For BMRB entry 25577: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.357 124.357 124.253 0.104 RESID 2 (A): HA 4.216 4.216 4.567 -0.351 RESID 2 (A): C 177.451 177.451 176.639 0.812 RESID 2 (A): CA 52.851 52.851 53.196 -0.345 RESID 2 (A): CB 19.301 19.301 20.017 -0.716 RESID 2 (A): H 8.017 8.017 8.740 -0.723 RESID 3 (D): N 119.185 119.185 117.233 1.952 RESID 3 (D): HA 4.542 4.542 4.684 -0.142 RESID 3 (D): C 176.037 176.037 177.185 -1.148 RESID 3 (D): CA 54.302 54.302 54.643 -0.341 RESID 3 (D): CB 41.156 41.156 41.247 -0.091 RESID 3 (D): H 8.240 8.240 8.211 0.029 RESID 4 (E): N 121.096 121.096 118.383 2.713 RESID 4 (E): HA 4.231 4.231 4.414 -0.183 RESID 4 (E): C 176.194 176.194 175.944 0.250 RESID 4 (E): CA 56.263 56.263 57.183 -0.920 RESID 4 (E): CB 30.430 30.430 30.204 0.226 RESID 4 (E): H 8.208 8.208 8.168 0.040 RESID 5 (K): N 123.984 123.984 120.713 3.271 RESID 5 (K): HA 4.385 4.385 4.745 -0.360 RESID 5 (K): C 174.358 174.358 173.938 0.420 RESID 5 (K): CA 54.128 54.128 53.724 0.404 RESID 5 (K): CB 32.221 32.221 33.372 -1.151 RESID 5 (K): H 8.327 8.327 8.245 0.082 RESID 6 (P): HA 4.381 4.381 4.891 -0.510 RESID 6 (P): C 176.951 176.951 177.365 -0.414 RESID 6 (P): CA 63.660 63.660 62.267 1.393 RESID 6 (P): CB 32.022 32.022 32.749 -0.727 RESID 7 (K): N 122.482 122.482 120.921 1.561 RESID 7 (K): HA 4.222 4.222 4.034 0.188 RESID 7 (K): C 176.743 176.743 177.753 -1.010 RESID 7 (K): CA 56.395 56.395 57.936 -1.541 RESID 7 (K): CB 32.923 32.923 32.125 0.798 RESID 7 (K): H 8.534 8.534 8.686 -0.152 RESID 8 (E): N 122.135 122.135 120.236 1.899 RESID 8 (E): HA 4.228 4.228 4.194 0.034 RESID 8 (E): C 176.850 176.850 178.375 -1.525 RESID 8 (E): CA 56.473 56.473 57.909 -1.436 RESID 8 (E): CB 30.307 30.307 29.635 0.672 RESID 8 (E): H 8.496 8.496 8.038 0.458 RESID 9 (G): N 110.369 110.369 107.857 2.512 RESID 9 (G): C 173.903 173.903 173.822 0.081 RESID 9 (G): CA 45.244 45.244 45.161 0.083 RESID 9 (G): H 8.479 8.479 8.412 0.067 RESID 10 (V): N 119.650 119.650 122.159 -2.509 RESID 10 (V): HA 4.066 4.066 4.111 -0.045 RESID 10 (V): C 176.228 176.228 175.676 0.552 RESID 10 (V): CA 62.286 62.286 62.330 -0.044 RESID 10 (V): CB 32.727 32.727 32.951 -0.224 RESID 10 (V): H 7.990 7.990 7.490 0.500 RESID 11 (K): N 126.003 126.003 125.947 0.056 RESID 11 (K): HA 4.389 4.389 4.282 0.107 RESID 11 (K): C 176.694 176.694 176.306 0.388 RESID 11 (K): CA 56.141 56.141 56.350 -0.209 RESID 11 (K): CB 32.958 32.958 32.731 0.227 RESID 11 (K): H 8.543 8.543 8.306 0.237 RESID 12 (T): N 116.466 116.466 117.478 -1.012 RESID 12 (T): HA 4.262 4.262 4.153 0.109 RESID 12 (T): C 174.495 174.495 174.096 0.399 RESID 12 (T): CA 61.914 61.914 63.033 -1.119 RESID 12 (T): CB 69.737 69.737 67.779 1.958 RESID 12 (T): H 8.269 8.269 8.362 -0.093 RESID 13 (E): N 123.263 123.263 125.454 -2.191 RESID 13 (E): HA 4.260 4.260 4.362 -0.102 RESID 13 (E): C 175.984 175.984 176.209 -0.225 RESID 13 (E): CA 56.475 56.475 55.063 1.412 RESID 13 (E): CB 30.476 30.476 31.317 -0.841 RESID 13 (E): H 8.520 8.520 8.084 0.436 RESID 14 (N): N 120.049 120.049 120.825 -0.776 RESID 14 (N): HA 4.922 4.922 4.782 0.140 RESID 14 (N): C 174.762 174.762 174.926 -0.164 RESID 14 (N): CA 52.976 52.976 53.059 -0.083 RESID 14 (N): CB 38.747 38.747 39.358 -0.612 RESID 14 (N): H 8.544 8.544 8.652 -0.108 RESID 15 (N): N 120.520 120.520 119.556 0.964 RESID 15 (N): HA 4.638 4.638 4.646 -0.008 RESID 15 (N): C 174.866 174.866 174.164 0.702 RESID 15 (N): CA 53.310 53.310 53.259 0.051 RESID 15 (N): CB 39.038 39.038 37.818 1.220 RESID 15 (N): H 8.640 8.640 8.703 -0.063 RESID 16 (D): N 119.777 119.777 124.521 -4.744 RESID 16 (D): HA 4.560 4.560 4.853 -0.293 RESID 16 (D): C 175.853 175.853 174.924 0.929 RESID 16 (D): CA 54.473 54.473 52.897 1.576 RESID 16 (D): CB 40.958 40.958 40.251 0.707 RESID 16 (D): H 8.351 8.351 8.318 0.033 RESID 17 (H): N 117.026 117.026 119.211 -2.185 RESID 17 (H): HA 4.814 4.814 5.123 -0.309 RESID 17 (H): C 174.959 174.959 173.971 0.988 RESID 17 (H): CA 57.197 57.197 54.630 2.567 RESID 17 (H): CB 32.020 32.020 32.429 -0.409 RESID 17 (H): H 8.181 8.181 7.940 0.241 RESID 18 (I): N 117.742 117.742 116.050 1.692 RESID 18 (I): HA 4.597 4.597 4.494 0.103 RESID 18 (I): C 172.756 172.756 174.214 -1.458 RESID 18 (I): CA 59.776 59.776 59.095 0.681 RESID 18 (I): CB 42.222 42.222 41.987 0.235 RESID 18 (I): H 9.123 9.123 8.996 0.127 RESID 19 (N): N 122.452 122.452 121.489 0.963 RESID 19 (N): HA 5.438 5.438 5.181 0.257 RESID 19 (N): C 174.654 174.654 174.633 0.021 RESID 19 (N): CA 52.270 52.270 52.550 -0.280 RESID 19 (N): CB 40.286 40.286 39.276 1.010 RESID 19 (N): H 8.999 8.999 8.571 0.428 RESID 20 (L): N 123.320 123.320 124.913 -1.593 RESID 20 (L): HA 5.076 5.076 4.858 0.218 RESID 20 (L): C 175.761 175.761 176.032 -0.271 RESID 20 (L): CA 52.915 52.915 53.028 -0.113 RESID 20 (L): CB 46.773 46.773 42.665 4.108 RESID 20 (L): H 9.035 9.035 9.411 -0.376 RESID 21 (K): N 120.598 120.598 124.872 -4.274 RESID 21 (K): HA 4.879 4.879 5.155 -0.276 RESID 21 (K): C 175.198 175.198 174.991 0.207 RESID 21 (K): CA 55.039 55.039 54.830 0.209 RESID 21 (K): CB 34.531 34.531 35.793 -1.262 RESID 21 (K): H 8.638 8.638 9.010 -0.372 RESID 22 (V): N 121.555 121.555 125.422 -3.867 RESID 22 (V): HA 4.888 4.888 4.516 0.372 RESID 22 (V): C 175.437 175.437 173.847 1.590 RESID 22 (V): CA 61.217 61.217 61.259 -0.042 RESID 22 (V): CB 32.552 32.552 33.522 -0.970 RESID 22 (V): H 9.184 9.184 9.367 -0.183 RESID 23 (A): N 133.027 133.027 130.169 2.858 RESID 23 (A): HA 5.249 5.249 5.154 0.095 RESID 23 (A): C 176.917 176.917 176.224 0.693 RESID 23 (A): CA 50.781 50.781 50.292 0.489 RESID 23 (A): CB 21.085 21.085 21.915 -0.830 RESID 23 (A): H 9.295 9.295 9.058 0.237 RESID 24 (G): N 109.945 109.945 110.890 -0.945 RESID 24 (G): C 175.915 175.915 175.115 0.800 RESID 24 (G): CA 43.805 43.805 43.561 0.244 RESID 24 (G): H 8.617 8.617 9.083 -0.466 RESID 25 (Q): N 120.801 120.801 123.638 -2.837 RESID 25 (Q): HA 4.149 4.149 3.951 0.198 RESID 25 (Q): C 175.932 175.932 176.642 -0.710 RESID 25 (Q): CA 57.766 57.766 57.413 0.353 RESID 25 (Q): CB 28.730 28.730 28.114 0.615 RESID 25 (Q): H 9.023 9.023 8.379 0.644 RESID 26 (D): N 116.965 116.965 118.816 -1.851 RESID 26 (D): HA 4.492 4.492 4.484 0.009 RESID 26 (D): C 176.827 176.827 177.278 -0.451 RESID 26 (D): CA 53.178 53.178 54.278 -1.100 RESID 26 (D): CB 40.072 40.072 41.104 -1.032 RESID 26 (D): H 8.293 8.293 8.030 0.263 RESID 27 (G): N 108.378 108.378 107.879 0.499 RESID 27 (G): C 174.270 174.270 174.257 0.013 RESID 27 (G): CA 45.234 45.234 45.074 0.160 RESID 27 (G): H 7.894 7.894 8.027 -0.133 RESID 28 (S): N 116.942 116.942 117.979 -1.037 RESID 28 (S): HA 4.325 4.325 4.511 -0.186 RESID 28 (S): C 174.488 174.488 173.360 1.128 RESID 28 (S): CA 58.470 58.470 59.249 -0.779 RESID 28 (S): CB 63.794 63.794 63.900 -0.106 RESID 28 (S): H 8.016 8.016 8.042 -0.026 RESID 29 (V): N 122.579 122.579 126.518 -3.939 RESID 29 (V): HA 4.949 4.949 5.482 -0.533 RESID 29 (V): C 175.460 175.460 174.288 1.172 RESID 29 (V): CA 61.963 61.963 60.594 1.369 RESID 29 (V): CB 35.098 35.098 35.553 -0.455 RESID 29 (V): H 8.596 8.596 8.236 0.360 RESID 30 (V): N 127.346 127.346 127.012 0.334 RESID 30 (V): HA 4.338 4.338 4.422 -0.084 RESID 30 (V): C 174.278 174.278 173.362 0.916 RESID 30 (V): CA 60.940 60.940 60.495 0.445 RESID 30 (V): CB 34.937 34.937 36.973 -2.036 RESID 30 (V): H 8.616 8.616 9.281 -0.665 RESID 31 (Q): N 125.275 125.275 121.683 3.592 RESID 31 (Q): HA 5.187 5.187 4.558 0.629 RESID 31 (Q): C 174.809 174.809 174.154 0.655 RESID 31 (Q): CA 55.144 55.144 54.336 0.808 RESID 31 (Q): CB 31.136 31.136 31.020 0.116 RESID 31 (Q): H 8.509 8.509 8.154 0.355 RESID 32 (F): N 121.076 121.076 125.000 -3.924 RESID 32 (F): HA 4.691 4.691 4.831 -0.140 RESID 32 (F): C 173.581 173.581 174.246 -0.665 RESID 32 (F): CA 57.443 57.443 56.842 0.601 RESID 32 (F): CB 44.791 44.791 42.312 2.479 RESID 32 (F): H 9.092 9.092 9.278 -0.186 RESID 33 (K): N 122.799 122.799 124.739 -1.940 RESID 33 (K): HA 5.322 5.322 5.067 0.255 RESID 33 (K): C 176.085 176.085 175.840 0.245 RESID 33 (K): CA 55.498 55.498 55.901 -0.403 RESID 33 (K): CB 33.944 33.944 33.249 0.695 RESID 33 (K): H 8.492 8.492 8.698 -0.206 RESID 34 (I): N 122.657 122.657 119.225 3.432 RESID 34 (I): HA 4.828 4.828 4.681 0.147 RESID 34 (I): C 173.499 173.499 174.524 -1.025 RESID 34 (I): CA 59.376 59.376 58.413 0.963 RESID 34 (I): CB 42.330 42.330 41.991 0.339 RESID 34 (I): H 8.992 8.992 8.758 0.234 RESID 35 (K): N 124.059 124.059 120.113 3.946 RESID 35 (K): HA 4.445 4.445 4.478 -0.033 RESID 35 (K): C 178.483 178.483 178.330 0.153 RESID 35 (K): CA 56.904 56.904 56.660 0.244 RESID 35 (K): CB 32.287 32.287 33.567 -1.280 RESID 35 (K): H 8.300 8.300 8.347 -0.047 RESID 36 (R): N 117.933 117.933 124.317 -6.384 RESID 36 (R): HA 3.578 3.578 4.063 -0.485 RESID 36 (R): C 175.738 175.738 176.878 -1.140 RESID 36 (R): CA 59.837 59.837 57.956 1.881 RESID 36 (R): CB 29.821 29.821 30.190 -0.369 RESID 36 (R): H 8.100 8.100 8.881 -0.781 RESID 37 (H): N 111.539 111.539 113.195 -1.656 RESID 37 (H): HA 4.770 4.770 4.727 0.043 RESID 37 (H): C 174.708 174.708 174.902 -0.194 RESID 37 (H): CA 55.295 55.295 55.117 0.178 RESID 37 (H): CB 29.599 29.599 30.578 -0.979 RESID 37 (H): H 7.851 7.851 8.513 -0.662 RESID 38 (T): N 121.519 121.519 118.907 2.612 RESID 38 (T): HA 4.535 4.535 4.626 -0.091 RESID 38 (T): C 169.861 169.861 173.167 -3.306 RESID 38 (T): CA 60.631 60.631 61.029 -0.398 RESID 38 (T): CB 70.619 70.619 69.195 1.424 RESID 38 (T): H 7.418 7.418 7.805 -0.387 RESID 39 (P): HA 4.233 4.233 4.570 -0.337 RESID 39 (P): C 178.342 178.342 177.973 0.369 RESID 39 (P): CA 62.694 62.694 62.604 0.090 RESID 39 (P): CB 32.187 32.187 32.600 -0.413 RESID 40 (L): N 122.652 122.652 122.329 0.323 RESID 40 (L): HA 3.763 3.763 3.966 -0.203 RESID 40 (L): C 177.273 177.273 178.448 -1.175 RESID 40 (L): CA 57.410 57.410 56.858 0.553 RESID 40 (L): CB 41.635 41.635 40.605 1.030 RESID 40 (L): H 9.039 9.039 8.355 0.684 RESID 41 (S): N 115.534 115.534 115.759 -0.225 RESID 41 (S): HA 3.911 3.911 3.876 0.035 RESID 41 (S): C 175.944 175.944 176.321 -0.377 RESID 41 (S): CA 62.095 62.095 61.196 0.899 RESID 41 (S): H 8.352 8.352 7.914 0.438 RESID 42 (K): N 119.411 119.411 121.527 -2.116 RESID 42 (K): HA 3.944 3.944 4.026 -0.082 RESID 42 (K): C 179.055 179.055 178.950 0.105 RESID 42 (K): CA 59.789 59.789 58.714 1.075 RESID 42 (K): CB 32.204 32.204 31.917 0.287 RESID 42 (K): H 7.710 7.710 7.551 0.159 RESID 43 (L): N 122.133 122.133 117.122 5.011 RESID 43 (L): HA 3.560 3.560 3.943 -0.383 RESID 43 (L): C 177.280 177.280 178.598 -1.318 RESID 43 (L): CA 58.004 58.004 57.098 0.906 RESID 43 (L): CB 42.088 42.088 40.538 1.550 RESID 43 (L): H 6.991 6.991 7.305 -0.314 RESID 44 (M): N 119.066 119.066 120.156 -1.090 RESID 44 (M): HA 3.243 3.243 3.491 -0.248 RESID 44 (M): C 177.827 177.827 178.464 -0.637 RESID 44 (M): CA 59.623 59.623 59.633 -0.010 RESID 44 (M): CB 32.771 32.771 31.710 1.061 RESID 44 (M): H 8.264 8.264 8.287 -0.023 RESID 45 (K): N 118.638 118.638 117.749 0.889 RESID 45 (K): HA 3.972 3.972 4.040 -0.068 RESID 45 (K): C 178.769 178.769 179.141 -0.372 RESID 45 (K): CA 59.871 59.871 58.514 1.357 RESID 45 (K): CB 32.637 32.637 31.607 1.030 RESID 45 (K): H 8.276 8.276 8.029 0.247 RESID 46 (A): N 121.840 121.840 123.654 -1.814 RESID 46 (A): HA 4.233 4.233 4.357 -0.124 RESID 46 (A): C 180.750 180.750 179.554 1.196 RESID 46 (A): CA 55.038 55.038 54.903 0.135 RESID 46 (A): CB 18.475 18.475 18.236 0.239 RESID 46 (A): H 7.542 7.542 7.647 -0.105 RESID 47 (Y): N 120.288 120.288 119.538 0.750 RESID 47 (Y): HA 4.069 4.069 4.401 -0.332 RESID 47 (Y): C 176.899 176.899 177.663 -0.764 RESID 47 (Y): CA 62.994 62.994 62.100 0.894 RESID 47 (Y): CB 38.197 38.197 38.538 -0.341 RESID 47 (Y): H 8.847 8.847 8.409 0.438 RESID 48 (C): N 117.129 117.129 117.338 -0.209 RESID 48 (C): HA 3.754 3.754 3.907 -0.153 RESID 48 (C): C 177.235 177.235 177.075 0.160 RESID 48 (C): CA 65.706 65.706 64.443 1.263 RESID 48 (C): CB 26.125 26.125 27.719 -1.594 RESID 48 (C): H 8.366 8.366 8.034 0.332 RESID 49 (E): N 118.750 118.750 119.915 -1.165 RESID 49 (E): HA 4.050 4.050 3.994 0.056 RESID 49 (E): C 179.244 179.244 178.527 0.717 RESID 49 (E): CA 59.146 59.146 59.270 -0.124 RESID 49 (E): CB 29.547 29.547 29.460 0.087 RESID 49 (E): H 8.287 8.287 8.236 0.051 RESID 50 (R): N 119.692 119.692 116.236 3.456 RESID 50 (R): HA 4.045 4.045 4.254 -0.209 RESID 50 (R): C 178.053 178.053 178.350 -0.297 RESID 50 (R): CA 58.720 58.720 57.914 0.806 RESID 50 (R): CB 30.096 30.096 30.356 -0.260 RESID 50 (R): H 8.022 8.022 7.807 0.215 RESID 51 (Q): N 112.560 112.560 117.285 -4.725 RESID 51 (Q): HA 4.251 4.251 4.298 -0.047 RESID 51 (Q): C 176.189 176.189 176.800 -0.611 RESID 51 (Q): CA 54.707 54.707 55.115 -0.408 RESID 51 (Q): CB 30.485 30.485 28.852 1.633 RESID 51 (Q): H 7.757 7.757 8.160 -0.403 RESID 52 (G): N 109.931 109.931 108.390 1.541 RESID 52 (G): C 174.534 174.534 173.662 0.872 RESID 52 (G): CA 46.763 46.763 45.334 1.429 RESID 52 (G): H 7.717 7.717 8.074 -0.357 RESID 53 (L): N 119.090 119.090 120.414 -1.324 RESID 53 (L): HA 4.665 4.665 4.653 0.012 RESID 53 (L): C 175.849 175.849 176.587 -0.738 RESID 53 (L): CA 52.898 52.898 53.048 -0.150 RESID 53 (L): CB 45.944 45.944 44.291 1.653 RESID 53 (L): H 8.072 8.072 7.644 0.428 RESID 54 (S): N 114.717 114.717 117.905 -3.188 RESID 54 (S): HA 4.729 4.729 4.678 0.051 RESID 54 (S): C 175.812 175.812 175.399 0.413 RESID 54 (S): CA 56.303 56.303 57.247 -0.944 RESID 54 (S): CB 64.421 64.421 64.352 0.069 RESID 54 (S): H 8.528 8.528 8.548 -0.020 RESID 55 (M): N 126.367 126.367 124.934 1.433 RESID 55 (M): HA 4.308 4.308 4.295 0.013 RESID 55 (M): C 177.479 177.479 177.050 0.429 RESID 55 (M): CA 57.852 57.852 58.056 -0.204 RESID 55 (M): CB 32.631 32.631 32.201 0.430 RESID 55 (M): H 9.001 9.001 9.072 -0.071 RESID 56 (R): N 114.267 114.267 115.662 -1.395 RESID 56 (R): HA 4.269 4.269 4.295 -0.026 RESID 56 (R): C 177.454 177.454 177.878 -0.424 RESID 56 (R): CA 57.480 57.480 57.600 -0.120 RESID 56 (R): CB 30.111 30.111 29.662 0.449 RESID 56 (R): H 8.044 8.044 8.421 -0.377 RESID 57 (Q): N 115.692 115.692 118.727 -3.035 RESID 57 (Q): HA 4.440 4.440 4.331 0.109 RESID 57 (Q): C 175.187 175.187 176.124 -0.937 RESID 57 (Q): CA 55.887 55.887 57.966 -2.079 RESID 57 (Q): CB 31.048 31.048 29.808 1.240 RESID 57 (Q): H 7.825 7.825 7.713 0.112 RESID 58 (I): N 115.269 115.269 114.297 0.972 RESID 58 (I): HA 4.967 4.967 4.893 0.074 RESID 58 (I): C 174.254 174.254 175.252 -0.998 RESID 58 (I): CA 58.963 58.963 59.889 -0.925 RESID 58 (I): CB 41.220 41.220 39.661 1.559 RESID 58 (I): H 7.330 7.330 8.116 -0.786 RESID 59 (R): N 121.193 121.193 118.545 2.648 RESID 59 (R): HA 4.615 4.615 4.835 -0.220 RESID 59 (R): C 173.710 173.710 174.459 -0.749 RESID 59 (R): CA 53.767 53.767 54.574 -0.807 RESID 59 (R): CB 33.272 33.272 34.222 -0.951 RESID 59 (R): H 8.481 8.481 8.190 0.291 RESID 60 (F): N 120.143 120.143 122.834 -2.691 RESID 60 (F): HA 5.312 5.312 4.870 0.442 RESID 60 (F): C 176.008 176.008 175.329 0.679 RESID 60 (F): CA 56.197 56.197 57.437 -1.240 RESID 60 (F): CB 41.686 41.686 40.831 0.855 RESID 60 (F): H 9.077 9.077 9.350 -0.273 RESID 61 (R): N 121.905 121.905 124.482 -2.577 RESID 61 (R): HA 5.215 5.215 5.005 0.210 RESID 61 (R): C 173.746 173.746 173.581 0.165 RESID 61 (R): CA 54.878 54.878 55.598 -0.720 RESID 61 (R): CB 35.959 35.959 34.681 1.278 RESID 61 (R): H 9.557 9.557 9.136 0.421 RESID 62 (F): N 120.262 120.262 126.259 -5.997 RESID 62 (F): HA 5.322 5.322 4.971 0.351 RESID 62 (F): C 175.229 175.229 174.226 1.003 RESID 62 (F): CA 55.932 55.932 57.642 -1.710 RESID 62 (F): CB 41.890 41.890 43.203 -1.313 RESID 62 (F): H 8.993 8.993 9.228 -0.235 RESID 63 (D): N 132.180 132.180 127.046 5.134 RESID 63 (D): HA 4.010 4.010 3.963 0.047 RESID 63 (D): C 175.892 175.892 176.340 -0.448 RESID 63 (D): CA 54.508 54.508 54.681 -0.173 RESID 63 (D): CB 39.233 39.233 40.075 -0.842 RESID 63 (D): H 9.496 9.496 8.958 0.538 RESID 64 (G): N 102.559 102.559 103.136 -0.577 RESID 64 (G): C 173.980 173.980 174.270 -0.290 RESID 64 (G): CA 45.237 45.237 45.212 0.025 RESID 64 (G): H 8.722 8.722 8.686 0.036 RESID 65 (Q): N 120.799 120.799 119.503 1.296 RESID 65 (Q): HA 4.904 4.904 4.875 0.029 RESID 65 (Q): C 173.282 173.282 173.310 -0.028 RESID 65 (Q): CA 52.237 52.237 52.005 0.232 RESID 65 (Q): CB 30.021 30.021 29.428 0.593 RESID 65 (Q): H 7.878 7.878 7.621 0.257 RESID 66 (P): HA 4.691 4.691 4.711 -0.020 RESID 66 (P): C 176.295 176.295 176.439 -0.144 RESID 66 (P): CA 63.299 63.299 62.996 0.303 RESID 66 (P): CB 32.410 32.410 32.279 0.131 RESID 67 (I): N 119.571 119.571 118.587 0.984 RESID 67 (I): HA 4.399 4.399 4.681 -0.282 RESID 67 (I): C 175.006 175.006 174.105 0.901 RESID 67 (I): CA 60.322 60.322 58.844 1.478 RESID 67 (I): CB 40.314 40.314 41.189 -0.875 RESID 67 (I): H 7.914 7.914 8.659 -0.745 RESID 68 (N): N 123.953 123.953 118.544 5.409 RESID 68 (N): HA 4.976 4.976 4.951 0.025 RESID 68 (N): C 175.971 175.971 176.115 -0.144 RESID 68 (N): CA 51.994 51.994 51.174 0.820 RESID 68 (N): CB 41.074 41.074 41.263 -0.189 RESID 68 (N): H 9.208 9.208 7.982 1.226 RESID 69 (E): N 120.143 120.143 118.995 1.148 RESID 69 (E): HA 3.741 3.741 3.857 -0.116 RESID 69 (E): C 175.838 175.838 176.858 -1.020 RESID 69 (E): CA 59.799 59.799 58.752 1.047 RESID 69 (E): CB 30.629 30.629 28.970 1.659 RESID 69 (E): H 9.077 9.077 8.832 0.245 RESID 70 (T): N 102.126 102.126 111.287 -9.161 RESID 70 (T): HA 4.158 4.158 4.273 -0.115 RESID 70 (T): C 175.613 175.613 173.975 1.638 RESID 70 (T): CA 61.574 61.574 61.215 0.359 RESID 70 (T): CB 69.309 69.309 68.247 1.062 RESID 70 (T): H 7.237 7.237 7.747 -0.510 RESID 71 (D): N 123.257 123.257 121.158 2.099 RESID 71 (D): HA 4.723 4.723 4.702 0.021 RESID 71 (D): C 175.050 175.050 175.212 -0.162 RESID 71 (D): CA 55.242 55.242 53.006 2.236 RESID 71 (D): CB 42.034 42.034 42.597 -0.563 RESID 71 (D): H 7.545 7.545 7.915 -0.370 RESID 72 (T): N 108.703 108.703 109.645 -0.942 RESID 72 (T): HA 5.040 5.040 4.736 0.304 RESID 72 (T): C 173.366 173.366 174.303 -0.937 RESID 72 (T): CA 57.480 57.480 58.379 -0.899 RESID 72 (T): CB 69.394 69.394 70.765 -1.371 RESID 72 (T): H 7.416 7.416 8.131 -0.715 RESID 73 (P): HA 4.207 4.207 4.203 0.004 RESID 73 (P): C 178.772 178.772 177.307 1.465 RESID 73 (P): CA 65.600 65.600 65.125 0.475 RESID 73 (P): CB 32.155 32.155 31.483 0.672 RESID 74 (A): N 116.924 116.924 119.508 -2.584 RESID 74 (A): HA 4.028 4.028 4.284 -0.256 RESID 74 (A): C 181.479 181.479 178.830 2.649 RESID 74 (A): CA 54.630 54.630 52.993 1.637 RESID 74 (A): CB 18.428 18.428 18.474 -0.046 RESID 74 (A): H 8.296 8.296 8.051 0.245 RESID 75 (Q): N 120.198 120.198 119.403 0.795 RESID 75 (Q): HA 3.989 3.989 4.140 -0.151 RESID 75 (Q): C 177.971 177.971 177.805 0.166 RESID 75 (Q): CA 58.460 58.460 57.757 0.703 RESID 75 (Q): CB 28.722 28.722 29.387 -0.665 RESID 75 (Q): H 7.978 7.978 7.881 0.097 RESID 76 (L): N 116.933 116.933 114.813 2.120 RESID 76 (L): HA 4.327 4.327 4.518 -0.191 RESID 76 (L): C 174.709 174.709 176.197 -1.488 RESID 76 (L): CA 54.373 54.373 55.090 -0.717 RESID 76 (L): CB 42.176 42.176 42.558 -0.382 RESID 76 (L): H 7.407 7.407 7.428 -0.021 RESID 77 (E): N 114.084 114.084 116.811 -2.727 RESID 77 (E): HA 3.802 3.802 3.943 -0.141 RESID 77 (E): C 176.036 176.036 175.084 0.952 RESID 77 (E): CA 57.246 57.246 57.302 -0.056 RESID 77 (E): CB 26.480 26.480 27.105 -0.625 RESID 77 (E): H 7.692 7.692 8.169 -0.477 RESID 78 (M): N 116.523 116.523 120.186 -3.663 RESID 78 (M): HA 4.210 4.210 4.473 -0.263 RESID 78 (M): C 175.182 175.182 174.940 0.242 RESID 78 (M): CA 56.863 56.863 55.641 1.222 RESID 78 (M): CB 34.776 34.776 33.650 1.126 RESID 78 (M): H 7.794 7.794 8.333 -0.539 RESID 79 (E): N 121.947 121.947 122.076 -0.129 RESID 79 (E): HA 4.491 4.491 4.675 -0.184 RESID 79 (E): C 174.576 174.576 175.615 -1.039 RESID 79 (E): CA 53.549 53.549 54.127 -0.577 RESID 79 (E): CB 33.202 33.202 31.955 1.247 RESID 79 (E): H 9.387 9.387 8.535 0.852 RESID 80 (D): N 118.098 118.098 119.584 -1.486 RESID 80 (D): HA 4.526 4.526 4.410 0.116 RESID 80 (D): C 177.424 177.424 176.275 1.149 RESID 80 (D): CA 56.902 56.902 55.485 1.417 RESID 80 (D): CB 41.911 41.911 40.828 1.083 RESID 80 (D): H 8.471 8.471 8.468 0.003 RESID 81 (E): N 116.425 116.425 116.711 -0.286 RESID 81 (E): HA 3.713 3.713 3.899 -0.186 RESID 81 (E): C 175.549 175.549 175.705 -0.156 RESID 81 (E): CA 58.291 58.291 57.946 0.345 RESID 81 (E): CB 26.258 26.258 28.472 -2.214 RESID 81 (E): H 9.510 9.510 8.911 0.599 RESID 82 (D): N 120.671 120.671 119.615 1.056 RESID 82 (D): HA 4.866 4.866 4.816 0.050 RESID 82 (D): C 174.496 174.496 175.157 -0.661 RESID 82 (D): CA 55.881 55.881 54.842 1.039 RESID 82 (D): CB 42.038 42.038 43.505 -1.467 RESID 82 (D): H 8.025 8.025 7.447 0.578 RESID 83 (T): N 113.661 113.661 114.570 -0.909 RESID 83 (T): HA 5.183 5.183 5.389 -0.206 RESID 83 (T): C 174.030 174.030 174.179 -0.149 RESID 83 (T): CA 62.228 62.228 61.408 0.820 RESID 83 (T): CB 71.495 71.495 71.698 -0.203 RESID 83 (T): H 8.430 8.430 8.491 -0.061 RESID 84 (I): N 127.249 127.249 125.557 1.692 RESID 84 (I): HA 4.548 4.548 4.499 0.049 RESID 84 (I): C 173.653 173.653 174.221 -0.568 RESID 84 (I): CA 60.477 60.477 60.327 0.151 RESID 84 (I): CB 40.992 40.992 40.297 0.695 RESID 84 (I): H 9.469 9.469 9.308 0.161 RESID 85 (D): N 126.432 126.432 128.593 -2.161 RESID 85 (D): HA 5.306 5.306 5.256 0.050 RESID 85 (D): C 174.862 174.862 175.312 -0.450 RESID 85 (D): CA 54.132 54.132 53.750 0.382 RESID 85 (D): CB 44.907 44.907 42.539 2.368 RESID 85 (D): H 9.018 9.018 9.058 -0.040 RESID 86 (V): N 118.699 118.699 122.776 -4.077 RESID 86 (V): HA 4.692 4.692 4.695 -0.003 RESID 86 (V): C 174.851 174.851 174.388 0.463 RESID 86 (V): CA 60.109 60.109 61.130 -1.021 RESID 86 (V): CB 34.234 34.234 33.604 0.630 RESID 86 (V): H 7.797 7.797 8.062 -0.265 RESID 87 (F): N 124.649 124.649 125.229 -0.580 RESID 87 (F): HA 4.696 4.696 4.954 -0.258 RESID 87 (F): C 174.190 174.190 174.362 -0.172 RESID 87 (F): CA 56.195 56.195 56.539 -0.344 RESID 87 (F): CB 42.049 42.049 42.974 -0.925 RESID 87 (F): H 8.671 8.671 8.802 -0.131 RESID 88 (Q): N 121.567 121.567 120.198 1.369 RESID 88 (Q): HA 4.624 4.624 4.617 0.007 RESID 88 (Q): C 175.350 175.350 176.330 -0.980 RESID 88 (Q): CA 55.415 55.415 55.357 0.058 RESID 88 (Q): CB 29.947 29.947 28.781 1.166 RESID 88 (Q): H 8.655 8.655 8.712 -0.057 RESID 89 (Q): N 123.164 123.164 125.479 -2.315 RESID 89 (Q): HA 4.313 4.313 4.154 0.159 RESID 89 (Q): C 175.364 175.364 177.082 -1.718 RESID 89 (Q): CA 55.713 55.713 57.886 -2.174 RESID 89 (Q): CB 29.759 29.759 29.029 0.731 RESID 89 (Q): H 8.347 8.347 8.552 -0.205 RESID 90 (Q): N 123.131 123.131 117.386 5.745 RESID 90 (Q): HA 4.255 4.255 4.404 -0.149 RESID 90 (Q): C 176.156 176.156 175.569 0.587 RESID 90 (Q): CA 56.220 56.220 55.448 0.772 RESID 90 (Q): CB 29.587 29.587 29.702 -0.115 RESID 90 (Q): H 8.705 8.705 8.156 0.549 RESID 91 (T): N 115.767 115.767 110.885 4.882 RESID 91 (T): HA 4.355 4.355 4.354 0.001 RESID 91 (T): C 174.980 174.980 174.597 0.383 RESID 91 (T): CA 62.013 62.013 61.701 0.312 RESID 91 (T): CB 69.846 69.846 69.572 0.274 RESID 91 (T): H 8.359 8.359 8.271 0.088 RESID 92 (G): N 111.903 111.903 105.161 6.742 RESID 92 (G): C 173.616 173.616 173.022 0.594 RESID 92 (G): CA 45.293 45.293 44.862 0.431 RESID 92 (G): H 8.527 8.527 8.368 0.159 N HA C CA CB H RESID 3 (D): 1.952 -0.142 -1.148 -0.341 -0.091 0.029 RESID 4 (E): 2.713 -0.183 0.250 -0.920 0.226 0.040 RESID 5 (K): 3.271 -0.360 0.420 0.404 -1.151 0.082 RESID 6 (P): ----- -0.510 -0.414 1.393 -0.727 ----- RESID 7 (K): 1.561 0.188 -1.010 -1.541 0.798 -0.152 RESID 8 (E): 1.899 0.034 -1.525 -1.436 0.672 0.458 RESID 9 (G): 2.512 ----- 0.081 0.083 ----- 0.067 RESID 10 (V): -2.509 -0.045 0.552 -0.044 -0.224 0.500 RESID 11 (K): 0.056 0.107 0.388 -0.209 0.227 0.237 RESID 12 (T): -1.012 0.109 0.399 -1.119 1.958 -0.093 RESID 13 (E): -2.191 -0.102 -0.225 1.412 -0.841 0.436 RESID 14 (N): -0.776 0.140 -0.164 -0.083 -0.612 -0.108 RESID 15 (N): 0.964 -0.008 0.702 0.051 1.220 -0.063 RESID 16 (D): -4.744 -0.293 0.929 1.576 0.707 0.033 RESID 17 (H): -2.185 -0.309 0.988 2.567 -0.409 0.241 RESID 18 (I): 1.692 0.103 -1.458 0.681 0.235 0.127 RESID 19 (N): 0.963 0.257 0.021 -0.280 1.010 0.428 RESID 20 (L): -1.593 0.218 -0.271 -0.113 4.108 -0.376 RESID 21 (K): -4.274 -0.276 0.207 0.209 -1.262 -0.372 RESID 22 (V): -3.867 0.372 1.590 -0.042 -0.970 -0.183 RESID 23 (A): 2.858 0.095 0.693 0.489 -0.830 0.237 RESID 24 (G): -0.945 ----- 0.800 0.244 ----- -0.466 RESID 25 (Q): -2.837 0.198 -0.710 0.353 0.615 0.644 RESID 26 (D): -1.851 0.009 -0.451 -1.100 -1.032 0.263 RESID 27 (G): 0.499 ----- 0.013 0.160 ----- -0.133 RESID 28 (S): -1.037 -0.186 1.128 -0.779 -0.106 -0.026 RESID 29 (V): -3.939 -0.533 1.172 1.369 -0.455 0.360 RESID 30 (V): 0.334 -0.084 0.916 0.445 -2.036 -0.665 RESID 31 (Q): 3.592 0.629 0.655 0.808 0.116 0.355 RESID 32 (F): -3.924 -0.140 -0.665 0.601 2.479 -0.186 RESID 33 (K): -1.940 0.255 0.245 -0.403 0.695 -0.206 RESID 34 (I): 3.432 0.147 -1.025 0.963 0.339 0.234 RESID 35 (K): 3.946 -0.033 0.153 0.244 -1.280 -0.047 RESID 36 (R): -6.384 -0.485 -1.140 1.881 -0.369 -0.781 RESID 37 (H): -1.656 0.043 -0.194 0.178 -0.979 -0.662 RESID 38 (T): 2.612 -0.091 -3.306 -0.398 1.424 -0.387 RESID 39 (P): ----- -0.337 0.369 0.090 -0.413 ----- RESID 40 (L): 0.323 -0.203 -1.175 0.553 1.030 0.684 RESID 41 (S): -0.225 0.035 -0.377 0.899 ----- 0.438 RESID 42 (K): -2.116 -0.082 0.105 1.075 0.287 0.159 RESID 43 (L): 5.011 -0.383 -1.318 0.906 1.550 -0.314 RESID 44 (M): -1.090 -0.248 -0.637 -0.010 1.061 -0.023 RESID 45 (K): 0.889 -0.068 -0.372 1.357 1.030 0.247 RESID 46 (A): -1.814 -0.124 1.196 0.135 0.239 -0.105 RESID 47 (Y): 0.750 -0.332 -0.764 0.894 -0.341 0.438 RESID 48 (C): -0.209 -0.153 0.160 1.263 -1.594 0.332 RESID 49 (E): -1.165 0.056 0.717 -0.124 0.087 0.051 RESID 50 (R): 3.456 -0.209 -0.297 0.806 -0.260 0.215 RESID 51 (Q): -4.725 -0.047 -0.611 -0.408 1.633 -0.403 RESID 52 (G): 1.541 ----- 0.872 1.429 ----- -0.357 RESID 53 (L): -1.324 0.012 -0.738 -0.150 1.653 0.428 RESID 54 (S): -3.188 0.051 0.413 -0.944 0.069 -0.020 RESID 55 (M): 1.433 0.013 0.429 -0.204 0.430 -0.071 RESID 56 (R): -1.395 -0.026 -0.424 -0.120 0.449 -0.377 RESID 57 (Q): -3.035 0.109 -0.937 -2.079 1.240 0.112 RESID 58 (I): 0.972 0.074 -0.998 -0.925 1.559 -0.786 RESID 59 (R): 2.648 -0.220 -0.749 -0.807 -0.951 0.291 RESID 60 (F): -2.691 0.442 0.679 -1.240 0.855 -0.273 RESID 61 (R): -2.577 0.210 0.165 -0.720 1.278 0.421 RESID 62 (F): -5.997 0.351 1.003 -1.710 -1.313 -0.235 RESID 63 (D): 5.134 0.047 -0.448 -0.173 -0.842 0.538 RESID 64 (G): -0.577 ----- -0.290 0.025 ----- 0.036 RESID 65 (Q): 1.296 0.029 -0.028 0.232 0.593 0.257 RESID 66 (P): ----- -0.020 -0.144 0.303 0.131 ----- RESID 67 (I): 0.984 -0.282 0.901 1.478 -0.875 -0.745 RESID 68 (N): 5.409 0.025 -0.144 0.820 -0.189 1.226 RESID 69 (E): 1.148 -0.116 -1.020 1.047 1.659 0.245 RESID 70 (T): -9.161 -0.115 1.638 0.359 1.062 -0.510 RESID 71 (D): 2.099 0.021 -0.162 2.236 -0.563 -0.370 RESID 72 (T): -0.942 0.304 -0.937 -0.899 -1.371 -0.715 RESID 73 (P): ----- 0.004 1.465 0.475 0.672 ----- RESID 74 (A): -2.584 -0.256 2.649 1.637 -0.046 0.245 RESID 75 (Q): 0.795 -0.151 0.166 0.703 -0.665 0.097 RESID 76 (L): 2.120 -0.191 -1.488 -0.717 -0.382 -0.021 RESID 77 (E): -2.727 -0.141 0.952 -0.056 -0.625 -0.477 RESID 78 (M): -3.663 -0.263 0.242 1.222 1.126 -0.539 RESID 79 (E): -0.129 -0.184 -1.039 -0.577 1.247 0.852 RESID 80 (D): -1.486 0.116 1.149 1.417 1.083 0.003 RESID 81 (E): -0.286 -0.186 -0.156 0.345 -2.214 0.599 RESID 82 (D): 1.056 0.050 -0.661 1.039 -1.467 0.578 RESID 83 (T): -0.909 -0.206 -0.149 0.820 -0.203 -0.061 RESID 84 (I): 1.692 0.049 -0.568 0.151 0.695 0.161 RESID 85 (D): -2.161 0.050 -0.450 0.382 2.368 -0.040 RESID 86 (V): -4.077 -0.003 0.463 -1.021 0.630 -0.265 RESID 87 (F): -0.580 -0.258 -0.172 -0.344 -0.925 -0.131 RESID 88 (Q): 1.369 0.007 -0.980 0.058 1.166 -0.057 RESID 89 (Q): -2.315 0.159 -1.718 -2.174 0.731 -0.205 RESID 90 (Q): 5.745 -0.149 0.587 0.772 -0.115 0.549 RESID 91 (T): 4.882 0.001 0.383 0.312 0.274 0.088 RESID 92 (G): 6.742 ----- 0.594 0.431 ----- 0.159 DATA CS_STAT_INFO N RMS: 2.914 ppm Count: 87 Average Difference: 0.211 +/- 2.923 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 97 Average Difference: 0.014 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.892 ppm Count: 91 Average Difference: 0.036 +/- 0.896 ppm DATA CS_STAT_INFO CA RMS: 0.934 ppm Count: 91 Average Difference: -0.189 +/- 0.920 ppm DATA CS_STAT_INFO CB RMS: 1.104 ppm Count: 84 Average Difference: -0.182 +/- 1.096 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 87 Average Difference: -0.017 +/- 0.394 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.357 124.357 122.232 2.125 RESID 2 (A): HA 4.216 4.216 4.613 -0.397 RESID 2 (A): C 177.451 177.451 176.803 0.648 RESID 2 (A): CA 52.851 52.851 52.189 0.662 RESID 2 (A): CB 19.301 19.301 19.376 -0.075 RESID 2 (A): H 8.017 8.017 7.853 0.164 RESID 3 (D): N 119.185 119.185 119.190 -0.005 RESID 3 (D): HA 4.542 4.542 4.638 -0.096 RESID 3 (D): C 176.037 176.037 176.624 -0.587 RESID 3 (D): CA 54.302 54.302 53.892 0.410 RESID 3 (D): CB 41.156 41.156 41.067 0.089 RESID 3 (D): H 8.240 8.240 8.244 -0.004 RESID 4 (E): N 121.096 121.096 120.950 0.146 RESID 4 (E): HA 4.231 4.231 4.253 -0.022 RESID 4 (E): C 176.194 176.194 176.373 -0.179 RESID 4 (E): CA 56.263 56.263 57.991 -1.728 RESID 4 (E): CB 30.430 30.430 30.237 0.193 RESID 4 (E): H 8.208 8.208 8.053 0.155 RESID 5 (K): N 123.984 123.984 118.985 4.999 RESID 5 (K): HA 4.385 4.385 4.618 -0.233 RESID 5 (K): C 174.358 174.358 173.894 0.464 RESID 5 (K): CA 54.128 54.128 54.357 -0.229 RESID 5 (K): CB 32.221 32.221 31.726 0.495 RESID 5 (K): H 8.327 8.327 8.157 0.170 RESID 6 (P): HA 4.381 4.381 4.492 -0.111 RESID 6 (P): C 176.951 176.951 176.312 0.639 RESID 6 (P): CA 63.660 63.660 63.127 0.534 RESID 6 (P): CB 32.022 32.022 32.949 -0.927 RESID 7 (K): N 122.482 122.482 119.833 2.649 RESID 7 (K): HA 4.222 4.222 4.437 -0.215 RESID 7 (K): C 176.743 176.743 175.776 0.967 RESID 7 (K): CA 56.395 56.395 55.669 0.726 RESID 7 (K): CB 32.923 32.923 32.739 0.185 RESID 7 (K): H 8.534 8.534 8.347 0.187 RESID 8 (E): N 122.135 122.135 119.777 2.358 RESID 8 (E): HA 4.228 4.228 4.272 -0.044 RESID 8 (E): C 176.850 176.850 177.600 -0.750 RESID 8 (E): CA 56.473 56.473 56.197 0.276 RESID 8 (E): CB 30.307 30.307 30.093 0.214 RESID 8 (E): H 8.496 8.496 8.124 0.372 RESID 9 (G): N 110.369 110.369 107.042 3.327 RESID 9 (G): C 173.903 173.903 173.656 0.247 RESID 9 (G): CA 45.244 45.244 45.017 0.228 RESID 9 (G): H 8.479 8.479 8.542 -0.063 RESID 10 (V): N 119.650 119.650 122.507 -2.857 RESID 10 (V): HA 4.066 4.066 3.846 0.220 RESID 10 (V): C 176.228 176.228 175.594 0.634 RESID 10 (V): CA 62.286 62.286 63.633 -1.347 RESID 10 (V): CB 32.727 32.727 31.697 1.030 RESID 10 (V): H 7.990 7.990 8.079 -0.089 RESID 11 (K): N 126.003 126.003 125.910 0.093 RESID 11 (K): HA 4.389 4.389 4.560 -0.171 RESID 11 (K): C 176.694 176.694 176.360 0.334 RESID 11 (K): CA 56.141 56.141 55.707 0.434 RESID 11 (K): CB 32.958 32.958 32.884 0.074 RESID 11 (K): H 8.543 8.543 8.337 0.206 RESID 12 (T): N 116.466 116.466 118.082 -1.616 RESID 12 (T): HA 4.262 4.262 4.441 -0.179 RESID 12 (T): C 174.495 174.495 173.855 0.640 RESID 12 (T): CA 61.914 61.914 62.416 -0.502 RESID 12 (T): CB 69.737 69.737 67.703 2.034 RESID 12 (T): H 8.269 8.269 8.177 0.092 RESID 13 (E): N 123.263 123.263 125.666 -2.403 RESID 13 (E): HA 4.260 4.260 4.623 -0.363 RESID 13 (E): C 175.984 175.984 176.085 -0.101 RESID 13 (E): CA 56.475 56.475 56.429 0.046 RESID 13 (E): CB 30.476 30.476 29.823 0.653 RESID 13 (E): H 8.520 8.520 8.143 0.377 RESID 14 (N): N 120.049 120.049 122.844 -2.795 RESID 14 (N): HA 4.922 4.922 4.839 0.083 RESID 14 (N): C 174.762 174.762 173.427 1.335 RESID 14 (N): CA 52.976 52.976 52.767 0.208 RESID 14 (N): CB 38.747 38.747 39.055 -0.308 RESID 14 (N): H 8.544 8.544 8.719 -0.175 RESID 15 (N): N 120.520 120.520 116.835 3.685 RESID 15 (N): HA 4.638 4.638 4.755 -0.117 RESID 15 (N): C 174.866 174.866 173.709 1.157 RESID 15 (N): CA 53.310 53.310 52.353 0.957 RESID 15 (N): CB 39.038 39.038 39.718 -0.680 RESID 15 (N): H 8.640 8.640 7.932 0.708 RESID 16 (D): N 119.777 119.777 121.171 -1.394 RESID 16 (D): HA 4.560 4.560 4.651 -0.091 RESID 16 (D): C 175.853 175.853 175.423 0.430 RESID 16 (D): CA 54.473 54.473 54.864 -0.391 RESID 16 (D): CB 40.958 40.958 39.356 1.602 RESID 16 (D): H 8.351 8.351 8.745 -0.394 RESID 17 (H): N 117.026 117.026 118.381 -1.355 RESID 17 (H): HA 4.814 4.814 5.256 -0.442 RESID 17 (H): C 174.959 174.959 173.334 1.625 RESID 17 (H): CA 57.197 57.197 54.399 2.798 RESID 17 (H): CB 32.020 32.020 32.766 -0.746 RESID 17 (H): H 8.181 8.181 7.895 0.286 RESID 18 (I): N 117.742 117.742 115.896 1.846 RESID 18 (I): HA 4.597 4.597 4.658 -0.061 RESID 18 (I): C 172.756 172.756 174.546 -1.790 RESID 18 (I): CA 59.776 59.776 59.113 0.663 RESID 18 (I): CB 42.222 42.222 41.759 0.463 RESID 18 (I): H 9.123 9.123 9.200 -0.077 RESID 19 (N): N 122.452 122.452 120.545 1.907 RESID 19 (N): HA 5.438 5.438 5.403 0.035 RESID 19 (N): C 174.654 174.654 174.705 -0.051 RESID 19 (N): CA 52.270 52.270 52.733 -0.463 RESID 19 (N): CB 40.286 40.286 39.611 0.675 RESID 19 (N): H 8.999 8.999 8.544 0.455 RESID 20 (L): N 123.320 123.320 124.101 -0.781 RESID 20 (L): HA 5.076 5.076 4.784 0.292 RESID 20 (L): C 175.761 175.761 175.364 0.397 RESID 20 (L): CA 52.915 52.915 53.956 -1.041 RESID 20 (L): CB 46.773 46.773 45.123 1.650 RESID 20 (L): H 9.035 9.035 9.368 -0.333 RESID 21 (K): N 120.598 120.598 124.839 -4.241 RESID 21 (K): HA 4.879 4.879 5.114 -0.235 RESID 21 (K): C 175.198 175.198 174.986 0.212 RESID 21 (K): CA 55.039 55.039 55.039 -0.000 RESID 21 (K): CB 34.531 34.531 35.836 -1.305 RESID 21 (K): H 8.638 8.638 9.116 -0.478 RESID 22 (V): N 121.555 121.555 124.907 -3.352 RESID 22 (V): HA 4.888 4.888 4.329 0.559 RESID 22 (V): C 175.437 175.437 173.833 1.604 RESID 22 (V): CA 61.217 61.217 61.405 -0.188 RESID 22 (V): CB 32.552 32.552 33.419 -0.867 RESID 22 (V): H 9.184 9.184 9.230 -0.046 RESID 23 (A): N 133.027 133.027 129.894 3.133 RESID 23 (A): HA 5.249 5.249 5.135 0.114 RESID 23 (A): C 176.917 176.917 175.895 1.022 RESID 23 (A): CA 50.781 50.781 50.189 0.592 RESID 23 (A): CB 21.085 21.085 22.276 -1.191 RESID 23 (A): H 9.295 9.295 8.998 0.297 RESID 24 (G): N 109.945 109.945 110.232 -0.287 RESID 24 (G): C 175.915 175.915 175.194 0.721 RESID 24 (G): CA 43.805 43.805 43.496 0.309 RESID 24 (G): H 8.617 8.617 9.022 -0.405 RESID 25 (Q): N 120.801 120.801 122.631 -1.830 RESID 25 (Q): HA 4.149 4.149 3.946 0.203 RESID 25 (Q): C 175.932 175.932 176.707 -0.775 RESID 25 (Q): CA 57.766 57.766 57.270 0.496 RESID 25 (Q): CB 28.730 28.730 28.188 0.542 RESID 25 (Q): H 9.023 9.023 8.492 0.531 RESID 26 (D): N 116.965 116.965 118.938 -1.973 RESID 26 (D): HA 4.492 4.492 4.498 -0.006 RESID 26 (D): C 176.827 176.827 177.177 -0.350 RESID 26 (D): CA 53.178 53.178 54.210 -1.032 RESID 26 (D): CB 40.072 40.072 41.175 -1.103 RESID 26 (D): H 8.293 8.293 7.887 0.406 RESID 27 (G): N 108.378 108.378 105.950 2.428 RESID 27 (G): C 174.270 174.270 174.241 0.029 RESID 27 (G): CA 45.234 45.234 45.220 0.014 RESID 27 (G): H 7.894 7.894 8.000 -0.106 RESID 28 (S): N 116.942 116.942 117.687 -0.745 RESID 28 (S): HA 4.325 4.325 4.509 -0.184 RESID 28 (S): C 174.488 174.488 173.351 1.137 RESID 28 (S): CA 58.470 58.470 59.329 -0.859 RESID 28 (S): CB 63.794 63.794 63.754 0.040 RESID 28 (S): H 8.016 8.016 8.005 0.011 RESID 29 (V): N 122.579 122.579 