A): -1.842 0.249 0.739 0.370 -0.235 0.043 RESID 56 (E): -0.377 0.078 0.769 0.038 -0.036 -0.211 RESID 57 (L): 2.778 -0.263 -0.780 -0.271 0.294 -0.055 RESID 58 (E): 1.777 -0.014 0.473 1.030 0.674 0.228 RESID 59 (D): -2.996 0.039 -0.930 0.112 0.958 -0.473 RESID 60 (H): -2.482 0.055 -0.558 -0.756 -0.089 0.390 RESID 61 (L): -3.282 -0.189 -0.308 0.511 2.215 0.831 RESID 62 (D): -0.399 0.133 -0.656 -0.744 -0.177 0.380 RESID 63 (V): -2.751 0.126 0.542 -0.316 -0.307 -0.492 RESID 64 (S): -0.304 -0.088 0.583 -0.217 -0.652 0.165 RESID 65 (L): 1.979 -0.157 0.311 -0.657 0.698 1.058 RESID 66 (D): 3.907 -0.253 0.209 0.115 0.207 0.540 RESID 67 (P): ----- -0.051 -0.505 -1.070 0.176 ----- RESID 68 (T): 1.897 0.108 -0.337 -0.584 0.648 0.096 RESID 69 (L): 2.025 0.167 1.120 1.188 0.786 0.421 RESID 70 (I): -2.594 0.198 -1.160 -2.348 -0.216 -0.332 RESID 71 (W): 4.192 0.042 0.797 0.541 -0.003 -0.192 RESID 72 (D): -1.972 -0.160 -0.762 -0.421 -0.871 0.257 RESID 73 (H): -0.733 -0.066 -2.005 0.934 0.079 -0.071 RESID 74 (P): ----- 0.335 0.680 1.358 -0.866 ----- RESID 75 (T): 1.471 0.141 -1.153 -1.202 -0.282 0.144 RESID 76 (I): 0.205 0.083 1.932 -0.174 -0.766 0.467 RESID 77 (D): 3.993 0.038 -0.004 0.756 0.094 1.627 RESID 78 (A): 1.404 0.149 1.262 -0.059 0.309 0.953 RESID 79 (L): 1.851 -0.123 -0.573 0.758 0.734 0.508 RESID 80 (S): -1.565 0.257 -1.544 -3.909 0.679 -0.271 RESID 81 (T): -2.498 0.275 -0.069 2.200 -1.733 -0.157 RESID 82 (A): -0.267 -0.076 0.956 -0.176 -0.700 0.027 RESID 83 (L): -1.649 -0.157 -0.888 0.100 0.197 0.094 RESID 84 (V): -1.960 -0.114 0.254 1.272 0.124 -0.737 RESID 85 (A): -1.007 0.110 0.639 -0.692 -0.023 -0.390 RESID 86 (E): -2.135 0.130 0.445 -1.203 0.594 -0.218 RESID 87 (L): 1.717 -0.130 0.229 0.656 -0.492 0.233 RESID 88 (R): -0.791 0.014 -0.755 0.174 0.807 0.018 RESID 89 (S): -0.064 0.200 -1.487 -1.521 0.952 -0.278 DATA CS_STAT_INFO N RMS: 4.862 ppm Count: 82 Average Difference: -0.043 +/- 4.892 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 90 Average Difference: -0.055 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.972 ppm Count: 87 Average Difference: 0.038 +/- 0.977 ppm DATA CS_STAT_INFO CA RMS: 1.116 ppm Count: 87 Average Difference: 0.015 +/- 1.123 ppm DATA CS_STAT_INFO CB RMS: 0.853 ppm Count: 84 Average Difference: -0.212 +/- 0.831 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 82 Average Difference: -0.088 +/- 0.540 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.433 4.433 4.312 0.121 RESID 3 (M): C 176.329 176.329 175.513 0.816 RESID 3 (M): CA 55.845 55.845 56.342 -0.497 RESID 3 (M): CB 32.364 32.364 31.666 0.698 RESID 4 (S): N 116.189 116.189 118.900 -2.711 RESID 4 (S): HA 4.405 4.405 4.736 -0.331 RESID 4 (S): C 174.319 174.319 173.496 0.823 RESID 4 (S): CA 58.848 58.848 57.606 1.242 RESID 4 (S): CB 63.741 63.741 64.361 -0.620 RESID 4 (S): H 8.371 8.371 8.617 -0.246 RESID 5 (D): N 121.631 121.631 121.498 0.133 RESID 5 (D): HA 4.631 4.631 4.651 -0.020 RESID 5 (D): C 176.127 176.127 175.528 0.599 RESID 5 (D): CA 54.410 54.410 53.591 0.819 RESID 5 (D): CB 41.073 41.073 38.882 2.191 RESID 5 (D): H 8.350 8.350 8.600 -0.250 RESID 6 (L): N 122.230 122.230 112.402 9.828 RESID 6 (L): HA 4.325 4.325 4.913 -0.588 RESID 6 (L): C 177.530 177.530 176.644 0.886 RESID 6 (L): CA 55.216 55.216 55.240 -0.024 RESID 6 (L): CB 41.936 41.936 42.016 -0.080 RESID 6 (L): H 8.136 8.136 7.329 0.807 RESID 7 (S): N 117.472 117.472 119.950 -2.478 RESID 7 (S): HA 4.394 4.394 4.268 0.126 RESID 7 (S): C 174.615 174.615 175.801 -1.186 RESID 7 (S): CA 58.950 58.950 61.374 -2.424 RESID 7 (S): CB 63.710 63.710 63.560 0.150 RESID 7 (S): H 8.407 8.407 7.890 0.517 RESID 8 (T): N 113.875 113.875 108.042 5.833 RESID 8 (T): HA 4.566 4.566 4.317 0.249 RESID 8 (T): C 173.995 173.995 173.529 0.466 RESID 8 (T): CA 61.772 61.772 62.480 -0.708 RESID 8 (T): CB 69.595 69.595 69.296 0.299 RESID 8 (T): H 7.920 7.920 8.319 -0.399 RESID 9 (A): N 126.484 126.484 122.228 4.256 RESID 9 (A): HA 4.537 4.537 4.621 -0.084 RESID 9 (A): C 174.855 174.855 175.094 -0.239 RESID 9 (A): CA 50.848 50.848 50.662 0.186 RESID 9 (A): CB 18.062 18.062 19.360 -1.298 RESID 9 (A): H 8.177 8.177 7.525 0.652 RESID 10 (P): HA 4.538 4.538 4.614 -0.076 RESID 10 (P): C 176.362 176.362 176.586 -0.224 RESID 10 (P): CA 62.879 62.879 62.648 0.231 RESID 10 (P): CB 31.840 31.840 32.495 -0.655 RESID 11 (T): N 110.399 110.399 113.719 -3.320 RESID 11 (T): HA 4.399 4.399 4.626 -0.227 RESID 11 (T): C 175.097 175.097 175.826 -0.729 RESID 11 (T): CA 60.273 60.273 60.651 -0.378 RESID 11 (T): CB 71.369 71.369 71.948 -0.579 RESID 11 (T): H 7.945 7.945 8.698 -0.753 RESID 12 (L): N 122.488 122.488 124.352 -1.864 RESID 12 (L): HA 3.922 3.922 3.932 -0.010 RESID 12 (L): C 178.399 178.399 178.243 0.156 RESID 12 (L): CA 58.947 58.947 60.026 -1.079 RESID 12 (L): CB 42.006 42.006 41.329 0.677 RESID 12 (L): H 8.802 8.802 8.867 -0.065 RESID 13 (D): N 115.249 115.249 117.483 -2.234 RESID 13 (D): HA 4.406 4.406 4.497 -0.091 RESID 13 (D): C 178.443 178.443 178.622 -0.179 RESID 13 (D): CA 57.507 57.507 57.477 0.030 RESID 13 (D): CB 40.704 40.704 39.496 1.208 RESID 13 (D): H 8.316 8.316 8.656 -0.340 RESID 14 (S): N 115.362 115.362 116.249 -0.887 RESID 14 (S): HA 4.327 4.327 4.304 0.023 RESID 14 (S): C 177.578 177.578 176.536 1.042 RESID 14 (S): CA 61.326 61.326 61.039 0.287 RESID 14 (S): CB 62.795 62.795 62.621 0.174 RESID 14 (S): H 7.997 7.997 8.253 -0.256 RESID 15 (L): N 125.243 125.243 123.882 1.361 RESID 15 (L): HA 4.354 4.354 4.362 -0.008 RESID 15 (L): C 178.061 178.061 178.914 -0.853 RESID 15 (L): CA 57.951 57.951 57.785 0.166 RESID 15 (L): CB 42.171 42.171 41.639 0.532 RESID 15 (L): H 8.351 8.351 8.534 -0.183 RESID 16 (R): N 119.501 119.501 120.148 -0.647 RESID 16 (R): HA 3.894 3.894 3.961 -0.067 RESID 16 (R): C 177.873 177.873 178.581 -0.708 RESID 16 (R): CA 61.062 61.062 59.348 1.714 RESID 16 (R): CB 30.629 30.629 29.909 0.720 RESID 16 (R): H 8.492 8.492 8.192 0.300 RESID 17 (V): N 116.369 116.369 115.192 1.177 RESID 17 (V): HA 3.625 3.625 3.709 -0.084 RESID 17 (V): C 177.909 177.909 177.497 0.412 RESID 17 (V): CA 66.311 66.311 65.831 0.480 RESID 17 (V): CB 32.004 32.004 31.255 0.749 RESID 17 (V): H 7.669 7.669 7.844 -0.175 RESID 18 (W): N 120.931 120.931 122.020 -1.089 RESID 18 (W): HA 4.105 4.105 4.271 -0.166 RESID 18 (W): C 179.322 179.322 177.248 2.074 RESID 18 (W): CA 62.090 62.090 59.693 2.397 RESID 18 (W): CB 29.281 29.281 28.835 0.446 RESID 18 (W): H 7.897 7.897 8.089 -0.192 RESID 19 (L): N 119.716 119.716 121.004 -1.288 RESID 19 (L): HA 3.792 3.792 2.261 1.531 RESID 19 (L): C 178.608 178.608 178.946 -0.338 RESID 19 (L): CA 58.306 58.306 57.313 0.993 RESID 19 (L): CB 43.542 43.542 41.368 2.174 RESID 19 (L): H 9.081 9.081 7.457 1.624 RESID 20 (V): N 120.030 120.030 118.784 1.246 RESID 20 (V): HA 3.255 3.255 3.404 -0.149 RESID 20 (V): C 177.019 177.019 176.841 0.178 RESID 20 (V): CA 67.717 67.717 66.692 1.025 RESID 20 (V): CB 31.267 31.267 31.774 -0.507 RESID 20 (V): H 8.352 8.352 7.584 0.768 RESID 21 (D): N 118.576 118.576 119.224 -0.648 RESID 21 (D): HA 4.194 4.194 4.214 -0.020 RESID 21 (D): C 179.001 179.001 177.710 1.291 RESID 21 (D): CA 57.423 57.423 57.023 0.400 RESID 21 (D): CB 40.153 40.153 40.281 -0.127 RESID 21 (D): H 7.483 7.483 8.255 -0.772 RESID 22 (C): N 121.824 121.824 118.717 3.107 RESID 22 (C): HA 3.764 3.764 3.832 -0.068 RESID 22 (C): C 178.089 178.089 176.533 1.556 RESID 22 (C): CA 61.882 61.882 62.398 -0.516 RESID 22 (C): CB 26.883 26.883 26.672 0.211 RESID 22 (C): H 8.203 8.203 7.685 0.518 RESID 23 (V): N 120.075 120.075 122.489 -2.414 RESID 23 (V): HA 3.355 3.355 3.606 -0.251 RESID 23 (V): C 177.280 177.280 177.707 -0.427 RESID 23 (V): CA 67.315 67.315 66.921 0.394 RESID 23 (V): CB 31.574 31.574 31.084 0.490 RESID 23 (V): H 8.716 8.716 7.505 1.211 RESID 24 (A): N 121.336 121.336 122.138 -0.802 RESID 24 (A): HA 3.617 3.617 3.787 -0.170 RESID 24 (A): C 180.241 180.241 179.435 0.806 RESID 24 (A): CA 56.165 56.165 55.365 0.800 RESID 24 (A): CB 17.269 17.269 17.924 -0.655 RESID 24 (A): H 8.720 8.720 8.145 0.575 RESID 25 (G): N 127.230 127.230 106.042 21.188 RESID 25 (G): C 176.751 176.751 175.948 0.803 RESID 25 (G): CA 46.725 46.725 46.684 0.041 RESID 25 (G): H 7.999 7.999 7.798 0.201 RESID 26 (H): N 118.391 118.391 118.787 -0.396 RESID 26 (H): HA 4.320 4.320 4.347 -0.027 RESID 26 (H): C 176.194 176.194 177.198 -1.004 RESID 26 (H): CA 59.195 59.195 58.217 0.978 RESID 26 (H): CB 29.148 29.148 29.912 -0.764 RESID 26 (H): H 7.777 7.777 7.616 0.161 RESID 27 (L): N 115.175 115.175 117.003 -1.828 RESID 27 (L): HA 4.050 4.050 4.268 -0.218 RESID 27 (L): C 176.896 176.896 178.290 -1.394 RESID 27 (L): CA 54.956 54.956 55.851 -0.895 RESID 27 (L): CB 42.363 42.363 42.834 -0.471 RESID 27 (L): H 7.955 7.955 8.378 -0.423 RESID 28 (G): N 109.489 109.489 106.346 3.143 RESID 28 (G): C 174.510 174.510 174.757 -0.247 RESID 28 (G): CA 46.760 46.760 45.372 1.388 RESID 28 (G): H 7.768 7.768 8.304 -0.536 RESID 29 (L): N 118.747 118.747 120.117 -1.370 RESID 29 (L): HA 4.595 4.595 4.304 0.291 RESID 29 (L): C 175.604 175.604 176.431 -0.827 RESID 29 (L): CA 52.510 52.510 54.517 -2.007 RESID 29 (L): CB 45.600 45.600 42.421 3.179 RESID 29 (L): H 7.883 7.883 7.442 0.441 RESID 30 (D): N 119.300 119.300 119.487 -0.187 RESID 30 (D): HA 4.483 4.483 4.679 -0.196 RESID 30 (D): C 178.020 178.020 176.957 1.063 RESID 30 (D): CA 53.754 53.754 54.026 -0.272 RESID 30 (D): CB 41.508 41.508 41.840 -0.332 RESID 30 (D): H 8.339 8.339 8.479 -0.140 RESID 31 (A): N 107.440 107.440 128.624 -21.184 RESID 31 (A): HA 3.628 3.628 3.938 -0.310 RESID 31 (A): C 178.446 178.446 178.981 -0.535 RESID 31 (A): CA 55.454 55.454 55.003 0.451 RESID 31 (A): CB 18.717 18.717 18.727 -0.010 RESID 31 (A): H 9.073 9.073 8.692 0.381 RESID 32 (A): N 117.027 117.027 120.253 -3.226 RESID 32 (A): HA 4.124 4.124 4.202 -0.078 RESID 32 (A): C 178.812 178.812 178.068 0.744 RESID 32 (A): CA 53.841 53.841 54.520 -0.679 RESID 32 (A): CB 18.597 18.597 18.352 0.245 RESID 32 (A): H 8.371 8.371 8.491 -0.120 RESID 33 (T): N 107.351 107.351 109.434 -2.083 RESID 33 (T): HA 4.314 4.314 4.594 -0.280 RESID 33 (T): C 174.256 174.256 174.194 0.062 RESID 33 (T): CA 61.934 61.934 60.708 1.226 RESID 33 (T): CB 69.812 69.812 69.823 -0.011 RESID 33 (T): H 7.870 7.870 7.552 0.318 RESID 34 (I): N 122.110 122.110 122.210 -0.100 RESID 34 (I): HA 3.641 3.641 4.011 -0.370 RESID 34 (I): C 174.236 174.236 176.412 -2.176 RESID 34 (I): CA 60.686 60.686 62.405 -1.719 RESID 34 (I): CB 36.987 36.987 38.394 -1.407 RESID 34 (I): H 7.006 7.006 7.701 -0.695 RESID 35 (A): N 107.070 107.070 117.522 -10.452 RESID 35 (A): HA 4.763 4.763 4.386 0.377 RESID 35 (A): C 179.475 179.475 178.429 1.046 RESID 35 (A): CA 50.806 50.806 52.432 -1.626 RESID 35 (A): CB 20.294 20.294 18.672 1.622 RESID 35 (A): H 8.445 8.445 8.243 0.202 RESID 36 (T): N 112.131 112.131 114.573 -2.442 RESID 36 (T): HA 4.124 4.124 3.833 0.291 RESID 36 (T): C 173.072 173.072 174.888 -1.816 RESID 36 (T): CA 64.129 64.129 65.917 -1.788 RESID 36 (T): CB 67.363 67.363 68.562 -1.199 RESID 36 (T): H 9.005 9.005 8.518 0.487 RESID 37 (D): N 116.976 116.976 116.200 0.776 RESID 37 (D): HA 4.752 4.752 4.624 0.128 RESID 37 (D): C 175.440 175.440 176.578 -1.138 RESID 37 (D): CA 52.265 52.265 54.269 -2.004 RESID 37 (D): CB 40.676 40.676 40.683 -0.007 RESID 37 (D): H 8.599 8.599 8.657 -0.058 RESID 38 (L): N 120.576 120.576 122.264 -1.688 RESID 38 (L): HA 4.966 4.966 4.782 0.184 RESID 38 (L): C 174.342 174.342 175.171 -0.829 RESID 38 (L): CA 51.765 51.765 51.888 -0.123 RESID 38 (L): CB 43.470 43.470 42.426 1.044 RESID 38 (L): H 6.888 6.888 7.757 -0.869 RESID 39 (P): HA 4.326 4.326 4.721 -0.395 RESID 39 (P): C 179.463 179.463 177.949 1.514 RESID 39 (P): CA 62.686 62.686 62.000 0.686 RESID 39 (P): CB 32.013 32.013 32.646 -0.633 RESID 40 (L): N 124.956 124.956 114.548 10.408 RESID 40 (L): HA 4.293 4.293 3.531 0.762 RESID 40 (L): C 179.437 179.437 178.503 0.934 RESID 40 (L): CA 57.933 57.933 57.152 0.781 RESID 40 (L): CB 42.555 42.555 41.059 1.496 RESID 40 (L): H 9.138 9.138 8.025 1.113 RESID 41 (T): N 110.392 110.392 115.781 -5.389 RESID 41 (T): HA 4.291 4.291 3.913 0.378 RESID 41 (T): C 178.361 178.361 176.471 1.890 RESID 41 (T): CA 64.361 64.361 66.486 -2.125 RESID 41 (T): CB 68.141 68.141 67.982 0.159 RESID 41 (T): H 8.111 8.111 8.268 -0.157 RESID 42 (S): N 119.740 119.740 118.360 1.380 RESID 42 (S): HA 4.271 4.271 4.081 0.190 RESID 42 (S): C 174.329 174.329 176.256 -1.927 RESID 42 (S): CA 61.374 61.374 61.111 0.263 RESID 42 (S): CB 62.709 62.709 62.701 0.008 RESID 42 (S): H 8.185 8.185 7.595 0.590 RESID 43 (Y): N 118.040 118.040 120.185 -2.145 RESID 43 (Y): HA 4.684 4.684 4.404 0.280 RESID 43 (Y): C 175.130 175.130 176.728 -1.598 RESID 43 (Y): CA 57.491 57.491 56.447 1.044 RESID 43 (Y): CB 39.154 39.154 37.495 1.659 RESID 43 (Y): H 7.306 7.306 7.292 0.014 RESID 44 (G): N 128.440 128.440 107.892 20.548 RESID 44 (G): C 174.473 174.473 174.505 -0.032 RESID 44 (G): CA 44.749 44.749 45.839 -1.090 RESID 44 (G): H 7.581 7.581 8.334 -0.753 RESID 45 (L): N 119.632 119.632 117.430 2.202 RESID 45 (L): HA 4.062 4.062 4.379 -0.317 RESID 45 (L): C 174.242 174.242 176.629 -2.387 RESID 45 (L): CA 56.991 56.991 55.193 1.798 RESID 45 (L): CB 42.355 42.355 42.449 -0.094 RESID 45 (L): H 7.186 7.186 7.381 -0.195 RESID 46 (D): N 125.972 125.972 123.397 2.575 RESID 46 (D): HA 4.948 4.948 4.689 0.259 RESID 46 (D): C 176.681 176.681 177.472 -0.791 RESID 46 (D): CA 52.602 52.602 53.830 -1.228 RESID 46 (D): CB 42.627 42.627 41.900 0.727 RESID 46 (D): H 7.639 7.639 8.243 -0.604 RESID 47 (S): N 114.070 114.070 115.196 -1.126 RESID 47 (S): HA 4.258 4.258 4.500 -0.242 RESID 47 (S): C 175.752 175.752 176.839 -1.087 RESID 47 (S): CA 62.092 62.092 61.230 0.862 RESID 47 (S): CB 62.795 62.795 63.457 -0.662 RESID 47 (S): H 8.689 8.689 8.623 0.066 RESID 48 (V): N 122.568 122.568 120.277 2.291 RESID 48 (V): HA 3.718 3.718 3.878 -0.160 RESID 48 (V): C 179.567 179.567 176.875 2.692 RESID 48 (V): CA 66.184 66.184 64.569 1.615 RESID 48 (V): CB 31.441 31.441 31.646 -0.205 RESID 48 (V): H 7.601 7.601 8.103 -0.502 RESID 49 (Y): N 120.689 120.689 120.296 0.393 RESID 49 (Y): HA 4.449 4.449 4.145 0.304 RESID 49 (Y): C 178.575 178.575 176.859 1.716 RESID 49 (Y): CA 60.553 60.553 61.394 -0.841 RESID 49 (Y): CB 38.878 38.878 38.208 0.670 RESID 49 (Y): H 8.656 8.656 7.384 1.272 RESID 50 (A): N 120.368 120.368 122.029 -1.661 RESID 50 (A): HA 3.755 3.755 3.858 -0.103 RESID 50 (A): C 178.950 178.950 179.391 -0.441 RESID 50 (A): CA 55.923 55.923 55.059 0.864 RESID 50 (A): CB 18.301 18.301 17.596 0.705 RESID 50 (A): H 8.610 8.610 7.863 0.747 RESID 51 (L): N 117.217 117.217 118.429 -1.212 RESID 51 (L): HA 4.087 4.087 3.933 0.154 RESID 51 (L): C 179.836 179.836 178.636 1.200 RESID 51 (L): CA 57.982 57.982 58.376 -0.394 RESID 51 (L): CB 41.649 41.649 41.813 -0.164 RESID 51 (L): H 7.777 7.777 7.759 0.018 RESID 52 (S): N 116.010 116.010 114.597 1.413 RESID 52 (S): HA 4.322 4.322 4.122 0.200 RESID 52 (S): C 177.047 177.047 176.688 0.359 RESID 52 (S): CA 61.819 61.819 61.200 0.619 RESID 52 (S): CB 62.775 62.775 62.614 0.161 RESID 52 (S): H 7.698 7.698 7.490 0.208 RESID 53 (I): N 122.233 122.233 121.711 0.522 RESID 53 (I): HA 3.568 3.568 3.593 -0.025 RESID 53 (I): C 177.401 177.401 177.732 -0.331 RESID 53 (I): CA 64.772 64.772 62.788 1.984 RESID 53 (I): CB 37.757 37.757 36.383 1.374 RESID 53 (I): H 8.123 8.123 8.360 -0.237 RESID 54 (A): N 121.615 121.615 122.768 -1.153 RESID 54 (A): HA 3.903 3.903 3.805 0.098 RESID 54 (A): C 178.862 178.862 179.143 -0.281 RESID 54 (A): CA 55.935 55.935 55.292 0.643 RESID 54 (A): CB 17.757 17.757 17.854 -0.097 RESID 54 (A): H 8.237 8.237 8.580 -0.343 RESID 55 (A): N 118.798 118.798 120.703 -1.905 RESID 55 (A): HA 4.294 4.294 3.922 0.372 RESID 55 (A): C 180.737 180.737 179.661 1.076 RESID 55 (A): CA 54.997 54.997 54.867 0.130 RESID 55 (A): CB 18.034 18.034 18.374 -0.340 RESID 55 (A): H 7.852 7.852 7.803 0.049 RESID 56 (E): N 119.441 119.441 119.810 -0.369 RESID 56 (E): HA 4.307 4.307 3.872 0.435 RESID 56 (E): C 180.105 180.105 179.395 0.710 RESID 56 (E): CA 59.537 59.537 59.312 0.225 RESID 56 (E): CB 29.437 29.437 29.530 -0.093 RESID 56 (E): H 7.884 7.884 7.722 0.162 RESID 57 (L): N 121.936 121.936 118.769 3.167 RESID 57 (L): HA 3.921 3.921 4.497 -0.576 RESID 57 (L): C 178.628 178.628 179.229 -0.601 RESID 57 (L): CA 58.266 58.266 59.071 -0.805 RESID 57 (L): CB 42.326 42.326 42.186 0.140 RESID 57 (L): H 8.620 8.620 8.516 0.104 RESID 58 (E): N 119.453 119.453 118.165 1.288 RESID 58 (E): HA 4.021 4.021 4.031 -0.010 RESID 58 (E): C 179.471 179.471 178.979 0.492 RESID 58 (E): CA 59.998 59.998 58.957 1.041 RESID 58 (E): CB 29.703 29.703 29.062 0.641 RESID 58 (E): H 8.481 8.481 8.216 0.265 RESID 59 (D): N 117.533 117.533 120.352 -2.819 RESID 59 (D): HA 4.475 4.475 4.325 0.150 RESID 59 (D): C 177.832 177.832 178.578 -0.746 RESID 59 (D): CA 56.730 56.730 56.649 0.081 RESID 59 (D): CB 41.579 41.579 40.777 0.802 RESID 59 (D): H 7.768 7.768 8.501 -0.733 RESID 60 (H): N 116.220 116.220 117.769 -1.549 RESID 60 (H): HA 4.407 4.407 4.434 -0.027 RESID 60 (H): C 175.797 175.797 176.208 -0.411 RESID 60 (H): CA 58.155 58.155 59.000 -0.845 RESID 60 (H): CB 29.910 29.910 30.230 -0.320 RESID 60 (H): H 8.276 8.276 7.667 0.609 RESID 61 (L): N 115.186 115.186 118.904 -3.718 RESID 61 (L): HA 4.182 4.182 4.323 -0.141 RESID 61 (L): C 175.794 175.794 175.708 0.086 RESID 61 (L): CA 54.363 54.363 53.707 0.656 RESID 61 (L): CB 43.226 43.226 41.565 1.661 RESID 61 (L): H 8.210 8.210 7.412 0.798 RESID 62 (D): N 119.028 119.028 119.675 -0.647 RESID 62 (D): HA 4.429 4.429 4.304 0.125 RESID 62 (D): C 174.610 174.610 175.119 -0.509 RESID 62 (D): CA 54.914 54.914 55.628 -0.714 RESID 62 (D): CB 39.379 39.379 39.399 -0.020 RESID 62 (D): H 8.019 8.019 7.808 0.211 RESID 63 (V): N 110.967 110.967 112.888 -1.921 RESID 63 (V): HA 4.526 4.526 4.456 0.070 RESID 63 (V): C 174.227 174.227 173.526 0.701 RESID 63 (V): CA 59.196 59.196 59.269 -0.073 RESID 63 (V): CB 35.518 35.518 35.907 -0.389 RESID 63 (V): H 7.394 7.394 7.737 -0.343 RESID 64 (S): N 116.252 116.252 116.009 0.243 RESID 64 (S): HA 4.648 4.648 4.993 -0.345 RESID 64 (S): C 174.091 174.091 174.446 -0.355 RESID 64 (S): CA 57.416 57.416 56.595 0.821 RESID 64 (S): CB 63.835 63.835 64.208 -0.373 RESID 64 (S): H 8.214 8.214 8.120 0.094 RESID 65 (L): N 125.917 125.917 125.422 0.495 RESID 65 (L): HA 4.548 4.548 4.697 -0.149 RESID 65 (L): C 175.819 175.819 176.265 -0.446 RESID 65 (L): CA 53.530 53.530 53.810 -0.280 RESID 65 (L): CB 44.310 44.310 43.676 0.634 RESID 65 (L): H 9.101 9.101 8.400 0.701 RESID 66 (D): N 124.439 124.439 121.462 2.977 RESID 66 (D): HA 4.812 4.812 5.004 -0.192 RESID 66 (D): C 175.761 175.761 175.739 0.022 RESID 66 (D): CA 51.788 51.788 51.739 0.049 RESID 66 (D): CB 42.170 42.170 42.980 -0.810 RESID 66 (D): H 8.514 8.514 8.227 0.287 RESID 67 (P): HA 4.215 4.215 4.201 0.014 RESID 67 (P): C 177.725 177.725 178.544 -0.819 RESID 67 (P): CA 64.891 64.891 65.971 -1.080 RESID 67 (P): CB 32.124 32.124 31.966 0.158 RESID 68 (T): N 110.689 110.689 111.337 -0.648 RESID 68 (T): HA 4.340 4.340 4.269 0.071 RESID 68 (T): C 175.675 175.675 176.079 -0.404 RESID 68 (T): CA 64.362 64.362 64.370 -0.008 RESID 68 (T): CB 69.016 69.016 68.967 0.049 RESID 68 (T): H 8.459 8.459 8.377 0.082 RESID 69 (L): N 122.728 122.728 120.937 1.791 RESID 69 (L): HA 4.211 4.211 3.996 0.215 RESID 69 (L): C 178.891 178.891 177.717 1.174 RESID 69 (L): CA 58.293 58.293 57.070 1.223 RESID 69 (L): CB 42.727 42.727 41.991 0.736 RESID 69 (L): H 7.808 7.808 7.420 0.388 RESID 70 (I): N 115.781 115.781 118.342 -2.561 RESID 70 (I): HA 3.728 3.728 3.518 0.210 RESID 70 (I): C 175.998 175.998 177.083 -1.085 RESID 70 (I): CA 63.215 63.215 65.584 -2.369 RESID 70 (I): CB 37.580 37.580 37.746 -0.166 RESID 70 (I): H 7.651 7.651 8.024 -0.373 RESID 71 (W): N 118.548 118.548 114.208 4.340 RESID 71 (W): HA 4.501 4.501 4.468 0.033 RESID 71 (W): C 177.869 177.869 177.056 0.813 RESID 71 (W): CA 57.874 57.874 57.283 0.591 RESID 71 (W): CB 29.419 29.419 29.493 -0.074 RESID 71 (W): H 7.207 7.207 7.418 -0.211 RESID 72 (D): N 116.858 116.858 119.408 -2.550 RESID 72 (D): HA 4.465 4.465 4.632 -0.167 RESID 72 (D): C 176.148 176.148 176.683 -0.535 RESID 72 (D): CA 55.103 55.103 55.440 -0.337 RESID 72 (D): CB 40.701 40.701 41.589 -0.888 RESID 72 (D): H 8.070 8.070 7.989 0.081 RESID 73 (H): N 116.676 116.676 116.970 -0.294 RESID 73 (H): HA 4.967 4.967 5.060 -0.093 RESID 73 (H): C 171.662 171.662 173.780 -2.118 RESID 73 (H): CA 53.085 53.085 51.978 1.107 RESID 73 (H): CB 28.462 28.462 29.185 -0.723 RESID 73 (H): H 7.550 7.550 7.793 -0.243 RESID 74 (P): HA 4.744 4.744 4.395 0.349 RESID 74 (P): C 176.973 176.973 176.377 0.596 RESID 74 (P): CA 65.121 65.121 63.784 1.337 RESID 74 (P): CB 31.743 31.743 32.669 -0.926 RESID 75 (T): N 109.710 109.710 108.290 1.420 RESID 75 (T): HA 4.799 4.799 4.661 0.138 RESID 75 (T): C 174.104 174.104 174.878 -0.774 RESID 75 (T): CA 58.430 58.430 59.137 -0.707 RESID 75 (T): CB 71.148 71.148 72.415 -1.267 RESID 75 (T): H 7.495 7.495 7.362 0.133 RESID 76 (I): N 123.173 123.173 122.351 0.822 RESID 76 (I): HA 3.722 3.722 3.791 -0.069 RESID 76 (I): C 179.258 179.258 177.716 1.542 RESID 76 (I): CA 65.894 65.894 63.314 2.580 RESID 76 (I): CB 37.014 37.014 36.511 0.503 RESID 76 (I): H 9.386 9.386 9.005 0.381 RESID 77 (D): N 123.849 123.849 119.765 4.084 RESID 77 (D): HA 4.338 4.338 4.271 0.067 RESID 77 (D): C 178.211 178.211 177.822 0.389 RESID 77 (D): CA 58.388 58.388 57.702 0.686 RESID 77 (D): CB 40.090 40.090 40.120 -0.030 RESID 77 (D): H 9.561 9.561 7.877 1.684 RESID 78 (A): N 123.718 123.718 121.569 2.149 RESID 78 (A): HA 4.183 4.183 4.094 0.089 RESID 78 (A): C 180.705 180.705 179.776 0.929 RESID 78 (A): CA 54.837 54.837 54.744 0.093 RESID 78 (A): CB 18.918 18.918 18.614 0.304 RESID 78 (A): H 8.441 8.441 7.379 1.062 RESID 79 (L): N 121.699 121.699 119.924 1.775 RESID 79 (L): HA 3.955 3.955 4.078 -0.123 RESID 79 (L): C 178.243 178.243 179.022 -0.779 RESID 79 (L): CA 58.153 58.153 57.431 0.722 RESID 79 (L): CB 41.845 41.845 40.934 0.911 RESID 79 (L): H 8.961 8.961 8.479 0.482 RESID 80 (S): N 113.533 113.533 115.382 -1.849 RESID 80 (S): HA 4.477 4.477 4.183 0.294 RESID 80 (S): C 175.479 175.479 176.620 -1.141 RESID 80 (S): CA 58.342 58.342 62.343 -4.001 RESID 80 (S): CB 62.825 62.825 63.003 -0.178 RESID 80 (S): H 8.573 8.573 8.982 -0.409 RESID 81 (T): N 117.244 117.244 118.991 -1.747 RESID 81 (T): HA 4.202 4.202 3.950 0.252 RESID 81 (T): C 176.420 176.420 176.154 0.266 RESID 81 (T): CA 68.943 68.943 66.609 2.334 RESID 81 (T): CB 66.779 66.779 68.509 -1.730 RESID 81 (T): H 7.717 7.717 7.834 -0.117 RESID 82 (A): N 123.805 123.805 123.857 -0.052 RESID 82 (A): HA 4.046 4.046 4.122 -0.076 RESID 82 (A): C 180.264 180.264 179.419 0.845 RESID 82 (A): CA 54.738 54.738 54.762 -0.024 RESID 82 (A): CB 17.419 17.419 18.125 -0.706 RESID 82 (A): H 7.807 7.807 7.996 -0.189 RESID 83 (L): N 118.447 118.447 119.793 -1.346 RESID 83 (L): HA 3.924 3.924 4.053 -0.129 RESID 83 (L): C 178.602 178.602 178.780 -0.178 RESID 83 (L): CA 57.688 57.688 57.641 0.047 RESID 83 (L): CB 42.501 42.501 42.345 0.156 RESID 83 (L): H 8.296 8.296 8.163 0.133 RESID 84 (V): N 117.009 117.009 117.766 -0.757 RESID 84 (V): HA 3.605 3.605 3.756 -0.151 RESID 84 (V): C 177.903 177.903 176.688 1.215 RESID 84 (V): CA 66.418 66.418 64.573 1.845 RESID 84 (V): CB 31.357 31.357 32.123 -0.766 RESID 84 (V): H 7.891 7.891 8.062 -0.171 RESID 85 (A): N 120.913 120.913 120.291 0.622 RESID 85 (A): HA 4.170 4.170 4.425 -0.255 RESID 85 (A): C 179.937 179.937 178.460 1.477 RESID 85 (A): CA 54.618 54.618 53.528 1.090 RESID 85 (A): CB 18.111 18.111 18.536 -0.425 RESID 85 (A): H 7.479 7.479 7.348 0.131 RESID 86 (E): N 116.850 116.850 117.640 -0.790 RESID 86 (E): HA 4.182 4.182 4.047 0.135 RESID 86 (E): C 178.085 178.085 177.874 0.211 RESID 86 (E): CA 57.388 57.388 58.747 -1.359 RESID 86 (E): CB 29.520 29.520 29.696 -0.176 RESID 86 (E): H 7.705 7.705 7.936 -0.231 RESID 87 (L): N 119.107 119.107 117.248 1.859 RESID 87 (L): HA 4.188 4.188 4.470 -0.282 RESID 87 (L): C 177.554 177.554 178.148 -0.594 RESID 87 (L): CA 56.027 56.027 55.417 0.610 RESID 87 (L): CB 42.003 42.003 42.111 -0.108 RESID 87 (L): H 7.832 7.832 7.511 0.321 RESID 88 (R): N 119.046 119.046 122.379 -3.333 RESID 88 (R): HA 4.336 4.336 4.082 0.254 RESID 88 (R): C 176.360 176.360 175.522 0.838 RESID 88 (R): CA 56.529 56.529 57.066 -0.537 RESID 88 (R): CB 30.599 30.599 30.783 -0.184 RESID 88 (R): H 7.922 7.922 8.412 -0.490 RESID 89 (S): N 116.398 116.398 118.382 -1.984 RESID 89 (S): HA 4.441 4.441 4.533 -0.092 RESID 89 (S): C 173.377 173.377 172.680 0.697 RESID 89 (S): CA 58.396 58.396 58.348 0.048 RESID 89 (S): CB 64.055 64.055 63.337 0.718 RESID 89 (S): H 8.051 8.051 8.552 -0.501 N HA C CA CB H RESID 4 (S): -2.711 -0.331 0.823 1.242 -0.620 -0.246 RESID 5 (D): 0.133 -0.020 0.599 0.819 2.191 -0.250 RESID 6 (L): 9.828 -0.588 0.886 -0.024 -0.080 0.807 RESID 7 (S): -2.478 0.126 -1.186 -2.424 0.150 0.517 RESID 8 (T): 5.833 0.249 0.466 -0.708 0.299 -0.399 RESID 9 (A): 4.256 -0.084 -0.239 0.186 -1.298 0.652 RESID 10 (P): ----- -0.076 -0.224 0.231 -0.655 ----- RESID 11 (T): -3.320 -0.227 -0.729 -0.378 -0.579 -0.753 RESID 12 (L): -1.864 -0.010 0.156 -1.079 0.677 -0.065 RESID 13 (D): -2.234 -0.091 -0.179 0.030 1.208 -0.340 RESID 14 (S): -0.887 0.023 1.042 0.287 0.174 -0.256 RESID 15 (L): 1.361 -0.008 -0.853 0.166 0.532 -0.183 RESID 16 (R): -0.647 -0.067 -0.708 1.714 0.720 0.300 RESID 17 (V): 1.177 -0.084 0.412 0.480 0.749 -0.175 RESID 18 (W): -1.089 -0.166 2.074 2.397 0.446 -0.192 RESID 19 (L): -1.288 1.531 -0.338 0.993 2.174 1.624 RESID 20 (V): 1.246 -0.149 0.178 1.025 -0.507 0.768 RESID 21 (D): -0.648 -0.020 1.291 0.400 -0.127 -0.772 RESID 22 (C): 3.107 -0.068 1.556 -0.516 0.211 0.518 RESID 23 (V): -2.414 -0.251 -0.427 0.394 0.490 1.211 RESID 24 (A): -0.802 -0.170 0.806 0.800 -0.655 0.575 RESID 25 (G): 21.188 ----- 0.803 0.041 ----- 0.201 RESID 26 (H): -0.396 -0.027 -1.004 0.978 -0.764 0.161 RESID 27 (L): -1.828 -0.218 -1.394 -0.895 -0.471 -0.423 RESID 28 (G): 3.143 ----- -0.247 1.388 ----- -0.536 RESID 29 (L): -1.370 0.291 -0.827 -2.007 3.179 0.441 RESID 30 (D): -0.187 -0.196 1.063 -0.272 -0.332 -0.140 RESID 31 (A): -21.184 -0.310 -0.535 0.451 -0.010 0.381 RESID 32 (A): -3.226 -0.078 0.744 -0.679 0.245 -0.120 RESID 33 (T): -2.083 -0.280 0.062 1.226 -0.011 0.318 RESID 34 (I): -0.100 -0.370 -2.176 -1.719 -1.407 -0.695 RESID 35 (A): -10.452 0.377 1.046 -1.626 1.622 0.202 RESID 36 (T): -2.442 0.291 -1.816 -1.788 -1.199 0.487 RESID 37 (D): 0.776 0.128 -1.138 -2.004 -0.007 -0.058 RESID 38 (L): -1.688 0.184 -0.829 -0.123 1.044 -0.869 RESID 39 (P): ----- -0.395 1.514 0.686 -0.633 ----- RESID 40 (L): 10.408 0.762 0.934 0.781 1.496 1.113 RESID 41 (T): -5.389 0.378 1.890 -2.125 0.159 -0.157 RESID 42 (S): 1.380 0.190 -1.927 0.263 0.008 0.590 RESID 43 (Y): -2.145 0.280 -1.598 1.044 1.659 0.014 RESID 44 (G): 20.548 ----- -0.032 -1.090 ----- -0.753 RESID 45 (L): 2.202 -0.317 -2.387 1.798 -0.094 -0.195 RESID 46 (D): 2.575 0.259 -0.791 -1.228 0.727 -0.604 RESID 47 (S): -1.126 -0.242 -1.087 0.862 -0.662 0.066 RESID 48 (V): 2.291 -0.160 2.692 1.615 -0.205 -0.502 RESID 49 (Y): 0.393 0.304 1.716 -0.841 0.670 1.272 RESID 50 (A): -1.661 -0.103 -0.441 0.864 0.705 0.747 RESID 51 (L): -1.212 0.154 1.200 -0.394 -0.164 0.018 RESID 52 (S): 1.413 0.200 0.359 0.619 0.161 0.208 RESID 53 (I): 0.522 -0.025 -0.331 1.984 1.374 -0.237 RESID 54 (A): -1.153 0.098 -0.281 0.643 -0.097 -0.343 RESID 55 (A): -1.905 0.372 1.076 0.130 -0.340 0.049 RESID 56 (E): -0.369 0.435 0.710 0.225 -0.093 0.162 RESID 57 (L): 3.167 -0.576 -0.601 -0.805 0.140 0.104 RESID 58 (E): 1.288 -0.010 0.492 1.041 0.641 0.265 RESID 59 (D): -2.819 0.150 -0.746 0.081 0.802 -0.733 RESID 60 (H): -1.549 -0.027 -0.411 -0.845 -0.320 0.609 RESID 61 (L): -3.718 -0.141 0.086 0.656 1.661 0.798 RESID 62 (D): -0.647 0.125 -0.509 -0.714 -0.020 0.211 RESID 63 (V): -1.921 0.070 0.701 -0.073 -0.389 -0.343 RESID 64 (S): 0.243 -0.345 -0.355 0.821 -0.373 0.094 RESID 65 (L): 0.495 -0.149 -0.446 -0.280 0.634 0.701 RESID 66 (D): 2.977 -0.192 0.022 0.049 -0.810 0.287 RESID 67 (P): ----- 0.014 -0.819 -1.080 0.158 ----- RESID 68 (T): -0.648 0.071 -0.404 -0.008 0.049 0.082 RESID 69 (L): 1.791 0.215 1.174 1.223 0.736 0.388 RESID 70 (I): -2.561 0.210 -1.085 -2.369 -0.166 -0.373 RESID 71 (W): 4.340 0.033 0.813 0.591 -0.074 -0.211 RESID 72 (D): -2.550 -0.167 -0.535 -0.337 -0.888 0.081 RESID 73 (H): -0.294 -0.093 -2.118 1.107 -0.723 -0.243 RESID 74 (P): ----- 0.349 0.596 1.337 -0.926 ----- RESID 75 (T): 1.420 0.138 -0.774 -0.707 -1.267 0.133 RESID 76 (I): 0.822 -0.069 1.542 2.580 0.503 0.381 RESID 77 (D): 4.084 0.067 0.389 0.686 -0.030 1.684 RESID 78 (A): 2.149 0.089 0.929 0.093 0.304 1.062 RESID 79 (L): 1.775 -0.123 -0.779 0.722 0.911 0.482 RESID 80 (S): -1.849 0.294 -1.141 -4.001 -0.178 -0.409 RESID 81 (T): -1.747 0.252 0.266 2.334 -1.730 -0.117 RESID 82 (A): -0.052 -0.076 0.845 -0.024 -0.706 -0.189 RESID 83 (L): -1.346 -0.129 -0.178 0.047 0.156 0.133 RESID 84 (V): -0.757 -0.151 1.215 1.845 -0.766 -0.171 RESID 85 (A): 0.622 -0.255 1.477 1.090 -0.425 0.131 RESID 86 (E): -0.790 0.135 0.211 -1.359 -0.176 -0.231 RESID 87 (L): 1.859 -0.282 -0.594 0.610 -0.108 0.321 RESID 88 (R): -3.333 0.254 0.838 -0.537 -0.184 -0.490 RESID 89 (S): -1.984 -0.092 0.697 0.048 0.718 -0.501 DATA CS_STAT_INFO N RMS: 4.926 ppm Count: 82 Average Difference: -0.146 +/- 4.954 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 90 Average Difference: -0.039 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 1.028 ppm Count: 87 Average Difference: -0.046 +/- 1.033 ppm DATA CS_STAT_INFO CA RMS: 1.176 ppm Count: 87 Average Difference: -0.094 +/- 1.179 ppm DATA CS_STAT_INFO CB RMS: 0.851 ppm Count: 84 Average Difference: -0.118 +/- 0.848 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 82 Average Difference: -0.098 +/- 0.539 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.433 4.433 4.183 0.250 RESID 3 (M): C 176.329 176.329 174.672 1.657 RESID 3 (M): CA 55.845 55.845 55.937 -0.091 RESID 3 (M): CB 32.364 32.364 31.919 0.445 RESID 4 (S): N 116.189 116.189 120.309 -4.120 RESID 4 (S): HA 4.405 4.405 4.585 -0.180 RESID 4 (S): C 174.319 174.319 174.255 0.064 RESID 4 (S): CA 58.848 58.848 57.089 1.759 RESID 4 (S): CB 63.741 63.741 64.560 -0.819 RESID 4 (S): H 8.371 8.371 8.100 0.271 RESID 5 (D): N 121.631 121.631 127.495 -5.864 RESID 5 (D): HA 4.631 4.631 4.571 0.060 RESID 5 (D): C 176.127 176.127 176.956 -0.829 RESID 5 (D): CA 54.410 54.410 55.992 -1.581 RESID 5 (D): CB 41.073 41.073 40.955 0.118 RESID 5 (D): H 8.350 8.350 8.769 -0.419 RESID 6 (L): N 122.230 122.230 113.959 8.271 RESID 6 (L): HA 4.325 4.325 4.663 -0.338 RESID 6 (L): C 177.530 177.530 176.080 1.450 RESID 6 (L): CA 55.216 55.216 54.577 0.639 RESID 6 (L): CB 41.936 41.936 43.293 -1.357 RESID 6 (L): H 8.136 8.136 7.694 0.442 RESID 7 (S): N 117.472 117.472 116.473 0.999 RESID 7 (S): HA 4.394 4.394 4.165 0.229 RESID 7 (S): C 174.615 174.615 174.171 0.444 RESID 7 (S): CA 58.950 58.950 59.420 -0.470 RESID 7 (S): CB 63.710 63.710 62.172 1.538 RESID 7 (S): H 8.407 8.407 8.400 0.007 RESID 8 (T): N 113.875 113.875 110.834 3.041 RESID 8 (T): HA 4.566 4.566 3.988 0.578 RESID 8 (T): C 173.995 173.995 173.157 0.838 RESID 8 (T): CA 61.772 61.772 62.749 -0.977 RESID 8 (T): CB 69.595 69.595 68.088 1.507 RESID 8 (T): H 7.920 7.920 8.369 -0.449 RESID 9 (A): N 126.484 126.484 123.648 2.836 RESID 9 (A): HA 4.537 4.537 4.696 -0.159 RESID 9 (A): C 174.855 174.855 174.915 -0.060 RESID 9 (A): CA 50.848 50.848 49.349 1.499 RESID 9 (A): CB 18.062 18.062 19.273 -1.211 RESID 9 (A): H 8.177 8.177 7.900 0.277 RESID 10 (P): HA 4.538 4.538 4.584 -0.046 RESID 10 (P): C 176.362 176.362 176.162 0.200 RESID 10 (P): CA 62.879 62.879 62.656 0.223 RESID 10 (P): CB 31.840 31.840 32.089 -0.249 RESID 11 (T): N 110.399 110.399 116.447 -6.048 RESID 11 (T): HA 4.399 4.399 4.602 -0.203 RESID 11 (T): C 175.097 175.097 175.589 -0.492 RESID 11 (T): CA 60.273 60.273 60.740 -0.468 RESID 11 (T): CB 71.369 71.369 71.508 -0.139 RESID 11 (T): H 7.945 7.945 8.571 -0.626 RESID 12 (L): N 122.488 122.488 124.157 -1.669 RESID 12 (L): HA 3.922 3.922 3.913 0.009 RESID 12 (L): C 178.399 178.399 178.223 0.176 RESID 12 (L): CA 58.947 58.947 59.490 -0.543 RESID 12 (L): CB 42.006 42.006 41.508 0.498 RESID 12 (L): H 8.802 8.802 8.867 -0.065 RESID 13 (D): N 115.249 115.249 116.806 -1.557 RESID 13 (D): HA 4.406 4.406 4.445 -0.039 RESID 13 (D): C 178.443 178.443 179.144 -0.701 RESID 13 (D): CA 57.507 57.507 57.558 -0.051 RESID 13 (D): CB 40.704 40.704 39.772 0.932 RESID 13 (D): H 8.316 8.316 8.828 -0.512 RESID 14 (S): N 115.362 115.362 116.534 -1.172 RESID 14 (S): HA 4.327 4.327 4.244 0.083 RESID 14 (S): C 177.578 177.578 176.860 0.718 RESID 14 (S): CA 61.326 61.326 61.035 0.291 RESID 14 (S): CB 62.795 62.795 63.208 -0.413 RESID 14 (S): H 7.997 7.997 7.869 0.128 RESID 15 (L): N 125.243 125.243 123.783 1.460 RESID 15 (L): HA 4.354 4.354 4.369 -0.015 RESID 15 (L): C 178.061 178.061 178.720 -0.659 RESID 15 (L): CA 57.951 57.951 57.685 0.266 RESID 15 (L): CB 42.171 42.171 41.063 1.108 RESID 15 (L): H 8.351 8.351 8.097 0.254 RESID 16 (R): N 119.501 119.501 119.882 -0.381 RESID 16 (R): HA 3.894 3.894 3.888 0.006 RESID 16 (R): C 177.873 177.873 178.351 -0.478 RESID 16 (R): CA 61.062 61.062 59.545 1.517 RESID 16 (R): CB 30.629 30.629 30.015 0.615 RESID 16 (R): H 8.492 8.492 8.171 0.321 RESID 17 (V): N 116.369 116.369 116.011 0.358 RESID 17 (V): HA 3.625 3.625 3.804 -0.179 RESID 17 (V): C 177.909 177.909 177.585 0.324 RESID 17 (V): CA 66.311 66.311 65.251 1.060 RESID 17 (V): CB 32.004 32.004 30.709 1.295 RESID 17 (V): H 7.669 7.669 7.867 -0.198 RESID 18 (W): N 120.931 120.931 121.947 -1.016 RESID 18 (W): HA 4.105 4.105 4.286 -0.181 RESID 18 (W): C 179.322 179.322 177.440 1.882 RESID 18 (W): CA 62.090 62.090 59.923 2.167 RESID 18 (W): CB 29.281 29.281 28.608 0.673 RESID 18 (W): H 7.897 7.897 8.030 -0.133 RESID 19 (L): N 119.716 119.716 120.878 -1.162 RESID 19 (L): HA 3.792 3.792 2.280 1.512 RESID 19 (L): C 178.608 178.608 178.514 0.094 RESID 19 (L): CA 58.306 58.306 57.320 0.986 RESID 19 (L): CB 43.542 43.542 41.483 2.059 RESID 19 (L): H 9.081 9.081 7.386 1.695 RESID 20 (V): N 120.030 120.030 119.104 0.926 RESID 20 (V): HA 3.255 3.255 3.381 -0.126 RESID 20 (V): C 177.019 177.019 177.035 -0.016 RESID 20 (V): CA 67.717 67.717 66.476 1.241 RESID 20 (V): CB 31.267 31.267 31.727 -0.460 RESID 20 (V): H 8.352 8.352 7.509 0.843 RESID 21 (D): N 118.576 118.576 120.101 -1.525 RESID 21 (D): HA 4.194 4.194 4.277 -0.083 RESID 21 (D): C 179.001 179.001 177.920 1.081 RESID 21 (D): CA 57.423 57.423 57.130 0.293 RESID 21 (D): CB 40.153 40.153 40.239 -0.086 RESID 21 (D): H 7.483 7.483 8.347 -0.864 RESID 22 (C): N 121.824 121.824 117.955 3.869 RESID 22 (C): HA 3.764 3.764 4.151 -0.387 RESID 22 (C): C 178.089 178.089 177.089 1.000 RESID 22 (C): CA 61.882 61.882 62.438 -0.556 RESID 22 (C): CB 26.883 26.883 27.524 -0.641 RESID 22 (C): H 8.203 8.203 7.891 0.312 RESID 23 (V): N 120.075 120.075 121.480 -1.405 RESID 23 (V): HA 3.355 3.355 3.542 -0.187 RESID 23 (V): C 177.280 177.280 177.823 -0.543 RESID 23 (V): CA 67.315 67.315 66.465 0.850 RESID 23 (V): CB 31.574 31.574 31.338 0.236 RESID 23 (V): H 8.716 8.716 7.610 1.106 RESID 24 (A): N 121.336 121.336 121.886 -0.550 RESID 24 (A): HA 3.617 3.617 3.852 -0.235 RESID 24 (A): C 180.241 180.241 179.667 0.574 RESID 24 (A): CA 56.165 56.165 55.584 0.581 RESID 24 (A): CB 17.269 17.269 17.999 -0.730 RESID 24 (A): H 8.720 8.720 8.517 0.203 RESID 25 (G): N 127.230 127.230 106.284 20.946 RESID 25 (G): C 176.751 176.751 175.584 1.167 RESID 25 (G): CA 46.725 46.725 46.571 0.154 RESID 25 (G): H 7.999 7.999 8.005 -0.006 RESID 26 (H): N 118.391 118.391 119.849 -1.458 RESID 26 (H): HA 4.320 4.320 4.306 0.014 RESID 26 (H): C 176.194 176.194 176.877 -0.683 RESID 26 (H): CA 59.195 59.195 58.449 0.746 RESID 26 (H): CB 29.148 29.148 29.678 -0.530 RESID 26 (H): H 7.777 7.777 7.790 -0.013 RESID 27 (L): N 115.175 115.175 117.122 -1.947 RESID 27 (L): HA 4.050 4.050 3.851 0.199 RESID 27 (L): C 176.896 176.896 177.961 -1.065 RESID 27 (L): CA 54.956 54.956 55.742 -0.786 RESID 27 (L): CB 42.363 42.363 43.178 -0.815 RESID 27 (L): H 7.955 7.955 8.186 -0.231 RESID 28 (G): N 109.489 109.489 106.432 3.057 RESID 28 (G): C 174.510 174.510 174.758 -0.248 RESID 28 (G): CA 46.760 46.760 45.321 1.439 RESID 28 (G): H 7.768 7.768 8.240 -0.472 RESID 29 (L): N 118.747 118.747 119.901 -1.154 RESID 29 (L): HA 4.595 4.595 4.282 0.313 RESID 29 (L): C 175.604 175.604 176.315 -0.711 RESID 29 (L): CA 52.510 52.510 54.462 -1.952 RESID 29 (L): CB 45.600 45.600 42.458 3.142 RESID 29 (L): H 7.883 7.883 7.450 0.433 RESID 30 (D): N 119.300 119.300 119.329 -0.029 RESID 30 (D): HA 4.483 4.483 4.601 -0.118 RESID 30 (D): C 178.020 178.020 176.941 1.079 RESID 30 (D): CA 53.754 53.754 53.574 0.180 RESID 30 (D): CB 41.508 41.508 42.592 -1.083 RESID 30 (D): H 8.339 8.339 8.425 -0.086 RESID 31 (A): N 107.440 107.440 130.266 -22.826 RESID 31 (A): HA 3.628 3.628 4.028 -0.400 RESID 31 (A): C 178.446 178.446 178.684 -0.238 RESID 31 (A): CA 55.454 55.454 54.742 0.712 RESID 31 (A): CB 18.717 18.717 18.730 -0.014 RESID 31 (A): H 9.073 9.073 8.771 0.302 RESID 32 (A): N 117.027 117.027 118.884 -1.857 RESID 32 (A): HA 4.124 4.124 4.214 -0.090 RESID 32 (A): C 178.812 178.812 178.209 0.603 RESID 32 (A): CA 53.841 53.841 54.016 -0.175 RESID 32 (A): CB 18.597 18.597 19.079 -0.482 RESID 32 (A): H 8.371 8.371 8.441 -0.070 RESID 33 (T): N 107.351 107.351 108.475 -1.124 RESID 33 (T): HA 4.314 4.314 4.614 -0.300 RESID 33 (T): C 174.256 174.256 174.337 -0.081 RESID 33 (T): CA 61.934 61.934 60.651 1.283 RESID 33 (T): CB 69.812 69.812 70.256 -0.444 RESID 33 (T): H 7.870 7.870 7.547 0.323 RESID 34 (I): N 122.110 122.110 122.481 -0.371 RESID 34 (I): HA 3.641 3.641 4.033 -0.392 RESID 34 (I): C 174.236 174.236 176.304 -2.068 RESID 34 (I): CA 60.686 60.686 62.662 -1.976 RESID 34 (I): CB 36.987 36.987 38.338 -1.351 RESID 34 (I): H 7.006 7.006 7.676 -0.670 RESID 35 (A): N 107.070 107.070 117.100 -10.030 RESID 35 (A): HA 4.763 4.763 4.342 0.421 RESID 35 (A): C 179.475 179.475 178.479 0.996 RESID 35 (A): CA 50.806 50.806 52.260 -1.454 RESID 35 (A): CB 20.294 20.294 18.495 1.799 RESID 35 (A): H 8.445 8.445 8.249 0.196 RESID 36 (T): N 112.131 112.131 114.495 -2.364 RESID 36 (T): HA 4.124 4.124 3.855 0.269 RESID 36 (T): C 173.072 173.072 175.020 -1.948 RESID 36 (T): CA 64.129 64.129 66.092 -1.963 RESID 36 (T): CB 67.363 67.363 68.699 -1.336 RESID 36 (T): H 9.005 9.005 8.493 0.512 RESID 37 (D): N 116.976 116.976 116.894 0.082 RESID 37 (D): HA 4.752 4.752 4.687 0.065 RESID 37 (D): C 175.440 175.440 176.576 -1.136 RESID 37 (D): CA 52.265 52.265 54.104 -1.839 RESID 37 (D): CB 40.676 40.676 40.585 0.091 RESID 37 (D): H 8.599 8.599 8.646 -0.047 RESID 38 (L): N 120.576 120.576 122.130 -1.554 RESID 38 (L): HA 4.966 4.966 4.758 0.208 RESID 38 (L): C 174.342 174.342 175.226 -0.884 RESID 38 (L): CA 51.765 51.765 51.932 -0.167 RESID 38 (L): CB 43.470 43.470 42.503 0.967 RESID 38 (L): H 6.888 6.888 7.837 -0.949 RESID 39 (P): HA 4.326 4.326 4.674 -0.348 RESID 39 (P): C 179.463 179.463 178.191 1.272 RESID 39 (P): CA 62.686 62.686 62.093 0.594 RESID 39 (P): CB 32.013 32.013 32.364 -0.351 RESID 40 (L): N 124.956 124.956 115.794 9.162 RESID 40 (L): HA 4.293 4.293 3.900 0.393 RESID 40 (L): C 179.437 179.437 178.163 1.274 RESID 40 (L): CA 57.933 57.933 57.731 0.202 RESID 40 (L): CB 42.555 42.555 40.281 2.274 RESID 40 (L): H 9.138 9.138 7.997 1.141 RESID 41 (T): N 110.392 110.392 112.373 -1.981 RESID 41 (T): HA 4.291 4.291 3.976 0.315 RESID 41 (T): C 178.361 178.361 176.740 1.621 RESID 41 (T): CA 64.361 64.361 66.183 -1.822 RESID 41 (T): CB 68.141 68.141 67.684 0.457 RESID 41 (T): H 8.111 8.111 8.289 -0.178 RESID 42 (S): N 119.740 119.740 118.270 1.470 RESID 42 (S): HA 4.271 4.271 4.046 0.225 RESID 42 (S): C 174.329 174.329 176.161 -1.832 RESID 42 (S): CA 61.374 61.374 60.800 0.574 RESID 42 (S): CB 62.709 62.709 62.824 -0.115 RESID 42 (S): H 8.185 8.185 7.532 0.653 RESID 43 (Y): N 118.040 118.040 118.337 -0.297 RESID 43 (Y): HA 4.684 4.684 4.360 0.324 RESID 43 (Y): C 175.130 175.130 176.634 -1.504 RESID 43 (Y): CA 57.491 57.491 57.038 0.453 RESID 43 (Y): CB 39.154 39.154 38.213 0.941 RESID 43 (Y): H 7.306 7.306 7.374 -0.068 RESID 44 (G): N 128.440 128.440 107.894 20.546 RESID 44 (G): C 174.473 174.473 174.378 0.095 RESID 44 (G): CA 44.749 44.749 45.741 -0.992 RESID 44 (G): H 7.581 7.581 8.295 -0.714 RESID 45 (L): N 119.632 119.632 117.140 2.492 RESID 45 (L): HA 4.062 4.062 4.212 -0.150 RESID 45 (L): C 174.242 174.242 176.466 -2.224 RESID 45 (L): CA 56.991 56.991 54.941 2.050 RESID 45 (L): CB 42.355 42.355 42.463 -0.108 RESID 45 (L): H 7.186 7.186 7.411 -0.225 RESID 46 (D): N 125.972 125.972 122.443 3.529 RESID 46 (D): HA 4.948 4.948 4.656 0.292 RESID 46 (D): C 176.681 176.681 177.282 -0.601 RESID 46 (D): CA 52.602 52.602 54.056 -1.454 RESID 46 (D): CB 42.627 42.627 41.923 0.704 RESID 46 (D): H 7.639 7.639 8.069 -0.430 RESID 47 (S): N 114.070 114.070 114.549 -0.479 RESID 47 (S): HA 4.258 4.258 4.442 -0.184 RESID 47 (S): C 175.752 175.752 176.304 -0.552 RESID 47 (S): CA 62.092 62.092 61.204 0.888 RESID 47 (S): CB 62.795 62.795 63.287 -0.492 RESID 47 (S): H 8.689 8.689 8.589 0.100 RESID 48 (V): N 122.568 122.568 117.883 4.685 RESID 48 (V): HA 3.718 3.718 3.943 -0.225 RESID 48 (V): C 179.567 179.567 177.098 2.469 RESID 48 (V): CA 66.184 66.184 64.501 1.683 RESID 48 (V): CB 31.441 31.441 31.056 0.385 RESID 48 (V): H 7.601 7.601 8.090 -0.489 RESID 49 (Y): N 120.689 120.689 121.059 -0.370 RESID 49 (Y): HA 4.449 4.449 4.099 0.350 RESID 49 (Y): C 178.575 178.575 177.246 1.329 RESID 49 (Y): CA 60.553 60.553 62.190 -1.637 RESID 49 (Y): CB 38.878 38.878 37.835 1.043 RESID 49 (Y): H 8.656 8.656 7.464 1.192 RESID 50 (A): N 120.368 120.368 121.782 -1.414 RESID 50 (A): HA 3.755 3.755 3.959 -0.204 RESID 50 (A): C 178.950 178.950 179.903 -0.953 RESID 50 (A): CA 55.923 55.923 54.854 1.069 RESID 50 (A): CB 18.301 18.301 17.779 0.523 RESID 50 (A): H 8.610 8.610 7.968 0.642 RESID 51 (L): N 117.217 117.217 119.651 -2.434 RESID 51 (L): HA 4.087 4.087 3.931 0.156 RESID 51 (L): C 179.836 179.836 179.001 0.835 RESID 51 (L): CA 57.982 57.982 57.830 0.152 RESID 51 (L): CB 41.649 41.649 40.634 1.015 RESID 51 (L): H 7.777 7.777 7.608 0.169 RESID 52 (S): N 116.010 116.010 114.294 1.716 RESID 52 (S): HA 4.322 4.322 4.136 0.186 RESID 52 (S): C 177.047 177.047 177.126 -0.079 RESID 52 (S): CA 61.819 61.819 61.673 0.146 RESID 52 (S): CB 62.775 62.775 63.102 -0.327 RESID 52 (S): H 7.698 7.698 7.454 0.244 RESID 53 (I): N 122.233 122.233 122.242 -0.009 RESID 53 (I): HA 3.568 3.568 3.684 -0.116 RESID 53 (I): C 177.401 177.401 177.831 -0.430 RESID 53 (I): CA 64.772 64.772 64.400 0.372 RESID 53 (I): CB 37.757 37.757 36.606 1.151 RESID 53 (I): H 8.123 8.123 8.612 -0.489 RESID 54 (A): N 121.615 121.615 122.520 -0.905 RESID 54 (A): HA 3.903 3.903 3.805 0.098 RESID 54 (A): C 178.862 178.862 179.116 -0.254 RESID 54 (A): CA 55.935 55.935 55.159 0.776 RESID 54 (A): CB 17.757 17.757 17.812 -0.055 RESID 54 (A): H 8.237 8.237 8.551 -0.314 RESID 55 (A): N 118.798 118.798 121.055 -2.257 RESID 55 (A): HA 4.294 4.294 3.940 0.354 RESID 55 (A): C 180.737 180.737 179.729 1.008 RESID 55 (A): CA 54.997 54.997 54.882 0.115 RESID 55 (A): CB 18.034 18.034 18.438 -0.404 RESID 55 (A): H 7.852 7.852 7.648 0.204 RESID 56 (E): N 119.441 119.441 119.613 -0.172 RESID 56 (E): HA 4.307 4.307 3.967 0.340 RESID 56 (E): C 180.105 180.105 179.417 0.688 RESID 56 (E): CA 59.537 59.537 59.286 0.251 RESID 56 (E): CB 29.437 29.437 29.646 -0.209 RESID 56 (E): H 7.884 7.884 7.966 -0.082 RESID 57 (L): N 121.936 121.936 119.211 2.725 RESID 57 (L): HA 3.921 3.921 4.191 -0.270 RESID 57 (L): C 178.628 178.628 179.486 -0.858 RESID 57 (L): CA 58.266 58.266 58.401 -0.135 RESID 57 (L): CB 42.326 42.326 41.915 0.411 RESID 57 (L): H 8.620 8.620 8.526 0.094 RESID 58 (E): N 119.453 119.453 118.284 1.169 RESID 58 (E): HA 4.021 4.021 3.946 0.075 RESID 58 (E): C 179.471 179.471 178.748 0.723 RESID 58 (E): CA 59.998 59.998 59.079 0.919 RESID 58 (E): CB 29.703 29.703 28.788 0.915 RESID 58 (E): H 8.481 8.481 8.146 0.335 RESID 59 (D): N 117.533 117.533 119.552 -2.019 RESID 59 (D): HA 4.475 4.475 4.387 0.088 RESID 59 (D): C 177.832 177.832 178.471 -0.639 RESID 59 (D): CA 56.730 56.730 56.368 0.362 RESID 59 (D): CB 41.579 41.579 40.874 0.705 RESID 59 (D): H 7.768 7.768 8.208 -0.440 RESID 60 (H): N 116.220 116.220 120.359 -4.139 RESID 60 (H): HA 4.407 4.407 4.328 0.079 RESID 60 (H): C 175.797 175.797 176.006 -0.209 RESID 60 (H): CA 58.155 58.155 58.523 -0.368 RESID 60 (H): CB 29.910 29.910 29.645 0.265 RESID 60 (H): H 8.276 8.276 7.815 0.461 RESID 61 (L): N 115.186 115.186 117.650 -2.464 RESID 61 (L): HA 4.182 4.182 4.110 0.072 RESID 61 (L): C 175.794 175.794 176.170 -0.376 RESID 61 (L): CA 54.363 54.363 53.811 0.552 RESID 61 (L): CB 43.226 43.226 40.466 2.760 RESID 61 (L): H 8.210 8.210 7.323 0.887 RESID 62 (D): N 119.028 119.028 118.667 0.361 RESID 62 (D): HA 4.429 4.429 4.290 0.139 RESID 62 (D): C 174.610 174.610 175.215 -0.605 RESID 62 (D): CA 54.914 54.914 55.646 -0.732 RESID 62 (D): CB 39.379 39.379 39.314 0.065 RESID 62 (D): H 8.019 8.019 7.692 0.327 RESID 63 (V): N 110.967 110.967 113.145 -2.178 RESID 63 (V): HA 4.526 4.526 4.455 0.071 RESID 63 (V): C 174.227 174.227 173.420 0.807 RESID 63 (V): CA 59.196 59.196 59.694 -0.498 RESID 63 (V): CB 35.518 35.518 36.192 -0.674 RESID 63 (V): H 7.394 7.394 7.952 -0.558 RESID 64 (S): N 116.252 116.252 116.729 -0.477 RESID 64 (S): HA 4.648 4.648 5.064 -0.416 RESID 64 (S): C 174.091 174.091 173.996 0.095 RESID 64 (S): CA 57.416 57.416 56.837 0.579 RESID 64 (S): CB 63.835 63.835 64.838 -1.003 RESID 64 (S): H 8.214 8.214 7.916 0.298 RESID 65 (L): N 125.917 125.917 122.966 2.951 RESID 65 (L): HA 4.548 4.548 4.783 -0.235 RESID 65 (L): C 175.819 175.819 175.905 -0.086 RESID 65 (L): CA 53.530 53.530 53.446 0.084 RESID 65 (L): CB 44.310 44.310 43.295 1.015 RESID 65 (L): H 9.101 9.101 8.235 0.866 RESID 66 (D): N 124.439 124.439 119.939 4.500 RESID 66 (D): HA 4.812 4.812 5.092 -0.280 RESID 66 (D): C 175.761 175.761 175.879 -0.118 RESID 66 (D): CA 51.788 51.788 51.612 0.176 RESID 66 (D): CB 42.170 42.170 42.106 0.064 RESID 66 (D): H 8.514 8.514 7.999 0.515 RESID 67 (P): HA 4.215 4.215 4.344 -0.129 RESID 67 (P): C 177.725 177.725 178.158 -0.433 RESID 67 (P): CA 64.891 64.891 65.746 -0.855 RESID 67 (P): CB 32.124 32.124 32.063 0.061 RESID 68 (T): N 110.689 110.689 109.667 1.022 RESID 68 (T): HA 4.340 4.340 4.278 0.062 RESID 68 (T): C 175.675 175.675 176.187 -0.512 RESID 68 (T): CA 64.362 64.362 64.741 -0.379 RESID 68 (T): CB 69.016 69.016 68.499 0.517 RESID 68 (T): H 8.459 8.459 8.218 0.241 RESID 69 (L): N 122.728 122.728 121.199 1.529 RESID 69 (L): HA 4.211 4.211 4.086 0.125 RESID 69 (L): C 178.891 178.891 178.166 0.725 RESID 69 (L): CA 58.293 58.293 57.195 1.098 RESID 69 (L): CB 42.727 42.727 42.100 0.627 RESID 69 (L): H 7.808 7.808 7.480 0.328 RESID 70 (I): N 115.781 115.781 119.422 -3.641 RESID 70 (I): HA 3.728 3.728 3.541 0.187 RESID 70 (I): C 175.998 175.998 176.778 -0.780 RESID 70 (I): CA 63.215 63.215 65.501 -2.286 RESID 70 (I): CB 37.580 37.580 37.774 -0.194 RESID 70 (I): H 7.651 7.651 7.551 0.100 RESID 71 (W): N 118.548 118.548 115.906 2.642 RESID 71 (W): HA 4.501 4.501 4.415 0.086 RESID 71 (W): C 177.869 177.869 176.654 1.215 RESID 71 (W): CA 57.874 57.874 57.483 0.391 RESID 71 (W): CB 29.419 29.419 29.372 0.048 RESID 71 (W): H 7.207 7.207 7.388 -0.181 RESID 72 (D): N 116.858 116.858 118.791 -1.933 RESID 72 (D): HA 4.465 4.465 4.678 -0.213 RESID 72 (D): C 176.148 176.148 176.921 -0.773 RESID 72 (D): CA 55.103 55.103 55.285 -0.182 RESID 72 (D): CB 40.701 40.701 41.813 -1.112 RESID 72 (D): H 8.070 8.070 7.916 0.154 RESID 73 (H): N 116.676 116.676 117.534 -0.858 RESID 73 (H): HA 4.967 4.967 5.041 -0.074 RESID 73 (H): C 171.662 171.662 173.648 -1.986 RESID 73 (H): CA 53.085 53.085 52.102 0.983 RESID 73 (H): CB 28.462 28.462 28.294 0.168 RESID 73 (H): H 7.550 7.550 7.622 -0.072 RESID 74 (P): HA 4.744 4.744 4.397 0.347 RESID 74 (P): C 176.973 176.973 176.680 0.293 RESID 74 (P): CA 65.121 65.121 63.832 1.289 RESID 74 (P): CB 31.743 31.743 32.528 -0.784 RESID 75 (T): N 109.710 109.710 107.512 2.198 RESID 75 (T): HA 4.799 4.799 4.789 0.010 RESID 75 (T): C 174.104 174.104 174.962 -0.858 RESID 75 (T): CA 58.430 58.430 59.004 -0.574 RESID 75 (T): CB 71.148 71.148 72.326 -1.178 RESID 75 (T): H 7.495 7.495 7.282 0.213 RESID 76 (I): N 123.173 123.173 122.456 0.717 RESID 76 (I): HA 3.722 3.722 3.668 0.054 RESID 76 (I): C 179.258 179.258 177.515 1.743 RESID 76 (I): CA 65.894 65.894 65.738 0.156 RESID 76 (I): CB 37.014 37.014 37.673 -0.659 RESID 76 (I): H 9.386 9.386 8.533 0.853 RESID 77 (D): N 123.849 123.849 119.561 4.288 RESID 77 (D): HA 4.338 4.338 4.236 0.102 RESID 77 (D): C 178.211 178.211 178.115 0.096 RESID 77 (D): CA 58.388 58.388 58.011 0.377 RESID 77 (D): CB 40.090 40.090 40.257 -0.167 RESID 77 (D): H 9.561 9.561 7.928 1.633 RESID 78 (A): N 123.718 123.718 122.429 1.289 RESID 78 (A): HA 4.183 4.183 4.105 0.078 RESID 78 (A): C 180.705 180.705 179.837 0.868 RESID 78 (A): CA 54.837 54.837 54.897 -0.060 RESID 78 (A): CB 18.918 18.918 18.549 0.369 RESID 78 (A): H 8.441 8.441 7.422 1.019 RESID 79 (L): N 121.699 121.699 120.337 1.362 RESID 79 (L): HA 3.955 3.955 4.063 -0.108 RESID 79 (L): C 178.243 178.243 178.877 -0.634 RESID 79 (L): CA 58.153 58.153 57.462 0.691 RESID 79 (L): CB 41.845 41.845 40.690 1.155 RESID 79 (L): H 8.961 8.961 8.444 0.517 RESID 80 (S): N 113.533 113.533 114.594 -1.061 RESID 80 (S): HA 4.477 4.477 4.178 0.299 RESID 80 (S): C 175.479 175.479 176.752 -1.273 RESID 80 (S): CA 58.342 58.342 62.543 -4.201 RESID 80 (S): CB 62.825 62.825 63.001 -0.176 RESID 80 (S): H 8.573 8.573 9.028 -0.455 RESID 81 (T): N 117.244 117.244 118.532 -1.288 RESID 81 (T): HA 4.202 4.202 3.933 0.269 RESID 81 (T): C 176.420 176.420 176.450 -0.030 RESID 81 (T): CA 68.943 68.943 66.502 2.441 RESID 81 (T): CB 66.779 66.779 68.717 -1.938 RESID 81 (T): H 7.717 7.717 7.852 -0.135 RESID 82 (A): N 123.805 123.805 124.088 -0.283 RESID 82 (A): HA 4.046 4.046 4.122 -0.076 RESID 82 (A): C 180.264 180.264 179.295 0.969 RESID 82 (A): CA 54.738 54.738 54.919 -0.181 RESID 82 (A): CB 17.419 17.419 18.124 -0.705 RESID 82 (A): H 7.807 7.807 7.899 -0.092 RESID 83 (L): N 118.447 118.447 119.905 -1.458 RESID 83 (L): HA 3.924 3.924 4.041 -0.117 RESID 83 (L): C 178.602 178.602 179.499 -0.897 RESID 83 (L): CA 57.688 57.688 57.643 0.045 RESID 83 (L): CB 42.501 42.501 42.263 0.238 RESID 83 (L): H 8.296 8.296 8.312 -0.016 RESID 84 (V): N 117.009 117.009 118.765 -1.756 RESID 84 (V): HA 3.605 3.605 3.626 -0.021 RESID 84 (V): C 177.903 177.903 177.092 0.811 RESID 84 (V): CA 66.418 66.418 65.263 1.155 RESID 84 (V): CB 31.357 31.357 31.906 -0.549 RESID 84 (V): H 7.891 7.891 8.550 -0.659 RESID 85 (A): N 120.913 120.913 122.139 -1.226 RESID 85 (A): HA 4.170 4.170 4.071 0.099 RESID 85 (A): C 179.937 179.937 179.779 0.158 RESID 85 (A): CA 54.618 54.618 55.161 -0.543 RESID 85 (A): CB 18.111 18.111 18.049 0.062 RESID 85 (A): H 7.479 7.479 7.773 -0.294 RESID 86 (E): N 116.850 116.850 116.887 -0.037 RESID 86 (E): HA 4.182 4.182 4.079 0.103 RESID 86 (E): C 178.085 178.085 177.525 0.560 RESID 86 (E): CA 57.388 57.388 58.163 -0.775 RESID 86 (E): CB 29.520 29.520 29.142 0.378 RESID 86 (E): H 7.705 7.705 7.868 -0.163 RESID 87 (L): N 119.107 119.107 117.303 1.804 RESID 87 (L): HA 4.188 4.188 4.385 -0.197 RESID 87 (L): C 177.554 177.554 176.841 0.713 RESID 87 (L): CA 56.027 56.027 54.765 1.262 RESID 87 (L): CB 42.003 42.003 42.857 -0.854 RESID 87 (L): H 7.832 7.832 7.560 0.272 RESID 88 (R): N 119.046 119.046 119.614 -0.568 RESID 88 (R): HA 4.336 4.336 4.400 -0.064 RESID 88 (R): C 176.360 176.360 176.245 0.115 RESID 88 (R): CA 56.529 56.529 55.995 0.534 RESID 88 (R): CB 30.599 30.599 30.449 0.150 RESID 88 (R): H 7.922 7.922 7.897 0.025 RESID 89 (S): N 116.398 116.398 115.949 0.449 RESID 89 (S): HA 4.441 4.441 4.515 -0.074 RESID 89 (S): C 173.377 173.377 174.679 -1.302 RESID 89 (S): CA 58.396 58.396 58.228 0.168 RESID 89 (S): CB 64.055 64.055 63.245 0.810 RESID 89 (S): H 8.051 8.051 8.375 -0.324 N HA C CA CB H RESID 4 (S): -4.120 -0.180 0.064 1.759 -0.819 0.271 RESID 5 (D): -5.864 0.060 -0.829 -1.581 0.118 -0.419 RESID 6 (L): 8.271 -0.338 1.450 0.639 -1.357 0.442 RESID 7 (S): 0.999 0.229 0.444 -0.470 1.538 0.007 RESID 8 (T): 3.041 0.578 0.838 -0.977 1.507 -0.449 RESID 9 (A): 2.836 -0.159 -0.060 1.499 -1.211 0.277 RESID 10 (P): ----- -0.046 0.200 0.223 -0.249 ----- RESID 11 (T): -6.048 -0.203 -0.492 -0.468 -0.139 -0.626 RESID 12 (L): -1.669 0.009 0.176 -0.543 0.498 -0.065 RESID 13 (D): -1.557 -0.039 -0.701 -0.051 0.932 -0.512 RESID 14 (S): -1.172 0.083 0.718 0.291 -0.413 0.128 RESID 15 (L): 1.460 -0.015 -0.659 0.266 1.108 0.254 RESID 16 (R): -0.381 0.006 -0.478 1.517 0.615 0.321 RESID 17 (V): 0.358 -0.179 0.324 1.060 1.295 -0.198 RESID 18 (W): -1.016 -0.181 1.882 2.167 0.673 -0.133 RESID 19 (L): -1.162 1.512 0.094 0.986 2.059 1.695 RESID 20 (V): 0.926 -0.126 -0.016 1.241 -0.460 0.843 RESID 21 (D): -1.525 -0.083 1.081 0.293 -0.086 -0.864 RESID 22 (C): 3.869 -0.387 1.000 -0.556 -0.641 0.312 RESID 23 (V): -1.405 -0.187 -0.543 0.850 0.236 1.106 RESID 24 (A): -0.550 -0.235 0.574 0.581 -0.730 0.203 RESID 25 (G): 20.946 ----- 1.167 0.154 ----- -0.006 RESID 26 (H): -1.458 0.014 -0.683 0.746 -0.530 -0.013 RESID 27 (L): -1.947 0.199 -1.065 -0.786 -0.815 -0.231 RESID 28 (G): 3.057 ----- -0.248 1.439 ----- -0.472 RESID 29 (L): -1.154 0.313 -0.711 -1.952 3.142 0.433 RESID 30 (D): -0.029 -0.118 1.079 0.180 -1.083 -0.086 RESID 31 (A): -22.826 -0.400 -0.238 0.712 -0.014 0.302 RESID 32 (A): -1.857 -0.090 0.603 -0.175 -0.482 -0.070 RESID 33 (T): -1.124 -0.300 -0.081 1.283 -0.444 0.323 RESID 34 (I): -0.371 -0.392 -2.068 -1.976 -1.351 -0.670 RESID 35 (A): -10.030 0.421 0.996 -1.454 1.799 0.196 RESID 36 (T): -2.364 0.269 -1.948 -1.963 -1.336 0.512 RESID 37 (D): 0.082 0.065 -1.136 -1.839 0.091 -0.047 RESID 38 (L): -1.554 0.208 -0.884 -0.167 0.967 -0.949 RESID 39 (P): ----- -0.348 1.272 0.594 -0.351 ----- RESID 40 (L): 9.162 0.393 1.274 0.202 2.274 1.141 RESID 41 (T): -1.981 0.315 1.621 -1.822 0.457 -0.178 RESID 42 (S): 1.470 0.225 -1.832 0.574 -0.115 0.653 RESID 43 (Y): -0.297 0.324 -1.504 0.453 0.941 -0.068 RESID 44 (G): 20.546 ----- 0.095 -0.992 ----- -0.714 RESID 45 (L): 2.492 -0.150 -2.224 2.050 -0.108 -0.225 RESID 46 (D): 3.529 0.292 -0.601 -1.454 0.704 -0.430 RESID 47 (S): -0.479 -0.184 -0.552 0.888 -0.492 0.100 RESID 48 (V): 4.685 -0.225 2.469 1.683 0.385 -0.489 RESID 49 (Y): -0.370 0.350 1.329 -1.637 1.043 1.192 RESID 50 (A): -1.414 -0.204 -0.953 1.069 0.523 0.642 RESID 51 (L): -2.434 0.156 0.835 0.152 1.015 0.169 RESID 52 (S): 1.716 0.186 -0.079 0.146 -0.327 0.244 RESID 53 (I): -0.009 -0.116 -0.430 0.372 1.151 -0.489 RESID 54 (A): -0.905 0.098 -0.254 0.776 -0.055 -0.314 RESID 55 (A): -2.257 0.354 1.008 0.115 -0.404 0.204 RESID 56 (E): -0.172 0.340 0.688 0.251 -0.209 -0.082 RESID 57 (L): 2.725 -0.270 -0.858 -0.135 0.411 0.094 RESID 58 (E): 1.169 0.075 0.723 0.919 0.915 0.335 RESID 59 (D): -2.019 0.088 -0.639 0.362 0.705 -0.440 RESID 60 (H): -4.139 0.079 -0.209 -0.368 0.265 0.461 RESID 61 (L): -2.464 0.072 -0.376 0.552 2.760 0.887 RESID 62 (D): 0.361 0.139 -0.605 -0.732 0.065 0.327 RESID 63 (V): -2.178 0.071 0.807 -0.498 -0.674 -0.558 RESID 64 (S): -0.477 -0.416 0.095 0.579 -1.003 0.298 RESID 65 (L): 2.951 -0.235 -0.086 0.084 1.015 0.866 RESID 66 (D): 4.500 -0.280 -0.118 0.176 0.064 0.515 RESID 67 (P): ----- -0.129 -0.433 -0.855 0.061 ----- RESID 68 (T): 1.022 0.062 -0.512 -0.379 0.517 0.241 RESID 69 (L): 1.529 0.125 0.725 1.098 0.627 0.328 RESID 70 (I): -3.641 0.187 -0.780 -2.286 -0.194 0.100 RESID 71 (W): 2.642 0.086 1.215 0.391 0.048 -0.181 RESID 72 (D): -1.933 -0.213 -0.773 -0.182 -1.112 0.154 RESID 73 (H): -0.858 -0.074 -1.986 0.983 0.168 -0.072 RESID 74 (P): ----- 0.347 0.293 1.289 -0.784 ----- RESID 75 (T): 2.198 0.010 -0.858 -0.574 -1.178 0.213 RESID 76 (I): 0.717 0.054 1.743 0.156 -0.659 0.853 RESID 77 (D): 4.288 0.102 0.096 0.377 -0.167 1.633 RESID 78 (A): 1.289 0.078 0.868 -0.060 0.369 1.019 RESID 79 (L): 1.362 -0.108 -0.634 0.691 1.155 0.517 RESID 80 (S): -1.061 0.299 -1.273 -4.201 -0.176 -0.455 RESID 81 (T): -1.288 0.269 -0.030 2.441 -1.938 -0.135 RESID 82 (A): -0.283 -0.076 0.969 -0.181 -0.705 -0.092 RESID 83 (L): -1.458 -0.117 -0.897 0.045 0.238 -0.016 RESID 84 (V): -1.756 -0.021 0.811 1.155 -0.549 -0.659 RESID 85 (A): -1.226 0.099 0.158 -0.543 0.062 -0.294 RESID 86 (E): -0.037 0.103 0.560 -0.775 0.378 -0.163 RESID 87 (L): 1.804 -0.197 0.713 1.262 -0.854 0.272 RESID 88 (R): -0.568 -0.064 0.115 0.534 0.150 0.025 RESID 89 (S): 0.449 -0.074 -1.302 0.168 0.810 -0.324 DATA CS_STAT_INFO N RMS: 4.945 ppm Count: 82 Average Difference: -0.141 +/- 4.973 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 90 Average Difference: -0.051 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.968 ppm Count: 87 Average Difference: -0.014 +/- 0.974 ppm DATA CS_STAT_INFO CA RMS: 1.105 ppm Count: 87 Average Difference: -0.089 +/- 1.107 ppm DATA CS_STAT_INFO CB RMS: 0.943 ppm Count: 84 Average Difference: -0.144 +/- 0.938 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 82 Average Difference: -0.109 +/- 0.527 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.433 4.433 4.681 -0.248 RESID 3 (M): C 176.329 176.329 174.937 1.392 RESID 3 (M): CA 55.845 55.845 54.557 1.288 RESID 3 (M): CB 32.364 32.364 34.189 -1.825 RESID 4 (S): N 116.189 116.189 117.344 -1.155 RESID 4 (S): HA 4.405 4.405 4.378 0.027 RESID 4 (S): C 174.319 174.319 173.840 0.479 RESID 4 (S): CA 58.848 58.848 59.811 -0.963 RESID 4 (S): CB 63.741 63.741 63.634 0.107 RESID 4 (S): H 8.371 8.371 8.326 0.045 RESID 5 (D): N 121.631 121.631 128.224 -6.593 RESID 5 (D): HA 4.631 4.631 4.652 -0.021 RESID 5 (D): C 176.127 176.127 174.755 1.372 RESID 5 (D): CA 54.410 54.410 53.981 0.429 RESID 5 (D): CB 41.073 41.073 40.759 0.314 RESID 5 (D): H 8.350 8.350 8.478 -0.128 RESID 6 (L): N 122.230 122.230 123.018 -0.788 RESID 6 (L): HA 4.325 4.325 4.316 0.009 RESID 6 (L): C 177.530 177.530 177.211 0.319 RESID 6 (L): CA 55.216 55.216 55.877 -0.661 RESID 6 (L): CB 41.936 41.936 42.319 -0.383 RESID 6 (L): H 8.136 8.136 8.536 -0.400 RESID 7 (S): N 117.472 117.472 112.889 4.583 RESID 7 (S): HA 4.394 4.394 4.094 0.300 RESID 7 (S): C 174.615 174.615 174.339 0.276 RESID 7 (S): CA 58.950 58.950 59.828 -0.878 RESID 7 (S): CB 63.710 63.710 63.347 0.362 RESID 7 (S): H 8.407 8.407 8.053 0.354 RESID 8 (T): N 113.875 113.875 112.348 1.527 RESID 8 (T): HA 4.566 4.566 4.174 0.392 RESID 8 (T): C 173.995 173.995 173.496 0.499 RESID 8 (T): CA 61.772 61.772 63.263 -1.491 RESID 8 (T): CB 69.595 69.595 68.444 1.151 RESID 8 (T): H 7.920 7.920 8.320 -0.400 RESID 9 (A): N 126.484 126.484 123.978 2.506 RESID 9 (A): HA 4.537 4.537 4.795 -0.258 RESID 9 (A): C 174.855 174.855 174.930 -0.075 RESID 9 (A): CA 50.848 50.848 49.733 1.115 RESID 9 (A): CB 18.062 18.062 19.378 -1.316 RESID 9 (A): H 8.177 8.177 7.533 0.644 RESID 10 (P): HA 4.538 4.538 4.445 0.093 RESID 10 (P): C 176.362 176.362 176.111 0.251 RESID 10 (P): CA 62.879 62.879 62.075 0.804 RESID 10 (P): CB 31.840 31.840 32.502 -0.661 RESID 11 (T): N 110.399 110.399 115.879 -5.480 RESID 11 (T): HA 4.399 4.399 4.581 -0.182 RESID 11 (T): C 175.097 175.097 175.930 -0.833 RESID 11 (T): CA 60.273 60.273 60.983 -0.710 RESID 11 (T): CB 71.369 71.369 71.169 0.200 RESID 11 (T): H 7.945 7.945 8.683 -0.738 RESID 12 (L): N 122.488 122.488 124.271 -1.783 RESID 12 (L): HA 3.922 3.922 3.969 -0.047 RESID 12 (L): C 178.399 178.399 178.117 0.282 RESID 12 (L): CA 58.947 58.947 59.584 -0.637 RESID 12 (L): CB 42.006 42.006 41.311 0.695 RESID 12 (L): H 8.802 8.802 8.894 -0.092 RESID 13 (D): N 115.249 115.249 116.670 -1.421 RESID 13 (D): HA 4.406 4.406 4.484 -0.078 RESID 13 (D): C 178.443 178.443 178.879 -0.436 RESID 13 (D): CA 57.507 57.507 57.566 -0.060 RESID 13 (D): CB 40.704 40.704 39.612 1.092 RESID 13 (D): H 8.316 8.316 8.712 -0.396 RESID 14 (S): N 115.362 115.362 116.961 -1.599 RESID 14 (S): HA 4.327 4.327 4.301 0.026 RESID 14 (S): C 177.578 177.578 176.515 1.063 RESID 14 (S): CA 61.326 61.326 61.157 0.169 RESID 14 (S): CB 62.795 62.795 63.087 -0.292 RESID 14 (S): H 7.997 7.997 7.473 0.524 RESID 15 (L): N 125.243 125.243 123.455 1.788 RESID 15 (L): HA 4.354 4.354 4.394 -0.040 RESID 15 (L): C 178.061 178.061 178.921 -0.860 RESID 15 (L): CA 57.951 57.951 57.965 -0.014 RESID 15 (L): CB 42.171 42.171 41.587 0.584 RESID 15 (L): H 8.351 8.351 8.712 -0.361 RESID 16 (R): N 119.501 119.501 120.017 -0.516 RESID 16 (R): HA 3.894 3.894 3.952 -0.058 RESID 16 (R): C 177.873 177.873 178.526 -0.653 RESID 16 (R): CA 61.062 61.062 59.255 1.807 RESID 16 (R): CB 30.629 30.629 29.840 0.789 RESID 16 (R): H 8.492 8.492 8.183 0.309 RESID 17 (V): N 116.369 116.369 115.307 1.062 RESID 17 (V): HA 3.625 3.625 3.783 -0.158 RESID 17 (V): C 177.909 177.909 177.590 0.319 RESID 17 (V): CA 66.311 66.311 65.785 0.526 RESID 17 (V): CB 32.004 32.004 30.828 1.176 RESID 17 (V): H 7.669 7.669 7.879 -0.210 RESID 18 (W): N 120.931 120.931 122.840 -1.909 RESID 18 (W): HA 4.105 4.105 4.290 -0.185 RESID 18 (W): C 179.322 179.322 177.432 1.890 RESID 18 (W): CA 62.090 62.090 60.132 1.958 RESID 18 (W): CB 29.281 29.281 28.754 0.527 RESID 18 (W): H 7.897 7.897 8.181 -0.284 RESID 19 (L): N 119.716 119.716 120.807 -1.091 RESID 19 (L): HA 3.792 3.792 2.337 1.455 RESID 19 (L): C 178.608 178.608 178.883 -0.275 RESID 19 (L): CA 58.306 58.306 57.602 0.704 RESID 19 (L): CB 43.542 43.542 41.291 2.251 RESID 19 (L): H 9.081 9.081 7.479 1.602 RESID 20 (V): N 120.030 120.030 119.067 0.963 RESID 20 (V): HA 3.255 3.255 3.501 -0.246 RESID 20 (V): C 177.019 177.019 177.214 -0.195 RESID 20 (V): CA 67.717 67.717 66.026 1.691 RESID 20 (V): CB 31.267 31.267 31.238 0.029 RESID 20 (V): H 8.352 8.352 7.638 0.714 RESID 21 (D): N 118.576 118.576 120.490 -1.914 RESID 21 (D): HA 4.194 4.194 4.283 -0.089 RESID 21 (D): C 179.001 179.001 177.886 1.115 RESID 21 (D): CA 57.423 57.423 57.343 0.080 RESID 21 (D): CB 40.153 40.153 40.155 -0.002 RESID 21 (D): H 7.483 7.483 8.440 -0.957 RESID 22 (C): N 121.824 121.824 119.272 2.552 RESID 22 (C): HA 3.764 3.764 3.946 -0.182 RESID 22 (C): C 178.089 178.089 176.604 1.485 RESID 22 (C): CA 61.882 61.882 62.074 -0.192 RESID 22 (C): CB 26.883 26.883 26.958 -0.075 RESID 22 (C): H 8.203 8.203 7.939 0.264 RESID 23 (V): N 120.075 120.075 120.034 0.041 RESID 23 (V): HA 3.355 3.355 3.538 -0.183 RESID 23 (V): C 177.280 177.280 177.631 -0.351 RESID 23 (V): CA 67.315 67.315 66.950 0.365 RESID 23 (V): CB 31.574 31.574 31.287 0.287 RESID 23 (V): H 8.716 8.716 7.625 1.091 RESID 24 (A): N 121.336 121.336 122.231 -0.895 RESID 24 (A): HA 3.617 3.617 3.840 -0.223 RESID 24 (A): C 180.241 180.241 179.411 0.830 RESID 24 (A): CA 56.165 56.165 55.306 0.859 RESID 24 (A): CB 17.269 17.269 18.015 -0.747 RESID 24 (A): H 8.720 8.720 8.185 0.535 RESID 25 (G): N 127.230 127.230 106.430 20.800 RESID 25 (G): C 176.751 176.751 176.322 0.429 RESID 25 (G): CA 46.725 46.725 46.868 -0.143 RESID 25 (G): H 7.999 7.999 7.897 0.102 RESID 26 (H): N 118.391 118.391 119.374 -0.983 RESID 26 (H): HA 4.320 4.320 4.406 -0.086 RESID 26 (H): C 176.194 176.194 177.115 -0.921 RESID 26 (H): CA 59.195 59.195 58.293 0.902 RESID 26 (H): CB 29.148 29.148 29.871 -0.723 RESID 26 (H): H 7.777 7.777 7.717 0.060 RESID 27 (L): N 115.175 115.175 117.150 -1.975 RESID 27 (L): HA 4.050 4.050 4.245 -0.195 RESID 27 (L): C 176.896 176.896 178.361 -1.465 RESID 27 (L): CA 54.956 54.956 55.940 -0.983 RESID 27 (L): CB 42.363 42.363 42.792 -0.429 RESID 27 (L): H 7.955 7.955 8.300 -0.345 RESID 28 (G): N 109.489 109.489 106.272 3.217 RESID 28 (G): C 174.510 174.510 174.785 -0.275 RESID 28 (G): CA 46.760 46.760 45.374 1.386 RESID 28 (G): H 7.768 7.768 8.295 -0.527 RESID 29 (L): N 118.747 118.747 120.177 -1.430 RESID 29 (L): HA 4.595 4.595 4.305 0.290 RESID 29 (L): C 175.604 175.604 176.454 -0.850 RESID 29 (L): CA 52.510 52.510 54.607 -2.097 RESID 29 (L): CB 45.600 45.600 42.424 3.176 RESID 29 (L): H 7.883 7.883 7.485 0.398 RESID 30 (D): N 119.300 119.300 119.451 -0.151 RESID 30 (D): HA 4.483 4.483 4.681 -0.198 RESID 30 (D): C 178.020 178.020 176.979 1.041 RESID 30 (D): CA 53.754 53.754 54.047 -0.293 RESID 30 (D): CB 41.508 41.508 41.947 -0.439 RESID 30 (D): H 8.339 8.339 8.483 -0.144 RESID 31 (A): N 107.440 107.440 128.690 -21.250 RESID 31 (A): HA 3.628 3.628 3.961 -0.333 RESID 31 (A): C 178.446 178.446 178.927 -0.481 RESID 31 (A): CA 55.454 55.454 55.031 0.423 RESID 31 (A): CB 18.717 18.717 18.760 -0.043 RESID 31 (A): H 9.073 9.073 8.702 0.371 RESID 32 (A): N 117.027 117.027 119.973 -2.946 RESID 32 (A): HA 4.124 4.124 4.217 -0.093 RESID 32 (A): C 178.812 178.812 177.685 1.127 RESID 32 (A): CA 53.841 53.841 54.449 -0.608 RESID 32 (A): CB 18.597 18.597 18.387 0.210 RESID 32 (A): H 8.371 8.371 8.528 -0.157 RESID 33 (T): N 107.351 107.351 108.664 -1.313 RESID 33 (T): HA 4.314 4.314 4.615 -0.301 RESID 33 (T): C 174.256 174.256 174.432 -0.176 RESID 33 (T): CA 61.934 61.934 61.072 0.862 RESID 33 (T): CB 69.812 69.812 69.567 0.245 RESID 33 (T): H 7.870 7.870 7.491 0.379 RESID 34 (I): N 122.110 122.110 121.900 0.210 RESID 34 (I): HA 3.641 3.641 4.023 -0.382 RESID 34 (I): C 174.236 174.236 176.514 -2.278 RESID 34 (I): CA 60.686 60.686 62.395 -1.709 RESID 34 (I): CB 36.987 36.987 38.242 -1.255 RESID 34 (I): H 7.006 7.006 7.678 -0.672 RESID 35 (A): N 107.070 107.070 117.569 -10.499 RESID 35 (A): HA 4.763 4.763 4.430 0.333 RESID 35 (A): C 179.475 179.475 178.624 0.851 RESID 35 (A): CA 50.806 50.806 52.905 -2.099 RESID 35 (A): CB 20.294 20.294 18.741 1.552 RESID 35 (A): H 8.445 8.445 8.270 0.175 RESID 36 (T): N 112.131 112.131 115.091 -2.960 RESID 36 (T): HA 4.124 4.124 3.836 0.288 RESID 36 (T): C 173.072 173.072 174.655 -1.583 RESID 36 (T): CA 64.129 64.129 65.866 -1.737 RESID 36 (T): CB 67.363 67.363 68.593 -1.230 RESID 36 (T): H 9.005 9.005 8.451 0.554 RESID 37 (D): N 116.976 116.976 120.366 -3.390 RESID 37 (D): HA 4.752 4.752 4.890 -0.138 RESID 37 (D): C 175.440 175.440 175.321 0.119 RESID 37 (D): CA 52.265 52.265 52.573 -0.308 RESID 37 (D): CB 40.676 40.676 40.490 0.186 RESID 37 (D): H 8.599 8.599 8.397 0.202 RESID 38 (L): N 120.576 120.576 120.517 0.059 RESID 38 (L): HA 4.966 4.966 4.809 0.157 RESID 38 (L): C 174.342 174.342 174.583 -0.241 RESID 38 (L): CA 51.765 51.765 51.865 -0.100 RESID 38 (L): CB 43.470 43.470 45.576 -2.106 RESID 38 (L): H 6.888 6.888 8.194 -1.306 RESID 39 (P): HA 4.326 4.326 4.676 -0.350 RESID 39 (P): C 179.463 179.463 177.785 1.678 RESID 39 (P): CA 62.686 62.686 61.854 0.832 RESID 39 (P): CB 32.013 32.013 32.214 -0.201 RESID 40 (L): N 124.956 124.956 115.701 9.255 RESID 40 (L): HA 4.293 4.293 3.624 0.669 RESID 40 (L): C 179.437 179.437 178.309 1.128 RESID 40 (L): CA 57.933 57.933 57.140 0.793 RESID 40 (L): CB 42.555 42.555 39.723 2.832 RESID 40 (L): H 9.138 9.138 8.090 1.048 RESID 41 (T): N 110.392 110.392 110.123 0.269 RESID 41 (T): HA 4.291 4.291 3.897 0.394 RESID 41 (T): C 178.361 178.361 176.665 1.696 RESID 41 (T): CA 64.361 64.361 65.796 -1.435 RESID 41 (T): CB 68.141 68.141 68.109 0.032 RESID 41 (T): H 8.111 8.111 8.150 -0.039 RESID 42 (S): N 119.740 119.740 118.329 1.411 RESID 42 (S): HA 4.271 4.271 4.116 0.155 RESID 42 (S): C 174.329 174.329 175.827 -1.498 RESID 42 (S): CA 61.374 61.374 60.807 0.567 RESID 42 (S): CB 62.709 62.709 62.812 -0.103 RESID 42 (S): H 8.185 8.185 7.623 0.562 RESID 43 (Y): N 118.040 118.040 117.950 0.090 RESID 43 (Y): HA 4.684 4.684 4.519 0.165 RESID 43 (Y): C 175.130 175.130 176.327 -1.197 RESID 43 (Y): CA 57.491 57.491 57.010 0.482 RESID 43 (Y): CB 39.154 39.154 38.142 1.012 RESID 43 (Y): H 7.306 7.306 7.163 0.143 RESID 44 (G): N 128.440 128.440 107.928 20.512 RESID 44 (G): C 174.473 174.473 174.755 -0.282 RESID 44 (G): CA 44.749 44.749 45.742 -0.993 RESID 44 (G): H 7.581 7.581 8.173 -0.592 RESID 45 (L): N 119.632 119.632 117.646 1.986 RESID 45 (L): HA 4.062 4.062 4.353 -0.291 RESID 45 (L): C 174.242 174.242 176.659 -2.417 RESID 45 (L): CA 56.991 56.991 54.944 2.047 RESID 45 (L): CB 42.355 42.355 42.579 -0.224 RESID 45 (L): H 7.186 7.186 7.608 -0.422 RESID 46 (D): N 125.972 125.972 122.297 3.675 RESID 46 (D): HA 4.948 4.948 4.696 0.252 RESID 46 (D): C 176.681 176.681 177.473 -0.792 RESID 46 (D): CA 52.602 52.602 54.074 -1.472 RESID 46 (D): CB 42.627 42.627 41.983 0.645 RESID 46 (D): H 7.639 7.639 8.227 -0.588 RESID 47 (S): N 114.070 114.070 114.971 -0.901 RESID 47 (S): HA 4.258 4.258 4.504 -0.246 RESID 47 (S): C 175.752 175.752 176.465 -0.713 RESID 47 (S): CA 62.092 62.092 61.222 0.870 RESID 47 (S): CB 62.795 62.795 63.218 -0.423 RESID 47 (S): H 8.689 8.689 8.668 0.021 RESID 48 (V): N 122.568 122.568 116.656 5.912 RESID 48 (V): HA 3.718 3.718 3.947 -0.229 RESID 48 (V): C 179.567 179.567 177.195 2.372 RESID 48 (V): CA 66.184 66.184 64.876 1.308 RESID 48 (V): CB 31.441 31.441 31.325 0.116 RESID 48 (V): H 7.601 7.601 7.986 -0.385 RESID 49 (Y): N 120.689 120.689 121.897 -1.208 RESID 49 (Y): HA 4.449 4.449 4.084 0.365 RESID 49 (Y): C 178.575 178.575 177.028 1.547 RESID 49 (Y): CA 60.553 60.553 61.571 -1.018 RESID 49 (Y): CB 38.878 38.878 38.205 0.673 RESID 49 (Y): H 8.656 8.656 7.443 1.213 RESID 50 (A): N 120.368 120.368 121.647 -1.279 RESID 50 (A): HA 3.755 3.755 3.853 -0.098 RESID 50 (A): C 178.950 178.950 179.434 -0.484 RESID 50 (A): CA 55.923 55.923 55.051 0.872 RESID 50 (A): CB 18.301 18.301 17.603 0.698 RESID 50 (A): H 8.610 8.610 7.906 0.704 RESID 51 (L): N 117.217 117.217 118.661 -1.444 RESID 51 (L): HA 4.087 4.087 3.892 0.195 RESID 51 (L): C 179.836 179.836 178.760 1.076 RESID 51 (L): CA 57.982 57.982 58.494 -0.512 RESID 51 (L): CB 41.649 41.649 41.779 -0.130 RESID 51 (L): H 7.777 7.777 7.713 0.064 RESID 52 (S): N 116.010 116.010 114.379 1.631 RESID 52 (S): HA 4.322 4.322 4.038 0.284 RESID 52 (S): C 177.047 177.047 176.603 0.444 RESID 52 (S): CA 61.819 61.819 61.313 0.506 RESID 52 (S): CB 62.775 62.775 62.702 0.073 RESID 52 (S): H 7.698 7.698 7.426 0.272 RESID 53 (I): N 122.233 122.233 121.516 0.717 RESID 53 (I): HA 3.568 3.568 3.434 0.134 RESID 53 (I): C 177.401 177.401 177.562 -0.161 RESID 53 (I): CA 64.772 64.772 62.779 1.993 RESID 53 (I): CB 37.757 37.757 36.070 1.687 RESID 53 (I): H 8.123 8.123 8.361 -0.238 RESID 54 (A): N 121.615 121.615 122.549 -0.934 RESID 54 (A): HA 3.903 3.903 3.806 0.097 RESID 54 (A): C 178.862 178.862 179.038 -0.176 RESID 54 (A): CA 55.935 55.935 55.258 0.677 RESID 54 (A): CB 17.757 17.757 17.885 -0.128 RESID 54 (A): H 8.237 8.237 8.374 -0.137 RESID 55 (A): N 118.798 118.798 121.265 -2.467 RESID 55 (A): HA 4.294 4.294 4.335 -0.041 RESID 55 (A): C 180.737 180.737 179.879 0.858 RESID 55 (A): CA 54.997 54.997 54.507 0.490 RESID 55 (A): CB 18.034 18.034 18.220 -0.186 RESID 55 (A): H 7.852 7.852 7.646 0.206 RESID 56 (E): N 119.441 119.441 118.870 0.571 RESID 56 (E): HA 4.307 4.307 3.810 0.497 RESID 56 (E): C 180.105 180.105 179.202 0.903 RESID 56 (E): CA 59.537 59.537 59.005 0.532 RESID 56 (E): CB 29.437 29.437 29.295 0.142 RESID 56 (E): H 7.884 7.884 7.811 0.073 RESID 57 (L): N 121.936 121.936 119.656 2.280 RESID 57 (L): HA 3.921 3.921 4.444 -0.523 RESID 57 (L): C 178.628 178.628 179.231 -0.603 RESID 57 (L): CA 58.266 58.266 59.189 -0.923 RESID 57 (L): CB 42.326 42.326 42.245 0.081 RESID 57 (L): H 8.620 8.620 8.488 0.132 RESID 58 (E): N 119.453 119.453 118.098 1.355 RESID 58 (E): HA 4.021 4.021 3.881 0.140 RESID 58 (E): C 179.471 179.471 179.068 0.403 RESID 58 (E): CA 59.998 59.998 59.334 0.664 RESID 58 (E): CB 29.703 29.703 29.029 0.674 RESID 58 (E): H 8.481 8.481 8.127 0.354 RESID 59 (D): N 117.533 117.533 119.647 -2.114 RESID 59 (D): HA 4.475 4.475 4.325 0.150 RESID 59 (D): C 177.832 177.832 178.738 -0.906 RESID 59 (D): CA 56.730 56.730 56.661 0.069 RESID 59 (D): CB 41.579 41.579 40.618 0.961 RESID 59 (D): H 7.768 7.768 8.323 -0.555 RESID 60 (H): N 116.220 116.220 118.423 -2.203 RESID 60 (H): HA 4.407 4.407 4.389 0.018 RESID 60 (H): C 175.797 175.797 176.567 -0.770 RESID 60 (H): CA 58.155 58.155 58.327 -0.172 RESID 60 (H): CB 29.910 29.910 30.020 -0.110 RESID 60 (H): H 8.276 8.276 7.579 0.697 RESID 61 (L): N 115.186 115.186 118.631 -3.445 RESID 61 (L): HA 4.182 4.182 4.288 -0.106 RESID 61 (L): C 175.794 175.794 175.832 -0.038 RESID 61 (L): CA 54.363 54.363 54.475 -0.112 RESID 61 (L): CB 43.226 43.226 40.726 2.500 RESID 61 (L): H 8.210 8.210 7.379 0.831 RESID 62 (D): N 119.028 119.028 118.748 0.280 RESID 62 (D): HA 4.429 4.429 4.285 0.144 RESID 62 (D): C 174.610 174.610 175.166 -0.556 RESID 62 (D): CA 54.914 54.914 55.633 -0.719 RESID 62 (D): CB 39.379 39.379 39.279 0.100 RESID 62 (D): H 8.019 8.019 7.546 0.473 RESID 63 (V): N 110.967 110.967 114.333 -3.366 RESID 63 (V): HA 4.526 4.526 4.512 0.014 RESID 63 (V): C 174.227 174.227 173.889 0.338 RESID 63 (V): CA 59.196 59.196 59.209 -0.013 RESID 63 (V): CB 35.518 35.518 35.813 -0.295 RESID 63 (V): H 7.394 7.394 7.693 -0.299 RESID 64 (S): N 116.252 116.252 117.038 -0.786 RESID 64 (S): HA 4.648 4.648 5.419 -0.771 RESID 64 (S): C 174.091 174.091 174.470 -0.379 RESID 64 (S): CA 57.416 57.416 56.784 0.632 RESID 64 (S): CB 63.835 63.835 64.620 -0.785 RESID 64 (S): H 8.214 8.214 8.157 0.057 RESID 65 (L): N 125.917 125.917 124.144 1.773 RESID 65 (L): HA 4.548 4.548 4.998 -0.450 RESID 65 (L): C 175.819 175.819 176.611 -0.792 RESID 65 (L): CA 53.530 53.530 53.468 0.062 RESID 65 (L): CB 44.310 44.310 43.429 0.881 RESID 65 (L): H 9.101 9.101 8.429 0.672 RESID 66 (D): N 124.439 124.439 119.608 4.831 RESID 66 (D): HA 4.812 4.812 5.051 -0.239 RESID 66 (D): C 175.761 175.761 175.617 0.144 RESID 66 (D): CA 51.788 51.788 52.218 -0.430 RESID 66 (D): CB 42.170 42.170 42.275 -0.105 RESID 66 (D): H 8.514 8.514 8.450 0.064 RESID 67 (P): HA 4.215 4.215 4.377 -0.162 RESID 67 (P): C 177.725 177.725 178.142 -0.417 RESID 67 (P): CA 64.891 64.891 65.453 -0.562 RESID 67 (P): CB 32.124 32.124 32.240 -0.116 RESID 68 (T): N 110.689 110.689 110.807 -0.118 RESID 68 (T): HA 4.340 4.340 4.230 0.110 RESID 68 (T): C 175.675 175.675 176.230 -0.555 RESID 68 (T): CA 64.362 64.362 65.055 -0.693 RESID 68 (T): CB 69.016 69.016 68.254 0.762 RESID 68 (T): H 8.459 8.459 8.313 0.146 RESID 69 (L): N 122.728 122.728 119.862 2.866 RESID 69 (L): HA 4.211 4.211 4.046 0.165 RESID 69 (L): C 178.891 178.891 177.744 1.147 RESID 69 (L): CA 58.293 58.293 57.149 1.144 RESID 69 (L): CB 42.727 42.727 42.040 0.687 RESID 69 (L): H 7.808 7.808 7.627 0.181 RESID 70 (I): N 115.781 115.781 118.886 -3.105 RESID 70 (I): HA 3.728 3.728 3.629 0.099 RESID 70 (I): C 175.998 175.998 177.755 -1.757 RESID 70 (I): CA 63.215 63.215 64.958 -1.743 RESID 70 (I): CB 37.580 37.580 37.672 -0.092 RESID 70 (I): H 7.651 7.651 7.342 0.309 RESID 71 (W): N 118.548 118.548 117.430 1.118 RESID 71 (W): HA 4.501 4.501 4.419 0.082 RESID 71 (W): C 177.869 177.869 176.808 1.061 RESID 71 (W): CA 57.874 57.874 57.977 -0.103 RESID 71 (W): CB 29.419 29.419 29.297 0.123 RESID 71 (W): H 7.207 7.207 7.446 -0.239 RESID 72 (D): N 116.858 116.858 117.725 -0.867 RESID 72 (D): HA 4.465 4.465 4.723 -0.258 RESID 72 (D): C 176.148 176.148 176.795 -0.647 RESID 72 (D): CA 55.103 55.103 55.203 -0.100 RESID 72 (D): CB 40.701 40.701 41.782 -1.081 RESID 72 (D): H 8.070 8.070 7.808 0.262 RESID 73 (H): N 116.676 116.676 117.009 -0.333 RESID 73 (H): HA 4.967 4.967 5.068 -0.101 RESID 73 (H): C 171.662 171.662 173.682 -2.020 RESID 73 (H): CA 53.085 53.085 51.901 1.183 RESID 73 (H): CB 28.462 28.462 29.078 -0.616 RESID 73 (H): H 7.550 7.550 7.674 -0.124 RESID 74 (P): HA 4.744 4.744 4.356 0.388 RESID 74 (P): C 176.973 176.973 176.643 0.330 RESID 74 (P): CA 65.121 65.121 63.753 1.368 RESID 74 (P): CB 31.743 31.743 32.253 -0.510 RESID 75 (T): N 109.710 109.710 109.412 0.298 RESID 75 (T): HA 4.799 4.799 4.650 0.149 RESID 75 (T): C 174.104 174.104 174.791 -0.687 RESID 75 (T): CA 58.430 58.430 59.239 -0.809 RESID 75 (T): CB 71.148 71.148 72.183 -1.035 RESID 75 (T): H 7.495 7.495 7.384 0.111 RESID 76 (I): N 123.173 123.173 123.185 -0.012 RESID 76 (I): HA 3.722 3.722 3.738 -0.016 RESID 76 (I): C 179.258 179.258 177.666 1.592 RESID 76 (I): CA 65.894 65.894 63.488 2.406 RESID 76 (I): CB 37.014 37.014 36.481 0.533 RESID 76 (I): H 9.386 9.386 9.065 0.321 RESID 77 (D): N 123.849 123.849 119.924 3.925 RESID 77 (D): HA 4.338 4.338 4.277 0.061 RESID 77 (D): C 178.211 178.211 178.364 -0.153 RESID 77 (D): CA 58.388 58.388 58.127 0.262 RESID 77 (D): CB 40.090 40.090 40.371 -0.281 RESID 77 (D): H 9.561 9.561 7.933 1.628 RESID 78 (A): N 123.718 123.718 122.770 0.948 RESID 78 (A): HA 4.183 4.183 4.000 0.183 RESID 78 (A): C 180.705 180.705 179.601 1.104 RESID 78 (A): CA 54.837 54.837 54.849 -0.011 RESID 78 (A): CB 18.918 18.918 18.613 0.305 RESID 78 (A): H 8.441 8.441 7.435 1.006 RESID 79 (L): N 121.699 121.699 119.881 1.818 RESID 79 (L): HA 3.955 3.955 4.068 -0.113 RESID 79 (L): C 178.243 178.243 178.996 -0.753 RESID 79 (L): CA 58.153 58.153 57.495 0.659 RESID 79 (L): CB 41.845 41.845 40.921 0.924 RESID 79 (L): H 8.961 8.961 8.643 0.318 RESID 80 (S): N 113.533 113.533 115.039 -1.506 RESID 80 (S): HA 4.477 4.477 4.202 0.275 RESID 80 (S): C 175.479 175.479 176.977 -1.498 RESID 80 (S): CA 58.342 58.342 62.408 -4.066 RESID 80 (S): CB 62.825 62.825 62.636 0.189 RESID 80 (S): H 8.573 8.573 8.969 -0.396 RESID 81 (T): N 117.244 117.244 118.856 -1.612 RESID 81 (T): HA 4.202 4.202 3.916 0.286 RESID 81 (T): C 176.420 176.420 176.346 0.074 RESID 81 (T): CA 68.943 68.943 66.695 2.248 RESID 81 (T): CB 66.779 66.779 68.632 -1.853 RESID 81 (T): H 7.717 7.717 7.837 -0.120 RESID 82 (A): N 123.805 123.805 124.198 -0.393 RESID 82 (A): HA 4.046 4.046 4.112 -0.066 RESID 82 (A): C 180.264 180.264 179.427 0.837 RESID 82 (A): CA 54.738 54.738 55.088 -0.350 RESID 82 (A): CB 17.419 17.419 18.196 -0.777 RESID 82 (A): H 7.807 7.807 7.790 0.017 RESID 83 (L): N 118.447 118.447 120.813 -2.366 RESID 83 (L): HA 3.924 3.924 4.195 -0.271 RESID 83 (L): C 178.602 178.602 179.142 -0.540 RESID 83 (L): CA 57.688 57.688 57.731 -0.043 RESID 83 (L): CB 42.501 42.501 41.293 1.208 RESID 83 (L): H 8.296 8.296 7.993 0.303 RESID 84 (V): N 117.009 117.009 117.858 -0.849 RESID 84 (V): HA 3.605 3.605 3.728 -0.123 RESID 84 (V): C 177.903 177.903 178.233 -0.330 RESID 84 (V): CA 66.418 66.418 65.092 1.326 RESID 84 (V): CB 31.357 31.357 31.189 0.168 RESID 84 (V): H 7.891 7.891 8.197 -0.306 RESID 85 (A): N 120.913 120.913 123.198 -2.285 RESID 85 (A): HA 4.170 4.170 4.061 0.109 RESID 85 (A): C 179.937 179.937 179.492 0.445 RESID 85 (A): CA 54.618 54.618 55.247 -0.629 RESID 85 (A): CB 18.111 18.111 18.282 -0.171 RESID 85 (A): H 7.479 7.479 7.816 -0.337 RESID 86 (E): N 116.850 116.850 118.720 -1.870 RESID 86 (E): HA 4.182 4.182 4.030 0.152 RESID 86 (E): C 178.085 178.085 177.969 0.116 RESID 86 (E): CA 57.388 57.388 58.774 -1.386 RESID 86 (E): CB 29.520 29.520 28.984 0.536 RESID 86 (E): H 7.705 7.705 8.102 -0.397 RESID 87 (L): N 119.107 119.107 117.723 1.384 RESID 87 (L): HA 4.188 4.188 4.347 -0.159 RESID 87 (L): C 177.554 177.554 178.181 -0.627 RESID 87 (L): CA 56.027 56.027 55.530 0.497 RESID 87 (L): CB 42.003 42.003 42.150 -0.147 RESID 87 (L): H 7.832 7.832 7.364 0.468 RESID 88 (R): N 119.046 119.046 121.159 -2.113 RESID 88 (R): HA 4.336 4.336 4.152 0.184 RESID 88 (R): C 176.360 176.360 178.439 -2.079 RESID 88 (R): CA 56.529 56.529 59.023 -2.494 RESID 88 (R): CB 30.599 30.599 30.187 0.412 RESID 88 (R): H 7.922 7.922 8.302 -0.380 RESID 89 (S): N 116.398 116.398 115.999 0.399 RESID 89 (S): HA 4.441 4.441 4.355 0.086 RESID 89 (S): C 173.377 173.377 173.913 -0.536 RESID 89 (S): CA 58.396 58.396 58.406 -0.010 RESID 89 (S): CB 64.055 64.055 61.776 2.279 RESID 89 (S): H 8.051 8.051 8.416 -0.365 N HA C CA CB H RESID 4 (S): -1.155 0.027 0.479 -0.963 0.107 0.045 RESID 5 (D): -6.593 -0.021 1.372 0.429 0.314 -0.128 RESID 6 (L): -0.788 0.009 0.319 -0.661 -0.383 -0.400 RESID 7 (S): 4.583 0.300 0.276 -0.878 0.362 0.354 RESID 8 (T): 1.527 0.392 0.499 -1.491 1.151 -0.400 RESID 9 (A): 2.506 -0.258 -0.075 1.115 -1.316 0.644 RESID 10 (P): ----- 0.093 0.251 0.804 -0.661 ----- RESID 11 (T): -5.480 -0.182 -0.833 -0.710 0.200 -0.738 RESID 12 (L): -1.783 -0.047 0.282 -0.637 0.695 -0.092 RESID 13 (D): -1.421 -0.078 -0.436 -0.060 1.092 -0.396 RESID 14 (S): -1.599 0.026 1.063 0.169 -0.292 0.524 RESID 15 (L): 1.788 -0.040 -0.860 -0.014 0.584 -0.361 RESID 16 (R): -0.516 -0.058 -0.653 1.807 0.789 0.309 RESID 17 (V): 1.062 -0.158 0.319 0.526 1.176 -0.210 RESID 18 (W): -1.909 -0.185 1.890 1.958 0.527 -0.284 RESID 19 (L): -1.091 1.455 -0.275 0.704 2.251 1.602 RESID 20 (V): 0.963 -0.246 -0.195 1.691 0.029 0.714 RESID 21 (D): -1.914 -0.089 1.115 0.080 -0.002 -0.957 RESID 22 (C): 2.552 -0.182 1.485 -0.192 -0.075 0.264 RESID 23 (V): 0.041 -0.183 -0.351 0.365 0.287 1.091 RESID 24 (A): -0.895 -0.223 0.830 0.859 -0.747 0.535 RESID 25 (G): 20.800 ----- 0.429 -0.143 ----- 0.102 RESID 26 (H): -0.983 -0.086 -0.921 0.902 -0.723 0.060 RESID 27 (L): -1.975 -0.195 -1.465 -0.983 -0.429 -0.345 RESID 28 (G): 3.217 ----- -0.275 1.386 ----- -0.527 RESID 29 (L): -1.430 0.290 -0.850 -2.097 3.176 0.398 RESID 30 (D): -0.151 -0.198 1.041 -0.293 -0.439 -0.144 RESID 31 (A): -21.250 -0.333 -0.481 0.423 -0.043 0.371 RESID 32 (A): -2.946 -0.093 1.127 -0.608 0.210 -0.157 RESID 33 (T): -1.313 -0.301 -0.176 0.862 0.245 0.379 RESID 34 (I): 0.210 -0.382 -2.278 -1.709 -1.255 -0.672 RESID 35 (A): -10.499 0.333 0.851 -2.099 1.552 0.175 RESID 36 (T): -2.960 0.288 -1.583 -1.737 -1.230 0.554 RESID 37 (D): -3.390 -0.138 0.119 -0.308 0.186 0.202 RESID 38 (L): 0.059 0.157 -0.241 -0.100 -2.106 -1.306 RESID 39 (P): ----- -0.350 1.678 0.832 -0.201 ----- RESID 40 (L): 9.255 0.669 1.128 0.793 2.832 1.048 RESID 41 (T): 0.269 0.394 1.696 -1.435 0.032 -0.039 RESID 42 (S): 1.411 0.155 -1.498 0.567 -0.103 0.562 RESID 43 (Y): 0.090 0.165 -1.197 0.482 1.012 0.143 RESID 44 (G): 20.512 ----- -0.282 -0.993 ----- -0.592 RESID 45 (L): 1.986 -0.291 -2.417 2.047 -0.224 -0.422 RESID 46 (D): 3.675 0.252 -0.792 -1.472 0.645 -0.588 RESID 47 (S): -0.901 -0.246 -0.713 0.870 -0.423 0.021 RESID 48 (V): 5.912 -0.229 2.372 1.308 0.116 -0.385 RESID 49 (Y): -1.208 0.365 1.547 -1.018 0.673 1.213 RESID 50 (A): -1.279 -0.098 -0.484 0.872 0.698 0.704 RESID 51 (L): -1.444 0.195 1.076 -0.512 -0.130 0.064 RESID 52 (S): 1.631 0.284 0.444 0.506 0.073 0.272 RESID 53 (I): 0.717 0.134 -0.161 1.993 1.687 -0.238 RESID 54 (A): -0.934 0.097 -0.176 0.677 -0.128 -0.137 RESID 55 (A): -2.467 -0.041 0.858 0.490 -0.186 0.206 RESID 56 (E): 0.571 0.497 0.903 0.532 0.142 0.073 RESID 57 (L): 2.280 -0.523 -0.603 -0.923 0.081 0.132 RESID 58 (E): 1.355 0.140 0.403 0.664 0.674 0.354 RESID 59 (D): -2.114 0.150 -0.906 0.069 0.961 -0.555 RESID 60 (H): -2.203 0.018 -0.770 -0.172 -0.110 0.697 RESID 61 (L): -3.445 -0.106 -0.038 -0.112 2.500 0.831 RESID 62 (D): 0.280 0.144 -0.556 -0.719 0.100 0.473 RESID 63 (V): -3.366 0.014 0.338 -0.013 -0.295 -0.299 RESID 64 (S): -0.786 -0.771 -0.379 0.632 -0.785 0.057 RESID 65 (L): 1.773 -0.450 -0.792 0.062 0.881 0.672 RESID 66 (D): 4.831 -0.239 0.144 -0.430 -0.105 0.064 RESID 67 (P): ----- -0.162 -0.417 -0.562 -0.116 ----- RESID 68 (T): -0.118 0.110 -0.555 -0.693 0.762 0.146 RESID 69 (L): 2.866 0.165 1.147 1.144 0.687 0.181 RESID 70 (I): -3.105 0.099 -1.757 -1.743 -0.092 0.309 RESID 71 (W): 1.118 0.082 1.061 -0.103 0.123 -0.239 RESID 72 (D): -0.867 -0.258 -0.647 -0.100 -1.081 0.262 RESID 73 (H): -0.333 -0.101 -2.020 1.183 -0.616 -0.124 RESID 74 (P): ----- 0.388 0.330 1.368 -0.510 ----- RESID 75 (T): 0.298 0.149 -0.687 -0.809 -1.035 0.111 RESID 76 (I): -0.012 -0.016 1.592 2.406 0.533 0.321 RESID 77 (D): 3.925 0.061 -0.153 0.262 -0.281 1.628 RESID 78 (A): 0.948 0.183 1.104 -0.011 0.305 1.006 RESID 79 (L): 1.818 -0.113 -0.753 0.659 0.924 0.318 RESID 80 (S): -1.506 0.275 -1.498 -4.066 0.189 -0.396 RESID 81 (T): -1.612 0.286 0.074 2.248 -1.853 -0.120 RESID 82 (A): -0.393 -0.066 0.837 -0.350 -0.777 0.017 RESID 83 (L): -2.366 -0.271 -0.540 -0.043 1.208 0.303 RESID 84 (V): -0.849 -0.123 -0.330 1.326 0.168 -0.306 RESID 85 (A): -2.285 0.109 0.445 -0.629 -0.171 -0.337 RESID 86 (E): -1.870 0.152 0.116 -1.386 0.536 -0.397 RESID 87 (L): 1.384 -0.159 -0.627 0.497 -0.147 0.468 RESID 88 (R): -2.113 0.184 -2.079 -2.494 0.412 -0.380 RESID 89 (S): 0.399 0.086 -0.536 -0.010 2.279 -0.365 DATA CS_STAT_INFO N RMS: 4.797 ppm Count: 82 Average Difference: 0.012 +/- 4.826 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 90 Average Difference: -0.034 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 1.000 ppm Count: 87 Average Difference: 0.022 +/- 1.006 ppm DATA CS_STAT_INFO CA RMS: 1.133 ppm Count: 87 Average Difference: -0.039 +/- 1.139 ppm DATA CS_STAT_INFO CB RMS: 0.962 ppm Count: 84 Average Difference: -0.182 +/- 0.950 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 82 Average Difference: -0.097 +/- 0.530 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.433 4.433 4.297 0.136 RESID 3 (M): C 176.329 176.329 175.579 0.750 RESID 3 (M): CA 55.845 55.845 55.450 0.395 RESID 3 (M): CB 32.364 32.364 32.454 -0.090 RESID 4 (S): N 116.189 116.189 112.520 3.669 RESID 4 (S): HA 4.405 4.405 3.751 0.654 RESID 4 (S): C 174.319 174.319 173.436 0.883 RESID 4 (S): CA 58.848 58.848 59.018 -0.170 RESID 4 (S): CB 63.741 63.741 63.788 -0.048 RESID 4 (S): H 8.371 8.371 7.105 1.266 RESID 5 (D): N 121.631 121.631 119.315 2.316 RESID 5 (D): HA 4.631 4.631 4.566 0.065 RESID 5 (D): C 176.127 176.127 175.160 0.967 RESID 5 (D): CA 54.410 54.410 53.730 0.680 RESID 5 (D): CB 41.073 41.073 40.395 0.678 RESID 5 (D): H 8.350 8.350 8.526 -0.176 RESID 6 (L): N 122.230 122.230 119.718 2.512 RESID 6 (L): HA 4.325 4.325 3.983 0.342 RESID 6 (L): C 177.530 177.530 174.832 2.698 RESID 6 (L): CA 55.216 55.216 56.390 -1.174 RESID 6 (L): CB 41.936 41.936 41.204 0.732 RESID 6 (L): H 8.136 8.136 7.624 0.512 RESID 7 (S): N 117.472 117.472 114.376 3.096 RESID 7 (S): HA 4.394 4.394 4.779 -0.385 RESID 7 (S): C 174.615 174.615 174.260 0.355 RESID 7 (S): CA 58.950 58.950 57.655 1.295 RESID 7 (S): CB 63.710 63.710 65.228 -1.518 RESID 7 (S): H 8.407 8.407 8.226 0.181 RESID 8 (T): N 113.875 113.875 116.766 -2.891 RESID 8 (T): HA 4.566 4.566 3.929 0.637 RESID 8 (T): C 173.995 173.995 173.487 0.508 RESID 8 (T): CA 61.772 61.772 65.033 -3.261 RESID 8 (T): CB 69.595 69.595 68.588 1.007 RESID 8 (T): H 7.920 7.920 8.770 -0.850 RESID 9 (A): N 126.484 126.484 123.526 2.958 RESID 9 (A): HA 4.537 4.537 4.256 0.281 RESID 9 (A): C 174.855 174.855 174.174 0.681 RESID 9 (A): CA 50.848 50.848 51.042 -0.194 RESID 9 (A): CB 18.062 18.062 18.968 -0.906 RESID 9 (A): H 8.177 8.177 8.322 -0.145 RESID 10 (P): HA 4.538 4.538 4.300 0.238 RESID 10 (P): C 176.362 176.362 175.895 0.467 RESID 10 (P): CA 62.879 62.879 63.631 -0.752 RESID 10 (P): CB 31.840 31.840 31.430 0.410 RESID 11 (T): N 110.399 110.399 119.694 -9.295 RESID 11 (T): HA 4.399 4.399 4.519 -0.120 RESID 11 (T): C 175.097 175.097 176.146 -1.049 RESID 11 (T): CA 60.273 60.273 60.626 -0.353 RESID 11 (T): CB 71.369 71.369 70.856 0.513 RESID 11 (T): H 7.945 7.945 7.883 0.062 RESID 12 (L): N 122.488 122.488 123.494 -1.006 RESID 12 (L): HA 3.922 3.922 3.914 0.008 RESID 12 (L): C 178.399 178.399 178.023 0.376 RESID 12 (L): CA 58.947 58.947 59.752 -0.805 RESID 12 (L): CB 42.006 42.006 41.483 0.523 RESID 12 (L): H 8.802 8.802 8.829 -0.027 RESID 13 (D): N 115.249 115.249 117.142 -1.893 RESID 13 (D): HA 4.406 4.406 4.481 -0.075 RESID 13 (D): C 178.443 178.443 179.140 -0.697 RESID 13 (D): CA 57.507 57.507 57.465 0.042 RESID 13 (D): CB 40.704 40.704 39.766 0.938 RESID 13 (D): H 8.316 8.316 8.784 -0.468 RESID 14 (S): N 115.362 115.362 116.871 -1.509 RESID 14 (S): HA 4.327 4.327 4.327 0.000 RESID 14 (S): C 177.578 177.578 176.866 0.712 RESID 14 (S): CA 61.326 61.326 61.289 0.037 RESID 14 (S): CB 62.795 62.795 62.899 -0.104 RESID 14 (S): H 7.997 7.997 7.962 0.035 RESID 15 (L): N 125.243 125.243 122.904 2.339 RESID 15 (L): HA 4.354 4.354 4.352 0.002 RESID 15 (L): C 178.061 178.061 178.749 -0.688 RESID 15 (L): CA 57.951 57.951 57.722 0.229 RESID 15 (L): CB 42.171 42.171 41.486 0.685 RESID 15 (L): H 8.351 8.351 8.588 -0.237 RESID 16 (R): N 119.501 119.501 120.119 -0.618 RESID 16 (R): HA 3.894 3.894 3.977 -0.083 RESID 16 (R): C 177.873 177.873 178.528 -0.655 RESID 16 (R): CA 61.062 61.062 59.427 1.635 RESID 16 (R): CB 30.629 30.629 29.923 0.706 RESID 16 (R): H 8.492 8.492 8.388 0.104 RESID 17 (V): N 116.369 116.369 115.882 0.487 RESID 17 (V): HA 3.625 3.625 3.805 -0.180 RESID 17 (V): C 177.909 177.909 177.587 0.322 RESID 17 (V): CA 66.311 66.311 65.290 1.020 RESID 17 (V): CB 32.004 32.004 30.721 1.282 RESID 17 (V): H 7.669 7.669 7.830 -0.161 RESID 18 (W): N 120.931 120.931 121.931 -1.000 RESID 18 (W): HA 4.105 4.105 4.259 -0.154 RESID 18 (W): C 179.322 179.322 177.402 1.920 RESID 18 (W): CA 62.090 62.090 59.974 2.115 RESID 18 (W): CB 29.281 29.281 28.673 0.608 RESID 18 (W): H 7.897 7.897 8.109 -0.212 RESID 19 (L): N 119.716 119.716 120.940 -1.224 RESID 19 (L): HA 3.792 3.792 2.295 1.497 RESID 19 (L): C 178.608 178.608 178.790 -0.182 RESID 19 (L): CA 58.306 58.306 57.630 0.676 RESID 19 (L): CB 43.542 43.542 41.365 2.177 RESID 19 (L): H 9.081 9.081 7.530 1.551 RESID 20 (V): N 120.030 120.030 119.208 0.822 RESID 20 (V): HA 3.255 3.255 3.515 -0.260 RESID 20 (V): C 177.019 177.019 177.287 -0.268 RESID 20 (V): CA 67.717 67.717 66.015 1.702 RESID 20 (V): CB 31.267 31.267 31.218 0.049 RESID 20 (V): H 8.352 8.352 7.535 0.817 RESID 21 (D): N 118.576 118.576 120.209 -1.633 RESID 21 (D): HA 4.194 4.194 4.272 -0.078 RESID 21 (D): C 179.001 179.001 177.847 1.154 RESID 21 (D): CA 57.423 57.423 57.256 0.167 RESID 21 (D): CB 40.153 40.153 40.063 0.090 RESID 21 (D): H 7.483 7.483 8.447 -0.964 RESID 22 (C): N 121.824 121.824 118.925 2.899 RESID 22 (C): HA 3.764 3.764 3.951 -0.187 RESID 22 (C): C 178.089 178.089 176.934 1.155 RESID 22 (C): CA 61.882 61.882 63.187 -1.305 RESID 22 (C): CB 26.883 26.883 26.693 0.190 RESID 22 (C): H 8.203 8.203 8.117 0.086 RESID 23 (V): N 120.075 120.075 120.747 -0.672 RESID 23 (V): HA 3.355 3.355 3.613 -0.258 RESID 23 (V): C 177.280 177.280 177.477 -0.197 RESID 23 (V): CA 67.315 67.315 67.167 0.148 RESID 23 (V): CB 31.574 31.574 31.402 0.172 RESID 23 (V): H 8.716 8.716 7.725 0.991 RESID 24 (A): N 121.336 121.336 122.181 -0.845 RESID 24 (A): HA 3.617 3.617 3.828 -0.211 RESID 24 (A): C 180.241 180.241 179.457 0.784 RESID 24 (A): CA 56.165 56.165 55.382 0.783 RESID 24 (A): CB 17.269 17.269 17.971 -0.702 RESID 24 (A): H 8.720 8.720 8.159 0.561 RESID 25 (G): N 127.230 127.230 106.254 20.976 RESID 25 (G): C 176.751 176.751 175.946 0.805 RESID 25 (G): CA 46.725 46.725 46.689 0.036 RESID 25 (G): H 7.999 7.999 7.900 0.099 RESID 26 (H): N 118.391 118.391 118.892 -0.501 RESID 26 (H): HA 4.320 4.320 4.340 -0.020 RESID 26 (H): C 176.194 176.194 177.358 -1.164 RESID 26 (H): CA 59.195 59.195 58.556 0.639 RESID 26 (H): CB 29.148 29.148 29.755 -0.607 RESID 26 (H): H 7.777 7.777 7.682 0.095 RESID 27 (L): N 115.175 115.175 117.020 -1.845 RESID 27 (L): HA 4.050 4.050 4.267 -0.217 RESID 27 (L): C 176.896 176.896 178.365 -1.469 RESID 27 (L): CA 54.956 54.956 55.966 -1.010 RESID 27 (L): CB 42.363 42.363 42.817 -0.454 RESID 27 (L): H 7.955 7.955 8.323 -0.368 RESID 28 (G): N 109.489 109.489 106.280 3.209 RESID 28 (G): C 174.510 174.510 174.792 -0.282 RESID 28 (G): CA 46.760 46.760 45.423 1.337 RESID 28 (G): H 7.768 7.768 8.316 -0.548 RESID 29 (L): N 118.747 118.747 120.213 -1.466 RESID 29 (L): HA 4.595 4.595 4.297 0.298 RESID 29 (L): C 175.604 175.604 176.501 -0.897 RESID 29 (L): CA 52.510 52.510 54.649 -2.139 RESID 29 (L): CB 45.600 45.600 42.434 3.166 RESID 29 (L): H 7.883 7.883 7.505 0.378 RESID 30 (D): N 119.300 119.300 119.476 -0.176 RESID 30 (D): HA 4.483 4.483 4.666 -0.183 RESID 30 (D): C 178.020 178.020 177.055 0.965 RESID 30 (D): CA 53.754 53.754 54.171 -0.417 RESID 30 (D): CB 41.508 41.508 41.867 -0.359 RESID 30 (D): H 8.339 8.339 8.473 -0.134 RESID 31 (A): N 107.440 107.440 128.944 -21.504 RESID 31 (A): HA 3.628 3.628 3.968 -0.340 RESID 31 (A): C 178.446 178.446 178.846 -0.400 RESID 31 (A): CA 55.454 55.454 55.040 0.414 RESID 31 (A): CB 18.717 18.717 18.791 -0.074 RESID 31 (A): H 9.073 9.073 8.691 0.382 RESID 32 (A): N 117.027 117.027 119.771 -2.744 RESID 32 (A): HA 4.124 4.124 4.226 -0.102 RESID 32 (A): C 178.812 178.812 177.903 0.909 RESID 32 (A): CA 53.841 53.841 54.308 -0.467 RESID 32 (A): CB 18.597 18.597 18.270 0.327 RESID 32 (A): H 8.371 8.371 8.499 -0.128 RESID 33 (T): N 107.351 107.351 109.336 -1.985 RESID 33 (T): HA 4.314 4.314 4.656 -0.342 RESID 33 (T): C 174.256 174.256 174.203 0.053 RESID 33 (T): CA 61.934 61.934 61.014 0.920 RESID 33 (T): CB 69.812 69.812 69.883 -0.071 RESID 33 (T): H 7.870 7.870 7.567 0.303 RESID 34 (I): N 122.110 122.110 122.662 -0.552 RESID 34 (I): HA 3.641 3.641 4.064 -0.423 RESID 34 (I): C 174.236 174.236 175.284 -1.048 RESID 34 (I): CA 60.686 60.686 61.990 -1.304 RESID 34 (I): CB 36.987 36.987 38.670 -1.683 RESID 34 (I): H 7.006 7.006 7.656 -0.650 RESID 35 (A): N 107.070 107.070 115.908 -8.838 RESID 35 (A): HA 4.763 4.763 4.353 0.410 RESID 35 (A): C 179.475 179.475 178.957 0.518 RESID 35 (A): CA 50.806 50.806 52.727 -1.921 RESID 35 (A): CB 20.294 20.294 18.700 1.594 RESID 35 (A): H 8.445 8.445 8.210 0.235 RESID 36 (T): N 112.131 112.131 114.027 -1.896 RESID 36 (T): HA 4.124 4.124 3.807 0.317 RESID 36 (T): C 173.072 173.072 175.499 -2.427 RESID 36 (T): CA 64.129 64.129 65.790 -1.661 RESID 36 (T): CB 67.363 67.363 68.633 -1.270 RESID 36 (T): H 9.005 9.005 8.400 0.605 RESID 37 (D): N 116.976 116.976 118.902 -1.926 RESID 37 (D): HA 4.752 4.752 4.689 0.063 RESID 37 (D): C 175.440 175.440 175.805 -0.365 RESID 37 (D): CA 52.265 52.265 54.153 -1.888 RESID 37 (D): CB 40.676 40.676 41.323 -0.647 RESID 37 (D): H 8.599 8.599 8.509 0.090 RESID 38 (L): N 120.576 120.576 121.147 -0.571 RESID 38 (L): HA 4.966 4.966 4.757 0.209 RESID 38 (L): C 174.342 174.342 175.071 -0.729 RESID 38 (L): CA 51.765 51.765 52.047 -0.282 RESID 38 (L): CB 43.470 43.470 42.994 0.476 RESID 38 (L): H 6.888 6.888 7.813 -0.925 RESID 39 (P): HA 4.326 4.326 4.560 -0.234 RESID 39 (P): C 179.463 179.463 178.208 1.255 RESID 39 (P): CA 62.686 62.686 61.983 0.704 RESID 39 (P): CB 32.013 32.013 32.315 -0.302 RESID 40 (L): N 124.956 124.956 116.025 8.931 RESID 40 (L): HA 4.293 4.293 3.842 0.451 RESID 40 (L): C 179.437 179.437 178.298 1.139 RESID 40 (L): CA 57.933 57.933 57.719 0.214 RESID 40 (L): CB 42.555 42.555 40.602 1.952 RESID 40 (L): H 9.138 9.138 7.947 1.191 RESID 41 (T): N 110.392 110.392 116.725 -6.333 RESID 41 (T): HA 4.291 4.291 3.920 0.371 RESID 41 (T): C 178.361 178.361 176.530 1.831 RESID 41 (T): CA 64.361 64.361 66.618 -2.256 RESID 41 (T): CB 68.141 68.141 68.199 -0.058 RESID 41 (T): H 8.111 8.111 8.303 -0.192 RESID 42 (S): N 119.740 119.740 117.815 1.925 RESID 42 (S): HA 4.271 4.271 4.036 0.235 RESID 42 (S): C 174.329 174.329 176.346 -2.017 RESID 42 (S): CA 61.374 61.374 61.174 0.200 RESID 42 (S): CB 62.709 62.709 62.864 -0.155 RESID 42 (S): H 8.185 8.185 7.662 0.523 RESID 43 (Y): N 118.040 118.040 119.109 -1.069 RESID 43 (Y): HA 4.684 4.684 4.331 0.353 RESID 43 (Y): C 175.130 175.130 176.680 -1.550 RESID 43 (Y): CA 57.491 57.491 57.433 0.058 RESID 43 (Y): CB 39.154 39.154 37.991 1.163 RESID 43 (Y): H 7.306 7.306 7.219 0.087 RESID 44 (G): N 128.440 128.440 107.714 20.726 RESID 44 (G): C 174.473 174.473 174.442 0.031 RESID 44 (G): CA 44.749 44.749 45.718 -0.969 RESID 44 (G): H 7.581 7.581 8.317 -0.736 RESID 45 (L): N 119.632 119.632 117.491 2.141 RESID 45 (L): HA 4.062 4.062 4.280 -0.218 RESID 45 (L): C 174.242 174.242 176.590 -2.348 RESID 45 (L): CA 56.991 56.991 54.976 2.015 RESID 45 (L): CB 42.355 42.355 42.354 0.001 RESID 45 (L): H 7.186 7.186 7.380 -0.194 RESID 46 (D): N 125.972 125.972 123.153 2.819 RESID 46 (D): HA 4.948 4.948 4.675 0.273 RESID 46 (D): C 176.681 176.681 177.252 -0.571 RESID 46 (D): CA 52.602 52.602 53.867 -1.265 RESID 46 (D): CB 42.627 42.627 42.020 0.607 RESID 46 (D): H 7.639 7.639 8.362 -0.723 RESID 47 (S): N 114.070 114.070 115.406 -1.336 RESID 47 (S): HA 4.258 4.258 4.456 -0.198 RESID 47 (S): C 175.752 175.752 176.424 -0.672 RESID 47 (S): CA 62.092 62.092 61.512 0.580 RESID 47 (S): CB 62.795 62.795 63.398 -0.603 RESID 47 (S): H 8.689 8.689 8.627 0.062 RESID 48 (V): N 122.568 122.568 120.706 1.862 RESID 48 (V): HA 3.718 3.718 3.811 -0.093 RESID 48 (V): C 179.567 179.567 177.333 2.234 RESID 48 (V): CA 66.184 66.184 65.301 0.883 RESID 48 (V): CB 31.441 31.441 31.606 -0.165 RESID 48 (V): H 7.601 7.601 8.162 -0.561 RESID 49 (Y): N 120.689 120.689 120.028 0.661 RESID 49 (Y): HA 4.449 4.449 4.077 0.372 RESID 49 (Y): C 178.575 178.575 177.142 1.433 RESID 49 (Y): CA 60.553 60.553 62.122 -1.569 RESID 49 (Y): CB 38.878 38.878 37.811 1.067 RESID 49 (Y): H 8.656 8.656 7.471 1.185 RESID 50 (A): N 120.368 120.368 121.539 -1.171 RESID 50 (A): HA 3.755 3.755 3.936 -0.181 RESID 50 (A): C 178.950 178.950 179.891 -0.941 RESID 50 (A): CA 55.923 55.923 54.803 1.120 RESID 50 (A): CB 18.301 18.301 17.766 0.535 RESID 50 (A): H 8.610 8.610 7.985 0.625 RESID 51 (L): N 117.217 117.217 119.626 -2.409 RESID 51 (L): HA 4.087 4.087 3.915 0.172 RESID 51 (L): C 179.836 179.836 178.949 0.887 RESID 51 (L): CA 57.982 57.982 57.809 0.173 RESID 51 (L): CB 41.649 41.649 40.607 1.042 RESID 51 (L): H 7.777 7.777 7.582 0.195 RESID 52 (S): N 116.010 116.010 113.729 2.281 RESID 52 (S): HA 4.322 4.322 4.080 0.242 RESID 52 (S): C 177.047 177.047 176.976 0.071 RESID 52 (S): CA 61.819 61.819 61.504 0.315 RESID 52 (S): CB 62.775 62.775 63.061 -0.286 RESID 52 (S): H 7.698 7.698 7.471 0.227 RESID 53 (I): N 122.233 122.233 121.661 0.572 RESID 53 (I): HA 3.568 3.568 3.534 0.034 RESID 53 (I): C 177.401 177.401 177.493 -0.092 RESID 53 (I): CA 64.772 64.772 64.407 0.365 RESID 53 (I): CB 37.757 37.757 36.541 1.216 RESID 53 (I): H 8.123 8.123 8.658 -0.535 RESID 54 (A): N 121.615 121.615 121.865 -0.250 RESID 54 (A): HA 3.903 3.903 3.897 0.006 RESID 54 (A): C 178.862 178.862 179.440 -0.578 RESID 54 (A): CA 55.935 55.935 55.246 0.689 RESID 54 (A): CB 17.757 17.757 17.746 0.011 RESID 54 (A): H 8.237 8.237 8.472 -0.235 RESID 55 (A): N 118.798 118.798 120.855 -2.057 RESID 55 (A): HA 4.294 4.294 3.912 0.382 RESID 55 (A): C 180.737 180.737 179.721 1.016 RESID 55 (A): CA 54.997 54.997 54.846 0.151 RESID 55 (A): CB 18.034 18.034 18.273 -0.239 RESID 55 (A): H 7.852 7.852 7.620 0.232 RESID 56 (E): N 119.441 119.441 119.251 0.190 RESID 56 (E): HA 4.307 4.307 3.995 0.312 RESID 56 (E): C 180.105 180.105 179.454 0.651 RESID 56 (E): CA 59.537 59.537 59.087 0.450 RESID 56 (E): CB 29.437 29.437 29.438 -0.001 RESID 56 (E): H 7.884 7.884 8.042 -0.158 RESID 57 (L): N 121.936 121.936 119.349 2.587 RESID 57 (L): HA 3.921 3.921 4.450 -0.529 RESID 57 (L): C 178.628 178.628 179.359 -0.731 RESID 57 (L): CA 58.266 58.266 58.997 -0.731 RESID 57 (L): CB 42.326 42.326 42.164 0.162 RESID 57 (L): H 8.620 8.620 8.626 -0.006 RESID 58 (E): N 119.453 119.453 117.748 1.705 RESID 58 (E): HA 4.021 4.021 3.963 0.058 RESID 58 (E): C 179.471 179.471 179.068 0.403 RESID 58 (E): CA 59.998 59.998 59.098 0.900 RESID 58 (E): CB 29.703 29.703 29.012 0.691 RESID 58 (E): H 8.481 8.481 8.121 0.360 RESID 59 (D): N 117.533 117.533 120.212 -2.679 RESID 59 (D): HA 4.475 4.475 4.352 0.123 RESID 59 (D): C 177.832 177.832 178.658 -0.826 RESID 59 (D): CA 56.730 56.730 56.548 0.182 RESID 59 (D): CB 41.579 41.579 40.754 0.825 RESID 59 (D): H 7.768 7.768 8.250 -0.482 RESID 60 (H): N 116.220 116.220 118.252 -2.032 RESID 60 (H): HA 4.407 4.407 4.390 0.017 RESID 60 (H): C 175.797 175.797 176.241 -0.444 RESID 60 (H): CA 58.155 58.155 59.039 -0.884 RESID 60 (H): CB 29.910 29.910 30.101 -0.191 RESID 60 (H): H 8.276 8.276 7.756 0.520 RESID 61 (L): N 115.186 115.186 116.744 -1.558 RESID 61 (L): HA 4.182 4.182 4.376 -0.194 RESID 61 (L): C 175.794 175.794 175.909 -0.115 RESID 61 (L): CA 54.363 54.363 53.701 0.662 RESID 61 (L): CB 43.226 43.226 40.150 3.076 RESID 61 (L): H 8.210 8.210 7.279 0.931 RESID 62 (D): N 119.028 119.028 118.983 0.045 RESID 62 (D): HA 4.429 4.429 4.305 0.124 RESID 62 (D): C 174.610 174.610 175.192 -0.582 RESID 62 (D): CA 54.914 54.914 55.671 -0.757 RESID 62 (D): CB 39.379 39.379 39.407 -0.028 RESID 62 (D): H 8.019 8.019 7.673 0.346 RESID 63 (V): N 110.967 110.967 112.534 -1.567 RESID 63 (V): HA 4.526 4.526 4.486 0.040 RESID 63 (V): C 174.227 174.227 173.682 0.545 RESID 63 (V): CA 59.196 59.196 59.044 0.152 RESID 63 (V): CB 35.518 35.518 35.555 -0.037 RESID 63 (V): H 7.394 7.394 7.689 -0.295 RESID 64 (S): N 116.252 116.252 116.339 -0.087 RESID 64 (S): HA 4.648 4.648 4.892 -0.244 RESID 64 (S): C 174.091 174.091 174.253 -0.162 RESID 64 (S): CA 57.416 57.416 57.227 0.189 RESID 64 (S): CB 63.835 63.835 63.832 0.003 RESID 64 (S): H 8.214 8.214 8.131 0.083 RESID 65 (L): N 125.917 125.917 126.137 -0.220 RESID 65 (L): HA 4.548 4.548 4.957 -0.409 RESID 65 (L): C 175.819 175.819 176.372 -0.553 RESID 65 (L): CA 53.530 53.530 53.547 -0.017 RESID 65 (L): CB 44.310 44.310 43.496 0.814 RESID 65 (L): H 9.101 9.101 8.289 0.812 RESID 66 (D): N 124.439 124.439 119.485 4.954 RESID 66 (D): HA 4.812 4.812 5.071 -0.259 RESID 66 (D): C 175.761 175.761 175.911 -0.150 RESID 66 (D): CA 51.788 51.788 51.839 -0.051 RESID 66 (D): CB 42.170 42.170 43.247 -1.077 RESID 66 (D): H 8.514 8.514 8.380 0.134 RESID 67 (P): HA 4.215 4.215 4.346 -0.131 RESID 67 (P): C 177.725 177.725 178.194 -0.469 RESID 67 (P): CA 64.891 64.891 65.630 -0.739 RESID 67 (P): CB 32.124 32.124 31.951 0.173 RESID 68 (T): N 110.689 110.689 109.183 1.506 RESID 68 (T): HA 4.340 4.340 4.281 0.059 RESID 68 (T): C 175.675 175.675 176.049 -0.374 RESID 68 (T): CA 64.362 64.362 64.683 -0.321 RESID 68 (T): CB 69.016 69.016 68.774 0.242 RESID 68 (T): H 8.459 8.459 8.224 0.235 RESID 69 (L): N 122.728 122.728 121.449 1.279 RESID 69 (L): HA 4.211 4.211 4.260 -0.049 RESID 69 (L): C 178.891 178.891 178.713 0.178 RESID 69 (L): CA 58.293 58.293 56.749 1.544 RESID 69 (L): CB 42.727 42.727 42.049 0.678 RESID 69 (L): H 7.808 7.808 7.508 0.300 RESID 70 (I): N 115.781 115.781 119.401 -3.620 RESID 70 (I): HA 3.728 3.728 3.522 0.206 RESID 70 (I): C 175.998 175.998 176.800 -0.802 RESID 70 (I): CA 63.215 63.215 65.518 -2.303 RESID 70 (I): CB 37.580 37.580 37.756 -0.176 RESID 70 (I): H 7.651 7.651 7.699 -0.048 RESID 71 (W): N 118.548 118.548 114.676 3.872 RESID 71 (W): HA 4.501 4.501 4.447 0.054 RESID 71 (W): C 177.869 177.869 176.927 0.942 RESID 71 (W): CA 57.874 57.874 57.296 0.578 RESID 71 (W): CB 29.419 29.419 29.347 0.072 RESID 71 (W): H 7.207 7.207 7.356 -0.149 RESID 72 (D): N 116.858 116.858 117.620 -0.762 RESID 72 (D): HA 4.465 4.465 4.723 -0.258 RESID 72 (D): C 176.148 176.148 176.907 -0.759 RESID 72 (D): CA 55.103 55.103 55.805 -0.702 RESID 72 (D): CB 40.701 40.701 41.418 -0.717 RESID 72 (D): H 8.070 8.070 8.058 0.012 RESID 73 (H): N 116.676 116.676 116.687 -0.011 RESID 73 (H): HA 4.967 4.967 5.109 -0.142 RESID 73 (H): C 171.662 171.662 173.915 -2.253 RESID 73 (H): CA 53.085 53.085 51.998 1.087 RESID 73 (H): CB 28.462 28.462 29.077 -0.615 RESID 73 (H): H 7.550 7.550 7.789 -0.239 RESID 74 (P): HA 4.744 4.744 4.410 0.334 RESID 74 (P): C 176.973 176.973 176.878 0.095 RESID 74 (P): CA 65.121 65.121 63.807 1.314 RESID 74 (P): CB 31.743 31.743 32.578 -0.834 RESID 75 (T): N 109.710 109.710 107.890 1.820 RESID 75 (T): HA 4.799 4.799 4.749 0.050 RESID 75 (T): C 174.104 174.104 174.937 -0.833 RESID 75 (T): CA 58.430 58.430 59.007 -0.577 RESID 75 (T): CB 71.148 71.148 72.207 -1.059 RESID 75 (T): H 7.495 7.495 7.287 0.208 RESID 76 (I): N 123.173 123.173 122.027 1.146 RESID 76 (I): HA 3.722 3.722 3.715 0.007 RESID 76 (I): C 179.258 179.258 177.400 1.858 RESID 76 (I): CA 65.894 65.894 65.772 0.122 RESID 76 (I): CB 37.014 37.014 37.765 -0.751 RESID 76 (I): H 9.386 9.386 8.148 1.238 RESID 77 (D): N 123.849 123.849 120.174 3.675 RESID 77 (D): HA 4.338 4.338 4.216 0.122 RESID 77 (D): C 178.211 178.211 177.654 0.557 RESID 77 (D): CA 58.388 58.388 57.752 0.636 RESID 77 (D): CB 40.090 40.090 40.448 -0.358 RESID 77 (D): H 9.561 9.561 8.118 1.443 RESID 78 (A): N 123.718 123.718 121.864 1.854 RESID 78 (A): HA 4.183 4.183 3.979 0.204 RESID 78 (A): C 180.705 180.705 179.504 1.201 RESID 78 (A): CA 54.837 54.837 54.911 -0.074 RESID 78 (A): CB 18.918 18.918 18.617 0.300 RESID 78 (A): H 8.441 8.441 7.397 1.044 RESID 79 (L): N 121.699 121.699 119.959 1.740 RESID 79 (L): HA 3.955 3.955 4.059 -0.104 RESID 79 (L): C 178.243 178.243 179.026 -0.783 RESID 79 (L): CA 58.153 58.153 57.522 0.631 RESID 79 (L): CB 41.845 41.845 40.925 0.920 RESID 79 (L): H 8.961 8.961 8.086 0.875 RESID 80 (S): N 113.533 113.533 115.230 -1.697 RESID 80 (S): HA 4.477 4.477 4.254 0.223 RESID 80 (S): C 175.479 175.479 176.899 -1.420 RESID 80 (S): CA 58.342 58.342 62.638 -4.296 RESID 80 (S): CB 62.825 62.825 62.781 0.044 RESID 80 (S): H 8.573 8.573 9.000 -0.427 RESID 81 (T): N 117.244 117.244 118.818 -1.574 RESID 81 (T): HA 4.202 4.202 3.948 0.254 RESID 81 (T): C 176.420 176.420 176.335 0.085 RESID 81 (T): CA 68.943 68.943 66.821 2.122 RESID 81 (T): CB 66.779 66.779 68.401 -1.622 RESID 81 (T): H 7.717 7.717 7.930 -0.213 RESID 82 (A): N 123.805 123.805 123.923 -0.118 RESID 82 (A): HA 4.046 4.046 4.042 0.004 RESID 82 (A): C 180.264 180.264 179.050 1.214 RESID 82 (A): CA 54.738 54.738 55.110 -0.372 RESID 82 (A): CB 17.419 17.419 18.388 -0.969 RESID 82 (A): H 7.807 7.807 7.759 0.048 RESID 83 (L): N 118.447 118.447 120.110 -1.663 RESID 83 (L): HA 3.924 3.924 4.069 -0.145 RESID 83 (L): C 178.602 178.602 179.454 -0.852 RESID 83 (L): CA 57.688 57.688 57.595 0.093 RESID 83 (L): CB 42.501 42.501 42.287 0.214 RESID 83 (L): H 8.296 8.296 8.126 0.170 RESID 84 (V): N 117.009 117.009 118.995 -1.986 RESID 84 (V): HA 3.605 3.605 3.698 -0.093 RESID 84 (V): C 177.903 177.903 177.692 0.211 RESID 84 (V): CA 66.418 66.418 65.344 1.074 RESID 84 (V): CB 31.357 31.357 31.241 0.116 RESID 84 (V): H 7.891 7.891 8.542 -0.651 RESID 85 (A): N 120.913 120.913 122.182 -1.269 RESID 85 (A): HA 4.170 4.170 4.057 0.113 RESID 85 (A): C 179.937 179.937 179.905 0.032 RESID 85 (A): CA 54.618 54.618 55.236 -0.618 RESID 85 (A): CB 18.111 18.111 18.276 -0.165 RESID 85 (A): H 7.479 7.479 7.783 -0.304 RESID 86 (E): N 116.850 116.850 116.853 -0.003 RESID 86 (E): HA 4.182 4.182 4.043 0.139 RESID 86 (E): C 178.085 178.085 177.357 0.728 RESID 86 (E): CA 57.388 57.388 58.396 -1.008 RESID 86 (E): CB 29.520 29.520 29.195 0.325 RESID 86 (E): H 7.705 7.705 7.879 -0.174 RESID 87 (L): N 119.107 119.107 117.160 1.947 RESID 87 (L): HA 4.188 4.188 4.371 -0.183 RESID 87 (L): C 177.554 177.554 177.813 -0.259 RESID 87 (L): CA 56.027 56.027 55.821 0.206 RESID 87 (L): CB 42.003 42.003 42.810 -0.807 RESID 87 (L): H 7.832 7.832 7.747 0.085 RESID 88 (R): N 119.046 119.046 118.345 0.701 RESID 88 (R): HA 4.336 4.336 4.479 -0.143 RESID 88 (R): C 176.360 176.360 176.009 0.351 RESID 88 (R): CA 56.529 56.529 55.688 0.841 RESID 88 (R): CB 30.599 30.599 31.131 -0.532 RESID 88 (R): H 7.922 7.922 7.767 0.155 RESID 89 (S): N 116.398 116.398 113.379 3.019 RESID 89 (S): HA 4.441 4.441 4.622 -0.181 RESID 89 (S): C 173.377 173.377 172.010 1.367 RESID 89 (S): CA 58.396 58.396 58.043 0.353 RESID 89 (S): CB 64.055 64.055 65.032 -0.977 RESID 89 (S): H 8.051 8.051 7.772 0.279 N HA C CA CB H RESID 4 (S): 3.669 0.654 0.883 -0.170 -0.048 1.266 RESID 5 (D): 2.316 0.065 0.967 0.680 0.678 -0.176 RESID 6 (L): 2.512 0.342 2.698 -1.174 0.732 0.512 RESID 7 (S): 3.096 -0.385 0.355 1.295 -1.518 0.181 RESID 8 (T): -2.891 0.637 0.508 -3.261 1.007 -0.850 RESID 9 (A): 2.958 0.281 0.681 -0.194 -0.906 -0.145 RESID 10 (P): ----- 0.238 0.467 -0.752 0.410 ----- RESID 11 (T): -9.295 -0.120 -1.049 -0.353 0.513 0.062 RESID 12 (L): -1.006 0.008 0.376 -0.805 0.523 -0.027 RESID 13 (D): -1.893 -0.075 -0.697 0.042 0.938 -0.468 RESID 14 (S): -1.509 0.000 0.712 0.037 -0.104 0.035 RESID 15 (L): 2.339 0.002 -0.688 0.229 0.685 -0.237 RESID 16 (R): -0.618 -0.083 -0.655 1.635 0.706 0.104 RESID 17 (V): 0.487 -0.180 0.322 1.020 1.282 -0.161 RESID 18 (W): -1.000 -0.154 1.920 2.115 0.608 -0.212 RESID 19 (L): -1.224 1.497 -0.182 0.676 2.177 1.551 RESID 20 (V): 0.822 -0.260 -0.268 1.702 0.049 0.817 RESID 21 (D): -1.633 -0.078 1.154 0.167 0.090 -0.964 RESID 22 (C): 2.899 -0.187 1.155 -1.305 0.190 0.086 RESID 23 (V): -0.672 -0.258 -0.197 0.148 0.172 0.991 RESID 24 (A): -0.845 -0.211 0.784 0.783 -0.702 0.561 RESID 25 (G): 20.976 ----- 0.805 0.036 ----- 0.099 RESID 26 (H): -0.501 -0.020 -1.164 0.639 -0.607 0.095 RESID 27 (L): -1.845 -0.217 -1.469 -1.010 -0.454 -0.368 RESID 28 (G): 3.209 ----- -0.282 1.337 ----- -0.548 RESID 29 (L): -1.466 0.298 -0.897 -2.139 3.166 0.378 RESID 30 (D): -0.176 -0.183 0.965 -0.417 -0.359 -0.134 RESID 31 (A): -21.504 -0.340 -0.400 0.414 -0.074 0.382 RESID 32 (A): -2.744 -0.102 0.909 -0.467 0.327 -0.128 RESID 33 (T): -1.985 -0.342 0.053 0.920 -0.071 0.303 RESID 34 (I): -0.552 -0.423 -1.048 -1.304 -1.683 -0.650 RESID 35 (A): -8.838 0.410 0.518 -1.921 1.594 0.235 RESID 36 (T): -1.896 0.317 -2.427 -1.661 -1.270 0.605 RESID 37 (D): -1.926 0.063 -0.365 -1.888 -0.647 0.090 RESID 38 (L): -0.571 0.209 -0.729 -0.282 0.476 -0.925 RESID 39 (P): ----- -0.234 1.255 0.704 -0.302 ----- RESID 40 (L): 8.931 0.451 1.139 0.214 1.952 1.191 RESID 41 (T): -6.333 0.371 1.831 -2.256 -0.058 -0.192 RESID 42 (S): 1.925 0.235 -2.017 0.200 -0.155 0.523 RESID 43 (Y): -1.069 0.353 -1.550 0.058 1.163 0.087 RESID 44 (G): 20.726 ----- 0.031 -0.969 ----- -0.736 RESID 45 (L): 2.141 -0.218 -2.348 2.015 0.001 -0.194 RESID 46 (D): 2.819 0.273 -0.571 -1.265 0.607 -0.723 RESID 47 (S): -1.336 -0.198 -0.672 0.580 -0.603 0.062 RESID 48 (V): 1.862 -0.093 2.234 0.883 -0.165 -0.561 RESID 49 (Y): 0.661 0.372 1.433 -1.569 1.067 1.185 RESID 50 (A): -1.171 -0.181 -0.941 1.120 0.535 0.625 RESID 51 (L): -2.409 0.172 0.887 0.173 1.042 0.195 RESID 52 (S): 2.281 0.242 0.071 0.315 -0.286 0.227 RESID 53 (I): 0.572 0.034 -0.092 0.365 1.216 -0.535 RESID 54 (A): -0.250 0.006 -0.578 0.689 0.011 -0.235 RESID 55 (A): -2.057 0.382 1.016 0.151 -0.239 0.232 RESID 56 (E): 0.190 0.312 0.651 0.450 -0.001 -0.158 RESID 57 (L): 2.587 -0.529 -0.731 -0.731 0.162 -0.006 RESID 58 (E): 1.705 0.058 0.403 0.900 0.691 0.360 RESID 59 (D): -2.679 0.123 -0.826 0.182 0.825 -0.482 RESID 60 (H): -2.032 0.017 -0.444 -0.884 -0.191 0.520 RESID 61 (L): -1.558 -0.194 -0.115 0.662 3.076 0.931 RESID 62 (D): 0.045 0.124 -0.582 -0.757 -0.028 0.346 RESID 63 (V): -1.567 0.040 0.545 0.152 -0.037 -0.295 RESID 64 (S): -0.087 -0.244 -0.162 0.189 0.003 0.083 RESID 65 (L): -0.220 -0.409 -0.553 -0.017 0.814 0.812 RESID 66 (D): 4.954 -0.259 -0.150 -0.051 -1.077 0.134 