126.620 -4.041 RESID 29 (V): HA 4.949 4.949 5.411 -0.462 RESID 29 (V): C 175.460 175.460 173.997 1.463 RESID 29 (V): CA 61.963 61.963 60.277 1.686 RESID 29 (V): CB 35.098 35.098 35.264 -0.166 RESID 29 (V): H 8.596 8.596 8.292 0.304 RESID 30 (V): N 127.346 127.346 127.002 0.344 RESID 30 (V): HA 4.338 4.338 4.461 -0.123 RESID 30 (V): C 174.278 174.278 173.598 0.680 RESID 30 (V): CA 60.940 60.940 60.569 0.371 RESID 30 (V): CB 34.937 34.937 36.805 -1.868 RESID 30 (V): H 8.616 8.616 9.393 -0.777 RESID 31 (Q): N 125.275 125.275 121.908 3.367 RESID 31 (Q): HA 5.187 5.187 4.555 0.632 RESID 31 (Q): C 174.809 174.809 173.832 0.977 RESID 31 (Q): CA 55.144 55.144 54.423 0.721 RESID 31 (Q): CB 31.136 31.136 31.330 -0.194 RESID 31 (Q): H 8.509 8.509 8.144 0.365 RESID 32 (F): N 121.076 121.076 123.001 -1.925 RESID 32 (F): HA 4.691 4.691 4.938 -0.247 RESID 32 (F): C 173.581 173.581 174.277 -0.696 RESID 32 (F): CA 57.443 57.443 56.286 1.157 RESID 32 (F): CB 44.791 44.791 43.221 1.570 RESID 32 (F): H 9.092 9.092 8.638 0.454 RESID 33 (K): N 122.799 122.799 122.563 0.236 RESID 33 (K): HA 5.322 5.322 5.243 0.079 RESID 33 (K): C 176.085 176.085 175.559 0.526 RESID 33 (K): CA 55.498 55.498 55.724 -0.226 RESID 33 (K): CB 33.944 33.944 33.958 -0.014 RESID 33 (K): H 8.492 8.492 8.528 -0.036 RESID 34 (I): N 122.657 122.657 118.755 3.902 RESID 34 (I): HA 4.828 4.828 4.584 0.244 RESID 34 (I): C 173.499 173.499 174.158 -0.659 RESID 34 (I): CA 59.376 59.376 58.573 0.803 RESID 34 (I): CB 42.330 42.330 42.206 0.124 RESID 34 (I): H 8.992 8.992 8.813 0.179 RESID 35 (K): N 124.059 124.059 120.933 3.126 RESID 35 (K): HA 4.445 4.445 4.434 0.011 RESID 35 (K): C 178.483 178.483 177.996 0.487 RESID 35 (K): CA 56.904 56.904 56.736 0.168 RESID 35 (K): CB 32.287 32.287 33.188 -0.901 RESID 35 (K): H 8.300 8.300 8.506 -0.206 RESID 36 (R): N 117.933 117.933 124.379 -6.446 RESID 36 (R): HA 3.578 3.578 4.057 -0.479 RESID 36 (R): C 175.738 175.738 176.811 -1.073 RESID 36 (R): CA 59.837 59.837 58.813 1.024 RESID 36 (R): CB 29.821 29.821 30.300 -0.479 RESID 36 (R): H 8.100 8.100 8.999 -0.899 RESID 37 (H): N 111.539 111.539 113.910 -2.371 RESID 37 (H): HA 4.770 4.770 4.655 0.115 RESID 37 (H): C 174.708 174.708 174.653 0.055 RESID 37 (H): CA 55.295 55.295 55.847 -0.553 RESID 37 (H): CB 29.599 29.599 29.902 -0.303 RESID 37 (H): H 7.851 7.851 8.331 -0.480 RESID 38 (T): N 121.519 121.519 119.134 2.385 RESID 38 (T): HA 4.535 4.535 4.611 -0.076 RESID 38 (T): C 169.861 169.861 172.819 -2.958 RESID 38 (T): CA 60.631 60.631 60.495 0.136 RESID 38 (T): CB 70.619 70.619 69.726 0.893 RESID 38 (T): H 7.418 7.418 7.733 -0.315 RESID 39 (P): HA 4.233 4.233 4.481 -0.248 RESID 39 (P): C 178.342 178.342 177.710 0.632 RESID 39 (P): CA 62.694 62.694 62.625 0.069 RESID 39 (P): CB 32.187 32.187 32.501 -0.313 RESID 40 (L): N 122.652 122.652 121.472 1.180 RESID 40 (L): HA 3.763 3.763 3.978 -0.215 RESID 40 (L): C 177.273 177.273 178.477 -1.204 RESID 40 (L): CA 57.410 57.410 56.761 0.649 RESID 40 (L): CB 41.635 41.635 40.562 1.073 RESID 40 (L): H 9.039 9.039 8.392 0.647 RESID 41 (S): N 115.534 115.534 115.810 -0.276 RESID 41 (S): HA 3.911 3.911 3.872 0.039 RESID 41 (S): C 175.944 175.944 176.345 -0.401 RESID 41 (S): CA 62.095 62.095 61.209 0.886 RESID 41 (S): H 8.352 8.352 7.908 0.444 RESID 42 (K): N 119.411 119.411 121.674 -2.263 RESID 42 (K): HA 3.944 3.944 4.023 -0.079 RESID 42 (K): C 179.055 179.055 178.908 0.147 RESID 42 (K): CA 59.789 59.789 58.950 0.839 RESID 42 (K): CB 32.204 32.204 32.070 0.134 RESID 42 (K): H 7.710 7.710 7.498 0.212 RESID 43 (L): N 122.133 122.133 117.115 5.018 RESID 43 (L): HA 3.560 3.560 3.798 -0.238 RESID 43 (L): C 177.280 177.280 178.636 -1.356 RESID 43 (L): CA 58.004 58.004 57.105 0.899 RESID 43 (L): CB 42.088 42.088 40.505 1.583 RESID 43 (L): H 6.991 6.991 7.314 -0.323 RESID 44 (M): N 119.066 119.066 120.002 -0.936 RESID 44 (M): HA 3.243 3.243 3.574 -0.331 RESID 44 (M): C 177.827 177.827 178.515 -0.688 RESID 44 (M): CA 59.623 59.623 59.373 0.250 RESID 44 (M): CB 32.771 32.771 31.718 1.053 RESID 44 (M): H 8.264 8.264 8.432 -0.168 RESID 45 (K): N 118.638 118.638 118.136 0.502 RESID 45 (K): HA 3.972 3.972 4.208 -0.236 RESID 45 (K): C 178.769 178.769 179.550 -0.781 RESID 45 (K): CA 59.871 59.871 58.330 1.541 RESID 45 (K): CB 32.637 32.637 31.646 0.991 RESID 45 (K): H 8.276 8.276 8.238 0.038 RESID 46 (A): N 121.840 121.840 124.930 -3.090 RESID 46 (A): HA 4.233 4.233 4.179 0.054 RESID 46 (A): C 180.750 180.750 179.155 1.595 RESID 46 (A): CA 55.038 55.038 55.004 0.034 RESID 46 (A): CB 18.475 18.475 18.252 0.223 RESID 46 (A): H 7.542 7.542 7.851 -0.309 RESID 47 (Y): N 120.288 120.288 120.218 0.070 RESID 47 (Y): HA 4.069 4.069 4.406 -0.337 RESID 47 (Y): C 176.899 176.899 177.444 -0.545 RESID 47 (Y): CA 62.994 62.994 62.035 0.959 RESID 47 (Y): CB 38.197 38.197 38.856 -0.659 RESID 47 (Y): H 8.847 8.847 8.403 0.444 RESID 48 (C): N 117.129 117.129 116.628 0.501 RESID 48 (C): HA 3.754 3.754 4.042 -0.288 RESID 48 (C): C 177.235 177.235 177.316 -0.081 RESID 48 (C): CA 65.706 65.706 61.612 4.094 RESID 48 (C): CB 26.125 26.125 26.620 -0.495 RESID 48 (C): H 8.366 8.366 8.373 -0.007 RESID 49 (E): N 118.750 118.750 121.804 -3.054 RESID 49 (E): HA 4.050 4.050 4.043 0.007 RESID 49 (E): C 179.244 179.244 178.820 0.424 RESID 49 (E): CA 59.146 59.146 59.276 -0.130 RESID 49 (E): CB 29.547 29.547 29.627 -0.079 RESID 49 (E): H 8.287 8.287 7.930 0.357 RESID 50 (R): N 119.692 119.692 115.964 3.728 RESID 50 (R): HA 4.045 4.045 4.221 -0.176 RESID 50 (R): C 178.053 178.053 178.106 -0.053 RESID 50 (R): CA 58.720 58.720 57.842 0.878 RESID 50 (R): CB 30.096 30.096 30.454 -0.358 RESID 50 (R): H 8.022 8.022 7.830 0.192 RESID 51 (Q): N 112.560 112.560 116.375 -3.815 RESID 51 (Q): HA 4.251 4.251 4.356 -0.105 RESID 51 (Q): C 176.189 176.189 176.379 -0.190 RESID 51 (Q): CA 54.707 54.707 54.632 0.075 RESID 51 (Q): CB 30.485 30.485 28.523 1.962 RESID 51 (Q): H 7.757 7.757 7.810 -0.053 RESID 52 (G): N 109.931 109.931 108.123 1.808 RESID 52 (G): C 174.534 174.534 174.292 0.242 RESID 52 (G): CA 46.763 46.763 45.746 1.017 RESID 52 (G): H 7.717 7.717 7.684 0.033 RESID 53 (L): N 119.090 119.090 119.347 -0.257 RESID 53 (L): HA 4.665 4.665 4.629 0.036 RESID 53 (L): C 175.849 175.849 175.927 -0.078 RESID 53 (L): CA 52.898 52.898 53.382 -0.484 RESID 53 (L): CB 45.944 45.944 44.513 1.431 RESID 53 (L): H 8.072 8.072 8.194 -0.122 RESID 54 (S): N 114.717 114.717 116.360 -1.643 RESID 54 (S): HA 4.729 4.729 4.682 0.047 RESID 54 (S): C 175.812 175.812 175.196 0.616 RESID 54 (S): CA 56.303 56.303 57.098 -0.795 RESID 54 (S): CB 64.421 64.421 64.638 -0.217 RESID 54 (S): H 8.528 8.528 8.561 -0.033 RESID 55 (M): N 126.367 126.367 123.947 2.420 RESID 55 (M): HA 4.308 4.308 4.276 0.032 RESID 55 (M): C 177.479 177.479 176.877 0.602 RESID 55 (M): CA 57.852 57.852 57.417 0.435 RESID 55 (M): CB 32.631 32.631 32.120 0.512 RESID 55 (M): H 9.001 9.001 9.072 -0.071 RESID 56 (R): N 114.267 114.267 115.618 -1.351 RESID 56 (R): HA 4.269 4.269 4.288 -0.019 RESID 56 (R): C 177.454 177.454 177.759 -0.305 RESID 56 (R): CA 57.480 57.480 57.656 -0.176 RESID 56 (R): CB 30.111 30.111 29.634 0.477 RESID 56 (R): H 8.044 8.044 8.497 -0.453 RESID 57 (Q): N 115.692 115.692 118.620 -2.928 RESID 57 (Q): HA 4.440 4.440 4.407 0.033 RESID 57 (Q): C 175.187 175.187 176.182 -0.995 RESID 57 (Q): CA 55.887 55.887 57.692 -1.805 RESID 57 (Q): CB 31.048 31.048 30.098 0.950 RESID 57 (Q): H 7.825 7.825 7.677 0.148 RESID 58 (I): N 115.269 115.269 115.732 -0.463 RESID 58 (I): HA 4.967 4.967 4.926 0.041 RESID 58 (I): C 174.254 174.254 175.791 -1.537 RESID 58 (I): CA 58.963 58.963 59.991 -1.028 RESID 58 (I): CB 41.220 41.220 39.433 1.787 RESID 58 (I): H 7.330 7.330 8.262 -0.932 RESID 59 (R): N 121.193 121.193 120.731 0.462 RESID 59 (R): HA 4.615 4.615 4.873 -0.258 RESID 59 (R): C 173.710 173.710 174.435 -0.725 RESID 59 (R): CA 53.767 53.767 54.624 -0.858 RESID 59 (R): CB 33.272 33.272 34.319 -1.048 RESID 59 (R): H 8.481 8.481 8.646 -0.165 RESID 60 (F): N 120.143 120.143 123.410 -3.267 RESID 60 (F): HA 5.312 5.312 4.950 0.362 RESID 60 (F): C 176.008 176.008 175.492 0.516 RESID 60 (F): CA 56.197 56.197 57.509 -1.312 RESID 60 (F): CB 41.686 41.686 41.058 0.628 RESID 60 (F): H 9.077 9.077 9.350 -0.273 RESID 61 (R): N 121.905 121.905 123.757 -1.852 RESID 61 (R): HA 5.215 5.215 5.008 0.207 RESID 61 (R): C 173.746 173.746 173.589 0.157 RESID 61 (R): CA 54.878 54.878 55.653 -0.775 RESID 61 (R): CB 35.959 35.959 34.975 0.984 RESID 61 (R): H 9.557 9.557 9.002 0.555 RESID 62 (F): N 120.262 120.262 125.403 -5.141 RESID 62 (F): HA 5.322 5.322 4.915 0.407 RESID 62 (F): C 175.229 175.229 174.079 1.150 RESID 62 (F): CA 55.932 55.932 58.084 -2.152 RESID 62 (F): CB 41.890 41.890 43.023 -1.133 RESID 62 (F): H 8.993 8.993 9.284 -0.291 RESID 63 (D): N 132.180 132.180 126.936 5.244 RESID 63 (D): HA 4.010 4.010 4.019 -0.009 RESID 63 (D): C 175.892 175.892 176.364 -0.472 RESID 63 (D): CA 54.508 54.508 54.667 -0.159 RESID 63 (D): CB 39.233 39.233 40.237 -1.004 RESID 63 (D): H 9.496 9.496 8.716 0.780 RESID 64 (G): N 102.559 102.559 103.290 -0.731 RESID 64 (G): C 173.980 173.980 174.370 -0.390 RESID 64 (G): CA 45.237 45.237 45.206 0.031 RESID 64 (G): H 8.722 8.722 8.667 0.055 RESID 65 (Q): N 120.799 120.799 119.157 1.642 RESID 65 (Q): HA 4.904 4.904 4.890 0.014 RESID 65 (Q): C 173.282 173.282 173.299 -0.017 RESID 65 (Q): CA 52.237 52.237 52.103 0.134 RESID 65 (Q): CB 30.021 30.021 29.518 0.503 RESID 65 (Q): H 7.878 7.878 7.782 0.096 RESID 66 (P): HA 4.691 4.691 4.815 -0.124 RESID 66 (P): C 176.295 176.295 176.451 -0.156 RESID 66 (P): CA 63.299 63.299 62.676 0.623 RESID 66 (P): CB 32.410 32.410 32.593 -0.183 RESID 67 (I): N 119.571 119.571 118.536 1.035 RESID 67 (I): HA 4.399 4.399 4.578 -0.179 RESID 67 (I): C 175.006 175.006 174.252 0.754 RESID 67 (I): CA 60.322 60.322 59.372 0.950 RESID 67 (I): CB 40.314 40.314 40.877 -0.563 RESID 67 (I): H 7.914 7.914 8.507 -0.593 RESID 68 (N): N 123.953 123.953 117.425 6.528 RESID 68 (N): HA 4.976 4.976 4.989 -0.013 RESID 68 (N): C 175.971 175.971 175.833 0.138 RESID 68 (N): CA 51.994 51.994 51.403 0.591 RESID 68 (N): CB 41.074 41.074 41.083 -0.009 RESID 68 (N): H 9.208 9.208 7.995 1.213 RESID 69 (E): N 120.143 120.143 117.759 2.384 RESID 69 (E): HA 3.741 3.741 3.901 -0.160 RESID 69 (E): C 175.838 175.838 176.794 -0.956 RESID 69 (E): CA 59.799 59.799 58.867 0.932 RESID 69 (E): CB 30.629 30.629 29.339 1.290 RESID 69 (E): H 9.077 9.077 8.792 0.285 RESID 70 (T): N 102.126 102.126 111.144 -9.018 RESID 70 (T): HA 4.158 4.158 4.275 -0.117 RESID 70 (T): C 175.613 175.613 173.898 1.715 RESID 70 (T): CA 61.574 61.574 61.266 0.308 RESID 70 (T): CB 69.309 69.309 68.431 0.878 RESID 70 (T): H 7.237 7.237 7.728 -0.491 RESID 71 (D): N 123.257 123.257 120.464 2.793 RESID 71 (D): HA 4.723 4.723 4.771 -0.048 RESID 71 (D): C 175.050 175.050 175.017 0.033 RESID 71 (D): CA 55.242 55.242 52.752 2.490 RESID 71 (D): CB 42.034 42.034 43.090 -1.056 RESID 71 (D): H 7.545 7.545 7.831 -0.286 RESID 72 (T): N 108.703 108.703 109.088 -0.385 RESID 72 (T): HA 5.040 5.040 4.799 0.241 RESID 72 (T): C 173.366 173.366 174.360 -0.994 RESID 72 (T): CA 57.480 57.480 57.624 -0.145 RESID 72 (T): CB 69.394 69.394 70.965 -1.571 RESID 72 (T): H 7.416 7.416 8.076 -0.660 RESID 73 (P): HA 4.207 4.207 4.145 0.062 RESID 73 (P): C 178.772 178.772 177.161 1.611 RESID 73 (P): CA 65.600 65.600 64.982 0.618 RESID 73 (P): CB 32.155 32.155 31.573 0.582 RESID 74 (A): N 116.924 116.924 118.921 -1.997 RESID 74 (A): HA 4.028 4.028 4.194 -0.166 RESID 74 (A): C 181.479 181.479 178.901 2.578 RESID 74 (A): CA 54.630 54.630 53.331 1.299 RESID 74 (A): CB 18.428 18.428 18.276 0.152 RESID 74 (A): H 8.296 8.296 7.695 0.601 RESID 75 (Q): N 120.198 120.198 118.320 1.878 RESID 75 (Q): HA 3.989 3.989 4.173 -0.184 RESID 75 (Q): C 177.971 177.971 177.876 0.095 RESID 75 (Q): CA 58.460 58.460 58.001 0.459 RESID 75 (Q): CB 28.722 28.722 29.472 -0.750 RESID 75 (Q): H 7.978 7.978 7.704 0.274 RESID 76 (L): N 116.933 116.933 114.781 2.152 RESID 76 (L): HA 4.327 4.327 4.532 -0.205 RESID 76 (L): C 174.709 174.709 175.890 -1.181 RESID 76 (L): CA 54.373 54.373 54.813 -0.440 RESID 76 (L): CB 42.176 42.176 42.292 -0.116 RESID 76 (L): H 7.407 7.407 7.382 0.025 RESID 77 (E): N 114.084 114.084 116.531 -2.447 RESID 77 (E): HA 3.802 3.802 3.950 -0.148 RESID 77 (E): C 176.036 176.036 175.211 0.825 RESID 77 (E): CA 57.246 57.246 57.238 0.008 RESID 77 (E): CB 26.480 26.480 27.058 -0.578 RESID 77 (E): H 7.692 7.692 8.155 -0.463 RESID 78 (M): N 116.523 116.523 120.053 -3.530 RESID 78 (M): HA 4.210 4.210 4.378 -0.168 RESID 78 (M): C 175.182 175.182 175.060 0.122 RESID 78 (M): CA 56.863 56.863 55.847 1.016 RESID 78 (M): CB 34.776 34.776 33.837 0.940 RESID 78 (M): H 7.794 7.794 8.345 -0.551 RESID 79 (E): N 121.947 121.947 123.073 -1.126 RESID 79 (E): HA 4.491 4.491 4.560 -0.069 RESID 79 (E): C 174.576 174.576 175.879 -1.303 RESID 79 (E): CA 53.549 53.549 53.994 -0.445 RESID 79 (E): CB 33.202 33.202 30.878 2.324 RESID 79 (E): H 9.387 9.387 8.530 0.857 RESID 80 (D): N 118.098 118.098 119.223 -1.125 RESID 80 (D): HA 4.526 4.526 4.543 -0.017 RESID 80 (D): C 177.424 177.424 176.466 0.958 RESID 80 (D): CA 56.902 56.902 54.337 2.565 RESID 80 (D): CB 41.911 41.911 41.520 0.391 RESID 80 (D): H 8.471 8.471 8.464 0.007 RESID 81 (E): N 116.425 116.425 114.663 1.762 RESID 81 (E): HA 3.713 3.713 3.820 -0.107 RESID 81 (E): C 175.549 175.549 174.979 0.570 RESID 81 (E): CA 58.291 58.291 58.286 0.005 RESID 81 (E): CB 26.258 26.258 28.500 -2.242 RESID 81 (E): H 9.510 9.510 8.805 0.705 RESID 82 (D): N 120.671 120.671 118.997 1.674 RESID 82 (D): HA 4.866 4.866 4.821 0.045 RESID 82 (D): C 174.496 174.496 175.103 -0.607 RESID 82 (D): CA 55.881 55.881 54.290 1.591 RESID 82 (D): CB 42.038 42.038 43.180 -1.142 RESID 82 (D): H 8.025 8.025 7.744 0.281 RESID 83 (T): N 113.661 113.661 115.411 -1.750 RESID 83 (T): HA 5.183 5.183 5.442 -0.259 RESID 83 (T): C 174.030 174.030 174.079 -0.049 RESID 83 (T): CA 62.228 62.228 61.465 0.763 RESID 83 (T): CB 71.495 71.495 71.195 0.300 RESID 83 (T): H 8.430 8.430 8.402 0.028 RESID 84 (I): N 127.249 127.249 124.740 2.509 RESID 84 (I): HA 4.548 4.548 4.461 0.087 RESID 84 (I): C 173.653 173.653 174.162 -0.509 RESID 84 (I): CA 60.477 60.477 60.195 0.282 RESID 84 (I): CB 40.992 40.992 40.735 0.257 RESID 84 (I): H 9.469 9.469 9.104 0.365 RESID 85 (D): N 126.432 126.432 128.409 -1.977 RESID 85 (D): HA 5.306 5.306 5.120 0.186 RESID 85 (D): C 174.862 174.862 175.211 -0.349 RESID 85 (D): CA 54.132 54.132 54.117 0.015 RESID 85 (D): CB 44.907 44.907 42.227 2.680 RESID 85 (D): H 9.018 9.018 8.703 0.315 RESID 86 (V): N 118.699 118.699 123.481 -4.782 RESID 86 (V): HA 4.692 4.692 4.731 -0.039 RESID 86 (V): C 174.851 174.851 174.387 0.464 RESID 86 (V): CA 60.109 60.109 60.967 -0.857 RESID 86 (V): CB 34.234 34.234 33.880 0.354 RESID 86 (V): H 7.797 7.797 8.467 -0.670 RESID 87 (F): N 124.649 124.649 124.836 -0.187 RESID 87 (F): HA 4.696 4.696 4.959 -0.263 RESID 87 (F): C 174.190 174.190 174.409 -0.219 RESID 87 (F): CA 56.195 56.195 56.574 -0.379 RESID 87 (F): CB 42.049 42.049 42.890 -0.841 RESID 87 (F): H 8.671 8.671 8.893 -0.222 RESID 88 (Q): N 121.567 121.567 120.230 1.337 RESID 88 (Q): HA 4.624 4.624 4.586 0.038 RESID 88 (Q): C 175.350 175.350 175.944 -0.594 RESID 88 (Q): CA 55.415 55.415 55.418 -0.003 RESID 88 (Q): CB 29.947 29.947 29.525 0.422 RESID 88 (Q): H 8.655 8.655 8.775 -0.120 RESID 89 (Q): N 123.164 123.164 124.754 -1.590 RESID 89 (Q): HA 4.313 4.313 4.613 -0.300 RESID 89 (Q): C 175.364 175.364 175.317 0.047 RESID 89 (Q): CA 55.713 55.713 54.828 0.885 RESID 89 (Q): CB 29.759 29.759 29.880 -0.120 RESID 89 (Q): H 8.347 8.347 8.569 -0.222 RESID 90 (Q): N 123.131 123.131 114.679 8.452 RESID 90 (Q): HA 4.255 4.255 4.064 0.191 RESID 90 (Q): C 176.156 176.156 174.911 1.245 RESID 90 (Q): CA 56.220 56.220 56.763 -0.542 RESID 90 (Q): CB 29.587 29.587 26.999 2.588 RESID 90 (Q): H 8.705 8.705 8.758 -0.053 RESID 91 (T): N 115.767 115.767 110.987 4.780 RESID 91 (T): HA 4.355 4.355 4.091 0.264 RESID 91 (T): C 174.980 174.980 175.558 -0.578 RESID 91 (T): CA 62.013 62.013 63.031 -1.018 RESID 91 (T): CB 69.846 69.846 67.801 2.045 RESID 91 (T): H 8.359 8.359 8.082 0.277 RESID 92 (G): N 111.903 111.903 108.825 3.078 RESID 92 (G): C 173.616 173.616 174.282 -0.666 RESID 92 (G): CA 45.293 45.293 45.255 0.038 RESID 92 (G): H 8.527 8.527 8.698 -0.171 N HA C CA CB H RESID 3 (D): -0.005 -0.096 -0.587 0.410 0.089 -0.004 RESID 4 (E): 0.146 -0.022 -0.179 -1.728 0.193 0.155 RESID 5 (K): 4.999 -0.233 0.464 -0.229 0.495 0.170 RESID 6 (P): ----- -0.111 0.639 0.534 -0.927 ----- RESID 7 (K): 2.649 -0.215 0.967 0.726 0.185 0.187 RESID 8 (E): 2.358 -0.044 -0.750 0.276 0.214 0.372 RESID 9 (G): 3.327 ----- 0.247 0.228 ----- -0.063 RESID 10 (V): -2.857 0.220 0.634 -1.347 1.030 -0.089 RESID 11 (K): 0.093 -0.171 0.334 0.434 0.074 0.206 RESID 12 (T): -1.616 -0.179 0.640 -0.502 2.034 0.092 RESID 13 (E): -2.403 -0.363 -0.101 0.046 0.653 0.377 RESID 14 (N): -2.795 0.083 1.335 0.208 -0.308 -0.175 RESID 15 (N): 3.685 -0.117 1.157 0.957 -0.680 0.708 RESID 16 (D): -1.394 -0.091 0.430 -0.391 1.602 -0.394 RESID 17 (H): -1.355 -0.442 1.625 2.798 -0.746 0.286 RESID 18 (I): 1.846 -0.061 -1.790 0.663 0.463 -0.077 RESID 19 (N): 1.907 0.035 -0.051 -0.463 0.675 0.455 RESID 20 (L): -0.781 0.292 0.397 -1.041 1.650 -0.333 RESID 21 (K): -4.241 -0.235 0.212 -0.000 -1.305 -0.478 RESID 22 (V): -3.352 0.559 1.604 -0.188 -0.867 -0.046 RESID 23 (A): 3.133 0.114 1.022 0.592 -1.191 0.297 RESID 24 (G): -0.287 ----- 0.721 0.309 ----- -0.405 RESID 25 (Q): -1.830 0.203 -0.775 0.496 0.542 0.531 RESID 26 (D): -1.973 -0.006 -0.350 -1.032 -1.103 0.406 RESID 27 (G): 2.428 ----- 0.029 0.014 ----- -0.106 RESID 28 (S): -0.745 -0.184 1.137 -0.859 0.040 0.011 RESID 29 (V): -4.041 -0.462 1.463 1.686 -0.166 0.304 RESID 30 (V): 0.344 -0.123 0.680 0.371 -1.868 -0.777 RESID 31 (Q): 3.367 0.632 0.977 0.721 -0.194 0.365 RESID 32 (F): -1.925 -0.247 -0.696 1.157 1.570 0.454 RESID 33 (K): 0.236 0.079 0.526 -0.226 -0.014 -0.036 RESID 34 (I): 3.902 0.244 -0.659 0.803 0.124 0.179 RESID 35 (K): 3.126 0.011 0.487 0.168 -0.901 -0.206 RESID 36 (R): -6.446 -0.479 -1.073 1.024 -0.479 -0.899 RESID 37 (H): -2.371 0.115 0.055 -0.553 -0.303 -0.480 RESID 38 (T): 2.385 -0.076 -2.958 0.136 0.893 -0.315 RESID 39 (P): ----- -0.248 0.632 0.069 -0.313 ----- RESID 40 (L): 1.180 -0.215 -1.204 0.649 1.073 0.647 RESID 41 (S): -0.276 0.039 -0.401 0.886 ----- 0.444 RESID 42 (K): -2.263 -0.079 0.147 0.839 0.134 0.212 RESID 43 (L): 5.018 -0.238 -1.356 0.899 1.583 -0.323 RESID 44 (M): -0.936 -0.331 -0.688 0.250 1.053 -0.168 RESID 45 (K): 0.502 -0.236 -0.781 1.541 0.991 0.038 RESID 46 (A): -3.090 0.054 1.595 0.034 0.223 -0.309 RESID 47 (Y): 0.070 -0.337 -0.545 0.959 -0.659 0.444 RESID 48 (C): 0.501 -0.288 -0.081 4.094 -0.495 -0.007 RESID 49 (E): -3.054 0.007 0.424 -0.130 -0.079 0.357 RESID 50 (R): 3.728 -0.176 -0.053 0.878 -0.358 0.192 RESID 51 (Q): -3.815 -0.105 -0.190 0.075 1.962 -0.053 RESID 52 (G): 1.808 ----- 0.242 1.017 ----- 0.033 RESID 53 (L): -0.257 0.036 -0.078 -0.484 1.431 -0.122 RESID 54 (S): -1.643 0.047 0.616 -0.795 -0.217 -0.033 RESID 55 (M): 2.420 0.032 0.602 0.435 0.512 -0.071 RESID 56 (R): -1.351 -0.019 -0.305 -0.176 0.477 -0.453 RESID 57 (Q): -2.928 0.033 -0.995 -1.805 0.950 0.148 RESID 58 (I): -0.463 0.041 -1.537 -1.028 1.787 -0.932 RESID 59 (R): 0.462 -0.258 -0.725 -0.858 -1.048 -0.165 RESID 60 (F): -3.267 0.362 0.516 -1.312 0.628 -0.273 RESID 61 (R): -1.852 0.207 0.157 -0.775 0.984 0.555 RESID 62 (F): -5.141 0.407 1.150 -2.152 -1.133 -0.291 RESID 63 (D): 5.244 -0.009 -0.472 -0.159 -1.004 0.780 RESID 64 (G): -0.731 ----- -0.390 0.031 ----- 0.055 RESID 65 (Q): 1.642 0.014 -0.017 0.134 0.503 0.096 RESID 66 (P): ----- -0.124 -0.156 0.623 -0.183 ----- RESID 67 (I): 1.035 -0.179 0.754 0.950 -0.563 -0.593 RESID 68 (N): 6.528 -0.013 0.138 0.591 -0.009 1.213 RESID 69 (E): 2.384 -0.160 -0.956 0.932 1.290 0.285 RESID 70 (T): -9.018 -0.117 1.715 0.308 0.878 -0.491 RESID 71 (D): 2.793 -0.048 0.033 2.490 -1.056 -0.286 RESID 72 (T): -0.385 0.241 -0.994 -0.145 -1.571 -0.660 RESID 73 (P): ----- 0.062 1.611 0.618 0.582 ----- RESID 74 (A): -1.997 -0.166 2.578 1.299 0.152 0.601 RESID 75 (Q): 1.878 -0.184 0.095 0.459 -0.750 0.274 RESID 76 (L): 2.152 -0.205 -1.181 -0.440 -0.116 0.025 RESID 77 (E): -2.447 -0.148 0.825 0.008 -0.578 -0.463 RESID 78 (M): -3.530 -0.168 0.122 1.016 0.940 -0.551 RESID 79 (E): -1.126 -0.069 -1.303 -0.445 2.324 0.857 RESID 80 (D): -1.125 -0.017 0.958 2.565 0.391 0.007 RESID 81 (E): 1.762 -0.107 0.570 0.005 -2.242 0.705 RESID 82 (D): 1.674 0.045 -0.607 1.591 -1.142 0.281 RESID 83 (T): -1.750 -0.259 -0.049 0.763 0.300 0.028 RESID 84 (I): 2.509 0.087 -0.509 0.282 0.257 0.365 RESID 85 (D): -1.977 0.186 -0.349 0.015 2.680 0.315 RESID 86 (V): -4.782 -0.039 0.464 -0.857 0.354 -0.670 RESID 87 (F): -0.187 -0.263 -0.219 -0.379 -0.841 -0.222 RESID 88 (Q): 1.337 0.038 -0.594 -0.003 0.422 -0.120 RESID 89 (Q): -1.590 -0.300 0.047 0.885 -0.120 -0.222 RESID 90 (Q): 8.452 0.191 1.245 -0.542 2.588 -0.053 RESID 91 (T): 4.780 0.264 -0.578 -1.018 2.045 0.277 RESID 92 (G): 3.078 ----- -0.666 0.038 ----- -0.171 DATA CS_STAT_INFO N RMS: 2.958 ppm Count: 87 Average Difference: -0.041 +/- 2.975 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 97 Average Difference: 0.025 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 0.893 ppm Count: 91 Average Difference: -0.085 +/- 0.894 ppm DATA CS_STAT_INFO CA RMS: 0.995 ppm Count: 91 Average Difference: -0.237 +/- 0.972 ppm DATA CS_STAT_INFO CB RMS: 1.031 ppm Count: 84 Average Difference: -0.195 +/- 1.018 ppm DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 87 Average Difference: -0.027 +/- 0.403 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.357 124.357 121.194 3.163 RESID 2 (A): HA 4.216 4.216 3.957 0.259 RESID 2 (A): C 177.451 177.451 175.676 1.775 RESID 2 (A): CA 52.851 52.851 53.200 -0.349 RESID 2 (A): CB 19.301 19.301 17.376 1.925 RESID 2 (A): H 8.017 8.017 8.162 -0.145 RESID 3 (D): N 119.185 119.185 117.360 1.825 RESID 3 (D): HA 4.542 4.542 4.677 -0.135 RESID 3 (D): C 176.037 176.037 175.810 0.227 RESID 3 (D): CA 54.302 54.302 53.245 1.057 RESID 3 (D): CB 41.156 41.156 41.569 -0.413 RESID 3 (D): H 8.240 8.240 8.223 0.017 RESID 4 (E): N 121.096 121.096 119.662 1.434 RESID 4 (E): HA 4.231 4.231 4.271 -0.040 RESID 4 (E): C 176.194 176.194 175.863 0.331 RESID 4 (E): CA 56.263 56.263 55.950 0.313 RESID 4 (E): CB 30.430 30.430 29.052 1.378 RESID 4 (E): H 8.208 8.208 8.163 0.045 RESID 5 (K): N 123.984 123.984 116.989 6.995 RESID 5 (K): HA 4.385 4.385 4.165 0.220 RESID 5 (K): C 174.358 174.358 174.402 -0.044 RESID 5 (K): CA 54.128 54.128 56.131 -2.003 RESID 5 (K): CB 32.221 32.221 29.628 2.593 RESID 5 (K): H 8.327 8.327 7.942 0.385 RESID 6 (P): HA 4.381 4.381 4.554 -0.173 RESID 6 (P): C 176.951 176.951 176.499 0.452 RESID 6 (P): CA 63.660 63.660 62.735 0.925 RESID 6 (P): CB 32.022 32.022 32.347 -0.325 RESID 7 (K): N 122.482 122.482 117.337 5.145 RESID 7 (K): HA 4.222 4.222 4.226 -0.004 RESID 7 (K): C 176.743 176.743 176.517 0.226 RESID 7 (K): CA 56.395 56.395 57.199 -0.804 RESID 7 (K): CB 32.923 32.923 32.710 0.213 RESID 7 (K): H 8.534 8.534 8.351 0.183 RESID 8 (E): N 122.135 122.135 119.983 2.152 RESID 8 (E): HA 4.228 4.228 4.428 -0.200 RESID 8 (E): C 176.850 176.850 176.366 0.484 RESID 8 (E): CA 56.473 56.473 55.711 0.762 RESID 8 (E): CB 30.307 30.307 30.839 -0.532 RESID 8 (E): H 8.496 8.496 7.750 0.746 RESID 9 (G): N 110.369 110.369 111.828 -1.459 RESID 9 (G): C 173.903 173.903 175.334 -1.431 RESID 9 (G): CA 45.244 45.244 45.446 -0.202 RESID 9 (G): H 8.479 8.479 8.754 -0.275 RESID 10 (V): N 119.650 119.650 120.216 -0.566 RESID 10 (V): HA 4.066 4.066 3.875 0.191 RESID 10 (V): C 176.228 176.228 175.784 0.444 RESID 10 (V): CA 62.286 62.286 60.903 1.383 RESID 10 (V): CB 32.727 32.727 29.296 3.431 RESID 10 (V): H 7.990 7.990 8.557 -0.567 RESID 11 (K): N 126.003 126.003 119.114 6.889 RESID 11 (K): HA 4.389 4.389 4.075 0.314 RESID 11 (K): C 176.694 176.694 176.037 0.657 RESID 11 (K): CA 56.141 56.141 57.725 -1.584 RESID 11 (K): CB 32.958 32.958 30.695 2.263 RESID 11 (K): H 8.543 8.543 8.113 0.430 RESID 12 (T): N 116.466 116.466 111.014 5.452 RESID 12 (T): HA 4.262 4.262 4.297 -0.035 RESID 12 (T): C 174.495 174.495 174.574 -0.079 RESID 12 (T): CA 61.914 61.914 61.744 0.170 RESID 12 (T): CB 69.737 69.737 69.877 -0.141 RESID 12 (T): H 8.269 8.269 7.743 0.526 RESID 13 (E): N 123.263 123.263 120.506 2.757 RESID 13 (E): HA 4.260 4.260 4.412 -0.152 RESID 13 (E): C 175.984 175.984 174.987 0.997 RESID 13 (E): CA 56.475 56.475 56.132 0.343 RESID 13 (E): CB 30.476 30.476 31.133 -0.656 RESID 13 (E): H 8.520 8.520 7.935 0.585 RESID 14 (N): N 120.049 120.049 118.682 1.367 RESID 14 (N): HA 4.922 4.922 4.489 0.433 RESID 14 (N): C 174.762 174.762 174.571 0.191 RESID 14 (N): CA 52.976 52.976 52.998 -0.022 RESID 14 (N): CB 38.747 38.747 37.263 1.484 RESID 14 (N): H 8.544 8.544 8.732 -0.188 RESID 15 (N): N 120.520 120.520 117.480 3.040 RESID 15 (N): HA 4.638 4.638 4.624 0.014 RESID 15 (N): C 174.866 174.866 175.045 -0.179 RESID 15 (N): CA 53.310 53.310 53.077 0.233 RESID 15 (N): CB 39.038 39.038 39.441 -0.403 RESID 15 (N): H 8.640 8.640 8.246 0.394 RESID 16 (D): N 119.777 119.777 116.982 2.795 RESID 16 (D): HA 4.560 4.560 4.653 -0.093 RESID 16 (D): C 175.853 175.853 175.056 0.797 RESID 16 (D): CA 54.473 54.473 53.714 0.759 RESID 16 (D): CB 40.958 40.958 39.027 1.931 RESID 16 (D): H 8.351 8.351 8.690 -0.339 RESID 17 (H): N 117.026 117.026 118.859 -1.833 RESID 17 (H): HA 4.814 4.814 5.098 -0.284 RESID 17 (H): C 174.959 174.959 173.619 1.340 RESID 17 (H): CA 57.197 57.197 54.891 2.306 RESID 17 (H): CB 32.020 32.020 32.440 -0.419 RESID 17 (H): H 8.181 8.181 7.764 0.417 RESID 18 (I): N 117.742 117.742 116.732 1.010 RESID 18 (I): HA 4.597 4.597 4.578 0.019 RESID 18 (I): C 172.756 172.756 174.457 -1.701 RESID 18 (I): CA 59.776 59.776 59.037 0.739 RESID 18 (I): CB 42.222 42.222 41.779 0.443 RESID 18 (I): H 9.123 9.123 8.960 0.163 RESID 19 (N): N 122.452 122.452 120.728 1.724 RESID 19 (N): HA 5.438 5.438 5.226 0.212 RESID 19 (N): C 174.654 174.654 174.484 0.170 RESID 19 (N): CA 52.270 52.270 52.246 0.024 RESID 19 (N): CB 40.286 40.286 39.704 0.582 RESID 19 (N): H 8.999 8.999 8.551 0.448 RESID 20 (L): N 123.320 123.320 124.213 -0.893 RESID 20 (L): HA 5.076 5.076 4.767 0.309 RESID 20 (L): C 175.761 175.761 176.185 -0.424 RESID 20 (L): CA 52.915 52.915 53.114 -0.199 RESID 20 (L): CB 46.773 46.773 42.482 4.291 RESID 20 (L): H 9.035 9.035 8.692 0.343 RESID 21 (K): N 120.598 120.598 125.302 -4.704 RESID 21 (K): HA 4.879 4.879 5.014 -0.135 RESID 21 (K): C 175.198 175.198 174.878 0.320 RESID 21 (K): CA 55.039 55.039 55.185 -0.146 RESID 21 (K): CB 34.531 34.531 35.635 -1.104 RESID 21 (K): H 8.638 8.638 9.113 -0.475 RESID 22 (V): N 121.555 121.555 124.551 -2.996 RESID 22 (V): HA 4.888 4.888 4.357 0.531 RESID 22 (V): C 175.437 175.437 173.818 1.619 RESID 22 (V): CA 61.217 61.217 60.696 0.521 RESID 22 (V): CB 32.552 32.552 32.999 -0.447 RESID 22 (V): H 9.184 9.184 9.262 -0.078 RESID 23 (A): N 133.027 133.027 129.660 3.367 RESID 23 (A): HA 5.249 5.249 5.125 0.124 RESID 23 (A): C 176.917 176.917 175.723 1.194 RESID 23 (A): CA 50.781 50.781 50.326 0.455 RESID 23 (A): CB 21.085 21.085 22.514 -1.429 RESID 23 (A): H 9.295 9.295 9.055 0.240 RESID 24 (G): N 109.945 109.945 110.043 -0.098 RESID 24 (G): C 175.915 175.915 175.008 0.907 RESID 24 (G): CA 43.805 43.805 43.491 0.314 RESID 24 (G): H 8.617 8.617 9.018 -0.401 RESID 25 (Q): N 120.801 120.801 123.801 -3.000 RESID 25 (Q): HA 4.149 4.149 3.919 0.230 RESID 25 (Q): C 175.932 175.932 176.690 -0.758 RESID 25 (Q): CA 57.766 57.766 57.661 0.105 RESID 25 (Q): CB 28.730 28.730 28.252 0.478 RESID 25 (Q): H 9.023 9.023 8.332 0.691 RESID 26 (D): N 116.965 116.965 118.428 -1.463 RESID 26 (D): HA 4.492 4.492 4.598 -0.106 RESID 26 (D): C 176.827 176.827 177.161 -0.334 RESID 26 (D): CA 53.178 53.178 53.794 -0.616 RESID 26 (D): CB 40.072 40.072 40.993 -0.921 RESID 26 (D): H 8.293 8.293 7.968 0.325 RESID 27 (G): N 108.378 108.378 106.832 1.546 RESID 27 (G): C 174.270 174.270 174.582 -0.312 RESID 27 (G): CA 45.234 45.234 45.110 0.124 RESID 27 (G): H 7.894 7.894 8.039 -0.145 RESID 28 (S): N 116.942 116.942 118.442 -1.500 RESID 28 (S): HA 4.325 4.325 4.546 -0.221 RESID 28 (S): C 174.488 174.488 173.196 1.292 RESID 28 (S): CA 58.470 58.470 59.364 -0.894 RESID 28 (S): CB 63.794 63.794 63.289 0.504 RESID 28 (S): H 8.016 8.016 7.995 0.021 RESID 29 (V): N 122.579 122.579 125.383 -2.804 RESID 29 (V): HA 4.949 4.949 5.396 -0.447 RESID 29 (V): C 175.460 175.460 174.217 1.243 RESID 29 (V): CA 61.963 61.963 60.366 1.597 RESID 29 (V): CB 35.098 35.098 34.931 0.167 RESID 29 (V): H 8.596 8.596 8.460 0.136 RESID 30 (V): N 127.346 127.346 126.336 1.010 RESID 30 (V): HA 4.338 4.338 4.460 -0.122 RESID 30 (V): C 174.278 174.278 173.537 0.741 RESID 30 (V): CA 60.940 60.940 60.709 0.231 RESID 30 (V): CB 34.937 34.937 37.192 -2.255 RESID 30 (V): H 8.616 8.616 9.371 -0.755 RESID 31 (Q): N 125.275 125.275 122.391 2.884 RESID 31 (Q): HA 5.187 5.187 4.577 0.610 RESID 31 (Q): C 174.809 174.809 173.973 0.836 RESID 31 (Q): CA 55.144 55.144 54.670 0.474 RESID 31 (Q): CB 31.136 31.136 31.511 -0.375 RESID 31 (Q): H 8.509 8.509 8.200 0.309 RESID 32 (F): N 121.076 121.076 123.241 -2.165 RESID 32 (F): HA 4.691 4.691 4.926 -0.235 RESID 32 (F): C 173.581 173.581 174.371 -0.790 RESID 32 (F): CA 57.443 57.443 56.232 1.211 RESID 32 (F): CB 44.791 44.791 42.760 2.031 RESID 32 (F): H 9.092 9.092 8.621 0.471 RESID 33 (K): N 122.799 122.799 123.059 -0.260 RESID 33 (K): HA 5.322 5.322 4.942 0.380 RESID 33 (K): C 176.085 176.085 175.242 0.843 RESID 33 (K): CA 55.498 55.498 55.651 -0.153 RESID 33 (K): CB 33.944 33.944 34.072 -0.128 RESID 33 (K): H 8.492 8.492 8.492 0.000 RESID 34 (I): N 122.657 122.657 119.482 3.175 RESID 34 (I): HA 4.828 4.828 4.678 0.150 RESID 34 (I): C 173.499 173.499 174.237 -0.738 RESID 34 (I): CA 59.376 59.376 58.706 0.670 RESID 34 (I): CB 42.330 42.330 42.462 -0.132 RESID 34 (I): H 8.992 8.992 8.909 0.083 RESID 35 (K): N 124.059 124.059 120.285 3.774 RESID 35 (K): HA 4.445 4.445 4.421 0.024 RESID 35 (K): C 178.483 178.483 178.169 0.314 RESID 35 (K): CA 56.904 56.904 56.665 0.239 RESID 35 (K): CB 32.287 32.287 33.246 -0.959 RESID 35 (K): H 8.300 8.300 8.489 -0.189 RESID 36 (R): N 117.933 117.933 124.674 -6.741 RESID 36 (R): HA 3.578 3.578 4.026 -0.448 RESID 36 (R): C 175.738 175.738 176.550 -0.812 RESID 36 (R): CA 59.837 59.837 58.848 0.989 RESID 36 (R): CB 29.821 29.821 30.380 -0.559 RESID 36 (R): H 8.100 8.100 8.943 -0.843 RESID 37 (H): N 111.539 111.539 112.948 -1.409 RESID 37 (H): HA 4.770 4.770 4.730 0.040 RESID 37 (H): C 174.708 174.708 174.505 0.203 RESID 37 (H): CA 55.295 55.295 54.547 0.748 RESID 37 (H): CB 29.599 29.599 30.642 -1.043 RESID 37 (H): H 7.851 7.851 8.359 -0.508 RESID 38 (T): N 121.519 121.519 119.955 1.564 RESID 38 (T): HA 4.535 4.535 4.518 0.017 RESID 38 (T): C 169.861 169.861 172.842 -2.981 RESID 38 (T): CA 60.631 60.631 61.215 -0.584 RESID 38 (T): CB 70.619 70.619 69.069 1.550 RESID 38 (T): H 7.418 7.418 7.768 -0.350 RESID 39 (P): HA 4.233 4.233 4.515 -0.282 RESID 39 (P): C 178.342 178.342 177.988 0.354 RESID 39 (P): CA 62.694 62.694 62.760 -0.066 RESID 39 (P): CB 32.187 32.187 32.398 -0.211 RESID 40 (L): N 122.652 122.652 123.608 -0.956 RESID 40 (L): HA 3.763 3.763 3.929 -0.166 RESID 40 (L): C 177.273 177.273 178.543 -1.270 RESID 40 (L): CA 57.410 57.410 56.682 0.728 RESID 40 (L): CB 41.635 41.635 40.715 0.919 RESID 40 (L): H 9.039 9.039 8.694 0.345 RESID 41 (S): N 115.534 115.534 115.536 -0.002 RESID 41 (S): HA 3.911 3.911 3.801 0.110 RESID 41 (S): C 175.944 175.944 176.096 -0.152 RESID 41 (S): CA 62.095 62.095 62.221 -0.126 RESID 41 (S): H 8.352 8.352 7.972 0.380 RESID 42 (K): N 119.411 119.411 120.267 -0.856 RESID 42 (K): HA 3.944 3.944 3.951 -0.007 RESID 42 (K): C 179.055 179.055 178.865 0.190 RESID 42 (K): CA 59.789 59.789 59.044 0.745 RESID 42 (K): CB 32.204 32.204 31.970 0.234 RESID 42 (K): H 7.710 7.710 7.471 0.239 RESID 43 (L): N 122.133 122.133 117.038 5.095 RESID 43 (L): HA 3.560 3.560 3.895 -0.335 RESID 43 (L): C 177.280 177.280 178.633 -1.353 RESID 43 (L): CA 58.004 58.004 57.069 0.935 RESID 43 (L): CB 42.088 42.088 40.548 1.540 RESID 43 (L): H 6.991 6.991 7.255 -0.264 RESID 44 (M): N 119.066 119.066 120.174 -1.108 RESID 44 (M): HA 3.243 3.243 3.464 -0.221 RESID 44 (M): C 177.827 177.827 178.113 -0.286 RESID 44 (M): CA 59.623 59.623 59.306 0.317 RESID 44 (M): CB 32.771 32.771 32.011 0.760 RESID 44 (M): H 8.264 8.264 8.392 -0.128 RESID 45 (K): N 118.638 118.638 117.977 0.661 RESID 45 (K): HA 3.972 3.972 4.129 -0.157 RESID 45 (K): C 178.769 178.769 179.415 -0.646 RESID 45 (K): CA 59.871 59.871 58.870 1.001 RESID 45 (K): CB 32.637 32.637 31.949 0.688 RESID 45 (K): H 8.276 8.276 8.214 0.062 RESID 46 (A): N 121.840 121.840 123.779 -1.939 RESID 46 (A): HA 4.233 4.233 4.084 0.149 RESID 46 (A): C 180.750 180.750 178.950 1.800 RESID 46 (A): CA 55.038 55.038 55.226 -0.188 RESID 46 (A): CB 18.475 18.475 18.227 0.248 RESID 46 (A): H 7.542 7.542 8.008 -0.466 RESID 47 (Y): N 120.288 120.288 119.970 0.318 RESID 47 (Y): HA 4.069 4.069 4.438 -0.369 RESID 47 (Y): C 176.899 176.899 177.443 -0.544 RESID 47 (Y): CA 62.994 62.994 62.019 0.975 RESID 47 (Y): CB 38.197 38.197 38.926 -0.730 RESID 47 (Y): H 8.847 8.847 8.445 0.402 RESID 48 (C): N 117.129 117.129 116.778 0.351 RESID 48 (C): HA 3.754 3.754 4.014 -0.260 RESID 48 (C): C 177.235 177.235 177.373 -0.138 RESID 48 (C): CA 65.706 65.706 61.804 3.902 RESID 48 (C): CB 26.125 26.125 26.870 -0.746 RESID 48 (C): H 8.366 8.366 8.053 0.313 RESID 49 (E): N 118.750 118.750 121.448 -2.698 RESID 49 (E): HA 4.050 4.050 4.061 -0.011 RESID 49 (E): C 179.244 179.244 178.735 0.509 RESID 49 (E): CA 59.146 59.146 59.124 0.022 RESID 49 (E): CB 29.547 29.547 29.589 -0.042 RESID 49 (E): H 8.287 8.287 8.270 0.017 RESID 50 (R): N 119.692 119.692 116.587 3.105 RESID 50 (R): HA 4.045 4.045 4.256 -0.211 RESID 50 (R): C 178.053 178.053 178.071 -0.018 RESID 50 (R): CA 58.720 58.720 57.541 1.179 RESID 50 (R): CB 30.096 30.096 30.360 -0.265 RESID 50 (R): H 8.022 8.022 7.904 0.118 RESID 51 (Q): N 112.560 112.560 117.030 -4.470 RESID 51 (Q): HA 4.251 4.251 4.339 -0.088 RESID 51 (Q): C 176.189 176.189 176.436 -0.247 RESID 51 (Q): CA 54.707 54.707 55.010 -0.303 RESID 51 (Q): CB 30.485 30.485 29.174 1.311 RESID 51 (Q): H 7.757 7.757 7.972 -0.215 RESID 52 (G): N 109.931 109.931 108.192 1.739 RESID 52 (G): C 174.534 174.534 173.642 0.892 RESID 52 (G): CA 46.763 46.763 45.530 1.233 RESID 52 (G): H 7.717 7.717 7.910 -0.193 RESID 53 (L): N 119.090 119.090 120.143 -1.053 RESID 53 (L): HA 4.665 4.665 4.685 -0.020 RESID 53 (L): C 175.849 175.849 175.973 -0.124 RESID 53 (L): CA 52.898 52.898 53.150 -0.252 RESID 53 (L): CB 45.944 45.944 45.296 0.648 RESID 53 (L): H 8.072 8.072 8.107 -0.035 RESID 54 (S): N 114.717 114.717 118.043 -3.326 RESID 54 (S): HA 4.729 4.729 4.650 0.079 RESID 54 (S): C 175.812 175.812 175.073 0.739 RESID 54 (S): CA 56.303 56.303 57.628 -1.325 RESID 54 (S): CB 64.421 64.421 64.370 0.051 RESID 54 (S): H 8.528 8.528 8.541 -0.013 RESID 55 (M): N 126.367 126.367 124.827 1.540 RESID 55 (M): HA 4.308 4.308 4.148 0.160 RESID 55 (M): C 177.479 177.479 177.552 -0.073 RESID 55 (M): CA 57.852 57.852 58.324 -0.472 RESID 55 (M): CB 32.631 32.631 