RESID 67 (P): ----- -0.131 -0.469 -0.739 0.173 ----- RESID 68 (T): 1.506 0.059 -0.374 -0.321 0.242 0.235 RESID 69 (L): 1.279 -0.049 0.178 1.544 0.678 0.300 RESID 70 (I): -3.620 0.206 -0.802 -2.303 -0.176 -0.048 RESID 71 (W): 3.872 0.054 0.942 0.578 0.072 -0.149 RESID 72 (D): -0.762 -0.258 -0.759 -0.702 -0.717 0.012 RESID 73 (H): -0.011 -0.142 -2.253 1.087 -0.615 -0.239 RESID 74 (P): ----- 0.334 0.095 1.314 -0.834 ----- RESID 75 (T): 1.820 0.050 -0.833 -0.577 -1.059 0.208 RESID 76 (I): 1.146 0.007 1.858 0.122 -0.751 1.238 RESID 77 (D): 3.675 0.122 0.557 0.636 -0.358 1.443 RESID 78 (A): 1.854 0.204 1.201 -0.074 0.300 1.044 RESID 79 (L): 1.740 -0.104 -0.783 0.631 0.920 0.875 RESID 80 (S): -1.697 0.223 -1.420 -4.296 0.044 -0.427 RESID 81 (T): -1.574 0.254 0.085 2.122 -1.622 -0.213 RESID 82 (A): -0.118 0.004 1.214 -0.372 -0.969 0.048 RESID 83 (L): -1.663 -0.145 -0.852 0.093 0.214 0.170 RESID 84 (V): -1.986 -0.093 0.211 1.074 0.116 -0.651 RESID 85 (A): -1.269 0.113 0.032 -0.618 -0.165 -0.304 RESID 86 (E): -0.003 0.139 0.728 -1.008 0.325 -0.174 RESID 87 (L): 1.947 -0.183 -0.259 0.206 -0.807 0.085 RESID 88 (R): 0.701 -0.143 0.351 0.841 -0.532 0.155 RESID 89 (S): 3.019 -0.181 1.367 0.353 -0.977 0.279 DATA CS_STAT_INFO N RMS: 4.822 ppm Count: 82 Average Difference: -0.210 +/- 4.847 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 90 Average Difference: -0.058 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 1.011 ppm Count: 87 Average Difference: -0.042 +/- 1.016 ppm DATA CS_STAT_INFO CA RMS: 1.133 ppm Count: 87 Average Difference: 0.043 +/- 1.139 ppm DATA CS_STAT_INFO CB RMS: 0.891 ppm Count: 84 Average Difference: -0.135 +/- 0.887 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 82 Average Difference: -0.118 +/- 0.548 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.433 4.433 4.026 0.407 RESID 3 (M): C 176.329 176.329 175.350 0.979 RESID 3 (M): CA 55.845 55.845 55.779 0.066 RESID 3 (M): CB 32.364 32.364 29.845 2.519 RESID 4 (S): N 116.189 116.189 112.395 3.794 RESID 4 (S): HA 4.405 4.405 4.180 0.225 RESID 4 (S): C 174.319 174.319 173.772 0.547 RESID 4 (S): CA 58.848 58.848 59.750 -0.902 RESID 4 (S): CB 63.741 63.741 63.184 0.557 RESID 4 (S): H 8.371 8.371 7.988 0.383 RESID 5 (D): N 121.631 121.631 120.006 1.625 RESID 5 (D): HA 4.631 4.631 4.783 -0.152 RESID 5 (D): C 176.127 176.127 177.637 -1.510 RESID 5 (D): CA 54.410 54.410 54.540 -0.130 RESID 5 (D): CB 41.073 41.073 40.780 0.293 RESID 5 (D): H 8.350 8.350 8.597 -0.247 RESID 6 (L): N 122.230 122.230 120.389 1.841 RESID 6 (L): HA 4.325 4.325 4.248 0.077 RESID 6 (L): C 177.530 177.530 175.357 2.173 RESID 6 (L): CA 55.216 55.216 55.725 -0.509 RESID 6 (L): CB 41.936 41.936 42.071 -0.134 RESID 6 (L): H 8.136 8.136 7.602 0.534 RESID 7 (S): N 117.472 117.472 111.404 6.068 RESID 7 (S): HA 4.394 4.394 4.306 0.088 RESID 7 (S): C 174.615 174.615 174.933 -0.318 RESID 7 (S): CA 58.950 58.950 57.763 1.188 RESID 7 (S): CB 63.710 63.710 63.719 -0.009 RESID 7 (S): H 8.407 8.407 7.747 0.660 RESID 8 (T): N 113.875 113.875 120.770 -6.895 RESID 8 (T): HA 4.566 4.566 4.194 0.372 RESID 8 (T): C 173.995 173.995 174.309 -0.314 RESID 8 (T): CA 61.772 61.772 64.054 -2.282 RESID 8 (T): CB 69.595 69.595 68.014 1.581 RESID 8 (T): H 7.920 7.920 8.618 -0.698 RESID 9 (A): N 126.484 126.484 123.201 3.283 RESID 9 (A): HA 4.537 4.537 4.639 -0.102 RESID 9 (A): C 174.855 174.855 174.752 0.103 RESID 9 (A): CA 50.848 50.848 50.063 0.785 RESID 9 (A): CB 18.062 18.062 18.915 -0.852 RESID 9 (A): H 8.177 8.177 7.765 0.412 RESID 10 (P): HA 4.538 4.538 4.520 0.018 RESID 10 (P): C 176.362 176.362 175.863 0.499 RESID 10 (P): CA 62.879 62.879 62.170 0.709 RESID 10 (P): CB 31.840 31.840 32.474 -0.634 RESID 11 (T): N 110.399 110.399 116.895 -6.496 RESID 11 (T): HA 4.399 4.399 4.546 -0.147 RESID 11 (T): C 175.097 175.097 176.102 -1.005 RESID 11 (T): CA 60.273 60.273 60.865 -0.592 RESID 11 (T): CB 71.369 71.369 71.005 0.364 RESID 11 (T): H 7.945 7.945 8.334 -0.389 RESID 12 (L): N 122.488 122.488 124.235 -1.747 RESID 12 (L): HA 3.922 3.922 3.912 0.010 RESID 12 (L): C 178.399 178.399 177.920 0.479 RESID 12 (L): CA 58.947 58.947 58.907 0.040 RESID 12 (L): CB 42.006 42.006 41.443 0.563 RESID 12 (L): H 8.802 8.802 8.880 -0.078 RESID 13 (D): N 115.249 115.249 117.475 -2.226 RESID 13 (D): HA 4.406 4.406 4.531 -0.125 RESID 13 (D): C 178.443 178.443 179.254 -0.811 RESID 13 (D): CA 57.507 57.507 57.267 0.240 RESID 13 (D): CB 40.704 40.704 39.804 0.900 RESID 13 (D): H 8.316 8.316 8.601 -0.285 RESID 14 (S): N 115.362 115.362 116.862 -1.500 RESID 14 (S): HA 4.327 4.327 4.307 0.020 RESID 14 (S): C 177.578 177.578 176.841 0.737 RESID 14 (S): CA 61.326 61.326 61.654 -0.327 RESID 14 (S): CB 62.795 62.795 63.074 -0.279 RESID 14 (S): H 7.997 7.997 8.621 -0.625 RESID 15 (L): N 125.243 125.243 122.461 2.782 RESID 15 (L): HA 4.354 4.354 4.501 -0.147 RESID 15 (L): C 178.061 178.061 178.863 -0.802 RESID 15 (L): CA 57.951 57.951 56.990 0.961 RESID 15 (L): CB 42.171 42.171 40.320 1.851 RESID 15 (L): H 8.351 8.351 7.813 0.538 RESID 16 (R): N 119.501 119.501 120.317 -0.816 RESID 16 (R): HA 3.894 3.894 3.925 -0.031 RESID 16 (R): C 177.873 177.873 178.376 -0.503 RESID 16 (R): CA 61.062 61.062 59.580 1.482 RESID 16 (R): CB 30.629 30.629 30.088 0.541 RESID 16 (R): H 8.492 8.492 8.048 0.444 RESID 17 (V): N 116.369 116.369 115.992 0.377 RESID 17 (V): HA 3.625 3.625 3.819 -0.194 RESID 17 (V): C 177.909 177.909 177.631 0.278 RESID 17 (V): CA 66.311 66.311 65.364 0.947 RESID 17 (V): CB 32.004 32.004 30.724 1.280 RESID 17 (V): H 7.669 7.669 7.891 -0.222 RESID 18 (W): N 120.931 120.931 122.057 -1.126 RESID 18 (W): HA 4.105 4.105 4.252 -0.147 RESID 18 (W): C 179.322 179.322 177.741 1.581 RESID 18 (W): CA 62.090 62.090 59.868 2.222 RESID 18 (W): CB 29.281 29.281 28.539 0.742 RESID 18 (W): H 7.897 7.897 8.110 -0.213 RESID 19 (L): N 119.716 119.716 121.147 -1.431 RESID 19 (L): HA 3.792 3.792 2.431 1.361 RESID 19 (L): C 178.608 178.608 178.824 -0.216 RESID 19 (L): CA 58.306 58.306 57.829 0.477 RESID 19 (L): CB 43.542 43.542 41.419 2.123 RESID 19 (L): H 9.081 9.081 7.800 1.281 RESID 20 (V): N 120.030 120.030 119.249 0.781 RESID 20 (V): HA 3.255 3.255 3.530 -0.275 RESID 20 (V): C 177.019 177.019 177.342 -0.323 RESID 20 (V): CA 67.717 67.717 66.047 1.670 RESID 20 (V): CB 31.267 31.267 31.208 0.059 RESID 20 (V): H 8.352 8.352 7.637 0.715 RESID 21 (D): N 118.576 118.576 120.672 -2.096 RESID 21 (D): HA 4.194 4.194 4.280 -0.086 RESID 21 (D): C 179.001 179.001 177.892 1.109 RESID 21 (D): CA 57.423 57.423 57.450 -0.027 RESID 21 (D): CB 40.153 40.153 40.147 0.006 RESID 21 (D): H 7.483 7.483 8.417 -0.934 RESID 22 (C): N 121.824 121.824 119.066 2.758 RESID 22 (C): HA 3.764 3.764 3.917 -0.153 RESID 22 (C): C 178.089 178.089 176.880 1.209 RESID 22 (C): CA 61.882 61.882 63.103 -1.221 RESID 22 (C): CB 26.883 26.883 27.303 -0.420 RESID 22 (C): H 8.203 8.203 8.131 0.072 RESID 23 (V): N 120.075 120.075 119.863 0.212 RESID 23 (V): HA 3.355 3.355 3.580 -0.225 RESID 23 (V): C 177.280 177.280 177.736 -0.456 RESID 23 (V): CA 67.315 67.315 66.934 0.381 RESID 23 (V): CB 31.574 31.574 31.417 0.157 RESID 23 (V): H 8.716 8.716 7.763 0.953 RESID 24 (A): N 121.336 121.336 122.323 -0.987 RESID 24 (A): HA 3.617 3.617 3.855 -0.238 RESID 24 (A): C 180.241 180.241 179.442 0.799 RESID 24 (A): CA 56.165 56.165 55.300 0.865 RESID 24 (A): CB 17.269 17.269 18.038 -0.769 RESID 24 (A): H 8.720 8.720 8.213 0.507 RESID 25 (G): N 127.230 127.230 106.429 20.801 RESID 25 (G): C 176.751 176.751 176.255 0.496 RESID 25 (G): CA 46.725 46.725 46.792 -0.067 RESID 25 (G): H 7.999 7.999 7.961 0.038 RESID 26 (H): N 118.391 118.391 119.494 -1.103 RESID 26 (H): HA 4.320 4.320 4.369 -0.049 RESID 26 (H): C 176.194 176.194 177.323 -1.129 RESID 26 (H): CA 59.195 59.195 58.649 0.546 RESID 26 (H): CB 29.148 29.148 29.770 -0.622 RESID 26 (H): H 7.777 7.777 7.707 0.070 RESID 27 (L): N 115.175 115.175 117.167 -1.992 RESID 27 (L): HA 4.050 4.050 4.235 -0.185 RESID 27 (L): C 176.896 176.896 178.384 -1.488 RESID 27 (L): CA 54.956 54.956 55.995 -1.039 RESID 27 (L): CB 42.363 42.363 42.755 -0.392 RESID 27 (L): H 7.955 7.955 8.283 -0.328 RESID 28 (G): N 109.489 109.489 106.270 3.219 RESID 28 (G): C 174.510 174.510 174.813 -0.303 RESID 28 (G): CA 46.760 46.760 45.460 1.300 RESID 28 (G): H 7.768 7.768 8.294 -0.526 RESID 29 (L): N 118.747 118.747 119.784 -1.037 RESID 29 (L): HA 4.595 4.595 4.279 0.316 RESID 29 (L): C 175.604 175.604 176.383 -0.779 RESID 29 (L): CA 52.510 52.510 54.421 -1.911 RESID 29 (L): CB 45.600 45.600 42.454 3.146 RESID 29 (L): H 7.883 7.883 7.444 0.439 RESID 30 (D): N 119.300 119.300 119.150 0.150 RESID 30 (D): HA 4.483 4.483 4.560 -0.077 RESID 30 (D): C 178.020 178.020 176.898 1.122 RESID 30 (D): CA 53.754 53.754 53.790 -0.036 RESID 30 (D): CB 41.508 41.508 42.230 -0.722 RESID 30 (D): H 8.339 8.339 8.394 -0.055 RESID 31 (A): N 107.440 107.440 130.611 -23.171 RESID 31 (A): HA 3.628 3.628 4.020 -0.392 RESID 31 (A): C 178.446 178.446 178.598 -0.152 RESID 31 (A): CA 55.454 55.454 54.740 0.714 RESID 31 (A): CB 18.717 18.717 18.732 -0.015 RESID 31 (A): H 9.073 9.073 8.748 0.325 RESID 32 (A): N 117.027 117.027 118.654 -1.627 RESID 32 (A): HA 4.124 4.124 4.217 -0.093 RESID 32 (A): C 178.812 178.812 177.961 0.851 RESID 32 (A): CA 53.841 53.841 54.100 -0.259 RESID 32 (A): CB 18.597 18.597 19.151 -0.554 RESID 32 (A): H 8.371 8.371 8.525 -0.154 RESID 33 (T): N 107.351 107.351 108.819 -1.468 RESID 33 (T): HA 4.314 4.314 4.607 -0.293 RESID 33 (T): C 174.256 174.256 174.240 0.016 RESID 33 (T): CA 61.934 61.934 61.019 0.915 RESID 33 (T): CB 69.812 69.812 69.524 0.288 RESID 33 (T): H 7.870 7.870 7.510 0.360 RESID 34 (I): N 122.110 122.110 122.017 0.093 RESID 34 (I): HA 3.641 3.641 4.043 -0.402 RESID 34 (I): C 174.236 174.236 176.484 -2.248 RESID 34 (I): CA 60.686 60.686 62.317 -1.631 RESID 34 (I): CB 36.987 36.987 38.309 -1.321 RESID 34 (I): H 7.006 7.006 7.715 -0.709 RESID 35 (A): N 107.070 107.070 117.778 -10.708 RESID 35 (A): HA 4.763 4.763 4.349 0.414 RESID 35 (A): C 179.475 179.475 178.500 0.975 RESID 35 (A): CA 50.806 50.806 52.817 -2.011 RESID 35 (A): CB 20.294 20.294 18.358 1.937 RESID 35 (A): H 8.445 8.445 8.276 0.169 RESID 36 (T): N 112.131 112.131 114.298 -2.167 RESID 36 (T): HA 4.124 4.124 3.853 0.271 RESID 36 (T): C 173.072 173.072 174.673 -1.601 RESID 36 (T): CA 64.129 64.129 65.788 -1.659 RESID 36 (T): CB 67.363 67.363 68.647 -1.284 RESID 36 (T): H 9.005 9.005 8.540 0.465 RESID 37 (D): N 116.976 116.976 120.056 -3.080 RESID 37 (D): HA 4.752 4.752 4.850 -0.098 RESID 37 (D): C 175.440 175.440 175.439 0.001 RESID 37 (D): CA 52.265 52.265 53.956 -1.690 RESID 37 (D): CB 40.676 40.676 40.510 0.166 RESID 37 (D): H 8.599 8.599 8.485 0.114 RESID 38 (L): N 120.576 120.576 120.317 0.259 RESID 38 (L): HA 4.966 4.966 4.782 0.184 RESID 38 (L): C 174.342 174.342 174.594 -0.252 RESID 38 (L): CA 51.765 51.765 51.700 0.065 RESID 38 (L): CB 43.470 43.470 45.391 -1.921 RESID 38 (L): H 6.888 6.888 8.232 -1.345 RESID 39 (P): HA 4.326 4.326 4.747 -0.421 RESID 39 (P): C 179.463 179.463 178.146 1.317 RESID 39 (P): CA 62.686 62.686 61.960 0.726 RESID 39 (P): CB 32.013 32.013 32.364 -0.350 RESID 40 (L): N 124.956 124.956 116.001 8.955 RESID 40 (L): HA 4.293 4.293 3.686 0.607 RESID 40 (L): C 179.437 179.437 178.199 1.238 RESID 40 (L): CA 57.933 57.933 57.533 0.400 RESID 40 (L): CB 42.555 42.555 40.504 2.051 RESID 40 (L): H 9.138 9.138 7.987 1.151 RESID 41 (T): N 110.392 110.392 110.910 -0.518 RESID 41 (T): HA 4.291 4.291 3.935 0.356 RESID 41 (T): C 178.361 178.361 176.594 1.767 RESID 41 (T): CA 64.361 64.361 65.479 -1.118 RESID 41 (T): CB 68.141 68.141 68.164 -0.023 RESID 41 (T): H 8.111 8.111 8.196 -0.085 RESID 42 (S): N 119.740 119.740 118.795 0.945 RESID 42 (S): HA 4.271 4.271 4.057 0.214 RESID 42 (S): C 174.329 174.329 176.149 -1.820 RESID 42 (S): CA 61.374 61.374 60.815 0.559 RESID 42 (S): CB 62.709 62.709 62.699 0.010 RESID 42 (S): H 8.185 8.185 7.608 0.577 RESID 43 (Y): N 118.040 118.040 118.473 -0.433 RESID 43 (Y): HA 4.684 4.684 4.368 0.316 RESID 43 (Y): C 175.130 175.130 176.891 -1.761 RESID 43 (Y): CA 57.491 57.491 57.034 0.457 RESID 43 (Y): CB 39.154 39.154 37.936 1.218 RESID 43 (Y): H 7.306 7.306 7.196 0.110 RESID 44 (G): N 128.440 128.440 107.696 20.744 RESID 44 (G): C 174.473 174.473 174.491 -0.018 RESID 44 (G): CA 44.749 44.749 45.750 -1.001 RESID 44 (G): H 7.581 7.581 8.273 -0.692 RESID 45 (L): N 119.632 119.632 117.036 2.596 RESID 45 (L): HA 4.062 4.062 4.309 -0.247 RESID 45 (L): C 174.242 174.242 176.518 -2.276 RESID 45 (L): CA 56.991 56.991 55.069 1.922 RESID 45 (L): CB 42.355 42.355 42.507 -0.152 RESID 45 (L): H 7.186 7.186 7.404 -0.218 RESID 46 (D): N 125.972 125.972 121.937 4.035 RESID 46 (D): HA 4.948 4.948 4.749 0.199 RESID 46 (D): C 176.681 176.681 177.727 -1.046 RESID 46 (D): CA 52.602 52.602 53.695 -1.093 RESID 46 (D): CB 42.627 42.627 42.288 0.339 RESID 46 (D): H 7.639 7.639 8.152 -0.513 RESID 47 (S): N 114.070 114.070 115.554 -1.484 RESID 47 (S): HA 4.258 4.258 4.362 -0.104 RESID 47 (S): C 175.752 175.752 176.344 -0.592 RESID 47 (S): CA 62.092 62.092 61.451 0.641 RESID 47 (S): CB 62.795 62.795 63.331 -0.536 RESID 47 (S): H 8.689 8.689 8.694 -0.005 RESID 48 (V): N 122.568 122.568 116.851 5.717 RESID 48 (V): HA 3.718 3.718 3.953 -0.235 RESID 48 (V): C 179.567 179.567 177.251 2.316 RESID 48 (V): CA 66.184 66.184 64.260 1.924 RESID 48 (V): CB 31.441 31.441 30.704 0.737 RESID 48 (V): H 7.601 7.601 8.108 -0.507 RESID 49 (Y): N 120.689 120.689 121.759 -1.070 RESID 49 (Y): HA 4.449 4.449 4.090 0.359 RESID 49 (Y): C 178.575 178.575 176.832 1.743 RESID 49 (Y): CA 60.553 60.553 61.826 -1.273 RESID 49 (Y): CB 38.878 38.878 38.149 0.729 RESID 49 (Y): H 8.656 8.656 7.350 1.306 RESID 50 (A): N 120.368 120.368 121.902 -1.534 RESID 50 (A): HA 3.755 3.755 3.857 -0.102 RESID 50 (A): C 178.950 178.950 179.396 -0.446 RESID 50 (A): CA 55.923 55.923 55.104 0.819 RESID 50 (A): CB 18.301 18.301 17.652 0.649 RESID 50 (A): H 8.610 8.610 7.873 0.737 RESID 51 (L): N 117.217 117.217 118.551 -1.334 RESID 51 (L): HA 4.087 4.087 3.914 0.173 RESID 51 (L): C 179.836 179.836 178.513 1.323 RESID 51 (L): CA 57.982 57.982 58.522 -0.540 RESID 51 (L): CB 41.649 41.649 41.737 -0.088 RESID 51 (L): H 7.777 7.777 7.716 0.061 RESID 52 (S): N 116.010 116.010 113.193 2.817 RESID 52 (S): HA 4.322 4.322 4.053 0.269 RESID 52 (S): C 177.047 177.047 176.462 0.585 RESID 52 (S): CA 61.819 61.819 61.482 0.337 RESID 52 (S): CB 62.775 62.775 62.724 0.051 RESID 52 (S): H 7.698 7.698 7.517 0.181 RESID 53 (I): N 122.233 122.233 121.903 0.330 RESID 53 (I): HA 3.568 3.568 3.401 0.167 RESID 53 (I): C 177.401 177.401 177.615 -0.214 RESID 53 (I): CA 64.772 64.772 63.923 0.849 RESID 53 (I): CB 37.757 37.757 36.497 1.260 RESID 53 (I): H 8.123 8.123 8.326 -0.203 RESID 54 (A): N 121.615 121.615 122.149 -0.534 RESID 54 (A): HA 3.903 3.903 3.871 0.032 RESID 54 (A): C 178.862 178.862 179.494 -0.632 RESID 54 (A): CA 55.935 55.935 55.345 0.590 RESID 54 (A): CB 17.757 17.757 17.780 -0.023 RESID 54 (A): H 8.237 8.237 8.568 -0.331 RESID 55 (A): N 118.798 118.798 119.587 -0.789 RESID 55 (A): HA 4.294 4.294 3.991 0.303 RESID 55 (A): C 180.737 180.737 179.767 0.970 RESID 55 (A): CA 54.997 54.997 54.660 0.337 RESID 55 (A): CB 18.034 18.034 18.186 -0.152 RESID 55 (A): H 7.852 7.852 7.805 0.047 RESID 56 (E): N 119.441 119.441 119.440 0.001 RESID 56 (E): HA 4.307 4.307 4.018 0.289 RESID 56 (E): C 180.105 180.105 179.215 0.890 RESID 56 (E): CA 59.537 59.537 58.890 0.647 RESID 56 (E): CB 29.437 29.437 29.350 0.087 RESID 56 (E): H 7.884 7.884 7.621 0.263 RESID 57 (L): N 121.936 121.936 119.117 2.819 RESID 57 (L): HA 3.921 3.921 4.485 -0.564 RESID 57 (L): C 178.628 178.628 179.384 -0.756 RESID 57 (L): CA 58.266 58.266 58.739 -0.473 RESID 57 (L): CB 42.326 42.326 42.007 0.319 RESID 57 (L): H 8.620 8.620 8.641 -0.021 RESID 58 (E): N 119.453 119.453 118.073 1.380 RESID 58 (E): HA 4.021 4.021 3.969 0.052 RESID 58 (E): C 179.471 179.471 179.065 0.406 RESID 58 (E): CA 59.998 59.998 59.126 0.872 RESID 58 (E): CB 29.703 29.703 28.947 0.756 RESID 58 (E): H 8.481 8.481 8.364 0.117 RESID 59 (D): N 117.533 117.533 119.602 -2.069 RESID 59 (D): HA 4.475 4.475 4.352 0.123 RESID 59 (D): C 177.832 177.832 178.302 -0.470 RESID 59 (D): CA 56.730 56.730 56.435 0.295 RESID 59 (D): CB 41.579 41.579 40.603 0.976 RESID 59 (D): H 7.768 7.768 8.003 -0.235 RESID 60 (H): N 116.220 116.220 117.391 -1.171 RESID 60 (H): HA 4.407 4.407 4.437 -0.030 RESID 60 (H): C 175.797 175.797 176.007 -0.210 RESID 60 (H): CA 58.155 58.155 58.567 -0.412 RESID 60 (H): CB 29.910 29.910 30.376 -0.466 RESID 60 (H): H 8.276 8.276 7.557 0.719 RESID 61 (L): N 115.186 115.186 117.826 -2.640 RESID 61 (L): HA 4.182 4.182 4.292 -0.110 RESID 61 (L): C 175.794 175.794 175.810 -0.016 RESID 61 (L): CA 54.363 54.363 53.686 0.677 RESID 61 (L): CB 43.226 43.226 40.841 2.385 RESID 61 (L): H 8.210 8.210 7.377 0.833 RESID 62 (D): N 119.028 119.028 118.828 0.200 RESID 62 (D): HA 4.429 4.429 4.235 0.194 RESID 62 (D): C 174.610 174.610 175.380 -0.770 RESID 62 (D): CA 54.914 54.914 55.625 -0.711 RESID 62 (D): CB 39.379 39.379 39.380 -0.001 RESID 62 (D): H 8.019 8.019 7.601 0.418 RESID 63 (V): N 110.967 110.967 113.930 -2.963 RESID 63 (V): HA 4.526 4.526 4.418 0.108 RESID 63 (V): C 174.227 174.227 174.047 0.180 RESID 63 (V): CA 59.196 59.196 59.224 -0.028 RESID 63 (V): CB 35.518 35.518 34.908 0.610 RESID 63 (V): H 7.394 7.394 7.920 -0.526 RESID 64 (S): N 116.252 116.252 116.734 -0.482 RESID 64 (S): HA 4.648 4.648 4.565 0.083 RESID 64 (S): C 174.091 174.091 173.877 0.214 RESID 64 (S): CA 57.416 57.416 57.550 -0.134 RESID 64 (S): CB 63.835 63.835 63.720 0.115 RESID 64 (S): H 8.214 8.214 8.219 -0.005 RESID 65 (L): N 125.917 125.917 123.717 2.200 RESID 65 (L): HA 4.548 4.548 4.711 -0.163 RESID 65 (L): C 175.819 175.819 175.277 0.542 RESID 65 (L): CA 53.530 53.530 53.985 -0.455 RESID 65 (L): CB 44.310 44.310 43.548 0.762 RESID 65 (L): H 9.101 9.101 8.149 0.952 RESID 66 (D): N 124.439 124.439 120.534 3.905 RESID 66 (D): HA 4.812 4.812 4.977 -0.165 RESID 66 (D): C 175.761 175.761 175.755 0.006 RESID 66 (D): CA 51.788 51.788 51.813 -0.025 RESID 66 (D): CB 42.170 42.170 42.961 -0.791 RESID 66 (D): H 8.514 8.514 8.084 0.430 RESID 67 (P): HA 4.215 4.215 4.243 -0.028 RESID 67 (P): C 177.725 177.725 178.187 -0.462 RESID 67 (P): CA 64.891 64.891 65.893 -1.002 RESID 67 (P): CB 32.124 32.124 31.828 0.296 RESID 68 (T): N 110.689 110.689 110.040 0.649 RESID 68 (T): HA 4.340 4.340 4.262 0.078 RESID 68 (T): C 175.675 175.675 176.067 -0.392 RESID 68 (T): CA 64.362 64.362 65.032 -0.670 RESID 68 (T): CB 69.016 69.016 68.269 0.747 RESID 68 (T): H 8.459 8.459 8.477 -0.018 RESID 69 (L): N 122.728 122.728 121.519 1.209 RESID 69 (L): HA 4.211 4.211 4.047 0.164 RESID 69 (L): C 178.891 178.891 178.063 0.828 RESID 69 (L): CA 58.293 58.293 57.041 1.252 RESID 69 (L): CB 42.727 42.727 41.886 0.841 RESID 69 (L): H 7.808 7.808 7.399 0.409 RESID 70 (I): N 115.781 115.781 118.281 -2.500 RESID 70 (I): HA 3.728 3.728 3.505 0.223 RESID 70 (I): C 175.998 175.998 177.102 -1.104 RESID 70 (I): CA 63.215 63.215 65.501 -2.286 RESID 70 (I): CB 37.580 37.580 37.727 -0.147 RESID 70 (I): H 7.651 7.651 7.993 -0.342 RESID 71 (W): N 118.548 118.548 115.715 2.833 RESID 71 (W): HA 4.501 4.501 4.421 0.080 RESID 71 (W): C 177.869 177.869 176.653 1.216 RESID 71 (W): CA 57.874 57.874 57.301 0.573 RESID 71 (W): CB 29.419 29.419 29.416 0.003 RESID 71 (W): H 7.207 7.207 7.306 -0.099 RESID 72 (D): N 116.858 116.858 118.352 -1.494 RESID 72 (D): HA 4.465 4.465 4.641 -0.176 RESID 72 (D): C 176.148 176.148 176.830 -0.682 RESID 72 (D): CA 55.103 55.103 55.429 -0.326 RESID 72 (D): CB 40.701 40.701 41.652 -0.951 RESID 72 (D): H 8.070 8.070 7.934 0.136 RESID 73 (H): N 116.676 116.676 117.034 -0.358 RESID 73 (H): HA 4.967 4.967 5.057 -0.090 RESID 73 (H): C 171.662 171.662 173.865 -2.203 RESID 73 (H): CA 53.085 53.085 52.003 1.082 RESID 73 (H): CB 28.462 28.462 29.179 -0.717 RESID 73 (H): H 7.550 7.550 7.801 -0.251 RESID 74 (P): HA 4.744 4.744 4.432 0.312 RESID 74 (P): C 176.973 176.973 176.735 0.238 RESID 74 (P): CA 65.121 65.121 63.737 1.384 RESID 74 (P): CB 31.743 31.743 32.573 -0.830 RESID 75 (T): N 109.710 109.710 109.277 0.433 RESID 75 (T): HA 4.799 4.799 4.671 0.128 RESID 75 (T): C 174.104 174.104 175.058 -0.954 RESID 75 (T): CA 58.430 58.430 59.564 -1.134 RESID 75 (T): CB 71.148 71.148 71.457 -0.309 RESID 75 (T): H 7.495 7.495 7.394 0.101 RESID 76 (I): N 123.173 123.173 122.316 0.857 RESID 76 (I): HA 3.722 3.722 3.740 -0.018 RESID 76 (I): C 179.258 179.258 177.325 1.933 RESID 76 (I): CA 65.894 65.894 65.854 0.040 RESID 76 (I): CB 37.014 37.014 37.748 -0.734 RESID 76 (I): H 9.386 9.386 8.624 0.762 RESID 77 (D): N 123.849 123.849 119.984 3.865 RESID 77 (D): HA 4.338 4.338 4.221 0.117 RESID 77 (D): C 178.211 178.211 177.549 0.662 RESID 77 (D): CA 58.388 58.388 57.808 0.580 RESID 77 (D): CB 40.090 40.090 40.512 -0.422 RESID 77 (D): H 9.561 9.561 8.591 0.970 RESID 78 (A): N 123.718 123.718 121.517 2.201 RESID 78 (A): HA 4.183 4.183 4.020 0.163 RESID 78 (A): C 180.705 180.705 179.453 1.252 RESID 78 (A): CA 54.837 54.837 54.863 -0.026 RESID 78 (A): CB 18.918 18.918 18.660 0.258 RESID 78 (A): H 8.441 8.441 7.497 0.944 RESID 79 (L): N 121.699 121.699 120.094 1.605 RESID 79 (L): HA 3.955 3.955 4.089 -0.134 RESID 79 (L): C 178.243 178.243 178.894 -0.651 RESID 79 (L): CA 58.153 58.153 57.370 0.783 RESID 79 (L): CB 41.845 41.845 40.802 1.043 RESID 79 (L): H 8.961 8.961 8.198 0.763 RESID 80 (S): N 113.533 113.533 114.866 -1.333 RESID 80 (S): HA 4.477 4.477 4.259 0.218 RESID 80 (S): C 175.479 175.479 176.842 -1.363 RESID 80 (S): CA 58.342 58.342 62.456 -4.114 RESID 80 (S): CB 62.825 62.825 62.715 0.110 RESID 80 (S): H 8.573 8.573 9.009 -0.436 RESID 81 (T): N 117.244 117.244 118.997 -1.753 RESID 81 (T): HA 4.202 4.202 3.923 0.279 RESID 81 (T): C 176.420 176.420 176.291 0.129 RESID 81 (T): CA 68.943 68.943 66.827 2.116 RESID 81 (T): CB 66.779 66.779 68.409 -1.630 RESID 81 (T): H 7.717 7.717 7.970 -0.253 RESID 82 (A): N 123.805 123.805 123.687 0.118 RESID 82 (A): HA 4.046 4.046 4.140 -0.094 RESID 82 (A): C 180.264 180.264 179.388 0.876 RESID 82 (A): CA 54.738 54.738 54.812 -0.074 RESID 82 (A): CB 17.419 17.419 18.131 -0.712 RESID 82 (A): H 7.807 7.807 7.680 0.127 RESID 83 (L): N 118.447 118.447 120.170 -1.723 RESID 83 (L): HA 3.924 3.924 4.037 -0.113 RESID 83 (L): C 178.602 178.602 179.299 -0.697 RESID 83 (L): CA 57.688 57.688 57.559 0.130 RESID 83 (L): CB 42.501 42.501 42.209 0.292 RESID 83 (L): H 8.296 8.296 8.079 0.217 RESID 84 (V): N 117.009 117.009 118.450 -1.441 RESID 84 (V): HA 3.605 3.605 3.627 -0.022 RESID 84 (V): C 177.903 177.903 177.331 0.572 RESID 84 (V): CA 66.418 66.418 65.385 1.032 RESID 84 (V): CB 31.357 31.357 31.778 -0.421 RESID 84 (V): H 7.891 7.891 8.438 -0.547 RESID 85 (A): N 120.913 120.913 121.811 -0.898 RESID 85 (A): HA 4.170 4.170 4.031 0.139 RESID 85 (A): C 179.937 179.937 179.155 0.782 RESID 85 (A): CA 54.618 54.618 55.321 -0.703 RESID 85 (A): CB 18.111 18.111 17.947 0.164 RESID 85 (A): H 7.479 7.479 7.932 -0.453 RESID 86 (E): N 116.850 116.850 119.205 -2.355 RESID 86 (E): HA 4.182 4.182 4.065 0.117 RESID 86 (E): C 178.085 178.085 177.917 0.168 RESID 86 (E): CA 57.388 57.388 58.650 -1.262 RESID 86 (E): CB 29.520 29.520 28.976 0.544 RESID 86 (E): H 7.705 7.705 7.938 -0.233 RESID 87 (L): N 119.107 119.107 118.073 1.034 RESID 87 (L): HA 4.188 4.188 4.355 -0.167 RESID 87 (L): C 177.554 177.554 177.682 -0.128 RESID 87 (L): CA 56.027 56.027 55.605 0.422 RESID 87 (L): CB 42.003 42.003 42.627 -0.624 RESID 87 (L): H 7.832 7.832 7.742 0.090 RESID 88 (R): N 119.046 119.046 121.817 -2.771 RESID 88 (R): HA 4.336 4.336 4.275 0.061 RESID 88 (R): C 176.360 176.360 176.101 0.259 RESID 88 (R): CA 56.529 56.529 56.028 0.501 RESID 88 (R): CB 30.599 30.599 29.841 0.758 RESID 88 (R): H 7.922 7.922 8.482 -0.560 RESID 89 (S): N 116.398 116.398 115.057 1.341 RESID 89 (S): HA 4.441 4.441 4.211 0.230 RESID 89 (S): C 173.377 173.377 173.163 0.214 RESID 89 (S): CA 58.396 58.396 59.546 -1.150 RESID 89 (S): CB 64.055 64.055 62.519 1.536 RESID 89 (S): H 8.051 8.051 8.520 -0.469 N HA C CA CB H RESID 4 (S): 3.794 0.225 0.547 -0.902 0.557 0.383 RESID 5 (D): 1.625 -0.152 -1.510 -0.130 0.293 -0.247 RESID 6 (L): 1.841 0.077 2.173 -0.509 -0.134 0.534 RESID 7 (S): 6.068 0.088 -0.318 1.188 -0.009 0.660 RESID 8 (T): -6.895 0.372 -0.314 -2.282 1.581 -0.698 RESID 9 (A): 3.283 -0.102 0.103 0.785 -0.852 0.412 RESID 10 (P): ----- 0.018 0.499 0.709 -0.634 ----- RESID 11 (T): -6.496 -0.147 -1.005 -0.592 0.364 -0.389 RESID 12 (L): -1.747 0.010 0.479 0.040 0.563 -0.078 RESID 13 (D): -2.226 -0.125 -0.811 0.240 0.900 -0.285 RESID 14 (S): -1.500 0.020 0.737 -0.327 -0.279 -0.625 RESID 15 (L): 2.782 -0.147 -0.802 0.961 1.851 0.538 RESID 16 (R): -0.816 -0.031 -0.503 1.482 0.541 0.444 RESID 17 (V): 0.377 -0.194 0.278 0.947 1.280 -0.222 RESID 18 (W): -1.126 -0.147 1.581 2.222 0.742 -0.213 RESID 19 (L): -1.431 1.361 -0.216 0.477 2.123 1.281 RESID 20 (V): 0.781 -0.275 -0.323 1.670 0.059 0.715 RESID 21 (D): -2.096 -0.086 1.109 -0.027 0.006 -0.934 RESID 22 (C): 2.758 -0.153 1.209 -1.221 -0.420 0.072 RESID 23 (V): 0.212 -0.225 -0.456 0.381 0.157 0.953 RESID 24 (A): -0.987 -0.238 0.799 0.865 -0.769 0.507 RESID 25 (G): 20.801 ----- 0.496 -0.067 ----- 0.038 RESID 26 (H): -1.103 -0.049 -1.129 0.546 -0.622 0.070 RESID 27 (L): -1.992 -0.185 -1.488 -1.039 -0.392 -0.328 RESID 28 (G): 3.219 ----- -0.303 1.300 ----- -0.526 RESID 29 (L): -1.037 0.316 -0.779 -1.911 3.146 0.439 RESID 30 (D): 0.150 -0.077 1.122 -0.036 -0.722 -0.055 RESID 31 (A): -23.171 -0.392 -0.152 0.714 -0.015 0.325 RESID 32 (A): -1.627 -0.093 0.851 -0.259 -0.554 -0.154 RESID 33 (T): -1.468 -0.293 0.016 0.915 0.288 0.360 RESID 34 (I): 0.093 -0.402 -2.248 -1.631 -1.321 -0.709 RESID 35 (A): -10.708 0.414 0.975 -2.011 1.937 0.169 RESID 36 (T): -2.167 0.271 -1.601 -1.659 -1.284 0.465 RESID 37 (D): -3.080 -0.098 0.001 -1.690 0.166 0.114 RESID 38 (L): 0.259 0.184 -0.252 0.065 -1.921 -1.345 RESID 39 (P): ----- -0.421 1.317 0.726 -0.350 ----- RESID 40 (L): 8.955 0.607 1.238 0.400 2.051 1.151 RESID 41 (T): -0.518 0.356 1.767 -1.118 -0.023 -0.085 RESID 42 (S): 0.945 0.214 -1.820 0.559 0.010 0.577 RESID 43 (Y): -0.433 0.316 -1.761 0.457 1.218 0.110 RESID 44 (G): 20.744 ----- -0.018 -1.001 ----- -0.692 RESID 45 (L): 2.596 -0.247 -2.276 1.922 -0.152 -0.218 RESID 46 (D): 4.035 0.199 -1.046 -1.093 0.339 -0.513 RESID 47 (S): -1.484 -0.104 -0.592 0.641 -0.536 -0.005 RESID 48 (V): 5.717 -0.235 2.316 1.924 0.737 -0.507 RESID 49 (Y): -1.070 0.359 1.743 -1.273 0.729 1.306 RESID 50 (A): -1.534 -0.102 -0.446 0.819 0.649 0.737 RESID 51 (L): -1.334 0.173 1.323 -0.540 -0.088 0.061 RESID 52 (S): 2.817 0.269 0.585 0.337 0.051 0.181 RESID 53 (I): 0.330 0.167 -0.214 0.849 1.260 -0.203 RESID 54 (A): -0.534 0.032 -0.632 0.590 -0.023 -0.331 RESID 55 (A): -0.789 0.303 0.970 0.337 -0.152 0.047 RESID 56 (E): 0.001 0.289 0.890 0.647 0.087 0.263 RESID 57 (L): 2.819 -0.564 -0.756 -0.473 0.319 -0.021 RESID 58 (E): 1.380 0.052 0.406 0.872 0.756 0.117 RESID 59 (D): -2.069 0.123 -0.470 0.295 0.976 -0.235 RESID 60 (H): -1.171 -0.030 -0.210 -0.412 -0.466 0.719 RESID 61 (L): -2.640 -0.110 -0.016 0.677 2.385 0.833 RESID 62 (D): 0.200 0.194 -0.770 -0.711 -0.001 0.418 RESID 63 (V): -2.963 0.108 0.180 -0.028 0.610 -0.526 RESID 64 (S): -0.482 0.083 0.214 -0.134 0.115 -0.005 RESID 65 (L): 2.200 -0.163 0.542 -0.455 0.762 0.952 RESID 66 (D): 3.905 -0.165 0.006 -0.025 -0.791 0.430 RESID 67 (P): ----- -0.028 -0.462 -1.002 0.296 ----- RESID 68 (T): 0.649 0.078 -0.392 -0.670 0.747 -0.018 RESID 69 (L): 1.209 0.164 0.828 1.252 0.841 0.409 RESID 70 (I): -2.500 0.223 -1.104 -2.286 -0.147 -0.342 RESID 71 (W): 2.833 0.080 1.216 0.573 0.003 -0.099 RESID 72 (D): -1.494 -0.176 -0.682 -0.326 -0.951 0.136 RESID 73 (H): -0.358 -0.090 -2.203 1.082 -0.717 -0.251 RESID 74 (P): ----- 0.312 0.238 1.384 -0.830 ----- RESID 75 (T): 0.433 0.128 -0.954 -1.134 -0.309 0.101 RESID 76 (I): 0.857 -0.018 1.933 0.040 -0.734 0.762 RESID 77 (D): 3.865 0.117 0.662 0.580 -0.422 0.970 RESID 78 (A): 2.201 0.163 1.252 -0.026 0.258 0.944 RESID 79 (L): 1.605 -0.134 -0.651 0.783 1.043 0.763 RESID 80 (S): -1.333 0.218 -1.363 -4.114 0.110 -0.436 RESID 81 (T): -1.753 0.279 0.129 2.116 -1.630 -0.253 RESID 82 (A): 0.118 -0.094 0.876 -0.074 -0.712 0.127 RESID 83 (L): -1.723 -0.113 -0.697 0.130 0.292 0.217 RESID 84 (V): -1.441 -0.022 0.572 1.032 -0.421 -0.547 RESID 85 (A): -0.898 0.139 0.782 -0.703 0.164 -0.453 RESID 86 (E): -2.355 0.117 0.168 -1.262 0.544 -0.233 RESID 87 (L): 1.034 -0.167 -0.128 0.422 -0.624 0.090 RESID 88 (R): -2.771 0.061 0.259 0.501 0.758 -0.560 RESID 89 (S): 1.341 0.230 0.214 -1.150 1.536 -0.469 DATA CS_STAT_INFO N RMS: 4.960 ppm Count: 82 Average Difference: -0.189 +/- 4.987 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 90 Average Difference: -0.062 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 1.006 ppm Count: 87 Average Difference: -0.031 +/- 1.012 ppm DATA CS_STAT_INFO CA RMS: 1.092 ppm Count: 87 Average Difference: -0.014 +/- 1.098 ppm DATA CS_STAT_INFO CB RMS: 0.952 ppm Count: 84 Average Difference: -0.223 +/- 0.931 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 82 Average Difference: -0.086 +/- 0.529 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.433 4.433 4.815 -0.382 RESID 3 (M): C 176.329 176.329 174.973 1.356 RESID 3 (M): CA 55.845 55.845 55.964 -0.119 RESID 3 (M): CB 32.364 32.364 34.008 -1.644 RESID 4 (S): N 116.189 116.189 120.438 -4.249 RESID 4 (S): HA 4.405 4.405 4.535 -0.130 RESID 4 (S): C 174.319 174.319 173.827 0.492 RESID 4 (S): CA 58.848 58.848 58.709 0.139 RESID 4 (S): CB 63.741 63.741 64.271 -0.530 RESID 4 (S): H 8.371 8.371 8.643 -0.272 RESID 5 (D): N 121.631 121.631 120.934 0.697 RESID 5 (D): HA 4.631 4.631 4.573 0.058 RESID 5 (D): C 176.127 176.127 174.781 1.346 RESID 5 (D): CA 54.410 54.410 54.929 -0.519 RESID 5 (D): CB 41.073 41.073 40.684 0.389 RESID 5 (D): H 8.350 8.350 8.073 0.277 RESID 6 (L): N 122.230 122.230 122.866 -0.636 RESID 6 (L): HA 4.325 4.325 4.602 -0.277 RESID 6 (L): C 177.530 177.530 176.221 1.309 RESID 6 (L): CA 55.216 55.216 54.251 0.965 RESID 6 (L): CB 41.936 41.936 44.433 -2.497 RESID 6 (L): H 8.136 8.136 7.963 0.173 RESID 7 (S): N 117.472 117.472 119.062 -1.590 RESID 7 (S): HA 4.394 4.394 4.312 0.082 RESID 7 (S): C 174.615 174.615 174.801 -0.186 RESID 7 (S): CA 58.950 58.950 59.404 -0.454 RESID 7 (S): CB 63.710 63.710 63.680 0.030 RESID 7 (S): H 8.407 8.407 8.559 -0.152 RESID 8 (T): N 113.875 113.875 116.823 -2.948 RESID 8 (T): HA 4.566 4.566 4.248 0.318 RESID 8 (T): C 173.995 173.995 173.741 0.254 RESID 8 (T): CA 61.772 61.772 64.088 -2.316 RESID 8 (T): CB 69.595 69.595 68.377 1.218 RESID 8 (T): H 7.920 7.920 8.574 -0.654 RESID 9 (A): N 126.484 126.484 123.614 2.870 RESID 9 (A): HA 4.537 4.537 4.582 -0.045 RESID 9 (A): C 174.855 174.855 175.173 -0.318 RESID 9 (A): CA 50.848 50.848 50.040 0.808 RESID 9 (A): CB 18.062 18.062 19.494 -1.432 RESID 9 (A): H 8.177 8.177 7.107 1.070 RESID 10 (P): HA 4.538 4.538 4.504 0.034 RESID 10 (P): C 176.362 176.362 175.660 0.702 RESID 10 (P): CA 62.879 62.879 62.476 0.403 RESID 10 (P): CB 31.840 31.840 32.402 -0.562 RESID 11 (T): N 110.399 110.399 115.376 -4.977 RESID 11 (T): HA 4.399 4.399 4.547 -0.148 RESID 11 (T): C 175.097 175.097 175.591 -0.494 RESID 11 (T): CA 60.273 60.273 60.749 -0.476 RESID 11 (T): CB 71.369 71.369 71.300 0.069 RESID 11 (T): H 7.945 7.945 8.009 -0.064 RESID 12 (L): N 122.488 122.488 124.076 -1.588 RESID 12 (L): HA 3.922 3.922 3.932 -0.010 RESID 12 (L): C 178.399 178.399 178.068 0.331 RESID 12 (L): CA 58.947 58.947 59.168 -0.221 RESID 12 (L): CB 42.006 42.006 41.261 0.745 RESID 12 (L): H 8.802 8.802 8.877 -0.075 RESID 13 (D): N 115.249 115.249 117.035 -1.786 RESID 13 (D): HA 4.406 4.406 4.434 -0.028 RESID 13 (D): C 178.443 178.443 179.247 -0.804 RESID 13 (D): CA 57.507 57.507 57.570 -0.063 RESID 13 (D): CB 40.704 40.704 39.831 0.873 RESID 13 (D): H 8.316 8.316 8.758 -0.442 RESID 14 (S): N 115.362 115.362 116.303 -0.941 RESID 14 (S): HA 4.327 4.327 4.191 0.136 RESID 14 (S): C 177.578 177.578 176.678 0.900 RESID 14 (S): CA 61.326 61.326 61.222 0.104 RESID 14 (S): CB 62.795 62.795 63.169 -0.374 RESID 14 (S): H 7.997 7.997 7.935 0.062 RESID 15 (L): N 125.243 125.243 123.710 1.533 RESID 15 (L): HA 4.354 4.354 4.448 -0.094 RESID 15 (L): C 178.061 178.061 178.765 -0.704 RESID 15 (L): CA 57.951 57.951 57.269 0.682 RESID 15 (L): CB 42.171 42.171 40.621 1.550 RESID 15 (L): H 8.351 8.351 8.102 0.249 RESID 16 (R): N 119.501 119.501 120.314 -0.813 RESID 16 (R): HA 3.894 3.894 3.969 -0.075 RESID 16 (R): C 177.873 177.873 178.460 -0.587 RESID 16 (R): CA 61.062 61.062 59.397 1.665 RESID 16 (R): CB 30.629 30.629 29.899 0.730 RESID 16 (R): H 8.492 8.492 8.237 0.255 RESID 17 (V): N 116.369 116.369 116.233 0.136 RESID 17 (V): HA 3.625 3.625 3.900 -0.275 RESID 17 (V): C 177.909 177.909 177.511 0.398 RESID 17 (V): CA 66.311 66.311 65.258 1.053 RESID 17 (V): CB 32.004 32.004 30.721 1.283 RESID 17 (V): H 7.669 7.669 7.868 -0.199 RESID 18 (W): N 120.931 120.931 122.040 -1.109 RESID 18 (W): HA 4.105 4.105 4.245 -0.140 RESID 18 (W): C 179.322 179.322 177.355 1.967 RESID 18 (W): CA 62.090 62.090 60.135 1.955 RESID 18 (W): CB 29.281 29.281 28.555 0.726 RESID 18 (W): H 7.897 7.897 7.996 -0.099 RESID 19 (L): N 119.716 119.716 120.971 -1.255 RESID 19 (L): HA 3.792 3.792 2.394 1.398 RESID 19 (L): C 178.608 178.608 178.711 -0.103 RESID 19 (L): CA 58.306 58.306 57.368 0.938 RESID 19 (L): CB 43.542 43.542 41.488 2.054 RESID 19 (L): H 9.081 9.081 7.471 1.610 RESID 20 (V): N 120.030 120.030 119.430 0.600 RESID 20 (V): HA 3.255 3.255 3.501 -0.246 RESID 20 (V): C 177.019 177.019 177.381 -0.362 RESID 20 (V): CA 67.717 67.717 65.980 1.737 RESID 20 (V): CB 31.267 31.267 31.197 0.070 RESID 20 (V): H 8.352 8.352 7.498 0.854 RESID 21 (D): N 118.576 118.576 120.371 -1.795 RESID 21 (D): HA 4.194 4.194 4.307 -0.113 RESID 21 (D): C 179.001 179.001 178.442 0.559 RESID 21 (D): CA 57.423 57.423 57.853 -0.430 RESID 21 (D): CB 40.153 40.153 39.893 0.260 RESID 21 (D): H 7.483 7.483 8.470 -0.987 RESID 22 (C): N 121.824 121.824 119.436 2.388 RESID 22 (C): HA 3.764 3.764 4.038 -0.274 RESID 22 (C): C 178.089 178.089 176.625 1.464 RESID 22 (C): CA 61.882 61.882 63.083 -1.201 RESID 22 (C): CB 26.883 26.883 27.081 -0.198 RESID 22 (C): H 8.203 8.203 8.031 0.172 RESID 23 (V): N 120.075 120.075 120.226 -0.151 RESID 23 (V): HA 3.355 3.355 3.620 -0.265 RESID 23 (V): C 177.280 177.280 177.855 -0.575 RESID 23 (V): CA 67.315 67.315 65.603 1.712 RESID 23 (V): CB 31.574 31.574 30.644 0.930 RESID 23 (V): H 8.716 8.716 7.741 0.975 RESID 24 (A): N 121.336 121.336 121.934 -0.598 RESID 24 (A): HA 3.617 3.617 3.895 -0.278 RESID 24 (A): C 180.241 180.241 179.848 0.393 RESID 24 (A): CA 56.165 56.165 55.514 0.651 RESID 24 (A): CB 17.269 17.269 18.123 -0.854 RESID 24 (A): H 8.720 8.720 8.370 0.350 RESID 25 (G): N 127.230 127.230 106.207 21.023 RESID 25 (G): C 176.751 176.751 175.955 0.796 RESID 25 (G): CA 46.725 46.725 46.668 0.057 RESID 25 (G): H 7.999 7.999 7.891 0.108 RESID 26 (H): N 118.391 118.391 118.797 -0.406 RESID 26 (H): HA 4.320 4.320 4.321 -0.001 RESID 26 (H): C 176.194 176.194 177.039 -0.845 RESID 26 (H): CA 59.195 59.195 58.813 0.382 RESID 26 (H): CB 29.148 29.148 30.174 -1.026 RESID 26 (H): H 7.777 7.777 7.775 0.002 RESID 27 (L): N 115.175 115.175 116.905 -1.730 RESID 27 (L): HA 4.050 4.050 4.297 -0.247 RESID 27 (L): C 176.896 176.896 178.238 -1.342 RESID 27 (L): CA 54.956 54.956 55.741 -0.785 RESID 27 (L): CB 42.363 42.363 42.938 -0.575 RESID 27 (L): H 7.955 7.955 8.073 -0.118 RESID 28 (G): N 109.489 109.489 106.528 2.961 RESID 28 (G): C 174.510 174.510 174.765 -0.255 RESID 28 (G): CA 46.760 46.760 45.447 1.313 RESID 28 (G): H 7.768 7.768 8.316 -0.548 RESID 29 (L): N 118.747 118.747 119.785 -1.038 RESID 29 (L): HA 4.595 4.595 4.287 0.308 RESID 29 (L): C 175.604 175.604 176.465 -0.861 RESID 29 (L): CA 52.510 52.510 54.471 -1.961 RESID 29 (L): CB 45.600 45.600 42.442 3.158 RESID 29 (L): H 7.883 7.883 7.468 0.415 RESID 30 (D): N 119.300 119.300 119.585 -0.285 RESID 30 (D): HA 4.483 4.483 4.621 -0.138 RESID 30 (D): C 178.020 178.020 176.788 1.232 RESID 30 (D): CA 53.754 53.754 54.395 -0.641 RESID 30 (D): CB 41.508 41.508 41.307 0.201 RESID 30 (D): H 8.339 8.339 8.420 -0.081 RESID 31 (A): N 107.440 107.440 129.483 -22.043 RESID 31 (A): HA 3.628 3.628 3.935 -0.307 RESID 31 (A): C 178.446 178.446 178.981 -0.535 RESID 31 (A): CA 55.454 55.454 55.087 0.367 RESID 31 (A): CB 18.717 18.717 18.761 -0.044 RESID 31 (A): H 9.073 9.073 8.773 0.300 RESID 32 (A): N 117.027 117.027 120.473 -3.446 RESID 32 (A): HA 4.124 4.124 4.173 -0.049 RESID 32 (A): C 178.812 178.812 178.238 0.574 RESID 32 (A): CA 53.841 53.841 54.262 -0.421 RESID 32 (A): CB 18.597 18.597 18.262 0.335 RESID 32 (A): H 8.371 8.371 8.577 -0.206 RESID 33 (T): N 107.351 107.351 109.058 -1.707 RESID 33 (T): HA 4.314 4.314 4.612 -0.298 RESID 33 (T): C 174.256 174.256 174.371 -0.115 RESID 33 (T): CA 61.934 61.934 60.777 1.157 RESID 33 (T): CB 69.812 69.812 69.857 -0.045 RESID 33 (T): H 7.870 7.870 7.521 0.349 RESID 34 (I): N 122.110 122.110 122.978 -0.868 RESID 34 (I): HA 3.641 3.641 4.005 -0.364 RESID 34 (I): C 174.236 174.236 175.253 -1.017 RESID 34 (I): CA 60.686 60.686 62.474 -1.788 RESID 34 (I): CB 36.987 36.987 38.533 -1.546 RESID 34 (I): H 7.006 7.006 7.607 -0.601 RESID 35 (A): N 107.070 107.070 114.889 -7.819 RESID 35 (A): HA 4.763 4.763 4.449 0.314 RESID 35 (A): C 179.475 179.475 177.471 2.004 RESID 35 (A): CA 50.806 50.806 52.041 -1.234 RESID 35 (A): CB 20.294 20.294 18.700 1.594 RESID 35 (A): H 8.445 8.445 8.393 0.052 RESID 36 (T): N 112.131 112.131 113.459 -1.328 RESID 36 (T): HA 4.124 4.124 3.862 0.262 RESID 36 (T): C 173.072 173.072 175.116 -2.044 RESID 36 (T): CA 64.129 64.129 65.593 -1.464 RESID 36 (T): CB 67.363 67.363 68.787 -1.425 RESID 36 (T): H 9.005 9.005 8.476 0.529 RESID 37 (D): N 116.976 116.976 117.137 -0.161 RESID 37 (D): HA 4.752 4.752 4.587 0.165 RESID 37 (D): C 175.440 175.440 176.489 -1.049 RESID 37 (D): CA 52.265 52.265 54.141 -1.876 RESID 37 (D): CB 40.676 40.676 40.334 0.342 RESID 37 (D): H 8.599 8.599 8.320 0.279 RESID 38 (L): N 120.576 120.576 121.556 -0.980 RESID 38 (L): HA 4.966 4.966 4.613 0.353 RESID 38 (L): C 174.342 174.342 175.508 -1.166 RESID 38 (L): CA 51.765 51.765 52.137 -0.372 RESID 38 (L): CB 43.470 43.470 42.940 0.530 RESID 38 (L): H 6.888 6.888 7.120 -0.232 RESID 39 (P): HA 4.326 4.326 4.691 -0.365 RESID 39 (P): C 179.463 179.463 178.137 1.326 RESID 39 (P): CA 62.686 62.686 61.927 0.759 RESID 39 (P): CB 32.013 32.013 32.310 -0.297 RESID 40 (L): N 124.956 124.956 116.716 8.240 RESID 40 (L): HA 4.293 4.293 3.641 0.652 RESID 40 (L): C 179.437 179.437 178.062 1.375 RESID 40 (L): CA 57.933 57.933 57.158 0.775 RESID 40 (L): CB 42.555 42.555 39.501 3.054 RESID 40 (L): H 9.138 9.138 7.973 1.165 RESID 41 (T): N 110.392 110.392 110.025 0.367 RESID 41 (T): HA 4.291 4.291 3.932 0.359 RESID 41 (T): C 178.361 178.361 176.385 1.976 RESID 41 (T): CA 64.361 64.361 65.669 -1.308 RESID 41 (T): CB 68.141 68.141 67.810 0.331 RESID 41 (T): H 8.111 8.111 7.928 0.183 RESID 42 (S): N 119.740 119.740 117.251 2.489 RESID 42 (S): HA 4.271 4.271 4.065 0.206 RESID 42 (S): C 174.329 174.329 175.907 -1.578 RESID 42 (S): CA 61.374 61.374 60.704 0.670 RESID 42 (S): CB 62.709 62.709 62.933 -0.224 RESID 42 (S): H 8.185 8.185 7.492 0.693 RESID 43 (Y): N 118.040 118.040 119.231 -1.191 RESID 43 (Y): HA 4.684 4.684 4.357 0.327 RESID 43 (Y): C 175.130 175.130 176.597 -1.467 RESID 43 (Y): CA 57.491 57.491 57.203 0.289 RESID 43 (Y): CB 39.154 39.154 37.819 1.335 RESID 43 (Y): H 7.306 7.306 7.259 0.047 RESID 44 (G): N 128.440 128.440 107.596 20.844 RESID 44 (G): C 174.473 174.473 174.538 -0.065 RESID 44 (G): CA 44.749 44.749 45.807 -1.058 RESID 44 (G): H 7.581 7.581 8.219 -0.638 RESID 45 (L): N 119.632 119.632 118.147 1.485 RESID 45 (L): HA 4.062 4.062 4.435 -0.373 RESID 45 (L): C 174.242 174.242 176.493 -2.251 RESID 45 (L): CA 56.991 56.991 55.256 1.735 RESID 45 (L): CB 42.355 42.355 42.535 -0.180 RESID 45 (L): H 7.186 7.186 7.413 -0.227 RESID 46 (D): N 125.972 125.972 123.697 2.275 RESID 46 (D): HA 4.948 4.948 4.747 0.201 RESID 46 (D): C 176.681 176.681 177.293 -0.612 RESID 46 (D): CA 52.602 52.602 53.635 -1.033 RESID 46 (D): CB 42.627 42.627 42.174 0.453 RESID 46 (D): H 7.639 7.639 8.438 -0.799 RESID 47 (S): N 114.070 114.070 115.981 -1.911 RESID 47 (S): HA 4.258 4.258 4.413 -0.155 RESID 47 (S): C 175.752 175.752 175.967 -0.215 RESID 47 (S): CA 62.092 62.092 61.544 0.548 RESID 47 (S): CB 62.795 62.795 63.303 -0.509 RESID 47 (S): H 8.689 8.689 8.677 0.012 RESID 48 (V): N 122.568 122.568 119.902 2.666 RESID 48 (V): HA 3.718 3.718 3.900 -0.182 RESID 48 (V): C 179.567 179.567 176.950 2.617 RESID 48 (V): CA 66.184 66.184 64.820 1.364 RESID 48 (V): CB 31.441 31.441 31.532 -0.091 RESID 48 (V): H 7.601 7.601 8.103 -0.502 RESID 49 (Y): N 120.689 120.689 120.930 -0.241 RESID 49 (Y): HA 4.449 4.449 4.431 0.018 RESID 49 (Y): C 178.575 178.575 177.000 1.575 RESID 49 (Y): CA 60.553 60.553 60.620 -0.067 RESID 49 (Y): CB 38.878 38.878 38.633 0.245 RESID 49 (Y): H 8.656 8.656 7.735 0.921 RESID 50 (A): N 120.368 120.368 122.245 -1.877 RESID 50 (A): HA 3.755 3.755 3.838 -0.083 RESID 50 (A): C 178.950 178.950 179.300 -0.350 RESID 50 (A): CA 55.923 55.923 55.139 0.784 RESID 50 (A): CB 18.301 18.301 17.732 0.569 RESID 50 (A): H 8.610 8.610 7.799 0.811 RESID 51 (L): N 117.217 117.217 116.272 0.945 RESID 51 (L): HA 4.087 4.087 4.054 0.033 RESID 51 (L): C 179.836 179.836 178.589 1.247 RESID 51 (L): CA 57.982 57.982 58.194 -0.212 RESID 51 (L): CB 41.649 41.649 41.041 0.608 RESID 51 (L): H 7.777 7.777 7.629 0.148 RESID 52 (S): N 116.010 116.010 116.656 -0.646 RESID 52 (S): HA 4.322 4.322 4.016 0.306 RESID 52 (S): C 177.047 177.047 176.613 0.434 RESID 52 (S): CA 61.819 61.819 61.689 0.130 RESID 52 (S): CB 62.775 62.775 62.537 0.238 RESID 52 (S): H 7.698 7.698 7.678 0.020 RESID 53 (I): N 122.233 122.233 122.232 0.001 RESID 53 (I): HA 3.568 3.568 3.339 0.229 RESID 53 (I): C 177.401 177.401 177.389 0.012 RESID 53 (I): CA 64.772 64.772 65.081 -0.309 RESID 53 (I): CB 37.757 37.757 37.475 0.282 RESID 53 (I): H 8.123 8.123 7.682 0.441 RESID 54 (A): N 121.615 121.615 122.040 -0.425 RESID 54 (A): HA 3.903 3.903 3.861 0.042 RESID 54 (A): C 178.862 178.862 179.413 -0.551 RESID 54 (A): CA 55.935 55.935 55.383 0.552 RESID 54 (A): CB 17.757 17.757 17.758 -0.001 RESID 54 (A): H 8.237 8.237 8.227 0.010 RESID 55 (A): N 118.798 118.798 120.127 -1.329 RESID 55 (A): HA 4.294 4.294 4.063 0.231 RESID 55 (A): C 180.737 180.737 180.087 0.650 RESID 55 (A): CA 54.997 54.997 54.586 0.411 RESID 55 (A): CB 18.034 18.034 18.366 -0.331 RESID 55 (A): H 7.852 7.852 8.120 -0.268 RESID 56 (E): N 119.441 119.441 119.796 -0.355 RESID 56 (E): HA 4.307 4.307 4.254 0.053 RESID 56 (E): C 180.105 180.105 179.315 0.790 RESID 56 (E): CA 59.537 59.537 59.659 -0.122 RESID 56 (E): CB 29.437 29.437 29.546 -0.108 RESID 56 (E): H 7.884 7.884 7.724 0.160 RESID 57 (L): N 121.936 121.936 118.911 3.025 RESID 57 (L): HA 3.921 3.921 4.228 -0.307 RESID 57 (L): C 178.628 178.628 179.500 -0.872 RESID 57 (L): CA 58.266 58.266 58.268 -0.002 RESID 57 (L): CB 42.326 42.326 41.953 0.373 RESID 57 (L): H 8.620 8.620 8.723 -0.103 RESID 58 (E): N 119.453 119.453 118.142 1.311 RESID 58 (E): HA 4.021 4.021 4.096 -0.075 RESID 58 (E): C 179.471 179.471 179.000 0.471 RESID 58 (E): CA 59.998 59.998 58.778 1.220 RESID 58 (E): CB 29.703 29.703 29.004 0.699 RESID 58 (E): H 8.481 8.481 8.317 0.164 RESID 59 (D): N 117.533 117.533 120.730 -3.197 RESID 59 (D): HA 4.475 4.475 4.408 0.067 RESID 59 (D): C 177.832 177.832 178.700 -0.868 RESID 59 (D): CA 56.730 56.730 56.836 -0.106 RESID 59 (D): CB 41.579 41.579 40.788 0.791 RESID 59 (D): H 7.768 7.768 8.189 -0.421 RESID 60 (H): N 116.220 116.220 118.699 -2.479 RESID 60 (H): HA 4.407 4.407 4.379 0.028 RESID 60 (H): C 175.797 175.797 176.303 -0.506 RESID 60 (H): CA 58.155 58.155 58.891 -0.736 RESID 60 (H): CB 29.910 29.910 30.134 -0.224 RESID 60 (H): H 8.276 8.276 7.852 0.424 RESID 61 (L): N 115.186 115.186 117.409 -2.223 RESID 61 (L): HA 4.182 4.182 4.445 -0.263 RESID 61 (L): C 175.794 175.794 175.647 0.147 RESID 61 (L): CA 54.363 54.363 53.930 0.433 RESID 61 (L): CB 43.226 43.226 41.964 1.262 RESID 61 (L): H 8.210 8.210 7.396 0.814 RESID 62 (D): N 119.028 119.028 119.623 -0.595 RESID 62 (D): HA 4.429 4.429 4.310 0.119 RESID 62 (D): C 174.610 174.610 175.278 -0.668 RESID 62 (D): CA 54.914 54.914 55.749 -0.835 RESID 62 (D): CB 39.379 39.379 39.203 0.177 RESID 62 (D): H 8.019 8.019 7.626 0.393 RESID 63 (V): N 110.967 110.967 114.102 -3.135 RESID 63 (V): HA 4.526 4.526 4.491 0.035 RESID 63 (V): C 174.227 174.227 173.695 0.532 RESID 63 (V): CA 59.196 59.196 59.806 -0.610 RESID 63 (V): CB 35.518 35.518 35.608 -0.090 RESID 63 (V): H 7.394 7.394 7.550 -0.156 RESID 64 (S): N 116.252 116.252 117.289 -1.037 RESID 64 (S): HA 4.648 4.648 4.613 0.035 RESID 64 (S): C 174.091 174.091 173.857 0.234 RESID 64 (S): CA 57.416 57.416 57.580 -0.164 RESID 64 (S): CB 63.835 63.835 64.174 -0.339 RESID 64 (S): H 8.214 8.214 8.086 0.128 RESID 65 (L): N 125.917 125.917 124.573 1.344 RESID 65 (L): HA 4.548 4.548 4.673 -0.125 RESID 65 (L): C 175.819 175.819 176.688 -0.869 RESID 65 (L): CA 53.530 53.530 54.297 -0.767 RESID 65 (L): CB 44.310 44.310 43.360 0.950 RESID 65 (L): H 9.101 9.101 8.314 0.787 RESID 66 (D): N 124.439 124.439 121.363 3.076 RESID 66 (D): HA 4.812 4.812 5.002 -0.190 RESID 66 (D): C 175.761 175.761 175.363 0.398 RESID 66 (D): CA 51.788 51.788 51.251 0.537 RESID 66 (D): CB 42.170 42.170 42.263 -0.093 RESID 66 (D): H 8.514 8.514 8.064 0.450 RESID 67 (P): HA 4.215 4.215 4.255 -0.040 RESID 67 (P): C 177.725 177.725 178.407 -0.682 RESID 67 (P): CA 64.891 64.891 66.064 -1.173 RESID 67 (P): CB 32.124 32.124 31.932 0.192 RESID 68 (T): N 110.689 110.689 110.539 0.150 RESID 68 (T): HA 4.340 4.340 4.283 0.057 RESID 68 (T): C 175.675 175.675 176.077 -0.402 RESID 68 (T): CA 64.362 64.362 64.270 0.092 RESID 68 (T): CB 69.016 69.016 68.719 0.297 RESID 68 (T): H 8.459 8.459 8.189 0.270 RESID 69 (L): N 122.728 122.728 121.116 1.612 RESID 69 (L): HA 4.211 4.211 4.034 0.177 RESID 69 (L): C 178.891 178.891 177.740 1.151 RESID 69 (L): CA 58.293 58.293 57.189 1.104 RESID 69 (L): CB 42.727 42.727 42.173 0.554 RESID 69 (L): H 7.808 7.808 7.382 0.426 RESID 70 (I): N 115.781 115.781 118.340 -2.559 RESID 70 (I): HA 3.728 3.728 3.511 0.217 RESID 70 (I): C 175.998 175.998 177.043 -1.045 RESID 70 (I): CA 63.215 63.215 65.556 -2.341 RESID 70 (I): CB 37.580 37.580 37.774 -0.194 RESID 70 (I): H 7.651 7.651 8.097 -0.446 RESID 71 (W): N 118.548 118.548 115.637 2.911 RESID 71 (W): HA 4.501 4.501 4.436 0.065 RESID 71 (W): C 177.869 177.869 176.567 1.302 RESID 71 (W): CA 57.874 57.874 57.272 0.602 RESID 71 (W): CB 29.419 29.419 29.453 -0.034 RESID 71 (W): H 7.207 7.207 7.344 -0.137 RESID 72 (D): N 116.858 116.858 118.421 -1.563 RESID 72 (D): HA 4.465 4.465 4.653 -0.188 RESID 72 (D): C 176.148 176.148 176.844 -0.696 RESID 72 (D): CA 55.103 55.103 55.334 -0.231 RESID 72 (D): CB 40.701 40.701 41.684 -0.983 RESID 72 (D): H 8.070 8.070 7.929 0.141 RESID 73 (H): N 116.676 116.676 116.939 -0.263 RESID 73 (H): HA 4.967 4.967 5.038 -0.071 RESID 73 (H): C 171.662 171.662 173.847 -2.185 RESID 73 (H): CA 53.085 53.085 51.871 1.214 RESID 73 (H): CB 28.462 28.462 29.273 -0.811 RESID 73 (H): H 7.550 7.550 7.843 -0.293 RESID 74 (P): HA 4.744 4.744 4.396 0.348 RESID 74 (P): C 176.973 176.973 176.431 0.542 RESID 74 (P): CA 65.121 65.121 63.738 1.383 RESID 74 (P): CB 31.743 31.743 32.535 -0.792 RESID 75 (T): N 109.710 109.710 108.377 1.333 RESID 75 (T): HA 4.799 4.799 4.688 0.111 RESID 75 (T): C 174.104 174.104 174.971 -0.867 RESID 75 (T): CA 58.430 58.430 59.365 -0.935 RESID 75 (T): CB 71.148 71.148 71.930 -0.782 RESID 75 (T): H 7.495 7.495 7.331 0.164 RESID 76 (I): N 123.173 123.173 122.709 0.464 RESID 76 (I): HA 3.722 3.722 3.655 0.067 RESID 76 (I): C 179.258 179.258 177.262 1.996 RESID 76 (I): CA 65.894 65.894 65.964 -0.070 RESID 76 (I): CB 37.014 37.014 37.673 -0.659 RESID 76 (I): H 9.386 9.386 8.589 0.797 RESID 77 (D): N 123.849 123.849 119.981 3.868 RESID 77 (D): HA 4.338 4.338 4.179 0.159 RESID 77 (D): C 178.211 178.211 177.530 0.681 RESID 77 (D): CA 58.388 58.388 57.863 0.525 RESID 77 (D): CB 40.090 40.090 40.538 -0.448 RESID 77 (D): H 9.561 9.561 8.057 1.504 RESID 78 (A): N 123.718 123.718 121.670 2.048 RESID 78 (A): HA 4.183 4.183 3.963 0.220 RESID 78 (A): C 180.705 180.705 179.511 1.194 RESID 78 (A): CA 54.837 54.837 54.917 -0.080 RESID 78 (A): CB 18.918 18.918 18.615 0.303 RESID 78 (A): H 8.441 8.441 7.362 1.079 RESID 79 (L): N 121.699 121.699 119.537 2.162 RESID 79 (L): HA 3.955 3.955 4.028 -0.073 RESID 79 (L): C 178.243 178.243 179.153 -0.910 RESID 79 (L): CA 58.153 58.153 57.373 0.779 RESID 79 (L): CB 41.845 41.845 40.888 0.957 RESID 79 (L): H 8.961 8.961 8.240 0.721 RESID 80 (S): N 113.533 113.533 115.669 -2.136 RESID 80 (S): HA 4.477 4.477 4.204 0.273 RESID 80 (S): C 175.479 175.479 176.699 -1.220 RESID 80 (S): CA 58.342 58.342 62.736 -4.394 RESID 80 (S): CB 62.825 62.825 62.695 0.130 RESID 80 (S): H 8.573 8.573 9.087 -0.514 RESID 81 (T): N 117.244 117.244 118.741 -1.497 RESID 81 (T): HA 4.202 4.202 3.931 0.271 RESID 81 (T): C 176.420 176.420 176.046 0.374 RESID 81 (T): CA 68.943 68.943 66.654 2.289 RESID 81 (T): CB 66.779 66.779 68.370 -1.591 RESID 81 (T): H 7.717 7.717 7.927 -0.210 RESID 82 (A): N 123.805 123.805 123.841 -0.036 RESID 82 (A): HA 4.046 4.046 3.993 0.053 RESID 82 (A): C 180.264 180.264 179.177 1.087 RESID 82 (A): CA 54.738 54.738 55.098 -0.360 RESID 82 (A): CB 17.419 17.419 18.296 -0.877 RESID 82 (A): H 7.807 7.807 7.881 -0.074 RESID 83 (L): N 118.447 118.447 120.696 -2.249 RESID 83 (L): HA 3.924 3.924 4.149 -0.225 RESID 83 (L): C 178.602 178.602 179.040 -0.438 RESID 83 (L): CA 57.688 57.688 57.694 -0.006 RESID 83 (L): CB 42.501 42.501 41.142 1.359 RESID 83 (L): H 8.296 8.296 8.295 0.001 RESID 84 (V): N 117.009 117.009 117.684 -0.675 RESID 84 (V): HA 3.605 3.605 3.783 -0.178 RESID 84 (V): C 177.903 177.903 178.261 -0.358 RESID 84 (V): CA 66.418 66.418 65.078 1.340 RESID 84 (V): CB 31.357 31.357 31.354 0.003 RESID 84 (V): H 7.891 7.891 8.342 -0.451 RESID 85 (A): N 120.913 120.913 124.035 -3.122 RESID 85 (A): HA 4.170 4.170 3.982 0.188 RESID 85 (A): C 179.937 179.937 179.658 0.279 RESID 85 (A): CA 54.618 54.618 55.125 -0.507 RESID 85 (A): CB 18.111 18.111 18.290 -0.178 RESID 85 (A): H 7.479 7.479 7.860 -0.381 RESID 86 (E): N 116.850 116.850 117.553 -0.703 RESID 86 (E): HA 4.182 4.182 4.094 0.088 RESID 86 (E): C 178.085 178.085 177.685 0.400 RESID 86 (E): CA 57.388 57.388 58.584 -1.196 RESID 86 (E): CB 29.520 29.520 29.244 0.277 RESID 86 (E): H 7.705 7.705 7.807 -0.102 RESID 87 (L): N 119.107 119.107 117.237 1.870 RESID 87 (L): HA 4.188 4.188 4.337 -0.149 RESID 87 (L): C 177.554 177.554 176.726 0.828 RESID 87 (L): CA 56.027 56.027 54.849 1.178 RESID 87 (L): CB 42.003 42.003 43.133 -1.130 RESID 87 (L): H 7.832 7.832 7.519 0.313 RESID 88 (R): N 119.046 119.046 119.972 -0.926 RESID 88 (R): HA 4.336 4.336 4.451 -0.115 RESID 88 (R): C 176.360 176.360 175.846 0.514 RESID 88 (R): CA 56.529 56.529 55.690 0.839 RESID 88 (R): CB 30.599 30.599 30.950 -0.351 RESID 88 (R): H 7.922 7.922 7.905 0.017 RESID 89 (S): N 116.398 116.398 114.813 1.585 RESID 89 (S): HA 4.441 4.441 4.642 -0.201 RESID 89 (S): C 173.377 173.377 173.791 -0.414 RESID 89 (S): CA 58.396 58.396 57.918 0.478 RESID 89 (S): CB 64.055 64.055 63.072 0.983 RESID 89 (S): H 8.051 8.051 8.490 -0.439 N HA C CA CB H RESID 4 (S): -4.249 -0.130 0.492 0.139 -0.530 -0.272 RESID 5 (D): 0.697 0.058 1.346 -0.519 0.389 0.277 RESID 6 (L): -0.636 -0.277 1.309 0.965 -2.497 0.173 RESID 7 (S): -1.590 0.082 -0.186 -0.454 0.030 -0.152 RESID 8 (T): -2.948 0.318 0.254 -2.316 1.218 -0.654 RESID 9 (A): 2.870 -0.045 -0.318 0.808 -1.432 1.070 RESID 10 (P): ----- 0.034 0.702 0.403 -0.562 ----- RESID 11 (T): -4.977 -0.148 -0.494 -0.476 0.069 -0.064 RESID 12 (L): -1.588 -0.010 0.331 -0.221 0.745 -0.075 RESID 13 (D): -1.786 -0.028 -0.804 -0.063 0.873 -0.442 RESID 14 (S): -0.941 0.136 0.900 0.104 -0.374 0.062 RESID 15 (L): 1.533 -0.094 -0.704 0.682 1.550 0.249 RESID 16 (R): -0.813 -0.075 -0.587 1.665 0.730 0.255 RESID 17 (V): 0.136 -0.275 0.398 1.053 1.283 -0.199 RESID 18 (W): -1.109 -0.140 1.967 1.955 0.726 -0.099 RESID 19 (L): -1.255 1.398 -0.103 0.938 2.054 1.610 RESID 20 (V): 0.600 -0.246 -0.362 1.737 0.070 0.854 RESID 21 (D): -1.795 -0.113 0.559 -0.430 0.260 -0.987 RESID 22 (C): 2.388 -0.274 1.464 -1.201 -0.198 0.172 RESID 23 (V): -0.151 -0.265 -0.575 1.712 0.930 0.975 RESID 24 (A): -0.598 -0.278 0.393 0.651 -0.854 0.350 RESID 25 (G): 21.023 ----- 0.796 0.057 ----- 0.108 RESID 26 (H): -0.406 -0.001 -0.845 0.382 -1.026 0.002 RESID 27 (L): -1.730 -0.247 -1.342 -0.785 -0.575 -0.118 RESID 28 (G): 2.961 ----- -0.255 1.313 ----- -0.548 RESID 29 (L): -1.038 0.308 -0.861 -1.961 3.158 0.415 RESID 30 (D): -0.285 -0.138 1.232 -0.641 0.201 -0.081 RESID 31 (A): -22.043 -0.307 -0.535 0.367 -0.044 0.300 RESID 32 (A): -3.446 -0.049 0.574 -0.421 0.335 -0.206 RESID 33 (T): -1.707 -0.298 -0.115 1.157 -0.045 0.349 RESID 34 (I): -0.868 -0.364 -1.017 -1.788 -1.546 -0.601 RESID 35 (A): -7.819 0.314 2.004 -1.234 1.594 0.052 RESID 36 (T): -1.328 0.262 -2.044 -1.464 -1.425 0.529 RESID 37 (D): -0.161 0.165 -1.049 -1.876 0.342 0.279 RESID 38 (L): -0.980 0.353 -1.166 -0.372 0.530 -0.232 RESID 39 (P): ----- -0.365 1.326 0.759 -0.297 ----- RESID 40 (L): 8.240 0.652 1.375 0.775 3.054 1.165 RESID 41 (T): 0.367 0.359 1.976 -1.308 0.331 0.183 RESID 42 (S): 2.489 0.206 -1.578 0.670 -0.224 0.693 RESID 43 (Y): -1.191 0.327 -1.467 0.289 1.335 0.047 RESID 44 (G): 20.844 ----- -0.065 -1.058 ----- -0.638 RESID 45 (L): 1.485 -0.373 -2.251 1.735 -0.180 -0.227 RESID 46 (D): 2.275 0.201 -0.612 -1.033 0.453 -0.799 RESID 47 (S): -1.911 -0.155 -0.215 0.548 -0.509 0.012 RESID 48 (V): 2.666 -0.182 2.617 1.364 -0.091 -0.502 RESID 49 (Y): -0.241 0.018 1.575 -0.067 0.245 0.921 RESID 50 (A): -1.877 -0.083 -0.350 0.784 0.569 0.811 RESID 51 (L): 0.945 0.033 1.247 -0.212 0.608 0.148 RESID 52 (S): -0.646 0.306 0.434 0.130 0.238 0.020 RESID 53 (I): 0.001 0.229 0.012 -0.309 0.282 0.441 RESID 54 (A): -0.425 0.042 -0.551 0.552 -0.001 0.010 RESID 55 (A): -1.329 0.231 0.650 0.411 -0.331 -0.268 RESID 56 (E): -0.355 0.053 0.790 -0.122 -0.108 0.160 RESID 57 (L): 3.025 -0.307 -0.872 -0.002 0.373 -0.103 RESID 58 (E): 1.311 -0.075 0.471 1.220 0.699 0.164 RESID 59 (D): -3.197 0.067 -0.868 -0.106 0.791 -0.421 RESID 60 (H): -2.479 0.028 -0.506 -0.736 -0.224 0.424 RESID 61 (L): -2.223 -0.263 0.147 0.433 1.262 0.814 RESID 62 (D): -0.595 0.119 -0.668 -0.835 0.177 0.393 RESID 63 (V): -3.135 0.035 0.532 -0.610 -0.090 -0.156 RESID 64 (S): -1.037 0.035 0.234 -0.164 -0.339 0.128 RESID 65 (L): 1.344 -0.125 -0.869 -0.767 0.950 0.787 RESID 66 (D): 3.076 -0.190 0.398 0.537 -0.093 0.450 RESID 67 (P): ----- -0.040 -0.682 -1.173 0.192 ----- RESID 68 (T): 0.150 0.057 -0.402 0.092 0.297 0.270 RESID 69 (L): 1.612 0.177 1.151 1.104 0.554 0.426 RESID 70 (I): -2.559 0.217 -1.045 -2.341 -0.194 -0.446 RESID 71 (W): 2.911 0.065 1.302 0.602 -0.034 -0.137 RESID 72 (D): -1.563 -0.188 -0.696 -0.231 -0.983 0.141 RESID 73 (H): -0.263 -0.071 -2.185 1.214 -0.811 -0.293 RESID 74 (P): ----- 0.348 0.542 1.383 -0.792 ----- RESID 75 (T): 1.333 0.111 -0.867 -0.935 -0.782 0.164 RESID 76 (I): 0.464 0.067 1.996 -0.070 -0.659 0.797 RESID 77 (D): 3.868 0.159 0.681 0.525 -0.448 1.504 RESID 78 (A): 2.048 0.220 1.194 -0.080 0.303 1.079 RESID 79 (L): 2.162 -0.073 -0.910 0.779 0.957 0.721 RESID 80 (S): -2.136 0.273 -1.220 -4.394 0.130 -0.514 RESID 81 (T): -1.497 0.271 0.374 2.289 -1.591 -0.210 RESID 82 (A): -0.036 0.053 1.087 -0.360 -0.877 -0.074 RESID 83 (L): -2.249 -0.225 -0.438 -0.006 1.359 0.001 RESID 84 (V): -0.675 -0.178 -0.358 1.340 0.003 -0.451 RESID 85 (A): -3.122 0.188 0.279 -0.507 -0.178 -0.381 RESID 86 (E): -0.703 0.088 0.400 -1.196 0.277 -0.102 RESID 87 (L): 1.870 -0.149 0.828 1.178 -1.130 0.313 RESID 88 (R): -0.926 -0.115 0.514 0.839 -0.351 0.017 RESID 89 (S): 1.585 -0.201 -0.414 0.478 0.983 -0.439 DATA CS_STAT_INFO N RMS: 4.647 ppm Count: 82 Average Difference: 0.053 +/- 4.676 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 90 Average Difference: -0.038 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 1.017 ppm Count: 87 Average Difference: -0.078 +/- 1.020 ppm DATA CS_STAT_INFO CA RMS: 1.095 ppm Count: 87 Average Difference: -0.036 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 0.939 ppm Count: 84 Average Difference: -0.112 +/- 0.938 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 82 Average Difference: -0.127 +/- 0.510 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.433 4.433 4.785 -0.351 RESID 3 (M): C 176.329 176.329 175.515 0.814 RESID 3 (M): CA 55.845 55.845 54.926 0.919 RESID 3 (M): CB 32.364 32.364 33.962 -1.598 RESID 4 (S): N 116.189 116.189 116.985 -0.796 RESID 4 (S): HA 4.405 4.405 4.124 0.281 RESID 4 (S): C 174.319 174.319 173.997 0.322 RESID 4 (S): CA 58.848 58.848 60.139 -1.291 RESID 4 (S): CB 63.741 63.741 62.431 1.310 RESID 4 (S): H 8.371 8.371 8.496 -0.125 RESID 5 (D): N 121.631 121.631 120.415 1.216 RESID 5 (D): HA 4.631 4.631 4.279 0.352 RESID 5 (D): C 176.127 176.127 176.477 -0.350 RESID 5 (D): CA 54.410 54.410 55.545 -1.135 RESID 5 (D): CB 41.073 41.073 40.083 0.990 RESID 5 (D): H 8.350 8.350 8.580 -0.230 RESID 6 (L): N 122.230 122.230 118.102 4.128 RESID 6 (L): HA 4.325 4.325 3.766 0.559 RESID 6 (L): C 177.530 177.530 175.405 2.125 RESID 6 (L): CA 55.216 55.216 57.295 -2.079 RESID 6 (L): CB 41.936 41.936 41.128 0.808 RESID 6 (L): H 8.136 8.136 8.090 0.046 RESID 7 (S): N 117.472 117.472 111.212 6.260 RESID 7 (S): HA 4.394 4.394 4.540 -0.146 RESID 7 (S): C 174.615 174.615 174.359 0.256 RESID 7 (S): CA 58.950 58.950 58.156 0.794 RESID 7 (S): CB 63.710 63.710 63.525 0.185 RESID 7 (S): H 8.407 8.407 8.180 0.227 RESID 8 (T): N 113.875 113.875 118.167 -4.292 RESID 8 (T): HA 4.566 4.566 4.089 0.477 RESID 8 (T): C 173.995 173.995 174.415 -0.420 RESID 8 (T): CA 61.772 61.772 64.810 -3.038 RESID 8 (T): CB 69.595 69.595 69.145 0.450 RESID 8 (T): H 7.920 7.920 8.257 -0.337 RESID 9 (A): N 126.484 126.484 121.268 5.216 RESID 9 (A): HA 4.537 4.537 4.280 0.257 RESID 9 (A): C 174.855 174.855 174.919 -0.064 RESID 9 (A): CA 50.848 50.848 51.075 -0.227 RESID 9 (A): CB 18.062 18.062 18.290 -0.227 RESID 9 (A): H 8.177 8.177 7.875 0.302 RESID 10 (P): HA 4.538 4.538 4.460 0.078 RESID 10 (P): C 176.362 176.362 175.708 0.654 RESID 10 (P): CA 62.879 62.879 63.051 -0.172 RESID 10 (P): CB 31.840 31.840 32.227 -0.387 RESID 11 (T): N 110.399 110.399 117.965 -7.566 RESID 11 (T): HA 4.399 4.399 4.521 -0.122 RESID 11 (T): C 175.097 175.097 175.928 -0.831 RESID 11 (T): CA 60.273 60.273 60.586 -0.313 RESID 11 (T): CB 71.369 71.369 71.112 0.257 RESID 11 (T): H 7.945 7.945 8.537 -0.592 RESID 12 (L): N 122.488 122.488 124.134 -1.646 RESID 12 (L): HA 3.922 3.922 3.926 -0.004 RESID 12 (L): C 178.399 178.399 178.255 0.144 RESID 12 (L): CA 58.947 58.947 59.377 -0.430 RESID 12 (L): CB 42.006 42.006 41.355 0.651 RESID 12 (L): H 8.802 8.802 8.864 -0.062 RESID 13 (D): N 115.249 115.249 116.720 -1.471 RESID 13 (D): HA 4.406 4.406 4.460 -0.054 RESID 13 (D): C 178.443 178.443 179.065 -0.622 RESID 13 (D): CA 57.507 57.507 57.624 -0.117 RESID 13 (D): CB 40.704 40.704 39.703 1.001 RESID 13 (D): H 8.316 8.316 8.805 -0.489 RESID 14 (S): N 115.362 115.362 116.514 -1.152 RESID 14 (S): HA 4.327 4.327 4.285 0.042 RESID 14 (S): C 177.578 177.578 176.770 0.808 RESID 14 (S): CA 61.326 61.326 61.174 0.152 RESID 14 (S): CB 62.795 62.795 63.254 -0.459 RESID 14 (S): H 7.997 7.997 7.592 0.405 RESID 15 (L): N 125.243 125.243 123.376 1.867 RESID 15 (L): HA 4.354 4.354 4.346 0.008 RESID 15 (L): C 178.061 178.061 178.893 -0.832 RESID 15 (L): CA 57.951 57.951 57.712 0.239 RESID 15 (L): CB 42.171 42.171 41.555 0.616 RESID 15 (L): H 8.351 8.351 8.562 -0.211 RESID 16 (R): N 119.501 119.501 119.980 -0.479 RESID 16 (R): HA 3.894 3.894 3.891 0.003 RESID 16 (R): C 177.873 177.873 178.351 -0.478 RESID 16 (R): CA 61.062 61.062 59.572 1.490 RESID 16 (R): CB 30.629 30.629 30.007 0.622 RESID 16 (R): H 8.492 8.492 8.258 0.234 RESID 17 (V): N 116.369 116.369 115.949 0.420 RESID 17 (V): HA 3.625 3.625 3.806 -0.181 RESID 17 (V): C 177.909 177.909 177.640 0.269 RESID 17 (V): CA 66.311 66.311 65.288 1.023 RESID 17 (V): CB 32.004 32.004 30.725 1.279 RESID 17 (V): H 7.669 7.669 7.837 -0.168 RESID 18 (W): N 120.931 120.931 121.950 -1.019 RESID 18 (W): HA 4.105 4.105 4.293 -0.188 RESID 18 (W): C 179.322 179.322 177.458 1.864 RESID 18 (W): CA 62.090 62.090 59.937 2.153 RESID 18 (W): CB 29.281 29.281 28.708 0.573 RESID 18 (W): H 7.897 7.897 8.125 -0.228 RESID 19 (L): N 119.716 119.716 120.908 -1.192 RESID 19 (L): HA 3.792 3.792 2.286 1.506 RESID 19 (L): C 178.608 178.608 178.595 0.013 RESID 19 (L): CA 58.306 58.306 57.178 1.128 RESID 19 (L): CB 43.542 43.542 41.394 2.148 RESID 19 (L): H 9.081 9.081 7.442 1.639 RESID 20 (V): N 120.030 120.030 118.944 1.086 RESID 20 (V): HA 3.255 3.255 3.441 -0.186 RESID 20 (V): C 177.019 177.019 177.013 0.006 RESID 20 (V): CA 67.717 67.717 66.776 0.941 RESID 20 (V): CB 31.267 31.267 31.877 -0.610 RESID 20 (V): H 8.352 8.352 7.650 0.702 RESID 21 (D): N 118.576 118.576 119.634 -1.058 RESID 21 (D): HA 4.194 4.194 4.223 -0.029 RESID 21 (D): C 179.001 179.001 177.805 1.196 RESID 21 (D): CA 57.423 57.423 57.729 -0.306 RESID 21 (D): CB 40.153 40.153 40.462 -0.309 RESID 21 (D): H 7.483 7.483 8.317 -0.834 RESID 22 (C): N 121.824 121.824 118.013 3.811 RESID 22 (C): HA 3.764 3.764 3.966 -0.202 RESID 22 (C): C 178.089 178.089 176.570 1.519 RESID 22 (C): CA 61.882 61.882 63.001 -1.119 RESID 22 (C): CB 26.883 26.883 27.028 -0.145 RESID 22 (C): H 8.203 8.203 8.089 0.114 RESID 23 (V): N 120.075 120.075 120.653 -0.578 RESID 23 (V): HA 3.355 3.355 3.542 -0.187 RESID 23 (V): C 177.280 177.280 177.861 -0.581 RESID 23 (V): CA 67.315 67.315 65.724 1.591 RESID 23 (V): CB 31.574 31.574 30.388 1.186 RESID 23 (V): H 8.716 8.716 7.733 0.983 RESID 24 (A): N 121.336 121.336 122.768 -1.432 RESID 24 (A): HA 3.617 3.617 3.838 -0.221 RESID 24 (A): C 180.241 180.241 179.506 0.735 RESID 24 (A): CA 56.165 56.165 55.408 0.757 RESID 24 (A): CB 17.269 17.269 18.125 -0.857 RESID 24 (A): H 8.720 8.720 8.365 0.355 RESID 25 (G): N 127.230 127.230 106.547 20.683 RESID 25 (G): C 176.751 176.751 176.052 0.699 RESID 25 (G): CA 46.725 46.725 46.741 -0.016 RESID 25 (G): H 7.999 7.999 7.954 0.045 RESID 26 (H): N 118.391 118.391 120.606 -2.215 RESID 26 (H): HA 4.320 4.320 4.305 0.015 RESID 26 (H): C 176.194 176.194 176.753 -0.559 RESID 26 (H): CA 59.195 59.195 58.343 0.852 RESID 26 (H): CB 29.148 29.148 29.677 -0.529 RESID 26 (H): H 7.777 7.777 7.904 -0.127 RESID 27 (L): N 115.175 115.175 116.734 -1.559 RESID 27 (L): HA 4.050 4.050 3.851 0.199 RESID 27 (L): C 176.896 176.896 177.741 -0.845 RESID 27 (L): CA 54.956 54.956 55.642 -0.686 RESID 27 (L): CB 42.363 42.363 43.142 -0.779 RESID 27 (L): H 7.955 7.955 8.248 -0.293 RESID 28 (G): N 109.489 109.489 106.340 3.149 RESID 28 (G): C 174.510 174.510 174.744 -0.234 RESID 28 (G): CA 46.760 46.760 45.241 1.519 RESID 28 (G): H 7.768 7.768 8.205 -0.437 RESID 29 (L): N 118.747 118.747 120.156 -1.409 RESID 29 (L): HA 4.595 4.595 4.305 0.290 RESID 29 (L): C 175.604 175.604 176.292 -0.688 RESID 29 (L): CA 52.510 52.510 54.421 -1.911 RESID 29 (L): CB 45.600 45.600 42.418 3.182 RESID 29 (L): H 7.883 7.883 7.420 0.463 RESID 30 (D): N 119.300 119.300 119.473 -0.173 RESID 30 (D): HA 4.483 4.483 4.627 -0.144 RESID 30 (D): C 178.020 178.020 176.899 1.121 RESID 30 (D): CA 53.754 53.754 53.345 0.409 RESID 30 (D): CB 41.508 41.508 42.792 -1.284 RESID 30 (D): H 8.339 8.339 8.449 -0.110 RESID 31 (A): N 107.440 107.440 130.159 -22.719 RESID 31 (A): HA 3.628 3.628 4.013 -0.385 RESID 31 (A): C 178.446 178.446 178.549 -0.103 RESID 31 (A): CA 55.454 55.454 54.825 0.629 RESID 31 (A): CB 18.717 18.717 18.760 -0.043 RESID 31 (A): H 9.073 9.073 8.753 0.320 RESID 32 (A): N 117.027 117.027 118.688 -1.661 RESID 32 (A): HA 4.124 4.124 4.189 -0.065 RESID 32 (A): C 178.812 178.812 178.116 0.696 RESID 32 (A): CA 53.841 53.841 54.057 -0.216 RESID 32 (A): CB 18.597 18.597 19.059 -0.462 RESID 32 (A): H 8.371 8.371 7.919 0.452 RESID 33 (T): N 107.351 107.351 108.352 -1.001 RESID 33 (T): HA 4.314 4.314 4.628 -0.314 RESID 33 (T): C 174.256 174.256 174.307 -0.051 RESID 33 (T): CA 61.934 61.934 60.678 1.256 RESID 33 (T): CB 69.812 69.812 70.010 -0.198 RESID 33 (T): H 7.870 7.870 7.548 0.322 RESID 34 (I): N 122.110 122.110 122.713 -0.603 RESID 34 (I): HA 3.641 3.641 4.074 -0.433 RESID 34 (I): C 174.236 174.236 175.153 -0.917 RESID 34 (I): CA 60.686 60.686 62.046 -1.360 RESID 34 (I): CB 36.987 36.987 38.680 -1.693 RESID 34 (I): H 7.006 7.006 7.553 -0.547 RESID 35 (A): N 107.070 107.070 115.090 -8.020 RESID 35 (A): HA 4.763 4.763 4.465 0.298 RESID 35 (A): C 179.475 179.475 178.361 1.114 RESID 35 (A): CA 50.806 50.806 52.235 -1.429 RESID 35 (A): CB 20.294 20.294 18.688 1.606 RESID 35 (A): H 8.445 8.445 8.398 0.047 RESID 36 (T): N 112.131 112.131 115.225 -3.094 RESID 36 (T): HA 4.124 4.124 3.853 0.271 RESID 36 (T): C 173.072 173.072 174.543 -1.471 RESID 36 (T): CA 64.129 64.129 65.978 -1.849 RESID 36 (T): CB 67.363 67.363 68.670 -1.307 RESID 36 (T): H 9.005 9.005 8.549 0.456 RESID 37 (D): N 116.976 116.976 118.187 -1.211 RESID 37 (D): HA 4.752 4.752 4.824 -0.072 RESID 37 (D): C 175.440 175.440 175.684 -0.244 RESID 37 (D): CA 52.265 52.265 52.926 -0.661 RESID 37 (D): CB 40.676 40.676 39.875 0.801 RESID 37 (D): H 8.599 8.599 8.489 0.110 RESID 38 (L): N 120.576 120.576 120.742 -0.166 RESID 38 (L): HA 4.966 4.966 4.776 0.190 RESID 38 (L): C 174.342 174.342 174.552 -0.210 RESID 38 (L): CA 51.765 51.765 51.742 0.023 RESID 38 (L): CB 43.470 43.470 45.087 -1.617 RESID 38 (L): H 6.888 6.888 8.211 -1.323 RESID 39 (P): HA 4.326 4.326 4.758 -0.432 RESID 39 (P): C 179.463 179.463 178.074 1.389 RESID 39 (P): CA 62.686 62.686 61.949 0.737 RESID 39 (P): CB 32.013 32.013 32.429 -0.416 RESID 40 (L): N 124.956 124.956 115.955 9.001 RESID 40 (L): HA 4.293 4.293 3.852 0.441 RESID 40 (L): C 179.437 179.437 178.377 1.060 RESID 40 (L): CA 57.933 57.933 57.529 0.404 RESID 40 (L): CB 42.555 42.555 40.548 2.006 RESID 40 (L): H 9.138 9.138 8.016 1.122 RESID 41 (T): N 110.392 110.392 111.360 -0.968 RESID 41 (T): HA 4.291 4.291 3.925 0.366 RESID 41 (T): C 178.361 178.361 176.722 1.639 RESID 41 (T): CA 64.361 64.361 65.395 -1.034 RESID 41 (T): CB 68.141 68.141 68.168 -0.028 RESID 41 (T): H 8.111 8.111 8.134 -0.023 RESID 42 (S): N 119.740 119.740 118.049 1.691 RESID 42 (S): HA 4.271 4.271 4.020 0.251 RESID 42 (S): C 174.329 174.329 176.381 -2.052 RESID 42 (S): CA 61.374 61.374 61.027 0.347 RESID 42 (S): CB 62.709 62.709 62.877 -0.168 RESID 42 (S): H 8.185 8.185 7.705 0.480 RESID 43 (Y): N 118.040 118.040 118.791 -0.751 RESID 43 (Y): HA 4.684 4.684 4.264 0.420 RESID 43 (Y): C 175.130 175.130 176.626 -1.496 RESID 43 (Y): CA 57.491 57.491 57.730 -0.239 RESID 43 (Y): CB 39.154 39.154 37.902 1.252 RESID 43 (Y): H 7.306 7.306 7.265 0.041 RESID 44 (G): N 128.440 128.440 107.511 20.929 RESID 44 (G): C 174.473 174.473 174.392 0.081 RESID 44 (G): CA 44.749 44.749 45.782 -1.033 RESID 44 (G): H 7.581 7.581 8.308 -0.727 RESID 45 (L): N 119.632 119.632 118.053 1.579 RESID 45 (L): HA 4.062 4.062 4.715 -0.653 RESID 45 (L): C 174.242 174.242 176.348 -2.106 RESID 45 (L): CA 56.991 56.991 54.767 2.224 RESID 45 (L): CB 42.355 42.355 43.032 -0.677 RESID 45 (L): H 7.186 7.186 7.330 -0.144 RESID 46 (D): N 125.972 125.972 123.927 2.045 RESID 46 (D): HA 4.948 4.948 4.809 0.139 RESID 46 (D): C 176.681 176.681 177.628 -0.947 RESID 46 (D): CA 52.602 52.602 53.674 -1.072 RESID 46 (D): CB 42.627 42.627 42.281 0.346 RESID 46 (D): H 7.639 7.639 8.901 -1.262 RESID 47 (S): N 114.070 114.070 116.061 -1.991 RESID 47 (S): HA 4.258 4.258 4.451 -0.193 RESID 47 (S): C 175.752 175.752 176.401 -0.649 RESID 47 (S): CA 62.092 62.092 61.471 0.621 RESID 47 (S): CB 62.795 62.795 63.409 -0.614 RESID 47 (S): H 8.689 8.689 8.734 -0.045 RESID 48 (V): N 122.568 122.568 121.758 0.810 RESID 48 (V): HA 3.718 3.718 3.697 0.021 RESID 48 (V): C 179.567 179.567 176.071 3.496 RESID 48 (V): CA 66.184 66.184 64.760 1.424 RESID 48 (V): CB 31.441 31.441 31.547 -0.105 RESID 48 (V): H 7.601 7.601 7.932 -0.331 RESID 49 (Y): N 120.689 120.689 117.819 2.870 RESID 49 (Y): HA 4.449 4.449 4.391 0.058 RESID 49 (Y): C 178.575 178.575 177.064 1.511 RESID 49 (Y): CA 60.553 60.553 60.744 -0.191 RESID 49 (Y): CB 38.878 38.878 37.534 1.344 RESID 49 (Y): H 8.656 8.656 7.829 0.827 RESID 50 (A): N 120.368 120.368 123.713 -3.345 RESID 50 (A): HA 3.755 3.755 3.872 -0.117 RESID 50 (A): C 178.950 178.950 179.417 -0.467 RESID 50 (A): CA 55.923 55.923 55.262 0.661 RESID 50 (A): CB 18.301 18.301 17.698 0.603 RESID 50 (A): H 8.610 8.610 8.275 0.335 RESID 51 (L): N 117.217 117.217 115.871 1.346 RESID 51 (L): HA 4.087 4.087 4.032 0.055 RESID 51 (L): C 179.836 179.836 179.018 0.818 RESID 51 (L): CA 57.982 57.982 58.329 -0.347 RESID 51 (L): CB 41.649 41.649 41.109 0.540 RESID 51 (L): H 7.777 7.777 7.615 0.162 RESID 52 (S): N 116.010 116.010 115.200 0.810 RESID 52 (S): HA 4.322 4.322 4.128 0.194 RESID 52 (S): C 177.047 177.047 176.628 0.419 RESID 52 (S): CA 61.819 61.819 61.464 0.355 RESID 52 (S): CB 62.775 62.775 63.283 -0.508 RESID 52 (S): H 7.698 7.698 7.476 0.222 RESID 53 (I): N 122.233 122.233 121.793 0.440 RESID 53 (I): HA 3.568 3.568 3.670 -0.102 RESID 53 (I): C 177.401 177.401 177.610 -0.209 RESID 53 (I): CA 64.772 64.772 64.379 0.393 RESID 53 (I): CB 37.757 37.757 36.837 0.920 RESID 53 (I): H 8.123 8.123 8.894 -0.771 RESID 54 (A): N 121.615 121.615 121.856 -0.241 RESID 54 (A): HA 3.903 3.903 3.900 0.003 RESID 54 (A): C 178.862 178.862 179.386 -0.524 RESID 54 (A): CA 55.935 55.935 55.382 0.553 RESID 54 (A): CB 17.757 17.757 17.812 -0.055 RESID 54 (A): H 8.237 8.237 8.112 0.125 RESID 55 (A): N 118.798 118.798 120.624 -1.826 RESID 55 (A): HA 4.294 4.294 4.246 0.048 RESID 55 (A): C 180.737 180.737 179.648 1.089 RESID 55 (A): CA 54.997 54.997 54.473 0.524 RESID 55 (A): CB 18.034 18.034 18.401 -0.367 RESID 55 (A): H 7.852 7.852 7.794 0.058 RESID 56 (E): N 119.441 119.441 120.296 -0.855 RESID 56 (E): HA 4.307 4.307 4.057 0.250 RESID 56 (E): C 180.105 180.105 178.805 1.300 RESID 56 (E): CA 59.537 59.537 59.116 0.421 RESID 56 (E): CB 29.437 29.437 29.763 -0.326 RESID 56 (E): H 7.884 7.884 8.041 -0.157 RESID 57 (L): N 121.936 121.936 118.731 3.205 RESID 57 (L): HA 3.921 3.921 3.931 -0.010 RESID 57 (L): C 178.628 178.628 179.596 -0.968 RESID 57 (L): CA 58.266 58.266 58.371 -0.105 RESID 57 (L): CB 42.326 42.326 41.979 0.347 RESID 57 (L): H 8.620 8.620 8.510 0.110 RESID 58 (E): N 119.453 119.453 118.478 0.975 RESID 58 (E): HA 4.021 4.021 3.894 0.127 RESID 58 (E): C 179.471 179.471 178.909 0.562 RESID 58 (E): CA 59.998 59.998 59.321 0.677 RESID 58 (E): CB 29.703 29.703 28.548 1.155 RESID 58 (E): H 8.481 8.481 8.120 0.361 RESID 59 (D): N 117.533 117.533 119.302 -1.769 RESID 59 (D): HA 4.475 4.475 4.466 0.009 RESID 59 (D): C 177.832 177.832 178.252 -0.420 RESID 59 (D): CA 56.730 56.730 56.718 0.012 RESID 59 (D): CB 41.579 41.579 40.596 0.983 RESID 59 (D): H 7.768 7.768 8.062 -0.294 RESID 60 (H): N 116.220 116.220 117.434 -1.214 RESID 60 (H): HA 4.407 4.407 4.366 0.041 RESID 60 (H): C 175.797 175.797 176.756 -0.959 RESID 60 (H): CA 58.155 58.155 58.145 0.010 RESID 60 (H): CB 29.910 29.910 29.780 0.130 RESID 60 (H): H 8.276 8.276 8.286 -0.010 RESID 61 (L): N 115.186 115.186 118.606 -3.420 RESID 61 (L): HA 4.182 4.182 4.088 0.094 RESID 61 (L): C 175.794 175.794 176.774 -0.980 RESID 61 (L): CA 54.363 54.363 56.105 -1.742 RESID 61 (L): CB 43.226 43.226 42.208 1.018 RESID 61 (L): H 8.210 8.210 7.422 0.788 RESID 62 (D): N 119.028 119.028 115.438 3.590 RESID 62 (D): HA 4.429 4.429 4.358 0.071 RESID 62 (D): C 174.610 174.610 174.630 -0.020 RESID 62 (D): CA 54.914 54.914 54.868 0.046 RESID 62 (D): CB 39.379 39.379 38.900 0.479 RESID 62 (D): H 8.019 8.019 8.519 -0.500 RESID 63 (V): N 110.967 110.967 112.423 -1.456 RESID 63 (V): HA 4.526 4.526 4.489 0.037 RESID 63 (V): C 174.227 174.227 173.944 0.283 RESID 63 (V): CA 59.196 59.196 60.473 -1.277 RESID 63 (V): CB 35.518 35.518 34.854 0.664 RESID 63 (V): H 7.394 7.394 7.509 -0.115 RESID 64 (S): N 116.252 116.252 115.417 0.835 RESID 64 (S): HA 4.648 4.648 4.764 -0.116 RESID 64 (S): C 174.091 174.091 174.412 -0.321 RESID 64 (S): CA 57.416 57.416 56.767 0.649 RESID 64 (S): CB 63.835 63.835 63.645 0.190 RESID 64 (S): H 8.214 8.214 8.223 -0.009 RESID 65 (L): N 125.917 125.917 126.485 -0.568 RESID 65 (L): HA 4.548 4.548 4.785 -0.237 RESID 65 (L): C 175.819 175.819 176.122 -0.303 RESID 65 (L): CA 53.530 53.530 53.808 -0.278 RESID 65 (L): CB 44.310 44.310 43.553 0.757 RESID 65 (L): H 9.101 9.101 8.391 0.710 RESID 66 (D): N 124.439 124.439 119.922 4.517 RESID 66 (D): HA 4.812 4.812 5.038 -0.226 RESID 66 (D): C 175.761 175.761 175.911 -0.150 RESID 66 (D): CA 51.788 51.788 51.972 -0.184 RESID 66 (D): CB 42.170 42.170 42.548 -0.378 RESID 66 (D): H 8.514 8.514 8.385 0.129 RESID 67 (P): HA 4.215 4.215 4.332 -0.117 RESID 67 (P): C 177.725 177.725 178.417 -0.692 RESID 67 (P): CA 64.891 64.891 65.539 -0.648 RESID 67 (P): CB 32.124 32.124 31.920 0.204 RESID 68 (T): N 110.689 110.689 109.532 1.157 RESID 68 (T): HA 4.340 4.340 4.219 0.121 RESID 68 (T): C 175.675 175.675 176.017 -0.342 RESID 68 (T): CA 64.362 64.362 64.589 -0.227 RESID 68 (T): CB 69.016 69.016 68.857 0.159 RESID 68 (T): H 8.459 8.459 8.232 0.227 RESID 69 (L): N 122.728 122.728 121.140 1.588 RESID 69 (L): HA 4.211 4.211 4.095 0.116 RESID 69 (L): C 178.891 178.891 177.554 1.337 RESID 69 (L): CA 58.293 58.293 57.191 1.102 RESID 69 (L): CB 42.727 42.727 42.138 0.589 RESID 69 (L): H 7.808 7.808 7.480 0.328 RESID 70 (I): N 115.781 115.781 118.842 -3.061 RESID 70 (I): HA 3.728 3.728 3.559 0.169 RESID 70 (I): C 175.998 175.998 177.073 -1.075 RESID 70 (I): CA 63.215 63.215 65.490 -2.275 RESID 70 (I): CB 37.580 37.580 37.877 -0.297 RESID 70 (I): H 7.651 7.651 7.499 0.152 RESID 71 (W): N 118.548 118.548 115.710 2.838 RESID 71 (W): HA 4.501 4.501 4.438 0.063 RESID 71 (W): C 177.869 177.869 176.515 1.354 RESID 71 (W): CA 57.874 57.874 57.350 0.524 RESID 71 (W): CB 29.419 29.419 29.503 -0.084 RESID 71 (W): H 7.207 7.207 7.424 -0.217 RESID 72 (D): N 116.858 116.858 119.051 -2.193 RESID 72 (D): HA 4.465 4.465 4.654 -0.189 RESID 72 (D): C 176.148 176.148 177.057 -0.909 RESID 72 (D): CA 55.103 55.103 55.500 -0.397 RESID 72 (D): CB 40.701 40.701 41.504 -0.803 RESID 72 (D): H 8.070 8.070 7.620 0.450 RESID 73 (H): N 116.676 116.676 118.174 -1.498 RESID 73 (H): HA 4.967 4.967 5.014 -0.047 RESID 73 (H): C 171.662 171.662 173.736 -2.074 RESID 73 (H): CA 53.085 53.085 52.143 0.942 RESID 73 (H): CB 28.462 28.462 28.269 0.193 RESID 73 (H): H 7.550 7.550 7.741 -0.191 RESID 74 (P): HA 4.744 4.744 4.391 0.353 RESID 74 (P): C 176.973 176.973 176.836 0.137 RESID 74 (P): CA 65.121 65.121 63.831 1.290 RESID 74 (P): CB 31.743 31.743 32.675 -0.932 RESID 75 (T): N 109.710 109.710 109.314 0.396 RESID 75 (T): HA 4.799 4.799 4.636 0.163 RESID 75 (T): C 174.104 174.104 174.785 -0.681 RESID 75 (T): CA 58.430 58.430 59.238 -0.808 RESID 75 (T): CB 71.148 71.148 72.308 -1.160 RESID 75 (T): H 7.495 7.495 7.397 0.098 RESID 76 (I): N 123.173 123.173 121.491 1.682 RESID 76 (I): HA 3.722 3.722 3.823 -0.101 RESID 76 (I): C 179.258 179.258 177.454 1.804 RESID 76 (I): CA 65.894 65.894 62.661 3.233 RESID 76 (I): CB 37.014 37.014 36.450 0.564 RESID 76 (I): H 9.386 9.386 8.791 0.595 RESID 77 (D): N 123.849 123.849 120.194 3.655 RESID 77 (D): HA 4.338 4.338 4.178 0.160 RESID 77 (D): C 178.211 178.211 177.837 0.374 RESID 77 (D): CA 58.388 58.388 57.958 0.430 RESID 77 (D): CB 40.090 40.090 40.848 -0.758 RESID 77 (D): H 9.561 9.561 8.406 1.155 RESID 78 (A): N 123.718 123.718 122.465 1.253 RESID 78 (A): HA 4.183 4.183 4.003 0.180 RESID 78 (A): C 180.705 180.705 179.765 0.940 RESID 78 (A): CA 54.837 54.837 54.737 0.100 RESID 78 (A): CB 18.918 18.918 18.418 0.500 RESID 78 (A): H 8.441 8.441 7.504 0.937 RESID 79 (L): N 121.699 121.699 119.986 1.713 RESID 79 (L): HA 3.955 3.955 4.050 -0.095 RESID 79 (L): C 178.243 178.243 179.122 -0.879 RESID 79 (L): CA 58.153 58.153 57.612 0.541 RESID 79 (L): CB 41.845 41.845 40.699 1.146 RESID 79 (L): H 8.961 8.961 8.050 0.911 RESID 80 (S): N 113.533 113.533 114.301 -0.768 RESID 80 (S): HA 4.477 4.477 4.261 0.216 RESID 80 (S): C 175.479 175.479 176.803 -1.324 RESID 80 (S): CA 58.342 58.342 61.953 -3.611 RESID 80 (S): CB 62.825 62.825 62.847 -0.022 RESID 80 (S): H 8.573 8.573 8.884 -0.311 RESID 81 (T): N 117.244 117.244 119.071 -1.827 RESID 81 (T): HA 4.202 4.202 3.879 0.323 RESID 81 (T): C 176.420 176.420 176.503 -0.083 RESID 81 (T): CA 68.943 68.943 66.899 2.044 RESID 81 (T): CB 66.779 66.779 68.650 -1.871 RESID 81 (T): H 7.717 7.717 7.982 -0.265 RESID 82 (A): N 123.805 123.805 124.091 -0.286 RESID 82 (A): HA 4.046 4.046 4.127 -0.081 RESID 82 (A): C 180.264 180.264 179.264 1.000 RESID 82 (A): CA 54.738 54.738 54.946 -0.208 RESID 82 (A): CB 17.419 17.419 18.148 -0.729 RESID 82 (A): H 7.807 7.807 8.162 -0.355 RESID 83 (L): N 118.447 118.447 119.961 -1.514 RESID 83 (L): HA 3.924 3.924 4.063 -0.139 RESID 83 (L): C 178.602 178.602 179.494 -0.892 RESID 83 (L): CA 57.688 57.688 57.561 0.127 RESID 83 (L): CB 42.501 42.501 42.281 0.220 RESID 83 (L): H 8.296 8.296 8.152 0.144 RESID 84 (V): N 117.009 117.009 118.952 -1.943 RESID 84 (V): HA 3.605 3.605 3.723 -0.118 RESID 84 (V): C 177.903 177.903 177.515 0.388 RESID 84 (V): CA 66.418 66.418 65.085 1.333 RESID 84 (V): CB 31.357 31.357 31.240 0.117 RESID 84 (V): H 7.891 7.891 8.559 -0.668 RESID 85 (A): N 120.913 120.913 122.341 -1.428 RESID 85 (A): HA 4.170 4.170 4.058 0.112 RESID 85 (A): C 179.937 179.937 179.769 0.168 RESID 85 (A): CA 54.618 54.618 55.248 -0.631 RESID 85 (A): CB 18.111 18.111 18.245 -0.134 RESID 85 (A): H 7.479 7.479 7.806 -0.327 RESID 86 (E): N 116.850 116.850 116.876 -0.026 RESID 86 (E): HA 4.182 4.182 4.047 0.135 RESID 86 (E): C 178.085 178.085 177.280 0.805 RESID 86 (E): CA 57.388 57.388 58.379 -0.991 RESID 86 (E): CB 29.520 29.520 29.040 0.480 RESID 86 (E): H 7.705 7.705 7.803 -0.098 RESID 87 (L): N 119.107 119.107 115.922 3.185 RESID 87 (L): HA 4.188 4.188 4.413 -0.225 RESID 87 (L): C 177.554 177.554 177.773 -0.219 RESID 87 (L): CA 56.027 56.027 55.068 0.959 RESID 87 (L): CB 42.003 42.003 42.475 -0.472 RESID 87 (L): H 7.832 7.832 7.748 0.084 RESID 88 (R): N 119.046 119.046 117.994 1.052 RESID 88 (R): HA 4.336 4.336 4.311 0.025 RESID 88 (R): C 176.360 176.360 177.400 -1.040 RESID 88 (R): CA 56.529 56.529 56.695 -0.166 RESID 88 (R): CB 30.599 30.599 30.191 0.408 RESID 88 (R): H 7.922 7.922 8.079 -0.157 RESID 89 (S): N 116.398 116.398 115.079 1.319 RESID 89 (S): HA 4.441 4.441 4.517 -0.076 RESID 89 (S): C 173.377 173.377 173.312 0.065 RESID 89 (S): CA 58.396 58.396 57.100 1.296 RESID 89 (S): CB 64.055 64.055 62.834 1.221 RESID 89 (S): H 8.051 8.051 7.623 0.428 N HA C CA CB H RESID 4 (S): -0.796 0.281 0.322 -1.291 1.310 -0.125 RESID 5 (D): 1.216 0.352 -0.350 -1.135 0.990 -0.230 RESID 6 (L): 4.128 0.559 2.125 -2.079 0.808 0.046 RESID 7 (S): 6.260 -0.146 0.256 0.794 0.185 0.227 RESID 8 (T): -4.292 0.477 -0.420 -3.038 0.450 -0.337 RESID 9 (A): 5.216 0.257 -0.064 -0.227 -0.227 0.302 RESID 10 (P): ----- 0.078 0.654 -0.172 -0.387 ----- RESID 11 (T): -7.566 -0.122 -0.831 -0.313 0.257 -0.592 RESID 12 (L): -1.646 -0.004 0.144 -0.430 0.651 -0.062 RESID 13 (D): -1.471 -0.054 -0.622 -0.117 1.001 -0.489 RESID 14 (S): -1.152 0.042 0.808 0.152 -0.459 0.405 RESID 15 (L): 1.867 0.008 -0.832 0.239 0.616 -0.211 RESID 16 (R): -0.479 0.003 -0.478 1.490 0.622 0.234 RESID 17 (V): 0.420 -0.181 0.269 1.023 1.279 -0.168 RESID 18 (W): -1.019 -0.188 1.864 2.153 0.573 -0.228 RESID 19 (L): -1.192 1.506 0.013 1.128 2.148 1.639 RESID 20 (V): 1.086 -0.186 0.006 0.941 -0.610 0.702 RESID 21 (D): -1.058 -0.029 1.196 -0.306 -0.309 -0.834 RESID 22 (C): 3.811 -0.202 1.519 -1.119 -0.145 0.114 RESID 23 (V): -0.578 -0.187 -0.581 1.591 1.186 0.983 RESID 24 (A): -1.432 -0.221 0.735 0.757 -0.857 0.355 RESID 25 (G): 20.683 ----- 0.699 -0.016 ----- 0.045 RESID 26 (H): -2.215 0.015 -0.559 0.852 -0.529 -0.127 RESID 27 (L): -1.559 0.199 -0.845 -0.686 -0.779 -0.293 RESID 28 (G): 3.149 ----- -0.234 1.519 ----- -0.437 RESID 29 (L): -1.409 0.290 -0.688 -1.911 3.182 0.463 RESID 30 (D): -0.173 -0.144 1.121 0.409 -1.284 -0.110 RESID 31 (A): -22.719 -0.385 -0.103 0.629 -0.043 0.320 RESID 32 (A): -1.661 -0.065 0.696 -0.216 -0.462 0.452 RESID 33 (T): -1.001 -0.314 -0.051 1.256 -0.198 0.322 RESID 34 (I): -0.603 -0.433 -0.917 -1.360 -1.693 -0.547 RESID 35 (A): -8.020 0.298 1.114 -1.429 1.606 0.047 RESID 36 (T): -3.094 0.271 -1.471 -1.849 -1.307 0.456 RESID 37 (D): -1.211 -0.072 -0.244 -0.661 0.801 0.110 RESID 38 (L): -0.166 0.190 -0.210 0.023 -1.617 -1.323 RESID 39 (P): ----- -0.432 1.389 0.737 -0.416 ----- RESID 40 (L): 9.001 0.441 1.060 0.404 2.006 1.122 RESID 41 (T): -0.968 0.366 1.639 -1.034 -0.028 -0.023 RESID 42 (S): 1.691 0.251 -2.052 0.347 -0.168 0.480 RESID 43 (Y): -0.751 0.420 -1.496 -0.239 1.252 0.041 RESID 44 (G): 20.929 ----- 0.081 -1.033 ----- -0.727 RESID 45 (L): 1.579 -0.653 -2.106 2.224 -0.677 -0.144 RESID 46 (D): 2.045 0.139 -0.947 -1.072 0.346 -1.262 RESID 47 (S): -1.991 -0.193 -0.649 0.621 -0.614 -0.045 RESID 48 (V): 0.810 0.021 3.496 1.424 -0.105 -0.331 RESID 49 (Y): 2.870 0.058 1.511 -0.191 1.344 0.827 RESID 50 (A): -3.345 -0.117 -0.467 0.661 0.603 0.335 RESID 51 (L): 1.346 0.055 0.818 -0.347 0.540 0.162 RESID 52 (S): 0.810 0.194 0.419 0.355 -0.508 0.222 RESID 53 (I): 0.440 -0.102 -0.209 0.393 0.920 -0.771 RESID 54 (A): -0.241 0.003 -0.524 0.553 -0.055 0.125 RESID 55 (A): -1.826 0.048 1.089 0.524 -0.367 0.058 RESID 56 (E): -0.855 0.250 1.300 0.421 -0.326 -0.157 RESID 57 (L): 3.205 -0.010 -0.968 -0.105 0.347 0.110 RESID 58 (E): 0.975 0.127 0.562 0.677 1.155 0.361 RESID 59 (D): -1.769 0.009 -0.420 0.012 0.983 -0.294 RESID 60 (H): -1.214 0.041 -0.959 0.010 0.130 -0.010 RESID 61 (L): -3.420 0.094 -0.980 -1.742 1.018 0.788 RESID 62 (D): 3.590 0.071 -0.020 0.046 0.479 -0.500 RESID 63 (V): -1.456 0.037 0.283 -1.277 0.664 -0.115 RESID 64 (S): 0.835 -0.116 -0.321 0.649 0.190 -0.009 RESID 65 (L): -0.568 -0.237 -0.303 -0.278 0.757 0.710 RESID 66 (D): 4.517 -0.226 -0.150 -0.184 -0.378 0.129 RESID 67 (P): ----- -0.117 -0.692 -0.648 0.204 ----- RESID 68 (T): 1.157 0.121 -0.342 -0.227 0.159 0.227 RESID 69 (L): 1.588 0.116 1.337 1.102 0.589 0.328 RESID 70 (I): -3.061 0.169 -1.075 -2.275 -0.297 0.152 RESID 71 (W): 2.838 0.063 1.354 0.524 -0.084 -0.217 RESID 72 (D): -2.193 -0.189 -0.909 -0.397 -0.803 0.450 RESID 73 (H): -1.498 -0.047 -2.074 0.942 0.193 -0.191 RESID 74 (P): ----- 0.353 0.137 1.290 -0.932 ----- RESID 75 (T): 0.396 0.163 -0.681 -0.808 -1.160 0.098 RESID 76 (I): 1.682 -0.101 1.804 3.233 0.564 0.595 RESID 77 (D): 3.655 0.160 0.374 0.430 -0.758 1.155 RESID 78 (A): 1.253 0.180 0.940 0.100 0.500 0.937 RESID 79 (L): 1.713 -0.095 -0.879 0.541 1.146 0.911 RESID 80 (S): -0.768 0.216 -1.324 -3.611 -0.022 -0.311 RESID 81 (T): -1.827 0.323 -0.083 2.044 -1.871 -0.265 RESID 82 (A): -0.286 -0.081 1.000 -0.208 -0.729 -0.355 RESID 83 (L): -1.514 -0.139 -0.892 0.127 0.220 0.144 RESID 84 (V): -1.943 -0.118 0.388 1.333 0.117 -0.668 RESID 85 (A): -1.428 0.112 0.168 -0.631 -0.134 -0.327 RESID 86 (E): -0.026 0.135 0.805 -0.991 0.480 -0.098 RESID 87 (L): 3.185 -0.225 -0.219 0.959 -0.472 0.084 RESID 88 (R): 1.052 0.025 -1.040 -0.166 0.408 -0.157 RESID 89 (S): 1.319 -0.076 0.065 1.296 1.221 0.428 DATA CS_STAT_INFO N RMS: 4.858 ppm Count: 82 Average Difference: -0.279 +/- 4.879 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 90 Average Difference: -0.058 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 1.000 ppm Count: 87 Average Difference: -0.047 +/- 1.004 ppm DATA CS_STAT_INFO CA RMS: 1.142 ppm Count: 87 Average Difference: -0.046 +/- 1.147 ppm DATA CS_STAT_INFO CB RMS: 0.906 ppm Count: 84 Average Difference: -0.152 +/- 0.898 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 82 Average Difference: -0.062 +/- 0.509 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.433 4.433 4.522 -0.089 RESID 3 (M): C 176.329 176.329 174.912 1.417 RESID 3 (M): CA 55.845 55.845 56.262 -0.417 RESID 3 (M): CB 32.364 32.364 34.218 -1.854 RESID 4 (S): N 116.189 116.189 117.169 -0.980 RESID 4 (S): HA 4.405 4.405 4.615 -0.210 RESID 4 (S): C 174.319 174.319 172.801 1.518 RESID 4 (S): CA 58.848 58.848 59.224 -0.376 RESID 4 (S): CB 63.741 63.741 63.793 -0.052 RESID 4 (S): H 8.371 8.371 8.088 0.283 RESID 5 (D): N 121.631 121.631 126.828 -5.197 RESID 5 (D): HA 4.631 4.631 4.706 -0.075 RESID 5 (D): C 176.127 176.127 175.782 0.345 RESID 5 (D): CA 54.410 54.410 53.722 0.688 RESID 5 (D): CB 41.073 41.073 40.134 0.939 RESID 5 (D): H 8.350 8.350 8.076 0.274 RESID 6 (L): N 122.230 122.230 122.466 -0.236 RESID 6 (L): HA 4.325 4.325 4.090 0.235 RESID 6 (L): C 177.530 177.530 176.467 1.063 RESID 6 (L): CA 55.216 55.216 56.747 -1.531 RESID 6 (L): CB 41.936 41.936 42.450 -0.513 RESID 6 (L): H 8.136 8.136 8.491 -0.355 RESID 7 (S): N 117.472 117.472 108.238 9.234 RESID 7 (S): HA 4.394 4.394 4.506 -0.112 RESID 7 (S): C 174.615 174.615 173.826 0.789 RESID 7 (S): CA 58.950 58.950 57.463 1.487 RESID 7 (S): CB 63.710 63.710 65.349 -1.639 RESID 7 (S): H 8.407 8.407 7.476 0.931 RESID 8 (T): N 113.875 113.875 116.676 -2.801 RESID 8 (T): HA 4.566 4.566 4.192 0.374 RESID 8 (T): C 173.995 173.995 173.764 0.231 RESID 8 (T): CA 61.772 61.772 64.292 -2.520 RESID 8 (T): CB 69.595 69.595 69.049 0.546 RESID 8 (T): H 7.920 7.920 8.467 -0.547 RESID 9 (A): N 126.484 126.484 122.268 4.216 RESID 9 (A): HA 4.537 4.537 4.317 0.220 RESID 9 (A): C 174.855 174.855 175.179 -0.324 RESID 9 (A): CA 50.848 50.848 51.179 -0.331 RESID 9 (A): CB 18.062 18.062 18.622 -0.560 RESID 9 (A): H 8.177 8.177 7.577 0.600 RESID 10 (P): HA 4.538 4.538 4.556 -0.018 RESID 10 (P): C 176.362 176.362 175.714 0.648 RESID 10 (P): CA 62.879 62.879 63.184 -0.305 RESID 10 (P): CB 31.840 31.840 32.515 -0.675 RESID 11 (T): N 110.399 110.399 116.563 -6.164 RESID 11 (T): HA 4.399 4.399 4.470 -0.071 RESID 11 (T): C 175.097 175.097 175.949 -0.852 RESID 11 (T): CA 60.273 60.273 60.543 -0.270 RESID 11 (T): CB 71.369 71.369 70.964 0.405 RESID 11 (T): H 7.945 7.945 8.013 -0.068 RESID 12 (L): N 122.488 122.488 124.165 -1.677 RESID 12 (L): HA 3.922 3.922 3.915 0.007 RESID 12 (L): C 178.399 178.399 177.905 0.494 RESID 12 (L): CA 58.947 58.947 58.994 -0.047 RESID 12 (L): CB 42.006 42.006 41.159 0.847 RESID 12 (L): H 8.802 8.802 8.886 -0.084 RESID 13 (D): N 115.249 115.249 117.104 -1.855 RESID 13 (D): HA 4.406 4.406 4.481 -0.075 RESID 13 (D): C 178.443 178.443 179.130 -0.687 RESID 13 (D): CA 57.507 57.507 57.448 0.059 RESID 13 (D): CB 40.704 40.704 40.001 0.703 RESID 13 (D): H 8.316 8.316 8.669 -0.353 RESID 14 (S): N 115.362 115.362 116.846 -1.484 RESID 14 (S): HA 4.327 4.327 4.274 0.053 RESID 14 (S): C 177.578 177.578 176.937 0.641 RESID 14 (S): CA 61.326 61.326 61.312 0.014 RESID 14 (S): CB 62.795 62.795 63.360 -0.565 RESID 14 (S): H 7.997 7.997 8.526 -0.529 RESID 15 (L): N 125.243 125.243 123.080 2.163 RESID 15 (L): HA 4.354 4.354 4.533 -0.179 RESID 15 (L): C 178.061 178.061 178.914 -0.853 RESID 15 (L): CA 57.951 57.951 56.840 1.111 RESID 15 (L): CB 42.171 42.171 40.197 1.974 RESID 15 (L): H 8.351 8.351 7.674 0.677 RESID 16 (R): N 119.501 119.501 120.478 -0.977 RESID 16 (R): HA 3.894 3.894 3.962 -0.068 RESID 16 (R): C 177.873 177.873 178.452 -0.579 RESID 16 (R): CA 61.062 61.062 59.459 1.603 RESID 16 (R): CB 30.629 30.629 29.939 0.690 RESID 16 (R): H 8.492 8.492 8.144 0.348 RESID 17 (V): N 116.369 116.369 115.891 0.478 RESID 17 (V): HA 3.625 3.625 3.803 -0.178 RESID 17 (V): C 177.909 177.909 177.673 0.236 RESID 17 (V): CA 66.311 66.311 65.356 0.955 RESID 17 (V): CB 32.004 32.004 30.718 1.286 RESID 17 (V): H 7.669 7.669 7.846 -0.177 RESID 18 (W): N 120.931 120.931 121.886 -0.955 RESID 18 (W): HA 4.105 4.105 4.273 -0.168 RESID 18 (W): C 179.322 179.322 177.415 1.907 RESID 18 (W): CA 62.090 62.090 59.879 2.211 RESID 18 (W): CB 29.281 29.281 28.724 0.558 RESID 18 (W): H 7.897 7.897 7.976 -0.079 RESID 19 (L): N 119.716 119.716 120.957 -1.241 RESID 19 (L): HA 3.792 3.792 2.307 1.485 RESID 19 (L): C 178.608 178.608 178.512 0.096 RESID 19 (L): CA 58.306 58.306 57.314 0.992 RESID 19 (L): CB 43.542 43.542 41.508 2.034 RESID 19 (L): H 9.081 9.081 7.613 1.468 RESID 20 (V): N 120.030 120.030 119.046 0.984 RESID 20 (V): HA 3.255 3.255 3.391 -0.136 RESID 20 (V): C 177.019 177.019 177.107 -0.088 RESID 20 (V): CA 67.717 67.717 66.491 1.226 RESID 20 (V): CB 31.267 31.267 31.723 -0.456 RESID 20 (V): H 8.352 8.352 7.746 0.606 RESID 21 (D): N 118.576 118.576 120.071 -1.495 RESID 21 (D): HA 4.194 4.194 4.278 -0.084 RESID 21 (D): C 179.001 179.001 177.897 1.104 RESID 21 (D): CA 57.423 57.423 57.094 0.329 RESID 21 (D): CB 40.153 40.153 40.005 0.148 RESID 21 (D): H 7.483 7.483 8.190 -0.707 RESID 22 (C): N 121.824 121.824 118.636 3.188 RESID 22 (C): HA 3.764 3.764 4.109 -0.345 RESID 22 (C): C 178.089 178.089 177.024 1.065 RESID 22 (C): CA 61.882 61.882 63.043 -1.161 RESID 22 (C): CB 26.883 26.883 26.990 -0.107 RESID 22 (C): H 8.203 8.203 7.968 0.235 RESID 23 (V): N 120.075 120.075 120.240 -0.165 RESID 23 (V): HA 3.355 3.355 3.613 -0.258 RESID 23 (V): C 177.280 177.280 177.810 -0.530 RESID 23 (V): CA 67.315 67.315 65.579 1.736 RESID 23 (V): CB 31.574 31.574 30.457 1.117 RESID 23 (V): H 8.716 8.716 7.757 0.959 RESID 24 (A): N 121.336 121.336 122.981 -1.645 RESID 24 (A): HA 3.617 3.617 3.824 -0.207 RESID 24 (A): C 180.241 180.241 179.522 0.719 RESID 24 (A): CA 56.165 56.165 55.413 0.752 RESID 24 (A): CB 17.269 17.269 18.188 -0.919 RESID 24 (A): H 8.720 8.720 8.485 0.235 RESID 25 (G): N 127.230 127.230 106.615 20.615 RESID 25 (G): C 176.751 176.751 176.007 0.744 RESID 25 (G): CA 46.725 46.725 46.723 0.002 RESID 25 (G): H 7.999 7.999 7.948 0.051 RESID 26 (H): N 118.391 118.391 120.131 -1.740 RESID 26 (H): HA 4.320 4.320 4.343 -0.023 RESID 26 (H): C 176.194 176.194 176.947 -0.753 RESID 26 (H): CA 59.195 59.195 58.670 0.525 RESID 26 (H): CB 29.148 29.148 29.846 -0.698 RESID 26 (H): H 7.777 7.777 8.005 -0.228 RESID 27 (L): N 115.175 115.175 117.195 -2.020 RESID 27 (L): HA 4.050 4.050 3.796 0.254 RESID 27 (L): C 176.896 176.896 177.936 -1.040 RESID 27 (L): CA 54.956 54.956 55.776 -0.820 RESID 27 (L): CB 42.363 42.363 43.156 -0.793 RESID 27 (L): H 7.955 7.955 8.097 -0.142 RESID 28 (G): N 109.489 109.489 106.432 3.057 RESID 28 (G): C 174.510 174.510 174.734 -0.224 RESID 28 (G): CA 46.760 46.760 45.286 1.474 RESID 28 (G): H 7.768 7.768 8.204 -0.436 RESID 29 (L): N 118.747 118.747 120.626 -1.879 RESID 29 (L): HA 4.595 4.595 4.274 0.321 RESID 29 (L): C 175.604 175.604 176.311 -0.707 RESID 29 (L): CA 52.510 52.510 54.518 -2.008 RESID 29 (L): CB 45.600 45.600 42.586 3.014 RESID 29 (L): H 7.883 7.883 7.478 0.405 RESID 30 (D): N 119.300 119.300 117.626 1.674 RESID 30 (D): HA 4.483 4.483 4.624 -0.141 RESID 30 (D): C 178.020 178.020 176.737 1.283 RESID 30 (D): CA 53.754 53.754 53.181 0.573 RESID 30 (D): CB 41.508 41.508 41.293 0.215 RESID 30 (D): H 8.339 8.339 8.277 0.062 RESID 31 (A): N 107.440 107.440 126.957 -19.517 RESID 31 (A): HA 3.628 3.628 3.989 -0.361 RESID 31 (A): C 178.446 178.446 179.147 -0.701 RESID 31 (A): CA 55.454 55.454 54.878 0.576 RESID 31 (A): CB 18.717 18.717 18.532 0.185 RESID 31 (A): H 9.073 9.073 8.694 0.379 RESID 32 (A): N 117.027 117.027 120.135 -3.108 RESID 32 (A): HA 4.124 4.124 4.226 -0.102 RESID 32 (A): C 178.812 178.812 177.539 1.273 RESID 32 (A): CA 53.841 53.841 54.436 -0.595 RESID 32 (A): CB 18.597 18.597 18.412 0.185 RESID 32 (A): H 8.371 8.371 8.529 -0.158 RESID 33 (T): N 107.351 107.351 108.547 -1.196 RESID 33 (T): HA 4.314 4.314 4.591 -0.277 RESID 33 (T): C 174.256 174.256 174.416 -0.160 RESID 33 (T): CA 61.934 61.934 61.014 0.920 RESID 33 (T): CB 69.812 69.812 69.660 0.152 RESID 33 (T): H 7.870 7.870 7.466 0.404 RESID 34 (I): N 122.110 122.110 121.862 0.248 RESID 34 (I): HA 3.641 3.641 3.924 -0.283 RESID 34 (I): C 174.236 174.236 176.682 -2.446 RESID 34 (I): CA 60.686 60.686 63.077 -2.391 RESID 34 (I): CB 36.987 36.987 38.267 -1.280 RESID 34 (I): H 7.006 7.006 7.632 -0.626 RESID 35 (A): N 107.070 107.070 117.331 -10.261 RESID 35 (A): HA 4.763 4.763 4.332 0.431 RESID 35 (A): C 179.475 179.475 178.515 0.960 RESID 35 (A): CA 50.806 50.806 52.727 -1.921 RESID 35 (A): CB 20.294 20.294 18.507 1.787 RESID 35 (A): H 8.445 8.445 8.190 0.255 RESID 36 (T): N 112.131 112.131 114.755 -2.624 RESID 36 (T): HA 4.124 4.124 3.829 0.295 RESID 36 (T): C 173.072 173.072 175.558 -2.486 RESID 36 (T): CA 64.129 64.129 66.109 -1.980 RESID 36 (T): CB 67.363 67.363 68.667 -1.304 RESID 36 (T): H 9.005 9.005 8.344 0.661 RESID 37 (D): N 116.976 116.976 117.853 -0.877 RESID 37 (D): HA 4.752 4.752 4.704 0.048 RESID 37 (D): C 175.440 175.440 175.901 -0.461 RESID 37 (D): CA 52.265 52.265 53.816 -1.551 RESID 37 (D): CB 40.676 40.676 41.271 -0.595 RESID 37 (D): H 8.599 8.599 8.475 0.124 RESID 38 (L): N 120.576 120.576 121.232 -0.656 RESID 38 (L): HA 4.966 4.966 4.749 0.217 RESID 38 (L): C 174.342 174.342 175.135 -0.793 RESID 38 (L): CA 51.765 51.765 51.983 -0.218 RESID 38 (L): CB 43.470 43.470 42.838 0.632 RESID 38 (L): H 6.888 6.888 7.638 -0.750 RESID 39 (P): HA 4.326 4.326 4.598 -0.272 RESID 39 (P): C 179.463 179.463 178.080 1.383 RESID 39 (P): CA 62.686 62.686 62.010 0.676 RESID 39 (P): CB 32.013 32.013 32.407 -0.394 RESID 40 (L): N 124.956 124.956 115.837 9.119 RESID 40 (L): HA 4.293 4.293 3.848 0.445 RESID 40 (L): C 179.437 179.437 178.142 1.295 RESID 40 (L): CA 57.933 57.933 57.906 0.027 RESID 40 (L): CB 42.555 42.555 40.236 2.319 RESID 40 (L): H 9.138 9.138 7.932 1.206 RESID 41 (T): N 110.392 110.392 111.275 -0.883 RESID 41 (T): HA 4.291 4.291 4.000 0.291 RESID 41 (T): C 178.361 178.361 176.674 1.687 RESID 41 (T): CA 64.361 64.361 65.757 -1.396 RESID 41 (T): CB 68.141 68.141 68.066 0.075 RESID 41 (T): H 8.111 8.111 8.389 -0.278 RESID 42 (S): N 119.740 119.740 118.844 0.896 RESID 42 (S): HA 4.271 4.271 4.037 0.234 RESID 42 (S): C 174.329 174.329 176.067 -1.738 RESID 42 (S): CA 61.374 61.374 61.083 0.291 RESID 42 (S): CB 62.709 62.709 62.509 0.200 RESID 42 (S): H 8.185 8.185 7.632 0.553 RESID 43 (Y): N 118.040 118.040 118.697 -0.657 RESID 43 (Y): HA 4.684 4.684 4.342 0.342 RESID 43 (Y): C 175.130 175.130 176.763 -1.633 RESID 43 (Y): CA 57.491 57.491 57.273 0.218 RESID 43 (Y): CB 39.154 39.154 37.819 1.335 RESID 43 (Y): H 7.306 7.306 7.383 -0.077 RESID 44 (G): N 128.440 128.440 107.801 20.639 RESID 44 (G): C 174.473 174.473 174.364 0.109 RESID 44 (G): CA 44.749 44.749 45.697 -0.948 RESID 44 (G): H 7.581 7.581 8.289 -0.708 RESID 45 (L): N 119.632 119.632 117.205 2.427 RESID 45 (L): HA 4.062 4.062 4.284 -0.222 RESID 45 (L): C 174.242 174.242 176.574 -2.332 RESID 45 (L): CA 56.991 56.991 54.873 2.118 RESID 45 (L): CB 42.355 42.355 42.444 -0.089 RESID 45 (L): H 7.186 7.186 7.418 -0.232 RESID 46 (D): N 125.972 125.972 121.963 4.009 RESID 46 (D): HA 4.948 4.948 4.690 0.258 RESID 46 (D): C 176.681 176.681 177.437 -0.756 RESID 46 (D): CA 52.602 52.602 54.069 -1.468 RESID 46 (D): CB 42.627 42.627 42.346 0.281 RESID 46 (D): H 7.639 7.639 8.268 -0.629 RESID 47 (S): N 114.070 114.070 115.369 -1.299 RESID 47 (S): HA 4.258 4.258 4.424 -0.166 RESID 47 (S): C 175.752 175.752 176.310 -0.558 RESID 47 (S): CA 62.092 62.092 61.411 0.681 RESID 47 (S): CB 62.795 62.795 63.269 -0.474 RESID 47 (S): H 8.689 8.689 8.642 0.047 RESID 48 (V): N 122.568 122.568 121.020 1.548 RESID 48 (V): HA 3.718 3.718 3.917 -0.199 RESID 48 (V): C 179.567 179.567 177.693 1.874 RESID 48 (V): CA 66.184 66.184 65.054 1.130 RESID 48 (V): CB 31.441 31.441 31.132 0.309 RESID 48 (V): H 7.601 7.601 8.277 -0.676 RESID 49 (Y): N 120.689 120.689 121.168 -0.479 RESID 49 (Y): HA 4.449 4.449 4.099 0.350 RESID 49 (Y): C 178.575 178.575 177.176 1.399 RESID 49 (Y): CA 60.553 60.553 62.112 -1.559 RESID 49 (Y): CB 38.878 38.878 37.997 0.881 RESID 49 (Y): H 8.656 8.656 7.438 1.218 RESID 50 (A): N 120.368 120.368 121.783 -1.415 RESID 50 (A): HA 3.755 3.755 3.883 -0.128 RESID 50 (A): C 178.950 178.950 179.609 -0.659 RESID 50 (A): CA 55.923 55.923 55.338 0.585 RESID 50 (A): CB 18.301 18.301 17.594 0.707 RESID 50 (A): H 8.610 8.610 8.032 0.578 RESID 51 (L): N 117.217 117.217 117.424 -0.207 RESID 51 (L): HA 4.087 4.087 4.000 0.087 RESID 51 (L): C 179.836 179.836 178.739 1.097 RESID 51 (L): CA 57.982 57.982 58.024 -0.042 RESID 51 (L): CB 41.649 41.649 41.895 -0.246 RESID 51 (L): H 7.777 7.777 7.494 0.283 RESID 52 (S): N 116.010 116.010 114.273 1.737 RESID 52 (S): HA 4.322 4.322 4.030 0.292 RESID 52 (S): C 177.047 177.047 176.481 0.566 RESID 52 (S): CA 61.819 61.819 61.290 0.529 RESID 52 (S): CB 62.775 62.775 62.801 -0.026 RESID 52 (S): H 7.698 7.698 7.676 0.022 RESID 53 (I): N 122.233 122.233 121.781 0.452 RESID 53 (I): HA 3.568 3.568 3.449 0.119 RESID 53 (I): C 177.401 177.401 177.685 -0.284 RESID 53 (I): CA 64.772 64.772 62.955 1.817 RESID 53 (I): CB 37.757 37.757 36.063 1.694 RESID 53 (I): H 8.123 8.123 8.335 -0.212 RESID 54 (A): N 121.615 121.615 122.042 -0.427 RESID 54 (A): HA 3.903 3.903 3.886 0.017 RESID 54 (A): C 178.862 178.862 179.562 -0.700 RESID 54 (A): CA 55.935 55.935 55.310 0.625 RESID 54 (A): CB 17.757 17.757 17.747 0.010 RESID 54 (A): H 8.237 8.237 8.106 0.131 RESID 55 (A): N 118.798 118.798 119.492 -0.694 RESID 55 (A): HA 4.294 4.294 4.011 0.283 RESID 55 (A): C 180.737 180.737 179.636 1.101 RESID 55 (A): CA 54.997 54.997 54.509 0.488 RESID 55 (A): CB 18.034 18.034 18.245 -0.211 RESID 55 (A): H 7.852 7.852 7.798 0.054 RESID 56 (E): N 119.441 119.441 120.036 -0.595 RESID 56 (E): HA 4.307 4.307 3.991 0.316 RESID 56 (E): C 180.105 180.105 178.863 1.242 RESID 56 (E): CA 59.537 59.537 58.650 0.887 RESID 56 (E): CB 29.437 29.437 29.348 0.089 RESID 56 (E): H 7.884 7.884 7.786 0.098 RESID 57 (L): N 121.936 121.936 119.055 2.881 RESID 57 (L): HA 3.921 3.921 4.429 -0.508 RESID 57 (L): C 178.628 178.628 179.544 -0.916 RESID 57 (L): CA 58.266 58.266 58.767 -0.501 RESID 57 (L): CB 42.326 42.326 42.073 0.253 RESID 57 (L): H 8.620 8.620 8.524 0.096 RESID 58 (E): N 119.453 119.453 118.185 1.268 RESID 58 (E): HA 4.021 4.021 3.993 0.028 RESID 58 (E): C 179.471 179.471 179.003 0.468 RESID 58 (E): CA 59.998 59.998 59.041 0.957 RESID 58 (E): CB 29.703 29.703 28.918 0.785 RESID 58 (E): H 8.481 8.481 8.419 0.062 RESID 59 (D): N 117.533 117.533 120.537 -3.004 RESID 59 (D): HA 4.475 4.475 4.320 0.155 RESID 59 (D): C 177.832 177.832 178.502 -0.670 RESID 59 (D): CA 56.730 56.730 56.572 0.158 RESID 59 (D): CB 41.579 41.579 40.445 1.134 RESID 59 (D): H 7.768 7.768 7.745 0.023 RESID 60 (H): N 116.220 116.220 117.159 -0.939 RESID 60 (H): HA 4.407 4.407 4.403 0.004 RESID 60 (H): C 175.797 175.797 176.043 -0.246 RESID 60 (H): CA 58.155 58.155 58.480 -0.325 RESID 60 (H): CB 29.910 29.910 30.157 -0.247 RESID 60 (H): H 8.276 8.276 7.568 0.708 RESID 61 (L): N 115.186 115.186 118.112 -2.926 RESID 61 (L): HA 4.182 4.182 4.268 -0.086 RESID 61 (L): C 175.794 175.794 175.742 0.052 RESID 61 (L): CA 54.363 54.363 53.551 0.812 RESID 61 (L): CB 43.226 43.226 41.024 2.202 RESID 61 (L): H 8.210 8.210 7.369 0.841 RESID 62 (D): N 119.028 119.028 119.230 -0.202 RESID 62 (D): HA 4.429 4.429 4.262 0.167 RESID 62 (D): C 174.610 174.610 175.156 -0.546 RESID 62 (D): CA 54.914 54.914 55.635 -0.721 RESID 62 (D): CB 39.379 39.379 39.533 -0.154 RESID 62 (D): H 8.019 8.019 7.538 0.481 RESID 63 (V): N 110.967 110.967 113.836 -2.869 RESID 63 (V): HA 4.526 4.526 4.467 0.059 RESID 63 (V): C 174.227 174.227 173.901 0.326 RESID 63 (V): CA 59.196 59.196 59.337 -0.141 RESID 63 (V): CB 35.518 35.518 35.706 -0.188 RESID 63 (V): H 7.394 7.394 7.682 -0.288 RESID 64 (S): N 116.252 116.252 116.908 -0.656 RESID 64 (S): HA 4.648 4.648 4.595 0.053 RESID 64 (S): C 174.091 174.091 173.996 0.095 RESID 64 (S): CA 57.416 57.416 57.603 -0.187 RESID 64 (S): CB 63.835 63.835 63.774 0.061 RESID 64 (S): H 8.214 8.214 8.229 -0.015 RESID 65 (L): N 125.917 125.917 126.449 -0.532 RESID 65 (L): HA 4.548 4.548 4.710 -0.162 RESID 65 (L): C 175.819 175.819 176.485 -0.666 RESID 65 (L): CA 53.530 53.530 54.224 -0.694 RESID 65 (L): CB 44.310 44.310 43.195 1.115 RESID 65 (L): H 9.101 9.101 8.388 0.713 RESID 66 (D): N 124.439 124.439 120.450 3.989 RESID 66 (D): HA 4.812 4.812 4.948 -0.136 RESID 66 (D): C 175.761 175.761 176.021 -0.260 RESID 66 (D): CA 51.788 51.788 51.608 0.180 RESID 66 (D): CB 42.170 42.170 42.796 -0.626 RESID 66 (D): H 8.514 8.514 8.101 0.413 RESID 67 (P): HA 4.215 4.215 4.305 -0.090 RESID 67 (P): C 177.725 177.725 178.625 -0.900 RESID 67 (P): CA 64.891 64.891 65.834 -0.943 RESID 67 (P): CB 32.124 32.124 32.086 0.038 RESID 68 (T): N 110.689 110.689 111.410 -0.721 RESID 68 (T): HA 4.340 4.340 4.289 0.051 RESID 68 (T): C 175.675 175.675 176.146 -0.471 RESID 68 (T): CA 64.362 64.362 64.708 -0.346 RESID 68 (T): CB 69.016 69.016 68.866 0.150 RESID 68 (T): H 8.459 8.459 8.267 0.192 RESID 69 (L): N 122.728 122.728 119.401 3.327 RESID 69 (L): HA 4.211 4.211 3.998 0.213 RESID 69 (L): C 178.891 178.891 178.314 0.577 RESID 69 (L): CA 58.293 58.293 57.222 1.071 RESID 69 (L): CB 42.727 42.727 41.651 1.075 RESID 69 (L): H 7.808 7.808 7.641 0.167 RESID 70 (I): N 115.781 115.781 119.839 -4.058 RESID 70 (I): HA 3.728 3.728 3.567 0.161 RESID 70 (I): C 175.998 175.998 178.126 -2.128 RESID 70 (I): CA 63.215 63.215 65.514 -2.300 RESID 70 (I): CB 37.580 37.580 37.603 -0.023 RESID 70 (I): H 7.651 7.651 7.585 0.066 RESID 71 (W): N 118.548 118.548 119.098 -0.550 RESID 71 (W): HA 4.501 4.501 4.363 0.138 RESID 71 (W): C 177.869 177.869 177.103 0.766 RESID 71 (W): CA 57.874 57.874 59.056 -1.182 RESID 71 (W): CB 29.419 29.419 29.323 0.096 RESID 71 (W): H 7.207 7.207 7.601 -0.394 RESID 72 (D): N 116.858 116.858 118.657 -1.799 RESID 72 (D): HA 4.465 4.465 4.749 -0.284 RESID 72 (D): C 176.148 176.148 176.721 -0.573 RESID 72 (D): CA 55.103 55.103 55.219 -0.116 RESID 72 (D): CB 40.701 40.701 41.631 -0.930 RESID 72 (D): H 8.070 8.070 7.732 0.338 RESID 73 (H): N 116.676 116.676 118.169 -1.493 RESID 73 (H): HA 4.967 4.967 4.972 -0.005 RESID 73 (H): C 171.662 171.662 173.733 -2.071 RESID 73 (H): CA 53.085 53.085 52.047 1.038 RESID 73 (H): CB 28.462 28.462 28.232 0.230 RESID 73 (H): H 7.550 7.550 7.513 0.037 RESID 74 (P): HA 4.744 4.744 4.382 0.362 RESID 74 (P): C 176.973 176.973 176.744 0.229 RESID 74 (P): CA 65.121 65.121 63.945 1.176 RESID 74 (P): CB 31.743 31.743 32.510 -0.767 RESID 75 (T): N 109.710 109.710 107.475 2.235 RESID 75 (T): HA 4.799 4.799 4.701 0.098 RESID 75 (T): C 174.104 174.104 175.112 -1.008 RESID 75 (T): CA 58.430 58.430 58.810 -0.381 RESID 75 (T): CB 71.148 71.148 72.333 -1.185 RESID 75 (T): H 7.495 7.495 7.290 0.205 RESID 76 (I): N 123.173 123.173 121.153 2.020 RESID 76 (I): HA 3.722 3.722 3.853 -0.131 RESID 76 (I): C 179.258 179.258 177.500 1.758 RESID 76 (I): CA 65.894 65.894 62.529 3.365 RESID 76 (I): CB 37.014 37.014 36.333 0.681 RESID 76 (I): H 9.386 9.386 8.528 0.858 RESID 77 (D): N 123.849 123.849 120.763 3.086 RESID 77 (D): HA 4.338 4.338 4.204 0.134 RESID 77 (D): C 178.211 178.211 177.561 0.650 RESID 77 (D): CA 58.388 58.388 57.659 0.729 RESID 77 (D): CB 40.090 40.090 40.485 -0.395 RESID 77 (D): H 9.561 9.561 8.159 1.402 RESID 78 (A): N 123.718 123.718 121.708 2.010 RESID 78 (A): HA 4.183 4.183 4.022 0.161 RESID 78 (A): C 180.705 180.705 179.860 0.845 RESID 78 (A): CA 54.837 54.837 54.822 0.015 RESID 78 (A): CB 18.918 18.918 18.396 0.522 RESID 78 (A): H 8.441 8.441 7.434 1.007 RESID 79 (L): N 121.699 121.699 119.832 1.867 RESID 79 (L): HA 3.955 3.955 4.062 -0.107 RESID 79 (L): C 178.243 178.243 179.145 -0.902 RESID 79 (L): CA 58.153 58.153 57.606 0.547 RESID 79 (L): CB 41.845 41.845 40.910 0.935 RESID 79 (L): H 8.961 8.961 7.824 1.137 RESID 80 (S): N 113.533 113.533 114.893 -1.360 RESID 80 (S): HA 4.477 4.477 4.245 0.232 RESID 80 (S): C 175.479 175.479 177.026 -1.547 RESID 80 (S): CA 58.342 58.342 62.383 -4.042 RESID 80 (S): CB 62.825 62.825 62.699 0.126 RESID 80 (S): H 8.573 8.573 8.903 -0.330 RESID 81 (T): N 117.244 117.244 118.864 -1.620 RESID 81 (T): HA 4.202 4.202 3.905 0.297 RESID 81 (T): C 176.420 176.420 176.427 -0.007 RESID 81 (T): CA 68.943 68.943 66.663 2.280 RESID 81 (T): CB 66.779 66.779 68.624 -1.845 RESID 81 (T): H 7.717 7.717 7.971 -0.254 RESID 82 (A): N 123.805 123.805 124.135 -0.330 RESID 82 (A): HA 4.046 4.046 4.046 -0.000 RESID 82 (A): C 180.264 180.264 179.016 1.248 RESID 82 (A): CA 54.738 54.738 55.195 -0.457 RESID 82 (A): CB 17.419 17.419 18.383 -0.964 RESID 82 (A): H 7.807 7.807 7.738 0.069 RESID 83 (L): N 118.447 118.447 120.014 -1.567 RESID 83 (L): HA 3.924 3.924 4.049 -0.125 RESID 83 (L): C 178.602 178.602 179.344 -0.742 RESID 83 (L): CA 57.688 57.688 57.552 0.136 RESID 83 (L): CB 42.501 42.501 42.222 0.279 RESID 83 (L): H 8.296 8.296 7.865 0.431 RESID 84 (V): N 117.009 117.009 118.842 -1.833 RESID 84 (V): HA 3.605 3.605 3.582 0.023 RESID 84 (V): C 177.903 177.903 177.484 0.419 RESID 84 (V): CA 66.418 66.418 65.519 0.899 RESID 84 (V): CB 31.357 31.357 31.786 -0.429 RESID 84 (V): H 7.891 7.891 8.509 -0.618 RESID 85 (A): N 120.913 120.913 122.076 -1.163 RESID 85 (A): HA 4.170 4.170 4.034 0.136 RESID 85 (A): C 179.937 179.937 179.837 0.100 RESID 85 (A): CA 54.618 54.618 55.248 -0.630 RESID 85 (A): CB 18.111 18.111 18.017 0.094 RESID 85 (A): H 7.479 7.479 7.893 -0.414 RESID 86 (E): N 116.850 116.850 118.269 -1.419 RESID 86 (E): HA 4.182 4.182 4.093 0.089 RESID 86 (E): C 178.085 178.085 177.707 0.378 RESID 86 (E): CA 57.388 57.388 58.530 -1.142 RESID 86 (E): CB 29.520 29.520 29.271 0.249 RESID 86 (E): H 7.705 7.705 7.776 -0.071 RESID 87 (L): N 119.107 119.107 117.563 1.544 RESID 87 (L): HA 4.188 4.188 4.355 -0.167 RESID 87 (L): C 177.554 177.554 177.100 0.454 RESID 87 (L): CA 56.027 56.027 54.956 1.071 RESID 87 (L): CB 42.003 42.003 42.700 -0.697 RESID 87 (L): H 7.832 7.832 8.096 -0.264 RESID 88 (R): N 119.046 119.046 119.936 -0.890 RESID 88 (R): HA 4.336 4.336 4.312 0.024 RESID 88 (R): C 176.360 176.360 175.549 0.811 RESID 88 (R): CA 56.529 56.529 56.325 0.204 RESID 88 (R): CB 30.599 30.599 31.018 -0.419 RESID 88 (R): H 7.922 7.922 7.801 0.121 RESID 89 (S): N 116.398 116.398 114.590 1.808 RESID 89 (S): HA 4.441 4.441 4.473 -0.032 RESID 89 (S): C 173.377 173.377 173.758 -0.381 RESID 89 (S): CA 58.396 58.396 57.977 0.419 RESID 89 (S): CB 64.055 64.055 64.214 -0.159 RESID 89 (S): H 8.051 8.051 8.174 -0.123 N HA C CA CB H RESID 4 (S): -0.980 -0.210 1.518 -0.376 -0.052 0.283 RESID 5 (D): -5.197 -0.075 0.345 0.688 0.939 0.274 RESID 6 (L): -0.236 0.235 1.063 -1.531 -0.513 -0.355 RESID 7 (S): 9.234 -0.112 0.789 1.487 -1.639 0.931 RESID 8 (T): -2.801 0.374 0.231 -2.520 0.546 -0.547 RESID 9 (A): 4.216 0.220 -0.324 -0.331 -0.560 0.600 RESID 10 (P): ----- -0.018 0.648 -0.305 -0.675 ----- RESID 11 (T): -6.164 -0.071 -0.852 -0.270 0.405 -0.068 RESID 12 (L): -1.677 0.007 0.494 -0.047 0.847 -0.084 RESID 13 (D): -1.855 -0.075 -0.687 0.059 0.703 -0.353 RESID 14 (S): -1.484 0.053 0.641 0.014 -0.565 -0.529 RESID 15 (L): 2.163 -0.179 -0.853 1.111 1.974 0.677 RESID 16 (R): -0.977 -0.068 -0.579 1.603 0.690 0.348 RESID 17 (V): 0.478 -0.178 0.236 0.955 1.286 -0.177 RESID 18 (W): -0.955 -0.168 1.907 2.211 0.558 -0.079 RESID 19 (L): -1.241 1.485 0.096 0.992 2.034 1.468 RESID 20 (V): 0.984 -0.136 -0.088 1.226 -0.456 0.606 RESID 21 (D): -1.495 -0.084 1.104 0.329 0.148 -0.707 RESID 22 (C): 3.188 -0.345 1.065 -1.161 -0.107 0.235 RESID 23 (V): -0.165 -0.258 -0.530 1.736 1.117 0.959 RESID 24 (A): -1.645 -0.207 0.719 0.752 -0.919 0.235 RESID 25 (G): 20.615 ----- 0.744 0.002 ----- 0.051 RESID 26 (H): -1.740 -0.023 -0.753 0.525 -0.698 -0.228 RESID 27 (L): -2.020 0.254 -1.040 -0.820 -0.793 -0.142 RESID 28 (G): 3.057 ----- -0.224 1.474 ----- -0.436 RESID 29 (L): -1.879 0.321 -0.707 -2.008 3.014 0.405 RESID 30 (D): 1.674 -0.141 1.283 0.573 0.215 0.062 RESID 31 (A): -19.517 -0.361 -0.701 0.576 0.185 0.379 RESID 32 (A): -3.108 -0.102 1.273 -0.595 0.185 -0.158 RESID 33 (T): -1.196 -0.277 -0.160 0.920 0.152 0.404 RESID 34 (I): 0.248 -0.283 -2.446 -2.391 -1.280 -0.626 RESID 35 (A): -10.261 0.431 0.960 -1.921 1.787 0.255 RESID 36 (T): -2.624 0.295 -2.486 -1.980 -1.304 0.661 RESID 37 (D): -0.877 0.048 -0.461 -1.551 -0.595 0.124 RESID 38 (L): -0.656 0.217 -0.793 -0.218 0.632 -0.750 RESID 39 (P): ----- -0.272 1.383 0.676 -0.394 ----- RESID 40 (L): 9.119 0.445 1.295 0.027 2.319 1.206 RESID 41 (T): -0.883 0.291 1.687 -1.396 0.075 -0.278 RESID 42 (S): 0.896 0.234 -1.738 0.291 0.200 0.553 RESID 43 (Y): -0.657 0.342 -1.633 0.218 1.335 -0.077 RESID 44 (G): 20.639 ----- 0.109 -0.948 ----- -0.708 RESID 45 (L): 2.427 -0.222 -2.332 2.118 -0.089 -0.232 RESID 46 (D): 4.009 0.258 -0.756 -1.468 0.281 -0.629 RESID 47 (S): -1.299 -0.166 -0.558 0.681 -0.474 0.047 RESID 48 (V): 1.548 -0.199 1.874 1.130 0.309 -0.676 RESID 49 (Y): -0.479 0.350 1.399 -1.559 0.881 1.218 RESID 50 (A): -1.415 -0.128 -0.659 0.585 0.707 0.578 RESID 51 (L): -0.207 0.087 1.097 -0.042 -0.246 0.283 RESID 52 (S): 1.737 0.292 0.566 0.529 -0.026 0.022 RESID 53 (I): 0.452 0.119 -0.284 1.817 1.694 -0.212 RESID 54 (A): -0.427 0.017 -0.700 0.625 0.010 0.131 RESID 55 (A): -0.694 0.283 1.101 0.488 -0.211 0.054 RESID 56 (E): -0.595 0.316 1.242 0.887 0.089 0.098 RESID 57 (L): 2.881 -0.508 -0.916 -0.501 0.253 0.096 RESID 58 (E): 1.268 0.028 0.468 0.957 0.785 0.062 RESID 59 (D): -3.004 0.155 -0.670 0.158 1.134 0.023 RESID 60 (H): -0.939 0.004 -0.246 -0.325 -0.247 0.708 RESID 61 (L): -2.926 -0.086 0.052 0.812 2.202 0.841 RESID 62 (D): -0.202 0.167 -0.546 -0.721 -0.154 0.481 RESID 63 (V): -2.869 0.059 0.326 -0.141 -0.188 -0.288 RESID 64 (S): -0.656 0.053 0.095 -0.187 0.061 -0.015 RESID 65 (L): -0.532 -0.162 -0.666 -0.694 1.115 0.713 RESID 66 (D): 3.989 -0.136 -0.260 0.180 -0.626 0.413 RESID 67 (P): ----- -0.090 -0.900 -0.943 0.038 ----- RESID 68 (T): -0.721 0.051 -0.471 -0.346 0.150 0.192 RESID 69 (L): 3.327 0.213 0.577 1.071 1.075 0.167 RESID 70 (I): -4.058 0.161 -2.128 -2.300 -0.023 0.066 RESID 71 (W): -0.550 0.138 0.766 -1.182 0.096 -0.394 RESID 72 (D): -1.799 -0.284 -0.573 -0.116 -0.930 0.338 RESID 73 (H): -1.493 -0.005 -2.071 1.038 0.230 0.037 RESID 74 (P): ----- 0.362 0.229 1.176 -0.767 ----- RESID 75 (T): 2.235 0.098 -1.008 -0.381 -1.185 0.205 RESID 76 (I): 2.020 -0.131 1.758 3.365 0.681 0.858 RESID 77 (D): 3.086 0.134 0.650 0.729 -0.395 1.402 RESID 78 (A): 2.010 0.161 0.845 0.015 0.522 1.007 