31.852 0.778 RESID 55 (M): H 9.001 9.001 9.100 -0.099 RESID 56 (R): N 114.267 114.267 116.084 -1.817 RESID 56 (R): HA 4.269 4.269 4.220 0.049 RESID 56 (R): C 177.454 177.454 178.343 -0.889 RESID 56 (R): CA 57.480 57.480 58.217 -0.737 RESID 56 (R): CB 30.111 30.111 29.583 0.528 RESID 56 (R): H 8.044 8.044 8.420 -0.376 RESID 57 (Q): N 115.692 115.692 116.906 -1.214 RESID 57 (Q): HA 4.440 4.440 4.341 0.099 RESID 57 (Q): C 175.187 175.187 176.316 -1.129 RESID 57 (Q): CA 55.887 55.887 57.544 -1.657 RESID 57 (Q): CB 31.048 31.048 30.195 0.853 RESID 57 (Q): H 7.825 7.825 7.655 0.170 RESID 58 (I): N 115.269 115.269 114.055 1.214 RESID 58 (I): HA 4.967 4.967 5.006 -0.039 RESID 58 (I): C 174.254 174.254 174.825 -0.571 RESID 58 (I): CA 58.963 58.963 59.272 -0.309 RESID 58 (I): CB 41.220 41.220 40.547 0.673 RESID 58 (I): H 7.330 7.330 8.104 -0.774 RESID 59 (R): N 121.193 121.193 119.234 1.959 RESID 59 (R): HA 4.615 4.615 4.852 -0.237 RESID 59 (R): C 173.710 173.710 174.499 -0.789 RESID 59 (R): CA 53.767 53.767 54.426 -0.659 RESID 59 (R): CB 33.272 33.272 33.866 -0.594 RESID 59 (R): H 8.481 8.481 8.547 -0.066 RESID 60 (F): N 120.143 120.143 123.854 -3.711 RESID 60 (F): HA 5.312 5.312 4.886 0.426 RESID 60 (F): C 176.008 176.008 175.682 0.326 RESID 60 (F): CA 56.197 56.197 57.409 -1.212 RESID 60 (F): CB 41.686 41.686 40.540 1.146 RESID 60 (F): H 9.077 9.077 9.306 -0.229 RESID 61 (R): N 121.905 121.905 123.052 -1.147 RESID 61 (R): HA 5.215 5.215 5.038 0.177 RESID 61 (R): C 173.746 173.746 173.678 0.068 RESID 61 (R): CA 54.878 54.878 55.632 -0.754 RESID 61 (R): CB 35.959 35.959 34.885 1.074 RESID 61 (R): H 9.557 9.557 9.092 0.465 RESID 62 (F): N 120.262 120.262 124.647 -4.385 RESID 62 (F): HA 5.322 5.322 4.975 0.347 RESID 62 (F): C 175.229 175.229 174.187 1.042 RESID 62 (F): CA 55.932 55.932 57.881 -1.949 RESID 62 (F): CB 41.890 41.890 43.225 -1.335 RESID 62 (F): H 8.993 8.993 9.289 -0.296 RESID 63 (D): N 132.180 132.180 126.815 5.365 RESID 63 (D): HA 4.010 4.010 4.076 -0.066 RESID 63 (D): C 175.892 175.892 176.607 -0.715 RESID 63 (D): CA 54.508 54.508 55.158 -0.650 RESID 63 (D): CB 39.233 39.233 39.721 -0.488 RESID 63 (D): H 9.496 9.496 9.027 0.469 RESID 64 (G): N 102.559 102.559 103.600 -1.041 RESID 64 (G): C 173.980 173.980 173.642 0.338 RESID 64 (G): CA 45.237 45.237 45.362 -0.125 RESID 64 (G): H 8.722 8.722 8.743 -0.021 RESID 65 (Q): N 120.799 120.799 118.774 2.025 RESID 65 (Q): HA 4.904 4.904 4.946 -0.042 RESID 65 (Q): C 173.282 173.282 173.026 0.256 RESID 65 (Q): CA 52.237 52.237 52.138 0.099 RESID 65 (Q): CB 30.021 30.021 29.578 0.443 RESID 65 (Q): H 7.878 7.878 7.489 0.389 RESID 66 (P): HA 4.691 4.691 4.799 -0.108 RESID 66 (P): C 176.295 176.295 176.475 -0.180 RESID 66 (P): CA 63.299 63.299 63.005 0.294 RESID 66 (P): CB 32.410 32.410 32.333 0.077 RESID 67 (I): N 119.571 119.571 117.373 2.198 RESID 67 (I): HA 4.399 4.399 4.870 -0.471 RESID 67 (I): C 175.006 175.006 174.389 0.617 RESID 67 (I): CA 60.322 60.322 59.146 1.176 RESID 67 (I): CB 40.314 40.314 41.116 -0.802 RESID 67 (I): H 7.914 7.914 8.587 -0.673 RESID 68 (N): N 123.953 123.953 116.983 6.970 RESID 68 (N): HA 4.976 4.976 5.072 -0.096 RESID 68 (N): C 175.971 175.971 175.714 0.257 RESID 68 (N): CA 51.994 51.994 51.658 0.336 RESID 68 (N): CB 41.074 41.074 41.352 -0.278 RESID 68 (N): H 9.208 9.208 8.176 1.032 RESID 69 (E): N 120.143 120.143 117.969 2.174 RESID 69 (E): HA 3.741 3.741 3.906 -0.165 RESID 69 (E): C 175.838 175.838 176.611 -0.773 RESID 69 (E): CA 59.799 59.799 58.717 1.083 RESID 69 (E): CB 30.629 30.629 29.364 1.264 RESID 69 (E): H 9.077 9.077 8.824 0.253 RESID 70 (T): N 102.126 102.126 111.780 -9.654 RESID 70 (T): HA 4.158 4.158 4.262 -0.104 RESID 70 (T): C 175.613 175.613 174.043 1.570 RESID 70 (T): CA 61.574 61.574 61.311 0.263 RESID 70 (T): CB 69.309 69.309 68.340 0.969 RESID 70 (T): H 7.237 7.237 7.668 -0.431 RESID 71 (D): N 123.257 123.257 120.820 2.437 RESID 71 (D): HA 4.723 4.723 4.810 -0.087 RESID 71 (D): C 175.050 175.050 174.505 0.545 RESID 71 (D): CA 55.242 55.242 52.989 2.253 RESID 71 (D): CB 42.034 42.034 43.071 -1.037 RESID 71 (D): H 7.545 7.545 7.825 -0.280 RESID 72 (T): N 108.703 108.703 108.393 0.310 RESID 72 (T): HA 5.040 5.040 4.860 0.180 RESID 72 (T): C 173.366 173.366 173.764 -0.398 RESID 72 (T): CA 57.480 57.480 57.478 0.002 RESID 72 (T): CB 69.394 69.394 71.528 -2.134 RESID 72 (T): H 7.416 7.416 8.042 -0.626 RESID 73 (P): HA 4.207 4.207 4.115 0.092 RESID 73 (P): C 178.772 178.772 177.292 1.480 RESID 73 (P): CA 65.600 65.600 65.123 0.477 RESID 73 (P): CB 32.155 32.155 31.552 0.603 RESID 74 (A): N 116.924 116.924 119.816 -2.892 RESID 74 (A): HA 4.028 4.028 4.178 -0.150 RESID 74 (A): C 181.479 181.479 179.280 2.199 RESID 74 (A): CA 54.630 54.630 53.875 0.755 RESID 74 (A): CB 18.428 18.428 18.284 0.144 RESID 74 (A): H 8.296 8.296 7.781 0.515 RESID 75 (Q): N 120.198 120.198 118.836 1.362 RESID 75 (Q): HA 3.989 3.989 4.194 -0.205 RESID 75 (Q): C 177.971 177.971 177.959 0.012 RESID 75 (Q): CA 58.460 58.460 57.994 0.466 RESID 75 (Q): CB 28.722 28.722 29.228 -0.506 RESID 75 (Q): H 7.978 7.978 7.661 0.317 RESID 76 (L): N 116.933 116.933 114.138 2.795 RESID 76 (L): HA 4.327 4.327 4.484 -0.157 RESID 76 (L): C 174.709 174.709 176.060 -1.351 RESID 76 (L): CA 54.373 54.373 54.851 -0.478 RESID 76 (L): CB 42.176 42.176 42.361 -0.185 RESID 76 (L): H 7.407 7.407 7.485 -0.078 RESID 77 (E): N 114.084 114.084 116.012 -1.928 RESID 77 (E): HA 3.802 3.802 3.918 -0.116 RESID 77 (E): C 176.036 176.036 175.749 0.287 RESID 77 (E): CA 57.246 57.246 57.058 0.188 RESID 77 (E): CB 26.480 26.480 27.199 -0.719 RESID 77 (E): H 7.692 7.692 8.000 -0.308 RESID 78 (M): N 116.523 116.523 119.701 -3.178 RESID 78 (M): HA 4.210 4.210 4.315 -0.105 RESID 78 (M): C 175.182 175.182 175.609 -0.427 RESID 78 (M): CA 56.863 56.863 56.834 0.029 RESID 78 (M): CB 34.776 34.776 33.700 1.076 RESID 78 (M): H 7.794 7.794 8.581 -0.787 RESID 79 (E): N 121.947 121.947 117.945 4.002 RESID 79 (E): HA 4.491 4.491 4.647 -0.156 RESID 79 (E): C 174.576 174.576 175.012 -0.436 RESID 79 (E): CA 53.549 53.549 55.127 -1.579 RESID 79 (E): CB 33.202 33.202 32.083 1.119 RESID 79 (E): H 9.387 9.387 8.416 0.971 RESID 80 (D): N 118.098 118.098 120.505 -2.407 RESID 80 (D): HA 4.526 4.526 4.494 0.032 RESID 80 (D): C 177.424 177.424 176.463 0.961 RESID 80 (D): CA 56.902 56.902 55.035 1.867 RESID 80 (D): CB 41.911 41.911 41.375 0.536 RESID 80 (D): H 8.471 8.471 8.520 -0.049 RESID 81 (E): N 116.425 116.425 116.770 -0.345 RESID 81 (E): HA 3.713 3.713 3.900 -0.187 RESID 81 (E): C 175.549 175.549 175.374 0.175 RESID 81 (E): CA 58.291 58.291 58.168 0.123 RESID 81 (E): CB 26.258 26.258 28.502 -2.244 RESID 81 (E): H 9.510 9.510 8.763 0.747 RESID 82 (D): N 120.671 120.671 118.880 1.791 RESID 82 (D): HA 4.866 4.866 4.850 0.016 RESID 82 (D): C 174.496 174.496 175.059 -0.563 RESID 82 (D): CA 55.881 55.881 53.934 1.946 RESID 82 (D): CB 42.038 42.038 43.283 -1.245 RESID 82 (D): H 8.025 8.025 7.713 0.312 RESID 83 (T): N 113.661 113.661 115.303 -1.642 RESID 83 (T): HA 5.183 5.183 5.421 -0.238 RESID 83 (T): C 174.030 174.030 173.914 0.116 RESID 83 (T): CA 62.228 62.228 61.078 1.150 RESID 83 (T): CB 71.495 71.495 71.198 0.297 RESID 83 (T): H 8.430 8.430 8.292 0.138 RESID 84 (I): N 127.249 127.249 125.683 1.566 RESID 84 (I): HA 4.548 4.548 4.452 0.096 RESID 84 (I): C 173.653 173.653 174.336 -0.683 RESID 84 (I): CA 60.477 60.477 60.214 0.263 RESID 84 (I): CB 40.992 40.992 39.725 1.267 RESID 84 (I): H 9.469 9.469 9.234 0.235 RESID 85 (D): N 126.432 126.432 128.540 -2.108 RESID 85 (D): HA 5.306 5.306 5.034 0.272 RESID 85 (D): C 174.862 174.862 175.335 -0.473 RESID 85 (D): CA 54.132 54.132 53.972 0.160 RESID 85 (D): CB 44.907 44.907 41.754 3.153 RESID 85 (D): H 9.018 9.018 8.960 0.058 RESID 86 (V): N 118.699 118.699 122.664 -3.965 RESID 86 (V): HA 4.692 4.692 4.484 0.208 RESID 86 (V): C 174.851 174.851 174.173 0.678 RESID 86 (V): CA 60.109 60.109 61.112 -1.003 RESID 86 (V): CB 34.234 34.234 33.408 0.826 RESID 86 (V): H 7.797 7.797 8.231 -0.434 RESID 87 (F): N 124.649 124.649 125.509 -0.860 RESID 87 (F): HA 4.696 4.696 4.885 -0.189 RESID 87 (F): C 174.190 174.190 173.846 0.344 RESID 87 (F): CA 56.195 56.195 55.910 0.285 RESID 87 (F): CB 42.049 42.049 42.963 -0.914 RESID 87 (F): H 8.671 8.671 8.771 -0.100 RESID 88 (Q): N 121.567 121.567 118.789 2.778 RESID 88 (Q): HA 4.624 4.624 4.876 -0.252 RESID 88 (Q): C 175.350 175.350 176.006 -0.656 RESID 88 (Q): CA 55.415 55.415 55.380 0.035 RESID 88 (Q): CB 29.947 29.947 29.594 0.353 RESID 88 (Q): H 8.655 8.655 8.758 -0.103 RESID 89 (Q): N 123.164 123.164 125.741 -2.577 RESID 89 (Q): HA 4.313 4.313 4.641 -0.328 RESID 89 (Q): C 175.364 175.364 175.526 -0.162 RESID 89 (Q): CA 55.713 55.713 55.139 0.574 RESID 89 (Q): CB 29.759 29.759 27.389 2.370 RESID 89 (Q): H 8.347 8.347 8.460 -0.113 RESID 90 (Q): N 123.131 123.131 120.276 2.855 RESID 90 (Q): HA 4.255 4.255 4.237 0.018 RESID 90 (Q): C 176.156 176.156 177.002 -0.846 RESID 90 (Q): CA 56.220 56.220 57.603 -1.383 RESID 90 (Q): CB 29.587 29.587 29.189 0.398 RESID 90 (Q): H 8.705 8.705 8.448 0.257 RESID 91 (T): N 115.767 115.767 113.492 2.275 RESID 91 (T): HA 4.355 4.355 4.245 0.110 RESID 91 (T): C 174.980 174.980 175.509 -0.529 RESID 91 (T): CA 62.013 62.013 63.108 -1.095 RESID 91 (T): CB 69.846 69.846 69.212 0.634 RESID 91 (T): H 8.359 8.359 8.155 0.204 RESID 92 (G): N 111.903 111.903 109.056 2.847 RESID 92 (G): C 173.616 173.616 173.522 0.094 RESID 92 (G): CA 45.293 45.293 45.076 0.217 RESID 92 (G): H 8.527 8.527 8.095 0.432 N HA C CA CB H RESID 3 (D): 1.825 -0.135 0.227 1.057 -0.413 0.017 RESID 4 (E): 1.434 -0.040 0.331 0.313 1.378 0.045 RESID 5 (K): 6.995 0.220 -0.044 -2.003 2.593 0.385 RESID 6 (P): ----- -0.173 0.452 0.925 -0.325 ----- RESID 7 (K): 5.145 -0.004 0.226 -0.804 0.213 0.183 RESID 8 (E): 2.152 -0.200 0.484 0.762 -0.532 0.746 RESID 9 (G): -1.459 ----- -1.431 -0.202 ----- -0.275 RESID 10 (V): -0.566 0.191 0.444 1.383 3.431 -0.567 RESID 11 (K): 6.889 0.314 0.657 -1.584 2.263 0.430 RESID 12 (T): 5.452 -0.035 -0.079 0.170 -0.141 0.526 RESID 13 (E): 2.757 -0.152 0.997 0.343 -0.656 0.585 RESID 14 (N): 1.367 0.433 0.191 -0.022 1.484 -0.188 RESID 15 (N): 3.040 0.014 -0.179 0.233 -0.403 0.394 RESID 16 (D): 2.795 -0.093 0.797 0.759 1.931 -0.339 RESID 17 (H): -1.833 -0.284 1.340 2.306 -0.419 0.417 RESID 18 (I): 1.010 0.019 -1.701 0.739 0.443 0.163 RESID 19 (N): 1.724 0.212 0.170 0.024 0.582 0.448 RESID 20 (L): -0.893 0.309 -0.424 -0.199 4.291 0.343 RESID 21 (K): -4.704 -0.135 0.320 -0.146 -1.104 -0.475 RESID 22 (V): -2.996 0.531 1.619 0.521 -0.447 -0.078 RESID 23 (A): 3.367 0.124 1.194 0.455 -1.429 0.240 RESID 24 (G): -0.098 ----- 0.907 0.314 ----- -0.401 RESID 25 (Q): -3.000 0.230 -0.758 0.105 0.478 0.691 RESID 26 (D): -1.463 -0.106 -0.334 -0.616 -0.921 0.325 RESID 27 (G): 1.546 ----- -0.312 0.124 ----- -0.145 RESID 28 (S): -1.500 -0.221 1.292 -0.894 0.504 0.021 RESID 29 (V): -2.804 -0.447 1.243 1.597 0.167 0.136 RESID 30 (V): 1.010 -0.122 0.741 0.231 -2.255 -0.755 RESID 31 (Q): 2.884 0.610 0.836 0.474 -0.375 0.309 RESID 32 (F): -2.165 -0.235 -0.790 1.211 2.031 0.471 RESID 33 (K): -0.260 0.380 0.843 -0.153 -0.128 0.000 RESID 34 (I): 3.175 0.150 -0.738 0.670 -0.132 0.083 RESID 35 (K): 3.774 0.024 0.314 0.239 -0.959 -0.189 RESID 36 (R): -6.741 -0.448 -0.812 0.989 -0.559 -0.843 RESID 37 (H): -1.409 0.040 0.203 0.748 -1.043 -0.508 RESID 38 (T): 1.564 0.017 -2.981 -0.584 1.550 -0.350 RESID 39 (P): ----- -0.282 0.354 -0.066 -0.211 ----- RESID 40 (L): -0.956 -0.166 -1.270 0.728 0.919 0.345 RESID 41 (S): -0.002 0.110 -0.152 -0.126 ----- 0.380 RESID 42 (K): -0.856 -0.007 0.190 0.745 0.234 0.239 RESID 43 (L): 5.095 -0.335 -1.353 0.935 1.540 -0.264 RESID 44 (M): -1.108 -0.221 -0.286 0.317 0.760 -0.128 RESID 45 (K): 0.661 -0.157 -0.646 1.001 0.688 0.062 RESID 46 (A): -1.939 0.149 1.800 -0.188 0.248 -0.466 RESID 47 (Y): 0.318 -0.369 -0.544 0.975 -0.730 0.402 RESID 48 (C): 0.351 -0.260 -0.138 3.902 -0.746 0.313 RESID 49 (E): -2.698 -0.011 0.509 0.022 -0.042 0.017 RESID 50 (R): 3.105 -0.211 -0.018 1.179 -0.265 0.118 RESID 51 (Q): -4.470 -0.088 -0.247 -0.303 1.311 -0.215 RESID 52 (G): 1.739 ----- 0.892 1.233 ----- -0.193 RESID 53 (L): -1.053 -0.020 -0.124 -0.252 0.648 -0.035 RESID 54 (S): -3.326 0.079 0.739 -1.325 0.051 -0.013 RESID 55 (M): 1.540 0.160 -0.073 -0.472 0.778 -0.099 RESID 56 (R): -1.817 0.049 -0.889 -0.737 0.528 -0.376 RESID 57 (Q): -1.214 0.099 -1.129 -1.657 0.853 0.170 RESID 58 (I): 1.214 -0.039 -0.571 -0.309 0.673 -0.774 RESID 59 (R): 1.959 -0.237 -0.789 -0.659 -0.594 -0.066 RESID 60 (F): -3.711 0.426 0.326 -1.212 1.146 -0.229 RESID 61 (R): -1.147 0.177 0.068 -0.754 1.074 0.465 RESID 62 (F): -4.385 0.347 1.042 -1.949 -1.335 -0.296 RESID 63 (D): 5.365 -0.066 -0.715 -0.650 -0.488 0.469 RESID 64 (G): -1.041 ----- 0.338 -0.125 ----- -0.021 RESID 65 (Q): 2.025 -0.042 0.256 0.099 0.443 0.389 RESID 66 (P): ----- -0.108 -0.180 0.294 0.077 ----- RESID 67 (I): 2.198 -0.471 0.617 1.176 -0.802 -0.673 RESID 68 (N): 6.970 -0.096 0.257 0.336 -0.278 1.032 RESID 69 (E): 2.174 -0.165 -0.773 1.083 1.264 0.253 RESID 70 (T): -9.654 -0.104 1.570 0.263 0.969 -0.431 RESID 71 (D): 2.437 -0.087 0.545 2.253 -1.037 -0.280 RESID 72 (T): 0.310 0.180 -0.398 0.002 -2.134 -0.626 RESID 73 (P): ----- 0.092 1.480 0.477 0.603 ----- RESID 74 (A): -2.892 -0.150 2.199 0.755 0.144 0.515 RESID 75 (Q): 1.362 -0.205 0.012 0.466 -0.506 0.317 RESID 76 (L): 2.795 -0.157 -1.351 -0.478 -0.185 -0.078 RESID 77 (E): -1.928 -0.116 0.287 0.188 -0.719 -0.308 RESID 78 (M): -3.178 -0.105 -0.427 0.029 1.076 -0.787 RESID 79 (E): 4.002 -0.156 -0.436 -1.579 1.119 0.971 RESID 80 (D): -2.407 0.032 0.961 1.867 0.536 -0.049 RESID 81 (E): -0.345 -0.187 0.175 0.123 -2.244 0.747 RESID 82 (D): 1.791 0.016 -0.563 1.946 -1.245 0.312 RESID 83 (T): -1.642 -0.238 0.116 1.150 0.297 0.138 RESID 84 (I): 1.566 0.096 -0.683 0.263 1.267 0.235 RESID 85 (D): -2.108 0.272 -0.473 0.160 3.153 0.058 RESID 86 (V): -3.965 0.208 0.678 -1.003 0.826 -0.434 RESID 87 (F): -0.860 -0.189 0.344 0.285 -0.914 -0.100 RESID 88 (Q): 2.778 -0.252 -0.656 0.035 0.353 -0.103 RESID 89 (Q): -2.577 -0.328 -0.162 0.574 2.370 -0.113 RESID 90 (Q): 2.855 0.018 -0.846 -1.383 0.398 0.257 RESID 91 (T): 2.275 0.110 -0.529 -1.095 0.634 0.204 RESID 92 (G): 2.847 ----- 0.094 0.217 ----- 0.432 DATA CS_STAT_INFO N RMS: 3.045 ppm Count: 87 Average Difference: -0.341 +/- 3.043 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 97 Average Difference: -0.003 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.855 ppm Count: 91 Average Difference: -0.071 +/- 0.856 ppm DATA CS_STAT_INFO CA RMS: 0.975 ppm Count: 91 Average Difference: -0.197 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 1.235 ppm Count: 84 Average Difference: -0.304 +/- 1.204 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 87 Average Difference: -0.039 +/- 0.400 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.357 124.357 123.905 0.452 RESID 2 (A): HA 4.216 4.216 4.239 -0.023 RESID 2 (A): C 177.451 177.451 177.342 0.109 RESID 2 (A): CA 52.851 52.851 53.413 -0.562 RESID 2 (A): CB 19.301 19.301 17.832 1.469 RESID 2 (A): H 8.017 8.017 8.348 -0.331 RESID 3 (D): N 119.185 119.185 114.701 4.484 RESID 3 (D): HA 4.542 4.542 4.457 0.084 RESID 3 (D): C 176.037 176.037 177.015 -0.978 RESID 3 (D): CA 54.302 54.302 55.148 -0.847 RESID 3 (D): CB 41.156 41.156 40.303 0.853 RESID 3 (D): H 8.240 8.240 8.259 -0.019 RESID 4 (E): N 121.096 121.096 119.985 1.111 RESID 4 (E): HA 4.231 4.231 4.247 -0.016 RESID 4 (E): C 176.194 176.194 176.146 0.048 RESID 4 (E): CA 56.263 56.263 58.539 -2.276 RESID 4 (E): CB 30.430 30.430 30.887 -0.458 RESID 4 (E): H 8.208 8.208 7.728 0.480 RESID 5 (K): N 123.984 123.984 117.500 6.484 RESID 5 (K): HA 4.385 4.385 4.749 -0.364 RESID 5 (K): C 174.358 174.358 174.402 -0.044 RESID 5 (K): CA 54.128 54.128 52.999 1.129 RESID 5 (K): CB 32.221 32.221 31.940 0.281 RESID 5 (K): H 8.327 8.327 7.463 0.864 RESID 6 (P): HA 4.381 4.381 4.600 -0.219 RESID 6 (P): C 176.951 176.951 176.819 0.132 RESID 6 (P): CA 63.660 63.660 62.443 1.217 RESID 6 (P): CB 32.022 32.022 32.544 -0.522 RESID 7 (K): N 122.482 122.482 117.297 5.185 RESID 7 (K): HA 4.222 4.222 4.271 -0.049 RESID 7 (K): C 176.743 176.743 176.942 -0.199 RESID 7 (K): CA 56.395 56.395 57.000 -0.605 RESID 7 (K): CB 32.923 32.923 32.280 0.643 RESID 7 (K): H 8.534 8.534 8.377 0.158 RESID 8 (E): N 122.135 122.135 119.924 2.211 RESID 8 (E): HA 4.228 4.228 4.394 -0.166 RESID 8 (E): C 176.850 176.850 176.933 -0.083 RESID 8 (E): CA 56.473 56.473 56.171 0.302 RESID 8 (E): CB 30.307 30.307 29.593 0.714 RESID 8 (E): H 8.496 8.496 7.916 0.580 RESID 9 (G): N 110.369 110.369 112.396 -2.027 RESID 9 (G): C 173.903 173.903 174.294 -0.391 RESID 9 (G): CA 45.244 45.244 45.160 0.084 RESID 9 (G): H 8.479 8.479 8.606 -0.127 RESID 10 (V): N 119.650 119.650 120.986 -1.336 RESID 10 (V): HA 4.066 4.066 4.032 0.034 RESID 10 (V): C 176.228 176.228 175.304 0.924 RESID 10 (V): CA 62.286 62.286 62.861 -0.575 RESID 10 (V): CB 32.727 32.727 32.217 0.511 RESID 10 (V): H 7.990 7.990 7.707 0.283 RESID 11 (K): N 126.003 126.003 130.032 -4.029 RESID 11 (K): HA 4.389 4.389 4.559 -0.170 RESID 11 (K): C 176.694 176.694 176.156 0.538 RESID 11 (K): CA 56.141 56.141 55.562 0.578 RESID 11 (K): CB 32.958 32.958 31.036 1.922 RESID 11 (K): H 8.543 8.543 8.545 -0.002 RESID 12 (T): N 116.466 116.466 118.728 -2.262 RESID 12 (T): HA 4.262 4.262 4.408 -0.146 RESID 12 (T): C 174.495 174.495 173.921 0.574 RESID 12 (T): CA 61.914 61.914 62.629 -0.715 RESID 12 (T): CB 69.737 69.737 69.099 0.638 RESID 12 (T): H 8.269 8.269 8.308 -0.039 RESID 13 (E): N 123.263 123.263 120.663 2.600 RESID 13 (E): HA 4.260 4.260 4.419 -0.159 RESID 13 (E): C 175.984 