RESID 79 (L): 1.867 -0.107 -0.902 0.547 0.935 1.137 RESID 80 (S): -1.360 0.232 -1.547 -4.042 0.126 -0.330 RESID 81 (T): -1.620 0.297 -0.007 2.280 -1.845 -0.254 RESID 82 (A): -0.330 -0.000 1.248 -0.457 -0.964 0.069 RESID 83 (L): -1.567 -0.125 -0.742 0.136 0.279 0.431 RESID 84 (V): -1.833 0.023 0.419 0.899 -0.429 -0.618 RESID 85 (A): -1.163 0.136 0.100 -0.630 0.094 -0.414 RESID 86 (E): -1.419 0.089 0.378 -1.142 0.249 -0.071 RESID 87 (L): 1.544 -0.167 0.454 1.071 -0.697 -0.264 RESID 88 (R): -0.890 0.024 0.811 0.204 -0.419 0.121 RESID 89 (S): 1.808 -0.032 -0.381 0.419 -0.159 -0.123 DATA CS_STAT_INFO N RMS: 4.737 ppm Count: 82 Average Difference: -0.066 +/- 4.766 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 90 Average Difference: -0.060 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 1.027 ppm Count: 87 Average Difference: -0.012 +/- 1.033 ppm DATA CS_STAT_INFO CA RMS: 1.202 ppm Count: 87 Average Difference: -0.051 +/- 1.208 ppm DATA CS_STAT_INFO CB RMS: 0.928 ppm Count: 84 Average Difference: -0.153 +/- 0.921 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 82 Average Difference: -0.143 +/- 0.513 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.433 4.433 4.428 0.005 RESID 3 (M): C 176.329 176.329 176.285 0.044 RESID 3 (M): CA 55.845 55.845 55.533 0.312 RESID 3 (M): CB 32.364 32.364 31.446 0.918 RESID 4 (S): N 116.189 116.189 116.610 -0.421 RESID 4 (S): HA 4.405 4.405 4.005 0.400 RESID 4 (S): C 174.319 174.319 174.489 -0.170 RESID 4 (S): CA 58.848 58.848 61.658 -2.810 RESID 4 (S): CB 63.741 63.741 62.235 1.506 RESID 4 (S): H 8.371 8.371 8.773 -0.402 RESID 5 (D): N 121.631 121.631 118.854 2.777 RESID 5 (D): HA 4.631 4.631 4.330 0.301 RESID 5 (D): C 176.127 176.127 175.935 0.192 RESID 5 (D): CA 54.410 54.410 55.770 -1.360 RESID 5 (D): CB 41.073 41.073 39.956 1.117 RESID 5 (D): H 8.350 8.350 8.714 -0.364 RESID 6 (L): N 122.230 122.230 119.714 2.516 RESID 6 (L): HA 4.325 4.325 4.272 0.053 RESID 6 (L): C 177.530 177.530 176.328 1.202 RESID 6 (L): CA 55.216 55.216 55.511 -0.295 RESID 6 (L): CB 41.936 41.936 42.866 -0.930 RESID 6 (L): H 8.136 8.136 7.862 0.274 RESID 7 (S): N 117.472 117.472 113.080 4.392 RESID 7 (S): HA 4.394 4.394 4.520 -0.126 RESID 7 (S): C 174.615 174.615 174.489 0.126 RESID 7 (S): CA 58.950 58.950 58.565 0.385 RESID 7 (S): CB 63.710 63.710 63.910 -0.200 RESID 7 (S): H 8.407 8.407 8.021 0.386 RESID 8 (T): N 113.875 113.875 111.361 2.514 RESID 8 (T): HA 4.566 4.566 4.310 0.256 RESID 8 (T): C 173.995 173.995 173.802 0.193 RESID 8 (T): CA 61.772 61.772 62.061 -0.289 RESID 8 (T): CB 69.595 69.595 67.625 1.970 RESID 8 (T): H 7.920 7.920 8.374 -0.454 RESID 9 (A): N 126.484 126.484 121.811 4.673 RESID 9 (A): HA 4.537 4.537 4.430 0.107 RESID 9 (A): C 174.855 174.855 174.317 0.538 RESID 9 (A): CA 50.848 50.848 50.998 -0.150 RESID 9 (A): CB 18.062 18.062 18.273 -0.211 RESID 9 (A): H 8.177 8.177 7.298 0.879 RESID 10 (P): HA 4.538 4.538 4.411 0.127 RESID 10 (P): C 176.362 176.362 176.156 0.206 RESID 10 (P): CA 62.879 62.879 63.138 -0.259 RESID 10 (P): CB 31.840 31.840 31.767 0.073 RESID 11 (T): N 110.399 110.399 119.309 -8.910 RESID 11 (T): HA 4.399 4.399 4.619 -0.220 RESID 11 (T): C 175.097 175.097 175.933 -0.836 RESID 11 (T): CA 60.273 60.273 60.749 -0.476 RESID 11 (T): CB 71.369 71.369 71.319 0.050 RESID 11 (T): H 7.945 7.945 8.692 -0.747 RESID 12 (L): N 122.488 122.488 123.707 -1.219 RESID 12 (L): HA 3.922 3.922 3.913 0.009 RESID 12 (L): C 178.399 178.399 178.073 0.326 RESID 12 (L): CA 58.947 58.947 59.636 -0.689 RESID 12 (L): CB 42.006 42.006 41.202 0.805 RESID 12 (L): H 8.802 8.802 8.851 -0.049 RESID 13 (D): N 115.249 115.249 116.910 -1.661 RESID 13 (D): HA 4.406 4.406 4.450 -0.044 RESID 13 (D): C 178.443 178.443 178.988 -0.545 RESID 13 (D): CA 57.507 57.507 57.637 -0.130 RESID 13 (D): CB 40.704 40.704 39.722 0.982 RESID 13 (D): H 8.316 8.316 8.807 -0.491 RESID 14 (S): N 115.362 115.362 116.637 -1.275 RESID 14 (S): HA 4.327 4.327 4.288 0.039 RESID 14 (S): C 177.578 177.578 176.715 0.863 RESID 14 (S): CA 61.326 61.326 61.227 0.099 RESID 14 (S): CB 62.795 62.795 63.130 -0.335 RESID 14 (S): H 7.997 7.997 7.769 0.228 RESID 15 (L): N 125.243 125.243 123.379 1.864 RESID 15 (L): HA 4.354 4.354 4.347 0.007 RESID 15 (L): C 178.061 178.061 178.946 -0.885 RESID 15 (L): CA 57.951 57.951 57.728 0.223 RESID 15 (L): CB 42.171 42.171 41.522 0.649 RESID 15 (L): H 8.351 8.351 8.522 -0.171 RESID 16 (R): N 119.501 119.501 120.169 -0.668 RESID 16 (R): HA 3.894 3.894 3.899 -0.005 RESID 16 (R): C 177.873 177.873 178.475 -0.602 RESID 16 (R): CA 61.062 61.062 59.562 1.500 RESID 16 (R): CB 30.629 30.629 30.016 0.613 RESID 16 (R): H 8.492 8.492 8.370 0.122 RESID 17 (V): N 116.369 116.369 115.133 1.236 RESID 17 (V): HA 3.625 3.625 3.749 -0.124 RESID 17 (V): C 177.909 177.909 177.551 0.358 RESID 17 (V): CA 66.311 66.311 65.748 0.563 RESID 17 (V): CB 32.004 32.004 31.298 0.706 RESID 17 (V): H 7.669 7.669 7.866 -0.197 RESID 18 (W): N 120.931 120.931 122.163 -1.232 RESID 18 (W): HA 4.105 4.105 4.333 -0.228 RESID 18 (W): C 179.322 179.322 177.261 2.061 RESID 18 (W): CA 62.090 62.090 59.898 2.192 RESID 18 (W): CB 29.281 29.281 28.919 0.362 RESID 18 (W): H 7.897 7.897 8.251 -0.354 RESID 19 (L): N 119.716 119.716 120.997 -1.281 RESID 19 (L): HA 3.792 3.792 2.299 1.493 RESID 19 (L): C 178.608 178.608 178.516 0.092 RESID 19 (L): CA 58.306 58.306 57.395 0.911 RESID 19 (L): CB 43.542 43.542 41.485 2.057 RESID 19 (L): H 9.081 9.081 7.290 1.791 RESID 20 (V): N 120.030 120.030 119.185 0.845 RESID 20 (V): HA 3.255 3.255 3.404 -0.149 RESID 20 (V): C 177.019 177.019 177.136 -0.117 RESID 20 (V): CA 67.717 67.717 66.437 1.280 RESID 20 (V): CB 31.267 31.267 31.725 -0.458 RESID 20 (V): H 8.352 8.352 7.546 0.806 RESID 21 (D): N 118.576 118.576 120.478 -1.902 RESID 21 (D): HA 4.194 4.194 4.274 -0.080 RESID 21 (D): C 179.001 179.001 177.818 1.183 RESID 21 (D): CA 57.423 57.423 57.214 0.209 RESID 21 (D): CB 40.153 40.153 40.145 0.008 RESID 21 (D): H 7.483 7.483 8.424 -0.941 RESID 22 (C): N 121.824 121.824 118.669 3.155 RESID 22 (C): HA 3.764 3.764 4.127 -0.363 RESID 22 (C): C 178.089 178.089 176.971 1.118 RESID 22 (C): CA 61.882 61.882 62.822 -0.940 RESID 22 (C): CB 26.883 26.883 27.276 -0.393 RESID 22 (C): H 8.203 8.203 8.063 0.140 RESID 23 (V): N 120.075 120.075 120.063 0.012 RESID 23 (V): HA 3.355 3.355 3.551 -0.196 RESID 23 (V): C 177.280 177.280 177.780 -0.500 RESID 23 (V): CA 67.315 67.315 65.937 1.378 RESID 23 (V): CB 31.574 31.574 30.689 0.885 RESID 23 (V): H 8.716 8.716 7.688 1.028 RESID 24 (A): N 121.336 121.336 122.080 -0.744 RESID 24 (A): HA 3.617 3.617 3.887 -0.270 RESID 24 (A): C 180.241 180.241 179.890 0.351 RESID 24 (A): CA 56.165 56.165 55.538 0.627 RESID 24 (A): CB 17.269 17.269 18.138 -0.869 RESID 24 (A): H 8.720 8.720 8.275 0.445 RESID 25 (G): N 127.230 127.230 106.546 20.684 RESID 25 (G): C 176.751 176.751 175.637 1.114 RESID 25 (G): CA 46.725 46.725 46.559 0.167 RESID 25 (G): H 7.999 7.999 7.933 0.066 RESID 26 (H): N 118.391 118.391 119.872 -1.481 RESID 26 (H): HA 4.320 4.320 4.291 0.029 RESID 26 (H): C 176.194 176.194 176.946 -0.752 RESID 26 (H): CA 59.195 59.195 58.461 0.734 RESID 26 (H): CB 29.148 29.148 29.705 -0.557 RESID 26 (H): H 7.777 7.777 7.925 -0.148 RESID 27 (L): N 115.175 115.175 117.226 -2.051 RESID 27 (L): HA 4.050 4.050 3.775 0.275 RESID 27 (L): C 176.896 176.896 177.923 -1.027 RESID 27 (L): CA 54.956 54.956 55.833 -0.877 RESID 27 (L): CB 42.363 42.363 43.106 -0.743 RESID 27 (L): H 7.955 7.955 8.191 -0.236 RESID 28 (G): N 109.489 109.489 106.395 3.094 RESID 28 (G): C 174.510 174.510 174.723 -0.213 RESID 28 (G): CA 46.760 46.760 45.337 1.423 RESID 28 (G): H 7.768 7.768 8.171 -0.403 RESID 29 (L): N 118.747 118.747 119.998 -1.251 RESID 29 (L): HA 4.595 4.595 4.284 0.311 RESID 29 (L): C 175.604 175.604 176.327 -0.723 RESID 29 (L): CA 52.510 52.510 54.500 -1.990 RESID 29 (L): CB 45.600 45.600 42.462 3.138 RESID 29 (L): H 7.883 7.883 7.385 0.498 RESID 30 (D): N 119.300 119.300 119.250 0.050 RESID 30 (D): HA 4.483 4.483 4.609 -0.126 RESID 30 (D): C 178.020 178.020 176.783 1.237 RESID 30 (D): CA 53.754 53.754 53.429 0.325 RESID 30 (D): CB 41.508 41.508 42.464 -0.956 RESID 30 (D): H 8.339 8.339 8.450 -0.112 RESID 31 (A): N 107.440 107.440 130.485 -23.045 RESID 31 (A): HA 3.628 3.628 4.005 -0.377 RESID 31 (A): C 178.446 178.446 178.643 -0.197 RESID 31 (A): CA 55.454 55.454 54.774 0.680 RESID 31 (A): CB 18.717 18.717 18.701 0.016 RESID 31 (A): H 9.073 9.073 8.797 0.276 RESID 32 (A): N 117.027 117.027 119.878 -2.851 RESID 32 (A): HA 4.124 4.124 4.193 -0.069 RESID 32 (A): C 178.812 178.812 178.124 0.688 RESID 32 (A): CA 53.841 53.841 54.530 -0.689 RESID 32 (A): CB 18.597 18.597 19.017 -0.419 RESID 32 (A): H 8.371 8.371 8.747 -0.376 RESID 33 (T): N 107.351 107.351 109.029 -1.678 RESID 33 (T): HA 4.314 4.314 4.643 -0.329 RESID 33 (T): C 174.256 174.256 174.193 0.063 RESID 33 (T): CA 61.934 61.934 60.924 1.010 RESID 33 (T): CB 69.812 69.812 69.825 -0.013 RESID 33 (T): H 7.870 7.870 7.629 0.241 RESID 34 (I): N 122.110 122.110 122.260 -0.150 RESID 34 (I): HA 3.641 3.641 4.086 -0.445 RESID 34 (I): C 174.236 174.236 176.404 -2.168 RESID 34 (I): CA 60.686 60.686 62.204 -1.518 RESID 34 (I): CB 36.987 36.987 38.411 -1.424 RESID 34 (I): H 7.006 7.006 7.715 -0.709 RESID 35 (A): N 107.070 107.070 118.056 -10.986 RESID 35 (A): HA 4.763 4.763 4.379 0.384 RESID 35 (A): C 179.475 179.475 178.951 0.524 RESID 35 (A): CA 50.806 50.806 52.789 -1.983 RESID 35 (A): CB 20.294 20.294 18.589 1.705 RESID 35 (A): H 8.445 8.445 8.148 0.297 RESID 36 (T): N 112.131 112.131 115.275 -3.144 RESID 36 (T): HA 4.124 4.124 3.888 0.236 RESID 36 (T): C 173.072 173.072 174.738 -1.666 RESID 36 (T): CA 64.129 64.129 65.828 -1.699 RESID 36 (T): CB 67.363 67.363 68.436 -1.073 RESID 36 (T): H 9.005 9.005 8.483 0.522 RESID 37 (D): N 116.976 116.976 119.368 -2.392 RESID 37 (D): HA 4.752 4.752 4.819 -0.067 RESID 37 (D): C 175.440 175.440 175.166 0.274 RESID 37 (D): CA 52.265 52.265 52.903 -0.638 RESID 37 (D): CB 40.676 40.676 40.765 -0.089 RESID 37 (D): H 8.599 8.599 8.263 0.336 RESID 38 (L): N 120.576 120.576 120.677 -0.101 RESID 38 (L): HA 4.966 4.966 4.783 0.183 RESID 38 (L): C 174.342 174.342 174.611 -0.269 RESID 38 (L): CA 51.765 51.765 51.897 -0.132 RESID 38 (L): CB 43.470 43.470 45.364 -1.894 RESID 38 (L): H 6.888 6.888 8.211 -1.323 RESID 39 (P): HA 4.326 4.326 4.837 -0.511 RESID 39 (P): C 179.463 179.463 178.070 1.393 RESID 39 (P): CA 62.686 62.686 61.964 0.722 RESID 39 (P): CB 32.013 32.013 32.660 -0.647 RESID 40 (L): N 124.956 124.956 115.686 9.270 RESID 40 (L): HA 4.293 4.293 3.853 0.440 RESID 40 (L): C 179.437 179.437 178.455 0.982 RESID 40 (L): CA 57.933 57.933 57.724 0.209 RESID 40 (L): CB 42.555 42.555 40.616 1.939 RESID 40 (L): H 9.138 9.138 7.993 1.145 RESID 41 (T): N 110.392 110.392 111.910 -1.518 RESID 41 (T): HA 4.291 4.291 3.951 0.340 RESID 41 (T): C 178.361 178.361 176.481 1.880 RESID 41 (T): CA 64.361 64.361 65.831 -1.470 RESID 41 (T): CB 68.141 68.141 67.963 0.178 RESID 41 (T): H 8.111 8.111 8.226 -0.115 RESID 42 (S): N 119.740 119.740 119.028 0.712 RESID 42 (S): HA 4.271 4.271 3.997 0.274 RESID 42 (S): C 174.329 174.329 176.068 -1.739 RESID 42 (S): CA 61.374 61.374 61.019 0.355 RESID 42 (S): CB 62.709 62.709 62.577 0.132 RESID 42 (S): H 8.185 8.185 7.620 0.565 RESID 43 (Y): N 118.040 118.040 120.214 -2.174 RESID 43 (Y): HA 4.684 4.684 4.378 0.306 RESID 43 (Y): C 175.130 175.130 176.720 -1.590 RESID 43 (Y): CA 57.491 57.491 57.100 0.391 RESID 43 (Y): CB 39.154 39.154 37.973 1.181 RESID 43 (Y): H 7.306 7.306 7.401 -0.095 RESID 44 (G): N 128.440 128.440 107.922 20.518 RESID 44 (G): C 174.473 174.473 174.698 -0.225 RESID 44 (G): CA 44.749 44.749 45.761 -1.012 RESID 44 (G): H 7.581 7.581 8.249 -0.668 RESID 45 (L): N 119.632 119.632 117.495 2.137 RESID 45 (L): HA 4.062 4.062 4.269 -0.207 RESID 45 (L): C 174.242 174.242 176.542 -2.300 RESID 45 (L): CA 56.991 56.991 54.752 2.239 RESID 45 (L): CB 42.355 42.355 42.566 -0.211 RESID 45 (L): H 7.186 7.186 7.606 -0.420 RESID 46 (D): N 125.972 125.972 121.197 4.775 RESID 46 (D): HA 4.948 4.948 4.684 0.264 RESID 46 (D): C 176.681 176.681 177.505 -0.824 RESID 46 (D): CA 52.602 52.602 53.469 -0.867 RESID 46 (D): CB 42.627 42.627 42.710 -0.083 RESID 46 (D): H 7.639 7.639 8.113 -0.474 RESID 47 (S): N 114.070 114.070 115.838 -1.768 RESID 47 (S): HA 4.258 4.258 4.442 -0.184 RESID 47 (S): C 175.752 175.752 176.240 -0.488 RESID 47 (S): CA 62.092 62.092 61.115 0.977 RESID 47 (S): CB 62.795 62.795 63.288 -0.493 RESID 47 (S): H 8.689 8.689 8.705 -0.016 RESID 48 (V): N 122.568 122.568 121.367 1.201 RESID 48 (V): HA 3.718 3.718 3.869 -0.151 RESID 48 (V): C 179.567 179.567 177.606 1.961 RESID 48 (V): CA 66.184 66.184 65.070 1.113 RESID 48 (V): CB 31.441 31.441 31.385 0.056 RESID 48 (V): H 7.601 7.601 7.856 -0.255 RESID 49 (Y): N 120.689 120.689 120.410 0.279 RESID 49 (Y): HA 4.449 4.449 4.080 0.369 RESID 49 (Y): C 178.575 178.575 177.183 1.392 RESID 49 (Y): CA 60.553 60.553 62.533 -1.980 RESID 49 (Y): CB 38.878 38.878 37.839 1.039 RESID 49 (Y): H 8.656 8.656 7.470 1.186 RESID 50 (A): N 120.368 120.368 121.513 -1.145 RESID 50 (A): HA 3.755 3.755 3.933 -0.178 RESID 50 (A): C 178.950 178.950 179.635 -0.685 RESID 50 (A): CA 55.923 55.923 54.839 1.084 RESID 50 (A): CB 18.301 18.301 17.666 0.635 RESID 50 (A): H 8.610 8.610 7.934 0.676 RESID 51 (L): N 117.217 117.217 119.276 -2.059 RESID 51 (L): HA 4.087 4.087 3.834 0.253 RESID 51 (L): C 179.836 179.836 178.828 1.008 RESID 51 (L): CA 57.982 57.982 58.227 -0.245 RESID 51 (L): CB 41.649 41.649 41.989 -0.340 RESID 51 (L): H 7.777 7.777 7.592 0.185 RESID 52 (S): N 116.010 116.010 113.809 2.201 RESID 52 (S): HA 4.322 4.322 4.130 0.192 RESID 52 (S): C 177.047 177.047 176.782 0.265 RESID 52 (S): CA 61.819 61.819 61.583 0.236 RESID 52 (S): CB 62.775 62.775 63.087 -0.312 RESID 52 (S): H 7.698 7.698 7.500 0.198 RESID 53 (I): N 122.233 122.233 121.945 0.288 RESID 53 (I): HA 3.568 3.568 3.541 0.027 RESID 53 (I): C 177.401 177.401 177.638 -0.237 RESID 53 (I): CA 64.772 64.772 64.195 0.577 RESID 53 (I): CB 37.757 37.757 36.696 1.061 RESID 53 (I): H 8.123 8.123 8.548 -0.425 RESID 54 (A): N 121.615 121.615 121.828 -0.213 RESID 54 (A): HA 3.903 3.903 3.878 0.025 RESID 54 (A): C 178.862 178.862 179.401 -0.539 RESID 54 (A): CA 55.935 55.935 55.230 0.706 RESID 54 (A): CB 17.757 17.757 17.730 0.027 RESID 54 (A): H 8.237 8.237 8.518 -0.281 RESID 55 (A): N 118.798 118.798 120.991 -2.193 RESID 55 (A): HA 4.294 4.294 3.931 0.363 RESID 55 (A): C 180.737 180.737 179.695 1.042 RESID 55 (A): CA 54.997 54.997 54.866 0.131 RESID 55 (A): CB 18.034 18.034 18.418 -0.384 RESID 55 (A): H 7.852 7.852 7.605 0.247 RESID 56 (E): N 119.441 119.441 119.659 -0.218 RESID 56 (E): HA 4.307 4.307 3.972 0.335 RESID 56 (E): C 180.105 180.105 179.216 0.889 RESID 56 (E): CA 59.537 59.537 59.193 0.344 RESID 56 (E): CB 29.437 29.437 29.499 -0.062 RESID 56 (E): H 7.884 7.884 7.803 0.081 RESID 57 (L): N 121.936 121.936 119.084 2.852 RESID 57 (L): HA 3.921 3.921 4.037 -0.116 RESID 57 (L): C 178.628 178.628 179.098 -0.470 RESID 57 (L): CA 58.266 58.266 58.885 -0.619 RESID 57 (L): CB 42.326 42.326 42.108 0.218 RESID 57 (L): H 8.620 8.620 8.430 0.190 RESID 58 (E): N 119.453 119.453 117.666 1.787 RESID 58 (E): HA 4.021 4.021 3.907 0.114 RESID 58 (E): C 179.471 179.471 179.026 0.445 RESID 58 (E): CA 59.998 59.998 59.113 0.885 RESID 58 (E): CB 29.703 29.703 28.955 0.748 RESID 58 (E): H 8.481 8.481 8.015 0.466 RESID 59 (D): N 117.533 117.533 119.475 -1.942 RESID 59 (D): HA 4.475 4.475 4.435 0.040 RESID 59 (D): C 177.832 177.832 178.729 -0.897 RESID 59 (D): CA 56.730 56.730 56.463 0.267 RESID 59 (D): CB 41.579 41.579 40.903 0.676 RESID 59 (D): H 7.768 7.768 8.188 -0.420 RESID 60 (H): N 116.220 116.220 118.396 -2.176 RESID 60 (H): HA 4.407 4.407 4.336 0.071 RESID 60 (H): C 175.797 175.797 176.116 -0.319 RESID 60 (H): CA 58.155 58.155 58.327 -0.172 RESID 60 (H): CB 29.910 29.910 29.939 -0.029 RESID 60 (H): H 8.276 8.276 7.739 0.537 RESID 61 (L): N 115.186 115.186 116.432 -1.246 RESID 61 (L): HA 4.182 4.182 4.269 -0.087 RESID 61 (L): C 175.794 175.794 175.839 -0.045 RESID 61 (L): CA 54.363 54.363 53.446 0.917 RESID 61 (L): CB 43.226 43.226 39.762 3.464 RESID 61 (L): H 8.210 8.210 7.321 0.889 RESID 62 (D): N 119.028 119.028 116.765 2.263 RESID 62 (D): HA 4.429 4.429 4.233 0.196 RESID 62 (D): C 174.610 174.610 175.266 -0.656 RESID 62 (D): CA 54.914 54.914 55.755 -0.841 RESID 62 (D): CB 39.379 39.379 38.547 0.832 RESID 62 (D): H 8.019 8.019 7.587 0.432 RESID 63 (V): N 110.967 110.967 112.542 -1.575 RESID 63 (V): HA 4.526 4.526 4.502 0.024 RESID 63 (V): C 174.227 174.227 173.500 0.727 RESID 63 (V): CA 59.196 59.196 59.761 -0.565 RESID 63 (V): CB 35.518 35.518 35.596 -0.078 RESID 63 (V): H 7.394 7.394 7.851 -0.457 RESID 64 (S): N 116.252 116.252 116.308 -0.056 RESID 64 (S): HA 4.648 4.648 5.115 -0.467 RESID 64 (S): C 174.091 174.091 174.036 0.055 RESID 64 (S): CA 57.416 57.416 56.814 0.602 RESID 64 (S): CB 63.835 63.835 64.868 -1.033 RESID 64 (S): H 8.214 8.214 7.892 0.322 RESID 65 (L): N 125.917 125.917 122.480 3.437 RESID 65 (L): HA 4.548 4.548 4.970 -0.422 RESID 65 (L): C 175.819 175.819 176.499 -0.680 RESID 65 (L): CA 53.530 53.530 53.519 0.011 RESID 65 (L): CB 44.310 44.310 43.240 1.070 RESID 65 (L): H 9.101 9.101 8.281 0.820 RESID 66 (D): N 124.439 124.439 119.545 4.894 RESID 66 (D): HA 4.812 4.812 5.047 -0.235 RESID 66 (D): C 175.761 175.761 175.571 0.190 RESID 66 (D): CA 51.788 51.788 52.181 -0.393 RESID 66 (D): CB 42.170 42.170 42.253 -0.083 RESID 66 (D): H 8.514 8.514 8.406 0.108 RESID 67 (P): HA 4.215 4.215 4.366 -0.151 RESID 67 (P): C 177.725 177.725 178.490 -0.765 RESID 67 (P): CA 64.891 64.891 65.530 -0.639 RESID 67 (P): CB 32.124 32.124 32.237 -0.113 RESID 68 (T): N 110.689 110.689 113.712 -3.023 RESID 68 (T): HA 4.340 4.340 4.282 0.058 RESID 68 (T): C 175.675 175.675 176.092 -0.417 RESID 68 (T): CA 64.362 64.362 65.004 -0.642 RESID 68 (T): CB 69.016 69.016 68.745 0.271 RESID 68 (T): H 8.459 8.459 8.298 0.161 RESID 69 (L): N 122.728 122.728 121.779 0.949 RESID 69 (L): HA 4.211 4.211 3.987 0.224 RESID 69 (L): C 178.891 178.891 177.405 1.486 RESID 69 (L): CA 58.293 58.293 57.586 0.707 RESID 69 (L): CB 42.727 42.727 41.955 0.772 RESID 69 (L): H 7.808 7.808 7.537 0.271 RESID 70 (I): N 115.781 115.781 118.596 -2.815 RESID 70 (I): HA 3.728 3.728 3.547 0.181 RESID 70 (I): C 175.998 175.998 177.143 -1.145 RESID 70 (I): CA 63.215 63.215 65.457 -2.243 RESID 70 (I): CB 37.580 37.580 37.816 -0.236 RESID 70 (I): H 7.651 7.651 7.352 0.299 RESID 71 (W): N 118.548 118.548 115.934 2.614 RESID 71 (W): HA 4.501 4.501 4.408 0.093 RESID 71 (W): C 177.869 177.869 176.697 1.172 RESID 71 (W): CA 57.874 57.874 57.564 0.310 RESID 71 (W): CB 29.419 29.419 29.396 0.023 RESID 71 (W): H 7.207 7.207 7.364 -0.157 RESID 72 (D): N 116.858 116.858 118.091 -1.233 RESID 72 (D): HA 4.465 4.465 4.723 -0.258 RESID 72 (D): C 176.148 176.148 176.852 -0.704 RESID 72 (D): CA 55.103 55.103 55.220 -0.117 RESID 72 (D): CB 40.701 40.701 41.838 -1.137 RESID 72 (D): H 8.070 8.070 7.878 0.192 RESID 73 (H): N 116.676 116.676 117.400 -0.724 RESID 73 (H): HA 4.967 4.967 5.057 -0.090 RESID 73 (H): C 171.662 171.662 173.880 -2.218 RESID 73 (H): CA 53.085 53.085 51.798 1.287 RESID 73 (H): CB 28.462 28.462 29.039 -0.577 RESID 73 (H): H 7.550 7.550 7.871 -0.321 RESID 74 (P): HA 4.744 4.744 4.405 0.339 RESID 74 (P): C 176.973 176.973 176.788 0.185 RESID 74 (P): CA 65.121 65.121 63.828 1.293 RESID 74 (P): CB 31.743 31.743 32.605 -0.862 RESID 75 (T): N 109.710 109.710 108.553 1.157 RESID 75 (T): HA 4.799 4.799 4.718 0.081 RESID 75 (T): C 174.104 174.104 174.960 -0.856 RESID 75 (T): CA 58.430 58.430 59.132 -0.702 RESID 75 (T): CB 71.148 71.148 72.344 -1.196 RESID 75 (T): H 7.495 7.495 7.271 0.224 RESID 76 (I): N 123.173 123.173 121.232 1.941 RESID 76 (I): HA 3.722 3.722 3.818 -0.096 RESID 76 (I): C 179.258 179.258 177.296 1.962 RESID 76 (I): CA 65.894 65.894 64.599 1.295 RESID 76 (I): CB 37.014 37.014 37.770 -0.756 RESID 76 (I): H 9.386 9.386 8.620 0.766 RESID 77 (D): N 123.849 123.849 120.216 3.633 RESID 77 (D): HA 4.338 4.338 4.240 0.098 RESID 77 (D): C 178.211 178.211 177.191 1.020 RESID 77 (D): CA 58.388 58.388 57.344 1.044 RESID 77 (D): CB 40.090 40.090 40.464 -0.374 RESID 77 (D): H 9.561 9.561 8.464 1.097 RESID 78 (A): N 123.718 123.718 121.189 2.529 RESID 78 (A): HA 4.183 4.183 4.016 0.167 RESID 78 (A): C 180.705 180.705 179.781 0.924 RESID 78 (A): CA 54.837 54.837 54.655 0.182 RESID 78 (A): CB 18.918 18.918 18.495 0.423 RESID 78 (A): H 8.441 8.441 7.429 1.012 RESID 79 (L): N 121.699 121.699 119.944 1.755 RESID 79 (L): HA 3.955 3.955 4.058 -0.103 RESID 79 (L): C 178.243 178.243 178.888 -0.645 RESID 79 (L): CA 58.153 58.153 57.684 0.469 RESID 79 (L): CB 41.845 41.845 41.137 0.708 RESID 79 (L): H 8.961 8.961 7.984 0.977 RESID 80 (S): N 113.533 113.533 114.066 -0.533 RESID 80 (S): HA 4.477 4.477 4.184 0.293 RESID 80 (S): C 175.479 175.479 176.906 -1.427 RESID 80 (S): CA 58.342 58.342 61.769 -3.427 RESID 80 (S): CB 62.825 62.825 62.886 -0.061 RESID 80 (S): H 8.573 8.573 8.986 -0.413 RESID 81 (T): N 117.244 117.244 119.538 -2.294 RESID 81 (T): HA 4.202 4.202 3.954 0.248 RESID 81 (T): C 176.420 176.420 176.585 -0.165 RESID 81 (T): CA 68.943 68.943 66.515 2.428 RESID 81 (T): CB 66.779 66.779 68.575 -1.796 RESID 81 (T): H 7.717 7.717 7.853 -0.136 RESID 82 (A): N 123.805 123.805 124.217 -0.412 RESID 82 (A): HA 4.046 4.046 4.156 -0.110 RESID 82 (A): C 180.264 180.264 179.581 0.683 RESID 82 (A): CA 54.738 54.738 54.945 -0.207 RESID 82 (A): CB 17.419 17.419 18.137 -0.718 RESID 82 (A): H 7.807 7.807 8.093 -0.286 RESID 83 (L): N 118.447 118.447 119.902 -1.455 RESID 83 (L): HA 3.924 3.924 4.039 -0.115 RESID 83 (L): C 178.602 178.602 179.543 -0.941 RESID 83 (L): CA 57.688 57.688 57.657 0.031 RESID 83 (L): CB 42.501 42.501 42.300 0.201 RESID 83 (L): H 8.296 8.296 8.195 0.101 RESID 84 (V): N 117.009 117.009 118.983 -1.974 RESID 84 (V): HA 3.605 3.605 3.621 -0.016 RESID 84 (V): C 177.903 177.903 177.136 0.767 RESID 84 (V): CA 66.418 66.418 65.457 0.961 RESID 84 (V): CB 31.357 31.357 31.911 -0.554 RESID 84 (V): H 7.891 7.891 8.629 -0.738 RESID 85 (A): N 120.913 120.913 122.246 -1.333 RESID 85 (A): HA 4.170 4.170 4.343 -0.173 RESID 85 (A): C 179.937 179.937 178.804 1.133 RESID 85 (A): CA 54.618 54.618 54.656 -0.038 RESID 85 (A): CB 18.111 18.111 18.295 -0.184 RESID 85 (A): H 7.479 7.479 7.598 -0.119 RESID 86 (E): N 116.850 116.850 117.436 -0.586 RESID 86 (E): HA 4.182 4.182 4.146 0.036 RESID 86 (E): C 178.085 178.085 177.639 0.446 RESID 86 (E): CA 57.388 57.388 58.135 -0.747 RESID 86 (E): CB 29.520 29.520 29.678 -0.158 RESID 86 (E): H 7.705 7.705 7.899 -0.194 RESID 87 (L): N 119.107 119.107 117.068 2.039 RESID 87 (L): HA 4.188 4.188 4.400 -0.212 RESID 87 (L): C 177.554 177.554 175.400 2.154 RESID 87 (L): CA 56.027 56.027 54.819 1.208 RESID 87 (L): CB 42.003 42.003 43.464 -1.461 RESID 87 (L): H 7.832 7.832 7.654 0.178 RESID 88 (R): N 119.046 119.046 119.354 -0.308 RESID 88 (R): HA 4.336 4.336 4.542 -0.206 RESID 88 (R): C 176.360 176.360 174.509 1.851 RESID 88 (R): CA 56.529 56.529 55.398 1.131 RESID 88 (R): CB 30.599 30.599 32.504 -1.905 RESID 88 (R): H 7.922 7.922 7.151 0.771 RESID 89 (S): N 116.398 116.398 120.042 -3.644 RESID 89 (S): HA 4.441 4.441 4.691 -0.250 RESID 89 (S): C 173.377 173.377 173.728 -0.351 RESID 89 (S): CA 58.396 58.396 57.320 1.076 RESID 89 (S): CB 64.055 64.055 64.603 -0.548 RESID 89 (S): H 8.051 8.051 8.599 -0.548 N HA C CA CB H RESID 4 (S): -0.421 0.400 -0.170 -2.810 1.506 -0.402 RESID 5 (D): 2.777 0.301 0.192 -1.360 1.117 -0.364 RESID 6 (L): 2.516 0.053 1.202 -0.295 -0.930 0.274 RESID 7 (S): 4.392 -0.126 0.126 0.385 -0.200 0.386 RESID 8 (T): 2.514 0.256 0.193 -0.289 1.970 -0.454 RESID 9 (A): 4.673 0.107 0.538 -0.150 -0.211 0.879 RESID 10 (P): ----- 0.127 0.206 -0.259 0.073 ----- RESID 11 (T): -8.910 -0.220 -0.836 -0.476 0.050 -0.747 RESID 12 (L): -1.219 0.009 0.326 -0.689 0.805 -0.049 RESID 13 (D): -1.661 -0.044 -0.545 -0.130 0.982 -0.491 RESID 14 (S): -1.275 0.039 0.863 0.099 -0.335 0.228 RESID 15 (L): 1.864 0.007 -0.885 0.223 0.649 -0.171 RESID 16 (R): -0.668 -0.005 -0.602 1.500 0.613 0.122 RESID 17 (V): 1.236 -0.124 0.358 0.563 0.706 -0.197 RESID 18 (W): -1.232 -0.228 2.061 2.192 0.362 -0.354 RESID 19 (L): -1.281 1.493 0.092 0.911 2.057 1.791 RESID 20 (V): 0.845 -0.149 -0.117 1.280 -0.458 0.806 RESID 21 (D): -1.902 -0.080 1.183 0.209 0.008 -0.941 RESID 22 (C): 3.155 -0.363 1.118 -0.940 -0.393 0.140 RESID 23 (V): 0.012 -0.196 -0.500 1.378 0.885 1.028 RESID 24 (A): -0.744 -0.270 0.351 0.627 -0.869 0.445 RESID 25 (G): 20.684 ----- 1.114 0.167 ----- 0.066 RESID 26 (H): -1.481 0.029 -0.752 0.734 -0.557 -0.148 RESID 27 (L): -2.051 0.275 -1.027 -0.877 -0.743 -0.236 RESID 28 (G): 3.094 ----- -0.213 1.423 ----- -0.403 RESID 29 (L): -1.251 0.311 -0.723 -1.990 3.138 0.498 RESID 30 (D): 0.050 -0.126 1.237 0.325 -0.956 -0.112 RESID 31 (A): -23.045 -0.377 -0.197 0.680 0.016 0.276 RESID 32 (A): -2.851 -0.069 0.688 -0.689 -0.419 -0.376 RESID 33 (T): -1.678 -0.329 0.063 1.010 -0.013 0.241 RESID 34 (I): -0.150 -0.445 -2.168 -1.518 -1.424 -0.709 RESID 35 (A): -10.986 0.384 0.524 -1.983 1.705 0.297 RESID 36 (T): -3.144 0.236 -1.666 -1.699 -1.073 0.522 RESID 37 (D): -2.392 -0.067 0.274 -0.638 -0.089 0.336 RESID 38 (L): -0.101 0.183 -0.269 -0.132 -1.894 -1.323 RESID 39 (P): ----- -0.511 1.393 0.722 -0.647 ----- RESID 40 (L): 9.270 0.440 0.982 0.209 1.939 1.145 RESID 41 (T): -1.518 0.340 1.880 -1.470 0.178 -0.115 RESID 42 (S): 0.712 0.274 -1.739 0.355 0.132 0.565 RESID 43 (Y): -2.174 0.306 -1.590 0.391 1.181 -0.095 RESID 44 (G): 20.518 ----- -0.225 -1.012 ----- -0.668 RESID 45 (L): 2.137 -0.207 -2.300 2.239 -0.211 -0.420 RESID 46 (D): 4.775 0.264 -0.824 -0.867 -0.083 -0.474 RESID 47 (S): -1.768 -0.184 -0.488 0.977 -0.493 -0.016 RESID 48 (V): 1.201 -0.151 1.961 1.113 0.056 -0.255 RESID 49 (Y): 0.279 0.369 1.392 -1.980 1.039 1.186 RESID 50 (A): -1.145 -0.178 -0.685 1.084 0.635 0.676 RESID 51 (L): -2.059 0.253 1.008 -0.245 -0.340 0.185 RESID 52 (S): 2.201 0.192 0.265 0.236 -0.312 0.198 RESID 53 (I): 0.288 0.027 -0.237 0.577 1.061 -0.425 RESID 54 (A): -0.213 0.025 -0.539 0.706 0.027 -0.281 RESID 55 (A): -2.193 0.363 1.042 0.131 -0.384 0.247 RESID 56 (E): -0.218 0.335 0.889 0.344 -0.062 0.081 RESID 57 (L): 2.852 -0.116 -0.470 -0.619 0.218 0.190 RESID 58 (E): 1.787 0.114 0.445 0.885 0.748 0.466 RESID 59 (D): -1.942 0.040 -0.897 0.267 0.676 -0.420 RESID 60 (H): -2.176 0.071 -0.319 -0.172 -0.029 0.537 RESID 61 (L): -1.246 -0.087 -0.045 0.917 3.464 0.889 RESID 62 (D): 2.263 0.196 -0.656 -0.841 0.832 0.432 RESID 63 (V): -1.575 0.024 0.727 -0.565 -0.078 -0.457 RESID 64 (S): -0.056 -0.467 0.055 0.602 -1.033 0.322 RESID 65 (L): 3.437 -0.422 -0.680 0.011 1.070 0.820 RESID 66 (D): 4.894 -0.235 0.190 -0.393 -0.083 0.108 RESID 67 (P): ----- -0.151 -0.765 -0.639 -0.113 ----- RESID 68 (T): -3.023 0.058 -0.417 -0.642 0.271 0.161 RESID 69 (L): 0.949 0.224 1.486 0.707 0.772 0.271 RESID 70 (I): -2.815 0.181 -1.145 -2.243 -0.236 0.299 RESID 71 (W): 2.614 0.093 1.172 0.310 0.023 -0.157 RESID 72 (D): -1.233 -0.258 -0.704 -0.117 -1.137 0.192 RESID 73 (H): -0.724 -0.090 -2.218 1.287 -0.577 -0.321 RESID 74 (P): ----- 0.339 0.185 1.293 -0.862 ----- RESID 75 (T): 1.157 0.081 -0.856 -0.702 -1.196 0.224 RESID 76 (I): 1.941 -0.096 1.962 1.295 -0.756 0.766 RESID 77 (D): 3.633 0.098 1.020 1.044 -0.374 1.097 RESID 78 (A): 2.529 0.167 0.924 0.182 0.423 1.012 RESID 79 (L): 1.755 -0.103 -0.645 0.469 0.708 0.977 RESID 80 (S): -0.533 0.293 -1.427 -3.427 -0.061 -0.413 RESID 81 (T): -2.294 0.248 -0.165 2.428 -1.796 -0.136 RESID 82 (A): -0.412 -0.110 0.683 -0.207 -0.718 -0.286 RESID 83 (L): -1.455 -0.115 -0.941 0.031 0.201 0.101 RESID 84 (V): -1.974 -0.016 0.767 0.961 -0.554 -0.738 RESID 85 (A): -1.333 -0.173 1.133 -0.038 -0.184 -0.119 RESID 86 (E): -0.586 0.036 0.446 -0.747 -0.158 -0.194 RESID 87 (L): 2.039 -0.212 2.154 1.208 -1.461 0.178 RESID 88 (R): -0.308 -0.206 1.851 1.131 -1.905 0.771 RESID 89 (S): -3.644 -0.250 -0.351 1.076 -0.548 -0.548 DATA CS_STAT_INFO N RMS: 4.947 ppm Count: 82 Average Difference: -0.171 +/- 4.974 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 90 Average Difference: -0.048 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 1.005 ppm Count: 87 Average Difference: -0.078 +/- 1.008 ppm DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 87 Average Difference: -0.062 +/- 1.083 ppm DATA CS_STAT_INFO CB RMS: 0.982 ppm Count: 84 Average Difference: -0.074 +/- 0.985 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 82 Average Difference: -0.103 +/- 0.552 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.433 4.433 4.248 0.185 RESID 3 (M): C 176.329 176.329 176.467 -0.138 RESID 3 (M): CA 55.845 55.845 57.113 -1.268 RESID 3 (M): CB 32.364 32.364 32.943 -0.579 RESID 4 (S): N 116.189 116.189 112.710 3.479 RESID 4 (S): HA 4.405 4.405 4.191 0.214 RESID 4 (S): C 174.319 174.319 174.323 -0.004 RESID 4 (S): CA 58.848 58.848 58.217 0.631 RESID 4 (S): CB 63.741 63.741 61.864 1.877 RESID 4 (S): H 8.371 8.371 8.560 -0.189 RESID 5 (D): N 121.631 121.631 120.834 0.797 RESID 5 (D): HA 4.631 4.631 4.417 0.214 RESID 5 (D): C 176.127 176.127 177.096 -0.969 RESID 5 (D): CA 54.410 54.410 56.061 -1.651 RESID 5 (D): CB 41.073 41.073 41.148 -0.075 RESID 5 (D): H 8.350 8.350 8.379 -0.029 RESID 6 (L): N 122.230 122.230 117.855 4.375 RESID 6 (L): HA 4.325 4.325 4.356 -0.031 RESID 6 (L): C 177.530 177.530 175.367 2.163 RESID 6 (L): CA 55.216 55.216 54.825 0.391 RESID 6 (L): CB 41.936 41.936 43.920 -1.984 RESID 6 (L): H 8.136 8.136 7.809 0.327 RESID 7 (S): N 117.472 117.472 111.324 6.148 RESID 7 (S): HA 4.394 4.394 4.814 -0.420 RESID 7 (S): C 174.615 174.615 172.759 1.856 RESID 7 (S): CA 58.950 58.950 57.649 1.301 RESID 7 (S): CB 63.710 63.710 65.175 -1.465 RESID 7 (S): H 8.407 8.407 7.892 0.515 RESID 8 (T): N 113.875 113.875 113.473 0.402 RESID 8 (T): HA 4.566 4.566 4.015 0.551 RESID 8 (T): C 173.995 173.995 173.218 0.777 RESID 8 (T): CA 61.772 61.772 62.715 -0.943 RESID 8 (T): CB 69.595 69.595 67.917 1.678 RESID 8 (T): H 7.920 7.920 8.161 -0.241 RESID 9 (A): N 126.484 126.484 121.169 5.315 RESID 9 (A): HA 4.537 4.537 4.096 0.441 RESID 9 (A): C 174.855 174.855 175.386 -0.531 RESID 9 (A): CA 50.848 50.848 51.241 -0.393 RESID 9 (A): CB 18.062 18.062 18.176 -0.114 RESID 9 (A): H 8.177 8.177 7.775 0.402 RESID 10 (P): HA 4.538 4.538 4.225 0.313 RESID 10 (P): C 176.362 176.362 176.200 0.162 RESID 10 (P): CA 62.879 62.879 63.340 -0.461 RESID 10 (P): CB 31.840 31.840 31.940 -0.100 RESID 11 (T): N 110.399 110.399 118.918 -8.519 RESID 11 (T): HA 4.399 4.399 4.579 -0.180 RESID 11 (T): C 175.097 175.097 175.556 -0.459 RESID 11 (T): CA 60.273 60.273 60.695 -0.422 RESID 11 (T): CB 71.369 71.369 71.591 -0.222 RESID 11 (T): H 7.945 7.945 8.361 -0.416 RESID 12 (L): N 122.488 122.488 124.361 -1.873 RESID 12 (L): HA 3.922 3.922 3.918 0.004 RESID 12 (L): C 178.399 178.399 178.247 0.152 RESID 12 (L): CA 58.947 58.947 59.623 -0.676 RESID 12 (L): CB 42.006 42.006 41.560 0.446 RESID 12 (L): H 8.802 8.802 8.869 -0.067 RESID 13 (D): N 115.249 115.249 116.366 -1.117 RESID 13 (D): HA 4.406 4.406 4.452 -0.046 RESID 13 (D): C 178.443 178.443 179.114 -0.671 RESID 13 (D): CA 57.507 57.507 57.459 0.048 RESID 13 (D): CB 40.704 40.704 39.758 0.946 RESID 13 (D): H 8.316 8.316 8.786 -0.470 RESID 14 (S): N 115.362 115.362 116.758 -1.396 RESID 14 (S): HA 4.327 4.327 4.261 0.066 RESID 14 (S): C 177.578 177.578 176.700 0.878 RESID 14 (S): CA 61.326 61.326 61.225 0.101 RESID 14 (S): CB 62.795 62.795 63.273 -0.478 RESID 14 (S): H 7.997 7.997 7.855 0.142 RESID 15 (L): N 125.243 125.243 123.949 1.294 RESID 15 (L): HA 4.354 4.354 4.478 -0.124 RESID 15 (L): C 178.061 178.061 178.727 -0.666 RESID 15 (L): CA 57.951 57.951 57.946 0.005 RESID 15 (L): CB 42.171 42.171 40.989 1.181 RESID 15 (L): H 8.351 8.351 8.306 0.045 RESID 16 (R): N 119.501 119.501 119.653 -0.152 RESID 16 (R): HA 3.894 3.894 3.839 0.055 RESID 16 (R): C 177.873 177.873 178.408 -0.535 RESID 16 (R): CA 61.062 61.062 59.510 1.552 RESID 16 (R): CB 30.629 30.629 29.910 0.719 RESID 16 (R): H 8.492 8.492 7.928 0.564 RESID 17 (V): N 116.369 116.369 115.356 1.013 RESID 17 (V): HA 3.625 3.625 3.596 0.029 RESID 17 (V): C 177.909 177.909 177.512 0.397 RESID 17 (V): CA 66.311 66.311 65.756 0.555 RESID 17 (V): CB 32.004 32.004 31.182 0.822 RESID 17 (V): H 7.669 7.669 7.766 -0.097 RESID 18 (W): N 120.931 120.931 121.355 -0.424 RESID 18 (W): HA 4.105 4.105 4.234 -0.129 RESID 18 (W): C 179.322 179.322 177.700 1.622 RESID 18 (W): CA 62.090 62.090 59.627 2.463 RESID 18 (W): CB 29.281 29.281 29.000 0.281 RESID 18 (W): H 7.897 7.897 7.640 0.257 RESID 19 (L): N 119.716 119.716 120.923 -1.207 RESID 19 (L): HA 3.792 3.792 2.226 1.566 RESID 19 (L): C 178.608 178.608 178.785 -0.177 RESID 19 (L): CA 58.306 58.306 57.080 1.226 RESID 19 (L): CB 43.542 43.542 41.391 2.151 RESID 19 (L): H 9.081 9.081 7.491 1.590 RESID 20 (V): N 120.030 120.030 119.152 0.878 RESID 20 (V): HA 3.255 3.255 3.497 -0.242 RESID 20 (V): C 177.019 177.019 177.379 -0.360 RESID 20 (V): CA 67.717 67.717 65.894 1.823 RESID 20 (V): CB 31.267 31.267 31.236 0.031 RESID 20 (V): H 8.352 8.352 7.616 0.736 RESID 21 (D): N 118.576 118.576 120.264 -1.688 RESID 21 (D): HA 4.194 4.194 4.268 -0.074 RESID 21 (D): C 179.001 179.001 177.953 1.048 RESID 21 (D): CA 57.423 57.423 57.403 0.020 RESID 21 (D): CB 40.153 40.153 40.212 -0.058 RESID 21 (D): H 7.483 7.483 8.735 -1.252 RESID 22 (C): N 121.824 121.824 118.509 3.315 RESID 22 (C): HA 3.764 3.764 4.043 -0.279 RESID 22 (C): C 178.089 178.089 176.542 1.547 RESID 22 (C): CA 61.882 61.882 62.421 -0.539 RESID 22 (C): CB 26.883 26.883 26.631 0.252 RESID 22 (C): H 8.203 8.203 7.801 0.402 RESID 23 (V): N 120.075 120.075 120.943 -0.868 RESID 23 (V): HA 3.355 3.355 3.633 -0.278 RESID 23 (V): C 177.280 177.280 177.541 -0.261 RESID 23 (V): CA 67.315 67.315 67.310 0.005 RESID 23 (V): CB 31.574 31.574 31.377 0.197 RESID 23 (V): H 8.716 8.716 7.166 1.550 RESID 24 (A): N 121.336 121.336 121.871 -0.535 RESID 24 (A): HA 3.617 3.617 3.845 -0.228 RESID 24 (A): C 180.241 180.241 179.487 0.754 RESID 24 (A): CA 56.165 56.165 55.310 0.855 RESID 24 (A): CB 17.269 17.269 17.992 -0.723 RESID 24 (A): H 8.720 8.720 8.046 0.674 RESID 25 (G): N 127.230 127.230 106.627 20.603 RESID 25 (G): C 176.751 176.751 176.274 0.477 RESID 25 (G): CA 46.725 46.725 46.801 -0.076 RESID 25 (G): H 7.999 7.999 7.776 0.223 RESID 26 (H): N 118.391 118.391 119.354 -0.963 RESID 26 (H): HA 4.320 4.320 4.375 -0.055 RESID 26 (H): C 176.194 176.194 177.119 -0.925 RESID 26 (H): CA 59.195 59.195 58.755 0.439 RESID 26 (H): CB 29.148 29.148 29.982 -0.834 RESID 26 (H): H 7.777 7.777 7.894 -0.117 RESID 27 (L): N 115.175 115.175 116.979 -1.804 RESID 27 (L): HA 4.050 4.050 4.254 -0.204 RESID 27 (L): C 176.896 176.896 178.307 -1.411 RESID 27 (L): CA 54.956 54.956 55.957 -1.001 RESID 27 (L): CB 42.363 42.363 42.804 -0.441 RESID 27 (L): H 7.955 7.955 8.259 -0.304 RESID 28 (G): N 109.489 109.489 106.245 3.244 RESID 28 (G): C 174.510 174.510 174.761 -0.251 RESID 28 (G): CA 46.760 46.760 45.357 1.403 RESID 28 (G): H 7.768 7.768 8.282 -0.514 RESID 29 (L): N 118.747 118.747 119.979 -1.232 RESID 29 (L): HA 4.595 4.595 4.324 0.271 RESID 29 (L): C 175.604 175.604 176.308 -0.704 RESID 29 (L): CA 52.510 52.510 54.428 -1.918 RESID 29 (L): CB 45.600 45.600 42.416 3.184 RESID 29 (L): H 7.883 7.883 7.425 0.458 RESID 30 (D): N 119.300 119.300 119.553 -0.253 RESID 30 (D): HA 4.483 4.483 4.603 -0.120 RESID 30 (D): C 178.020 178.020 176.966 1.054 RESID 30 (D): CA 53.754 53.754 53.459 0.295 RESID 30 (D): CB 41.508 41.508 42.760 -1.252 RESID 30 (D): H 8.339 8.339 8.437 -0.098 RESID 31 (A): N 107.440 107.440 130.122 -22.682 RESID 31 (A): HA 3.628 3.628 4.022 -0.394 RESID 31 (A): C 178.446 178.446 178.587 -0.141 RESID 31 (A): CA 55.454 55.454 54.702 0.752 RESID 31 (A): CB 18.717 18.717 18.728 -0.011 RESID 31 (A): H 9.073 9.073 8.733 0.340 RESID 32 (A): N 117.027 117.027 119.893 -2.866 RESID 32 (A): HA 4.124 4.124 4.213 -0.089 RESID 32 (A): C 178.812 178.812 177.815 0.997 RESID 32 (A): CA 53.841 53.841 54.380 -0.539 RESID 32 (A): CB 18.597 18.597 18.998 -0.401 RESID 32 (A): H 8.371 8.371 8.756 -0.385 RESID 33 (T): N 107.351 107.351 108.666 -1.315 RESID 33 (T): HA 4.314 4.314 4.614 -0.300 RESID 33 (T): C 174.256 174.256 174.418 -0.162 RESID 33 (T): CA 61.934 61.934 61.017 0.917 RESID 33 (T): CB 69.812 69.812 69.559 0.253 RESID 33 (T): H 7.870 7.870 7.475 0.395 RESID 34 (I): N 122.110 122.110 122.367 -0.257 RESID 34 (I): HA 3.641 3.641 4.005 -0.364 RESID 34 (I): C 174.236 174.236 175.648 -1.412 RESID 34 (I): CA 60.686 60.686 62.064 -1.378 RESID 34 (I): CB 36.987 36.987 38.358 -1.371 RESID 34 (I): H 7.006 7.006 7.529 -0.523 RESID 35 (A): N 107.070 107.070 116.032 -8.962 RESID 35 (A): HA 4.763 4.763 4.360 0.403 RESID 35 (A): C 179.475 179.475 179.106 0.369 RESID 35 (A): CA 50.806 50.806 52.866 -2.060 RESID 35 (A): CB 20.294 20.294 18.928 1.366 RESID 35 (A): H 8.445 8.445 8.157 0.288 RESID 36 (T): N 112.131 112.131 114.949 -2.818 RESID 36 (T): HA 4.124 4.124 3.849 0.275 RESID 36 (T): C 173.072 173.072 175.067 -1.995 RESID 36 (T): CA 64.129 64.129 66.184 -2.055 RESID 36 (T): CB 67.363 67.363 68.451 -1.088 RESID 36 (T): H 9.005 9.005 8.387 0.618 RESID 37 (D): N 116.976 116.976 118.740 -1.764 RESID 37 (D): HA 4.752 4.752 4.662 0.089 RESID 37 (D): C 175.440 175.440 176.459 -1.019 RESID 37 (D): CA 52.265 52.265 54.035 -1.770 RESID 37 (D): CB 40.676 40.676 41.043 -0.367 RESID 37 (D): H 8.599 8.599 8.504 0.095 RESID 38 (L): N 120.576 120.576 121.553 -0.977 RESID 38 (L): HA 4.966 4.966 4.751 0.215 RESID 38 (L): C 174.342 174.342 175.067 -0.725 RESID 38 (L): CA 51.765 51.765 52.149 -0.384 RESID 38 (L): CB 43.470 43.470 42.824 0.646 RESID 38 (L): H 6.888 6.888 7.757 -0.869 RESID 39 (P): HA 4.326 4.326 4.625 -0.299 RESID 39 (P): C 179.463 179.463 178.042 1.421 RESID 39 (P): CA 62.686 62.686 61.983 0.702 RESID 39 (P): CB 32.013 32.013 32.435 -0.422 RESID 40 (L): N 124.956 124.956 114.981 9.975 RESID 40 (L): HA 4.293 4.293 3.522 0.771 RESID 40 (L): C 179.437 179.437 178.019 1.418 RESID 40 (L): CA 57.933 57.933 57.065 0.868 RESID 40 (L): CB 42.555 42.555 41.014 1.541 RESID 40 (L): H 9.138 9.138 7.900 1.238 RESID 41 (T): N 110.392 110.392 115.920 -5.528 RESID 41 (T): HA 4.291 4.291 3.883 0.408 RESID 41 (T): C 178.361 178.361 176.507 1.854 RESID 41 (T): CA 64.361 64.361 66.552 -2.191 RESID 41 (T): CB 68.141 68.141 67.988 0.153 RESID 41 (T): H 8.111 8.111 8.267 -0.156 RESID 42 (S): N 119.740 119.740 118.322 1.418 RESID 42 (S): HA 4.271 4.271 4.076 0.195 RESID 42 (S): C 174.329 174.329 176.333 -2.004 RESID 42 (S): CA 61.374 61.374 60.890 0.484 RESID 42 (S): CB 62.709 62.709 62.751 -0.042 RESID 42 (S): H 8.185 8.185 7.544 0.641 RESID 43 (Y): N 118.040 118.040 119.635 -1.595 RESID 43 (Y): HA 4.684 4.684 4.350 0.334 RESID 43 (Y): C 175.130 175.130 176.748 -1.618 RESID 43 (Y): CA 57.491 57.491 56.418 1.073 RESID 43 (Y): CB 39.154 39.154 37.568 1.586 RESID 43 (Y): H 7.306 7.306 7.275 0.031 RESID 44 (G): N 128.440 128.440 107.793 20.647 RESID 44 (G): C 174.473 174.473 174.455 0.018 RESID 44 (G): CA 44.749 44.749 45.773 -1.024 RESID 44 (G): H 7.581 7.581 8.339 -0.758 RESID 45 (L): N 119.632 119.632 117.645 1.987 RESID 45 (L): HA 4.062 4.062 4.340 -0.278 RESID 45 (L): C 174.242 174.242 176.745 -2.503 RESID 45 (L): CA 56.991 56.991 55.109 1.882 RESID 45 (L): CB 42.355 42.355 42.266 0.090 RESID 45 (L): H 7.186 7.186 7.397 -0.211 RESID 46 (D): N 125.972 125.972 122.827 3.145 RESID 46 (D): HA 4.948 4.948 4.652 0.296 RESID 46 (D): C 176.681 176.681 177.331 -0.650 RESID 46 (D): CA 52.602 52.602 54.175 -1.573 RESID 46 (D): CB 42.627 42.627 42.165 0.462 RESID 46 (D): H 7.639 7.639 8.410 -0.771 RESID 47 (S): N 114.070 114.070 114.927 -0.857 RESID 47 (S): HA 4.258 4.258 4.413 -0.155 RESID 47 (S): C 175.752 175.752 176.230 -0.478 RESID 47 (S): CA 62.092 62.092 61.292 0.800 RESID 47 (S): CB 62.795 62.795 63.465 -0.670 RESID 47 (S): H 8.689 8.689 8.594 0.095 RESID 48 (V): N 122.568 122.568 120.615 1.953 RESID 48 (V): HA 3.718 3.718 3.916 -0.198 RESID 48 (V): C 179.567 179.567 177.001 2.566 RESID 48 (V): CA 66.184 66.184 64.392 1.792 RESID 48 (V): CB 31.441 31.441 31.276 0.165 RESID 48 (V): H 7.601 7.601 8.235 -0.634 RESID 49 (Y): N 120.689 120.689 120.176 0.513 RESID 49 (Y): HA 4.449 4.449 4.205 0.244 RESID 49 (Y): C 178.575 178.575 177.128 1.447 RESID 49 (Y): CA 60.553 60.553 61.773 -1.220 RESID 49 (Y): CB 38.878 38.878 37.804 1.074 RESID 49 (Y): H 8.656 8.656 7.432 1.224 RESID 50 (A): N 120.368 120.368 121.576 -1.208 RESID 50 (A): HA 3.755 3.755 3.908 -0.153 RESID 50 (A): C 178.950 178.950 179.490 -0.540 RESID 50 (A): CA 55.923 55.923 55.345 0.578 RESID 50 (A): CB 18.301 18.301 17.497 0.804 RESID 50 (A): H 8.610 8.610 8.238 0.372 RESID 51 (L): N 117.217 117.217 115.688 1.529 RESID 51 (L): HA 4.087 4.087 4.148 -0.061 RESID 51 (L): C 179.836 179.836 178.898 0.938 RESID 51 (L): CA 57.982 57.982 58.047 -0.065 RESID 51 (L): CB 41.649 41.649 41.328 0.320 RESID 51 (L): H 7.777 7.777 7.492 0.285 RESID 52 (S): N 116.010 116.010 114.978 1.032 RESID 52 (S): HA 4.322 4.322 4.132 0.190 RESID 52 (S): C 177.047 177.047 176.511 0.536 RESID 52 (S): CA 61.819 61.819 60.848 0.971 RESID 52 (S): CB 62.775 62.775 62.554 0.221 RESID 52 (S): H 7.698 7.698 7.762 -0.064 RESID 53 (I): N 122.233 122.233 121.770 0.463 RESID 53 (I): HA 3.568 3.568 3.435 0.133 RESID 53 (I): C 177.401 177.401 177.750 -0.349 RESID 53 (I): CA 64.772 64.772 62.972 1.800 RESID 53 (I): CB 37.757 37.757 36.121 1.636 RESID 53 (I): H 8.123 8.123 8.335 -0.212 RESID 54 (A): N 121.615 121.615 121.922 -0.307 RESID 54 (A): HA 3.903 3.903 3.934 -0.031 RESID 54 (A): C 178.862 178.862 179.443 -0.581 RESID 54 (A): CA 55.935 55.935 55.438 0.497 RESID 54 (A): CB 17.757 17.757 17.793 -0.036 RESID 54 (A): H 8.237 8.237 8.230 0.007 RESID 55 (A): N 118.798 118.798 120.257 -1.459 RESID 55 (A): HA 4.294 4.294 4.242 0.052 RESID 55 (A): C 180.737 180.737 179.971 0.766 RESID 55 (A): CA 54.997 54.997 54.475 0.522 RESID 55 (A): CB 18.034 18.034 18.296 -0.262 RESID 55 (A): H 7.852 7.852 7.625 0.227 RESID 56 (E): N 119.441 119.441 119.522 -0.081 RESID 56 (E): HA 4.307 4.307 4.134 0.173 RESID 56 (E): C 180.105 180.105 179.381 0.724 RESID 56 (E): CA 59.537 59.537 59.082 0.455 RESID 56 (E): CB 29.437 29.437 29.595 -0.158 RESID 56 (E): H 7.884 7.884 7.817 0.067 RESID 57 (L): N 121.936 121.936 119.170 2.766 RESID 57 (L): HA 3.921 3.921 4.401 -0.480 RESID 57 (L): C 178.628 178.628 179.495 -0.867 RESID 57 (L): CA 58.266 58.266 58.561 -0.295 RESID 57 (L): CB 42.326 42.326 42.115 0.210 RESID 57 (L): H 8.620 8.620 8.743 -0.123 RESID 58 (E): N 119.453 119.453 118.001 1.452 RESID 58 (E): HA 4.021 4.021 4.043 -0.022 RESID 58 (E): C 179.471 179.471 178.831 0.640 RESID 58 (E): CA 59.998 59.998 59.177 0.821 RESID 58 (E): CB 29.703 29.703 28.772 0.931 RESID 58 (E): H 8.481 8.481 8.309 0.172 RESID 59 (D): N 117.533 117.533 119.939 -2.406 RESID 59 (D): HA 4.475 4.475 4.383 0.092 RESID 59 (D): C 177.832 177.832 177.859 -0.027 RESID 59 (D): CA 56.730 56.730 56.718 0.012 RESID 59 (D): CB 41.579 41.579 40.424 1.155 RESID 59 (D): H 7.768 7.768 7.836 -0.068 RESID 60 (H): N 116.220 116.220 116.973 -0.753 RESID 60 (H): HA 4.407 4.407 4.319 0.088 RESID 60 (H): C 175.797 175.797 176.634 -0.837 RESID 60 (H): CA 58.155 58.155 58.887 -0.732 RESID 60 (H): CB 29.910 29.910 30.242 -0.332 RESID 60 (H): H 8.276 8.276 7.999 0.277 RESID 61 (L): N 115.186 115.186 118.975 -3.789 RESID 61 (L): HA 4.182 4.182 4.115 0.067 RESID 61 (L): C 175.794 175.794 176.743 -0.949 RESID 61 (L): CA 54.363 54.363 56.320 -1.957 RESID 61 (L): CB 43.226 43.226 42.737 0.489 RESID 61 (L): H 8.210 8.210 7.513 0.697 RESID 62 (D): N 119.028 119.028 116.763 2.265 RESID 62 (D): HA 4.429 4.429 4.359 0.070 RESID 62 (D): C 174.610 174.610 174.596 0.014 RESID 62 (D): CA 54.914 54.914 54.957 -0.043 RESID 62 (D): CB 39.379 39.379 39.152 0.227 RESID 62 (D): H 8.019 8.019 8.627 -0.608 RESID 63 (V): N 110.967 110.967 114.509 -3.542 RESID 63 (V): HA 4.526 4.526 4.440 0.086 RESID 63 (V): C 174.227 174.227 173.982 0.245 RESID 63 (V): CA 59.196 59.196 59.922 -0.726 RESID 63 (V): CB 35.518 35.518 35.274 0.244 RESID 63 (V): H 7.394 7.394 7.646 -0.252 RESID 64 (S): N 116.252 116.252 116.589 -0.337 RESID 64 (S): HA 4.648 4.648 4.878 -0.230 RESID 64 (S): C 174.091 174.091 173.762 0.329 RESID 64 (S): CA 57.416 57.416 57.523 -0.107 RESID 64 (S): CB 63.835 63.835 63.842 -0.007 RESID 64 (S): H 8.214 8.214 8.197 0.017 RESID 65 (L): N 125.917 125.917 125.822 0.095 RESID 65 (L): HA 4.548 4.548 4.619 -0.071 RESID 65 (L): C 175.819 175.819 176.359 -0.540 RESID 65 (L): CA 53.530 53.530 54.379 -0.849 RESID 65 (L): CB 44.310 44.310 43.087 1.223 RESID 65 (L): H 9.101 9.101 8.450 0.651 RESID 66 (D): N 124.439 124.439 121.498 2.941 RESID 66 (D): HA 4.812 4.812 4.988 -0.176 RESID 66 (D): C 175.761 175.761 175.599 0.162 RESID 66 (D): CA 51.788 51.788 51.332 0.456 RESID 66 (D): CB 42.170 42.170 42.056 0.114 RESID 66 (D): H 8.514 8.514 8.237 0.277 RESID 67 (P): HA 4.215 4.215 4.370 -0.155 RESID 67 (P): C 177.725 177.725 178.102 -0.377 RESID 67 (P): CA 64.891 64.891 65.410 -0.519 RESID 67 (P): CB 32.124 32.124 31.815 0.309 RESID 68 (T): N 110.689 110.689 111.335 -0.646 RESID 68 (T): HA 4.340 4.340 4.212 0.128 RESID 68 (T): C 175.675 175.675 176.143 -0.468 RESID 68 (T): CA 64.362 64.362 64.736 -0.374 RESID 68 (T): CB 69.016 69.016 68.261 0.755 RESID 68 (T): H 8.459 8.459 8.404 0.055 RESID 69 (L): N 122.728 122.728 121.152 1.576 RESID 69 (L): HA 4.211 4.211 4.093 0.118 RESID 69 (L): C 178.891 178.891 177.928 0.963 RESID 69 (L): CA 58.293 58.293 57.170 1.123 RESID 69 (L): CB 42.727 42.727 41.920 0.807 RESID 69 (L): H 7.808 7.808 7.542 0.266 RESID 70 (I): N 115.781 115.781 118.775 -2.994 RESID 70 (I): HA 3.728 3.728 3.549 0.179 RESID 70 (I): C 175.998 175.998 177.131 -1.133 RESID 70 (I): CA 63.215 63.215 65.458 -2.243 RESID 70 (I): CB 37.580 37.580 37.827 -0.247 RESID 70 (I): H 7.651 7.651 7.508 0.143 RESID 71 (W): N 118.548 118.548 114.210 4.338 RESID 71 (W): HA 4.501 4.501 4.450 0.051 RESID 71 (W): C 177.869 177.869 177.147 0.722 RESID 71 (W): CA 57.874 57.874 57.656 0.218 RESID 71 (W): CB 29.419 29.419 29.409 0.010 RESID 71 (W): H 7.207 7.207 7.527 -0.320 RESID 72 (D): N 116.858 116.858 118.799 -1.941 RESID 72 (D): HA 4.465 4.465 4.612 -0.147 RESID 72 (D): C 176.148 176.148 176.946 -0.798 RESID 72 (D): CA 55.103 55.103 55.680 -0.577 RESID 72 (D): CB 40.701 40.701 41.419 -0.718 RESID 72 (D): H 8.070 8.070 7.590 0.480 RESID 73 (H): N 116.676 116.676 117.217 -0.541 RESID 73 (H): HA 4.967 4.967 5.015 -0.048 RESID 73 (H): C 171.662 171.662 173.652 -1.990 RESID 73 (H): CA 53.085 53.085 52.071 1.014 RESID 73 (H): CB 28.462 28.462 28.427 0.035 RESID 73 (H): H 7.550 7.550 7.696 -0.146 RESID 74 (P): HA 4.744 4.744 4.390 0.354 RESID 74 (P): C 176.973 176.973 176.565 0.408 RESID 74 (P): CA 65.121 65.121 63.709 1.412 RESID 74 (P): CB 31.743 31.743 32.572 -0.828 RESID 75 (T): N 109.710 109.710 108.592 1.118 RESID 75 (T): HA 4.799 4.799 4.638 0.161 RESID 75 (T): C 174.104 174.104 175.146 -1.042 RESID 75 (T): CA 58.430 58.430 59.185 -0.755 RESID 75 (T): CB 71.148 71.148 72.025 -0.877 RESID 75 (T): H 7.495 7.495 7.372 0.123 RESID 76 (I): N 123.173 123.173 122.358 0.815 RESID 76 (I): HA 3.722 3.722 3.732 -0.010 RESID 76 (I): C 179.258 179.258 177.496 1.762 RESID 76 (I): CA 65.894 65.894 63.447 2.447 RESID 76 (I): CB 37.014 37.014 36.411 0.603 RESID 76 (I): H 9.386 9.386 9.017 0.369 RESID 77 (D): N 123.849 123.849 120.019 3.830 RESID 77 (D): HA 4.338 4.338 4.244 0.094 RESID 77 (D): C 178.211 178.211 178.329 -0.118 RESID 77 (D): CA 58.388 58.388 57.701 0.687 RESID 77 (D): CB 40.090 40.090 40.025 0.065 RESID 77 (D): H 9.561 9.561 7.825 1.736 RESID 78 (A): N 123.718 123.718 121.964 1.754 RESID 78 (A): HA 4.183 4.183 4.067 0.116 RESID 78 (A): C 180.705 180.705 179.703 1.002 RESID 78 (A): CA 54.837 54.837 54.730 0.107 RESID 78 (A): CB 18.918 18.918 18.576 0.342 RESID 78 (A): H 8.441 8.441 7.380 1.061 RESID 79 (L): N 121.699 121.699 120.105 1.594 RESID 79 (L): HA 3.955 3.955 4.055 -0.100 RESID 79 (L): C 178.243 178.243 178.940 -0.697 RESID 79 (L): CA 58.153 58.153 57.490 0.663 RESID 79 (L): CB 41.845 41.845 40.697 1.148 RESID 79 (L): H 8.961 8.961 8.485 0.476 RESID 80 (S): N 113.533 113.533 114.257 -0.724 RESID 80 (S): HA 4.477 4.477 4.178 0.299 RESID 80 (S): C 175.479 175.479 176.641 -1.162 RESID 80 (S): CA 58.342 58.342 62.386 -4.045 RESID 80 (S): CB 62.825 62.825 63.067 -0.242 RESID 80 (S): H 8.573 8.573 8.981 -0.408 RESID 81 (T): N 117.244 117.244 119.051 -1.807 RESID 81 (T): HA 4.202 4.202 3.867 0.335 RESID 81 (T): C 176.420 176.420 176.519 -0.099 RESID 81 (T): CA 68.943 68.943 66.898 2.045 RESID 81 (T): CB 66.779 66.779 68.712 -1.933 RESID 81 (T): H 7.717 7.717 7.803 -0.086 RESID 82 (A): N 123.805 123.805 124.079 -0.274 RESID 82 (A): HA 4.046 4.046 4.135 -0.089 RESID 82 (A): C 180.264 180.264 179.332 0.932 RESID 82 (A): CA 54.738 54.738 54.928 -0.190 RESID 82 (A): CB 17.419 17.419 18.177 -0.758 RESID 82 (A): H 7.807 7.807 8.041 -0.234 RESID 83 (L): N 118.447 118.447 120.503 -2.056 RESID 83 (L): HA 3.924 3.924 4.341 -0.417 RESID 83 (L): C 178.602 178.602 179.661 -1.059 RESID 83 (L): CA 57.688 57.688 57.376 0.312 RESID 83 (L): CB 42.501 42.501 42.354 0.147 RESID 83 (L): H 8.296 8.296 8.315 -0.019 RESID 84 (V): N 117.009 117.009 119.214 -2.205 RESID 84 (V): HA 3.605 3.605 3.676 -0.071 RESID 84 (V): C 177.903 177.903 177.503 0.400 RESID 84 (V): CA 66.418 66.418 65.184 1.234 RESID 84 (V): CB 31.357 31.357 31.210 0.147 RESID 84 (V): H 7.891 7.891 8.633 -0.742 RESID 85 (A): N 120.913 120.913 122.357 -1.444 RESID 85 (A): HA 4.170 4.170 3.998 0.172 RESID 85 (A): C 179.937 179.937 178.844 1.093 RESID 85 (A): CA 54.618 54.618 55.166 -0.548 RESID 85 (A): CB 18.111 18.111 18.276 -0.165 RESID 85 (A): H 7.479 7.479 7.743 -0.264 RESID 86 (E): N 116.850 116.850 117.247 -0.397 RESID 86 (E): HA 4.182 4.182 4.050 0.132 RESID 86 (E): C 178.085 178.085 178.114 -0.029 RESID 86 (E): CA 57.388 57.388 58.631 -1.243 RESID 86 (E): CB 29.520 29.520 29.455 0.065 RESID 86 (E): H 7.705 7.705 7.806 -0.101 RESID 87 (L): N 119.107 119.107 117.082 2.025 RESID 87 (L): HA 4.188 4.188 4.431 -0.243 RESID 87 (L): C 177.554 177.554 177.416 0.138 RESID 87 (L): CA 56.027 56.027 55.836 0.191 RESID 87 (L): CB 42.003 42.003 42.790 -0.787 RESID 87 (L): H 7.832 7.832 7.929 -0.097 RESID 88 (R): N 119.046 119.046 117.955 1.091 RESID 88 (R): HA 4.336 4.336 4.366 -0.030 RESID 88 (R): C 176.360 176.360 177.627 -1.267 RESID 88 (R): CA 56.529 56.529 56.838 -0.309 RESID 88 (R): CB 30.599 30.599 30.748 -0.149 RESID 88 (R): H 7.922 7.922 8.150 -0.228 RESID 89 (S): N 116.398 116.398 115.969 0.429 RESID 89 (S): HA 4.441 4.441 4.258 0.183 RESID 89 (S): C 173.377 173.377 174.411 -1.034 RESID 89 (S): CA 58.396 58.396 60.407 -2.011 RESID 89 (S): CB 64.055 64.055 63.896 0.159 RESID 89 (S): H 8.051 8.051 8.069 -0.018 N HA C CA CB H RESID 4 (S): 3.479 0.214 -0.004 0.631 1.877 -0.189 RESID 5 (D): 0.797 0.214 -0.969 -1.651 -0.075 -0.029 RESID 6 (L): 4.375 -0.031 2.163 0.391 -1.984 0.327 RESID 7 (S): 6.148 -0.420 1.856 1.301 -1.465 0.515 RESID 8 (T): 0.402 0.551 0.777 -0.943 1.678 -0.241 RESID 9 (A): 5.315 0.441 -0.531 -0.393 -0.114 0.402 RESID 10 (P): ----- 0.313 0.162 -0.461 -0.100 ----- RESID 11 (T): -8.519 -0.180 -0.459 -0.422 -0.222 -0.416 RESID 12 (L): -1.873 0.004 0.152 -0.676 0.446 -0.067 RESID 13 (D): -1.117 -0.046 -0.671 0.048 0.946 -0.470 RESID 14 (S): -1.396 0.066 0.878 0.101 -0.478 0.142 RESID 15 (L): 1.294 -0.124 -0.666 0.005 1.181 0.045 RESID 16 (R): -0.152 0.055 -0.535 1.552 0.719 0.564 RESID 17 (V): 1.013 0.029 0.397 0.555 0.822 -0.097 RESID 18 (W): -0.424 -0.129 1.622 2.463 0.281 0.257 RESID 19 (L): -1.207 1.566 -0.177 1.226 2.151 1.590 RESID 20 (V): 0.878 -0.242 -0.360 1.823 0.031 0.736 RESID 21 (D): -1.688 -0.074 1.048 0.020 -0.058 -1.252 RESID 22 (C): 3.315 -0.279 1.547 -0.539 0.252 0.402 RESID 23 (V): -0.868 -0.278 -0.261 0.005 0.197 1.550 RESID 24 (A): -0.535 -0.228 0.754 0.855 -0.723 0.674 RESID 25 (G): 20.603 ----- 0.477 -0.076 ----- 0.223 RESID 26 (H): -0.963 -0.055 -0.925 0.439 -0.834 -0.117 RESID 27 (L): -1.804 -0.204 -1.411 -1.001 -0.441 -0.304 RESID 28 (G): 3.244 ----- -0.251 1.403 ----- -0.514 RESID 29 (L): -1.232 0.271 -0.704 -1.918 3.184 0.458 RESID 30 (D): -0.253 -0.120 1.054 0.295 -1.252 -0.098 RESID 31 (A): -22.682 -0.394 -0.141 0.752 -0.011 0.340 RESID 32 (A): -2.866 -0.089 0.997 -0.539 -0.401 -0.385 RESID 33 (T): -1.315 -0.300 -0.162 0.917 0.253 0.395 RESID 34 (I): -0.257 -0.364 -1.412 -1.378 -1.371 -0.523 RESID 35 (A): -8.962 0.403 0.369 -2.060 1.366 0.288 RESID 36 (T): -2.818 0.275 -1.995 -2.055 -1.088 0.618 RESID 37 (D): -1.764 0.089 -1.019 -1.770 -0.367 0.095 RESID 38 (L): -0.977 0.215 -0.725 -0.384 0.646 -0.869 RESID 39 (P): ----- -0.299 1.421 0.702 -0.422 ----- RESID 40 (L): 9.975 0.771 1.418 0.868 1.541 1.238 RESID 41 (T): -5.528 0.408 1.854 -2.191 0.153 -0.156 RESID 42 (S): 1.418 0.195 -2.004 0.484 -0.042 0.641 RESID 43 (Y): -1.595 0.334 -1.618 1.073 1.586 0.031 RESID 44 (G): 20.647 ----- 0.018 -1.024 ----- -0.758 RESID 45 (L): 1.987 -0.278 -2.503 1.882 0.090 -0.211 RESID 46 (D): 3.145 0.296 -0.650 -1.573 0.462 -0.771 RESID 47 (S): -0.857 -0.155 -0.478 0.800 -0.670 0.095 RESID 48 (V): 1.953 -0.198 2.566 1.792 0.165 -0.634 RESID 49 (Y): 0.513 0.244 1.447 -1.220 1.074 1.224 RESID 50 (A): -1.208 -0.153 -0.540 0.578 0.804 0.372 RESID 51 (L): 1.529 -0.061 0.938 -0.065 0.320 0.285 RESID 52 (S): 1.032 0.190 0.536 0.971 0.221 -0.064 RESID 53 (I): 0.463 0.133 -0.349 1.800 1.636 -0.212 RESID 54 (A): -0.307 -0.031 -0.581 0.497 -0.036 0.007 RESID 55 (A): -1.459 0.052 0.766 0.522 -0.262 0.227 RESID 56 (E): -0.081 0.173 0.724 0.455 -0.158 0.067 RESID 57 (L): 2.766 -0.480 -0.867 -0.295 0.210 -0.123 RESID 58 (E): 1.452 -0.022 0.640 0.821 0.931 0.172 RESID 59 (D): -2.406 0.092 -0.027 0.012 1.155 -0.068 RESID 60 (H): -0.753 0.088 -0.837 -0.732 -0.332 0.277 RESID 61 (L): -3.789 0.067 -0.949 -1.957 0.489 0.697 RESID 62 (D): 2.265 0.070 0.014 -0.043 0.227 -0.608 RESID 63 (V): -3.542 0.086 0.245 -0.726 0.244 -0.252 RESID 64 (S): -0.337 -0.230 0.329 -0.107 -0.007 0.017 RESID 65 (L): 0.095 -0.071 -0.540 -0.849 1.223 0.651 RESID 66 (D): 2.941 -0.176 0.162 0.456 0.114 0.277 RESID 67 (P): ----- -0.155 -0.377 -0.519 0.309 ----- RESID 68 (T): -0.646 0.128 -0.468 -0.374 0.755 0.055 RESID 69 (L): 1.576 0.118 0.963 1.123 0.807 0.266 RESID 70 (I): -2.994 0.179 -1.133 -2.243 -0.247 0.143 RESID 71 (W): 4.338 0.051 0.722 0.218 0.010 -0.320 RESID 72 (D): -1.941 -0.147 -0.798 -0.577 -0.718 0.480 RESID 73 (H): -0.541 -0.048 -1.990 1.014 0.035 -0.146 RESID 74 (P): ----- 0.354 0.408 1.412 -0.828 ----- RESID 75 (T): 1.118 0.161 -1.042 -0.755 -0.877 0.123 RESID 76 (I): 0.815 -0.010 1.762 2.447 0.603 0.369 RESID 77 (D): 3.830 0.094 -0.118 0.687 0.065 1.736 RESID 78 (A): 1.754 0.116 1.002 0.107 0.342 1.061 RESID 79 (L): 1.594 -0.100 -0.697 0.663 1.148 0.476 RESID 80 (S): -0.724 0.299 -1.162 -4.045 -0.242 -0.408 RESID 81 (T): -1.807 0.335 -0.099 2.045 -1.933 -0.086 RESID 82 (A): -0.274 -0.089 0.932 -0.190 -0.758 -0.234 RESID 83 (L): -2.056 -0.417 -1.059 0.312 0.147 -0.019 RESID 84 (V): -2.205 -0.071 0.400 1.234 0.147 -0.742 RESID 85 (A): -1.444 0.172 1.093 -0.548 -0.165 -0.264 RESID 86 (E): -0.397 0.132 -0.029 -1.243 0.065 -0.101 RESID 87 (L): 2.025 -0.243 0.138 0.191 -0.787 -0.097 RESID 88 (R): 1.091 -0.030 -1.267 -0.309 -0.149 -0.228 RESID 89 (S): 0.429 0.183 -1.034 -2.011 0.159 -0.018 DATA CS_STAT_INFO N RMS: 4.909 ppm Count: 82 Average Difference: -0.257 +/- 4.933 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 90 Average Difference: -0.062 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 1.015 ppm Count: 87 Average Difference: 0.023 +/- 1.021 ppm DATA CS_STAT_INFO CA RMS: 1.188 ppm Count: 87 Average Difference: 0.014 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 0.882 ppm Count: 84 Average Difference: -0.156 +/- 0.874 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 82 Average Difference: -0.104 +/- 0.540 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.433 4.433 4.572 -0.139 RESID 3 (M): C 176.329 176.329 176.058 0.271 RESID 3 (M): CA 55.845 55.845 55.162 0.683 RESID 3 (M): CB 32.364 32.364 33.049 -0.685 RESID 4 (S): N 116.189 116.189 119.542 -3.353 RESID 4 (S): HA 4.405 4.405 4.350 0.055 RESID 4 (S): C 174.319 174.319 174.989 -0.670 RESID 4 (S): CA 58.848 58.848 59.517 -0.669 RESID 4 (S): CB 63.741 63.741 63.816 -0.075 RESID 4 (S): H 8.371 8.371 8.491 -0.120 RESID 5 (D): N 121.631 121.631 116.225 5.406 RESID 5 (D): HA 4.631 4.631 4.460 0.171 RESID 5 (D): C 176.127 176.127 176.294 -0.167 RESID 5 (D): CA 54.410 54.410 54.299 0.111 RESID 5 (D): CB 41.073 41.073 40.092 0.981 RESID 5 (D): H 8.350 8.350 8.103 0.247 RESID 6 (L): N 122.230 122.230 120.109 2.121 RESID 6 (L): HA 4.325 4.325 4.945 -0.620 RESID 6 (L): C 177.530 177.530 176.684 0.846 RESID 6 (L): CA 55.216 55.216 56.764 -1.548 RESID 6 (L): CB 41.936 41.936 42.864 -0.928 RESID 6 (L): H 8.136 8.136 8.048 0.088 RESID 7 (S): N 117.472 117.472 111.573 5.899 RESID 7 (S): HA 4.394 4.394 4.420 -0.026 RESID 7 (S): C 174.615 174.615 174.039 0.576 RESID 7 (S): CA 58.950 58.950 58.709 0.241 RESID 7 (S): CB 63.710 63.710 63.479 0.231 RESID 7 (S): H 8.407 8.407 8.331 0.076 RESID 8 (T): N 113.875 113.875 118.040 -4.165 RESID 8 (T): HA 4.566 4.566 4.290 0.276 RESID 8 (T): C 173.995 173.995 173.680 0.315 RESID 8 (T): CA 61.772 61.772 63.121 -1.349 RESID 8 (T): CB 69.595 69.595 68.991 0.604 RESID 8 (T): H 7.920 7.920 8.076 -0.156 RESID 9 (A): N 126.484 126.484 123.207 3.277 RESID 9 (A): HA 4.537 4.537 4.183 0.354 RESID 9 (A): C 174.855 174.855 175.462 -0.607 RESID 9 (A): CA 50.848 50.848 51.191 -0.342 RESID 9 (A): CB 18.062 18.062 17.397 0.665 RESID 9 (A): H 8.177 8.177 7.843 0.334 RESID 10 (P): HA 4.538 4.538 4.396 0.142 RESID 10 (P): C 176.362 176.362 175.699 0.663 RESID 10 (P): CA 62.879 62.879 63.141 -0.262 RESID 10 (P): CB 31.840 31.840 32.337 -0.497 RESID 11 (T): N 110.399 110.399 117.213 -6.814 RESID 11 (T): HA 4.399 4.399 4.476 -0.077 RESID 11 (T): C 175.097 175.097 176.158 -1.061 RESID 11 (T): CA 60.273 60.273 59.228 1.045 RESID 11 (T): CB 71.369 71.369 70.724 0.645 RESID 11 (T): H 7.945 7.945 7.973 -0.028 RESID 12 (L): N 122.488 122.488 124.700 -2.212 RESID 12 (L): HA 3.922 3.922 4.037 -0.115 RESID 12 (L): C 178.399 178.399 178.158 0.241 RESID 12 (L): CA 58.947 58.947 58.271 0.676 RESID 12 (L): CB 42.006 42.006 41.784 0.222 RESID 12 (L): H 8.802 8.802 8.935 -0.133 RESID 13 (D): N 115.249 115.249 118.178 -2.929 RESID 13 (D): HA 4.406 4.406 4.435 -0.029 RESID 13 (D): C 178.443 178.443 178.806 -0.363 RESID 13 (D): CA 57.507 57.507 57.255 0.252 RESID 13 (D): CB 40.704 40.704 40.212 0.492 RESID 13 (D): H 8.316 8.316 7.835 0.481 RESID 14 (S): N 115.362 115.362 116.715 -1.353 RESID 14 (S): HA 4.327 4.327 4.244 0.083 RESID 14 (S): C 177.578 177.578 176.919 0.659 RESID 14 (S): CA 61.326 61.326 61.011 0.315 RESID 14 (S): CB 62.795 62.795 63.268 -0.473 RESID 14 (S): H 7.997 7.997 8.085 -0.088 RESID 15 (L): N 125.243 125.243 123.756 1.487 RESID 15 (L): HA 4.354 4.354 4.398 -0.044 RESID 15 (L): C 178.061 178.061 178.658 -0.597 RESID 15 (L): CA 57.951 57.951 57.673 0.278 RESID 15 (L): CB 42.171 42.171 41.147 1.024 RESID 15 (L): H 8.351 8.351 7.944 0.407 RESID 16 (R): N 119.501 119.501 119.866 -0.365 RESID 16 (R): HA 3.894 3.894 3.906 -0.012 RESID 16 (R): C 177.873 177.873 178.420 -0.547 RESID 16 (R): CA 61.062 61.062 59.435 1.627 RESID 16 (R): CB 30.629 30.629 29.932 0.697 RESID 16 (R): H 8.492 8.492 8.101 0.391 RESID 17 (V): N 116.369 116.369 115.397 0.972 RESID 17 (V): HA 3.625 3.625 3.784 -0.159 RESID 17 (V): C 177.909 177.909 177.530 0.379 RESID 17 (V): CA 66.311 66.311 65.818 0.493 RESID 17 (V): CB 32.004 32.004 30.839 1.165 RESID 17 (V): H 7.669 7.669 7.909 -0.240 RESID 18 (W): N 120.931 120.931 122.895 -1.964 RESID 18 (W): HA 4.105 4.105 4.279 -0.174 RESID 18 (W): C 179.322 179.322 177.413 1.909 RESID 18 (W): CA 62.090 62.090 60.160 1.930 RESID 18 (W): CB 29.281 29.281 28.659 0.622 RESID 18 (W): H 7.897 7.897 8.157 -0.260 RESID 19 (L): N 119.716 119.716 120.881 -1.165 RESID 19 (L): HA 3.792 3.792 2.288 1.504 RESID 19 (L): C 178.608 178.608 178.499 0.109 RESID 19 (L): CA 58.306 58.306 57.349 0.957 RESID 19 (L): CB 43.542 43.542 41.506 2.036 RESID 19 (L): H 9.081 9.081 7.428 1.653 RESID 20 (V): N 120.030 120.030 119.245 0.785 RESID 20 (V): HA 3.255 3.255 3.384 -0.129 RESID 20 (V): C 177.019 177.019 177.101 -0.082 RESID 20 (V): CA 67.717 67.717 66.438 1.279 RESID 20 (V): CB 31.267 31.267 31.741 -0.474 RESID 20 (V): H 8.352 8.352 7.538 0.814 RESID 21 (D): N 118.576 118.576 120.066 -1.490 RESID 21 (D): HA 4.194 4.194 4.264 -0.070 RESID 21 (D): C 179.001 179.001 177.783 1.218 RESID 21 (D): CA 57.423 57.423 57.696 -0.273 RESID 21 (D): CB 40.153 40.153 40.485 -0.332 RESID 21 (D): H 7.483 7.483 8.397 -0.914 RESID 22 (C): N 121.824 121.824 118.879 2.945 RESID 22 (C): HA 3.764 3.764 4.046 -0.282 RESID 22 (C): C 178.089 178.089 176.743 1.346 RESID 22 (C): CA 61.882 61.882 63.322 -1.440 RESID 22 (C): CB 26.883 26.883 27.137 -0.254 RESID 22 (C): H 8.203 8.203 7.854 0.349 RESID 23 (V): N 120.075 120.075 119.879 0.196 RESID 23 (V): HA 3.355 3.355 3.463 -0.108 RESID 23 (V): C 177.280 177.280 177.566 -0.286 RESID 23 (V): CA 67.315 67.315 67.077 0.238 RESID 23 (V): CB 31.574 31.574 31.264 0.310 RESID 23 (V): H 8.716 8.716 7.677 1.039 RESID 24 (A): N 121.336 121.336 122.385 -1.049 RESID 24 (A): HA 3.617 3.617 3.856 -0.239 RESID 24 (A): C 180.241 180.241 179.471 0.770 RESID 24 (A): CA 56.165 56.165 55.375 0.790 RESID 24 (A): CB 17.269 17.269 18.040 -0.771 RESID 24 (A): H 8.720 8.720 8.317 0.403 RESID 25 (G): N 127.230 127.230 106.549 20.681 RESID 25 (G): C 176.751 176.751 176.003 0.748 RESID 25 (G): CA 46.725 46.725 46.704 0.021 RESID 25 (G): H 7.999 7.999 7.964 0.035 RESID 26 (H): N 118.391 118.391 120.135 -1.744 RESID 26 (H): HA 4.320 4.320 4.343 -0.023 RESID 26 (H): C 176.194 176.194 176.988 -0.794 RESID 26 (H): CA 59.195 59.195 58.688 0.507 RESID 26 (H): CB 29.148 29.148 29.853 -0.705 RESID 26 (H): H 7.777 7.777 7.994 -0.217 RESID 27 (L): N 115.175 115.175 117.120 -1.945 RESID 27 (L): HA 4.050 4.050 3.806 0.244 RESID 27 (L): C 176.896 176.896 178.019 -1.123 RESID 27 (L): CA 54.956 54.956 55.770 -0.814 RESID 27 (L): CB 42.363 42.363 43.069 -0.706 RESID 27 (L): H 7.955 7.955 8.240 -0.285 RESID 28 (G): N 109.489 109.489 106.341 3.148 RESID 28 (G): C 174.510 174.510 174.782 -0.272 RESID 28 (G): CA 46.760 46.760 45.345 1.415 RESID 28 (G): H 7.768 7.768 8.223 -0.455 RESID 29 (L): N 118.747 118.747 119.989 -1.242 RESID 29 (L): HA 4.595 4.595 4.279 0.316 RESID 29 (L): C 175.604 175.604 176.315 -0.711 RESID 29 (L): CA 52.510 52.510 54.437 -1.927 RESID 29 (L): CB 45.600 45.600 42.465 3.135 RESID 29 (L): H 7.883 7.883 7.419 0.464 RESID 30 (D): N 119.300 119.300 119.210 0.090 RESID 30 (D): HA 4.483 4.483 4.596 -0.113 RESID 30 (D): C 178.020 178.020 176.903 1.117 RESID 30 (D): CA 53.754 53.754 53.564 0.190 RESID 30 (D): CB 41.508 41.508 42.537 -1.029 RESID 30 (D): H 8.339 8.339 8.415 -0.076 RESID 31 (A): N 107.440 107.440 130.403 -22.963 RESID 31 (A): HA 3.628 3.628 4.013 -0.385 RESID 31 (A): C 178.446 178.446 178.610 -0.164 RESID 31 (A): CA 55.454 55.454 54.832 0.622 RESID 31 (A): CB 18.717 18.717 18.736 -0.019 RESID 31 (A): H 9.073 9.073 8.761 0.312 RESID 32 (A): N 117.027 117.027 120.006 -2.979 RESID 32 (A): HA 4.124 4.124 4.173 -0.049 RESID 32 (A): C 178.812 178.812 178.153 0.659 RESID 32 (A): CA 53.841 53.841 54.327 -0.486 RESID 32 (A): CB 18.597 18.597 18.929 -0.332 RESID 32 (A): H 8.371 8.371 8.293 0.078 RESID 33 (T): N 107.351 107.351 108.329 -0.978 RESID 33 (T): HA 4.314 4.314 4.628 -0.314 RESID 33 (T): C 174.256 174.256 174.222 0.034 RESID 33 (T): CA 61.934 61.934 60.774 1.160 RESID 33 (T): CB 69.812 69.812 69.999 -0.187 RESID 33 (T): H 7.870 7.870 7.508 0.362 RESID 34 (I): N 122.110 122.110 122.428 -0.318 RESID 34 (I): HA 3.641 3.641 4.076 -0.435 RESID 34 (I): C 174.236 174.236 176.236 -2.000 RESID 34 (I): CA 60.686 60.686 62.324 -1.638 RESID 34 (I): CB 36.987 36.987 38.418 -1.431 RESID 34 (I): H 7.006 7.006 7.790 -0.784 RESID 35 (A): N 107.070 107.070 117.245 -10.175 RESID 35 (A): HA 4.763 4.763 4.362 0.401 RESID 35 (A): C 179.475 179.475 178.512 0.963 RESID 35 (A): CA 50.806 50.806 52.302 -1.496 RESID 35 (A): CB 20.294 20.294 18.626 1.668 RESID 35 (A): H 8.445 8.445 8.257 0.188 RESID 36 (T): N 112.131 112.131 114.619 -2.488 RESID 36 (T): HA 4.124 4.124 3.852 0.272 RESID 36 (T): C 173.072 173.072 175.016 -1.944 RESID 36 (T): CA 64.129 64.129 66.052 -1.923 RESID 36 (T): CB 67.363 67.363 68.658 -1.295 RESID 36 (T): H 9.005 9.005 8.510 0.495 RESID 37 (D): N 116.976 116.976 117.588 -0.612 RESID 37 (D): HA 4.752 4.752 4.687 0.065 RESID 37 (D): C 175.440 175.440 176.200 -0.760 RESID 37 (D): CA 52.265 52.265 54.163 -1.898 RESID 37 (D): CB 40.676 40.676 40.461 0.215 RESID 37 (D): H 8.599 8.599 8.631 -0.032 RESID 38 (L): N 120.576 120.576 122.051 -1.475 RESID 38 (L): HA 4.966 4.966 4.765 0.201 RESID 38 (L): C 174.342 174.342 175.147 -0.805 RESID 38 (L): CA 51.765 51.765 51.862 -0.097 RESID 38 (L): CB 43.470 43.470 42.627 0.843 RESID 38 (L): H 6.888 6.888 7.862 -0.974 RESID 39 (P): HA 4.326 4.326 4.662 -0.336 RESID 39 (P): C 179.463 179.463 178.260 1.203 RESID 39 (P): CA 62.686 62.686 62.173 0.513 RESID 39 (P): CB 32.013 32.013 32.548 -0.535 RESID 40 (L): N 124.956 124.956 115.737 9.219 RESID 40 (L): HA 4.293 4.293 3.884 0.409 RESID 40 (L): C 179.437 179.437 178.799 0.638 RESID 40 (L): CA 57.933 57.933 57.746 0.187 RESID 40 (L): CB 42.555 42.555 41.095 1.460 RESID 40 (L): H 9.138 9.138 7.951 1.187 RESID 41 (T): N 110.392 110.392 110.040 0.352 RESID 41 (T): HA 4.291 4.291 3.967 0.324 RESID 41 (T): C 178.361 178.361 176.411 1.950 RESID 41 (T): CA 64.361 64.361 65.337 -0.976 RESID 41 (T): CB 68.141 68.141 68.385 -0.244 RESID 41 (T): H 8.111 8.111 8.121 -0.010 RESID 42 (S): N 119.740 119.740 119.079 0.661 RESID 42 (S): HA 4.271 4.271 3.997 0.274 RESID 42 (S): C 174.329 174.329 176.094 -1.765 RESID 42 (S): CA 61.374 61.374 61.039 0.335 RESID 42 (S): CB 62.709 62.709 62.442 0.267 RESID 42 (S): H 8.185 8.185 7.664 0.521 RESID 43 (Y): N 118.040 118.040 120.490 -2.450 RESID 43 (Y): HA 4.684 4.684 4.340 0.344 RESID 43 (Y): C 175.130 175.130 176.702 -1.572 RESID 43 (Y): CA 57.491 57.491 57.435 0.056 RESID 43 (Y): CB 39.154 39.154 37.583 1.571 RESID 43 (Y): H 7.306 7.306 7.244 0.062 RESID 44 (G): N 128.440 128.440 107.789 20.651 RESID 44 (G): C 174.473 174.473 174.429 0.044 RESID 44 (G): CA 44.749 44.749 45.748 -0.999 RESID 44 (G): H 7.581 7.581 8.309 -0.728 RESID 45 (L): N 119.632 119.632 117.364 2.268 RESID 45 (L): HA 4.062 4.062 4.394 -0.332 RESID 45 (L): C 174.242 174.242 176.594 -2.352 RESID 45 (L): CA 56.991 56.991 54.925 2.066 RESID 45 (L): CB 42.355 42.355 42.525 -0.170 RESID 45 (L): H 7.186 7.186 7.382 -0.196 RESID 46 (D): N 125.972 125.972 122.364 3.608 RESID 46 (D): HA 4.948 4.948 4.728 0.220 RESID 46 (D): C 176.681 176.681 177.576 -0.895 RESID 46 (D): CA 52.602 52.602 53.698 -1.096 RESID 46 (D): CB 42.627 42.627 42.249 0.378 RESID 46 (D): H 7.639 7.639 8.314 -0.675 RESID 47 (S): N 114.070 114.070 115.342 -1.272 RESID 47 (S): HA 4.258 4.258 4.410 -0.152 RESID 47 (S): C 175.752 175.752 176.514 -0.762 RESID 47 (S): CA 62.092 62.092 61.354 0.738 RESID 47 (S): CB 62.795 62.795 63.389 -0.594 RESID 47 (S): H 8.689 8.689 8.688 0.001 RESID 48 (V): N 122.568 122.568 120.814 1.754 RESID 48 (V): HA 3.718 3.718 3.911 -0.193 RESID 48 (V): C 179.567 179.567 177.527 2.040 RESID 48 (V): CA 66.184 66.184 64.532 1.651 RESID 48 (V): CB 31.441 31.441 31.161 0.280 RESID 48 (V): H 7.601 7.601 8.230 -0.629 RESID 49 (Y): N 120.689 120.689 120.949 -0.260 RESID 49 (Y): HA 4.449 4.449 4.101 0.348 RESID 49 (Y): C 178.575 178.575 176.898 1.677 RESID 49 (Y): CA 60.553 60.553 61.797 -1.244 RESID 49 (Y): CB 38.878 38.878 38.160 0.717 RESID 49 (Y): H 8.656 8.656 7.395 1.261 RESID 50 (A): N 120.368 120.368 121.791 -1.423 RESID 50 (A): HA 3.755 3.755 3.869 -0.114 RESID 50 (A): C 178.950 178.950 179.508 -0.558 RESID 50 (A): CA 55.923 55.923 55.245 0.678 RESID 50 (A): CB 18.301 18.301 17.539 0.762 RESID 50 (A): H 8.610 8.610 8.013 0.597 RESID 51 (L): N 117.217 117.217 118.098 -0.881 RESID 51 (L): HA 4.087 4.087 3.987 0.100 RESID 51 (L): C 179.836 179.836 178.668 1.168 RESID 51 (L): CA 57.982 57.982 58.022 -0.040 RESID 51 (L): CB 41.649 41.649 41.807 -0.159 RESID 51 (L): H 7.777 7.777 7.422 0.355 RESID 52 (S): N 116.010 116.010 114.720 1.290 RESID 52 (S): HA 4.322 4.322 4.056 0.266 RESID 52 (S): C 177.047 177.047 176.603 0.444 RESID 52 (S): CA 61.819 61.819 61.306 0.513 RESID 52 (S): CB 62.775 62.775 62.805 -0.030 RESID 52 (S): H 7.698 7.698 7.686 0.012 RESID 53 (I): N 122.233 122.233 121.795 0.438 RESID 53 (I): HA 3.568 3.568 3.476 0.092 RESID 53 (I): C 177.401 177.401 177.612 -0.211 RESID 53 (I): CA 64.772 64.772 62.565 2.207 RESID 53 (I): CB 37.757 37.757 35.950 1.808 RESID 53 (I): H 8.123 8.123 8.208 -0.085 RESID 54 (A): N 121.615 121.615 122.037 -0.422 RESID 54 (A): HA 3.903 3.903 3.879 0.024 RESID 54 (A): C 178.862 178.862 179.476 -0.614 RESID 54 (A): CA 55.935 55.935 55.341 0.594 RESID 54 (A): CB 17.757 17.757 17.764 -0.007 RESID 54 (A): H 8.237 8.237 8.366 -0.129 RESID 55 (A): N 118.798 118.798 119.112 -0.314 RESID 55 (A): HA 4.294 4.294 3.949 0.345 RESID 55 (A): C 180.737 180.737 179.428 1.309 RESID 55 (A): CA 54.997 54.997 54.728 0.269 RESID 55 (A): CB 18.034 18.034 18.283 -0.249 RESID 55 (A): H 7.852 7.852 7.778 0.074 RESID 56 (E): N 119.441 119.441 120.066 -0.625 RESID 56 (E): HA 4.307 4.307 4.036 0.271 RESID 56 (E): C 180.105 180.105 178.875 1.230 RESID 56 (E): CA 59.537 59.537 58.775 0.762 RESID 56 (E): CB 29.437 29.437 29.268 0.169 RESID 56 (E): H 7.884 7.884 7.698 0.186 RESID 57 (L): N 121.936 121.936 119.014 2.922 RESID 57 (L): HA 3.921 3.921 4.313 -0.392 RESID 57 (L): C 178.628 178.628 179.487 -0.859 RESID 57 (L): CA 58.266 58.266 58.294 -0.028 RESID 57 (L): CB 42.326 42.326 42.027 0.299 RESID 57 (L): H 8.620 8.620 8.572 0.048 RESID 58 (E): N 119.453 119.453 117.606 1.847 RESID 58 (E): HA 4.021 4.021 3.925 0.096 RESID 58 (E): C 179.471 179.471 178.642 0.829 RESID 58 (E): CA 59.998 59.998 59.128 0.870 RESID 58 (E): CB 29.703 29.703 28.741 0.962 RESID 58 (E): H 8.481 8.481 8.154 0.327 RESID 59 (D): N 117.533 117.533 120.649 -3.116 RESID 59 (D): HA 4.475 4.475 4.327 0.148 RESID 59 (D): C 177.832 177.832 177.766 0.066 RESID 59 (D): CA 56.730 56.730 56.547 0.183 RESID 59 (D): CB 41.579 41.579 40.528 1.051 RESID 59 (D): H 7.768 7.768 7.749 0.019 RESID 60 (H): N 116.220 116.220 117.445 -1.225 RESID 60 (H): HA 4.407 4.407 4.323 0.084 RESID 60 (H): C 175.797 175.797 177.058 -1.261 RESID 60 (H): CA 58.155 58.155 58.872 -0.717 RESID 60 (H): CB 29.910 29.910 30.281 -0.371 RESID 60 (H): H 8.276 8.276 7.885 0.391 RESID 61 (L): N 115.186 115.186 117.958 -2.772 RESID 61 (L): HA 4.182 4.182 4.148 0.034 RESID 61 (L): C 175.794 175.794 177.185 -1.391 RESID 61 (L): CA 54.363 54.363 56.171 -1.808 RESID 61 (L): CB 43.226 43.226 42.720 0.506 RESID 61 (L): H 8.210 8.210 7.476 0.734 RESID 62 (D): N 119.028 119.028 116.102 2.926 RESID 62 (D): HA 4.429 4.429 4.362 0.067 RESID 62 (D): C 174.610 174.610 174.514 0.096 RESID 62 (D): CA 54.914 54.914 54.942 -0.028 RESID 62 (D): CB 39.379 39.379 39.255 0.124 RESID 62 (D): H 8.019 8.019 8.448 -0.429 RESID 63 (V): N 110.967 110.967 114.796 -3.829 RESID 63 (V): HA 4.526 4.526 4.484 0.042 RESID 63 (V): C 174.227 174.227 173.759 0.468 RESID 63 (V): CA 59.196 59.196 59.768 -0.572 RESID 63 (V): CB 35.518 35.518 35.116 0.402 RESID 63 (V): H 7.394 7.394 7.699 -0.305 RESID 64 (S): N 116.252 116.252 115.866 0.386 RESID 64 (S): HA 4.648 4.648 4.780 -0.132 RESID 64 (S): C 174.091 174.091 174.233 -0.142 RESID 64 (S): CA 57.416 57.416 57.275 0.141 RESID 64 (S): CB 63.835 63.835 64.843 -1.008 RESID 64 (S): H 8.214 8.214 8.060 0.154 RESID 65 (L): N 125.917 125.917 125.586 0.331 RESID 65 (L): HA 4.548 4.548 4.683 -0.135 RESID 65 (L): C 175.819 175.819 176.465 -0.646 RESID 65 (L): CA 53.530 53.530 54.375 -0.845 RESID 65 (L): CB 44.310 44.310 43.095 1.215 RESID 65 (L): H 9.101 9.101 8.460 0.641 RESID 66 (D): N 124.439 124.439 121.266 3.173 RESID 66 (D): HA 4.812 4.812 4.995 -0.183 RESID 66 (D): C 175.761 175.761 175.534 0.227 RESID 66 (D): CA 51.788 51.788 51.438 0.350 RESID 66 (D): CB 42.170 42.170 42.464 -0.294 RESID 66 (D): H 8.514 8.514 8.191 0.323 RESID 67 (P): HA 4.215 4.215 4.325 -0.110 RESID 67 (P): C 177.725 177.725 178.111 -0.386 RESID 67 (P): CA 64.891 64.891 65.525 -0.634 RESID 67 (P): CB 32.124 32.124 31.845 0.280 RESID 68 (T): N 110.689 110.689 111.506 -0.817 RESID 68 (T): HA 4.340 4.340 4.192 0.148 RESID 68 (T): C 175.675 175.675 176.242 -0.567 RESID 68 (T): CA 64.362 64.362 64.720 -0.358 RESID 68 (T): CB 69.016 69.016 68.184 0.832 RESID 68 (T): H 8.459 8.459 8.444 0.015 RESID 69 (L): N 122.728 122.728 121.087 1.641 RESID 69 (L): HA 4.211 4.211 4.075 0.136 RESID 69 (L): C 178.891 178.891 177.962 0.929 RESID 69 (L): CA 58.293 58.293 57.270 1.023 RESID 69 (L): CB 42.727 42.727 41.907 0.820 RESID 69 (L): H 7.808 7.808 7.534 0.274 RESID 70 (I): N 115.781 115.781 118.770 -2.989 RESID 70 (I): HA 3.728 3.728 3.554 0.174 RESID 70 (I): C 175.998 175.998 177.264 -1.266 RESID 70 (I): CA 63.215 63.215 65.376 -2.161 RESID 70 (I): CB 37.580 37.580 37.814 -0.234 RESID 70 (I): H 7.651 7.651 7.425 0.226 RESID 71 (W): N 118.548 118.548 115.951 2.597 RESID 71 (W): HA 4.501 4.501 4.423 0.078 RESID 71 (W): C 177.869 177.869 176.661 1.208 RESID 71 (W): CA 57.874 57.874 57.447 0.427 RESID 71 (W): CB 29.419 29.419 29.503 -0.084 RESID 71 (W): H 7.207 7.207 7.388 -0.181 RESID 72 (D): N 116.858 116.858 118.914 -2.056 RESID 72 (D): HA 4.465 4.465 4.641 -0.176 RESID 72 (D): C 176.148 176.148 176.999 -0.851 RESID 72 (D): CA 55.103 55.103 55.630 -0.527 RESID 72 (D): CB 40.701 40.701 41.380 -0.679 RESID 72 (D): H 8.070 8.070 7.635 0.435 RESID 73 (H): N 116.676 116.676 118.026 -1.350 RESID 73 (H): HA 4.967 4.967 5.008 -0.041 RESID 73 (H): C 171.662 171.662 173.957 -2.295 RESID 73 (H): CA 53.085 53.085 52.139 0.945 RESID 73 (H): CB 28.462 28.462 28.512 -0.050 RESID 73 (H): H 7.550 7.550 7.788 -0.238 RESID 74 (P): HA 4.744 4.744 4.488 0.256 RESID 74 (P): C 176.973 176.973 176.357 0.616 RESID 74 (P): CA 65.121 65.121 63.705 1.416 RESID 74 (P): CB 31.743 31.743 32.817 -1.074 RESID 75 (T): N 109.710 109.710 107.901 1.809 RESID 75 (T): HA 4.799 4.799 4.676 0.123 RESID 75 (T): C 174.104 174.104 175.199 -1.095 RESID 75 (T): CA 58.430 58.430 59.393 -0.963 RESID 75 (T): CB 71.148 71.148 71.879 -0.731 RESID 75 (T): H 7.495 7.495 7.330 0.165 RESID 76 (I): N 123.173 123.173 121.540 1.633 RESID 76 (I): HA 3.722 3.722 3.719 0.003 RESID 76 (I): C 179.258 179.258 177.256 2.002 RESID 76 (I): CA 65.894 65.894 65.767 0.127 RESID 76 (I): CB 37.014 37.014 37.722 -0.708 RESID 76 (I): H 9.386 9.386 8.367 1.019 RESID 77 (D): N 123.849 123.849 120.185 3.664 RESID 77 (D): HA 4.338 4.338 4.187 0.151 RESID 77 (D): C 178.211 178.211 177.552 0.659 RESID 77 (D): CA 58.388 58.388 57.820 0.568 RESID 77 (D): CB 40.090 40.090 40.506 -0.416 RESID 77 (D): H 9.561 9.561 8.237 1.324 RESID 78 (A): N 123.718 123.718 121.774 1.944 RESID 78 (A): HA 4.183 4.183 4.020 0.163 RESID 78 (A): C 180.705 180.705 179.634 1.071 RESID 78 (A): CA 54.837 54.837 54.805 0.032 RESID 78 (A): CB 18.918 18.918 18.451 0.467 RESID 78 (A): H 8.441 8.441 7.431 1.010 RESID 79 (L): N 121.699 121.699 120.340 1.359 RESID 79 (L): HA 3.955 3.955 4.071 -0.116 RESID 79 (L): C 178.243 178.243 178.933 -0.690 RESID 79 (L): CA 58.153 58.153 57.533 0.620 RESID 79 (L): CB 41.845 41.845 40.688 1.157 RESID 79 (L): H 8.961 8.961 7.997 0.964 RESID 80 (S): N 113.533 113.533 114.651 -1.118 RESID 80 (S): HA 4.477 4.477 4.209 0.268 RESID 80 (S): C 175.479 175.479 176.875 -1.396 RESID 80 (S): CA 58.342 58.342 62.535 -4.193 RESID 80 (S): CB 62.825 62.825 62.960 -0.135 RESID 80 (S): H 8.573 8.573 8.999 -0.426 RESID 81 (T): N 117.244 117.244 118.787 -1.543 RESID 81 (T): HA 4.202 4.202 3.916 0.286 RESID 81 (T): C 176.420 176.420 176.286 0.134 RESID 81 (T): CA 68.943 68.943 66.468 2.475 RESID 81 (T): CB 66.779 66.779 68.617 -1.837 RESID 81 (T): H 7.717 7.717 8.020 -0.303 RESID 82 (A): N 123.805 123.805 124.143 -0.338 RESID 82 (A): HA 4.046 4.046 4.050 -0.004 RESID 82 (A): C 180.264 180.264 179.061 1.203 RESID 82 (A): CA 54.738 54.738 55.093 -0.355 RESID 82 (A): CB 17.419 17.419 18.383 -0.964 RESID 82 (A): H 7.807 7.807 8.020 -0.213 RESID 83 (L): N 118.447 118.447 120.724 -2.277 RESID 83 (L): HA 3.924 3.924 4.035 -0.111 RESID 83 (L): C 178.602 178.602 178.967 -0.365 RESID 83 (L): CA 57.688 57.688 57.531 0.157 RESID 83 (L): CB 42.501 42.501 42.309 0.193 RESID 83 (L): H 8.296 8.296 8.188 0.108 RESID 84 (V): N 117.009 117.009 117.547 -0.538 RESID 84 (V): HA 3.605 3.605 3.642 -0.037 RESID 84 (V): C 177.903 177.903 177.760 0.143 RESID 84 (V): CA 66.418 66.418 65.266 1.152 RESID 84 (V): CB 31.357 31.357 31.808 -0.451 RESID 84 (V): H 7.891 7.891 8.478 -0.587 RESID 85 (A): N 120.913 120.913 122.097 -1.184 RESID 85 (A): HA 4.170 4.170 4.045 0.125 RESID 85 (A): C 179.937 179.937 179.450 0.487 RESID 85 (A): CA 54.618 54.618 55.022 -0.404 RESID 85 (A): CB 18.111 18.111 18.064 0.047 RESID 85 (A): H 7.479 7.479 7.745 -0.266 RESID 86 (E): N 116.850 116.850 118.500 -1.650 RESID 86 (E): HA 4.182 4.182 4.067 0.115 RESID 86 (E): C 178.085 178.085 177.965 0.120 RESID 86 (E): CA 57.388 57.388 58.753 -1.365 RESID 86 (E): CB 29.520 29.520 29.314 0.206 RESID 86 (E): H 7.705 7.705 7.935 -0.230 RESID 87 (L): N 119.107 119.107 118.499 0.608 RESID 87 (L): HA 4.188 4.188 4.316 -0.128 RESID 87 (L): C 177.554 177.554 176.895 0.659 RESID 87 (L): CA 56.027 56.027 55.790 0.237 RESID 87 (L): CB 42.003 42.003 42.417 -0.414 RESID 87 (L): H 7.832 7.832 7.378 0.454 RESID 88 (R): N 119.046 119.046 118.696 0.350 RESID 88 (R): HA 4.336 4.336 4.430 -0.094 RESID 88 (R): C 176.360 176.360 177.618 -1.258 RESID 88 (R): CA 56.529 56.529 56.218 0.311 RESID 88 (R): CB 30.599 30.599 30.564 0.035 RESID 88 (R): H 7.922 7.922 7.590 0.332 RESID 89 (S): N 116.398 116.398 115.967 0.431 RESID 89 (S): HA 4.441 4.441 4.335 0.106 RESID 89 (S): C 173.377 173.377 174.969 -1.592 RESID 89 (S): CA 58.396 58.396 60.317 -1.921 RESID 89 (S): CB 64.055 64.055 63.107 0.948 RESID 89 (S): H 8.051 8.051 8.339 -0.288 N HA C CA CB H RESID 4 (S): -3.353 0.055 -0.670 -0.669 -0.075 -0.120 RESID 5 (D): 5.406 0.171 -0.167 0.111 0.981 0.247 RESID 6 (L): 2.121 -0.620 0.846 -1.548 -0.928 0.088 RESID 7 (S): 5.899 -0.026 0.576 0.241 0.231 0.076 RESID 8 (T): -4.165 0.276 0.315 -1.349 0.604 -0.156 RESID 9 (A): 3.277 0.354 -0.607 -0.342 0.665 0.334 RESID 10 (P): ----- 0.142 0.663 -0.262 -0.497 ----- RESID 11 (T): -6.814 -0.077 -1.061 1.045 0.645 -0.028 RESID 12 (L): -2.212 -0.115 0.241 0.676 0.222 -0.133 RESID 13 (D): -2.929 -0.029 -0.363 0.252 0.492 0.481 RESID 14 (S): -1.353 0.083 0.659 0.315 -0.473 -0.088 RESID 15 (L): 1.487 -0.044 -0.597 0.278 1.024 0.407 RESID 16 (R): -0.365 -0.012 -0.547 1.627 0.697 0.391 RESID 17 (V): 0.972 -0.159 0.379 0.493 1.165 -0.240 RESID 18 (W): -1.964 -0.174 1.909 1.930 0.622 -0.260 RESID 19 (L): -1.165 1.504 0.109 0.957 2.036 1.653 RESID 20 (V): 0.785 -0.129 -0.082 1.279 -0.474 0.814 RESID 21 (D): -1.490 -0.070 1.218 -0.273 -0.332 -0.914 RESID 22 (C): 2.945 -0.282 1.346 -1.440 -0.254 0.349 RESID 23 (V): 0.196 -0.108 -0.286 0.238 0.310 1.039 RESID 24 (A): -1.049 -0.239 0.770 0.790 -0.771 0.403 RESID 25 (G): 20.681 ----- 0.748 0.021 ----- 0.035 RESID 26 (H): -1.744 -0.023 -0.794 0.507 -0.705 -0.217 RESID 27 (L): -1.945 0.244 -1.123 -0.814 -0.706 -0.285 RESID 28 (G): 3.148 ----- -0.272 1.415 ----- -0.455 RESID 29 (L): -1.242 0.316 -0.711 -1.927 3.135 0.464 RESID 30 (D): 0.090 -0.113 1.117 0.190 -1.029 -0.076 RESID 31 (A): -22.963 -0.385 -0.164 0.622 -0.019 0.312 RESID 32 (A): -2.979 -0.049 0.659 -0.486 -0.332 0.078 RESID 33 (T): -0.978 -0.314 0.034 1.160 -0.187 0.362 RESID 34 (I): -0.318 -0.435 -2.000 -1.638 -1.431 -0.784 RESID 35 (A): -10.175 0.401 0.963 -1.496 1.668 0.188 RESID 36 (T): -2.488 0.272 -1.944 -1.923 -1.295 0.495 RESID 37 (D): -0.612 0.065 -0.760 -1.898 0.215 -0.032 RESID 38 (L): -1.475 0.201 -0.805 -0.097 0.843 -0.974 RESID 39 (P): ----- -0.336 1.203 0.513 -0.535 ----- RESID 40 (L): 9.219 0.409 0.638 0.187 1.460 1.187 RESID 41 (T): 0.352 0.324 1.950 -0.976 -0.244 -0.010 RESID 42 (S): 0.661 0.274 -1.765 0.335 0.267 0.521 RESID 43 (Y): -2.450 0.344 -1.572 0.056 1.571 0.062 RESID 44 (G): 20.651 ----- 0.044 -0.999 ----- -0.728 RESID 45 (L): 2.268 -0.332 -2.352 2.066 -0.170 -0.196 RESID 46 (D): 3.608 0.220 -0.895 -1.096 0.378 -0.675 RESID 47 (S): -1.272 -0.152 -0.762 0.738 -0.594 0.001 RESID 48 (V): 1.754 -0.193 2.040 1.651 0.280 -0.629 RESID 49 (Y): -0.260 0.348 1.677 -1.244 0.717 1.261 RESID 50 (A): -1.423 -0.114 -0.558 0.678 0.762 0.597 RESID 51 (L): -0.881 0.100 1.168 -0.040 -0.159 0.355 RESID 52 (S): 1.290 0.266 0.444 0.513 -0.030 0.012 RESID 53 (I): 0.438 0.092 -0.211 2.207 1.808 -0.085 RESID 54 (A): -0.422 0.024 -0.614 0.594 -0.007 -0.129 RESID 55 (A): -0.314 0.345 1.309 0.269 -0.249 0.074 RESID 56 (E): -0.625 0.271 1.230 0.762 0.169 0.186 RESID 57 (L): 2.922 -0.392 -0.859 -0.028 0.299 0.048 RESID 58 (E): 1.847 0.096 0.829 0.870 0.962 0.327 RESID 59 (D): -3.116 0.148 0.066 0.183 1.051 0.019 RESID 60 (H): -1.225 0.084 -1.261 -0.717 -0.371 0.391 RESID 61 (L): -2.772 0.034 -1.391 -1.808 0.506 0.734 RESID 62 (D): 2.926 0.067 0.096 -0.028 0.124 -0.429 RESID 63 (V): -3.829 0.042 0.468 -0.572 0.402 -0.305 RESID 64 (S): 0.386 -0.132 -0.142 0.141 -1.008 0.154 RESID 65 (L): 0.331 -0.135 -0.646 -0.845 1.215 0.641 RESID 66 (D): 3.173 -0.183 0.227 0.350 -0.294 0.323 RESID 67 (P): ----- -0.110 -0.386 -0.634 0.280 ----- RESID 68 (T): -0.817 0.148 -0.567 -0.358 0.832 0.015 RESID 69 (L): 1.641 0.136 0.929 1.023 0.820 0.274 RESID 70 (I): -2.989 0.174 -1.266 -2.161 -0.234 0.226 RESID 71 (W): 2.597 0.078 1.208 0.427 -0.084 -0.181 RESID 72 (D): -2.056 -0.176 -0.851 -0.527 -0.679 0.435 RESID 73 (H): -1.350 -0.041 -2.295 0.945 -0.050 -0.238 RESID 74 (P): ----- 0.256 0.616 1.416 -1.074 ----- RESID 75 (T): 1.809 0.123 -1.095 -0.963 -0.731 0.165 RESID 76 (I): 1.633 0.003 2.002 0.127 -0.708 1.019 RESID 77 (D): 3.664 0.151 0.659 0.568 -0.416 1.324 RESID 78 (A): 1.944 0.163 1.071 0.032 0.467 1.010 RESID 79 (L): 1.359 -0.116 -0.690 0.620 1.157 0.964 RESID 80 (S): -1.118 0.268 -1.396 -4.193 -0.135 -0.426 RESID 81 (T): -1.543 0.286 0.134 2.475 -1.837 -0.303 RESID 82 (A): -0.338 -0.004 1.203 -0.355 -0.964 -0.213 RESID 83 (L): -2.277 -0.111 -0.365 0.157 0.193 0.108 RESID 84 (V): -0.538 -0.037 0.143 1.152 -0.451 -0.587 RESID 85 (A): -1.184 0.125 0.487 -0.404 0.047 -0.266 RESID 86 (E): -1.650 0.115 0.120 -1.365 0.206 -0.230 RESID 87 (L): 0.608 -0.128 0.659 0.237 -0.414 0.454 RESID 88 (R): 0.350 -0.094 -1.258 0.311 0.035 0.332 RESID 89 (S): 0.431 0.106 -1.592 -1.921 0.948 -0.288 DATA CS_STAT_INFO N RMS: 4.890 ppm Count: 82 Average Difference: -0.081 +/- 4.920 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 90 Average Difference: -0.062 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 1.018 ppm Count: 87 Average Difference: 0.026 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 1.111 ppm Count: 87 Average Difference: 0.011 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 0.839 ppm Count: 84 Average Difference: -0.130 +/- 0.834 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 82 Average Difference: -0.131 +/- 0.509 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.433 4.433 4.578 -0.145 RESID 3 (M): C 176.329 176.329 175.485 0.844 RESID 3 (M): CA 55.845 55.845 56.664 -0.819 RESID 3 (M): CB 32.364 32.364 33.080 -0.716 RESID 4 (S): N 116.189 116.189 116.083 0.106 RESID 4 (S): HA 4.405 4.405 4.578 -0.173 RESID 4 (S): C 174.319 174.319 173.138 1.181 RESID 4 (S): CA 58.848 58.848 58.091 0.757 RESID 4 (S): CB 63.741 63.741 63.330 0.411 RESID 4 (S): H 8.371 8.371 8.691 -0.320 RESID 5 (D): N 121.631 121.631 120.605 1.026 RESID 5 (D): HA 4.631 4.631 4.830 -0.199 RESID 5 (D): C 176.127 176.127 175.112 1.015 RESID 5 (D): CA 54.410 54.410 54.818 -0.408 RESID 5 (D): CB 41.073 41.073 41.583 -0.510 RESID 5 (D): H 8.350 8.350 7.955 0.395 RESID 6 (L): N 122.230 122.230 122.551 -0.321 RESID 6 (L): HA 4.325 4.325 4.059 0.266 RESID 6 (L): C 177.530 177.530 175.183 2.347 RESID 6 (L): CA 55.216 55.216 55.594 -0.378 RESID 6 (L): CB 41.936 41.936 41.675 0.261 RESID 6 (L): H 8.136 8.136 8.323 -0.187 RESID 7 (S): N 117.472 117.472 118.729 -1.257 RESID 7 (S): HA 4.394 4.394 4.525 -0.131 RESID 7 (S): C 174.615 174.615 174.092 0.523 RESID 7 (S): CA 58.950 58.950 57.596 1.354 RESID 7 (S): CB 63.710 63.710 63.922 -0.212 RESID 7 (S): H 8.407 8.407 7.805 0.602 RESID 8 (T): N 113.875 113.875 118.212 -4.337 RESID 8 (T): HA 4.566 4.566 4.364 0.202 RESID 8 (T): C 173.995 173.995 173.561 0.434 RESID 8 (T): CA 61.772 61.772 61.929 -0.157 RESID 8 (T): CB 69.595 69.595 67.290 2.305 RESID 8 (T): H 7.920 7.920 8.485 -0.565 RESID 9 (A): N 126.484 126.484 123.133 3.351 RESID 9 (A): HA 4.537 4.537 4.295 0.242 RESID 9 (A): C 174.855 174.855 174.353 0.502 RESID 9 (A): CA 50.848 50.848 51.262 -0.414 RESID 9 (A): CB 18.062 18.062 18.252 -0.190 RESID 9 (A): H 8.177 8.177 7.192 0.985 RESID 10 (P): HA 4.538 4.538 4.401 0.137 RESID 10 (P): C 176.362 176.362 176.257 0.105 RESID 10 (P): CA 62.879 62.879 63.190 -0.311 RESID 10 (P): CB 31.840 31.840 31.470 0.370 RESID 11 (T): N 110.399 110.399 119.395 -8.996 RESID 11 (T): HA 4.399 4.399 4.360 0.039 RESID 11 (T): C 175.097 175.097 176.598 -1.501 RESID 11 (T): CA 60.273 60.273 61.135 -0.862 RESID 11 (T): CB 71.369 71.369 70.118 1.251 RESID 11 (T): H 7.945 7.945 7.754 0.191 RESID 12 (L): N 122.488 122.488 122.270 0.218 RESID 12 (L): HA 3.922 3.922 3.936 -0.014 RESID 12 (L): C 178.399 178.399 178.074 0.325 RESID 12 (L): CA 58.947 58.947 58.971 -0.024 RESID 12 (L): CB 42.006 42.006 41.743 0.263 RESID 12 (L): H 8.802 8.802 8.545 0.257 RESID 13 (D): N 115.249 115.249 116.796 -1.547 RESID 13 (D): HA 4.406 4.406 4.437 -0.031 RESID 13 (D): C 178.443 178.443 178.705 -0.262 RESID 13 (D): CA 57.507 57.507 57.258 0.249 RESID 13 (D): CB 40.704 40.704 39.954 0.750 RESID 13 (D): H 8.316 8.316 8.443 -0.127 RESID 14 (S): N 115.362 115.362 117.183 -1.821 RESID 14 (S): HA 4.327 4.327 4.490 -0.163 RESID 14 (S): C 177.578 177.578 176.637 0.941 RESID 14 (S): CA 61.326 61.326 61.132 0.194 RESID 14 (S): CB 62.795 62.795 63.104 -0.309 RESID 14 (S): H 7.997 7.997 8.555 -0.558 RESID 15 (L): N 125.243 125.243 123.600 1.643 RESID 15 (L): HA 4.354 4.354 4.517 -0.163 RESID 15 (L): C 178.061 178.061 179.047 -0.986 RESID 15 (L): CA 57.951 57.951 56.914 1.037 RESID 15 (L): CB 42.171 42.171 40.220 1.951 RESID 15 (L): H 8.351 8.351 7.732 0.619 RESID 16 (R): N 119.501 119.501 120.169 -0.668 RESID 16 (R): HA 3.894 3.894 3.929 -0.035 RESID 16 (R): C 177.873 177.873 178.516 -0.643 RESID 16 (R): CA 61.062 61.062 59.484 1.578 RESID 16 (R): CB 30.629 30.629 30.042 0.587 RESID 16 (R): H 8.492 8.492 7.970 0.522 RESID 17 (V): N 116.369 116.369 115.435 0.934 RESID 17 (V): HA 3.625 3.625 3.785 -0.160 RESID 17 (V): C 177.909 177.909 177.642 0.267 RESID 17 (V): CA 66.311 66.311 65.867 0.444 RESID 17 (V): CB 32.004 32.004 30.843 1.161 RESID 17 (V): H 7.669 7.669 7.953 -0.284 RESID 18 (W): N 120.931 120.931 122.998 -2.067 RESID 18 (W): HA 4.105 4.105 4.328 -0.223 RESID 18 (W): C 179.322 179.322 177.491 1.831 RESID 18 (W): CA 62.090 62.090 60.214 1.876 RESID 18 (W): CB 29.281 29.281 28.674 0.607 RESID 18 (W): H 7.897 7.897 8.171 -0.274 RESID 19 (L): N 119.716 119.716 121.041 -1.325 RESID 19 (L): HA 3.792 3.792 2.363 1.429 RESID 19 (L): C 178.608 178.608 178.819 -0.211 RESID 19 (L): CA 58.306 58.306 57.820 0.486 RESID 19 (L): CB 43.542 43.542 41.405 2.137 RESID 19 (L): H 9.081 9.081 7.772 1.309 RESID 20 (V): N 120.030 120.030 119.232 0.798 RESID 20 (V): HA 3.255 3.255 3.516 -0.261 RESID 20 (V): C 177.019 177.019 177.312 -0.293 RESID 20 (V): CA 67.717 67.717 66.112 1.605 RESID 20 (V): CB 31.267 31.267 31.205 0.062 RESID 20 (V): H 8.352 8.352 7.653 0.699 RESID 21 (D): N 118.576 118.576 120.092 -1.516 RESID 21 (D): HA 4.194 4.194 4.286 -0.092 RESID 21 (D): C 179.001 179.001 177.909 1.092 RESID 21 (D): CA 57.423 57.423 57.245 0.178 RESID 21 (D): CB 40.153 40.153 40.079 0.074 RESID 21 (D): H 7.483 7.483 8.318 -0.835 RESID 22 (C): N 121.824 121.824 118.946 2.878 RESID 22 (C): HA 3.764 3.764 3.947 -0.183 RESID 22 (C): C 178.089 178.089 176.902 1.187 RESID 22 (C): CA 61.882 61.882 63.314 -1.432 RESID 22 (C): CB 26.883 26.883 26.815 0.068 RESID 22 (C): H 8.203 8.203 8.159 0.044 RESID 23 (V): N 120.075 120.075 120.557 -0.482 RESID 23 (V): HA 3.355 3.355 3.586 -0.231 RESID 23 (V): C 177.280 177.280 177.424 -0.144 RESID 23 (V): CA 67.315 67.315 67.161 0.154 RESID 23 (V): CB 31.574 31.574 31.394 0.180 RESID 23 (V): H 8.716 8.716 7.888 0.828 RESID 24 (A): N 121.336 121.336 122.198 -0.862 RESID 24 (A): HA 3.617 3.617 3.824 -0.207 RESID 24 (A): C 180.241 180.241 179.413 0.828 RESID 24 (A): CA 56.165 56.165 55.387 0.778 RESID 24 (A): CB 17.269 17.269 17.960 -0.691 RESID 24 (A): H 8.720 8.720 8.169 0.551 RESID 25 (G): N 127.230 127.230 106.471 20.759 RESID 25 (G): C 176.751 176.751 176.351 0.400 RESID 25 (G): CA 46.725 46.725 46.822 -0.097 RESID 25 (G): H 7.999 7.999 7.908 0.091 RESID 26 (H): N 118.391 118.391 119.569 -1.178 RESID 26 (H): HA 4.320 4.320 4.343 -0.023 RESID 26 (H): C 176.194 176.194 177.318 -1.124 RESID 26 (H): CA 59.195 59.195 58.633 0.562 RESID 26 (H): CB 29.148 29.148 29.718 -0.570 RESID 26 (H): H 7.777 7.777 7.706 0.071 RESID 27 (L): N 115.175 115.175 117.191 -2.016 RESID 27 (L): HA 4.050 4.050 4.210 -0.160 RESID 27 (L): C 176.896 176.896 178.377 -1.481 RESID 27 (L): CA 54.956 54.956 56.089 -1.133 RESID 27 (L): CB 42.363 42.363 42.730 -0.367 RESID 27 (L): H 7.955 7.955 8.314 -0.359 RESID 28 (G): N 109.489 109.489 106.147 3.342 RESID 28 (G): C 174.510 174.510 174.791 -0.281 RESID 28 (G): CA 46.760 46.760 45.360 1.400 RESID 28 (G): H 7.768 7.768 8.289 -0.521 RESID 29 (L): N 118.747 118.747 120.211 -1.464 RESID 29 (L): HA 4.595 4.595 4.302 0.293 RESID 29 (L): C 175.604 175.604 176.400 -0.796 RESID 29 (L): CA 52.510 52.510 54.617 -2.107 RESID 29 (L): CB 45.600 45.600 42.452 3.148 RESID 29 (L): H 7.883 7.883 7.483 0.400 RESID 30 (D): N 119.300 119.300 119.344 -0.044 RESID 30 (D): HA 4.483 4.483 4.704 -0.221 RESID 30 (D): C 178.020 178.020 176.913 1.107 RESID 30 (D): CA 53.754 53.754 53.890 -0.136 RESID 30 (D): CB 41.508 41.508 42.023 -0.515 RESID 30 (D): H 8.339 8.339 8.467 -0.128 RESID 31 (A): N 107.440 107.440 128.590 -21.150 RESID 31 (A): HA 3.628 3.628 3.946 -0.318 RESID 31 (A): C 178.446 178.446 178.902 -0.456 RESID 31 (A): CA 55.454 55.454 55.078 0.376 RESID 31 (A): CB 18.717 18.717 18.769 -0.052 RESID 31 (A): H 9.073 9.073 8.687 0.386 RESID 32 (A): N 117.027 117.027 119.891 -2.864 RESID 32 (A): HA 4.124 4.124 4.208 -0.084 RESID 32 (A): C 178.812 178.812 177.728 1.084 RESID 32 (A): CA 53.841 53.841 54.461 -0.620 RESID 32 (A): CB 18.597 18.597 18.422 0.175 RESID 32 (A): H 8.371 8.371 8.534 -0.163 RESID 33 (T): N 107.351 107.351 108.711 -1.360 RESID 33 (T): HA 4.314 4.314 4.624 -0.310 RESID 33 (T): C 174.256 174.256 174.315 -0.059 RESID 33 (T): CA 61.934 61.934 61.114 0.820 RESID 33 (T): CB 69.812 69.812 69.537 0.275 RESID 33 (T): H 7.870 7.870 7.488 0.382 RESID 34 (I): N 122.110 122.110 122.590 -0.480 RESID 34 (I): HA 3.641 3.641 4.054 -0.413 RESID 34 (I): C 174.236 174.236 175.798 -1.562 RESID 34 (I): CA 60.686 60.686 61.595 -0.909 RESID 34 (I): CB 36.987 36.987 38.269 -1.282 RESID 34 (I): H 7.006 7.006 7.737 -0.731 RESID 35 (A): N 107.070 107.070 116.495 -9.425 RESID 35 (A): HA 4.763 4.763 4.424 0.339 RESID 35 (A): C 179.475 179.475 179.359 0.116 RESID 35 (A): CA 50.806 50.806 52.742 -1.936 RESID 35 (A): CB 20.294 20.294 19.174 1.121 RESID 35 (A): H 8.445 8.445 8.241 0.204 RESID 36 (T): N 112.131 112.131 114.894 -2.763 RESID 36 (T): HA 4.124 4.124 3.868 0.256 RESID 36 (T): C 173.072 173.072 174.988 -1.916 RESID 36 (T): CA 64.129 64.129 65.916 -1.787 RESID 36 (T): CB 67.363 67.363 68.402 -1.039 RESID 36 (T): H 9.005 9.005 8.581 0.424 RESID 37 (D): N 116.976 116.976 119.126 -2.150 RESID 37 (D): HA 4.752 4.752 4.732 0.020 RESID 37 (D): C 175.440 175.440 176.337 -0.897 RESID 37 (D): CA 52.265 52.265 54.702 -2.437 RESID 37 (D): CB 40.676 40.676 40.906 -0.230 RESID 37 (D): H 8.599 8.599 8.508 0.091 RESID 38 (L): N 120.576 120.576 120.784 -0.208 RESID 38 (L): HA 4.966 4.966 4.731 0.235 RESID 38 (L): C 174.342 174.342 175.097 -0.755 RESID 38 (L): CA 51.765 51.765 52.068 -0.303 RESID 38 (L): CB 43.470 43.470 43.135 0.335 RESID 38 (L): H 6.888 6.888 7.896 -1.008 RESID 39 (P): HA 4.326 4.326 4.556 -0.230 RESID 39 (P): C 179.463 179.463 177.411 2.052 RESID 39 (P): CA 62.686 62.686 62.048 0.638 RESID 39 (P): CB 32.013 32.013 32.733 -0.721 RESID 40 (L): N 124.956 124.956 114.599 10.357 RESID 40 (L): HA 4.293 4.293 3.634 0.659 RESID 40 (L): C 179.437 179.437 178.787 0.650 RESID 40 (L): CA 57.933 57.933 57.414 0.519 RESID 40 (L): CB 42.555 42.555 40.755 1.800 RESID 40 (L): H 9.138 9.138 7.794 1.344 RESID 41 (T): N 110.392 110.392 116.811 -6.419 RESID 41 (T): HA 4.291 4.291 3.906 0.385 RESID 41 (T): C 178.361 178.361 176.436 1.925 RESID 41 (T): CA 64.361 64.361 66.388 -2.026 RESID 41 (T): CB 68.141 68.141 68.401 -0.260 RESID 41 (T): H 8.111 8.111 8.335 -0.224 RESID 42 (S): N 119.740 119.740 118.495 1.245 RESID 42 (S): HA 4.271 4.271 4.022 0.249 RESID 42 (S): C 174.329 174.329 176.358 -2.029 RESID 42 (S): CA 61.374 61.374 60.947 0.427 RESID 42 (S): CB 62.709 62.709 62.786 -0.077 RESID 42 (S): H 8.185 8.185 7.585 0.600 RESID 43 (Y): N 118.040 118.040 120.113 -2.073 RESID 43 (Y): HA 4.684 4.684 4.335 0.349 RESID 43 (Y): C 175.130 175.130 176.680 -1.550 RESID 43 (Y): CA 57.491 57.491 56.746 0.745 RESID 43 (Y): CB 39.154 39.154 37.635 1.519 RESID 43 (Y): H 7.306 7.306 7.172 0.134 RESID 44 (G): N 128.440 128.440 107.906 20.534 RESID 44 (G): C 174.473 174.473 174.386 0.087 RESID 44 (G): CA 44.749 44.749 45.697 -0.948 RESID 44 (G): H 7.581 7.581 8.289 -0.708 RESID 45 (L): N 119.632 119.632 117.139 2.493 RESID 45 (L): HA 4.062 4.062 4.328 -0.266 RESID 45 (L): C 174.242 174.242 176.441 -2.199 RESID 45 (L): CA 56.991 56.991 54.769 2.222 RESID 45 (L): CB 42.355 42.355 42.501 -0.145 RESID 45 (L): H 7.186 7.186 7.349 -0.163 RESID 46 (D): N 125.972 125.972 122.680 3.292 RESID 46 (D): HA 4.948 4.948 4.686 0.262 RESID 46 (D): C 176.681 176.681 177.350 -0.669 RESID 46 (D): CA 52.602 52.602 53.769 -1.167 RESID 46 (D): CB 42.627 42.627 41.834 0.793 RESID 46 (D): H 7.639 7.639 8.153 -0.514 RESID 47 (S): N 114.070 114.070 115.051 -0.981 RESID 47 (S): HA 4.258 4.258 4.484 -0.226 RESID 47 (S): C 175.752 175.752 176.385 -0.633 RESID 47 (S): CA 62.092 62.092 61.292 0.800 RESID 47 (S): CB 62.795 62.795 63.085 -0.290 RESID 47 (S): H 8.689 8.689 8.576 0.113 RESID 48 (V): N 122.568 122.568 120.631 1.937 RESID 48 (V): HA 3.718 3.718 3.859 -0.141 RESID 48 (V): C 179.567 179.567 177.931 1.636 RESID 48 (V): CA 66.184 66.184 65.133 1.051 RESID 48 (V): CB 31.441 31.441 31.115 0.326 RESID 48 (V): H 7.601 7.601 8.351 -0.750 RESID 49 (Y): N 120.689 120.689 120.217 0.472 RESID 49 (Y): HA 4.449 4.449 4.104 0.345 RESID 49 (Y): C 178.575 178.575 177.313 1.262 RESID 49 (Y): CA 60.553 60.553 62.273 -1.720 RESID 49 (Y): CB 38.878 38.878 37.578 1.300 RESID 49 (Y): H 8.656 8.656 7.490 1.166 RESID 50 (A): N 120.368 120.368 121.845 -1.477 RESID 50 (A): HA 3.755 3.755 3.903 -0.148 RESID 50 (A): C 178.950 178.950 179.623 -0.673 RESID 50 (A): CA 55.923 55.923 54.900 1.023 RESID 50 (A): CB 18.301 18.301 17.633 0.669 RESID 50 (A): H 8.610 8.610 7.905 0.705 RESID 51 (L): N 117.217 117.217 119.449 -2.232 RESID 51 (L): HA 4.087 4.087 3.842 0.245 RESID 51 (L): C 179.836 179.836 178.810 1.026 RESID 51 (L): CA 57.982 57.982 58.126 -0.144 RESID 51 (L): CB 41.649 41.649 41.896 -0.247 RESID 51 (L): H 7.777 7.777 7.565 0.212 RESID 52 (S): N 116.010 116.010 114.412 1.598 RESID 52 (S): HA 4.322 4.322 4.097 0.225 RESID 52 (S): C 177.047 177.047 176.869 0.178 RESID 52 (S): CA 61.819 61.819 61.687 0.132 RESID 52 (S): CB 62.775 62.775 63.088 -0.313 RESID 52 (S): H 7.698 7.698 7.383 0.315 RESID 53 (I): N 122.233 122.233 121.672 0.561 RESID 53 (I): HA 3.568 3.568 3.603 -0.035 RESID 53 (I): C 177.401 177.401 177.497 -0.096 RESID 53 (I): CA 64.772 64.772 63.227 1.545 RESID 53 (I): CB 37.757 37.757 36.250 1.507 RESID 53 (I): H 8.123 8.123 8.531 -0.408 RESID 54 (A): N 121.615 121.615 121.706 -0.091 RESID 54 (A): HA 3.903 3.903 3.862 0.041 RESID 54 (A): C 178.862 178.862 179.417 -0.555 RESID 54 (A): CA 55.935 55.935 55.209 0.726 RESID 54 (A): CB 17.757 17.757 17.765 -0.007 RESID 54 (A): H 8.237 8.237 8.481 -0.244 RESID 55 (A): N 118.798 118.798 121.575 -2.777 RESID 55 (A): HA 4.294 4.294 3.912 0.382 RESID 55 (A): C 180.737 180.737 179.476 1.261 RESID 55 (A): CA 54.997 54.997 54.923 0.074 RESID 55 (A): CB 18.034 18.034 18.412 -0.378 RESID 55 (A): H 7.852 7.852 7.530 0.322 RESID 56 (E): N 119.441 119.441 119.188 0.253 RESID 56 (E): HA 4.307 4.307 3.940 0.367 RESID 56 (E): C 180.105 180.105 179.177 0.928 RESID 56 (E): CA 59.537 59.537 58.730 0.807 RESID 56 (E): CB 29.437 29.437 29.206 0.231 RESID 56 (E): H 7.884 7.884 7.740 0.144 RESID 57 (L): N 121.936 121.936 120.339 1.597 RESID 57 (L): HA 3.921 3.921 4.163 -0.242 RESID 57 (L): C 178.628 178.628 179.924 -1.296 RESID 57 (L): CA 58.266 58.266 57.852 0.414 RESID 57 (L): CB 42.326 42.326 42.062 0.264 RESID 57 (L): H 8.620 8.620 8.317 0.303 RESID 58 (E): N 119.453 119.453 118.437 1.016 RESID 58 (E): HA 4.021 4.021 3.979 0.042 RESID 58 (E): C 179.471 179.471 178.936 0.535 RESID 58 (E): CA 59.998 59.998 59.024 0.974 RESID 58 (E): CB 29.703 29.703 28.871 0.832 RESID 58 (E): H 8.481 8.481 8.180 0.301 RESID 59 (D): N 117.533 117.533 119.049 -1.516 RESID 59 (D): HA 4.475 4.475 4.439 0.036 RESID 59 (D): C 177.832 177.832 177.522 0.310 RESID 59 (D): CA 56.730 56.730 56.215 0.515 RESID 59 (D): CB 41.579 41.579 40.895 0.684 RESID 59 (D): H 7.768 7.768 8.356 -0.588 RESID 60 (H): N 116.220 116.220 117.100 -0.880 RESID 60 (H): HA 4.407 4.407 4.413 -0.006 RESID 60 (H): C 175.797 175.797 176.337 -0.540 RESID 60 (H): CA 58.155 58.155 57.821 0.334 RESID 60 (H): CB 29.910 29.910 30.224 -0.314 RESID 60 (H): H 8.276 8.276 7.732 0.544 RESID 61 (L): N 115.186 115.186 119.128 -3.942 RESID 61 (L): HA 4.182 4.182 4.330 -0.148 RESID 61 (L): C 175.794 175.794 176.022 -0.228 RESID 61 (L): CA 54.363 54.363 54.306 0.057 RESID 61 (L): CB 43.226 43.226 40.544 2.682 RESID 61 (L): H 8.210 8.210 7.415 0.795 RESID 62 (D): N 119.028 119.028 118.476 0.552 RESID 62 (D): HA 4.429 4.429 4.262 0.167 RESID 62 (D): C 174.610 174.610 175.059 -0.449 RESID 62 (D): CA 54.914 54.914 55.646 -0.732 RESID 62 (D): CB 39.379 39.379 39.300 0.079 RESID 62 (D): H 8.019 8.019 7.901 0.118 RESID 63 (V): N 110.967 110.967 113.426 -2.459 RESID 63 (V): HA 4.526 4.526 4.572 -0.046 RESID 63 (V): C 174.227 174.227 173.498 0.729 RESID 63 (V): CA 59.196 59.196 59.710 -0.514 RESID 63 (V): CB 35.518 35.518 35.492 0.026 RESID 63 (V): H 7.394 7.394 7.471 -0.077 RESID 64 (S): N 116.252 116.252 116.451 -0.199 RESID 64 (S): HA 4.648 4.648 4.955 -0.307 RESID 64 (S): C 174.091 174.091 173.885 0.206 RESID 64 (S): CA 57.416 57.416 57.114 0.302 RESID 64 (S): CB 63.835 63.835 64.795 -0.960 RESID 64 (S): H 8.214 8.214 8.168 0.046 RESID 65 (L): N 125.917 125.917 124.335 1.582 RESID 65 (L): HA 4.548 4.548 4.904 -0.356 RESID 65 (L): C 175.819 175.819 176.428 -0.609 RESID 65 (L): CA 53.530 53.530 53.881 -0.351 RESID 65 (L): CB 44.310 44.310 43.371 0.939 RESID 65 (L): H 9.101 9.101 8.211 0.890 RESID 66 (D): N 124.439 124.439 119.354 5.085 RESID 66 (D): HA 4.812 4.812 5.034 -0.222 RESID 66 (D): C 175.761 175.761 175.207 0.554 RESID 66 (D): CA 51.788 51.788 52.422 -0.634 RESID 66 (D): CB 42.170 42.170 42.527 -0.357 RESID 66 (D): H 8.514 8.514 8.292 0.222 RESID 67 (P): HA 4.215 4.215 4.285 -0.070 RESID 67 (P): C 177.725 177.725 178.188 -0.463 RESID 67 (P): CA 64.891 64.891 65.763 -0.872 RESID 67 (P): CB 32.124 32.124 31.849 0.275 RESID 68 (T): N 110.689 110.689 110.215 0.474 RESID 68 (T): HA 4.340 4.340 4.218 0.122 RESID 68 (T): C 175.675 175.675 175.934 -0.259 RESID 68 (T): CA 64.362 64.362 64.968 -0.606 RESID 68 (T): CB 69.016 69.016 68.236 0.780 RESID 68 (T): H 8.459 8.459 8.460 -0.001 RESID 69 (L): N 122.728 122.728 121.386 1.342 RESID 69 (L): HA 4.211 4.211 4.042 0.169 RESID 69 (L): C 178.891 178.891 178.032 0.859 RESID 69 (L): CA 58.293 58.293 57.007 1.286 RESID 69 (L): CB 42.727 42.727 41.906 0.821 RESID 69 (L): H 7.808 7.808 7.392 0.416 RESID 70 (I): N 115.781 115.781 118.446 -2.665 RESID 70 (I): HA 3.728 3.728 3.527 0.201 RESID 70 (I): C 175.998 175.998 177.197 -1.199 RESID 70 (I): CA 63.215 63.215 65.546 -2.331 RESID 70 (I): CB 37.580 37.580 37.814 -0.234 RESID 70 (I): H 7.651 7.651 7.801 -0.150 RESID 71 (W): N 118.548 118.548 114.175 4.373 RESID 71 (W): HA 4.501 4.501 4.464 0.037 RESID 71 (W): C 177.869 177.869 177.070 0.799 RESID 71 (W): CA 57.874 57.874 57.360 0.514 RESID 71 (W): CB 29.419 29.419 29.443 -0.024 RESID 71 (W): H 7.207 7.207 7.405 -0.198 RESID 72 (D): N 116.858 116.858 119.081 -2.223 RESID 72 (D): HA 4.465 4.465 4.661 -0.196 RESID 72 (D): C 176.148 176.148 177.068 -0.920 RESID 72 (D): CA 55.103 55.103 55.569 -0.466 RESID 72 (D): CB 40.701 40.701 41.592 -0.891 RESID 72 (D): H 8.070 8.070 7.802 0.268 RESID 73 (H): N 116.676 116.676 118.186 -1.510 RESID 73 (H): HA 4.967 4.967 5.017 -0.050 RESID 73 (H): C 171.662 171.662 173.766 -2.104 RESID 73 (H): CA 53.085 53.085 52.151 0.934 RESID 73 (H): CB 28.462 28.462 28.266 0.196 RESID 73 (H): H 7.550 7.550 7.806 -0.256 RESID 74 (P): HA 4.744 4.744 4.390 0.354 RESID 74 (P): C 176.973 176.973 176.892 0.081 RESID 74 (P): CA 65.121 65.121 63.783 1.338 RESID 74 (P): CB 31.743 31.743 32.634 -0.891 RESID 75 (T): N 109.710 109.710 109.107 0.603 RESID 75 (T): HA 4.799 4.799 4.630 0.169 RESID 75 (T): C 174.104 174.104 174.681 -0.577 RESID 75 (T): CA 58.430 58.430 59.365 -0.935 RESID 75 (T): CB 71.148 71.148 72.026 -0.878 RESID 75 (T): H 7.495 7.495 7.360 0.135 RESID 76 (I): N 123.173 123.173 121.673 1.500 RESID 76 (I): HA 3.722 3.722 3.741 -0.019 RESID 76 (I): C 179.258 179.258 177.476 1.782 RESID 76 (I): CA 65.894 65.894 65.535 0.359 RESID 76 (I): CB 37.014 37.014 37.764 -0.750 RESID 76 (I): H 9.386 9.386 8.286 1.100 RESID 77 (D): N 123.849 123.849 120.207 3.642 RESID 77 (D): HA 4.338 4.338 4.231 0.107 RESID 77 (D): C 178.211 178.211 177.594 0.617 RESID 77 (D): CA 58.388 58.388 57.538 0.850 RESID 77 (D): CB 40.090 40.090 40.380 -0.290 RESID 77 (D): H 9.561 9.561 8.263 1.298 RESID 78 (A): N 123.718 123.718 121.990 1.728 RESID 78 (A): HA 4.183 4.183 4.047 0.136 RESID 78 (A): C 180.705 180.705 179.764 0.941 RESID 78 (A): CA 54.837 54.837 54.795 0.042 RESID 78 (A): CB 18.918 18.918 18.451 0.466 RESID 78 (A): H 8.441 8.441 7.413 1.028 RESID 79 (L): N 121.699 121.699 120.070 1.629 RESID 79 (L): HA 3.955 3.955 4.080 -0.125 RESID 79 (L): C 178.243 178.243 178.883 -0.640 RESID 79 (L): CA 58.153 58.153 57.498 0.655 RESID 79 (L): CB 41.845 41.845 40.723 1.122 RESID 79 (L): H 8.961 8.961 7.923 1.038 RESID 80 (S): N 113.533 113.533 114.277 -0.744 RESID 80 (S): HA 4.477 4.477 4.206 0.271 RESID 80 (S): C 175.479 175.479 176.794 -1.315 RESID 80 (S): CA 58.342 58.342 62.213 -3.871 RESID 80 (S): CB 62.825 62.825 63.040 -0.215 RESID 80 (S): H 8.573 8.573 9.005 -0.432 RESID 81 (T): N 117.244 117.244 118.288 -1.044 RESID 81 (T): HA 4.202 4.202 3.947 0.255 RESID 81 (T): C 176.420 176.420 176.501 -0.081 RESID 81 (T): CA 68.943 68.943 66.612 2.331 RESID 81 (T): CB 66.779 66.779 68.584 -1.805 RESID 81 (T): H 7.717 7.717 7.918 -0.201 RESID 82 (A): N 123.805 123.805 124.047 -0.242 RESID 82 (A): HA 4.046 4.046 4.147 -0.101 RESID 82 (A): C 180.264 180.264 179.534 0.730 RESID 82 (A): CA 54.738 54.738 54.942 -0.204 RESID 82 (A): CB 17.419 17.419 18.083 -0.664 RESID 82 (A): H 7.807 7.807 7.763 0.043 RESID 83 (L): N 118.447 118.447 120.370 -1.923 RESID 83 (L): HA 3.924 3.924 4.024 -0.100 RESID 83 (L): C 178.602 178.602 178.781 -0.179 RESID 83 (L): CA 57.688 57.688 57.587 0.101 RESID 83 (L): CB 42.501 42.501 42.237 0.264 RESID 83 (L): H 8.296 8.296 7.963 0.333 RESID 84 (V): N 117.009 117.009 118.044 -1.035 RESID 84 (V): HA 3.605 3.605 3.612 -0.007 RESID 84 (V): C 177.903 177.903 178.151 -0.248 RESID 84 (V): CA 66.418 66.418 65.382 1.036 RESID 84 (V): CB 31.357 31.357 31.813 -0.456 RESID 84 (V): H 7.891 7.891 8.402 -0.511 RESID 85 (A): N 120.913 120.913 121.553 -0.640 RESID 85 (A): HA 4.170 4.170 4.064 0.106 RESID 85 (A): C 179.937 179.937 179.376 0.561 RESID 85 (A): CA 54.618 54.618 55.215 -0.597 RESID 85 (A): CB 18.111 18.111 18.009 0.102 RESID 85 (A): H 7.479 7.479 7.854 -0.374 RESID 86 (E): N 116.850 116.850 118.646 -1.796 RESID 86 (E): HA 4.182 4.182 4.069 0.113 RESID 86 (E): C 178.085 178.085 177.662 0.423 RESID 86 (E): CA 57.388 57.388 58.427 -1.039 RESID 86 (E): CB 29.520 29.520 28.941 0.579 RESID 86 (E): H 7.705 7.705 7.985 -0.280 RESID 87 (L): N 119.107 119.107 118.734 0.373 RESID 87 (L): HA 4.188 4.188 4.234 -0.046 RESID 87 (L): C 177.554 177.554 177.433 0.121 RESID 87 (L): CA 56.027 56.027 55.990 0.037 RESID 87 (L): CB 42.003 42.003 42.437 -0.434 RESID 87 (L): H 7.832 7.832 7.599 0.233 RESID 88 (R): N 119.046 119.046 120.318 -1.272 RESID 88 (R): HA 4.336 4.336 4.278 0.058 RESID 88 (R): C 176.360 176.360 176.381 -0.021 RESID 88 (R): CA 56.529 56.529 57.014 -0.485 RESID 88 (R): CB 30.599 30.599 30.800 -0.201 RESID 88 (R): H 7.922 7.922 7.964 -0.042 RESID 89 (S): N 116.398 116.398 114.487 1.911 RESID 89 (S): HA 4.441 4.441 4.475 -0.034 RESID 89 (S): C 173.377 173.377 173.867 -0.490 RESID 89 (S): CA 58.396 58.396 58.147 0.249 RESID 89 (S): CB 64.055 64.055 64.257 -0.202 RESID 89 (S): H 8.051 8.051 8.372 -0.321 N HA C CA CB H RESID 4 (S): 0.106 -0.173 1.181 0.757 0.411 -0.320 RESID 5 (D): 1.026 -0.199 1.015 -0.408 -0.510 0.395 RESID 6 (L): -0.321 0.266 2.347 -0.378 0.261 -0.187 RESID 7 (S): -1.257 -0.131 0.523 1.354 -0.212 0.602 RESID 8 (T): -4.337 0.202 0.434 -0.157 2.305 -0.565 RESID 9 (A): 3.351 0.242 0.502 -0.414 -0.190 0.985 RESID 10 (P): ----- 0.137 0.105 -0.311 0.370 ----- RESID 11 (T): -8.996 0.039 -1.501 -0.862 1.251 0.191 RESID 12 (L): 0.218 -0.014 0.325 -0.024 0.263 0.257 RESID 13 (D): -1.547 -0.031 -0.262 0.249 0.750 -0.127 RESID 14 (S): -1.821 -0.163 0.941 0.194 -0.309 -0.558 RESID 15 (L): 1.643 -0.163 -0.986 1.037 1.951 0.619 RESID 16 (R): -0.668 -0.035 -0.643 1.578 0.587 0.522 RESID 17 (V): 0.934 -0.160 0.267 0.444 1.161 -0.284 RESID 18 (W): -2.067 -0.223 1.831 1.876 0.607 -0.274 RESID 19 (L): -1.325 1.429 -0.211 0.486 2.137 1.309 RESID 20 (V): 0.798 -0.261 -0.293 1.605 0.062 0.699 RESID 21 (D): -1.516 -0.092 1.092 0.178 0.074 -0.835 RESID 22 (C): 2.878 -0.183 1.187 -1.432 0.068 0.044 RESID 23 (V): -0.482 -0.231 -0.144 0.154 0.180 0.828 RESID 24 (A): -0.862 -0.207 0.828 0.778 -0.691 0.551 RESID 25 (G): 20.759 ----- 0.400 -0.097 ----- 0.091 RESID 26 (H): -1.178 -0.023 -1.124 0.562 -0.570 0.071 RESID 27 (L): -2.016 -0.160 -1.481 -1.133 -0.367 -0.359 RESID 28 (G): 3.342 ----- -0.281 1.400 ----- -0.521 RESID 29 (L): -1.464 0.293 -0.796 -2.107 3.148 0.400 RESID 30 (D): -0.044 -0.221 1.107 -0.136 -0.515 -0.128 RESID 31 (A): -21.150 -0.318 -0.456 0.376 -0.052 0.386 RESID 32 (A): -2.864 -0.084 1.084 -0.620 0.175 -0.163 RESID 33 (T): -1.360 -0.310 -0.059 0.820 0.275 0.382 RESID 34 (I): -0.480 -0.413 -1.562 -0.909 -1.282 -0.731 RESID 35 (A): -9.425 0.339 0.116 -1.936 1.121 0.204 RESID 36 (T): -2.763 0.256 -1.916 -1.787 -1.039 0.424 RESID 37 (D): -2.150 0.020 -0.897 -2.437 -0.230 0.091 RESID 38 (L): -0.208 0.235 -0.755 -0.303 0.335 -1.008 RESID 39 (P): ----- -0.230 2.052 0.638 -0.721 ----- RESID 40 (L): 10.357 0.659 0.650 0.519 1.800 1.344 RESID 41 (T): -6.419 0.385 1.925 -2.026 -0.260 -0.224 RESID 42 (S): 1.245 0.249 -2.029 0.427 -0.077 0.600 RESID 43 (Y): -2.073 0.349 -1.550 0.745 1.519 0.134 RESID 44 (G): 20.534 ----- 0.087 -0.948 ----- -0.708 RESID 45 (L): 2.493 -0.266 -2.199 2.222 -0.145 -0.163 RESID 46 (D): 3.292 0.262 -0.669 -1.167 0.793 -0.514 RESID 47 (S): -0.981 -0.226 -0.633 0.800 -0.290 0.113 RESID 48 (V): 1.937 -0.141 1.636 1.051 0.326 -0.750 RESID 49 (Y): 0.472 0.345 1.262 -1.720 1.300 1.166 RESID 50 (A): -1.477 -0.148 -0.673 1.023 0.669 0.705 RESID 51 (L): -2.232 0.245 1.026 -0.144 -0.247 0.212 RESID 52 (S): 1.598 0.225 0.178 0.132 -0.313 0.315 RESID 53 (I): 0.561 -0.035 -0.096 1.545 1.507 -0.408 RESID 54 (A): -0.091 0.041 -0.555 0.726 -0.007 -0.244 RESID 55 (A): -2.777 0.382 1.261 0.074 -0.378 0.322 RESID 56 (E): 0.253 0.367 0.928 0.807 0.231 0.144 RESID 57 (L): 1.597 -0.242 -1.296 0.414 0.264 0.303 RESID 58 (E): 1.016 0.042 0.535 0.974 0.832 0.301 RESID 59 (D): -1.516 0.036 0.310 0.515 0.684 -0.588 RESID 60 (H): -0.880 -0.006 -0.540 0.334 -0.314 0.544 RESID 61 (L): -3.942 -0.148 -0.228 0.057 2.682 0.795 RESID 62 (D): 0.552 0.167 -0.449 -0.732 0.079 0.118 RESID 63 (V): -2.459 -0.046 0.729 -0.514 0.026 -0.077 RESID 64 (S): -0.199 -0.307 0.206 0.302 -0.960 0.046 RESID 65 (L): 1.582 -0.356 -0.609 -0.351 0.939 0.890 RESID 66 (D): 5.085 -0.222 0.554 -0.634 -0.357 0.222 RESID 67 (P): ----- -0.070 -0.463 -0.872 0.275 ----- RESID 68 (T): 0.474 0.122 -0.259 -0.606 0.780 -0.001 RESID 69 (L): 1.342 0.169 0.859 1.286 0.821 0.416 RESID 70 (I): -2.665 0.201 -1.199 -2.331 -0.234 -0.150 RESID 71 (W): 4.373 0.037 0.799 0.514 -0.024 -0.198 RESID 72 (D): -2.223 -0.196 -0.920 -0.466 -0.891 0.268 RESID 73 (H): -1.510 -0.050 -2.104 0.934 0.196 -0.256 RESID 74 (P): ----- 0.354 0.081 1.338 -0.891 ----- RESID 75 (T): 0.603 0.169 -0.577 -0.935 -0.878 0.135 RESID 76 (I): 1.500 -0.019 1.782 0.359 -0.750 1.100 RESID 77 (D): 3.642 0.107 0.617 0.850 -0.290 1.298 RESID 78 (A): 1.728 0.136 0.941 0.042 0.466 1.028 RESID 79 (L): 1.629 -0.125 -0.640 0.655 1.122 1.038 RESID 80 (S): -0.744 0.271 -1.315 -3.871 -0.215 -0.432 RESID 81 (T): -1.044 0.255 -0.081 2.331 -1.805 -0.201 RESID 82 (A): -0.242 -0.101 0.730 -0.204 -0.664 0.043 RESID 83 (L): -1.923 -0.100 -0.179 0.101 0.264 0.333 RESID 84 (V): -1.035 -0.007 -0.248 1.036 -0.456 -0.511 RESID 85 (A): -0.640 0.106 0.561 -0.597 0.102 -0.374 RESID 86 (E): -1.796 0.113 0.423 -1.039 0.579 -0.280 RESID 87 (L): 0.373 -0.046 0.121 0.037 -0.434 0.233 RESID 88 (R): -1.272 0.058 -0.021 -0.485 -0.201 -0.042 RESID 89 (S): 1.911 -0.034 -0.490 0.249 -0.202 -0.321 DATA