175.984 174.805 1.179 RESID 13 (E): CA 56.475 56.475 55.320 1.155 RESID 13 (E): CB 30.476 30.476 30.828 -0.353 RESID 13 (E): H 8.520 8.520 7.884 0.636 RESID 14 (N): N 120.049 120.049 117.990 2.059 RESID 14 (N): HA 4.922 4.922 4.940 -0.018 RESID 14 (N): C 174.762 174.762 173.386 1.376 RESID 14 (N): CA 52.976 52.976 53.314 -0.338 RESID 14 (N): CB 38.747 38.747 40.148 -1.401 RESID 14 (N): H 8.544 8.544 8.537 0.007 RESID 15 (N): N 120.520 120.520 120.145 0.375 RESID 15 (N): HA 4.638 4.638 4.952 -0.314 RESID 15 (N): C 174.866 174.866 174.238 0.628 RESID 15 (N): CA 53.310 53.310 53.030 0.280 RESID 15 (N): CB 39.038 39.038 40.501 -1.463 RESID 15 (N): H 8.640 8.640 8.548 0.092 RESID 16 (D): N 119.777 119.777 124.414 -4.637 RESID 16 (D): HA 4.560 4.560 4.619 -0.059 RESID 16 (D): C 175.853 175.853 174.660 1.193 RESID 16 (D): CA 54.473 54.473 54.952 -0.479 RESID 16 (D): CB 40.958 40.958 41.723 -0.765 RESID 16 (D): H 8.351 8.351 8.709 -0.358 RESID 17 (H): N 117.026 117.026 117.726 -0.700 RESID 17 (H): HA 4.814 4.814 4.349 0.465 RESID 17 (H): C 174.959 174.959 173.637 1.322 RESID 17 (H): CA 57.197 57.197 56.642 0.555 RESID 17 (H): CB 32.020 32.020 27.989 4.030 RESID 17 (H): H 8.181 8.181 8.242 -0.061 RESID 18 (I): N 117.742 117.742 117.712 0.030 RESID 18 (I): HA 4.597 4.597 4.548 0.049 RESID 18 (I): C 172.756 172.756 174.109 -1.353 RESID 18 (I): CA 59.776 59.776 58.916 0.860 RESID 18 (I): CB 42.222 42.222 41.550 0.672 RESID 18 (I): H 9.123 9.123 8.723 0.400 RESID 19 (N): N 122.452 122.452 121.589 0.863 RESID 19 (N): HA 5.438 5.438 5.355 0.083 RESID 19 (N): C 174.654 174.654 174.486 0.168 RESID 19 (N): CA 52.270 52.270 52.299 -0.029 RESID 19 (N): CB 40.286 40.286 39.036 1.250 RESID 19 (N): H 8.999 8.999 8.644 0.355 RESID 20 (L): N 123.320 123.320 124.837 -1.517 RESID 20 (L): HA 5.076 5.076 4.702 0.374 RESID 20 (L): C 175.761 175.761 175.850 -0.089 RESID 20 (L): CA 52.915 52.915 53.912 -0.997 RESID 20 (L): CB 46.773 46.773 43.826 2.947 RESID 20 (L): H 9.035 9.035 8.853 0.182 RESID 21 (K): N 120.598 120.598 125.448 -4.850 RESID 21 (K): HA 4.879 4.879 5.110 -0.231 RESID 21 (K): C 175.198 175.198 175.035 0.163 RESID 21 (K): CA 55.039 55.039 55.212 -0.173 RESID 21 (K): CB 34.531 34.531 35.485 -0.954 RESID 21 (K): H 8.638 8.638 9.255 -0.617 RESID 22 (V): N 121.555 121.555 126.250 -4.695 RESID 22 (V): HA 4.888 4.888 4.241 0.647 RESID 22 (V): C 175.437 175.437 173.719 1.718 RESID 22 (V): CA 61.217 61.217 61.273 -0.056 RESID 22 (V): CB 32.552 32.552 33.683 -1.131 RESID 22 (V): H 9.184 9.184 9.372 -0.188 RESID 23 (A): N 133.027 133.027 129.915 3.112 RESID 23 (A): HA 5.249 5.249 5.223 0.026 RESID 23 (A): C 176.917 176.917 176.078 0.839 RESID 23 (A): CA 50.781 50.781 50.056 0.725 RESID 23 (A): CB 21.085 21.085 22.527 -1.442 RESID 23 (A): H 9.295 9.295 8.942 0.353 RESID 24 (G): N 109.945 109.945 109.915 0.030 RESID 24 (G): C 175.915 175.915 175.343 0.572 RESID 24 (G): CA 43.805 43.805 43.527 0.278 RESID 24 (G): H 8.617 8.617 9.031 -0.414 RESID 25 (Q): N 120.801 120.801 122.694 -1.893 RESID 25 (Q): HA 4.149 4.149 3.930 0.219 RESID 25 (Q): C 175.932 175.932 177.131 -1.199 RESID 25 (Q): CA 57.766 57.766 57.695 0.071 RESID 25 (Q): CB 28.730 28.730 28.167 0.563 RESID 25 (Q): H 9.023 9.023 8.598 0.425 RESID 26 (D): N 116.965 116.965 118.539 -1.574 RESID 26 (D): HA 4.492 4.492 4.511 -0.019 RESID 26 (D): C 176.827 176.827 177.255 -0.428 RESID 26 (D): CA 53.178 53.178 54.136 -0.958 RESID 26 (D): CB 40.072 40.072 41.000 -0.928 RESID 26 (D): H 8.293 8.293 8.137 0.156 RESID 27 (G): N 108.378 108.378 106.014 2.364 RESID 27 (G): C 174.270 174.270 174.633 -0.363 RESID 27 (G): CA 45.234 45.234 44.784 0.450 RESID 27 (G): H 7.894 7.894 7.899 -0.005 RESID 28 (S): N 116.942 116.942 118.722 -1.780 RESID 28 (S): HA 4.325 4.325 4.456 -0.131 RESID 28 (S): C 174.488 174.488 173.369 1.119 RESID 28 (S): CA 58.470 58.470 60.021 -1.551 RESID 28 (S): CB 63.794 63.794 63.867 -0.073 RESID 28 (S): H 8.016 8.016 7.752 0.264 RESID 29 (V): N 122.579 122.579 124.235 -1.656 RESID 29 (V): HA 4.949 4.949 5.377 -0.428 RESID 29 (V): C 175.460 175.460 174.114 1.346 RESID 29 (V): CA 61.963 61.963 60.214 1.749 RESID 29 (V): CB 35.098 35.098 35.192 -0.094 RESID 29 (V): H 8.596 8.596 8.174 0.422 RESID 30 (V): N 127.346 127.346 126.342 1.004 RESID 30 (V): HA 4.338 4.338 4.446 -0.108 RESID 30 (V): C 174.278 174.278 173.508 0.770 RESID 30 (V): CA 60.940 60.940 60.885 0.055 RESID 30 (V): CB 34.937 34.937 36.978 -2.041 RESID 30 (V): H 8.616 8.616 9.126 -0.510 RESID 31 (Q): N 125.275 125.275 122.831 2.444 RESID 31 (Q): HA 5.187 5.187 4.584 0.603 RESID 31 (Q): C 174.809 174.809 174.246 0.563 RESID 31 (Q): CA 55.144 55.144 54.523 0.622 RESID 31 (Q): CB 31.136 31.136 30.765 0.371 RESID 31 (Q): H 8.509 8.509 8.164 0.345 RESID 32 (F): N 121.076 121.076 126.112 -5.036 RESID 32 (F): HA 4.691 4.691 4.974 -0.283 RESID 32 (F): C 173.581 173.581 174.525 -0.944 RESID 32 (F): CA 57.443 57.443 56.445 0.998 RESID 32 (F): CB 44.791 44.791 43.543 1.248 RESID 32 (F): H 9.092 9.092 8.823 0.269 RESID 33 (K): N 122.799 122.799 121.614 1.185 RESID 33 (K): HA 5.322 5.322 5.371 -0.049 RESID 33 (K): C 176.085 176.085 175.696 0.389 RESID 33 (K): CA 55.498 55.498 55.655 -0.157 RESID 33 (K): CB 33.944 33.944 34.544 -0.600 RESID 33 (K): H 8.492 8.492 8.455 0.037 RESID 34 (I): N 122.657 122.657 118.738 3.919 RESID 34 (I): HA 4.828 4.828 4.819 0.009 RESID 34 (I): C 173.499 173.499 174.366 -0.867 RESID 34 (I): CA 59.376 59.376 58.826 0.550 RESID 34 (I): CB 42.330 42.330 42.685 -0.355 RESID 34 (I): H 8.992 8.992 9.149 -0.157 RESID 35 (K): N 124.059 124.059 121.211 2.848 RESID 35 (K): HA 4.445 4.445 4.553 -0.108 RESID 35 (K): C 178.483 178.483 178.039 0.444 RESID 35 (K): CA 56.904 56.904 56.269 0.635 RESID 35 (K): CB 32.287 32.287 33.633 -1.346 RESID 35 (K): H 8.300 8.300 8.357 -0.057 RESID 36 (R): N 117.933 117.933 121.799 -3.866 RESID 36 (R): HA 3.578 3.578 4.156 -0.578 RESID 36 (R): C 175.738 175.738 176.550 -0.812 RESID 36 (R): CA 59.837 59.837 58.776 1.061 RESID 36 (R): CB 29.821 29.821 30.167 -0.346 RESID 36 (R): H 8.100 8.100 9.015 -0.915 RESID 37 (H): N 111.539 111.539 112.793 -1.254 RESID 37 (H): HA 4.770 4.770 4.691 0.079 RESID 37 (H): C 174.708 174.708 174.542 0.166 RESID 37 (H): CA 55.295 55.295 55.789 -0.494 RESID 37 (H): CB 29.599 29.599 29.648 -0.049 RESID 37 (H): H 7.851 7.851 8.275 -0.424 RESID 38 (T): N 121.519 121.519 119.621 1.898 RESID 38 (T): HA 4.535 4.535 4.486 0.049 RESID 38 (T): C 169.861 169.861 172.755 -2.894 RESID 38 (T): CA 60.631 60.631 61.553 -0.922 RESID 38 (T): CB 70.619 70.619 69.350 1.269 RESID 38 (T): H 7.418 7.418 7.295 0.123 RESID 39 (P): HA 4.233 4.233 4.503 -0.270 RESID 39 (P): C 178.342 178.342 177.805 0.537 RESID 39 (P): CA 62.694 62.694 62.358 0.336 RESID 39 (P): CB 32.187 32.187 32.559 -0.372 RESID 40 (L): N 122.652 122.652 121.910 0.742 RESID 40 (L): HA 3.763 3.763 3.982 -0.219 RESID 40 (L): C 177.273 177.273 178.402 -1.129 RESID 40 (L): CA 57.410 57.410 56.795 0.615 RESID 40 (L): CB 41.635 41.635 40.574 1.061 RESID 40 (L): H 9.039 9.039 8.325 0.714 RESID 41 (S): N 115.534 115.534 115.659 -0.125 RESID 41 (S): HA 3.911 3.911 3.828 0.083 RESID 41 (S): C 175.944 175.944 176.238 -0.294 RESID 41 (S): CA 62.095 62.095 61.309 0.786 RESID 41 (S): H 8.352 8.352 8.099 0.253 RESID 42 (K): N 119.411 119.411 121.760 -2.349 RESID 42 (K): HA 3.944 3.944 4.017 -0.073 RESID 42 (K): C 179.055 179.055 178.963 0.092 RESID 42 (K): CA 59.789 59.789 59.003 0.786 RESID 42 (K): CB 32.204 32.204 32.014 0.190 RESID 42 (K): H 7.710 7.710 7.538 0.172 RESID 43 (L): N 122.133 122.133 116.818 5.315 RESID 43 (L): HA 3.560 3.560 4.022 -0.462 RESID 43 (L): C 177.280 177.280 178.588 -1.308 RESID 43 (L): CA 58.004 58.004 57.045 0.959 RESID 43 (L): CB 42.088 42.088 40.633 1.455 RESID 43 (L): H 6.991 6.991 7.313 -0.322 RESID 44 (M): N 119.066 119.066 120.270 -1.204 RESID 44 (M): HA 3.243 3.243 3.200 0.043 RESID 44 (M): C 177.827 177.827 177.954 -0.127 RESID 44 (M): CA 59.623 59.623 59.274 0.349 RESID 44 (M): CB 32.771 32.771 32.035 0.736 RESID 44 (M): H 8.264 8.264 8.415 -0.151 RESID 45 (K): N 118.638 118.638 117.703 0.935 RESID 45 (K): HA 3.972 3.972 4.144 -0.172 RESID 45 (K): C 178.769 178.769 179.180 -0.411 RESID 45 (K): CA 59.871 59.871 58.739 1.131 RESID 45 (K): CB 32.637 32.637 31.980 0.657 RESID 45 (K): H 8.276 8.276 8.135 0.141 RESID 46 (A): N 121.840 121.840 122.564 -0.724 RESID 46 (A): HA 4.233 4.233 4.138 0.095 RESID 46 (A): C 180.750 180.750 179.620 1.130 RESID 46 (A): CA 55.038 55.038 55.052 -0.014 RESID 46 (A): CB 18.475 18.475 18.084 0.391 RESID 46 (A): H 7.542 7.542 7.687 -0.145 RESID 47 (Y): N 120.288 120.288 119.508 0.780 RESID 47 (Y): HA 4.069 4.069 4.460 -0.391 RESID 47 (Y): C 176.899 176.899 177.574 -0.675 RESID 47 (Y): CA 62.994 62.994 62.282 0.712 RESID 47 (Y): CB 38.197 38.197 38.590 -0.393 RESID 47 (Y): H 8.847 8.847 8.377 0.470 RESID 48 (C): N 117.129 117.129 116.898 0.231 RESID 48 (C): HA 3.754 3.754 3.960 -0.206 RESID 48 (C): C 177.235 177.235 177.030 0.205 RESID 48 (C): CA 65.706 65.706 63.906 1.800 RESID 48 (C): CB 26.125 26.125 27.633 -1.508 RESID 48 (C): H 8.366 8.366 7.965 0.401 RESID 49 (E): N 118.750 118.750 119.262 -0.512 RESID 49 (E): HA 4.050 4.050 4.083 -0.033 RESID 49 (E): C 179.244 179.244 178.623 0.621 RESID 49 (E): CA 59.146 59.146 58.855 0.291 RESID 49 (E): CB 29.547 29.547 29.226 0.321 RESID 49 (E): H 8.287 8.287 7.969 0.318 RESID 50 (R): N 119.692 119.692 115.895 3.797 RESID 50 (R): HA 4.045 4.045 4.327 -0.282 RESID 50 (R): C 178.053 178.053 178.202 -0.149 RESID 50 (R): CA 58.720 58.720 57.523 1.197 RESID 50 (R): CB 30.096 30.096 30.376 -0.280 RESID 50 (R): H 8.022 8.022 7.824 0.198 RESID 51 (Q): N 112.560 112.560 117.176 -4.616 RESID 51 (Q): HA 4.251 4.251 4.296 -0.045 RESID 51 (Q): C 176.189 176.189 176.836 -0.647 RESID 51 (Q): CA 54.707 54.707 54.940 -0.233 RESID 51 (Q): CB 30.485 30.485 28.232 2.253 RESID 51 (Q): H 7.757 7.757 8.033 -0.276 RESID 52 (G): N 109.931 109.931 107.004 2.927 RESID 52 (G): C 174.534 174.534 174.215 0.319 RESID 52 (G): CA 46.763 46.763 45.609 1.154 RESID 52 (G): H 7.717 7.717 7.952 -0.235 RESID 53 (L): N 119.090 119.090 120.859 -1.769 RESID 53 (L): HA 4.665 4.665 4.467 0.198 RESID 53 (L): C 175.849 175.849 176.325 -0.476 RESID 53 (L): CA 52.898 52.898 54.216 -1.318 RESID 53 (L): CB 45.944 45.944 43.300 2.644 RESID 53 (L): H 8.072 8.072 7.552 0.520 RESID 54 (S): N 114.717 114.717 115.647 -0.930 RESID 54 (S): HA 4.729 4.729 4.693 0.036 RESID 54 (S): C 175.812 175.812 175.402 0.410 RESID 54 (S): CA 56.303 56.303 56.770 -0.467 RESID 54 (S): CB 64.421 64.421 65.366 -0.945 RESID 54 (S): H 8.528 8.528 8.321 0.207 RESID 55 (M): N 126.367 126.367 123.402 2.965 RESID 55 (M): HA 4.308 4.308 4.286 0.022 RESID 55 (M): C 177.479 177.479 177.079 0.400 RESID 55 (M): CA 57.852 57.852 58.235 -0.383 RESID 55 (M): CB 32.631 32.631 32.163 0.468 RESID 55 (M): H 9.001 9.001 8.915 0.086 RESID 56 (R): N 114.267 114.267 115.933 -1.666 RESID 56 (R): HA 4.269 4.269 4.246 0.023 RESID 56 (R): C 177.454 177.454 177.830 -0.376 RESID 56 (R): CA 57.480 57.480 57.568 -0.088 RESID 56 (R): CB 30.111 30.111 29.943 0.168 RESID 56 (R): H 8.044 8.044 8.093 -0.049 RESID 57 (Q): N 115.692 115.692 116.526 -0.834 RESID 57 (Q): HA 4.440 4.440 4.260 0.180 RESID 57 (Q): C 175.187 175.187 176.345 -1.158 RESID 57 (Q): CA 55.887 55.887 58.050 -2.163 RESID 57 (Q): CB 31.048 31.048 29.476 1.572 RESID 57 (Q): H 7.825 7.825 7.755 0.070 RESID 58 (I): N 115.269 115.269 113.227 2.042 RESID 58 (I): HA 4.967 4.967 5.167 -0.200 RESID 58 (I): C 174.254 174.254 174.583 -0.329 RESID 58 (I): CA 58.963 58.963 58.818 0.145 RESID 58 (I): CB 41.220 41.220 41.354 -0.134 RESID 58 (I): H 7.330 7.330 7.770 -0.440 RESID 59 (R): N 121.193 121.193 118.301 2.892 RESID 59 (R): HA 4.615 4.615 4.853 -0.238 RESID 59 (R): C 173.710 173.710 174.288 -0.578 RESID 59 (R): CA 53.767 53.767 54.749 -0.982 RESID 59 (R): CB 33.272 33.272 34.183 -0.911 RESID 59 (R): H 8.481 8.481 8.351 0.130 RESID 60 (F): N 120.143 120.143 122.590 -2.447 RESID 60 (F): HA 5.312 5.312 4.971 0.341 RESID 60 (F): C 176.008 176.008 175.620 0.388 RESID 60 (F): CA 56.197 56.197 57.245 -1.048 RESID 60 (F): CB 41.686 41.686 41.183 0.503 RESID 60 (F): H 9.077 9.077 9.185 -0.108 RESID 61 (R): N 121.905 121.905 123.354 -1.449 RESID 61 (R): HA 5.215 5.215 4.953 0.262 RESID 61 (R): C 173.746 173.746 173.579 0.167 RESID 61 (R): CA 54.878 54.878 55.667 -0.789 RESID 61 (R): CB 35.959 35.959 34.937 1.022 RESID 61 (R): H 9.557 9.557 8.961 0.596 RESID 62 (F): N 120.262 120.262 125.144 -4.882 RESID 62 (F): HA 5.322 5.322 4.924 0.398 RESID 62 (F): C 175.229 175.229 174.003 1.226 RESID 62 (F): CA 55.932 55.932 58.036 -2.104 RESID 62 (F): CB 41.890 41.890 43.217 -1.327 RESID 62 (F): H 8.993 8.993 9.189 -0.196 RESID 63 (D): N 132.180 132.180 125.601 6.579 RESID 63 (D): HA 4.010 4.010 4.009 0.001 RESID 63 (D): C 175.892 175.892 176.321 -0.429 RESID 63 (D): CA 54.508 54.508 54.785 -0.277 RESID 63 (D): CB 39.233 39.233 40.269 -1.036 RESID 63 (D): H 9.496 9.496 8.703 0.793 RESID 64 (G): N 102.559 102.559 103.476 -0.917 RESID 64 (G): C 173.980 173.980 174.589 -0.609 RESID 64 (G): CA 45.237 45.237 45.220 0.017 RESID 64 (G): H 8.722 8.722 8.659 0.063 RESID 65 (Q): N 120.799 120.799 121.259 -0.460 RESID 65 (Q): HA 4.904 4.904 4.825 0.079 RESID 65 (Q): C 173.282 173.282 173.663 -0.381 RESID 65 (Q): CA 52.237 52.237 52.268 -0.031 RESID 65 (Q): CB 30.021 30.021 28.865 1.156 RESID 65 (Q): H 7.878 7.878 7.634 0.244 RESID 66 (P): HA 4.691 4.691 4.662 0.029 RESID 66 (P): C 176.295 176.295 176.386 -0.091 RESID 66 (P): CA 63.299 63.299 62.969 0.330 RESID 66 (P): CB 32.410 32.410 32.185 0.225 RESID 67 (I): N 119.571 119.571 118.982 0.589 RESID 67 (I): HA 4.399 4.399 4.836 -0.437 RESID 67 (I): C 175.006 175.006 174.695 0.311 RESID 67 (I): CA 60.322 60.322 59.423 0.899 RESID 67 (I): CB 40.314 40.314 40.538 -0.224 RESID 67 (I): H 7.914 7.914 8.128 -0.214 RESID 68 (N): N 123.953 123.953 117.045 6.908 RESID 68 (N): HA 4.976 4.976 5.049 -0.073 RESID 68 (N): C 175.971 175.971 175.787 0.184 RESID 68 (N): CA 51.994 51.994 51.929 0.065 RESID 68 (N): CB 41.074 41.074 41.769 -0.695 RESID 68 (N): H 9.208 9.208 8.747 0.461 RESID 69 (E): N 120.143 120.143 117.646 2.497 RESID 69 (E): HA 3.741 3.741 4.004 -0.263 RESID 69 (E): C 175.838 175.838 176.458 -0.620 RESID 69 (E): CA 59.799 59.799 59.137 0.662 RESID 69 (E): CB 30.629 30.629 29.567 1.062 RESID 69 (E): H 9.077 9.077 8.783 0.294 RESID 70 (T): N 102.126 102.126 110.520 -8.394 RESID 70 (T): HA 4.158 4.158 4.329 -0.171 RESID 70 (T): C 175.613 175.613 173.557 2.056 RESID 70 (T): CA 61.574 61.574 60.957 0.617 RESID 70 (T): CB 69.309 69.309 68.408 0.901 RESID 70 (T): H 7.237 7.237 7.726 -0.489 RESID 71 (D): N 123.257 123.257 121.018 2.239 RESID 71 (D): HA 4.723 4.723 4.776 -0.053 RESID 71 (D): C 175.050 175.050 174.673 0.377 RESID 71 (D): CA 55.242 55.242 52.976 2.266 RESID 71 (D): CB 42.034 42.034 43.112 -1.078 RESID 71 (D): H 7.545 7.545 7.471 0.074 RESID 72 (T): N 108.703 108.703 108.900 -0.197 RESID 72 (T): HA 5.040 5.040 4.744 0.296 RESID 72 (T): C 173.366 173.366 174.078 -0.712 RESID 72 (T): CA 57.480 57.480 58.017 -0.537 RESID 72 (T): CB 69.394 69.394 70.935 -1.541 RESID 72 (T): H 7.416 7.416 8.079 -0.663 RESID 73 (P): HA 4.207 4.207 4.177 0.030 RESID 73 (P): C 178.772 178.772 177.284 1.488 RESID 73 (P): CA 65.600 65.600 64.861 0.739 RESID 73 (P): CB 32.155 32.155 31.629 0.526 RESID 74 (A): N 116.924 116.924 119.913 -2.989 RESID 74 (A): HA 4.028 4.028 4.154 -0.126 RESID 74 (A): C 181.479 181.479 179.209 2.270 RESID 74 (A): CA 54.630 54.630 53.822 0.808 RESID 74 (A): CB 18.428 18.428 18.237 0.191 RESID 74 (A): H 8.296 8.296 7.908 0.388 RESID 75 (Q): N 120.198 120.198 118.688 1.510 RESID 75 (Q): HA 3.989 3.989 4.156 -0.167 RESID 75 (Q): C 177.971 177.971 177.887 0.084 RESID 75 (Q): CA 58.460 58.460 58.043 0.417 RESID 75 (Q): CB 28.722 28.722 29.160 -0.438 RESID 75 (Q): H 7.978 7.978 7.560 0.418 RESID 76 (L): N 116.933 116.933 112.625 4.308 RESID 76 (L): HA 4.327 4.327 4.662 -0.335 RESID 76 (L): C 174.709 174.709 175.750 -1.041 RESID 76 (L): CA 54.373 54.373 54.214 0.159 RESID 76 (L): CB 42.176 42.176 42.110 0.066 RESID 76 (L): H 7.407 7.407 7.438 -0.031 RESID 77 (E): N 114.084 114.084 116.411 -2.327 RESID 77 (E): HA 3.802 3.802 3.890 -0.088 RESID 77 (E): C 176.036 176.036 175.325 0.711 RESID 77 (E): CA 57.246 57.246 56.882 0.364 RESID 77 (E): CB 26.480 26.480 27.256 -0.776 RESID 77 (E): H 7.692 7.692 7.498 0.194 RESID 78 (M): N 116.523 116.523 120.124 -3.601 RESID 78 (M): HA 4.210 4.210 4.350 -0.140 RESID 78 (M): C 175.182 175.182 175.022 0.160 RESID 78 (M): CA 56.863 56.863 55.938 0.925 RESID 78 (M): CB 34.776 34.776 33.911 0.865 RESID 78 (M): H 7.794 7.794 8.426 -0.632 RESID 79 (E): N 121.947 121.947 125.159 -3.212 RESID 79 (E): HA 4.491 4.491 4.348 0.143 RESID 79 (E): C 174.576 174.576 175.603 -1.027 RESID 79 (E): CA 53.549 53.549 54.706 -1.157 RESID 79 (E): CB 33.202 33.202 31.679 1.523 RESID 79 (E): H 9.387 9.387 8.688 0.699 RESID 80 (D): N 118.098 118.098 121.901 -3.803 RESID 80 (D): HA 4.526 4.526 4.416 0.110 RESID 80 (D): C 177.424 177.424 176.262 1.162 RESID 80 (D): CA 56.902 56.902 54.798 2.104 RESID 80 (D): CB 41.911 41.911 41.419 0.492 RESID 80 (D): H 8.471 8.471 8.569 -0.098 RESID 81 (E): N 116.425 116.425 115.022 1.403 RESID 81 (E): HA 3.713 3.713 3.839 -0.126 RESID 81 (E): C 175.549 175.549 175.141 0.408 RESID 81 (E): CA 58.291 58.291 58.459 -0.168 RESID 81 (E): CB 26.258 26.258 28.244 -1.986 RESID 81 (E): H 9.510 9.510 8.887 0.623 RESID 82 (D): N 120.671 120.671 119.472 1.199 RESID 82 (D): HA 4.866 4.866 4.915 -0.049 RESID 82 (D): C 174.496 174.496 175.182 -0.686 RESID 82 (D): CA 55.881 55.881 