CS_STAT_INFO N RMS: 4.808 ppm Count: 82 Average Difference: 0.064 +/- 4.837 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 90 Average Difference: -0.050 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.989 ppm Count: 87 Average Difference: -0.034 +/- 0.994 ppm DATA CS_STAT_INFO CA RMS: 1.084 ppm Count: 87 Average Difference: -0.011 +/- 1.090 ppm DATA CS_STAT_INFO CB RMS: 0.896 ppm Count: 84 Average Difference: -0.203 +/- 0.878 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 82 Average Difference: -0.131 +/- 0.533 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.433 4.433 4.195 0.238 RESID 3 (M): C 176.329 176.329 174.713 1.616 RESID 3 (M): CA 55.845 55.845 55.628 0.217 RESID 3 (M): CB 32.364 32.364 32.713 -0.349 RESID 4 (S): N 116.189 116.189 120.222 -4.033 RESID 4 (S): HA 4.405 4.405 4.254 0.151 RESID 4 (S): C 174.319 174.319 173.878 0.441 RESID 4 (S): CA 58.848 58.848 59.215 -0.367 RESID 4 (S): CB 63.741 63.741 63.745 -0.004 RESID 4 (S): H 8.371 8.371 8.651 -0.280 RESID 5 (D): N 121.631 121.631 123.707 -2.076 RESID 5 (D): HA 4.631 4.631 4.753 -0.122 RESID 5 (D): C 176.127 176.127 176.385 -0.258 RESID 5 (D): CA 54.410 54.410 53.743 0.667 RESID 5 (D): CB 41.073 41.073 41.069 0.004 RESID 5 (D): H 8.350 8.350 8.396 -0.046 RESID 6 (L): N 122.230 122.230 121.544 0.686 RESID 6 (L): HA 4.325 4.325 4.276 0.049 RESID 6 (L): C 177.530 177.530 177.601 -0.071 RESID 6 (L): CA 55.216 55.216 55.398 -0.182 RESID 6 (L): CB 41.936 41.936 42.456 -0.520 RESID 6 (L): H 8.136 8.136 8.039 0.097 RESID 7 (S): N 117.472 117.472 114.420 3.052 RESID 7 (S): HA 4.394 4.394 4.491 -0.097 RESID 7 (S): C 174.615 174.615 174.417 0.198 RESID 7 (S): CA 58.950 58.950 58.137 0.813 RESID 7 (S): CB 63.710 63.710 62.378 1.332 RESID 7 (S): H 8.407 8.407 8.372 0.035 RESID 8 (T): N 113.875 113.875 109.970 3.905 RESID 8 (T): HA 4.566 4.566 3.933 0.633 RESID 8 (T): C 173.995 173.995 173.205 0.790 RESID 8 (T): CA 61.772 61.772 63.812 -2.040 RESID 8 (T): CB 69.595 69.595 67.659 1.936 RESID 8 (T): H 7.920 7.920 7.931 -0.011 RESID 9 (A): N 126.484 126.484 122.615 3.869 RESID 9 (A): HA 4.537 4.537 4.659 -0.122 RESID 9 (A): C 174.855 174.855 175.392 -0.537 RESID 9 (A): CA 50.848 50.848 50.546 0.302 RESID 9 (A): CB 18.062 18.062 19.383 -1.321 RESID 9 (A): H 8.177 8.177 7.668 0.509 RESID 10 (P): HA 4.538 4.538 4.267 0.271 RESID 10 (P): C 176.362 176.362 176.299 0.063 RESID 10 (P): CA 62.879 62.879 63.023 -0.144 RESID 10 (P): CB 31.840 31.840 32.170 -0.331 RESID 11 (T): N 110.399 110.399 114.047 -3.648 RESID 11 (T): HA 4.399 4.399 4.583 -0.184 RESID 11 (T): C 175.097 175.097 175.719 -0.622 RESID 11 (T): CA 60.273 60.273 60.669 -0.396 RESID 11 (T): CB 71.369 71.369 71.953 -0.584 RESID 11 (T): H 7.945 7.945 8.435 -0.490 RESID 12 (L): N 122.488 122.488 124.616 -2.128 RESID 12 (L): HA 3.922 3.922 3.919 0.003 RESID 12 (L): C 178.399 178.399 178.045 0.354 RESID 12 (L): CA 58.947 58.947 59.623 -0.676 RESID 12 (L): CB 42.006 42.006 41.410 0.596 RESID 12 (L): H 8.802 8.802 8.876 -0.074 RESID 13 (D): N 115.249 115.249 117.025 -1.776 RESID 13 (D): HA 4.406 4.406 4.406 0.000 RESID 13 (D): C 178.443 178.443 178.904 -0.461 RESID 13 (D): CA 57.507 57.507 57.836 -0.329 RESID 13 (D): CB 40.704 40.704 39.993 0.711 RESID 13 (D): H 8.316 8.316 8.809 -0.493 RESID 14 (S): N 115.362 115.362 115.439 -0.077 RESID 14 (S): HA 4.327 4.327 4.169 0.158 RESID 14 (S): C 177.578 177.578 176.347 1.231 RESID 14 (S): CA 61.326 61.326 61.180 0.146 RESID 14 (S): CB 62.795 62.795 63.097 -0.302 RESID 14 (S): H 7.997 7.997 7.457 0.540 RESID 15 (L): N 125.243 125.243 123.849 1.394 RESID 15 (L): HA 4.354 4.354 4.365 -0.011 RESID 15 (L): C 178.061 178.061 178.760 -0.699 RESID 15 (L): CA 57.951 57.951 57.526 0.425 RESID 15 (L): CB 42.171 42.171 40.962 1.209 RESID 15 (L): H 8.351 8.351 8.216 0.135 RESID 16 (R): N 119.501 119.501 119.894 -0.393 RESID 16 (R): HA 3.894 3.894 3.912 -0.018 RESID 16 (R): C 177.873 177.873 178.498 -0.625 RESID 16 (R): CA 61.062 61.062 59.428 1.634 RESID 16 (R): CB 30.629 30.629 29.939 0.690 RESID 16 (R): H 8.492 8.492 8.207 0.285 RESID 17 (V): N 116.369 116.369 115.577 0.792 RESID 17 (V): HA 3.625 3.625 3.848 -0.223 RESID 17 (V): C 177.909 177.909 177.563 0.346 RESID 17 (V): CA 66.311 66.311 65.842 0.469 RESID 17 (V): CB 32.004 32.004 30.849 1.155 RESID 17 (V): H 7.669 7.669 7.911 -0.242 RESID 18 (W): N 120.931 120.931 123.000 -2.069 RESID 18 (W): HA 4.105 4.105 4.259 -0.154 RESID 18 (W): C 179.322 179.322 177.352 1.970 RESID 18 (W): CA 62.090 62.090 60.281 1.810 RESID 18 (W): CB 29.281 29.281 28.525 0.756 RESID 18 (W): H 7.897 7.897 8.247 -0.350 RESID 19 (L): N 119.716 119.716 121.101 -1.385 RESID 19 (L): HA 3.792 3.792 2.314 1.478 RESID 19 (L): C 178.608 178.608 178.899 -0.291 RESID 19 (L): CA 58.306 58.306 57.567 0.739 RESID 19 (L): CB 43.542 43.542 41.364 2.178 RESID 19 (L): H 9.081 9.081 7.487 1.594 RESID 20 (V): N 120.030 120.030 118.974 1.056 RESID 20 (V): HA 3.255 3.255 3.418 -0.163 RESID 20 (V): C 177.019 177.019 177.008 0.011 RESID 20 (V): CA 67.717 67.717 66.498 1.219 RESID 20 (V): CB 31.267 31.267 31.734 -0.467 RESID 20 (V): H 8.352 8.352 7.513 0.839 RESID 21 (D): N 118.576 118.576 119.922 -1.346 RESID 21 (D): HA 4.194 4.194 4.231 -0.037 RESID 21 (D): C 179.001 179.001 178.271 0.730 RESID 21 (D): CA 57.423 57.423 57.638 -0.215 RESID 21 (D): CB 40.153 40.153 39.873 0.280 RESID 21 (D): H 7.483 7.483 8.300 -0.817 RESID 22 (C): N 121.824 121.824 119.283 2.541 RESID 22 (C): HA 3.764 3.764 3.743 0.021 RESID 22 (C): C 178.089 178.089 176.209 1.880 RESID 22 (C): CA 61.882 61.882 63.515 -1.633 RESID 22 (C): CB 26.883 26.883 26.948 -0.065 RESID 22 (C): H 8.203 8.203 7.982 0.221 RESID 23 (V): N 120.075 120.075 120.233 -0.158 RESID 23 (V): HA 3.355 3.355 3.503 -0.148 RESID 23 (V): C 177.280 177.280 177.452 -0.172 RESID 23 (V): CA 67.315 67.315 67.457 -0.142 RESID 23 (V): CB 31.574 31.574 31.403 0.171 RESID 23 (V): H 8.716 8.716 7.552 1.164 RESID 24 (A): N 121.336 121.336 121.646 -0.310 RESID 24 (A): HA 3.617 3.617 3.814 -0.197 RESID 24 (A): C 180.241 180.241 179.758 0.483 RESID 24 (A): CA 56.165 56.165 55.464 0.701 RESID 24 (A): CB 17.269 17.269 17.869 -0.600 RESID 24 (A): H 8.720 8.720 8.137 0.583 RESID 25 (G): N 127.230 127.230 106.246 20.984 RESID 25 (G): C 176.751 176.751 176.035 0.716 RESID 25 (G): CA 46.725 46.725 46.742 -0.018 RESID 25 (G): H 7.999 7.999 7.865 0.134 RESID 26 (H): N 118.391 118.391 119.863 -1.472 RESID 26 (H): HA 4.320 4.320 4.357 -0.037 RESID 26 (H): C 176.194 176.194 177.372 -1.178 RESID 26 (H): CA 59.195 59.195 58.392 0.803 RESID 26 (H): CB 29.148 29.148 29.603 -0.455 RESID 26 (H): H 7.777 7.777 7.738 0.039 RESID 27 (L): N 115.175 115.175 116.097 -0.922 RESID 27 (L): HA 4.050 4.050 4.212 -0.162 RESID 27 (L): C 176.896 176.896 178.266 -1.370 RESID 27 (L): CA 54.956 54.956 55.947 -0.991 RESID 27 (L): CB 42.363 42.363 42.608 -0.244 RESID 27 (L): H 7.955 7.955 8.263 -0.308 RESID 28 (G): N 109.489 109.489 106.251 3.238 RESID 28 (G): C 174.510 174.510 174.786 -0.276 RESID 28 (G): CA 46.760 46.760 45.450 1.310 RESID 28 (G): H 7.768 7.768 8.308 -0.540 RESID 29 (L): N 118.747 118.747 119.914 -1.167 RESID 29 (L): HA 4.595 4.595 4.269 0.326 RESID 29 (L): C 175.604 175.604 176.421 -0.817 RESID 29 (L): CA 52.510 52.510 54.670 -2.160 RESID 29 (L): CB 45.600 45.600 42.424 3.176 RESID 29 (L): H 7.883 7.883 7.495 0.388 RESID 30 (D): N 119.300 119.300 119.428 -0.128 RESID 30 (D): HA 4.483 4.483 4.645 -0.162 RESID 30 (D): C 178.020 178.020 177.030 0.990 RESID 30 (D): CA 53.754 53.754 54.269 -0.515 RESID 30 (D): CB 41.508 41.508 41.752 -0.244 RESID 30 (D): H 8.339 8.339 8.424 -0.085 RESID 31 (A): N 107.440 107.440 128.926 -21.486 RESID 31 (A): HA 3.628 3.628 3.969 -0.341 RESID 31 (A): C 178.446 178.446 178.896 -0.450 RESID 31 (A): CA 55.454 55.454 54.988 0.466 RESID 31 (A): CB 18.717 18.717 18.755 -0.038 RESID 31 (A): H 9.073 9.073 8.717 0.356 RESID 32 (A): N 117.027 117.027 119.917 -2.890 RESID 32 (A): HA 4.124 4.124 4.226 -0.102 RESID 32 (A): C 178.812 178.812 177.791 1.021 RESID 32 (A): CA 53.841 53.841 54.300 -0.459 RESID 32 (A): CB 18.597 18.597 18.290 0.307 RESID 32 (A): H 8.371 8.371 8.506 -0.135 RESID 33 (T): N 107.351 107.351 109.084 -1.733 RESID 33 (T): HA 4.314 4.314 4.609 -0.295 RESID 33 (T): C 174.256 174.256 174.182 0.074 RESID 33 (T): CA 61.934 61.934 60.897 1.037 RESID 33 (T): CB 69.812 69.812 70.226 -0.414 RESID 33 (T): H 7.870 7.870 7.574 0.296 RESID 34 (I): N 122.110 122.110 122.868 -0.758 RESID 34 (I): HA 3.641 3.641 3.970 -0.329 RESID 34 (I): C 174.236 174.236 175.291 -1.055 RESID 34 (I): CA 60.686 60.686 62.371 -1.685 RESID 34 (I): CB 36.987 36.987 38.552 -1.565 RESID 34 (I): H 7.006 7.006 7.583 -0.577 RESID 35 (A): N 107.070 107.070 114.870 -7.800 RESID 35 (A): HA 4.763 4.763 4.404 0.359 RESID 35 (A): C 179.475 179.475 178.658 0.817 RESID 35 (A): CA 50.806 50.806 52.177 -1.371 RESID 35 (A): CB 20.294 20.294 18.678 1.616 RESID 35 (A): H 8.445 8.445 8.328 0.117 RESID 36 (T): N 112.131 112.131 114.767 -2.636 RESID 36 (T): HA 4.124 4.124 3.860 0.264 RESID 36 (T): C 173.072 173.072 175.291 -2.219 RESID 36 (T): CA 64.129 64.129 66.001 -1.872 RESID 36 (T): CB 67.363 67.363 68.707 -1.343 RESID 36 (T): H 9.005 9.005 8.502 0.503 RESID 37 (D): N 116.976 116.976 117.189 -0.213 RESID 37 (D): HA 4.752 4.752 4.618 0.134 RESID 37 (D): C 175.440 175.440 176.520 -1.080 RESID 37 (D): CA 52.265 52.265 54.219 -1.954 RESID 37 (D): CB 40.676 40.676 40.441 0.234 RESID 37 (D): H 8.599 8.599 8.429 0.170 RESID 38 (L): N 120.576 120.576 122.029 -1.453 RESID 38 (L): HA 4.966 4.966 4.698 0.268 RESID 38 (L): C 174.342 174.342 175.423 -1.081 RESID 38 (L): CA 51.765 51.765 52.300 -0.535 RESID 38 (L): CB 43.470 43.470 42.942 0.528 RESID 38 (L): H 6.888 6.888 7.773 -0.885 RESID 39 (P): HA 4.326 4.326 4.662 -0.336 RESID 39 (P): C 179.463 179.463 178.097 1.366 RESID 39 (P): CA 62.686 62.686 62.117 0.569 RESID 39 (P): CB 32.013 32.013 32.370 -0.356 RESID 40 (L): N 124.956 124.956 115.927 9.029 RESID 40 (L): HA 4.293 4.293 3.831 0.462 RESID 40 (L): C 179.437 179.437 178.111 1.326 RESID 40 (L): CA 57.933 57.933 57.913 0.020 RESID 40 (L): CB 42.555 42.555 40.256 2.299 RESID 40 (L): H 9.138 9.138 7.877 1.261 RESID 41 (T): N 110.392 110.392 111.613 -1.221 RESID 41 (T): HA 4.291 4.291 3.952 0.339 RESID 41 (T): C 178.361 178.361 176.584 1.777 RESID 41 (T): CA 64.361 64.361 65.987 -1.626 RESID 41 (T): CB 68.141 68.141 67.810 0.331 RESID 41 (T): H 8.111 8.111 8.152 -0.041 RESID 42 (S): N 119.740 119.740 117.766 1.974 RESID 42 (S): HA 4.271 4.271 4.028 0.243 RESID 42 (S): C 174.329 174.329 176.149 -1.820 RESID 42 (S): CA 61.374 61.374 61.012 0.362 RESID 42 (S): CB 62.709 62.709 62.867 -0.158 RESID 42 (S): H 8.185 8.185 7.643 0.542 RESID 43 (Y): N 118.040 118.040 118.855 -0.815 RESID 43 (Y): HA 4.684 4.684 4.350 0.334 RESID 43 (Y): C 175.130 175.130 176.707 -1.577 RESID 43 (Y): CA 57.491 57.491 57.327 0.164 RESID 43 (Y): CB 39.154 39.154 38.135 1.019 RESID 43 (Y): H 7.306 7.306 7.274 0.032 RESID 44 (G): N 128.440 128.440 107.735 20.705 RESID 44 (G): C 174.473 174.473 174.438 0.035 RESID 44 (G): CA 44.749 44.749 45.735 -0.986 RESID 44 (G): H 7.581 7.581 8.293 -0.712 RESID 45 (L): N 119.632 119.632 117.208 2.424 RESID 45 (L): HA 4.062 4.062 4.298 -0.236 RESID 45 (L): C 174.242 174.242 176.599 -2.357 RESID 45 (L): CA 56.991 56.991 55.064 1.927 RESID 45 (L): CB 42.355 42.355 42.439 -0.084 RESID 45 (L): H 7.186 7.186 7.436 -0.250 RESID 46 (D): N 125.972 125.972 123.003 2.969 RESID 46 (D): HA 4.948 4.948 4.715 0.233 RESID 46 (D): C 176.681 176.681 177.485 -0.804 RESID 46 (D): CA 52.602 52.602 53.977 -1.375 RESID 46 (D): CB 42.627 42.627 41.990 0.637 RESID 46 (D): H 7.639 7.639 8.183 -0.544 RESID 47 (S): N 114.070 114.070 114.618 -0.548 RESID 47 (S): HA 4.258 4.258 4.417 -0.159 RESID 47 (S): C 175.752 175.752 176.501 -0.749 RESID 47 (S): CA 62.092 62.092 61.178 0.914 RESID 47 (S): CB 62.795 62.795 63.347 -0.552 RESID 47 (S): H 8.689 8.689 8.610 0.079 RESID 48 (V): N 122.568 122.568 121.221 1.347 RESID 48 (V): HA 3.718 3.718 3.902 -0.184 RESID 48 (V): C 179.567 179.567 177.568 1.999 RESID 48 (V): CA 66.184 66.184 64.874 1.310 RESID 48 (V): CB 31.441 31.441 31.195 0.246 RESID 48 (V): H 7.601 7.601 8.210 -0.609 RESID 49 (Y): N 120.689 120.689 120.836 -0.147 RESID 49 (Y): HA 4.449 4.449 4.136 0.313 RESID 49 (Y): C 178.575 178.575 177.199 1.376 RESID 49 (Y): CA 60.553 60.553 61.720 -1.167 RESID 49 (Y): CB 38.878 38.878 37.883 0.995 RESID 49 (Y): H 8.656 8.656 8.150 0.506 RESID 50 (A): N 120.368 120.368 121.816 -1.448 RESID 50 (A): HA 3.755 3.755 3.913 -0.158 RESID 50 (A): C 178.950 178.950 179.434 -0.484 RESID 50 (A): CA 55.923 55.923 54.951 0.972 RESID 50 (A): CB 18.301 18.301 17.550 0.751 RESID 50 (A): H 8.610 8.610 7.984 0.626 RESID 51 (L): N 117.217 117.217 119.306 -2.089 RESID 51 (L): HA 4.087 4.087 3.896 0.191 RESID 51 (L): C 179.836 179.836 178.656 1.180 RESID 51 (L): CA 57.982 57.982 58.069 -0.087 RESID 51 (L): CB 41.649 41.649 41.857 -0.208 RESID 51 (L): H 7.777 7.777 7.587 0.190 RESID 52 (S): N 116.010 116.010 114.557 1.453 RESID 52 (S): HA 4.322 4.322 4.057 0.265 RESID 52 (S): C 177.047 177.047 176.809 0.238 RESID 52 (S): CA 61.819 61.819 61.483 0.336 RESID 52 (S): CB 62.775 62.775 62.900 -0.125 RESID 52 (S): H 7.698 7.698 7.471 0.227 RESID 53 (I): N 122.233 122.233 121.789 0.444 RESID 53 (I): HA 3.568 3.568 3.469 0.099 RESID 53 (I): C 177.401 177.401 177.533 -0.132 RESID 53 (I): CA 64.772 64.772 63.626 1.146 RESID 53 (I): CB 37.757 37.757 36.521 1.236 RESID 53 (I): H 8.123 8.123 8.438 -0.315 RESID 54 (A): N 121.615 121.615 122.187 -0.572 RESID 54 (A): HA 3.903 3.903 3.896 0.007 RESID 54 (A): C 178.862 178.862 179.478 -0.616 RESID 54 (A): CA 55.935 55.935 55.406 0.529 RESID 54 (A): CB 17.757 17.757 17.826 -0.069 RESID 54 (A): H 8.237 8.237 8.703 -0.466 RESID 55 (A): N 118.798 118.798 119.590 -0.792 RESID 55 (A): HA 4.294 4.294 4.241 0.053 RESID 55 (A): C 180.737 180.737 179.807 0.930 RESID 55 (A): CA 54.997 54.997 54.588 0.409 RESID 55 (A): CB 18.034 18.034 18.257 -0.223 RESID 55 (A): H 7.852 7.852 7.968 -0.116 RESID 56 (E): N 119.441 119.441 119.596 -0.155 RESID 56 (E): HA 4.307 4.307 4.065 0.242 RESID 56 (E): C 180.105 180.105 179.212 0.893 RESID 56 (E): CA 59.537 59.537 59.392 0.145 RESID 56 (E): CB 29.437 29.437 29.215 0.222 RESID 56 (E): H 7.884 7.884 7.486 0.398 RESID 57 (L): N 121.936 121.936 118.775 3.161 RESID 57 (L): HA 3.921 3.921 4.475 -0.554 RESID 57 (L): C 178.628 178.628 179.596 -0.968 RESID 57 (L): CA 58.266 58.266 58.091 0.175 RESID 57 (L): CB 42.326 42.326 42.180 0.146 RESID 57 (L): H 8.620 8.620 8.630 -0.010 RESID 58 (E): N 119.453 119.453 117.711 1.742 RESID 58 (E): HA 4.021 4.021 4.063 -0.042 RESID 58 (E): C 179.471 179.471 178.998 0.473 RESID 58 (E): CA 59.998 59.998 58.763 1.235 RESID 58 (E): CB 29.703 29.703 29.028 0.675 RESID 58 (E): H 8.481 8.481 8.242 0.239 RESID 59 (D): N 117.533 117.533 120.681 -3.148 RESID 59 (D): HA 4.475 4.475 4.343 0.132 RESID 59 (D): C 177.832 177.832 178.455 -0.623 RESID 59 (D): CA 56.730 56.730 56.606 0.124 RESID 59 (D): CB 41.579 41.579 40.500 1.079 RESID 59 (D): H 7.768 7.768 8.133 -0.365 RESID 60 (H): N 116.220 116.220 117.156 -0.936 RESID 60 (H): HA 4.407 4.407 4.418 -0.011 RESID 60 (H): C 175.797 175.797 176.373 -0.576 RESID 60 (H): CA 58.155 58.155 58.873 -0.718 RESID 60 (H): CB 29.910 29.910 30.330 -0.420 RESID 60 (H): H 8.276 8.276 7.704 0.572 RESID 61 (L): N 115.186 115.186 116.214 -1.028 RESID 61 (L): HA 4.182 4.182 4.503 -0.321 RESID 61 (L): C 175.794 175.794 175.591 0.203 RESID 61 (L): CA 54.363 54.363 53.571 0.792 RESID 61 (L): CB 43.226 43.226 41.498 1.728 RESID 61 (L): H 8.210 8.210 7.372 0.838 RESID 62 (D): N 119.028 119.028 119.458 -0.430 RESID 62 (D): HA 4.429 4.429 4.297 0.132 RESID 62 (D): C 174.610 174.610 175.191 -0.581 RESID 62 (D): CA 54.914 54.914 55.701 -0.787 RESID 62 (D): CB 39.379 39.379 39.439 -0.060 RESID 62 (D): H 8.019 8.019 7.607 0.412 RESID 63 (V): N 110.967 110.967 114.983 -4.016 RESID 63 (V): HA 4.526 4.526 4.497 0.029 RESID 63 (V): C 174.227 174.227 173.902 0.325 RESID 63 (V): CA 59.196 59.196 59.242 -0.046 RESID 63 (V): CB 35.518 35.518 35.892 -0.374 RESID 63 (V): H 7.394 7.394 7.531 -0.137 RESID 64 (S): N 116.252 116.252 117.029 -0.777 RESID 64 (S): HA 4.648 4.648 4.732 -0.084 RESID 64 (S): C 174.091 174.091 174.060 0.031 RESID 64 (S): CA 57.416 57.416 57.496 -0.080 RESID 64 (S): CB 63.835 63.835 63.813 0.022 RESID 64 (S): H 8.214 8.214 8.195 0.019 RESID 65 (L): N 125.917 125.917 126.702 -0.785 RESID 65 (L): HA 4.548 4.548 4.572 -0.024 RESID 65 (L): C 175.819 175.819 176.837 -1.018 RESID 65 (L): CA 53.530 53.530 54.759 -1.229 RESID 65 (L): CB 44.310 44.310 42.758 1.552 RESID 65 (L): H 9.101 9.101 8.498 0.603 RESID 66 (D): N 124.439 124.439 121.697 2.742 RESID 66 (D): HA 4.812 4.812 4.980 -0.168 RESID 66 (D): C 175.761 175.761 175.629 0.132 RESID 66 (D): CA 51.788 51.788 51.438 0.350 RESID 66 (D): CB 42.170 42.170 42.344 -0.174 RESID 66 (D): H 8.514 8.514 8.166 0.348 RESID 67 (P): HA 4.215 4.215 4.333 -0.118 RESID 67 (P): C 177.725 177.725 178.373 -0.648 RESID 67 (P): CA 64.891 64.891 65.555 -0.663 RESID 67 (P): CB 32.124 32.124 32.035 0.090 RESID 68 (T): N 110.689 110.689 108.280 2.409 RESID 68 (T): HA 4.340 4.340 4.214 0.126 RESID 68 (T): C 175.675 175.675 175.905 -0.230 RESID 68 (T): CA 64.362 64.362 64.614 -0.252 RESID 68 (T): CB 69.016 69.016 68.739 0.277 RESID 68 (T): H 8.459 8.459 8.241 0.218 RESID 69 (L): N 122.728 122.728 121.142 1.586 RESID 69 (L): HA 4.211 4.211 4.170 0.041 RESID 69 (L): C 178.891 178.891 177.811 1.080 RESID 69 (L): CA 58.293 58.293 56.914 1.379 RESID 69 (L): CB 42.727 42.727 41.827 0.900 RESID 69 (L): H 7.808 7.808 7.608 0.200 RESID 70 (I): N 115.781 115.781 118.329 -2.548 RESID 70 (I): HA 3.728 3.728 3.552 0.176 RESID 70 (I): C 175.998 175.998 177.119 -1.121 RESID 70 (I): CA 63.215 63.215 65.542 -2.327 RESID 70 (I): CB 37.580 37.580 37.730 -0.150 RESID 70 (I): H 7.651 7.651 7.482 0.169 RESID 71 (W): N 118.548 118.548 117.222 1.326 RESID 71 (W): HA 4.501 4.501 4.405 0.096 RESID 71 (W): C 177.869 177.869 176.768 1.101 RESID 71 (W): CA 57.874 57.874 58.262 -0.388 RESID 71 (W): CB 29.419 29.419 29.446 -0.027 RESID 71 (W): H 7.207 7.207 7.452 -0.245 RESID 72 (D): N 116.858 116.858 118.389 -1.531 RESID 72 (D): HA 4.465 4.465 4.752 -0.287 RESID 72 (D): C 176.148 176.148 176.893 -0.745 RESID 72 (D): CA 55.103 55.103 55.968 -0.865 RESID 72 (D): CB 40.701 40.701 41.379 -0.678 RESID 72 (D): H 8.070 8.070 7.532 0.538 RESID 73 (H): N 116.676 116.676 116.870 -0.194 RESID 73 (H): HA 4.967 4.967 5.102 -0.135 RESID 73 (H): C 171.662 171.662 173.997 -2.335 RESID 73 (H): CA 53.085 53.085 51.713 1.372 RESID 73 (H): CB 28.462 28.462 28.914 -0.452 RESID 73 (H): H 7.550 7.550 7.681 -0.131 RESID 74 (P): HA 4.744 4.744 4.397 0.347 RESID 74 (P): C 176.973 176.973 176.738 0.235 RESID 74 (P): CA 65.121 65.121 63.855 1.266 RESID 74 (P): CB 31.743 31.743 32.518 -0.775 RESID 75 (T): N 109.710 109.710 108.596 1.114 RESID 75 (T): HA 4.799 4.799 4.654 0.145 RESID 75 (T): C 174.104 174.104 174.561 -0.457 RESID 75 (T): CA 58.430 58.430 59.259 -0.829 RESID 75 (T): CB 71.148 71.148 72.274 -1.126 RESID 75 (T): H 7.495 7.495 7.331 0.164 RESID 76 (I): N 123.173 123.173 121.179 1.994 RESID 76 (I): HA 3.722 3.722 3.762 -0.040 RESID 76 (I): C 179.258 179.258 177.470 1.788 RESID 76 (I): CA 65.894 65.894 65.415 0.479 RESID 76 (I): CB 37.014 37.014 37.766 -0.751 RESID 76 (I): H 9.386 9.386 8.180 1.206 RESID 77 (D): N 123.849 123.849 120.592 3.257 RESID 77 (D): HA 4.338 4.338 4.272 0.066 RESID 77 (D): C 178.211 178.211 177.716 0.495 RESID 77 (D): CA 58.388 58.388 57.368 1.020 RESID 77 (D): CB 40.090 40.090 40.461 -0.371 RESID 77 (D): H 9.561 9.561 8.207 1.354 RESID 78 (A): N 123.718 123.718 121.999 1.719 RESID 78 (A): HA 4.183 4.183 4.029 0.154 RESID 78 (A): C 180.705 180.705 179.773 0.932 RESID 78 (A): CA 54.837 54.837 54.817 0.020 RESID 78 (A): CB 18.918 18.918 18.432 0.486 RESID 78 (A): H 8.441 8.441 7.382 1.059 RESID 79 (L): N 121.699 121.699 119.686 2.013 RESID 79 (L): HA 3.955 3.955 4.108 -0.153 RESID 79 (L): C 178.243 178.243 179.035 -0.792 RESID 79 (L): CA 58.153 58.153 57.568 0.585 RESID 79 (L): CB 41.845 41.845 41.146 0.699 RESID 79 (L): H 8.961 8.961 7.956 1.005 RESID 80 (S): N 113.533 113.533 114.715 -1.182 RESID 80 (S): HA 4.477 4.477 4.221 0.256 RESID 80 (S): C 175.479 175.479 176.717 -1.238 RESID 80 (S): CA 58.342 58.342 62.114 -3.772 RESID 80 (S): CB 62.825 62.825 62.682 0.143 RESID 80 (S): H 8.573 8.573 8.918 -0.345 RESID 81 (T): N 117.244 117.244 119.777 -2.533 RESID 81 (T): HA 4.202 4.202 3.874 0.328 RESID 81 (T): C 176.420 176.420 176.644 -0.224 RESID 81 (T): CA 68.943 68.943 66.769 2.174 RESID 81 (T): CB 66.779 66.779 68.582 -1.803 RESID 81 (T): H 7.717 7.717 7.871 -0.154 RESID 82 (A): N 123.805 123.805 124.093 -0.288 RESID 82 (A): HA 4.046 4.046 4.172 -0.126 RESID 82 (A): C 180.264 180.264 179.335 0.929 RESID 82 (A): CA 54.738 54.738 54.939 -0.201 RESID 82 (A): CB 17.419 17.419 18.230 -0.811 RESID 82 (A): H 7.807 7.807 7.946 -0.139 RESID 83 (L): N 118.447 118.447 120.122 -1.675 RESID 83 (L): HA 3.924 3.924 4.051 -0.127 RESID 83 (L): C 178.602 178.602 179.353 -0.751 RESID 83 (L): CA 57.688 57.688 57.600 0.088 RESID 83 (L): CB 42.501 42.501 42.238 0.263 RESID 83 (L): H 8.296 8.296 8.223 0.073 RESID 84 (V): N 117.009 117.009 118.761 -1.752 RESID 84 (V): HA 3.605 3.605 3.579 0.026 RESID 84 (V): C 177.903 177.903 177.332 0.571 RESID 84 (V): CA 66.418 66.418 65.376 1.042 RESID 84 (V): CB 31.357 31.357 31.778 -0.421 RESID 84 (V): H 7.891 7.891 8.760 -0.869 RESID 85 (A): N 120.913 120.913 122.096 -1.183 RESID 85 (A): HA 4.170 4.170 4.044 0.126 RESID 85 (A): C 179.937 179.937 179.773 0.164 RESID 85 (A): CA 54.618 54.618 55.231 -0.613 RESID 85 (A): CB 18.111 18.111 18.028 0.083 RESID 85 (A): H 7.479 7.479 7.873 -0.394 RESID 86 (E): N 116.850 116.850 117.381 -0.531 RESID 86 (E): HA 4.182 4.182 4.093 0.089 RESID 86 (E): C 178.085 178.085 177.620 0.465 RESID 86 (E): CA 57.388 57.388 58.346 -0.958 RESID 86 (E): CB 29.520 29.520 29.261 0.259 RESID 86 (E): H 7.705 7.705 7.819 -0.114 RESID 87 (L): N 119.107 119.107 117.361 1.746 RESID 87 (L): HA 4.188 4.188 4.288 -0.100 RESID 87 (L): C 177.554 177.554 178.081 -0.527 RESID 87 (L): CA 56.027 56.027 55.246 0.781 RESID 87 (L): CB 42.003 42.003 41.778 0.225 RESID 87 (L): H 7.832 7.832 8.037 -0.205 RESID 88 (R): N 119.046 119.046 119.106 -0.060 RESID 88 (R): HA 4.336 4.336 4.083 0.253 RESID 88 (R): C 176.360 176.360 177.190 -0.830 RESID 88 (R): CA 56.529 56.529 58.661 -2.132 RESID 88 (R): CB 30.599 30.599 30.581 0.018 RESID 88 (R): H 7.922 7.922 8.251 -0.329 RESID 89 (S): N 116.398 116.398 110.569 5.829 RESID 89 (S): HA 4.441 4.441 4.470 -0.029 RESID 89 (S): C 173.377 173.377 173.431 -0.054 RESID 89 (S): CA 58.396 58.396 58.434 -0.038 RESID 89 (S): CB 64.055 64.055 64.693 -0.638 RESID 89 (S): H 8.051 8.051 7.723 0.328 N HA C CA CB H RESID 4 (S): -4.033 0.151 0.441 -0.367 -0.004 -0.280 RESID 5 (D): -2.076 -0.122 -0.258 0.667 0.004 -0.046 RESID 6 (L): 0.686 0.049 -0.071 -0.182 -0.520 0.097 RESID 7 (S): 3.052 -0.097 0.198 0.813 1.332 0.035 RESID 8 (T): 3.905 0.633 0.790 -2.040 1.936 -0.011 RESID 9 (A): 3.869 -0.122 -0.537 0.302 -1.321 0.509 RESID 10 (P): ----- 0.271 0.063 -0.144 -0.331 ----- RESID 11 (T): -3.648 -0.184 -0.622 -0.396 -0.584 -0.490 RESID 12 (L): -2.128 0.003 0.354 -0.676 0.596 -0.074 RESID 13 (D): -1.776 0.000 -0.461 -0.329 0.711 -0.493 RESID 14 (S): -0.077 0.158 1.231 0.146 -0.302 0.540 RESID 15 (L): 1.394 -0.011 -0.699 0.425 1.209 0.135 RESID 16 (R): -0.393 -0.018 -0.625 1.634 0.690 0.285 RESID 17 (V): 0.792 -0.223 0.346 0.469 1.155 -0.242 RESID 18 (W): -2.069 -0.154 1.970 1.810 0.756 -0.350 RESID 19 (L): -1.385 1.478 -0.291 0.739 2.178 1.594 RESID 20 (V): 1.056 -0.163 0.011 1.219 -0.467 0.839 RESID 21 (D): -1.346 -0.037 0.730 -0.215 0.280 -0.817 RESID 22 (C): 2.541 0.021 1.880 -1.633 -0.065 0.221 RESID 23 (V): -0.158 -0.148 -0.172 -0.142 0.171 1.164 RESID 24 (A): -0.310 -0.197 0.483 0.701 -0.600 0.583 RESID 25 (G): 20.984 ----- 0.716 -0.018 ----- 0.134 RESID 26 (H): -1.472 -0.037 -1.178 0.803 -0.455 0.039 RESID 27 (L): -0.922 -0.162 -1.370 -0.991 -0.244 -0.308 RESID 28 (G): 3.238 ----- -0.276 1.310 ----- -0.540 RESID 29 (L): -1.167 0.326 -0.817 -2.160 3.176 0.388 RESID 30 (D): -0.128 -0.162 0.990 -0.515 -0.244 -0.085 RESID 31 (A): -21.486 -0.341 -0.450 0.466 -0.038 0.356 RESID 32 (A): -2.890 -0.102 1.021 -0.459 0.307 -0.135 RESID 33 (T): -1.733 -0.295 0.074 1.037 -0.414 0.296 RESID 34 (I): -0.758 -0.329 -1.055 -1.685 -1.565 -0.577 RESID 35 (A): -7.800 0.359 0.817 -1.371 1.616 0.117 RESID 36 (T): -2.636 0.264 -2.219 -1.872 -1.343 0.503 RESID 37 (D): -0.213 0.134 -1.080 -1.954 0.234 0.170 RESID 38 (L): -1.453 0.268 -1.081 -0.535 0.528 -0.885 RESID 39 (P): ----- -0.336 1.366 0.569 -0.356 ----- RESID 40 (L): 9.029 0.462 1.326 0.020 2.299 1.261 RESID 41 (T): -1.221 0.339 1.777 -1.626 0.331 -0.041 RESID 42 (S): 1.974 0.243 -1.820 0.362 -0.158 0.542 RESID 43 (Y): -0.815 0.334 -1.577 0.164 1.019 0.032 RESID 44 (G): 20.705 ----- 0.035 -0.986 ----- -0.712 RESID 45 (L): 2.424 -0.236 -2.357 1.927 -0.084 -0.250 RESID 46 (D): 2.969 0.233 -0.804 -1.375 0.637 -0.544 RESID 47 (S): -0.548 -0.159 -0.749 0.914 -0.552 0.079 RESID 48 (V): 1.347 -0.184 1.999 1.310 0.246 -0.609 RESID 49 (Y): -0.147 0.313 1.376 -1.167 0.995 0.506 RESID 50 (A): -1.448 -0.158 -0.484 0.972 0.751 0.626 RESID 51 (L): -2.089 0.191 1.180 -0.087 -0.208 0.190 RESID 52 (S): 1.453 0.265 0.238 0.336 -0.125 0.227 RESID 53 (I): 0.444 0.099 -0.132 1.146 1.236 -0.315 RESID 54 (A): -0.572 0.007 -0.616 0.529 -0.069 -0.466 RESID 55 (A): -0.792 0.053 0.930 0.409 -0.223 -0.116 RESID 56 (E): -0.155 0.242 0.893 0.145 0.222 0.398 RESID 57 (L): 3.161 -0.554 -0.968 0.175 0.146 -0.010 RESID 58 (E): 1.742 -0.042 0.473 1.235 0.675 0.239 RESID 59 (D): -3.148 0.132 -0.623 0.124 1.079 -0.365 RESID 60 (H): -0.936 -0.011 -0.576 -0.718 -0.420 0.572 RESID 61 (L): -1.028 -0.321 0.203 0.792 1.728 0.838 RESID 62 (D): -0.430 0.132 -0.581 -0.787 -0.060 0.412 RESID 63 (V): -4.016 0.029 0.325 -0.046 -0.374 -0.137 RESID 64 (S): -0.777 -0.084 0.031 -0.080 0.022 0.019 RESID 65 (L): -0.785 -0.024 -1.018 -1.229 1.552 0.603 RESID 66 (D): 2.742 -0.168 0.132 0.350 -0.174 0.348 RESID 67 (P): ----- -0.118 -0.648 -0.663 0.090 ----- RESID 68 (T): 2.409 0.126 -0.230 -0.252 0.277 0.218 RESID 69 (L): 1.586 0.041 1.080 1.379 0.900 0.200 RESID 70 (I): -2.548 0.176 -1.121 -2.327 -0.150 0.169 RESID 71 (W): 1.326 0.096 1.101 -0.388 -0.027 -0.245 RESID 72 (D): -1.531 -0.287 -0.745 -0.865 -0.678 0.538 RESID 73 (H): -0.194 -0.135 -2.335 1.372 -0.452 -0.131 RESID 74 (P): ----- 0.347 0.235 1.266 -0.775 ----- RESID 75 (T): 1.114 0.145 -0.457 -0.829 -1.126 0.164 RESID 76 (I): 1.994 -0.040 1.788 0.479 -0.751 1.206 RESID 77 (D): 3.257 0.066 0.495 1.020 -0.371 1.354 RESID 78 (A): 1.719 0.154 0.932 0.020 0.486 1.059 RESID 79 (L): 2.013 -0.153 -0.792 0.585 0.699 1.005 RESID 80 (S): -1.182 0.256 -1.238 -3.772 0.143 -0.345 RESID 81 (T): -2.533 0.328 -0.224 2.174 -1.803 -0.154 RESID 82 (A): -0.288 -0.126 0.929 -0.201 -0.811 -0.139 RESID 83 (L): -1.675 -0.127 -0.751 0.088 0.263 0.073 RESID 84 (V): -1.752 0.026 0.571 1.042 -0.421 -0.869 RESID 85 (A): -1.183 0.126 0.164 -0.613 0.083 -0.394 RESID 86 (E): -0.531 0.089 0.465 -0.958 0.259 -0.114 RESID 87 (L): 1.746 -0.100 -0.527 0.781 0.225 -0.205 RESID 88 (R): -0.060 0.253 -0.830 -2.132 0.018 -0.329 RESID 89 (S): 5.829 -0.029 -0.054 -0.038 -0.638 0.328 DATA CS_STAT_INFO N RMS: 4.667 ppm Count: 82 Average Difference: -0.220 +/- 4.690 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 90 Average Difference: -0.062 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.979 ppm Count: 87 Average Difference: 0.020 +/- 0.985 ppm DATA CS_STAT_INFO CA RMS: 1.086 ppm Count: 87 Average Difference: 0.050 +/- 1.091 ppm DATA CS_STAT_INFO CB RMS: 0.872 ppm Count: 84 Average Difference: -0.162 +/- 0.862 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 82 Average Difference: -0.114 +/- 0.518 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.433 4.433 4.273 0.160 RESID 3 (M): C 176.329 176.329 176.541 -0.212 RESID 3 (M): CA 55.845 55.845 55.869 -0.024 RESID 3 (M): CB 32.364 32.364 32.974 -0.611 RESID 4 (S): N 116.189 116.189 111.654 4.535 RESID 4 (S): HA 4.405 4.405 4.290 0.115 RESID 4 (S): C 174.319 174.319 173.754 0.565 RESID 4 (S): CA 58.848 58.848 58.550 0.298 RESID 4 (S): CB 63.741 63.741 62.494 1.247 RESID 4 (S): H 8.371 8.371 7.978 0.393 RESID 5 (D): N 121.631 121.631 120.028 1.603 RESID 5 (D): HA 4.631 4.631 4.517 0.114 RESID 5 (D): C 176.127 176.127 178.300 -2.173 RESID 5 (D): CA 54.410 54.410 55.926 -1.516 RESID 5 (D): CB 41.073 41.073 40.882 0.191 RESID 5 (D): H 8.350 8.350 8.557 -0.207 RESID 6 (L): N 122.230 122.230 114.895 7.335 RESID 6 (L): HA 4.325 4.325 4.433 -0.108 RESID 6 (L): C 177.530 177.530 176.437 1.093 RESID 6 (L): CA 55.216 55.216 56.211 -0.995 RESID 6 (L): CB 41.936 41.936 41.737 0.199 RESID 6 (L): H 8.136 8.136 7.971 0.165 RESID 7 (S): N 117.472 117.472 114.524 2.948 RESID 7 (S): HA 4.394 4.394 4.087 0.307 RESID 7 (S): C 174.615 174.615 174.577 0.038 RESID 7 (S): CA 58.950 58.950 60.218 -1.268 RESID 7 (S): CB 63.710 63.710 62.660 1.050 RESID 7 (S): H 8.407 8.407 8.005 0.402 RESID 8 (T): N 113.875 113.875 112.525 1.350 RESID 8 (T): HA 4.566 4.566 4.412 0.154 RESID 8 (T): C 173.995 173.995 173.933 0.062 RESID 8 (T): CA 61.772 61.772 62.279 -0.507 RESID 8 (T): CB 69.595 69.595 68.551 1.044 RESID 8 (T): H 7.920 7.920 8.257 -0.337 RESID 9 (A): N 126.484 126.484 125.084 1.400 RESID 9 (A): HA 4.537 4.537 4.705 -0.168 RESID 9 (A): C 174.855 174.855 174.766 0.089 RESID 9 (A): CA 50.848 50.848 49.440 1.408 RESID 9 (A): CB 18.062 18.062 18.699 -0.637 RESID 9 (A): H 8.177 8.177 7.601 0.576 RESID 10 (P): HA 4.538 4.538 4.320 0.218 RESID 10 (P): C 176.362 176.362 176.191 0.171 RESID 10 (P): CA 62.879 62.879 63.076 -0.197 RESID 10 (P): CB 31.840 31.840 32.160 -0.320 RESID 11 (T): N 110.399 110.399 116.108 -5.709 RESID 11 (T): HA 4.399 4.399 4.595 -0.196 RESID 11 (T): C 175.097 175.097 175.991 -0.894 RESID 11 (T): CA 60.273 60.273 60.417 -0.144 RESID 11 (T): CB 71.369 71.369 71.394 -0.025 RESID 11 (T): H 7.945 7.945 8.143 -0.198 RESID 12 (L): N 122.488 122.488 123.885 -1.397 RESID 12 (L): HA 3.922 3.922 3.887 0.035 RESID 12 (L): C 178.399 178.399 178.106 0.293 RESID 12 (L): CA 58.947 58.947 59.751 -0.804 RESID 12 (L): CB 42.006 42.006 41.291 0.715 RESID 12 (L): H 8.802 8.802 8.858 -0.056 RESID 13 (D): N 115.249 115.249 117.177 -1.928 RESID 13 (D): HA 4.406 4.406 4.405 0.001 RESID 13 (D): C 178.443 178.443 179.211 -0.768 RESID 13 (D): CA 57.507 57.507 57.561 -0.054 RESID 13 (D): CB 40.704 40.704 39.653 1.051 RESID 13 (D): H 8.316 8.316 8.742 -0.426 RESID 14 (S): N 115.362 115.362 116.399 -1.037 RESID 14 (S): HA 4.327 4.327 4.255 0.072 RESID 14 (S): C 177.578 177.578 176.891 0.687 RESID 14 (S): CA 61.326 61.326 61.444 -0.118 RESID 14 (S): CB 62.795 62.795 63.214 -0.419 RESID 14 (S): H 7.997 7.997 7.914 0.083 RESID 15 (L): N 125.243 125.243 124.417 0.826 RESID 15 (L): HA 4.354 4.354 4.419 -0.065 RESID 15 (L): C 178.061 178.061 178.831 -0.770 RESID 15 (L): CA 57.951 57.951 57.548 0.403 RESID 15 (L): CB 42.171 42.171 41.147 1.024 RESID 15 (L): H 8.351 8.351 8.101 0.250 RESID 16 (R): N 119.501 119.501 119.963 -0.462 RESID 16 (R): HA 3.894 3.894 3.909 -0.015 RESID 16 (R): C 177.873 177.873 178.486 -0.613 RESID 16 (R): CA 61.062 61.062 59.451 1.611 RESID 16 (R): CB 30.629 30.629 29.947 0.682 RESID 16 (R): H 8.492 8.492 8.497 -0.005 RESID 17 (V): N 116.369 116.369 115.451 0.918 RESID 17 (V): HA 3.625 3.625 3.782 -0.157 RESID 17 (V): C 177.909 177.909 177.578 0.331 RESID 17 (V): CA 66.311 66.311 65.838 0.473 RESID 17 (V): CB 32.004 32.004 30.857 1.147 RESID 17 (V): H 7.669 7.669 7.944 -0.275 RESID 18 (W): N 120.931 120.931 122.884 -1.953 RESID 18 (W): HA 4.105 4.105 4.254 -0.149 RESID 18 (W): C 179.322 179.322 177.805 1.517 RESID 18 (W): CA 62.090 62.090 60.131 1.959 RESID 18 (W): CB 29.281 29.281 28.560 0.721 RESID 18 (W): H 7.897 7.897 8.233 -0.336 RESID 19 (L): N 119.716 119.716 121.059 -1.343 RESID 19 (L): HA 3.792 3.792 2.326 1.466 RESID 19 (L): C 178.608 178.608 178.691 -0.083 RESID 19 (L): CA 58.306 58.306 57.286 1.020 RESID 19 (L): CB 43.542 43.542 41.494 2.048 RESID 19 (L): H 9.081 9.081 7.497 1.584 RESID 20 (V): N 120.030 120.030 118.938 1.092 RESID 20 (V): HA 3.255 3.255 3.481 -0.226 RESID 20 (V): C 177.019 177.019 177.117 -0.098 RESID 20 (V): CA 67.717 67.717 66.180 1.537 RESID 20 (V): CB 31.267 31.267 31.240 0.027 RESID 20 (V): H 8.352 8.352 7.498 0.854 RESID 21 (D): N 118.576 118.576 120.582 -2.006 RESID 21 (D): HA 4.194 4.194 4.303 -0.109 RESID 21 (D): C 179.001 179.001 177.970 1.031 RESID 21 (D): CA 57.423 57.423 57.465 -0.042 RESID 21 (D): CB 40.153 40.153 40.150 0.003 RESID 21 (D): H 7.483 7.483 8.412 -0.929 RESID 22 (C): N 121.824 121.824 119.068 2.756 RESID 22 (C): HA 3.764 3.764 4.090 -0.326 RESID 22 (C): C 178.089 178.089 176.916 1.173 RESID 22 (C): CA 61.882 61.882 63.284 -1.402 RESID 22 (C): CB 26.883 26.883 27.092 -0.209 RESID 22 (C): H 8.203 8.203 7.960 0.243 RESID 23 (V): N 120.075 120.075 120.087 -0.012 RESID 23 (V): HA 3.355 3.355 3.615 -0.260 RESID 23 (V): C 177.280 177.280 177.883 -0.603 RESID 23 (V): CA 67.315 67.315 65.792 1.523 RESID 23 (V): CB 31.574 31.574 30.648 0.926 RESID 23 (V): H 8.716 8.716 7.628 1.088 RESID 24 (A): N 121.336 121.336 122.246 -0.910 RESID 24 (A): HA 3.617 3.617 3.885 -0.268 RESID 24 (A): C 180.241 180.241 179.879 0.362 RESID 24 (A): CA 56.165 56.165 55.586 0.579 RESID 24 (A): CB 17.269 17.269 18.118 -0.849 RESID 24 (A): H 8.720 8.720 8.392 0.328 RESID 25 (G): N 127.230 127.230 106.298 20.932 RESID 25 (G): C 176.751 176.751 175.687 1.064 RESID 25 (G): CA 46.725 46.725 46.572 0.153 RESID 25 (G): H 7.999 7.999 7.939 0.060 RESID 26 (H): N 118.391 118.391 119.788 -1.397 RESID 26 (H): HA 4.320 4.320 4.312 0.008 RESID 26 (H): C 176.194 176.194 177.066 -0.872 RESID 26 (H): CA 59.195 59.195 58.635 0.561 RESID 26 (H): CB 29.148 29.148 29.888 -0.740 RESID 26 (H): H 7.777 7.777 7.968 -0.191 RESID 27 (L): N 115.175 115.175 116.216 -1.041 RESID 27 (L): HA 4.050 4.050 4.032 0.018 RESID 27 (L): C 176.896 176.896 177.870 -0.974 RESID 27 (L): CA 54.956 54.956 55.482 -0.526 RESID 27 (L): CB 42.363 42.363 43.157 -0.794 RESID 27 (L): H 7.955 7.955 8.335 -0.381 RESID 28 (G): N 109.489 109.489 106.375 3.114 RESID 28 (G): C 174.510 174.510 174.770 -0.260 RESID 28 (G): CA 46.760 46.760 45.361 1.399 RESID 28 (G): H 7.768 7.768 8.273 -0.505 RESID 29 (L): N 118.747 118.747 120.125 -1.378 RESID 29 (L): HA 4.595 4.595 4.278 0.317 RESID 29 (L): C 175.604 175.604 176.463 -0.859 RESID 29 (L): CA 52.510 52.510 54.674 -2.164 RESID 29 (L): CB 45.600 45.600 42.426 3.174 RESID 29 (L): H 7.883 7.883 7.474 0.409 RESID 30 (D): N 119.300 119.300 119.493 -0.193 RESID 30 (D): HA 4.483 4.483 4.666 -0.183 RESID 30 (D): C 178.020 178.020 176.867 1.153 RESID 30 (D): CA 53.754 53.754 54.179 -0.425 RESID 30 (D): CB 41.508 41.508 41.734 -0.226 RESID 30 (D): H 8.339 8.339 8.463 -0.124 RESID 31 (A): N 107.440 107.440 128.759 -21.319 RESID 31 (A): HA 3.628 3.628 3.947 -0.319 RESID 31 (A): C 178.446 178.446 179.038 -0.592 RESID 31 (A): CA 55.454 55.454 55.107 0.347 RESID 31 (A): CB 18.717 18.717 18.732 -0.015 RESID 31 (A): H 9.073 9.073 8.702 0.371 RESID 32 (A): N 117.027 117.027 119.110 -2.083 RESID 32 (A): HA 4.124 4.124 4.200 -0.076 RESID 32 (A): C 178.812 178.812 178.359 0.453 RESID 32 (A): CA 53.841 53.841 54.523 -0.682 RESID 32 (A): CB 18.597 18.597 18.770 -0.173 RESID 32 (A): H 8.371 8.371 8.265 0.106 RESID 33 (T): N 107.351 107.351 109.669 -2.318 RESID 33 (T): HA 4.314 4.314 4.584 -0.270 RESID 33 (T): C 174.256 174.256 174.641 -0.385 RESID 33 (T): CA 61.934 61.934 60.793 1.141 RESID 33 (T): CB 69.812 69.812 69.014 0.798 RESID 33 (T): H 7.870 7.870 7.503 0.367 RESID 34 (I): N 122.110 122.110 122.859 -0.749 RESID 34 (I): HA 3.641 3.641 4.025 -0.384 RESID 34 (I): C 174.236 174.236 175.468 -1.232 RESID 34 (I): CA 60.686 60.686 61.718 -1.032 RESID 34 (I): CB 36.987 36.987 38.149 -1.162 RESID 34 (I): H 7.006 7.006 7.621 -0.615 RESID 35 (A): N 107.070 107.070 116.462 -9.392 RESID 35 (A): HA 4.763 4.763 4.373 0.390 RESID 35 (A): C 179.475 179.475 178.949 0.526 RESID 35 (A): CA 50.806 50.806 52.396 -1.590 RESID 35 (A): CB 20.294 20.294 19.028 1.266 RESID 35 (A): H 8.445 8.445 8.219 0.227 RESID 36 (T): N 112.131 112.131 113.934 -1.803 RESID 36 (T): HA 4.124 4.124 3.813 0.311 RESID 36 (T): C 173.072 173.072 174.924 -1.852 RESID 36 (T): CA 64.129 64.129 65.803 -1.674 RESID 36 (T): CB 67.363 67.363 68.662 -1.299 RESID 36 (T): H 9.005 9.005 8.480 0.525 RESID 37 (D): N 116.976 116.976 119.001 -2.025 RESID 37 (D): HA 4.752 4.752 4.747 0.005 RESID 37 (D): C 175.440 175.440 176.310 -0.870 RESID 37 (D): CA 52.265 52.265 54.651 -2.386 RESID 37 (D): CB 40.676 40.676 41.047 -0.371 RESID 37 (D): H 8.599 8.599 8.586 0.013 RESID 38 (L): N 120.576 120.576 121.417 -0.841 RESID 38 (L): HA 4.966 4.966 4.692 0.274 RESID 38 (L): C 174.342 174.342 174.944 -0.602 RESID 38 (L): CA 51.765 51.765 51.923 -0.158 RESID 38 (L): CB 43.470 43.470 42.785 0.685 RESID 38 (L): H 6.888 6.888 7.748 -0.860 RESID 39 (P): HA 4.326 4.326 4.803 -0.477 RESID 39 (P): C 179.463 179.463 178.538 0.925 RESID 39 (P): CA 62.686 62.686 61.902 0.784 RESID 39 (P): CB 32.013 32.013 32.260 -0.246 RESID 40 (L): N 124.956 124.956 120.737 4.219 RESID 40 (L): HA 4.293 4.293 4.013 0.280 RESID 40 (L): C 179.437 179.437 178.467 0.970 RESID 40 (L): CA 57.933 57.933 58.705 -0.772 RESID 40 (L): CB 42.555 42.555 40.299 2.256 RESID 40 (L): H 9.138 9.138 8.202 0.936 RESID 41 (T): N 110.392 110.392 109.583 0.809 RESID 41 (T): HA 4.291 4.291 4.028 0.263 RESID 41 (T): C 178.361 178.361 176.775 1.586 RESID 41 (T): CA 64.361 64.361 65.139 -0.778 RESID 41 (T): CB 68.141 68.141 67.855 0.286 RESID 41 (T): H 8.111 8.111 7.912 0.199 RESID 42 (S): N 119.740 119.740 117.516 2.224 RESID 42 (S): HA 4.271 4.271 4.095 0.176 RESID 42 (S): C 174.329 174.329 175.210 -0.881 RESID 42 (S): CA 61.374 61.374 60.765 0.609 RESID 42 (S): CB 62.709 62.709 62.856 -0.147 RESID 42 (S): H 8.185 8.185 8.495 -0.310 RESID 43 (Y): N 118.040 118.040 118.676 -0.636 RESID 43 (Y): HA 4.684 4.684 4.462 0.222 RESID 43 (Y): C 175.130 175.130 176.086 -0.956 RESID 43 (Y): CA 57.491 57.491 58.117 -0.626 RESID 43 (Y): CB 39.154 39.154 38.141 1.013 RESID 43 (Y): H 7.306 7.306 7.457 -0.151 RESID 44 (G): N 128.440 128.440 107.080 21.360 RESID 44 (G): C 174.473 174.473 174.767 -0.294 RESID 44 (G): CA 44.749 44.749 45.701 -0.952 RESID 44 (G): H 7.581 7.581 7.891 -0.310 RESID 45 (L): N 119.632 119.632 116.912 2.720 RESID 45 (L): HA 4.062 4.062 3.733 0.329 RESID 45 (L): C 174.242 174.242 175.776 -1.534 RESID 45 (L): CA 56.991 56.991 55.174 1.817 RESID 45 (L): CB 42.355 42.355 42.124 0.231 RESID 45 (L): H 7.186 7.186 7.377 -0.191 RESID 46 (D): N 125.972 125.972 121.802 4.170 RESID 46 (D): HA 4.948 4.948 4.737 0.211 RESID 46 (D): C 176.681 176.681 177.382 -0.701 RESID 46 (D): CA 52.602 52.602 53.865 -1.263 RESID 46 (D): CB 42.627 42.627 42.080 0.547 RESID 46 (D): H 7.639 7.639 7.754 -0.115 RESID 47 (S): N 114.070 114.070 117.587 -3.517 RESID 47 (S): HA 4.258 4.258 4.487 -0.229 RESID 47 (S): C 175.752 175.752 175.765 -0.013 RESID 47 (S): CA 62.092 62.092 61.968 0.124 RESID 47 (S): CB 62.795 62.795 63.337 -0.542 RESID 47 (S): H 8.689 8.689 8.827 -0.138 RESID 48 (V): N 122.568 122.568 121.016 1.552 RESID 48 (V): HA 3.718 3.718 3.846 -0.128 RESID 48 (V): C 179.567 179.567 177.668 1.899 RESID 48 (V): CA 66.184 66.184 65.199 0.985 RESID 48 (V): CB 31.441 31.441 31.147 0.294 RESID 48 (V): H 7.601 7.601 8.176 -0.575 RESID 49 (Y): N 120.689 120.689 119.581 1.108 RESID 49 (Y): HA 4.449 4.449 4.124 0.325 RESID 49 (Y): C 178.575 178.575 177.622 0.953 RESID 49 (Y): CA 60.553 60.553 62.358 -1.805 RESID 49 (Y): CB 38.878 38.878 36.941 1.937 RESID 49 (Y): H 8.656 8.656 9.109 -0.453 RESID 50 (A): N 120.368 120.368 122.040 -1.672 RESID 50 (A): HA 3.755 3.755 3.907 -0.152 RESID 50 (A): C 178.950 178.950 179.720 -0.770 RESID 50 (A): CA 55.923 55.923 54.856 1.067 RESID 50 (A): CB 18.301 18.301 17.675 0.625 RESID 50 (A): H 8.610 8.610 7.861 0.749 RESID 51 (L): N 117.217 117.217 119.249 -2.032 RESID 51 (L): HA 4.087 4.087 3.843 0.244 RESID 51 (L): C 179.836 179.836 178.886 0.950 RESID 51 (L): CA 57.982 57.982 58.084 -0.102 RESID 51 (L): CB 41.649 41.649 41.914 -0.266 RESID 51 (L): H 7.777 7.777 7.616 0.161 RESID 52 (S): N 116.010 116.010 113.567 2.443 RESID 52 (S): HA 4.322 4.322 4.101 0.221 RESID 52 (S): C 177.047 177.047 176.838 0.209 RESID 52 (S): CA 61.819 61.819 61.458 0.361 RESID 52 (S): CB 62.775 62.775 63.074 -0.299 RESID 52 (S): H 7.698 7.698 7.460 0.238 RESID 53 (I): N 122.233 122.233 121.871 0.362 RESID 53 (I): HA 3.568 3.568 3.608 -0.040 RESID 53 (I): C 177.401 177.401 177.631 -0.230 RESID 53 (I): CA 64.772 64.772 63.425 1.347 RESID 53 (I): CB 37.757 37.757 36.202 1.555 RESID 53 (I): H 8.123 8.123 8.769 -0.646 RESID 54 (A): N 121.615 121.615 122.068 -0.453 RESID 54 (A): HA 3.903 3.903 3.915 -0.012 RESID 54 (A): C 178.862 178.862 179.533 -0.671 RESID 54 (A): CA 55.935 55.935 55.273 0.662 RESID 54 (A): CB 17.757 17.757 17.703 0.054 RESID 54 (A): H 8.237 8.237 8.376 -0.139 RESID 55 (A): N 118.798 118.798 120.304 -1.506 RESID 55 (A): HA 4.294 4.294 3.994 0.300 RESID 55 (A): C 180.737 180.737 179.829 0.908 RESID 55 (A): CA 54.997 54.997 54.585 0.412 RESID 55 (A): CB 18.034 18.034 18.278 -0.244 RESID 55 (A): H 7.852 7.852 7.552 0.300 RESID 56 (E): N 119.441 119.441 119.107 0.334 RESID 56 (E): HA 4.307 4.307 4.018 0.289 RESID 56 (E): C 180.105 180.105 179.331 0.774 RESID 56 (E): CA 59.537 59.537 59.009 0.528 RESID 56 (E): CB 29.437 29.437 29.524 -0.087 RESID 56 (E): H 7.884 7.884 7.837 0.047 RESID 57 (L): N 121.936 121.936 118.661 3.275 RESID 57 (L): HA 3.921 3.921 4.320 -0.399 RESID 57 (L): C 178.628 178.628 179.880 -1.252 RESID 57 (L): CA 58.266 58.266 58.191 0.075 RESID 57 (L): CB 42.326 42.326 41.856 0.470 RESID 57 (L): H 8.620 8.620 8.712 -0.092 RESID 58 (E): N 119.453 119.453 118.646 0.807 RESID 58 (E): HA 4.021 4.021 3.989 0.032 RESID 58 (E): C 179.471 179.471 179.079 0.392 RESID 58 (E): CA 59.998 59.998 59.075 0.923 RESID 58 (E): CB 29.703 29.703 28.689 1.014 RESID 58 (E): H 8.481 8.481 8.292 0.189 RESID 59 (D): N 117.533 117.533 119.329 -1.796 RESID 59 (D): HA 4.475 4.475 4.387 0.088 RESID 59 (D): C 177.832 177.832 178.163 -0.331 RESID 59 (D): CA 56.730 56.730 56.567 0.163 RESID 59 (D): CB 41.579 41.579 40.391 1.188 RESID 59 (D): H 7.768 7.768 7.971 -0.203 RESID 60 (H): N 116.220 116.220 117.035 -0.815 RESID 60 (H): HA 4.407 4.407 4.407 -0.000 RESID 60 (H): C 175.797 175.797 176.018 -0.221 RESID 60 (H): CA 58.155 58.155 58.706 -0.551 RESID 60 (H): CB 29.910 29.910 30.228 -0.318 RESID 60 (H): H 8.276 8.276 7.790 0.486 RESID 61 (L): N 115.186 115.186 118.516 -3.330 RESID 61 (L): HA 4.182 4.182 4.377 -0.195 RESID 61 (L): C 175.794 175.794 175.848 -0.054 RESID 61 (L): CA 54.363 54.363 54.004 0.359 RESID 61 (L): CB 43.226 43.226 40.924 2.302 RESID 61 (L): H 8.210 8.210 7.285 0.925 RESID 62 (D): N 119.028 119.028 118.809 0.219 RESID 62 (D): HA 4.429 4.429 4.291 0.138 RESID 62 (D): C 174.610 174.610 175.144 -0.534 RESID 62 (D): CA 54.914 54.914 55.689 -0.775 RESID 62 (D): CB 39.379 39.379 39.328 0.051 RESID 62 (D): H 8.019 8.019 7.602 0.417 RESID 63 (V): N 110.967 110.967 112.622 -1.655 RESID 63 (V): HA 4.526 4.526 4.461 0.065 RESID 63 (V): C 174.227 174.227 173.708 0.519 RESID 63 (V): CA 59.196 59.196 59.527 -0.331 RESID 63 (V): CB 35.518 35.518 35.804 -0.286 RESID 63 (V): H 7.394 7.394 7.533 -0.139 RESID 64 (S): N 116.252 116.252 117.538 -1.286 RESID 64 (S): HA 4.648 4.648 4.735 -0.087 RESID 64 (S): C 174.091 174.091 174.343 -0.252 RESID 64 (S): CA 57.416 57.416 57.854 -0.438 RESID 64 (S): CB 63.835 63.835 64.073 -0.238 RESID 64 (S): H 8.214 8.214 8.197 0.017 RESID 65 (L): N 125.917 125.917 125.782 0.135 RESID 65 (L): HA 4.548 4.548 4.830 -0.282 RESID 65 (L): C 175.819 175.819 176.403 -0.584 RESID 65 (L): CA 53.530 53.530 54.091 -0.561 RESID 65 (L): CB 44.310 44.310 43.279 1.031 RESID 65 (L): H 9.101 9.101 8.156 0.945 RESID 66 (D): N 124.439 124.439 120.120 4.319 RESID 66 (D): HA 4.812 4.812 5.011 -0.199 RESID 66 (D): C 175.761 175.761 175.218 0.543 RESID 66 (D): CA 51.788 51.788 52.350 -0.562 RESID 66 (D): CB 42.170 42.170 42.498 -0.328 RESID 66 (D): H 8.514 8.514 8.291 0.223 RESID 67 (P): HA 4.215 4.215 4.229 -0.014 RESID 67 (P): C 177.725 177.725 178.489 -0.764 RESID 67 (P): CA 64.891 64.891 65.893 -1.002 RESID 67 (P): CB 32.124 32.124 31.974 0.150 RESID 68 (T): N 110.689 110.689 111.456 -0.767 RESID 68 (T): HA 4.340 4.340 4.310 0.030 RESID 68 (T): C 175.675 175.675 176.003 -0.328 RESID 68 (T): CA 64.362 64.362 64.192 0.170 RESID 68 (T): CB 69.016 69.016 68.946 0.070 RESID 68 (T): H 8.459 8.459 8.259 0.200 RESID 69 (L): N 122.728 122.728 120.819 1.909 RESID 69 (L): HA 4.211 4.211 3.993 0.218 RESID 69 (L): C 178.891 178.891 177.534 1.357 RESID 69 (L): CA 58.293 58.293 57.337 0.956 RESID 69 (L): CB 42.727 42.727 42.160 0.567 RESID 69 (L): H 7.808 7.808 7.444 0.364 RESID 70 (I): N 115.781 115.781 118.618 -2.837 RESID 70 (I): HA 3.728 3.728 3.532 0.196 RESID 70 (I): C 175.998 175.998 176.988 -0.990 RESID 70 (I): CA 63.215 63.215 65.571 -2.356 RESID 70 (I): CB 37.580 37.580 37.831 -0.251 RESID 70 (I): H 7.651 7.651 7.758 -0.107 RESID 71 (W): N 118.548 118.548 115.594 2.954 RESID 71 (W): HA 4.501 4.501 4.435 0.066 RESID 71 (W): C 177.869 177.869 176.555 1.314 RESID 71 (W): CA 57.874 57.874 57.088 0.786 RESID 71 (W): CB 29.419 29.419 29.447 -0.028 RESID 71 (W): H 7.207 7.207 7.272 -0.065 RESID 72 (D): N 116.858 116.858 119.185 -2.327 RESID 72 (D): HA 4.465 4.465 4.698 -0.233 RESID 72 (D): C 176.148 176.148 176.669 -0.521 RESID 72 (D): CA 55.103 55.103 55.157 -0.054 RESID 72 (D): CB 40.701 40.701 41.782 -1.081 RESID 72 (D): H 8.070 8.070 7.759 0.311 RESID 73 (H): N 116.676 116.676 117.169 -0.493 RESID 73 (H): HA 4.967 4.967 5.073 -0.106 RESID 73 (H): C 171.662 171.662 173.742 -2.080 RESID 73 (H): CA 53.085 53.085 51.901 1.184 RESID 73 (H): CB 28.462 28.462 29.096 -0.634 RESID 73 (H): H 7.550 7.550 7.785 -0.235 RESID 74 (P): HA 4.744 4.744 4.447 0.297 RESID 74 (P): C 176.973 176.973 176.446 0.527 RESID 74 (P): CA 65.121 65.121 63.855 1.266 RESID 74 (P): CB 31.743 31.743 32.555 -0.812 RESID 75 (T): N 109.710 109.710 108.178 1.532 RESID 75 (T): HA 4.799 4.799 4.728 0.071 RESID 75 (T): C 174.104 174.104 174.643 -0.539 RESID 75 (T): CA 58.430 58.430 59.155 -0.725 RESID 75 (T): CB 71.148 71.148 72.213 -1.065 RESID 75 (T): H 7.495 7.495 7.384 0.111 RESID 76 (I): N 123.173 123.173 122.368 0.805 RESID 76 (I): HA 3.722 3.722 3.677 0.045 RESID 76 (I): C 179.258 179.258 177.526 1.732 RESID 76 (I): CA 65.894 65.894 65.848 0.046 RESID 76 (I): CB 37.014 37.014 37.648 -0.634 RESID 76 (I): H 9.386 9.386 8.270 1.116 RESID 77 (D): N 123.849 123.849 120.194 3.655 RESID 77 (D): HA 4.338 4.338 4.272 0.066 RESID 77 (D): C 178.211 178.211 177.489 0.722 RESID 77 (D): CA 58.388 58.388 57.446 0.942 RESID 77 (D): CB 40.090 40.090 40.425 -0.335 RESID 77 (D): H 9.561 9.561 8.028 1.533 RESID 78 (A): N 123.718 123.718 122.052 1.666 RESID 78 (A): HA 4.183 4.183 4.065 0.118 RESID 78 (A): C 180.705 180.705 179.842 0.863 RESID 78 (A): CA 54.837 54.837 54.879 -0.042 RESID 78 (A): CB 18.918 18.918 18.529 0.389 RESID 78 (A): H 8.441 8.441 7.387 1.054 RESID 79 (L): N 121.699 121.699 119.842 1.857 RESID 79 (L): HA 3.955 3.955 4.097 -0.142 RESID 79 (L): C 178.243 178.243 178.910 -0.667 RESID 79 (L): CA 58.153 58.153 57.518 0.635 RESID 79 (L): CB 41.845 41.845 41.130 0.715 RESID 79 (L): H 8.961 8.961 8.494 0.467 RESID 80 (S): N 113.533 113.533 114.888 -1.355 RESID 80 (S): HA 4.477 4.477 4.233 0.244 RESID 80 (S): C 175.479 175.479 176.739 -1.260 RESID 80 (S): CA 58.342 58.342 62.106 -3.764 RESID 80 (S): CB 62.825 62.825 62.441 0.384 RESID 80 (S): H 8.573 8.573 8.986 -0.413 RESID 81 (T): N 117.244 117.244 119.852 -2.608 RESID 81 (T): HA 4.202 4.202 3.898 0.304 RESID 81 (T): C 176.420 176.420 176.559 -0.139 RESID 81 (T): CA 68.943 68.943 66.909 2.034 RESID 81 (T): CB 66.779 66.779 68.366 -1.587 RESID 81 (T): H 7.717 7.717 7.841 -0.124 RESID 82 (A): N 123.805 123.805 123.976 -0.171 RESID 82 (A): HA 4.046 4.046 4.050 -0.004 RESID 82 (A): C 180.264 180.264 179.087 1.177 RESID 82 (A): CA 54.738 54.738 55.059 -0.321 RESID 82 (A): CB 17.419 17.419 18.404 -0.985 RESID 82 (A): H 7.807 7.807 7.936 -0.129 RESID 83 (L): N 118.447 118.447 120.147 -1.700 RESID 83 (L): HA 3.924 3.924 4.052 -0.128 RESID 83 (L): C 178.602 178.602 179.346 -0.744 RESID 83 (L): CA 57.688 57.688 57.611 0.076 RESID 83 (L): CB 42.501 42.501 42.224 0.277 RESID 83 (L): H 8.296 8.296 8.301 -0.005 RESID 84 (V): N 117.009 117.009 118.565 -1.556 RESID 84 (V): HA 3.605 3.605 3.588 0.017 RESID 84 (V): C 177.903 177.903 177.383 0.520 RESID 84 (V): CA 66.418 66.418 65.312 1.106 RESID 84 (V): CB 31.357 31.357 31.770 -0.413 RESID 84 (V): H 7.891 7.891 8.676 -0.785 RESID 85 (A): N 120.913 120.913 122.201 -1.288 RESID 85 (A): HA 4.170 4.170 4.077 0.093 RESID 85 (A): C 179.937 179.937 179.535 0.402 RESID 85 (A): CA 54.618 54.618 55.052 -0.434 RESID 85 (A): CB 18.111 18.111 18.059 0.052 RESID 85 (A): H 7.479 7.479 7.776 -0.297 RESID 86 (E): N 116.850 116.850 117.987 -1.137 RESID 86 (E): HA 4.182 4.182 4.166 0.016 RESID 86 (E): C 178.085 178.085 177.457 0.628 RESID 86 (E): CA 57.388 57.388 58.282 -0.894 RESID 86 (E): CB 29.520 29.520 29.422 0.098 RESID 86 (E): H 7.705 7.705 7.825 -0.120 RESID 87 (L): N 119.107 119.107 117.826 1.281 RESID 87 (L): HA 4.188 4.188 4.378 -0.190 RESID 87 (L): C 177.554 177.554 177.104 0.450 RESID 87 (L): CA 56.027 56.027 54.690 1.337 RESID 87 (L): CB 42.003 42.003 43.124 -1.121 RESID 87 (L): H 7.832 7.832 7.784 0.048 RESID 88 (R): N 119.046 119.046 121.371 -2.325 RESID 88 (R): HA 4.336 4.336 4.241 0.095 RESID 88 (R): C 176.360 176.360 175.483 0.877 RESID 88 (R): CA 56.529 56.529 56.597 -0.068 RESID 88 (R): CB 30.599 30.599 31.004 -0.405 RESID 88 (R): H 7.922 7.922 7.468 0.454 RESID 89 (S): N 116.398 116.398 115.112 1.286 RESID 89 (S): HA 4.441 4.441 4.678 -0.237 RESID 89 (S): C 173.377 173.377 173.151 0.226 RESID 89 (S): CA 58.396 58.396 57.568 0.828 RESID 89 (S): CB 64.055 64.055 64.952 -0.897 RESID 89 (S): H 8.051 8.051 8.370 -0.319 N HA C CA CB H RESID 4 (S): 4.535 0.115 0.565 0.298 1.247 0.393 RESID 5 (D): 1.603 0.114 -2.173 -1.516 0.191 -0.207 RESID 6 (L): 7.335 -0.108 1.093 -0.995 0.199 0.165 RESID 7 (S): 2.948 0.307 0.038 -1.268 1.050 0.402 RESID 8 (T): 1.350 0.154 0.062 -0.507 1.044 -0.337 RESID 9 (A): 1.400 -0.168 0.089 1.408 -0.637 0.576 RESID 10 (P): ----- 0.218 0.171 -0.197 -0.320 ----- RESID 11 (T): -5.709 -0.196 -0.894 -0.144 -0.025 -0.198 RESID 12 (L): -1.397 0.035 0.293 -0.804 0.715 -0.056 RESID 13 (D): -1.928 0.001 -0.768 -0.054 1.051 -0.426 RESID 14 (S): -1.037 0.072 0.687 -0.118 -0.419 0.083 RESID 15 (L): 0.826 -0.065 -0.770 0.403 1.024 0.250 RESID 16 (R): -0.462 -0.015 -0.613 1.611 0.682 -0.005 RESID 17 (V): 0.918 -0.157 0.331 0.473 1.147 -0.275 RESID 18 (W): -1.953 -0.149 1.517 1.959 0.721 -0.336 RESID 19 (L): -1.343 1.466 -0.083 1.020 2.048 1.584 RESID 20 (V): 1.092 -0.226 -0.098 1.537 0.027 0.854 RESID 21 (D): -2.006 -0.109 1.031 -0.042 0.003 -0.929 RESID 22 (C): 2.756 -0.326 1.173 -1.402 -0.209 0.243 RESID 23 (V): -0.012 -0.260 -0.603 1.523 0.926 1.088 RESID 24 (A): -0.910 -0.268 0.362 0.579 -0.849 0.328 RESID 25 (G): 20.932 ----- 1.064 0.153 ----- 0.060 RESID 26 (H): -1.397 0.008 -0.872 0.561 -0.740 -0.191 RESID 27 (L): -1.041 0.018 -0.974 -0.526 -0.794 -0.381 RESID 28 (G): 3.114 ----- -0.260 1.399 ----- -0.505 RESID 29 (L): -1.378 0.317 -0.859 -2.164 3.174 0.409 RESID 30 (D): -0.193 -0.183 1.153 -0.425 -0.226 -0.124 RESID 31 (A): -21.319 -0.319 -0.592 0.347 -0.015 0.371 RESID 32 (A): -2.083 -0.076 0.453 -0.682 -0.173 0.106 RESID 33 (T): -2.318 -0.270 -0.385 1.141 0.798 0.367 RESID 34 (I): -0.749 -0.384 -1.232 -1.032 -1.162 -0.615 RESID 35 (A): -9.392 0.390 0.526 -1.590 1.266 0.227 RESID 36 (T): -1.803 0.311 -1.852 -1.674 -1.299 0.525 RESID 37 (D): -2.025 0.005 -0.870 -2.386 -0.371 0.013 RESID 38 (L): -0.841 0.274 -0.602 -0.158 0.685 -0.860 RESID 39 (P): ----- -0.477 0.925 0.784 -0.246 ----- RESID 40 (L): 4.219 0.280 0.970 -0.772 2.256 0.936 RESID 41 (T): 0.809 0.263 1.586 -0.778 0.286 0.199 RESID 42 (S): 2.224 0.176 -0.881 0.609 -0.147 -0.310 RESID 43 (Y): -0.636 0.222 -0.956 -0.626 1.013 -0.151 RESID 44 (G): 21.360 ----- -0.294 -0.952 ----- -0.310 RESID 45 (L): 2.720 0.329 -1.534 1.817 0.231 -0.191 RESID 46 (D): 4.170 0.211 -0.701 -1.263 0.547 -0.115 RESID 47 (S): -3.517 -0.229 -0.013 0.124 -0.542 -0.138 RESID 48 (V): 1.552 -0.128 1.899 0.985 0.294 -0.575 RESID 49 (Y): 1.108 0.325 0.953 -1.805 1.937 -0.453 RESID 50 (A): -1.672 -0.152 -0.770 1.067 0.625 0.749 RESID 51 (L): -2.032 0.244 0.950 -0.102 -0.266 0.161 RESID 52 (S): 2.443 0.221 0.209 0.361 -0.299 0.238 RESID 53 (I): 0.362 -0.040 -0.230 1.347 1.555 -0.646 RESID 54 (A): -0.453 -0.012 -0.671 0.662 0.054 -0.139 RESID 55 (A): -1.506 0.300 0.908 0.412 -0.244 0.300 RESID 56 (E): 0.334 0.289 0.774 0.528 -0.087 0.047 RESID 57 (L): 3.275 -0.399 -1.252 0.075 0.470 -0.092 RESID 58 (E): 0.807 0.032 0.392 0.923 1.014 0.189 RESID 59 (D): -1.796 0.088 -0.331 0.163 1.188 -0.203 RESID 60 (H): -0.815 -0.000 -0.221 -0.551 -0.318 0.486 RESID 61 (L): -3.330 -0.195 -0.054 0.359 2.302 0.925 RESID 62 (D): 0.219 0.138 -0.534 -0.775 0.051 0.417 RESID 63 (V): -1.655 0.065 0.519 -0.331 -0.286 -0.139 RESID 64 (S): -1.286 -0.087 -0.252 -0.438 -0.238 0.017 RESID 65 (L): 0.135 -0.282 -0.584 -0.561 1.031 0.945 RESID 66 (D): 4.319 -0.199 0.543 -0.562 -0.328 0.223 RESID 67 (P): ----- -0.014 -0.764 -1.002 0.150 ----- RESID 68 (T): -0.767 0.030 -0.328 0.170 0.070 0.200 RESID 69 (L): 1.909 0.218 1.357 0.956 0.567 0.364 RESID 70 (I): -2.837 0.196 -0.990 -2.356 -0.251 -0.107 RESID 71 (W): 2.954 0.066 1.314 0.786 -0.028 -0.065 RESID 72 (D): -2.327 -0.233 -0.521 -0.054 -1.081 0.311 RESID 73 (H): -0.493 -0.106 -2.080 1.184 -0.634 -0.235 RESID 74 (P): ----- 0.297 0.527 1.266 -0.812 ----- RESID 75 (T): 1.532 0.071 -0.539 -0.725 -1.065 0.111 RESID 76 (I): 0.805 0.045 1.732 0.046 -0.634 1.116 RESID 77 (D): 3.655 0.066 0.722 0.942 -0.335 1.533 RESID 78 (A): 1.666 0.118 0.863 -0.042 0.389 1.054 RESID 79 (L): 1.857 -0.142 -0.667 0.635 0.715 0.467 RESID 80 (S): -1.355 0.244 -1.260 -3.764 0.384 -0.413 RESID 81 (T): -2.608 0.304 -0.139 2.034 -1.587 -0.124 RESID 82 (A): -0.171 -0.004 1.177 -0.321 -0.985 -0.129 RESID 83 (L): -1.700 -0.128 -0.744 0.076 0.277 -0.005 RESID 84 (V): -1.556 0.017 0.520 1.106 -0.413 -0.785 RESID 85 (A): -1.288 0.093 0.402 -0.434 0.052 -0.297 RESID 86 (E): -1.137 0.016 0.628 -0.894 0.098 -0.120 RESID 87 (L): 1.281 -0.190 0.450 1.337 -1.121 0.048 RESID 88 (R): -2.325 0.095 0.877 -0.068 -0.405 0.454 RESID 89 (S): 1.286 -0.237 0.226 0.828 -0.897 -0.319 DATA CS_STAT_INFO N RMS: 4.717 ppm Count: 82 Average Difference: -0.210 +/- 4.741 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 90 Average Difference: -0.053 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.879 ppm Count: 87 Average Difference: -0.000 +/- 0.884 ppm DATA CS_STAT_INFO CA RMS: 1.071 ppm Count: 87 Average Difference: 0.010 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 0.894 ppm Count: 84 Average Difference: -0.172 +/- 0.883 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 82 Average Difference: -0.098 +/- 0.498 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.433 4.433 4.331 0.102 RESID 3 (M): C 176.329 176.329 176.221 0.108 RESID 3 (M): CA 55.845 55.845 56.937 -1.092 RESID 3 (M): CB 32.364 32.364 32.861 -0.497 RESID 4 (S): N 116.189 116.189 113.484 2.705 RESID 4 (S): HA 4.405 4.405 4.469 -0.064 RESID 4 (S): C 174.319 174.319 174.044 0.275 RESID 4 (S): CA 58.848 58.848 57.151 1.698 RESID 4 (S): CB 63.741 63.741 62.946 0.795 RESID 4 (S): H 8.371 8.371 7.817 0.554 RESID 5 (D): N 121.631 121.631 123.868 -2.237 RESID 5 (D): HA 4.631 4.631 4.731 -0.100 RESID 5 (D): C 176.127 176.127 176.078 0.049 RESID 5 (D): CA 54.410 54.410 54.593 -0.183 RESID 5 (D): CB 41.073 41.073 40.835 0.238 RESID 5 (D): H 8.350 8.350 8.925 -0.575 RESID 6 (L): N 122.230 122.230 116.618 5.612 RESID 6 (L): HA 4.325 4.325 4.853 -0.528 RESID 6 (L): C 177.530 177.530 176.324 1.206 RESID 6 (L): CA 55.216 55.216 53.592 1.624 RESID 6 (L): CB 41.936 41.936 43.306 -1.370 RESID 6 (L): H 8.136 8.136 7.316 0.820 RESID 7 (S): N 117.472 117.472 113.093 4.379 RESID 7 (S): HA 4.394 4.394 4.735 -0.341 RESID 7 (S): C 174.615 174.615 174.998 -0.383 RESID 7 (S): CA 58.950 58.950 56.935 2.015 RESID 7 (S): CB 63.710 63.710 63.956 -0.246 RESID 7 (S): H 8.407 8.407 8.172 0.235 RESID 8 (T): N 113.875 113.875 114.303 -0.428 RESID 8 (T): HA 4.566 4.566 4.317 0.249 RESID 8 (T): C 173.995 173.995 173.614 0.381 RESID 8 (T): CA 61.772 61.772 61.950 -0.178 RESID 8 (T): CB 69.595 69.595 69.069 0.526 RESID 8 (T): H 7.920 7.920 8.105 -0.185 RESID 9 (A): N 126.484 126.484 123.899 2.585 RESID 9 (A): HA 4.537 4.537 4.653 -0.116 RESID 9 (A): C 174.855 174.855 175.393 -0.538 RESID 9 (A): CA 50.848 50.848 49.894 0.954 RESID 9 (A): CB 18.062 18.062 18.486 -0.424 RESID 9 (A): H 8.177 8.177 7.541 0.636 RESID 10 (P): HA 4.538 4.538 4.405 0.133 RESID 10 (P): C 176.362 176.362 176.357 0.005 RESID 10 (P): CA 62.879 62.879 62.793 0.086 RESID 10 (P): CB 31.840 31.840 32.050 -0.210 RESID 11 (T): N 110.399 110.399 114.417 -4.018 RESID 11 (T): HA 4.399 4.399 4.625 -0.226 RESID 11 (T): C 175.097 175.097 175.996 -0.899 RESID 11 (T): CA 60.273 60.273 60.331 -0.059 RESID 11 (T): CB 71.369 71.369 71.631 -0.262 RESID 11 (T): H 7.945 7.945 8.532 -0.587 RESID 12 (L): N 122.488 122.488 124.174 -1.686 RESID 12 (L): HA 3.922 3.922 3.906 0.016 RESID 12 (L): C 178.399 178.399 178.069 0.330 RESID 12 (L): CA 58.947 58.947 59.547 -0.600 RESID 12 (L): CB 42.006 42.006 41.573 0.433 RESID 12 (L): H 8.802 8.802 8.888 -0.086 RESID 13 (D): N 115.249 115.249 116.919 -1.670 RESID 13 (D): HA 4.406 4.406 4.452 -0.046 RESID 13 (D): C 178.443 178.443 178.752 -0.309 RESID 13 (D): CA 57.507 57.507 57.525 -0.018 RESID 13 (D): CB 40.704 40.704 39.402 1.302 RESID 13 (D): H 8.316 8.316 8.693 -0.377 RESID 14 (S): N 115.362 115.362 116.481 -1.119 RESID 14 (S): HA 4.327 4.327 4.315 0.012 RESID 14 (S): C 177.578 177.578 176.538 1.040 RESID 14 (S): CA 61.326 61.326 61.177 0.149 RESID 14 (S): CB 62.795 62.795 62.918 -0.123 RESID 14 (S): H 7.997 7.997 7.478 0.519 RESID 15 (L): N 125.243 125.243 123.695 1.548 RESID 15 (L): HA 4.354 4.354 4.388 -0.034 RESID 15 (L): C 178.061 178.061 178.982 -0.921 RESID 15 (L): CA 57.951 57.951 57.720 0.231 RESID 15 (L): CB 42.171 42.171 41.546 0.625 RESID 15 (L): H 8.351 8.351 8.704 -0.353 RESID 16 (R): N 119.501 119.501 120.060 -0.559 RESID 16 (R): HA 3.894 3.894 3.896 -0.002 RESID 16 (R): C 177.873 177.873 178.460 -0.587 RESID 16 (R): CA 61.062 61.062 59.553 1.509 RESID 16 (R): CB 30.629 30.629 29.985 0.644 RESID 16 (R): H 8.492 8.492 8.325 0.167 RESID 17 (V): N 116.369 116.369 114.926 1.443 RESID 17 (V): HA 3.625 3.625 3.749 -0.124 RESID 17 (V): C 177.909 177.909 177.614 0.295 RESID 17 (V): CA 66.311 66.311 65.671 0.640 RESID 17 (V): CB 32.004 32.004 31.302 0.702 RESID 17 (V): H 7.669 7.669 7.796 -0.127 RESID 18 (W): N 120.931 120.931 122.268 -1.337 RESID 18 (W): HA 4.105 4.105 4.337 -0.232 RESID 18 (W): C 179.322 179.322 177.326 1.996 RESID 18 (W): CA 62.090 62.090 59.663 2.427 RESID 18 (W): CB 29.281 29.281 28.891 0.390 RESID 18 (W): H 7.897 7.897 8.238 -0.341 RESID 19 (L): N 119.716 119.716 120.919 -1.203 RESID 19 (L): HA 3.792 3.792 2.183 1.609 RESID 19 (L): C 178.608 178.608 178.826 -0.218 RESID 19 (L): CA 58.306 58.306 57.488 0.818 RESID 19 (L): CB 43.542 43.542 41.327 2.215 RESID 19 (L): H 9.081 9.081 7.486 1.595 RESID 20 (V): N 120.030 120.030 118.956 1.074 RESID 20 (V): HA 3.255 3.255 3.488 -0.233 RESID 20 (V): C 177.019 177.019 177.275 -0.256 RESID 20 (V): CA 67.717 67.717 65.988 1.729 RESID 20 (V): CB 31.267 31.267 31.260 0.007 RESID 20 (V): H 8.352 8.352 7.505 0.847 RESID 21 (D): N 118.576 118.576 120.176 -1.600 RESID 21 (D): HA 4.194 4.194 4.264 -0.070 RESID 21 (D): C 179.001 179.001 177.836 1.165 RESID 21 (D): CA 57.423 57.423 57.608 -0.185 RESID 21 (D): CB 40.153 40.153 40.368 -0.215 RESID 21 (D): H 7.483 7.483 8.320 -0.837 RESID 22 (C): N 121.824 121.824 118.653 3.171 RESID 22 (C): HA 3.764 3.764 3.974 -0.210 RESID 22 (C): C 178.089 178.089 176.604 1.485 RESID 22 (C): CA 61.882 61.882 63.711 -1.829 RESID 22 (C): CB 26.883 26.883 27.113 -0.230 RESID 22 (C): H 8.203 8.203 7.770 0.433 RESID 23 (V): N 120.075 120.075 120.640 -0.565 RESID 23 (V): HA 3.355 3.355 3.549 -0.194 RESID 23 (V): C 177.280 177.280 177.490 -0.210 RESID 23 (V): CA 67.315 67.315 67.413 -0.098 RESID 23 (V): CB 31.574 31.574 31.215 0.359 RESID 23 (V): H 8.716 8.716 7.517 1.199 RESID 24 (A): N 121.336 121.336 122.099 -0.763 RESID 24 (A): HA 3.617 3.617 3.835 -0.218 RESID 24 (A): C 180.241 180.241 179.510 0.731 RESID 24 (A): CA 56.165 56.165 55.339 0.827 RESID 24 (A): CB 17.269 17.269 17.977 -0.708 RESID 24 (A): H 8.720 8.720 8.057 0.663 RESID 25 (G): N 127.230 127.230 106.566 20.664 RESID 25 (G): C 176.751 176.751 176.394 0.357 RESID 25 (G): CA 46.725 46.725 46.810 -0.085 RESID 25 (G): H 7.999 7.999 7.856 0.143 RESID 26 (H): N 118.391 118.391 119.430 -1.039 RESID 26 (H): HA 4.320 4.320 4.362 -0.042 RESID 26 (H): C 176.194 176.194 177.139 -0.945 RESID 26 (H): CA 59.195 59.195 58.776 0.419 RESID 26 (H): CB 29.148 29.148 29.967 -0.819 RESID 26 (H): H 7.777 7.777 7.842 -0.065 RESID 27 (L): N 115.175 115.175 117.030 -1.855 RESID 27 (L): HA 4.050 4.050 4.236 -0.186 RESID 27 (L): C 176.896 176.896 178.351 -1.455 RESID 27 (L): CA 54.956 54.956 56.042 -1.086 RESID 27 (L): CB 42.363 42.363 42.775 -0.412 RESID 27 (L): H 7.955 7.955 8.397 -0.442 RESID 28 (G): N 109.489 109.489 106.197 3.292 RESID 28 (G): C 174.510 174.510 174.759 -0.249 RESID 28 (G): CA 46.760 46.760 45.366 1.394 RESID 28 (G): H 7.768 7.768 8.276 -0.508 RESID 29 (L): N 118.747 118.747 120.456 -1.709 RESID 29 (L): HA 4.595 4.595 4.353 0.242 RESID 29 (L): C 175.604 175.604 176.490 -0.886 RESID 29 (L): CA 52.510 52.510 54.612 -2.102 RESID 29 (L): CB 45.600 45.600 42.432 3.168 RESID 29 (L): H 7.883 7.883 7.466 0.417 RESID 30 (D): N 119.300 119.300 119.577 -0.277 RESID 30 (D): HA 4.483 4.483 4.707 -0.224 RESID 30 (D): C 178.020 178.020 177.003 1.017 RESID 30 (D): CA 53.754 53.754 53.834 -0.080 RESID 30 (D): CB 41.508 41.508 42.140 -0.632 RESID 30 (D): H 8.339 8.339 8.413 -0.074 RESID 31 (A): N 107.440 107.440 128.101 -20.661 RESID 31 (A): HA 3.628 3.628 3.967 -0.339 RESID 31 (A): C 178.446 178.446 178.831 -0.385 RESID 31 (A): CA 55.454 55.454 54.979 0.475 RESID 31 (A): CB 18.717 18.717 18.767 -0.050 RESID 31 (A): H 9.073 9.073 8.673 0.400 RESID 32 (A): N 117.027 117.027 118.303 -1.276 RESID 32 (A): HA 4.124 4.124 4.289 -0.165 RESID 32 (A): C 178.812 178.812 178.305 0.507 RESID 32 (A): CA 53.841 53.841 53.922 -0.081 RESID 32 (A): CB 18.597 18.597 18.936 -0.339 RESID 32 (A): H 8.371 8.371 8.173 0.198 RESID 33 (T): N 107.351 107.351 110.074 -2.723 RESID 33 (T): HA 4.314 4.314 4.527 -0.213 RESID 33 (T): C 174.256 174.256 174.525 -0.269 RESID 33 (T): CA 61.934 61.934 61.128 0.806 RESID 33 (T): CB 69.812 69.812 69.759 0.053 RESID 33 (T): H 7.870 7.870 7.581 0.289 RESID 34 (I): N 122.110 122.110 122.194 -0.084 RESID 34 (I): HA 3.641 3.641 4.059 -0.418 RESID 34 (I): C 174.236 174.236 175.881 -1.645 RESID 34 (I): CA 60.686 60.686 62.412 -1.726 RESID 34 (I): CB 36.987 36.987 38.379 -1.392 RESID 34 (I): H 7.006 7.006 7.502 -0.496 RESID 35 (A): N 107.070 107.070 115.722 -8.652 RESID 35 (A): HA 4.763 4.763 4.345 0.418 RESID 35 (A): C 179.475 179.475 178.596 0.879 RESID 35 (A): CA 50.806 50.806 52.968 -2.162 RESID 35 (A): CB 20.294 20.294 18.935 1.359 RESID 35 (A): H 8.445 8.445 8.470 -0.025 RESID 36 (T): N 112.131 112.131 114.908 -2.777 RESID 36 (T): HA 4.124 4.124 3.867 0.257 RESID 36 (T): C 173.072 173.072 174.645 -1.573 RESID 36 (T): CA 64.129 64.129 66.216 -2.087 RESID 36 (T): CB 67.363 67.363 68.474 -1.111 RESID 36 (T): H 9.005 9.005 8.502 0.503 RESID 37 (D): N 116.976 116.976 119.079 -2.103 RESID 37 (D): HA 4.752 4.752 4.812 -0.060 RESID 37 (D): C 175.440 175.440 175.166 0.274 RESID 37 (D): CA 52.265 52.265 53.228 -0.963 RESID 37 (D): CB 40.676 40.676 40.850 -0.174 RESID 37 (D): H 8.599 8.599 8.276 0.323 RESID 38 (L): N 120.576 120.576 120.278 0.298 RESID 38 (L): HA 4.966 4.966 4.816 0.150 RESID 38 (L): C 174.342 174.342 174.512 -0.170 RESID 38 (L): CA 51.765 51.765 51.947 -0.181 RESID 38 (L): CB 43.470 43.470 45.767 -2.297 RESID 38 (L): H 6.888 6.888 8.330 -1.442 RESID 39 (P): HA 4.326 4.326 4.631 -0.305 RESID 39 (P): C 179.463 179.463 178.007 1.456 RESID 39 (P): CA 62.686 62.686 62.063 0.623 RESID 39 (P): CB 32.013 32.013 32.377 -0.364 RESID 40 (L): N 124.956 124.956 116.699 8.257 RESID 40 (L): HA 4.293 4.293 3.608 0.685 RESID 40 (L): C 179.437 179.437 178.213 1.224 RESID 40 (L): CA 57.933 57.933 57.381 0.552 RESID 40 (L): CB 42.555 42.555 40.591 1.964 RESID 40 (L): H 9.138 9.138 7.928 1.210 RESID 41 (T): N 110.392 110.392 111.642 -1.250 RESID 41 (T): HA 4.291 4.291 3.866 0.425 RESID 41 (T): C 178.361 178.361 176.464 1.897 RESID 41 (T): CA 64.361 64.361 65.413 -1.052 RESID 41 (T): CB 68.141 68.141 68.255 -0.114 RESID 41 (T): H 8.111 8.111 8.268 -0.157 RESID 42 (S): N 119.740 119.740 118.981 0.759 RESID 42 (S): HA 4.271 4.271 4.032 0.239 RESID 42 (S): C 174.329 174.329 176.396 -2.067 RESID 42 (S): CA 61.374 61.374 60.746 0.628 RESID 42 (S): CB 62.709 62.709 62.830 -0.121 RESID 42 (S): H 8.185 8.185 7.546 0.639 RESID 43 (Y): N 118.040 118.040 119.759 -1.719 RESID 43 (Y): HA 4.684 4.684 4.363 0.321 RESID 43 (Y): C 175.130 175.130 176.726 -1.596 RESID 43 (Y): CA 57.491 57.491 56.509 0.982 RESID 43 (Y): CB 39.154 39.154 37.867 1.286 RESID 43 (Y): H 7.306 7.306 7.358 -0.052 RESID 44 (G): N 128.440 128.440 107.905 20.535 RESID 44 (G): C 174.473 174.473 174.387 0.086 RESID 44 (G): CA 44.749 44.749 45.733 -0.984 RESID 44 (G): H 7.581 7.581 8.318 -0.737 RESID 45 (L): N 119.632 119.632 117.258 2.374 RESID 45 (L): HA 4.062 4.062 4.324 -0.262 RESID 45 (L): C 174.242 174.242 176.607 -2.365 RESID 45 (L): CA 56.991 56.991 54.910 2.081 RESID 45 (L): CB 42.355 42.355 42.477 -0.122 RESID 45 (L): H 7.186 7.186 7.400 -0.214 RESID 46 (D): N 125.972 125.972 122.331 3.641 RESID 46 (D): HA 4.948 4.948 4.701 0.247 RESID 46 (D): C 176.681 176.681 177.739 -1.058 RESID 46 (D): CA 52.602 52.602 53.862 -1.260 RESID 46 (D): CB 42.627 42.627 42.187 0.440 RESID 46 (D): H 7.639 7.639 8.234 -0.595 RESID 47 (S): N 114.070 114.070 115.557 -1.487 RESID 47 (S): HA 4.258 4.258 4.452 -0.194 RESID 47 (S): C 175.752 175.752 176.634 -0.882 RESID 47 (S): CA 62.092 62.092 61.566 0.526 RESID 47 (S): CB 62.795 62.795 63.415 -0.620 RESID 47 (S): H 8.689 8.689 8.696 -0.007 RESID 48 (V): N 122.568 122.568 116.701 5.867 RESID 48 (V): HA 3.718 3.718 4.003 -0.285 RESID 48 (V): C 179.567 179.567 177.290 2.277 RESID 48 (V): CA 66.184 66.184 64.638 1.546 RESID 48 (V): CB 31.441 31.441 31.083 0.358 RESID 48 (V): H 7.601 7.601 7.978 -0.377 RESID 49 (Y): N 120.689 120.689 121.820 -1.131 RESID 49 (Y): HA 4.449 4.449 4.106 0.343 RESID 49 (Y): C 178.575 178.575 177.156 1.419 RESID 49 (Y): CA 60.553 60.553 61.270 -0.717 RESID 49 (Y): CB 38.878 38.878 37.993 0.885 RESID 49 (Y): H 8.656 8.656 8.090 0.566 RESID 50 (A): N 120.368 120.368 121.768 -1.400 RESID 50 (A): HA 3.755 3.755 3.837 -0.082 RESID 50 (A): C 178.950 178.950 179.349 -0.399 RESID 50 (A): CA 55.923 55.923 55.109 0.814 RESID 50 (A): CB 18.301 18.301 17.593 0.709 RESID 50 (A): H 8.610 8.610 7.901 0.709 RESID 51 (L): N 117.217 117.217 118.592 -1.375 RESID 51 (L): HA 4.087 4.087 3.951 0.136 RESID 51 (L): C 179.836 179.836 178.620 1.216 RESID 51 (L): CA 57.982 57.982 58.309 -0.327 RESID 51 (L): CB 41.649 41.649 41.748 -0.099 RESID 51 (L): H 7.777 7.777 7.732 0.045 RESID 52 (S): N 116.010 116.010 113.911 2.099 RESID 52 (S): HA 4.322 4.322 4.044 0.278 RESID 52 (S): C 177.047 177.047 176.503 0.544 RESID 52 (S): CA 61.819 61.819 61.464 0.355 RESID 52 (S): CB 62.775 62.775 62.822 -0.047 RESID 52 (S): H 7.698 7.698 7.368 0.330 RESID 53 (I): N 122.233 122.233 122.473 -0.240 RESID 53 (I): HA 3.568 3.568 3.752 -0.184 RESID 53 (I): C 177.401 177.401 177.998 -0.597 RESID 53 (I): CA 64.772 64.772 63.925 0.847 RESID 53 (I): CB 37.757 37.757 36.641 1.116 RESID 53 (I): H 8.123 8.123 8.475 -0.352 RESID 54 (A): N 121.615 121.615 122.039 -0.424 RESID 54 (A): HA 3.903 3.903 3.869 0.034 RESID 54 (A): C 178.862 178.862 179.494 -0.632 RESID 54 (A): CA 55.935 55.935 55.363 0.572 RESID 54 (A): CB 17.757 17.757 17.781 -0.024 RESID 54 (A): H 8.237 8.237 8.550 -0.313 RESID 55 (A): N 118.798 118.798 119.515 -0.717 RESID 55 (A): HA 4.294 4.294 3.973 0.321 RESID 55 (A): C 180.737 180.737 179.804 0.933 RESID 55 (A): CA 54.997 54.997 54.874 0.123 RESID 55 (A): CB 18.034 18.034 18.397 -0.363 RESID 55 (A): H 7.852 7.852 7.838 0.014 RESID 56 (E): N 119.441 119.441 119.777 -0.336 RESID 56 (E): HA 4.307 4.307 4.129 0.178 RESID 56 (E): C 180.105 180.105 179.050 1.055 RESID 56 (E): CA 59.537 59.537 59.029 0.508 RESID 56 (E): CB 29.437 29.437 29.627 -0.190 RESID 56 (E): H 7.884 7.884 7.700 0.184 RESID 57 (L): N 121.936 121.936 118.709 3.227 RESID 57 (L): HA 3.921 3.921 4.213 -0.292 RESID 57 (L): C 178.628 178.628 179.390 -0.762 RESID 57 (L): CA 58.266 58.266 58.711 -0.445 RESID 57 (L): CB 42.326 42.326 42.099 0.227 RESID 57 (L): H 8.620 8.620 8.584 0.036 RESID 58 (E): N 119.453 119.453 118.344 1.109 RESID 58 (E): HA 4.021 4.021 4.069 -0.048 RESID 58 (E): C 179.471 179.471 179.245 0.226 RESID 58 (E): CA 59.998 59.998 59.125 0.873 RESID 58 (E): CB 29.703 29.703 28.940 0.763 RESID 58 (E): H 8.481 8.481 8.519 -0.038 RESID 59 (D): N 117.533 117.533 120.419 -2.886 RESID 59 (D): HA 4.475 4.475 4.490 -0.015 RESID 59 (D): C 177.832 177.832 178.866 -1.034 RESID 59 (D): CA 56.730 56.730 57.024 -0.294 RESID 59 (D): CB 41.579 41.579 40.548 1.031 RESID 59 (D): H 7.768 7.768 7.970 -0.202 RESID 60 (H): N 116.220 116.220 118.019 -1.799 RESID 60 (H): HA 4.407 4.407 4.367 0.040 RESID 60 (H): C 175.797 175.797 176.166 -0.369 RESID 60 (H): CA 58.155 58.155 58.551 -0.396 RESID 60 (H): CB 29.910 29.910 29.846 0.064 RESID 60 (H): H 8.276 8.276 7.881 0.395 RESID 61 (L): N 115.186 115.186 117.160 -1.974 RESID 61 (L): HA 4.182 4.182 4.271 -0.089 RESID 61 (L): C 175.794 175.794 176.160 -0.366 RESID 61 (L): CA 54.363 54.363 53.677 0.686 RESID 61 (L): CB 43.226 43.226 40.822 2.404 RESID 61 (L): H 8.210 8.210 7.280 0.930 RESID 62 (D): N 119.028 119.028 119.570 -0.542 RESID 62 (D): HA 4.429 4.429 4.326 0.103 RESID 62 (D): C 174.610 174.610 175.174 -0.564 RESID 62 (D): CA 54.914 54.914 55.722 -0.808 RESID 62 (D): CB 39.379 39.379 39.535 -0.156 RESID 62 (D): H 8.019 8.019 7.661 0.358 RESID 63 (V): N 110.967 110.967 113.097 -2.130 RESID 63 (V): HA 4.526 4.526 4.383 0.143 RESID 63 (V): C 174.227 174.227 173.743 0.484 RESID 63 (V): CA 59.196 59.196 59.297 -0.101 RESID 63 (V): CB 35.518 35.518 35.789 -0.271 RESID 63 (V): H 7.394 7.394 7.932 -0.538 RESID 64 (S): N 116.252 116.252 116.643 -0.391 RESID 64 (S): HA 4.648 4.648 4.813 -0.165 RESID 64 (S): C 174.091 174.091 173.821 0.270 RESID 64 (S): CA 57.416 57.416 57.343 0.073 RESID 64 (S): CB 63.835 63.835 64.040 -0.205 RESID 64 (S): H 8.214 8.214 8.170 0.044 RESID 65 (L): N 125.917 125.917 125.350 0.567 RESID 65 (L): HA 4.548 4.548 4.720 -0.172 RESID 65 (L): C 175.819 175.819 176.129 -0.310 RESID 65 (L): CA 53.530 53.530 53.376 0.154 RESID 65 (L): CB 44.310 44.310 42.741 1.569 RESID 65 (L): H 9.101 9.101 8.034 1.067 RESID 66 (D): N 124.439 124.439 119.729 4.710 RESID 66 (D): HA 4.812 4.812 5.036 -0.224 RESID 66 (D): C 175.761 175.761 175.745 0.016 RESID 66 (D): CA 51.788 51.788 51.805 -0.017 RESID 66 (D): CB 42.170 42.170 43.057 -0.887 RESID 66 (D): H 8.514 8.514 8.321 0.193 RESID 67 (P): HA 4.215 4.215 4.361 -0.146 RESID 67 (P): C 177.725 177.725 178.289 -0.564 RESID 67 (P): CA 64.891 64.891 65.717 -0.826 RESID 67 (P): CB 32.124 32.124 31.870 0.254 RESID 68 (T): N 110.689 110.689 111.803 -1.114 RESID 68 (T): HA 4.340 4.340 4.268 0.072 RESID 68 (T): C 175.675 175.675 176.140 -0.465 RESID 68 (T): CA 64.362 64.362 64.881 -0.519 RESID 68 (T): CB 69.016 69.016 68.737 0.279 RESID 68 (T): H 8.459 8.459 8.296 0.163 RESID 69 (L): N 122.728 122.728 120.606 2.122 RESID 69 (L): HA 4.211 4.211 3.985 0.226 RESID 69 (L): C 178.891 178.891 177.986 0.905 RESID 69 (L): CA 58.293 58.293 57.441 0.852 RESID 69 (L): CB 42.727 42.727 41.623 1.104 RESID 69 (L): H 7.808 7.808 7.627 0.181 RESID 70 (I): N 115.781 115.781 118.619 -2.838 RESID 70 (I): HA 3.728 3.728 3.584 0.144 RESID 70 (I): C 175.998 175.998 178.234 -2.236 RESID 70 (I): CA 63.215 63.215 65.446 -2.231 RESID 70 (I): CB 37.580 37.580 37.685 -0.105 RESID 70 (I): H 7.651 7.651 7.777 -0.126 RESID 71 (W): N 118.548 118.548 118.702 -0.154 RESID 71 (W): HA 4.501 4.501 4.412 0.089 RESID 71 (W): C 177.869 177.869 177.004 0.865 RESID 71 (W): CA 57.874 57.874 58.999 -1.125 RESID 71 (W): CB 29.419 29.419 29.375 0.044 RESID 71 (W): H 7.207 7.207 7.658 -0.451 RESID 72 (D): N 116.858 116.858 119.496 -2.638 RESID 72 (D): HA 4.465 4.465 4.713 -0.248 RESID 72 (D): C 176.148 176.148 176.691 -0.543 RESID 72 (D): CA 55.103 55.103 55.245 -0.142 RESID 72 (D): CB 40.701 40.701 41.806 -1.105 RESID 72 (D): H 8.070 8.070 7.564 0.506 RESID 73 (H): N 116.676 116.676 118.185 -1.509 RESID 73 (H): HA 4.967 4.967 5.012 -0.045 RESID 73 (H): C 171.662 171.662 173.716 -2.054 RESID 73 (H): CA 53.085 53.085 51.927 1.158 RESID 73 (H): CB 28.462 28.462 28.105 0.357 RESID 73 (H): H 7.550 7.550 7.549 0.001 RESID 74 (P): HA 4.744 4.744 4.360 0.384 RESID 74 (P): C 176.973 176.973 176.626 0.347 RESID 74 (P): CA 65.121 65.121 63.808 1.313 RESID 74 (P): CB 31.743 31.743 32.428 -0.685 RESID 75 (T): N 109.710 109.710 109.308 0.402 RESID 75 (T): HA 4.799 4.799 4.793 0.006 RESID 75 (T): C 174.104 174.104 175.203 -1.099 RESID 75 (T): CA 58.430 58.430 59.128 -0.698 RESID 75 (T): CB 71.148 71.148 71.903 -0.755 RESID 75 (T): H 7.495 7.495 7.362 0.133 RESID 76 (I): N 123.173 123.173 122.244 0.929 RESID 76 (I): HA 3.722 3.722 3.762 -0.040 RESID 76 (I): C 179.258 179.258 177.525 1.733 RESID 76 (I): CA 65.894 65.894 63.087 2.808 RESID 76 (I): CB 37.014 37.014 36.488 0.526 RESID 76 (I): H 9.386 9.386 8.510 0.876 RESID 77 (D): N 123.849 123.849 120.170 3.679 RESID 77 (D): HA 4.338 4.338 4.316 0.022 RESID 77 (D): C 178.211 178.211 178.272 -0.061 RESID 77 (D): CA 58.388 58.388 57.759 0.629 RESID 77 (D): CB 40.090 40.090 40.108 -0.018 RESID 77 (D): H 9.561 9.561 7.906 1.655 RESID 78 (A): N 123.718 123.718 122.027 1.691 RESID 78 (A): HA 4.183 4.183 4.074 0.109 RESID 78 (A): C 180.705 180.705 179.684 1.021 RESID 78 (A): CA 54.837 54.837 54.761 0.076 RESID 78 (A): CB 18.918 18.918 18.523 0.396 RESID 78 (A): H 8.441 8.441 7.432 1.009 RESID 79 (L): N 121.699 121.699 120.032 1.667 RESID 79 (L): HA 3.955 3.955 4.090 -0.135 RESID 79 (L): C 178.243 178.243 178.972 -0.729 RESID 79 (L): CA 58.153 58.153 57.615 0.538 RESID 79 (L): CB 41.845 41.845 41.067 0.778 RESID 79 (L): H 8.961 8.961 8.222 0.739 RESID 80 (S): N 113.533 113.533 114.615 -1.082 RESID 80 (S): HA 4.477 4.477 4.211 0.266 RESID 80 (S): C 175.479 175.479 177.062 -1.583 RESID 80 (S): CA 58.342 58.342 62.303 -3.961 RESID 80 (S): CB 62.825 62.825 62.290 0.535 RESID 80 (S): H 8.573 8.573 8.864 -0.291 RESID 81 (T): N 117.244 117.244 119.720 -2.476 RESID 81 (T): HA 4.202 4.202 3.931 0.271 RESID 81 (T): C 176.420 176.420 176.525 -0.105 RESID 81 (T): CA 68.943 68.943 66.554 2.389 RESID 81 (T): CB 66.779 66.779 68.531 -1.752 RESID 81 (T): H 7.717 7.717 7.856 -0.139 RESID 82 (A): N 123.805 123.805 124.109 -0.304 RESID 82 (A): HA 4.046 4.046 4.158 -0.112 RESID 82 (A): C 180.264 180.264 179.297 0.967 RESID 82 (A): CA 54.738 54.738 54.979 -0.241 RESID 82 (A): CB 17.419 17.419 18.212 -0.793 RESID 82 (A): H 7.807 7.807 7.906 -0.099 RESID 83 (L): N 118.447 118.447 119.903 -1.456 RESID 83 (L): HA 3.924 3.924 4.073 -0.149 RESID 83 (L): C 178.602 178.602 179.527 -0.925 RESID 83 (L): CA 57.688 57.688 57.657 0.031 RESID 83 (L): CB 42.501 42.501 42.301 0.200 RESID 83 (L): H 8.296 8.296 8.179 0.117 RESID 84 (V): N 117.009 117.009 118.747 -1.738 RESID 84 (V): HA 3.605 3.605 3.671 -0.066 RESID 84 (V): C 177.903 177.903 176.660 1.243 RESID 84 (V): CA 66.418 66.418 65.227 1.191 RESID 84 (V): CB 31.357 31.357 31.950 -0.593 RESID 84 (V): H 7.891 7.891 8.439 -0.548 RESID 85 (A): N 120.913 120.913 121.682 -0.769 RESID 85 (A): HA 4.170 4.170 4.091 0.079 RESID 85 (A): C 179.937 179.937 178.541 1.396 RESID 85 (A): CA 54.618 54.618 55.020 -0.402 RESID 85 (A): CB 18.111 18.111 18.115 -0.004 RESID 85 (A): H 7.479 7.479 7.515 -0.036 RESID 86 (E): N 116.850 116.850 117.373 -0.523 RESID 86 (E): HA 4.182 4.182 4.160 0.022 RESID 86 (E): C 178.085 178.085 177.485 0.600 RESID 86 (E): CA 57.388 57.388 57.954 -0.566 RESID 86 (E): CB 29.520 29.520 29.618 -0.098 RESID 86 (E): H 7.705 7.705 7.807 -0.102 RESID 87 (L): N 119.107 119.107 115.761 3.346 RESID 87 (L): HA 4.188 4.188 4.381 -0.193 RESID 87 (L): C 177.554 177.554 176.486 1.068 RESID 87 (L): CA 56.027 56.027 54.511 1.516 RESID 87 (L): CB 42.003 42.003 43.283 -1.280 RESID 87 (L): H 7.832 7.832 7.561 0.271 RESID 88 (R): N 119.046 119.046 120.310 -1.264 RESID 88 (R): HA 4.336 4.336 4.151 0.185 RESID 88 (R): C 176.360 176.360 175.628 0.732 RESID 88 (R): CA 56.529 56.529 57.232 -0.703 RESID 88 (R): CB 30.599 30.599 31.044 -0.445 RESID 88 (R): H 7.922 7.922 7.690 0.232 RESID 89 (S): N 116.398 116.398 115.881 0.517 RESID 89 (S): HA 4.441 4.441 4.569 -0.128 RESID 89 (S): C 173.377 173.377 174.140 -0.763 RESID 89 (S): CA 58.396 58.396 57.973 0.423 RESID 89 (S): CB 64.055 64.055 64.612 -0.557 RESID 89 (S): H 8.051 8.051 8.439 -0.388 N HA C CA CB H RESID 4 (S): 2.705 -0.064 0.275 1.698 0.795 0.554 RESID 5 (D): -2.237 -0.100 0.049 -0.183 0.238 -0.575 RESID 6 (L): 5.612 -0.528 1.206 1.624 -1.370 0.820 RESID 7 (S): 4.379 -0.341 -0.383 2.015 -0.246 0.235 RESID 8 (T): -0.428 0.249 0.381 -0.178 0.526 -0.185 RESID 9 (A): 2.585 -0.116 -0.538 0.954 -0.424 0.636 RESID 10 (P): ----- 0.133 0.005 0.086 -0.210 ----- RESID 11 (T): -4.018 -0.226 -0.899 -0.059 -0.262 -0.587 RESID 12 (L): -1.686 0.016 0.330 -0.600 0.433 -0.086 RESID 13 (D): -1.670 -0.046 -0.309 -0.018 1.302 -0.377 RESID 14 (S): -1.119 0.012 1.040 0.149 -0.123 0.519 RESID 15 (L): 1.548 -0.034 -0.921 0.231 0.625 -0.353 RESID 16 (R): -0.559 -0.002 -0.587 1.509 0.644 0.167 RESID 17 (V): 1.443 -0.124 0.295 0.640 0.702 -0.127 RESID 18 (W): -1.337 -0.232 1.996 2.427 0.390 -0.341 RESID 19 (L): -1.203 1.609 -0.218 0.818 2.215 1.595 RESID 20 (V): 1.074 -0.233 -0.256 1.729 0.007 0.847 RESID 21 (D): -1.600 -0.070 1.165 -0.185 -0.215 -0.837 RESID 22 (C): 3.171 -0.210 1.485 -1.829 -0.230 0.433 RESID 23 (V): -0.565 -0.194 -0.210 -0.098 0.359 1.199 RESID 24 (A): -0.763 -0.218 0.731 0.827 -0.708 0.663 RESID 25 (G): 20.664 ----- 0.357 -0.085 ----- 0.143 RESID 26 (H): -1.039 -0.042 -0.945 0.419 -0.819 -0.065 RESID 27 (L): -1.855 -0.186 -1.455 -1.086 -0.412 -0.442 RESID 28 (G): 3.292 ----- -0.249 1.394 ----- -0.508 RESID 29 (L): -1.709 0.242 -0.886 -2.102 3.168 0.417 RESID 30 (D): -0.277 -0.224 1.017 -0.080 -0.632 -0.074 RESID 31 (A): -20.661 -0.339 -0.385 0.475 -0.050 0.400 RESID 32 (A): -1.276 -0.165 0.507 -0.081 -0.339 0.198 RESID 33 (T): -2.723 -0.213 -0.269 0.806 0.053 0.289 RESID 34 (I): -0.084 -0.418 -1.645 -1.726 -1.392 -0.496 RESID 35 (A): -8.652 0.418 0.879 -2.162 1.359 -0.025 RESID 36 (T): -2.777 0.257 -1.573 -2.087 -1.111 0.503 RESID 37 (D): -2.103 -0.060 0.274 -0.963 -0.174 0.323 RESID 38 (L): 0.298 0.150 -0.170 -0.181 -2.297 -1.442 RESID 39 (P): ----- -0.305 1.456 0.623 -0.364 ----- RESID 40 (L): 8.257 0.685 1.224 0.552 1.964 1.210 RESID 41 (T): -1.250 0.425 1.897 -1.052 -0.114 -0.157 RESID 42 (S): 0.759 0.239 -2.067 0.628 -0.121 0.639 RESID 43 (Y): -1.719 0.321 -1.596 0.982 1.286 -0.052 RESID 44 (G): 20.535 ----- 0.086 -0.984 ----- -0.737 RESID 45 (L): 2.374 -0.262 -2.365 2.081 -0.122 -0.214 RESID 46 (D): 3.641 0.247 -1.058 -1.260 0.440 -0.595 RESID 47 (S): -1.487 -0.194 -0.882 0.526 -0.620 -0.007 RESID 48 (V): 5.867 -0.285 2.277 1.546 0.358 -0.377 RESID 49 (Y): -1.131 0.343 1.419 -0.717 0.885 0.566 RESID 50 (A): -1.400 -0.082 -0.399 0.814 0.709 0.709 RESID 51 (L): -1.375 0.136 1.216 -0.327 -0.099 0.045 RESID 52 (S): 2.099 0.278 0.544 0.355 -0.047 0.330 RESID 53 (I): -0.240 -0.184 -0.597 0.847 1.116 -0.352 RESID 54 (A): -0.424 0.034 -0.632 0.572 -0.024 -0.313 RESID 55 (A): -0.717 0.321 0.933 0.123 -0.363 0.014 RESID 56 (E): -0.336 0.178 1.055 0.508 -0.190 0.184 RESID 57 (L): 3.227 -0.292 -0.762 -0.445 0.227 0.036 RESID 58 (E): 1.109 -0.048 0.226 0.873 0.763 -0.038 RESID 59 (D): -2.886 -0.015 -1.034 -0.294 1.031 -0.202 RESID 60 (H): -1.799 0.040 -0.369 -0.396 0.064 0.395 RESID 61 (L): -1.974 -0.089 -0.366 0.686 2.404 0.930 RESID 62 (D): -0.542 0.103 -0.564 -0.808 -0.156 0.358 RESID 63 (V): -2.130 0.143 0.484 -0.101 -0.271 -0.538 RESID 64 (S): -0.391 -0.165 0.270 0.073 -0.205 0.044 RESID 65 (L): 0.567 -0.172 -0.310 0.154 1.569 1.067 RESID 66 (D): 4.710 -0.224 0.016 -0.017 -0.887 0.193 RESID 67 (P): ----- -0.146 -0.564 -0.826 0.254 ----- RESID 68 (T): -1.114 0.072 -0.465 -0.519 0.279 0.163 RESID 69 (L): 2.122 0.226 0.905 0.852 1.104 0.181 RESID 70 (I): -2.838 0.144 -2.236 -2.231 -0.105 -0.126 RESID 71 (W): -0.154 0.089 0.865 -1.125 0.044 -0.451 RESID 72 (D): -2.638 -0.248 -0.543 -0.142 -1.105 0.506 RESID 73 (H): -1.509 -0.045 -2.054 1.158 0.357 0.001 RESID 74 (P): ----- 0.384 0.347 1.313 -0.685 ----- RESID 75 (T): 0.402 0.006 -1.099 -0.698 -0.755 0.133 RESID 76 (I): 0.929 -0.040 1.733 2.808 0.526 0.876 RESID 77 (D): 3.679 0.022 -0.061 0.629 -0.018 1.655 RESID 78 (A): 1.691 0.109 1.021 0.076 0.396 1.009 RESID 79 (L): 1.667 -0.135 -0.729 0.538 0.778 0.739 RESID 80 (S): -1.082 0.266 -1.583 -3.961 0.535 -0.291 RESID 81 (T): -2.476 0.271 -0.105 2.389 -1.752 -0.139 RESID 82 (A): -0.304 -0.112 0.967 -0.241 -0.793 -0.099 RESID 83 (L): -1.456 -0.149 -0.925 0.031 0.200 0.117 RESID 84 (V): -1.738 -0.066 1.243 1.191 -0.593 -0.548 RESID 85 (A): -0.769 0.079 1.396 -0.402 -0.004 -0.036 RESID 86 (E): -0.523 0.022 0.600 -0.566 -0.098 -0.102 RESID 87 (L): 3.346 -0.193 1.068 1.516 -1.280 0.271 RESID 88 (R): -1.264 0.185 0.732 -0.703 -0.445 0.232 RESID 89 (S): 0.517 -0.128 -0.763 0.423 -0.557 -0.388 DATA CS_STAT_INFO N RMS: 4.645 ppm Count: 82 Average Difference: -0.198 +/- 4.669 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 90 Average Difference: -0.031 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 1.013 ppm Count: 87 Average Difference: -0.001 +/- 1.019 ppm DATA CS_STAT_INFO CA RMS: 1.146 ppm Count: 87 Average Difference: -0.116 +/- 1.147 ppm DATA CS_STAT_INFO CB RMS: 0.883 ppm Count: 84 Average Difference: -0.081 +/- 0.884 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 82 Average Difference: -0.125 +/- 0.549 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.433 4.433 4.696 -0.263 RESID 3 (M): C 176.329 176.329 174.918 1.411 RESID 3 (M): CA 55.845 55.845 55.401 0.444 RESID 3 (M): CB 32.364 32.364 33.969 -1.605 RESID 4 (S): N 116.189 116.189 115.671 0.518 RESID 4 (S): HA 4.405 4.405 4.206 0.199 RESID 4 (S): C 174.319 174.319 172.824 1.495 RESID 4 (S): CA 58.848 58.848 58.691 0.157 RESID 4 (S): CB 63.741 63.741 62.974 0.767 RESID 4 (S): H 8.371 8.371 8.276 0.095 RESID 5 (D): N 121.631 121.631 122.619 -0.988 RESID 5 (D): HA 4.631 4.631 4.513 0.118 RESID 5 (D): C 176.127 176.127 175.241 0.886 RESID 5 (D): CA 54.410 54.410 53.932 0.478 RESID 5 (D): CB 41.073 41.073 41.261 -0.188 RESID 5 (D): H 8.350 8.350 8.166 0.184 RESID 6 (L): N 122.230 122.230 120.376 1.854 RESID 6 (L): HA 4.325 4.325 4.280 0.045 RESID 6 (L): C 177.530 177.530 176.227 1.303 RESID 6 (L): CA 55.216 55.216 55.942 -0.726 RESID 6 (L): CB 41.936 41.936 41.921 0.015 RESID 6 (L): H 8.136 8.136 7.868 0.268 RESID 7 (S): N 117.472 117.472 118.338 -0.866 RESID 7 (S): HA 4.394 4.394 4.462 -0.068 RESID 7 (S): C 174.615 174.615 174.752 -0.137 RESID 7 (S): CA 58.950 58.950 58.147 0.804 RESID 7 (S): CB 63.710 63.710 64.057 -0.347 RESID 7 (S): H 8.407 8.407 8.455 -0.048 RESID 8 (T): N 113.875 113.875 111.813 2.062 RESID 8 (T): HA 4.566 4.566 4.314 0.252 RESID 8 (T): C 173.995 173.995 173.666 0.329 RESID 8 (T): CA 61.772 61.772 62.521 -0.749 RESID 8 (T): CB 69.595 69.595 69.304 0.291 RESID 8 (T): H 7.920 7.920 8.031 -0.111 RESID 9 (A): N 126.484 126.484 122.649 3.835 RESID 9 (A): HA 4.537 4.537 4.594 -0.057 RESID 9 (A): C 174.855 174.855 175.256 -0.401 RESID 9 (A): CA 50.848 50.848 50.396 0.452 RESID 9 (A): CB 18.062 18.062 19.210 -1.149 RESID 9 (A): H 8.177 8.177 7.567 0.610 RESID 10 (P): HA 4.538 4.538 4.450 0.088 RESID 10 (P): C 176.362 176.362 176.314 0.048 RESID 10 (P): CA 62.879 62.879 62.739 0.140 RESID 10 (P): CB 31.840 31.840 32.222 -0.382 RESID 11 (T): N 110.399 110.399 114.390 -3.991 RESID 11 (T): HA 4.399 4.399 4.618 -0.219 RESID 11 (T): C 175.097 175.097 175.789 -0.692 RESID 11 (T): CA 60.273 60.273 60.747 -0.474 RESID 11 (T): CB 71.369 71.369 71.814 -0.445 RESID 11 (T): H 7.945 7.945 8.834 -0.889 RESID 12 (L): N 122.488 122.488 124.625 -2.137 RESID 12 (L): HA 3.922 3.922 3.953 -0.031 RESID 12 (L): C 178.399 178.399 178.382 0.017 RESID 12 (L): CA 58.947 58.947 59.829 -0.882 RESID 12 (L): CB 42.006 42.006 41.462 0.545 RESID 12 (L): H 8.802 8.802 8.867 -0.065 RESID 13 (D): N 115.249 115.249 117.416 -2.167 RESID 13 (D): HA 4.406 4.406 4.500 -0.094 RESID 13 (D): C 178.443 178.443 178.694 -0.251 RESID 13 (D): CA 57.507 57.507 57.576 -0.069 RESID 13 (D): CB 40.704 40.704 39.602 1.102 RESID 13 (D): H 8.316 8.316 8.669 -0.353 RESID 14 (S): N 115.362 115.362 116.364 -1.002 RESID 14 (S): HA 4.327 4.327 4.311 0.016 RESID 14 (S): C 177.578 177.578 176.507 1.071 RESID 14 (S): CA 61.326 61.326 61.043 0.283 RESID 14 (S): CB 62.795 62.795 62.714 0.081 RESID 14 (S): H 7.997 7.997 8.221 -0.224 RESID 15 (L): N 125.243 125.243 123.709 1.534 RESID 15 (L): HA 4.354 4.354 4.347 0.007 RESID 15 (L): C 178.061 178.061 178.946 -0.885 RESID 15 (L): CA 57.951 57.951 57.795 0.156 RESID 15 (L): CB 42.171 42.171 41.598 0.573 RESID 15 (L): H 8.351 8.351 8.579 -0.228 RESID 16 (R): N 119.501 119.501 119.828 -0.327 RESID 16 (R): HA 3.894 3.894 3.894 0.000 RESID 16 (R): C 177.873 177.873 178.446 -0.573 RESID 16 (R): CA 61.062 61.062 59.442 1.620 RESID 16 (R): CB 30.629 30.629 29.915 0.714 RESID 16 (R): H 8.492 8.492 8.146 0.346 RESID 17 (V): N 116.369 116.369 115.431 0.938 RESID 17 (V): HA 3.625 3.625 3.760 -0.135 RESID 17 (V): C 177.909 177.909 177.584 0.325 RESID 17 (V): CA 66.311 66.311 65.795 0.516 RESID 17 (V): CB 32.004 32.004 30.824 1.180 RESID 17 (V): H 7.669 7.669 7.908 -0.239 RESID 18 (W): N 120.931 120.931 122.801 -1.870 RESID 18 (W): HA 4.105 4.105 4.307 -0.202 RESID 18 (W): C 179.322 179.322 177.492 1.830 RESID 18 (W): CA 62.090 62.090 60.100 1.990 RESID 18 (W): CB 29.281 29.281 28.691 0.590 RESID 18 (W): H 7.897 7.897 8.228 -0.331 RESID 19 (L): N 119.716 119.716 121.025 -1.309 RESID 19 (L): HA 3.792 3.792 2.235 1.557 RESID 19 (L): C 178.608 178.608 178.687 -0.079 RESID 19 (L): CA 58.306 58.306 57.239 1.067 RESID 19 (L): CB 43.542 43.542 41.426 2.115 RESID 19 (L): H 9.081 9.081 7.334 1.747 RESID 20 (V): N 120.030 120.030 119.100 0.930 RESID 20 (V): HA 3.255 3.255 3.490 -0.235 RESID 20 (V): C 177.019 177.019 177.239 -0.220 RESID 20 (V): CA 67.717 67.717 65.951 1.766 RESID 20 (V): CB 31.267 31.267 31.204 0.063 RESID 20 (V): H 8.352 8.352 7.476 0.876 RESID 21 (D): N 118.576 118.576 120.052 -1.476 RESID 21 (D): HA 4.194 4.194 4.281 -0.087 RESID 21 (D): C 179.001 179.001 178.322 0.679 RESID 21 (D): CA 57.423 57.423 57.090 0.333 RESID 21 (D): CB 40.153 40.153 40.180 -0.027 RESID 21 (D): H 7.483 7.483 8.484 -1.001 RESID 22 (C): N 121.824 121.824 119.110 2.714 RESID 22 (C): HA 3.764 3.764 3.978 -0.214 RESID 22 (C): C 178.089 178.089 176.714 1.375 RESID 22 (C): CA 61.882 61.882 62.224 -0.342 RESID 22 (C): CB 26.883 26.883 26.623 0.260 RESID 22 (C): H 8.203 8.203 7.953 0.250 RESID 23 (V): N 120.075 120.075 120.298 -0.223 RESID 23 (V): HA 3.355 3.355 3.577 -0.222 RESID 23 (V): C 177.280 177.280 177.907 -0.627 RESID 23 (V): CA 67.315 67.315 65.889 1.426 RESID 23 (V): CB 31.574 31.574 30.498 1.076 RESID 23 (V): H 8.716 8.716 7.512 1.204 RESID 24 (A): N 121.336 121.336 122.718 -1.382 RESID 24 (A): HA 3.617 3.617 3.830 -0.213 RESID 24 (A): C 180.241 180.241 179.508 0.733 RESID 24 (A): CA 56.165 56.165 55.366 0.799 RESID 24 (A): CB 17.269 17.269 18.091 -0.822 RESID 24 (A): H 8.720 8.720 8.247 0.473 RESID 25 (G): N 127.230 127.230 106.415 20.815 RESID 25 (G): C 176.751 176.751 176.305 0.446 RESID 25 (G): CA 46.725 46.725 46.871 -0.146 RESID 25 (G): H 7.999 7.999 7.904 0.095 RESID 26 (H): N 118.391 118.391 119.547 -1.156 RESID 26 (H): HA 4.320 4.320 4.372 -0.052 RESID 26 (H): C 176.194 176.194 177.286 -1.092 RESID 26 (H): CA 59.195 59.195 58.357 0.838 RESID 26 (H): CB 29.148 29.148 29.644 -0.496 RESID 26 (H): H 7.777 7.777 7.710 0.067 RESID 27 (L): N 115.175 115.175 116.490 -1.315 RESID 27 (L): HA 4.050 4.050 4.278 -0.228 RESID 27 (L): C 176.896 176.896 178.090 -1.194 RESID 27 (L): CA 54.956 54.956 55.774 -0.818 RESID 27 (L): CB 42.363 42.363 42.872 -0.509 RESID 27 (L): H 7.955 7.955 8.432 -0.477 RESID 28 (G): N 109.489 109.489 106.188 3.301 RESID 28 (G): C 174.510 174.510 174.816 -0.306 RESID 28 (G): CA 46.760 46.760 45.389 1.371 RESID 28 (G): H 7.768 7.768 8.319 -0.551 RESID 29 (L): N 118.747 118.747 120.290 -1.543 RESID 29 (L): HA 4.595 4.595 4.315 0.280 RESID 29 (L): C 175.604 175.604 176.538 -0.934 RESID 29 (L): CA 52.510 52.510 54.640 -2.130 RESID 29 (L): CB 45.600 45.600 42.388 3.212 RESID 29 (L): H 7.883 7.883 7.504 0.379 RESID 30 (D): N 119.300 119.300 119.518 -0.218 RESID 30 (D): HA 4.483 4.483 4.693 -0.210 RESID 30 (D): C 178.020 178.020 176.963 1.057 RESID 30 (D): CA 53.754 53.754 53.992 -0.238 RESID 30 (D): CB 41.508 41.508 41.937 -0.429 RESID 30 (D): H 8.339 8.339 8.505 -0.166 RESID 31 (A): N 107.440 107.440 128.461 -21.021 RESID 31 (A): HA 3.628 3.628 3.963 -0.335 RESID 31 (A): C 178.446 178.446 178.906 -0.460 RESID 31 (A): CA 55.454 55.454 55.002 0.452 RESID 31 (A): CB 18.717 18.717 18.711 0.006 RESID 31 (A): H 9.073 9.073 8.713 0.360 RESID 32 (A): N 117.027 117.027 119.951 -2.924 RESID 32 (A): HA 4.124 4.124 4.223 -0.099 RESID 32 (A): C 178.812 178.812 177.970 0.842 RESID 32 (A): CA 53.841 53.841 54.345 -0.504 RESID 32 (A): CB 18.597 18.597 18.334 0.263 RESID 32 (A): H 8.371 8.371 8.489 -0.118 RESID 33 (T): N 107.351 107.351 109.252 -1.901 RESID 33 (T): HA 4.314 4.314 4.652 -0.338 RESID 33 (T): C 174.256 174.256 174.262 -0.006 RESID 33 (T): CA 61.934 61.934 60.972 0.962 RESID 33 (T): CB 69.812 69.812 69.876 -0.064 RESID 33 (T): H 7.870 7.870 7.566 0.304 RESID 34 (I): N 122.110 122.110 122.773 -0.663 RESID 34 (I): HA 3.641 3.641 4.020 -0.379 RESID 34 (I): C 174.236 174.236 175.254 -1.018 RESID 34 (I): CA 60.686 60.686 61.995 -1.309 RESID 34 (I): CB 36.987 36.987 38.602 -1.615 RESID 34 (I): H 7.006 7.006 7.597 -0.591 RESID 35 (A): N 107.070 107.070 115.130 -8.060 RESID 35 (A): HA 4.763 4.763 4.338 0.425 RESID 35 (A): C 179.475 179.475 178.761 0.714 RESID 35 (A): CA 50.806 50.806 52.860 -2.054 RESID 35 (A): CB 20.294 20.294 18.927 1.367 RESID 35 (A): H 8.445 8.445 8.407 0.038 RESID 36 (T): N 112.131 112.131 115.136 -3.005 RESID 36 (T): HA 4.124 4.124 3.870 0.254 RESID 36 (T): C 173.072 173.072 174.740 -1.668 RESID 36 (T): CA 64.129 64.129 66.052 -1.923 RESID 36 (T): CB 67.363 67.363 68.488 -1.125 RESID 36 (T): H 9.005 9.005 8.504 0.501 RESID 37 (D): N 116.976 116.976 118.809 -1.833 RESID 37 (D): HA 4.752 4.752 4.798 -0.046 RESID 37 (D): C 175.440 175.440 175.218 0.222 RESID 37 (D): CA 52.265 52.265 53.112 -0.847 RESID 37 (D): CB 40.676 40.676 40.975 -0.299 RESID 37 (D): H 8.599 8.599 8.257 0.342 RESID 38 (L): N 120.576 120.576 120.198 0.378 RESID 38 (L): HA 4.966 4.966 4.809 0.157 RESID 38 (L): C 174.342 174.342 174.617 -0.275 RESID 38 (L): CA 51.765 51.765 51.625 0.140 RESID 38 (L): CB 43.470 43.470 45.523 -2.053 RESID 38 (L): H 6.888 6.888 8.282 -1.394 RESID 39 (P): HA 4.326 4.326 4.796 -0.470 RESID 39 (P): C 179.463 179.463 177.877 1.586 RESID 39 (P): CA 62.686 62.686 61.948 0.738 RESID 39 (P): CB 32.013 32.013 32.294 -0.281 RESID 40 (L): N 124.956 124.956 116.320 8.636 RESID 40 (L): HA 4.293 4.293 3.710 0.583 RESID 40 (L): C 179.437 179.437 178.435 1.002 RESID 40 (L): CA 57.933 57.933 57.712 0.221 RESID 40 (L): CB 42.555 42.555 40.184 2.372 RESID 40 (L): H 9.138 9.138 8.039 1.099 RESID 41 (T): N 110.392 110.392 110.679 -0.287 RESID 41 (T): HA 4.291 4.291 3.823 0.468 RESID 41 (T): C 178.361 178.361 176.645 1.716 RESID 41 (T): CA 64.361 64.361 65.614 -1.253 RESID 41 (T): CB 68.141 68.141 67.969 0.172 RESID 41 (T): H 8.111 8.111 8.122 -0.011 RESID 42 (S): N 119.740 119.740 118.046 1.694 RESID 42 (S): HA 4.271 4.271 4.029 0.242 RESID 42 (S): C 174.329 174.329 176.233 -1.904 RESID 42 (S): CA 61.374 61.374 60.992 0.382 RESID 42 (S): CB 62.709 62.709 62.885 -0.175 RESID 42 (S): H 8.185 8.185 7.671 0.514 RESID 43 (Y): N 118.040 118.040 118.460 -0.420 RESID 43 (Y): HA 4.684 4.684 4.333 0.351 RESID 43 (Y): C 175.130 175.130 176.632 -1.502 RESID 43 (Y): CA 57.491 57.491 57.236 0.255 RESID 43 (Y): CB 39.154 39.154 38.052 1.102 RESID 43 (Y): H 7.306 7.306 7.329 -0.023 RESID 44 (G): N 128.440 128.440 107.445 20.995 RESID 44 (G): C 174.473 174.473 174.328 0.145 RESID 44 (G): CA 44.749 44.749 45.776 -1.027 RESID 44 (G): H 7.581 7.581 8.239 -0.658 RESID 45 (L): N 119.632 119.632 117.780 1.852 RESID 45 (L): HA 4.062 4.062 3.872 0.190 RESID 45 (L): C 174.242 174.242 175.985 -1.743 RESID 45 (L): CA 56.991 56.991 54.884 2.107 RESID 45 (L): CB 42.355 42.355 42.146 0.209 RESID 45 (L): H 7.186 7.186 7.220 -0.034 RESID 46 (D): N 125.972 125.972 122.214 3.758 RESID 46 (D): HA 4.948 4.948 4.648 0.300 RESID 46 (D): C 176.681 176.681 177.472 -0.791 RESID 46 (D): CA 52.602 52.602 54.496 -1.894 RESID 46 (D): CB 42.627 42.627 42.380 0.247 RESID 46 (D): H 7.639 7.639 7.877 -0.238 RESID 47 (S): N 114.070 114.070 115.595 -1.525 RESID 47 (S): HA 4.258 4.258 4.434 -0.176 RESID 47 (S): C 175.752 175.752 176.179 -0.427 RESID 47 (S): CA 62.092 62.092 61.334 0.758 RESID 47 (S): CB 62.795 62.795 63.331 -0.536 RESID 47 (S): H 8.689 8.689 8.718 -0.029 RESID 48 (V): N 122.568 122.568 120.786 1.782 RESID 48 (V): HA 3.718 3.718 3.833 -0.115 RESID 48 (V): C 179.567 179.567 177.640 1.927 RESID 48 (V): CA 66.184 66.184 65.276 0.908 RESID 48 (V): CB 31.441 31.441 31.098 0.343 RESID 48 (V): H 7.601 7.601 8.269 -0.668 RESID 49 (Y): N 120.689 120.689 119.278 1.411 RESID 49 (Y): HA 4.449 4.449 4.137 0.312 RESID 49 (Y): C 178.575 178.575 177.466 1.109 RESID 49 (Y): CA 60.553 60.553 61.833 -1.280 RESID 49 (Y): CB 38.878 38.878 36.992 1.886 RESID 49 (Y): H 8.656 8.656 8.176 0.480 RESID 50 (A): N 120.368 120.368 122.525 -2.157 RESID 50 (A): HA 3.755 3.755 3.885 -0.130 RESID 50 (A): C 178.950 178.950 179.695 -0.745 RESID 50 (A): CA 55.923 55.923 55.358 0.566 RESID 50 (A): CB 18.301 18.301 17.675 0.626 RESID 50 (A): H 8.610 8.610 7.886 0.724 RESID 51 (L): N 117.217 117.217 118.475 -1.258 RESID 51 (L): HA 4.087 4.087 3.957 0.130 RESID 51 (L): C 179.836 179.836 178.868 0.968 RESID 51 (L): CA 57.982 57.982 57.879 0.103 RESID 51 (L): CB 41.649 41.649 41.853 -0.204 RESID 51 (L): H 7.777 7.777 7.617 0.160 RESID 52 (S): N 116.010 116.010 114.172 1.838 RESID 52 (S): HA 4.322 4.322 4.096 0.226 RESID 52 (S): C 177.047 177.047 176.721 0.326 RESID 52 (S): CA 61.819 61.819 61.532 0.287 RESID 52 (S): CB 62.775 62.775 63.025 -0.250 RESID 52 (S): H 7.698 7.698 7.427 0.271 RESID 53 (I): N 122.233 122.233 121.938 0.295 RESID 53 (I): HA 3.568 3.568 3.559 0.009 RESID 53 (I): C 177.401 177.401 177.653 -0.252 RESID 53 (I): CA 64.772 64.772 63.339 1.433 RESID 53 (I): CB 37.757 37.757 36.132 1.625 RESID 53 (I): H 8.123 8.123 8.738 -0.615 RESID 54 (A): N 121.615 121.615 122.038 -0.423 RESID 54 (A): HA 3.903 3.903 3.907 -0.004 RESID 54 (A): C 178.862 178.862 179.554 -0.692 RESID 54 (A): CA 55.935 55.935 55.347 0.588 RESID 54 (A): CB 17.757 17.757 17.738 0.020 RESID 54 (A): H 8.237 8.237 8.310 -0.073 RESID 55 (A): N 118.798 118.798 120.709 -1.911 RESID 55 (A): HA 4.294 4.294 3.989 0.305 RESID 55 (A): C 180.737 180.737 179.916 0.821 RESID 55 (A): CA 54.997 54.997 54.715 0.282 RESID 55 (A): CB 18.034 18.034 18.286 -0.252 RESID 55 (A): H 7.852 7.852 7.649 0.203 RESID 56 (E): N 119.441 119.441 118.910 0.531 RESID 56 (E): HA 4.307 4.307 4.108 0.199 RESID 56 (E): C 180.105 180.105 179.030 1.075 RESID 56 (E): CA 59.537 59.537 58.896 0.641 RESID 56 (E): CB 29.437 29.437 29.480 -0.043 RESID 56 (E): H 7.884 7.884 7.896 -0.012 RESID 57 (L): N 121.936 121.936 119.302 2.634 RESID 57 (L): HA 3.921 3.921 3.995 -0.074 RESID 57 (L): C 178.628 178.628 179.407 -0.779 RESID 57 (L): CA 58.266 58.266 58.879 -0.613 RESID 57 (L): CB 42.326 42.326 41.738 0.588 RESID 57 (L): H 8.620 8.620 8.650 -0.030 RESID 58 (E): N 119.453 119.453 119.150 0.303 RESID 58 (E): HA 4.021 4.021 3.918 0.103 RESID 58 (E): C 179.471 179.471 179.187 0.284 RESID 58 (E): CA 59.998 59.998 59.293 0.705 RESID 58 (E): CB 29.703 29.703 28.713 0.990 RESID 58 (E): H 8.481 8.481 8.404 0.077 RESID 59 (D): N 117.533 117.533 119.217 -1.684 RESID 59 (D): HA 4.475 4.475 4.504 -0.029 RESID 59 (D): C 177.832 177.832 177.808 0.024 RESID 59 (D): CA 56.730 56.730 56.540 0.190 RESID 59 (D): CB 41.579 41.579 40.689 0.890 RESID 59 (D): H 7.768 7.768 8.019 -0.251 RESID 60 (H): N 116.220 116.220 116.708 -0.488 RESID 60 (H): HA 4.407 4.407 4.431 -0.024 RESID 60 (H): C 175.797 175.797 176.564 -0.767 RESID 60 (H): CA 58.155 58.155 57.808 0.347 RESID 60 (H): CB 29.910 29.910 30.099 -0.189 RESID 60 (H): H 8.276 8.276 8.205 0.071 RESID 61 (L): N 115.186 115.186 118.772 -3.586 RESID 61 (L): HA 4.182 4.182 4.260 -0.078 RESID 61 (L): C 175.794 175.794 176.621 -0.827 RESID 61 (L): CA 54.363 54.363 54.474 -0.111 RESID 61 (L): CB 43.226 43.226 41.307 1.919 RESID 61 (L): H 8.210 8.210 7.363 0.847 RESID 62 (D): N 119.028 119.028 117.121 1.907 RESID 62 (D): HA 4.429 4.429 4.370 0.059 RESID 62 (D): C 174.610 174.610 174.889 -0.279 RESID 62 (D): CA 54.914 54.914 55.530 -0.616 RESID 62 (D): CB 39.379 39.379 39.250 0.129 RESID 62 (D): H 8.019 8.019 7.735 0.284 RESID 63 (V): N 110.967 110.967 113.041 -2.074 RESID 63 (V): HA 4.526 4.526 4.421 0.105 RESID 63 (V): C 174.227 174.227 174.340 -0.113 RESID 63 (V): CA 59.196 59.196 59.542 -0.346 RESID 63 (V): CB 35.518 35.518 35.487 0.031 RESID 63 (V): H 7.394 7.394 7.899 -0.505 RESID 64 (S): N 116.252 116.252 117.555 -1.303 RESID 64 (S): HA 4.648 4.648 4.689 -0.041 RESID 64 (S): C 174.091 174.091 174.165 -0.074 RESID 64 (S): CA 57.416 57.416 57.231 0.185 RESID 64 (S): CB 63.835 63.835 63.909 -0.074 RESID 64 (S): H 8.214 8.214 8.231 -0.017 RESID 65 (L): N 125.917 125.917 124.858 1.059 RESID 65 (L): HA 4.548 4.548 4.701 -0.153 RESID 65 (L): C 175.819 175.819 176.588 -0.769 RESID 65 (L): CA 53.530 53.530 53.580 -0.050 RESID 65 (L): CB 44.310 44.310 42.594 1.716 RESID 65 (L): H 9.101 9.101 8.122 0.979 RESID 66 (D): N 124.439 124.439 120.216 4.223 RESID 66 (D): HA 4.812 4.812 5.021 -0.209 RESID 66 (D): C 175.761 175.761 175.584 0.177 RESID 66 (D): CA 51.788 51.788 52.107 -0.319 RESID 66 (D): CB 42.170 42.170 42.222 -0.052 RESID 66 (D): H 8.514 8.514 8.348 0.166 RESID 67 (P): HA 4.215 4.215 4.372 -0.157 RESID 67 (P): C 177.725 177.725 178.047 -0.322 RESID 67 (P): CA 64.891 64.891 65.501 -0.610 RESID 67 (P): CB 32.124 32.124 31.938 0.186 RESID 68 (T): N 110.689 110.689 111.021 -0.332 RESID 68 (T): HA 4.340 4.340 4.266 0.074 RESID 68 (T): C 175.675 175.675 176.119 -0.444 RESID 68 (T): CA 64.362 64.362 64.792 -0.430 RESID 68 (T): CB 69.016 69.016 68.121 0.895 RESID 68 (T): H 8.459 8.459 8.389 0.070 RESID 69 (L): N 122.728 122.728 121.184 1.544 RESID 69 (L): HA 4.211 4.211 4.051 0.160 RESID 69 (L): C 178.891 178.891 177.975 0.916 RESID 69 (L): CA 58.293 58.293 57.053 1.240 RESID 69 (L): CB 42.727 42.727 41.874 0.853 RESID 69 (L): H 7.808 7.808 7.449 0.359 RESID 70 (I): N 115.781 115.781 118.427 -2.646 RESID 70 (I): HA 3.728 3.728 3.540 0.188 RESID 70 (I): C 175.998 175.998 177.142 -1.144 RESID 70 (I): CA 63.215 63.215 65.406 -2.191 RESID 70 (I): CB 37.580 37.580 37.776 -0.196 RESID 70 (I): H 7.651 7.651 7.431 0.220 RESID 71 (W): N 118.548 118.548 115.880 2.668 RESID 71 (W): HA 4.501 4.501 4.403 0.098 RESID 71 (W): C 177.869 177.869 176.739 1.130 RESID 71 (W): CA 57.874 57.874 57.525 0.349 RESID 71 (W): CB 29.419 29.419 29.402 0.017 RESID 71 (W): H 7.207 7.207 7.341 -0.134 RESID 72 (D): N 116.858 116.858 118.149 -1.291 RESID 72 (D): HA 4.465 4.465 4.695 -0.230 RESID 72 (D): C 176.148 176.148 176.823 -0.675 RESID 72 (D): CA 55.103 55.103 55.295 -0.192 RESID 72 (D): CB 40.701 40.701 41.774 -1.073 RESID 72 (D): H 8.070 8.070 7.864 0.206 RESID 73 (H): N 116.676 116.676 117.240 -0.564 RESID 73 (H): HA 4.967 4.967 5.060 -0.093 RESID 73 (H): C 171.662 171.662 173.783 -2.121 RESID 73 (H): CA 53.085 53.085 51.892 1.193 RESID 73 (H): CB 28.462 28.462 29.135 -0.673 RESID 73 (H): H 7.550 7.550 7.856 -0.306 RESID 74 (P): HA 4.744 4.744 4.409 0.335 RESID 74 (P): C 176.973 176.973 176.634 0.339 RESID 74 (P): CA 65.121 65.121 63.730 1.391 RESID 74 (P): CB 31.743 31.743 32.542 -0.799 RESID 75 (T): N 109.710 109.710 107.826 1.884 RESID 75 (T): HA 4.799 4.799 4.772 0.027 RESID 75 (T): C 174.104 174.104 174.972 -0.868 RESID 75 (T): CA 58.430 58.430 59.074 -0.644 RESID 75 (T): CB 71.148 71.148 72.185 -1.037 RESID 75 (T): H 7.495 7.495 7.300 0.196 RESID 76 (I): N 123.173 123.173 122.401 0.772 RESID 76 (I): HA 3.722 3.722 3.696 0.026 RESID 76 (I): C 179.258 179.258 177.381 1.877 RESID 76 (I): CA 65.894 65.894 65.843 0.051 RESID 76 (I): CB 37.014 37.014 37.669 -0.655 RESID 76 (I): H 9.386 9.386 8.790 0.596 RESID 77 (D): N 123.849 123.849 119.940 3.909 RESID 77 (D): HA 4.338 4.338 4.234 0.104 RESID 77 (D): C 178.211 178.211 177.578 0.633 RESID 77 (D): CA 58.388 58.388 57.524 0.864 RESID 77 (D): CB 40.090 40.090 40.440 -0.350 RESID 77 (D): H 9.561 9.561 8.295 1.266 RESID 78 (A): N 123.718 123.718 121.961 1.757 RESID 78 (A): HA 4.183 4.183 4.069 0.114 RESID 78 (A): C 180.705 180.705 179.813 0.892 RESID 78 (A): CA 54.837 54.837 54.766 0.071 RESID 78 (A): CB 18.918 18.918 18.527 0.390 RESID 78 (A): H 8.441 8.441 7.444 0.997 RESID 79 (L): N 121.699 121.699 120.027 1.672 RESID 79 (L): HA 3.955 3.955 4.104 -0.149 RESID 79 (L): C 178.243 178.243 179.007 -0.764 RESID 79 (L): CA 58.153 58.153 57.474 0.679 RESID 79 (L): CB 41.845 41.845 40.782 1.063 RESID 79 (L): H 8.961 8.961 8.497 0.464 RESID 80 (S): N 113.533 113.533 114.352 -0.819 RESID 80 (S): HA 4.477 4.477 4.271 0.206 RESID 80 (S): C 175.479 175.479 176.882 -1.403 RESID 80 (S): CA 58.342 58.342 62.148 -3.807 RESID 80 (S): CB 62.825 62.825 62.984 -0.159 RESID 80 (S): H 8.573 8.573 9.041 -0.468 RESID 81 (T): N 117.244 117.244 118.712 -1.468 RESID 81 (T): HA 4.202 4.202 3.939 0.263 RESID 81 (T): C 176.420 176.420 176.543 -0.123 RESID 81 (T): CA 68.943 68.943 66.652 2.291 RESID 81 (T): CB 66.779 66.779 68.646 -1.867 RESID 81 (T): H 7.717 7.717 7.903 -0.186 RESID 82 (A): N 123.805 123.805 124.245 -0.440 RESID 82 (A): HA 4.046 4.046 4.136 -0.090 RESID 82 (A): C 180.264 180.264 179.524 0.740 RESID 82 (A): CA 54.738 54.738 54.926 -0.188 RESID 82 (A): CB 17.419 17.419 18.047 -0.628 RESID 82 (A): H 7.807 7.807 8.080 -0.273 RESID 83 (L): N 118.447 118.447 119.935 -1.488 RESID 83 (L): HA 3.924 3.924 4.052 -0.128 RESID 83 (L): C 178.602 178.602 178.822 -0.220 RESID 83 (L): CA 57.688 57.688 57.658 0.030 RESID 83 (L): CB 42.501 42.501 42.339 0.162 RESID 83 (L): H 8.296 8.296 8.176 0.120 RESID 84 (V): N 117.009 117.009 117.524 -0.515 RESID 84 (V): HA 3.605 3.605 3.730 -0.125 RESID 84 (V): C 177.903 177.903 176.860 1.043 RESID 84 (V): CA 66.418 66.418 64.733 1.685 RESID 84 (V): CB 31.357 31.357 32.133 -0.776 RESID 84 (V): H 7.891 7.891 8.101 -0.210 RESID 85 (A): N 120.913 120.913 122.004 -1.091 RESID 85 (A): HA 4.170 4.170 4.100 0.070 RESID 85 (A): C 179.937 179.937 179.020 0.917 RESID 85 (A): CA 54.618 54.618 54.632 -0.014 RESID 85 (A): CB 18.111 18.111 18.073 0.038 RESID 85 (A): H 7.479 7.479 7.576 -0.097 RESID 86 (E): N 116.850 116.850 118.680 -1.830 RESID 86 (E): HA 4.182 4.182 4.066 0.116 RESID 86 (E): C 178.085 178.085 178.027 0.058 RESID 86 (E): CA 57.388 57.388 58.663 -1.275 RESID 86 (E): CB 29.520 29.520 29.542 -0.022 RESID 86 (E): H 7.705 7.705 7.909 -0.204 RESID 87 (L): N 119.107 119.107 116.783 2.324 RESID 87 (L): HA 4.188 4.188 4.433 -0.245 RESID 87 (L): C 177.554 177.554 177.618 -0.064 RESID 87 (L): CA 56.027 56.027 54.732 1.295 RESID 87 (L): CB 42.003 42.003 42.631 -0.628 RESID 87 (L): H 7.832 7.832 7.864 -0.032 RESID 88 (R): N 119.046 119.046 118.992 0.054 RESID 88 (R): HA 4.336 4.336 3.972 0.364 RESID 88 (R): C 176.360 176.360 176.777 -0.417 RESID 88 (R): CA 56.529 56.529 58.860 -2.331 RESID 88 (R): CB 30.599 30.599 28.214 2.385 RESID 88 (R): H 7.922 7.922 8.475 -0.553 RESID 89 (S): N 116.398 116.398 116.162 0.236 RESID 89 (S): HA 4.441 4.441 4.460 -0.019 RESID 89 (S): C 173.377 173.377 175.150 -1.773 RESID 89 (S): CA 58.396 58.396 58.791 -0.396 RESID 89 (S): CB 64.055 64.055 63.916 0.139 RESID 89 (S): H 8.051 8.051 8.329 -0.278 N HA C CA CB H RESID 4 (S): 0.518 0.199 1.495 0.157 0.767 0.095 RESID 5 (D): -0.988 0.118 0.886 0.478 -0.188 0.184 RESID 6 (L): 1.854 0.045 1.303 -0.726 0.015 0.268 RESID 7 (S): -0.866 -0.068 -0.137 0.804 -0.347 -0.048 RESID 8 (T): 2.062 0.252 0.329 -0.749 0.291 -0.111 RESID 9 (A): 3.835 -0.057 -0.401 0.452 -1.149 0.610 RESID 10 (P): ----- 0.088 0.048 0.140 -0.382 ----- RESID 11 (T): -3.991 -0.219 -0.692 -0.474 -0.445 -0.889 RESID 12 (L): -2.137 -0.031 0.017 -0.882 0.545 -0.065 RESID 13 (D): -2.167 -0.094 -0.251 -0.069 1.102 -0.353 RESID 14 (S): -1.002 0.016 1.071 0.283 0.081 -0.224 RESID 15 (L): 1.534 0.007 -0.885 0.156 0.573 -0.228 RESID 16 (R): -0.327 0.000 -0.573 1.620 0.714 0.346 RESID 17 (V): 0.938 -0.135 0.325 0.516 1.180 -0.239 RESID 18 (W): -1.870 -0.202 1.830 1.990 0.590 -0.331 RESID 19 (L): -1.309 1.557 -0.079 1.067 2.115 1.747 RESID 20 (V): 0.930 -0.235 -0.220 1.766 0.063 0.876 RESID 21 (D): -1.476 -0.087 0.679 0.333 -0.027 -1.001 RESID 22 (C): 2.714 -0.214 1.375 -0.342 0.260 0.250 RESID 23 (V): -0.223 -0.222 -0.627 1.426 1.076 1.204 RESID 24 (A): -1.382 -0.213 0.733 0.799 -0.822 0.473 RESID 25 (G): 20.815 ----- 0.446 -0.146 ----- 0.095 RESID 26 (H): -1.156 -0.052 -1.092 0.838 -0.496 0.067 RESID 27 (L): -1.315 -0.228 -1.194 -0.818 -0.509 -0.477 RESID 28 (G): 3.301 ----- -0.306 1.371 ----- -0.551 RESID 29 (L): -1.543 0.280 -0.934 -2.130 3.212 0.379 RESID 30 (D): -0.218 -0.210 1.057 -0.238 -0.429 -0.166 RESID 31 (A): -21.021 -0.335 -0.460 0.452 0.006 0.360 RESID 32 (A): -2.924 -0.099 0.842 -0.504 0.263 -0.118 RESID 33 (T): -1.901 -0.338 -0.006 0.962 -0.064 0.304 RESID 34 (I): -0.663 -0.379 -1.018 -1.309 -1.615 -0.591 RESID 35 (A): -8.060 0.425 0.714 -2.054 1.367 0.038 RESID 36 (T): -3.005 0.254 -1.668 -1.923 -1.125 0.501 RESID 37 (D): -1.833 -0.046 0.222 -0.847 -0.299 0.342 RESID 38 (L): 0.378 0.157 -0.275 0.140 -2.053 -1.394 RESID 39 (P): ----- -0.470 1.586 0.738 -0.281 ----- RESID 40 (L): 8.636 0.583 1.002 0.221 2.372 1.099 RESID 41 (T): -0.287 0.468 1.716 -1.253 0.172 -0.011 RESID 42 (S): 1.694 0.242 -1.904 0.382 -0.175 0.514 RESID 43 (Y): -0.420 0.351 -1.502 0.255 1.102 -0.023 RESID 44 (G): 20.995 ----- 0.145 -1.027 ----- -0.658 RESID 45 (L): 1.852 0.190 -1.743 2.107 0.209 -0.034 RESID 46 (D): 3.758 0.300 -0.791 -1.894 0.247 -0.238 RESID 47 (S): -1.525 -0.176 -0.427 0.758 -0.536 -0.029 RESID 48 (V): 1.782 -0.115 1.927 0.908 0.343 -0.668 RESID 49 (Y): 1.411 0.312 1.109 -1.280 1.886 0.480 RESID 50 (A): -2.157 -0.130 -0.745 0.566 0.626 0.724 RESID 51 (L): -1.258 0.130 0.968 0.103 -0.204 0.160 RESID 52 (S): 1.838 0.226 0.326 0.287 -0.250 0.271 RESID 53 (I): 0.295 0.009 -0.252 1.433 1.625 -0.615 RESID 54 (A): -0.423 -0.004 -0.692 0.588 0.020 -0.073 RESID 55 (A): -1.911 0.305 0.821 0.282 -0.252 0.203 RESID 56 (E): 0.531 0.199 1.075 0.641 -0.043 -0.012 RESID 57 (L): 2.634 -0.074 -0.779 -0.613 0.588 -0.030 RESID 58 (E): 0.303 0.103 0.284 0.705 0.990 0.077 RESID 59 (D): -1.684 -0.029 0.024 0.190 0.890 -0.251 RESID 60 (H): -0.488 -0.024 -0.767 0.347 -0.189 0.071 RESID 61 (L): -3.586 -0.078 -0.827 -0.111 1.919 0.847 RESID 62 (D): 1.907 0.059 -0.279 -0.616 0.129 0.284 RESID 63 (V): -2.074 0.105 -0.113 -0.346 0.031 -0.505 RESID 64 (S): -1.303 -0.041 -0.074 0.185 -0.074 -0.017 RESID 65 (L): 1.059 -0.153 -0.769 -0.050 1.716 0.979 RESID 66 (D): 4.223 -0.209 0.177 -0.319 -0.052 0.166 RESID 67 (P): ----- -0.157 -0.322 -0.610 0.186 ----- RESID 68 (T): -0.332 0.074 -0.444 -0.430 0.895 0.070 RESID 69 (L): 1.544 0.160 0.916 1.240 0.853 0.359 RESID 70 (I): -2.646 0.188 -1.144 -2.191 -0.196 0.220 RESID 71 (W): 2.668 0.098 1.130 0.349 0.017 -0.134 RESID 72 (D): -1.291 -0.230 -0.675 -0.192 -1.073 0.206 RESID 73 (H): -0.564 -0.093 -2.121 1.193 -0.673 -0.306 RESID 74 (P): ----- 0.335 0.339 1.391 -0.799 ----- RESID 75 (T): 1.884 0.027 -0.868 -0.644 -1.037 0.196 RESID 76 (I): 0.772 0.026 1.877 0.051 -0.655 0.596 RESID 77 (D): 3.909 0.104 0.633 0.864 -0.350 1.266 RESID 78 (A): 1.757 0.114 0.892 0.071 0.390 0.997 RESID 79 (L): 1.672 -0.149 -0.764 0.679 1.063 0.464 RESID 80 (S): -0.819 0.206 -1.403 -3.807 -0.159 -0.468 RESID 81 (T): -1.468 0.263 -0.123 2.291 -1.867 -0.186 RESID 82 (A): -0.440 -0.090 0.740 -0.188 -0.628 -0.273 RESID 83 (L): -1.488 -0.128 -0.220 0.030 0.162 0.120 RESID 84 (V): -0.515 -0.125 1.043 1.685 -0.776 -0.210 RESID 85 (A): -1.091 0.070 0.917 -0.014 0.038 -0.097 RESID 86 (E): -1.830 0.116 0.058 -1.275 -0.022 -0.204 RESID 87 (L): 2.324 -0.245 -0.064 1.295 -0.628 -0.032 RESID 88 (R): 0.054 0.364 -0.417 -2.331 2.385 -0.553 RESID 89 (S): 0.236 -0.019 -1.773 -0.396 0.139 -0.278 DATA CS_STAT_INFO N RMS: 4.582 ppm Count: 82 Average Difference: -0.215 +/- 4.605 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 90 Average Difference: -0.055 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.943 ppm Count: 87 Average Difference: -0.019 +/- 0.948 ppm DATA CS_STAT_INFO CA RMS: 1.073 ppm Count: 87 Average Difference: -0.060 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 0.958 ppm Count: 84 Average Difference: -0.152 +/- 0.952 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 82 Average Difference: -0.071 +/- 0.518 ppm