53.866 2.015 RESID 82 (D): CB 42.038 42.038 43.088 -1.050 RESID 82 (D): H 8.025 8.025 7.719 0.306 RESID 83 (T): N 113.661 113.661 116.070 -2.409 RESID 83 (T): HA 5.183 5.183 5.536 -0.353 RESID 83 (T): C 174.030 174.030 174.015 0.015 RESID 83 (T): CA 62.228 62.228 60.997 1.231 RESID 83 (T): CB 71.495 71.495 71.067 0.428 RESID 83 (T): H 8.430 8.430 8.332 0.098 RESID 84 (I): N 127.249 127.249 125.901 1.348 RESID 84 (I): HA 4.548 4.548 4.483 0.065 RESID 84 (I): C 173.653 173.653 174.321 -0.668 RESID 84 (I): CA 60.477 60.477 60.223 0.254 RESID 84 (I): CB 40.992 40.992 40.105 0.887 RESID 84 (I): H 9.469 9.469 9.194 0.275 RESID 85 (D): N 126.432 126.432 128.389 -1.957 RESID 85 (D): HA 5.306 5.306 5.093 0.213 RESID 85 (D): C 174.862 174.862 174.998 -0.136 RESID 85 (D): CA 54.132 54.132 53.711 0.422 RESID 85 (D): CB 44.907 44.907 41.913 2.994 RESID 85 (D): H 9.018 9.018 8.762 0.256 RESID 86 (V): N 118.699 118.699 122.484 -3.785 RESID 86 (V): HA 4.692 4.692 4.561 0.131 RESID 86 (V): C 174.851 174.851 174.259 0.592 RESID 86 (V): CA 60.109 60.109 60.710 -0.601 RESID 86 (V): CB 34.234 34.234 33.066 1.167 RESID 86 (V): H 7.797 7.797 8.348 -0.551 RESID 87 (F): N 124.649 124.649 125.595 -0.946 RESID 87 (F): HA 4.696 4.696 4.820 -0.124 RESID 87 (F): C 174.190 174.190 174.116 0.074 RESID 87 (F): CA 56.195 56.195 55.973 0.222 RESID 87 (F): CB 42.049 42.049 42.744 -0.695 RESID 87 (F): H 8.671 8.671 8.840 -0.169 RESID 88 (Q): N 121.567 121.567 119.322 2.245 RESID 88 (Q): HA 4.624 4.624 4.826 -0.202 RESID 88 (Q): C 175.350 175.350 176.116 -0.766 RESID 88 (Q): CA 55.415 55.415 55.459 -0.044 RESID 88 (Q): CB 29.947 29.947 29.365 0.582 RESID 88 (Q): H 8.655 8.655 8.722 -0.067 RESID 89 (Q): N 123.164 123.164 124.944 -1.780 RESID 89 (Q): HA 4.313 4.313 4.632 -0.319 RESID 89 (Q): C 175.364 175.364 174.988 0.376 RESID 89 (Q): CA 55.713 55.713 55.458 0.255 RESID 89 (Q): CB 29.759 29.759 28.506 1.253 RESID 89 (Q): H 8.347 8.347 8.529 -0.182 RESID 90 (Q): N 123.131 123.131 121.192 1.939 RESID 90 (Q): HA 4.255 4.255 4.569 -0.314 RESID 90 (Q): C 176.156 176.156 175.478 0.678 RESID 90 (Q): CA 56.220 56.220 55.318 0.902 RESID 90 (Q): CB 29.587 29.587 28.490 1.097 RESID 90 (Q): H 8.705 8.705 8.022 0.683 RESID 91 (T): N 115.767 115.767 119.995 -4.228 RESID 91 (T): HA 4.355 4.355 4.358 -0.003 RESID 91 (T): C 174.980 174.980 175.026 -0.046 RESID 91 (T): CA 62.013 62.013 63.258 -1.245 RESID 91 (T): CB 69.846 69.846 69.016 0.829 RESID 91 (T): H 8.359 8.359 8.279 0.080 RESID 92 (G): N 111.903 111.903 113.790 -1.887 RESID 92 (G): C 173.616 173.616 174.193 -0.577 RESID 92 (G): CA 45.293 45.293 44.628 0.665 RESID 92 (G): H 8.527 8.527 8.643 -0.116 N HA C CA CB H RESID 3 (D): 4.484 0.084 -0.978 -0.847 0.853 -0.019 RESID 4 (E): 1.111 -0.016 0.048 -2.276 -0.458 0.480 RESID 5 (K): 6.484 -0.364 -0.044 1.129 0.281 0.864 RESID 6 (P): ----- -0.219 0.132 1.217 -0.522 ----- RESID 7 (K): 5.185 -0.049 -0.199 -0.605 0.643 0.158 RESID 8 (E): 2.211 -0.166 -0.083 0.302 0.714 0.580 RESID 9 (G): -2.027 ----- -0.391 0.084 ----- -0.127 RESID 10 (V): -1.336 0.034 0.924 -0.575 0.511 0.283 RESID 11 (K): -4.029 -0.170 0.538 0.578 1.922 -0.002 RESID 12 (T): -2.262 -0.146 0.574 -0.715 0.638 -0.039 RESID 13 (E): 2.600 -0.159 1.179 1.155 -0.353 0.636 RESID 14 (N): 2.059 -0.018 1.376 -0.338 -1.401 0.007 RESID 15 (N): 0.375 -0.314 0.628 0.280 -1.463 0.092 RESID 16 (D): -4.637 -0.059 1.193 -0.479 -0.765 -0.358 RESID 17 (H): -0.700 0.465 1.322 0.555 4.030 -0.061 RESID 18 (I): 0.030 0.049 -1.353 0.860 0.672 0.400 RESID 19 (N): 0.863 0.083 0.168 -0.029 1.250 0.355 RESID 20 (L): -1.517 0.374 -0.089 -0.997 2.947 0.182 RESID 21 (K): -4.850 -0.231 0.163 -0.173 -0.954 -0.617 RESID 22 (V): -4.695 0.647 1.718 -0.056 -1.131 -0.188 RESID 23 (A): 3.112 0.026 0.839 0.725 -1.442 0.353 RESID 24 (G): 0.030 ----- 0.572 0.278 ----- -0.414 RESID 25 (Q): -1.893 0.219 -1.199 0.071 0.563 0.425 RESID 26 (D): -1.574 -0.019 -0.428 -0.958 -0.928 0.156 RESID 27 (G): 2.364 ----- -0.363 0.450 ----- -0.005 RESID 28 (S): -1.780 -0.131 1.119 -1.551 -0.073 0.264 RESID 29 (V): -1.656 -0.428 1.346 1.749 -0.094 0.422 RESID 30 (V): 1.004 -0.108 0.770 0.055 -2.041 -0.510 RESID 31 (Q): 2.444 0.603 0.563 0.622 0.371 0.345 RESID 32 (F): -5.036 -0.283 -0.944 0.998 1.248 0.269 RESID 33 (K): 1.185 -0.049 0.389 -0.157 -0.600 0.037 RESID 34 (I): 3.919 0.009 -0.867 0.550 -0.355 -0.157 RESID 35 (K): 2.848 -0.108 0.444 0.635 -1.346 -0.057 RESID 36 (R): -3.866 -0.578 -0.812 1.061 -0.346 -0.915 RESID 37 (H): -1.254 0.079 0.166 -0.494 -0.049 -0.424 RESID 38 (T): 1.898 0.049 -2.894 -0.922 1.269 0.123 RESID 39 (P): ----- -0.270 0.537 0.336 -0.372 ----- RESID 40 (L): 0.742 -0.219 -1.129 0.615 1.061 0.714 RESID 41 (S): -0.125 0.083 -0.294 0.786 ----- 0.253 RESID 42 (K): -2.349 -0.073 0.092 0.786 0.190 0.172 RESID 43 (L): 5.315 -0.462 -1.308 0.959 1.455 -0.322 RESID 44 (M): -1.204 0.043 -0.127 0.349 0.736 -0.151 RESID 45 (K): 0.935 -0.172 -0.411 1.131 0.657 0.141 RESID 46 (A): -0.724 0.095 1.130 -0.014 0.391 -0.145 RESID 47 (Y): 0.780 -0.391 -0.675 0.712 -0.393 0.470 RESID 48 (C): 0.231 -0.206 0.205 1.800 -1.508 0.401 RESID 49 (E): -0.512 -0.033 0.621 0.291 0.321 0.318 RESID 50 (R): 3.797 -0.282 -0.149 1.197 -0.280 0.198 RESID 51 (Q): -4.616 -0.045 -0.647 -0.233 2.253 -0.276 RESID 52 (G): 2.927 ----- 0.319 1.154 ----- -0.235 RESID 53 (L): -1.769 0.198 -0.476 -1.318 2.644 0.520 RESID 54 (S): -0.930 0.036 0.410 -0.467 -0.945 0.207 RESID 55 (M): 2.965 0.022 0.400 -0.383 0.468 0.086 RESID 56 (R): -1.666 0.023 -0.376 -0.088 0.168 -0.049 RESID 57 (Q): -0.834 0.180 -1.158 -2.163 1.572 0.070 RESID 58 (I): 2.042 -0.200 -0.329 0.145 -0.134 -0.440 RESID 59 (R): 2.892 -0.238 -0.578 -0.982 -0.911 0.130 RESID 60 (F): -2.447 0.341 0.388 -1.048 0.503 -0.108 RESID 61 (R): -1.449 0.262 0.167 -0.789 1.022 0.596 RESID 62 (F): -4.882 0.398 1.226 -2.104 -1.327 -0.196 RESID 63 (D): 6.579 0.001 -0.429 -0.277 -1.036 0.793 RESID 64 (G): -0.917 ----- -0.609 0.017 ----- 0.063 RESID 65 (Q): -0.460 0.079 -0.381 -0.031 1.156 0.244 RESID 66 (P): ----- 0.029 -0.091 0.330 0.225 ----- RESID 67 (I): 0.589 -0.437 0.311 0.899 -0.224 -0.214 RESID 68 (N): 6.908 -0.073 0.184 0.065 -0.695 0.461 RESID 69 (E): 2.497 -0.263 -0.620 0.662 1.062 0.294 RESID 70 (T): -8.394 -0.171 2.056 0.617 0.901 -0.489 RESID 71 (D): 2.239 -0.053 0.377 2.266 -1.078 0.074 RESID 72 (T): -0.197 0.296 -0.712 -0.537 -1.541 -0.663 RESID 73 (P): ----- 0.030 1.488 0.739 0.526 ----- RESID 74 (A): -2.989 -0.126 2.270 0.808 0.191 0.388 RESID 75 (Q): 1.510 -0.167 0.084 0.417 -0.438 0.418 RESID 76 (L): 4.308 -0.335 -1.041 0.159 0.066 -0.031 RESID 77 (E): -2.327 -0.088 0.711 0.364 -0.776 0.194 RESID 78 (M): -3.601 -0.140 0.160 0.925 0.865 -0.632 RESID 79 (E): -3.212 0.143 -1.027 -1.157 1.523 0.699 RESID 80 (D): -3.803 0.110 1.162 2.104 0.492 -0.098 RESID 81 (E): 1.403 -0.126 0.408 -0.168 -1.986 0.623 RESID 82 (D): 1.199 -0.049 -0.686 2.015 -1.050 0.306 RESID 83 (T): -2.409 -0.353 0.015 1.231 0.428 0.098 RESID 84 (I): 1.348 0.065 -0.668 0.254 0.887 0.275 RESID 85 (D): -1.957 0.213 -0.136 0.422 2.994 0.256 RESID 86 (V): -3.785 0.131 0.592 -0.601 1.167 -0.551 RESID 87 (F): -0.946 -0.124 0.074 0.222 -0.695 -0.169 RESID 88 (Q): 2.245 -0.202 -0.766 -0.044 0.582 -0.067 RESID 89 (Q): -1.780 -0.319 0.376 0.255 1.253 -0.182 RESID 90 (Q): 1.939 -0.314 0.678 0.902 1.097 0.683 RESID 91 (T): -4.228 -0.003 -0.046 -1.245 0.829 0.080 RESID 92 (G): -1.887 ----- -0.577 0.665 ----- -0.116 DATA CS_STAT_INFO N RMS: 2.961 ppm Count: 87 Average Difference: 0.109 +/- 2.976 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 97 Average Difference: 0.027 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.832 ppm Count: 91 Average Difference: -0.073 +/- 0.834 ppm DATA CS_STAT_INFO CA RMS: 0.909 ppm Count: 91 Average Difference: -0.160 +/- 0.899 ppm DATA CS_STAT_INFO CB RMS: 1.176 ppm Count: 84 Average Difference: -0.230 +/- 1.160 ppm DATA CS_STAT_INFO HN RMS: 0.370 ppm Count: 87 Average Difference: -0.084 +/- 0.363 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.357 124.357 123.867 0.490 RESID 2 (A): HA 4.216 4.216 4.453 -0.237 RESID 2 (A): C 177.451 177.451 177.696 -0.245 RESID 2 (A): CA 52.851 52.851 52.812 0.039 RESID 2 (A): CB 19.301 19.301 18.127 1.174 RESID 2 (A): H 8.017 8.017 8.342 -0.325 RESID 3 (D): N 119.185 119.185 117.456 1.729 RESID 3 (D): HA 4.542 4.542 4.517 0.025 RESID 3 (D): C 176.037 176.037 176.295 -0.258 RESID 3 (D): CA 54.302 54.302 54.166 0.136 RESID 3 (D): CB 41.156 41.156 39.702 1.454 RESID 3 (D): H 8.240 8.240 8.497 -0.257 RESID 4 (E): N 121.096 121.096 120.827 0.269 RESID 4 (E): HA 4.231 4.231 4.146 0.085 RESID 4 (E): C 176.194 176.194 176.470 -0.276 RESID 4 (E): CA 56.263 56.263 57.886 -1.623 RESID 4 (E): CB 30.430 30.430 30.345 0.085 RESID 4 (E): H 8.208 8.208 8.345 -0.137 RESID 5 (K): N 123.984 123.984 118.956 5.028 RESID 5 (K): HA 4.385 4.385 4.814 -0.429 RESID 5 (K): C 174.358 174.358 174.108 0.250 RESID 5 (K): CA 54.128 54.128 53.448 0.680 RESID 5 (K): CB 32.221 32.221 32.192 0.029 RESID 5 (K): H 8.327 8.327 8.019 0.308 RESID 6 (P): HA 4.381 4.381 4.537 -0.156 RESID 6 (P): C 176.951 176.951 177.749 -0.798 RESID 6 (P): CA 63.660 63.660 62.583 1.077 RESID 6 (P): CB 32.022 32.022 32.509 -0.487 RESID 7 (K): N 122.482 122.482 123.379 -0.897 RESID 7 (K): HA 4.222 4.222 4.419 -0.197 RESID 7 (K): C 176.743 176.743 175.639 1.104 RESID 7 (K): CA 56.395 56.395 55.492 0.903 RESID 7 (K): CB 32.923 32.923 31.626 1.297 RESID 7 (K): H 8.534 8.534 8.469 0.065 RESID 8 (E): N 122.135 122.135 120.711 1.424 RESID 8 (E): HA 4.228 4.228 4.241 -0.013 RESID 8 (E): C 176.850 176.850 177.507 -0.657 RESID 8 (E): CA 56.473 56.473 56.670 -0.197 RESID 8 (E): CB 30.307 30.307 30.173 0.134 RESID 8 (E): H 8.496 8.496 7.772 0.724 RESID 9 (G): N 110.369 110.369 113.117 -2.748 RESID 9 (G): C 173.903 173.903 173.577 0.326 RESID 9 (G): CA 45.244 45.244 44.977 0.267 RESID 9 (G): H 8.479 8.479 8.668 -0.189 RESID 10 (V): N 119.650 119.650 118.712 0.938 RESID 10 (V): HA 4.066 4.066 4.318 -0.252 RESID 10 (V): C 176.228 176.228 175.043 1.185 RESID 10 (V): CA 62.286 62.286 62.200 0.086 RESID 10 (V): CB 32.727 32.727 32.892 -0.165 RESID 10 (V): H 7.990 7.990 8.047 -0.057 RESID 11 (K): N 126.003 126.003 127.396 -1.393 RESID 11 (K): HA 4.389 4.389 4.723 -0.334 RESID 11 (K): C 176.694 176.694 174.933 1.761 RESID 11 (K): CA 56.141 56.141 55.224 0.916 RESID 11 (K): CB 32.958 32.958 34.160 -1.202 RESID 11 (K): H 8.543 8.543 8.246 0.297 RESID 12 (T): N 116.466 116.466 113.378 3.088 RESID 12 (T): HA 4.262 4.262 4.633 -0.371 RESID 12 (T): C 174.495 174.495 173.652 0.843 RESID 12 (T): CA 61.914 61.914 61.885 0.029 RESID 12 (T): CB 69.737 69.737 70.311 -0.574 RESID 12 (T): H 8.269 8.269 8.262 0.007 RESID 13 (E): N 123.263 123.263 124.048 -0.785 RESID 13 (E): HA 4.260 4.260 4.440 -0.180 RESID 13 (E): C 175.984 175.984 175.824 0.160 RESID 13 (E): CA 56.475 56.475 56.185 0.290 RESID 13 (E): CB 30.476 30.476 30.452 0.024 RESID 13 (E): H 8.520 8.520 8.541 -0.021 RESID 14 (N): N 120.049 120.049 123.843 -3.794 RESID 14 (N): HA 4.922 4.922 4.406 0.516 RESID 14 (N): C 174.762 174.762 173.500 1.262 RESID 14 (N): CA 52.976 52.976 53.075 -0.099 RESID 14 (N): CB 38.747 38.747 38.592 0.155 RESID 14 (N): H 8.544 8.544 8.695 -0.151 RESID 15 (N): N 120.520 120.520 119.321 1.199 RESID 15 (N): HA 4.638 4.638 4.841 -0.203 RESID 15 (N): C 174.866 174.866 174.091 0.775 RESID 15 (N): CA 53.310 53.310 52.714 0.596 RESID 15 (N): CB 39.038 39.038 40.198 -1.160 RESID 15 (N): H 8.640 8.640 8.065 0.575 RESID 16 (D): N 119.777 119.777 122.947 -3.170 RESID 16 (D): HA 4.560 4.560 4.764 -0.204 RESID 16 (D): C 175.853 175.853 175.273 0.580 RESID 16 (D): CA 54.473 54.473 53.320 1.153 RESID 16 (D): CB 40.958 40.958 40.269 0.689 RESID 16 (D): H 8.351 8.351 8.505 -0.154 RESID 17 (H): N 117.026 117.026 120.439 -3.413 RESID 17 (H): HA 4.814 4.814 5.215 -0.401 RESID 17 (H): C 174.959 174.959 173.595 1.364 RESID 17 (H): CA 57.197 57.197 54.393 2.804 RESID 17 (H): CB 32.020 32.020 32.383 -0.363 RESID 17 (H): H 8.181 8.181 7.819 0.362 RESID 18 (I): N 117.742 117.742 116.583 1.159 RESID 18 (I): HA 4.597 4.597 4.542 0.055 RESID 18 (I): C 172.756 172.756 174.366 -1.610 RESID 18 (I): CA 59.776 59.776 59.095 0.681 RESID 18 (I): CB 42.222 42.222 41.725 0.497 RESID 18 (I): H 9.123 9.123 8.963 0.160 RESID 19 (N): N 122.452 122.452 120.125 2.327 RESID 19 (N): HA 5.438 5.438 5.413 0.025 RESID 19 (N): C 174.654 174.654 174.461 0.193 RESID 19 (N): CA 52.270 52.270 52.086 0.184 RESID 19 (N): CB 40.286 40.286 40.071 0.215 RESID 19 (N): H 8.999 8.999 8.501 0.498 RESID 20 (L): N 123.320 123.320 123.878 -0.558 RESID 20 (L): HA 5.076 5.076 4.849 0.227 RESID 20 (L): C 175.761 175.761 175.914 -0.153 RESID 20 (L): CA 52.915 52.915 53.126 -0.211 RESID 20 (L): CB 46.773 46.773 43.276 3.497 RESID 20 (L): H 9.035 9.035 9.141 -0.106 RESID 21 (K): N 120.598 120.598 124.556 -3.958 RESID 21 (K): HA 4.879 4.879 5.087 -0.208 RESID 21 (K): C 175.198 175.198 174.938 0.260 RESID 21 (K): CA 55.039 55.039 54.838 0.201 RESID 21 (K): CB 34.531 34.531 35.711 -1.179 RESID 21 (K): H 8.638 8.638 9.131 -0.493 RESID 22 (V): N 121.555 121.555 125.525 -3.970 RESID 22 (V): HA 4.888 4.888 4.483 0.405 RESID 22 (V): C 175.437 175.437 173.743 1.694 RESID 22 (V): CA 61.217 61.217 61.081 0.136 RESID 22 (V): CB 32.552 32.552 33.620 -1.068 RESID 22 (V): H 9.184 9.184 9.270 -0.086 RESID 23 (A): N 133.027 133.027 129.654 3.373 RESID 23 (A): HA 5.249 5.249 5.247 0.002 RESID 23 (A): C 176.917 176.917 175.792 1.125 RESID 23 (A): CA 50.781 50.781 50.211 0.570 RESID 23 (A): CB 21.085 21.085 22.686 -1.601 RESID 23 (A): H 9.295 9.295 9.014 0.281 RESID 24 (G): N 109.945 109.945 109.716 0.229 RESID 24 (G): C 175.915 175.915 175.149 0.766 RESID 24 (G): CA 43.805 43.805 43.517 0.288 RESID 24 (G): H 8.617 8.617 8.920 -0.303 RESID 25 (Q): N 120.801 120.801 122.118 -1.317 RESID 25 (Q): HA 4.149 4.149 4.021 0.128 RESID 25 (Q): C 175.932 175.932 176.719 -0.787 RESID 25 (Q): CA 57.766 57.766 57.499 0.267 RESID 25 (Q): CB 28.730 28.730 28.360 0.370 RESID 25 (Q): H 9.023 9.023 8.364 0.659 RESID 26 (D): N 116.965 116.965 118.559 -1.594 RESID 26 (D): HA 4.492 4.492 4.502 -0.010 RESID 26 (D): C 176.827 176.827 177.167 -0.340 RESID 26 (D): CA 53.178 53.178 54.235 -1.057 RESID 26 (D): CB 40.072 40.072 41.114 -1.042 RESID 26 (D): H 8.293 8.293 7.852 0.441 RESID 27 (G): N 108.378 108.378 106.300 2.078 RESID 27 (G): C 174.270 174.270 174.572 -0.302 RESID 27 (G): CA 45.234 45.234 44.952 0.282 RESID 27 (G): H 7.894 7.894 7.918 -0.024 RESID 28 (S): N 116.942 116.942 118.820 -1.878 RESID 28 (S): HA 4.325 4.325 4.435 -0.110 RESID 28 (S): C 174.488 174.488 173.322 1.166 RESID 28 (S): CA 58.470 58.470 60.051 -1.581 RESID 28 (S): CB 63.794 63.794 63.795 -0.001 RESID 28 (S): H 8.016 8.016 7.721 0.295 RESID 29 (V): N 122.579 122.579 125.430 -2.851 RESID 29 (V): HA 4.949 4.949 5.472 -0.523 RESID 29 (V): C 175.460 175.460 174.246 1.214 RESID 29 (V): CA 61.963 61.963 60.269 1.694 RESID 29 (V): CB 35.098 35.098 34.728 0.370 RESID 29 (V): H 8.596 8.596 8.270 0.326 RESID 30 (V): N 127.346 127.346 125.821 1.525 RESID 30 (V): HA 4.338 4.338 4.428 -0.090 RESID 30 (V): C 174.278 174.278 173.409 0.869 RESID 30 (V): CA 60.940 60.940 60.662 0.278 RESID 30 (V): CB 34.937 34.937 37.175 -2.238 RESID 30 (V): H 8.616 8.616 9.369 -0.753 RESID 31 (Q): N 125.275 125.275 122.186 3.089 RESID 31 (Q): HA 5.187 5.187 4.607 0.580 RESID 31 (Q): C 174.809 174.809 173.779 1.030 RESID 31 (Q): CA 55.144 55.144 54.417 0.727 RESID 31 (Q): CB 31.136 31.136 31.684 -0.548 RESID 31 (Q): H 8.509 8.509 8.109 0.400 RESID 32 (F): N 121.076 121.076 123.044 -1.968 RESID 32 (F): HA 4.691 4.691 4.917 -0.226 RESID 32 (F): C 173.581 173.581 174.122 -0.541 RESID 32 (F): CA 57.443 57.443 56.352 1.091 RESID 32 (F): CB 44.791 44.791 43.164 1.627 RESID 32 (F): H 9.092 9.092 8.733 0.359 RESID 33 (K): N 122.799 122.799 122.965 -0.166 RESID 33 (K): HA 5.322 5.322 5.091 0.231 RESID 33 (K): C 176.085 176.085 175.722 0.363 RESID 33 (K): CA 55.498 55.498 55.669 -0.171 RESID 33 (K): CB 33.944 33.944 33.681 0.263 RESID 33 (K): H 8.492 8.492 8.527 -0.035 RESID 34 (I): N 122.657 122.657 118.759 3.898 RESID 34 (I): HA 4.828 4.828 4.606 0.222 RESID 34 (I): C 173.499 173.499 174.081 -0.582 RESID 34 (I): CA 59.376 59.376 58.461 0.915 RESID 34 (I): CB 42.330 42.330 42.035 0.295 RESID 34 (I): H 8.992 8.992 8.756 0.236 RESID 35 (K): N 124.059 124.059 120.135 3.924 RESID 35 (K): HA 4.445 4.445 4.428 0.017 RESID 35 (K): C 178.483 178.483 177.983 0.500 RESID 35 (K): CA 56.904 56.904 56.202 0.702 RESID 35 (K): CB 32.287 32.287 33.365 -1.078 RESID 35 (K): H 8.300 8.300 8.505 -0.205 RESID 36 (R): N 117.933 117.933 124.419 -6.486 RESID 36 (R): HA 3.578 3.578 4.045 -0.467 RESID 36 (R): C 175.738 175.738 176.678 -0.940 RESID 36 (R): CA 59.837 59.837 58.513 1.324 RESID 36 (R): CB 29.821 29.821 30.358 -0.537 RESID 36 (R): H 8.100 8.100 8.986 -0.886 RESID 37 (H): N 111.539 111.539 112.855 -1.316 RESID 37 (H): HA 4.770 4.770 4.669 0.101 RESID 37 (H): C 174.708 174.708 174.928 -0.220 RESID 37 (H): CA 55.295 55.295 55.993 -0.698 RESID 37 (H): CB 29.599 29.599 30.476 -0.877 RESID 37 (H): H 7.851 7.851 8.353 -0.502 RESID 38 (T): N 121.519 121.519 118.913 2.606 RESID 38 (T): HA 4.535 4.535 4.601 -0.066 RESID 38 (T): C 169.861 169.861 173.009 -3.148 RESID 38 (T): CA 60.631 60.631 61.023 -0.392 RESID 38 (T): CB 70.619 70.619 69.788 0.831 RESID 38 (T): H 7.418 7.418 7.647 -0.229 RESID 39 (P): HA 4.233 4.233 4.585 -0.352 RESID 39 (P): C 178.342 178.342 177.920 0.422 RESID 39 (P): CA 62.694 62.694 62.511 0.183 RESID 39 (P): CB 32.187 32.187 32.627 -0.440 RESID 40 (L): N 122.652 122.652 121.433 1.219 RESID 40 (L): HA 3.763 3.763 3.970 -0.207 RESID 40 (L): C 177.273 177.273 178.463 -1.190 RESID 40 (L): CA 57.410 57.410 56.847 0.563 RESID 40 (L): CB 41.635 41.635 40.606 1.029 RESID 40 (L): H 9.039 9.039 8.271 0.768 RESID 41 (S): N 115.534 115.534 115.518 0.016 RESID 41 (S): HA 3.911 3.911 3.887 0.024 RESID 41 (S): C 175.944 175.944 176.291 -0.347 RESID 41 (S): CA 62.095 62.095 61.137 0.958 RESID 41 (S): H 8.352 8.352 8.055 0.297 RESID 42 (K): N 119.411 119.411 121.412 -2.001 RESID 42 (K): HA 3.944 3.944 3.991 -0.047 RESID 42 (K): C 179.055 179.055 178.892 0.163 RESID 42 (K): CA 59.789 59.789 58.951 0.838 RESID 42 (K): CB 32.204 32.204 32.104 0.100 RESID 42 (K): H 7.710 7.710 7.499 0.211 RESID 43 (L): N 122.133 122.133 117.030 5.103 RESID 43 (L): HA 3.560 3.560 3.799 -0.239 RESID 43 (L): C 177.280 177.280 178.598 -1.318 RESID 43 (L): CA 58.004 58.004 56.986 1.018 RESID 43 (L): CB 42.088 42.088 40.483 1.605 RESID 43 (L): H 6.991 6.991 7.395 -0.404 RESID 44 (M): N 119.066 119.066 120.496 -1.430 RESID 44 (M): HA 3.243 3.243 3.388 -0.145 RESID 44 (M): C 177.827 177.827 178.705 -0.878 RESID 44 (M): CA 59.623 59.623 59.780 -0.157 RESID 44 (M): CB 32.771 32.771 31.745 1.026 RESID 44 (M): H 8.264 8.264 8.391 -0.127 RESID 45 (K): N 118.638 118.638 118.680 -0.042 RESID 45 (K): HA 3.972 3.972 4.186 -0.214 RESID 45 (K): C 178.769 178.769 178.797 -0.028 RESID 45 (K): CA 59.871 59.871 59.081 0.790 RESID 45 (K): CB 32.637 32.637 31.809 0.828 RESID 45 (K): H 8.276 8.276 7.947 0.329 RESID 46 (A): N 121.840 121.840 122.968 -1.128 RESID 46 (A): HA 4.233 4.233 4.122 0.111 RESID 46 (A): C 180.750 180.750 179.548 1.202 RESID 46 (A): CA 55.038 55.038 55.057 -0.019 RESID 46 (A): CB 18.475 18.475 18.107 0.368 RESID 46 (A): H 7.542 7.542 7.575 -0.033 RESID 47 (Y): N 120.288 120.288 119.607 0.681 RESID 47 (Y): HA 4.069 4.069 4.438 -0.369 RESID 47 (Y): C 176.899 176.899 177.600 -0.701 RESID 47 (Y): CA 62.994 62.994 62.067 0.927 RESID 47 (Y): CB 38.197 38.197 38.741 -0.544 RESID 47 (Y): H 8.847 8.847 8.373 0.474 RESID 48 (C): N 117.129 117.129 117.318 -0.189 RESID 48 (C): HA 3.754 3.754 3.930 -0.176 RESID 48 (C): C 177.235 177.235 177.282 -0.047 RESID 48 (C): CA 65.706 65.706 64.342 1.364 RESID 48 (C): CB 26.125 26.125 27.439 -1.314 RESID 48 (C): H 8.366 8.366 8.156 0.210 RESID 49 (E): N 118.750 118.750 119.978 -1.228 RESID 49 (E): HA 4.050 4.050 4.121 -0.071 RESID 49 (E): C 179.244 179.244 178.600 0.644 RESID 49 (E): CA 59.146 59.146 58.962 0.184 RESID 49 (E): CB 29.547 29.547 29.188 0.359 RESID 49 (E): H 8.287 8.287 8.591 -0.304 RESID 50 (R): N 119.692 119.692 116.428 3.264 RESID 50 (R): HA 4.045 4.045 4.271 -0.226 RESID 50 (R): C 178.053 178.053 178.177 -0.124 RESID 50 (R): CA 58.720 58.720 57.847 0.873 RESID 50 (R): CB 30.096 30.096 30.342 -0.246 RESID 50 (R): H 8.022 8.022 7.704 0.318 RESID 51 (Q): N 112.560 112.560 117.022 -4.462 RESID 51 (Q): HA 4.251 4.251 4.332 -0.081 RESID 51 (Q): C 176.189 176.189 176.502 -0.313 RESID 51 (Q): CA 54.707 54.707 54.663 0.044 RESID 51 (Q): CB 30.485 30.485 28.490 1.995 RESID 51 (Q): H 7.757 7.757 8.013 -0.256 RESID 52 (G): N 109.931 109.931 108.537 1.394 RESID 52 (G): C 174.534 174.534 173.591 0.943 RESID 52 (G): CA 46.763 46.763 45.712 1.051 RESID 52 (G): H 7.717 7.717 7.802 -0.085 RESID 53 (L): N 119.090 119.090 119.345 -0.255 RESID 53 (L): HA 4.665 4.665 4.645 0.020 RESID 53 (L): C 175.849 175.849 176.087 -0.238 RESID 53 (L): CA 52.898 52.898 53.185 -0.288 RESID 53 (L): CB 45.944 45.944 44.803 1.141 RESID 53 (L): H 8.072 8.072 8.083 -0.011 RESID 54 (S): N 114.717 114.717 117.371 -2.654 RESID 54 (S): HA 4.729 4.729 4.711 0.018 RESID 54 (S): C 175.812 175.812 175.262 0.550 RESID 54 (S): CA 56.303 56.303 56.922 -0.619 RESID 54 (S): CB 64.421 64.421 64.551 -0.130 RESID 54 (S): H 8.528 8.528 8.473 0.055 RESID 55 (M): N 126.367 126.367 124.945 1.422 RESID 55 (M): HA 4.308 4.308 4.237 0.070 RESID 55 (M): C 177.479 177.479 176.951 0.528 RESID 55 (M): CA 57.852 57.852 58.122 -0.270 RESID 55 (M): CB 32.631 32.631 31.949 0.682 RESID 55 (M): H 9.001 9.001 9.065 -0.064 RESID 56 (R): N 114.267 114.267 114.864 -0.597 RESID 56 (R): HA 4.269 4.269 4.255 0.014 RESID 56 (R): C 177.454 177.454 177.986 -0.532 RESID 56 (R): CA 57.480 57.480 57.428 0.052 RESID 56 (R): CB 30.111 30.111 29.777 0.334 RESID 56 (R): H 8.044 8.044 8.258 -0.214 RESID 57 (Q): N 115.692 115.692 116.690 -0.998 RESID 57 (Q): HA 4.440 4.440 4.344 0.096 RESID 57 (Q): C 175.187 175.187 176.327 -1.140 RESID 57 (Q): CA 55.887 55.887 57.785 -1.898 RESID 57 (Q): CB 31.048 31.048 30.175 0.873 RESID 57 (Q): H 7.825 7.825 7.701 0.124 RESID 58 (I): N 115.269 115.269 114.151 1.118 RESID 58 (I): HA 4.967 4.967 4.936 0.031 RESID 58 (I): C 174.254 174.254 174.786 -0.532 RESID 58 (I): CA 58.963 58.963 59.353 -0.390 RESID 58 (I): CB 41.220 41.220 40.506 0.714 RESID 58 (I): H 7.330 7.330 8.104 -0.774 RESID 59 (R): N 121.193 121.193 118.572 2.621 RESID 59 (R): HA 4.615 4.615 4.851 -0.236 RESID 59 (R): C 173.710 173.710 174.421 -0.711 RESID 59 (R): CA 53.767 53.767 54.574 -0.807 RESID 59 (R): CB 33.272 33.272 34.188 -0.916 RESID 59 (R): H 8.481 8.481 8.500 -0.019 RESID 60 (F): N 120.143 120.143 122.883 -2.740 RESID 60 (F): HA 5.312 5.312 4.863 0.449 RESID 60 (F): C 176.008 176.008 175.381 0.627 RESID 60 (F): CA 56.197 56.197 57.275 -1.078 RESID 60 (F): CB 41.686 41.686 40.994 0.692 RESID 60 (F): H 9.077 9.077 9.356 -0.279 RESID 61 (R): N 121.905 121.905 123.398 -1.493 RESID 61 (R): HA 5.215 5.215 5.028 0.187 RESID 61 (R): C 173.746 173.746 173.666 0.080 RESID 61 (R): CA 54.878 54.878 55.514 -0.636 RESID 61 (R): CB 35.959 35.959 34.758 1.200 RESID 61 (R): H 9.557 9.557 9.006 0.551 RESID 62 (F): N 120.262 120.262 125.816 -5.554 RESID 62 (F): HA 5.322 5.322 4.933 0.389 RESID 62 (F): C 175.229 175.229 174.267 0.962 RESID 62 (F): CA 55.932 55.932 57.886 -1.954 RESID 62 (F): CB 41.890 41.890 43.238 -1.348 RESID 62 (F): H 8.993 8.993 9.183 -0.190 RESID 63 (D): N 132.180 132.180 126.415 5.765 RESID 63 (D): HA 4.010 4.010 4.007 0.003 RESID 63 (D): C 175.892 175.892 176.266 -0.374 RESID 63 (D): CA 54.508 54.508 54.768 -0.260 RESID 63 (D): CB 39.233 39.233 40.357 -1.124 RESID 63 (D): H 9.496 9.496 8.689 0.807 RESID 64 (G): N 102.559 102.559 103.245 -0.686 RESID 64 (G): C 173.980 173.980 174.318 -0.338 RESID 64 (G): CA 45.237 45.237 45.202 0.035 RESID 64 (G): H 8.722 8.722 8.643 0.079 RESID 65 (Q): N 120.799 120.799 119.307 1.492 RESID 65 (Q): HA 4.904 4.904 4.869 0.035 RESID 65 (Q): C 173.282 173.282 173.401 -0.119 RESID 65 (Q): CA 52.237 52.237 51.995 0.242 RESID 65 (Q): CB 30.021 30.021 29.444 0.577 RESID 65 (Q): H 7.878 7.878 7.756 0.122 RESID 66 (P): HA 4.691 4.691 4.754 -0.063 RESID 66 (P): C 176.295 176.295 176.476 -0.181 RESID 66 (P): CA 63.299 63.299 63.191 0.107 RESID 66 (P): CB 32.410 32.410 32.225 0.185 RESID 67 (I): N 119.571 119.571 118.369 1.202 RESID 67 (I): HA 4.399 4.399 4.696 -0.297 RESID 67 (I): C 175.006 175.006 174.351 0.655 RESID 67 (I): CA 60.322 60.322 59.157 1.165 RESID 67 (I): CB 40.314 40.314 40.942 -0.628 RESID 67 (I): H 7.914 7.914 8.754 -0.840 RESID 68 (N): N 123.953 123.953 117.887 6.066 RESID 68 (N): HA 4.976 4.976 5.048 -0.072 RESID 68 (N): C 175.971 175.971 175.742 0.229 RESID 68 (N): CA 51.994 51.994 51.575 0.418 RESID 68 (N): CB 41.074 41.074 41.464 -0.390 RESID 68 (N): H 9.208 9.208 8.208 1.000 RESID 69 (E): N 120.143 120.143 117.631 2.512 RESID 69 (E): HA 3.741 3.741 3.916 -0.175 RESID 69 (E): C 175.838 175.838 176.856 -1.018 RESID 69 (E): CA 59.799 59.799 58.962 0.836 RESID 69 (E): CB 30.629 30.629 29.313 1.316 RESID 69 (E): H 9.077 9.077 8.807 0.270 RESID 70 (T): N 102.126 102.126 110.954 -8.828 RESID 70 (T): HA 4.158 4.158 4.316 -0.158 RESID 70 (T): C 175.613 175.613 173.917 1.696 RESID 70 (T): CA 61.574 61.574 61.340 0.235 RESID 70 (T): CB 69.309 69.309 68.482 0.827 RESID 70 (T): H 7.237 7.237 7.724 -0.487 RESID 71 (D): N 123.257 123.257 121.184 2.073 RESID 71 (D): HA 4.723 4.723 4.775 -0.052 RESID 71 (D): C 175.050 175.050 174.953 0.097 RESID 71 (D): CA 55.242 55.242 52.826 2.416 RESID 71 (D): CB 42.034 42.034 43.000 -0.966 RESID 71 (D): H 7.545 7.545 7.985 -0.440 RESID 72 (T): N 108.703 108.703 109.113 -0.410 RESID 72 (T): HA 5.040 5.040 4.710 0.330 RESID 72 (T): C 173.366 173.366 174.410 -1.044 RESID 72 (T): CA 57.480 57.480 58.382 -0.902 RESID 72 (T): CB 69.394 69.394 70.554 -1.160 RESID 72 (T): H 7.416 7.416 8.139 -0.723 RESID 73 (P): HA 4.207 4.207 4.208 -0.001 RESID 73 (P): C 178.772 178.772 177.108 1.664 RESID 73 (P): CA 65.600 65.600 64.817 0.783 RESID 73 (P): CB 32.155 32.155 31.583 0.572 RESID 74 (A): N 116.924 116.924 119.320 -2.396 RESID 74 (A): HA 4.028 4.028 4.135 -0.107 RESID 74 (A): C 181.479 181.479 179.037 2.442 RESID 74 (A): CA 54.630 54.630 53.404 1.226 RESID 74 (A): CB 18.428 18.428 18.101 0.327 RESID 74 (A): H 8.296 8.296 7.943 0.353 RESID 75 (Q): N 120.198 120.198 118.498 1.700 RESID 75 (Q): HA 3.989 3.989 4.131 -0.142 RESID 75 (Q): C 177.971 177.971 177.876 0.095 RESID 75 (Q): CA 58.460 58.460 58.153 0.307 RESID 75 (Q): CB 28.722 28.722 29.301 -0.579 RESID 75 (Q): H 7.978 7.978 7.615 0.363 RESID 76 (L): N 116.933 116.933 114.429 2.504 RESID 76 (L): HA 4.327 4.327 4.438 -0.111 RESID 76 (L): C 174.709 174.709 176.147 -1.438 RESID 76 (L): CA 54.373 54.373 54.836 -0.463 RESID 76 (L): CB 42.176 42.176 41.863 0.313 RESID 76 (L): H 7.407 7.407 7.532 -0.125 RESID 77 (E): N 114.084 114.084 115.369 -1.285 RESID 77 (E): HA 3.802 3.802 3.922 -0.120 RESID 77 (E): C 176.036 176.036 175.452 0.584 RESID 77 (E): CA 57.246 57.246 56.934 0.312 RESID 77 (E): CB 26.480 26.480 27.232 -0.752 RESID 77 (E): H 7.692 7.692 7.735 -0.043 RESID 78 (M): N 116.523 116.523 120.306 -3.783 RESID 78 (M): HA 4.210 4.210 4.427 -0.217 RESID 78 (M): C 175.182 175.182 175.826 -0.644 RESID 78 (M): CA 56.863 56.863 55.919 0.944 RESID 78 (M): CB 34.776 34.776 33.703 1.073 RESID 78 (M): H 7.794 7.794 8.537 -0.743 RESID 79 (E): N 121.947 121.947 125.256 -3.309 RESID 79 (E): HA 4.491 4.491 4.403 0.088 RESID 79 (E): C 174.576 174.576 175.827 -1.251 RESID 79 (E): CA 53.549 53.549 54.415 -0.866 RESID 79 (E): CB 33.202 33.202 32.124 1.078 RESID 79 (E): H 9.387 9.387 8.814 0.573 RESID 80 (D): N 118.098 118.098 121.540 -3.442 RESID 80 (D): HA 4.526 4.526 4.445 0.081 RESID 80 (D): C 177.424 177.424 176.125 1.299 RESID 80 (D): CA 56.902 56.902 55.199 1.703 RESID 80 (D): CB 41.911 41.911 41.308 0.603 RESID 80 (D): H 8.471 8.471 8.480 -0.009 RESID 81 (E): N 116.425 116.425 116.359 0.066 RESID 81 (E): HA 3.713 3.713 3.879 -0.166 RESID 81 (E): C 175.549 175.549 175.080 0.469 RESID 81 (E): CA 58.291 58.291 58.123 0.168 RESID 81 (E): CB 26.258 26.258 28.387 -2.129 RESID 81 (E): H 9.510 9.510 8.893 0.617 RESID 82 (D): N 120.671 120.671 119.541 1.130 RESID 82 (D): HA 4.866 4.866 4.751 0.115 RESID 82 (D): C 174.496 174.496 175.258 -0.762 RESID 82 (D): CA 55.881 55.881 54.735 1.146 RESID 82 (D): CB 42.038 42.038 43.090 -1.052 RESID 82 (D): H 8.025 8.025 7.429 0.596 RESID 83 (T): N 113.661 113.661 115.122 -1.461 RESID 83 (T): HA 5.183 5.183 5.448 -0.265 RESID 83 (T): C 174.030 174.030 173.945 0.085 RESID 83 (T): CA 62.228 62.228 60.965 1.263 RESID 83 (T): CB 71.495 71.495 71.564 -0.069 RESID 83 (T): H 8.430 8.430 8.443 -0.013 RESID 84 (I): N 127.249 127.249 125.949 1.300 RESID 84 (I): HA 4.548 4.548 4.459 0.089 RESID 84 (I): C 173.653 173.653 174.189 -0.536 RESID 84 (I): CA 60.477 60.477 60.273 0.204 RESID 84 (I): CB 40.992 40.992 39.944 1.048 RESID 84 (I): H 9.469 9.469 9.236 0.233 RESID 85 (D): N 126.432 126.432 128.473 -2.041 RESID 85 (D): HA 5.306 5.306 5.310 -0.004 RESID 85 (D): C 174.862 174.862 175.255 -0.393 RESID 85 (D): CA 54.132 54.132 53.762 0.370 RESID 85 (D): CB 44.907 44.907 42.625 2.282 RESID 85 (D): H 9.018 9.018 8.832 0.186 RESID 86 (V): N 118.699 118.699 122.647 -3.948 RESID 86 (V): HA 4.692 4.692 4.703 -0.011 RESID 86 (V): C 174.851 174.851 174.336 0.515 RESID 86 (V): CA 60.109 60.109 61.056 -0.947 RESID 86 (V): CB 34.234 34.234 33.528 0.706 RESID 86 (V): H 7.797 7.797 8.276 -0.479 RESID 87 (F): N 124.649 124.649 125.433 -0.784 RESID 87 (F): HA 4.696 4.696 4.933 -0.237 RESID 87 (F): C 174.190 174.190 173.821 0.369 RESID 87 (F): CA 56.195 56.195 56.003 0.192 RESID 87 (F): CB 42.049 42.049 42.987 -0.938 RESID 87 (F): H 8.671 8.671 8.852 -0.181 RESID 88 (Q): N 121.567 121.567 118.345 3.222 RESID 88 (Q): HA 4.624 4.624 4.891 -0.267 RESID 88 (Q): C 175.350 175.350 175.907 -0.557 RESID 88 (Q): CA 55.415 55.415 55.193 0.222 RESID 88 (Q): CB 29.947 29.947 29.584 0.363 RESID 88 (Q): H 8.655 8.655 8.648 0.007 RESID 89 (Q): N 123.164 123.164 124.218 -1.054 RESID 89 (Q): HA 4.313 4.313 4.530 -0.217 RESID 89 (Q): C 175.364 175.364 175.019 0.345 RESID 89 (Q): CA 55.713 55.713 55.791 -0.078 RESID 89 (Q): CB 29.759 29.759 28.688 1.071 RESID 89 (Q): H 8.347 8.347 8.471 -0.124 RESID 90 (Q): N 123.131 123.131 118.414 4.717 RESID 90 (Q): HA 4.255 4.255 4.499 -0.244 RESID 90 (Q): C 176.156 176.156 174.948 1.208 RESID 90 (Q): CA 56.220 56.220 56.009 0.211 RESID 90 (Q): CB 29.587 29.587 31.473 -1.886 RESID 90 (Q): H 8.705 8.705 7.595 1.110 RESID 91 (T): N 115.767 115.767 120.749 -4.982 RESID 91 (T): HA 4.355 4.355 4.437 -0.082 RESID 91 (T): C 174.980 174.980 174.829 0.151 RESID 91 (T): CA 62.013 62.013 62.125 -0.112 RESID 91 (T): CB 69.846 69.846 69.003 0.843 RESID 91 (T): H 8.359 8.359 8.553 -0.194 RESID 92 (G): N 111.903 111.903 113.758 -1.855 RESID 92 (G): C 173.616 173.616 173.616 0.000 RESID 92 (G): CA 45.293 45.293 45.143 0.150 RESID 92 (G): H 8.527 8.527 8.672 -0.145 N HA C CA CB H RESID 3 (D): 1.729 0.025 -0.258 0.136 1.454 -0.257 RESID 4 (E): 0.269 0.085 -0.276 -1.623 0.085 -0.137 RESID 5 (K): 5.028 -0.429 0.250 0.680 0.029 0.308 RESID 6 (P): ----- -0.156 -0.798 1.077 -0.487 ----- RESID 7 (K): -0.897 -0.197 1.104 0.903 1.297 0.065 RESID 8 (E): 1.424 -0.013 -0.657 -0.197 0.134 0.724 RESID 9 (G): -2.748 ----- 0.326 0.267 ----- -0.189 RESID 10 (V): 0.938 -0.252 1.185 0.086 -0.165 -0.057 RESID 11 (K): -1.393 -0.334 1.761 0.916 -1.202 0.297 RESID 12 (T): 3.088 -0.371 0.843 0.029 -0.574 0.007 RESID 13 (E): -0.785 -0.180 0.160 0.290 0.024 -0.021 RESID 14 (N): -3.794 0.516 1.262 -0.099 0.155 -0.151 RESID 15 (N): 1.199 -0.203 0.775 0.596 -1.160 0.575 RESID 16 (D): -3.170 -0.204 0.580 1.153 0.689 -0.154 RESID 17 (H): -3.413 -0.401 1.364 2.804 -0.363 0.362 RESID 18 (I): 1.159 0.055 -1.610 0.681 0.497 0.160 RESID 19 (N): 2.327 0.025 0.193 0.184 0.215 0.498 RESID 20 (L): -0.558 0.227 -0.153 -0.211 3.497 -0.106 RESID 21 (K): -3.958 -0.208 0.260 0.201 -1.179 -0.493 RESID 22 (V): -3.970 0.405 1.694 0.136 -1.068 -0.086 RESID 23 (A): 3.373 0.002 1.125 0.570 -1.601 0.281 RESID 24 (G): 0.229 ----- 0.766 0.288 ----- -0.303 RESID 25 (Q): -1.317 0.128 -0.787 0.267 0.370 0.659 RESID 26 (D): -1.594 -0.010 -0.340 -1.057 -1.042 0.441 RESID 27 (G): 2.078 ----- -0.302 0.282 ----- -0.024 RESID 28 (S): -1.878 -0.110 1.166 -1.581 -0.001 0.295 RESID 29 (V): -2.851 -0.523 1.214 1.694 0.370 0.326 RESID 30 (V): 1.525 -0.090 0.869 0.278 -2.238 -0.753 RESID 31 (Q): 3.089 0.580 1.030 0.727 -0.548 0.400 RESID 32 (F): -1.968 -0.226 -0.541 1.091 1.627 0.359 RESID 33 (K): -0.166 0.231 0.363 -0.171 0.263 -0.035 RESID 34 (I): 3.898 0.222 -0.582 0.915 0.295 0.236 RESID 35 (K): 3.924 0.017 0.500 0.702 -1.078 -0.205 RESID 36 (R): -6.486 -0.467 -0.940 1.324 -0.537 -0.886 RESID 37 (H): -1.316 0.101 -0.220 -0.698 -0.877 -0.502 RESID 38 (T): 2.606 -0.066 -3.148 -0.392 0.831 -0.229 RESID 39 (P): ----- -0.352 0.422 0.183 -0.440 ----- RESID 40 (L): 1.219 -0.207 -1.190 0.563 1.029 0.768 RESID 41 (S): 0.016 0.024 -0.347 0.958 ----- 0.297 RESID 42 (K): -2.001 -0.047 0.163 0.838 0.100 0.211 RESID 43 (L): 5.103 -0.239 -1.318 1.018 1.605 -0.404 RESID 44 (M): -1.430 -0.145 -0.878 -0.157 1.026 -0.127 RESID 45 (K): -0.042 -0.214 -0.028 0.790 0.828 0.329 RESID 46 (A): -1.128 0.111 1.202 -0.019 0.368 -0.033 RESID 47 (Y): 0.681 -0.369 -0.701 0.927 -0.544 0.474 RESID 48 (C): -0.189 -0.176 -0.047 1.364 -1.314 0.210 RESID 49 (E): -1.228 -0.071 0.644 0.184 0.359 -0.304 RESID 50 (R): 3.264 -0.226 -0.124 0.873 -0.246 0.318 RESID 51 (Q): -4.462 -0.081 -0.313 0.044 1.995 -0.256 RESID 52 (G): 1.394 ----- 0.943 1.051 ----- -0.085 RESID 53 (L): -0.255 0.020 -0.238 -0.288 1.141 -0.011 RESID 54 (S): -2.654 0.018 0.550 -0.619 -0.130 0.055 RESID 55 (M): 1.422 0.070 0.528 -0.270 0.682 -0.064 RESID 56 (R): -0.597 0.014 -0.532 0.052 0.334 -0.214 RESID 57 (Q): -0.998 0.096 -1.140 -1.898 0.873 0.124 RESID 58 (I): 1.118 0.031 -0.532 -0.390 0.714 -0.774 RESID 59 (R): 2.621 -0.236 -0.711 -0.807 -0.916 -0.019 RESID 60 (F): -2.740 0.449 0.627 -1.078 0.692 -0.279 RESID 61 (R): -1.493 0.187 0.080 -0.636 1.200 0.551 RESID 62 (F): -5.554 0.389 0.962 -1.954 -1.348 -0.190 RESID 63 (D): 5.765 0.003 -0.374 -0.260 -1.124 0.807 RESID 64 (G): -0.686 ----- -0.338 0.035 ----- 0.079 RESID 65 (Q): 1.492 0.035 -0.119 0.242 0.577 0.122 RESID 66 (P): ----- -0.063 -0.181 0.107 0.185 ----- RESID 67 (I): 1.202 -0.297 0.655 1.165 -0.628 -0.840 RESID 68 (N): 6.066 -0.072 0.229 0.418 -0.390 1.000 RESID 69 (E): 2.512 -0.175 -1.018 0.836 1.316 0.270 RESID 70 (T): -8.828 -0.158 1.696 0.235 0.827 -0.487 RESID 71 (D): 2.073 -0.052 0.097 2.416 -0.966 -0.440 RESID 72 (T): -0.410 0.330 -1.044 -0.902 -1.160 -0.723 RESID 73 (P): ----- -0.001 1.664 0.783 0.572 ----- RESID 74 (A): -2.396 -0.107 2.442 1.226 0.327 0.353 RESID 75 (Q): 1.700 -0.142 0.095 0.307 -0.579 0.363 RESID 76 (L): 2.504 -0.111 -1.438 -0.463 0.313 -0.125 RESID 77 (E): -1.285 -0.120 0.584 0.312 -0.752 -0.043 RESID 78 (M): -3.783 -0.217 -0.644 0.944 1.073 -0.743 RESID 79 (E): -3.309 0.088 -1.251 -0.866 1.078 0.573 RESID 80 (D): -3.442 0.081 1.299 1.703 0.603 -0.009 RESID 81 (E): 0.066 -0.166 0.469 0.168 -2.129 0.617 RESID 82 (D): 1.130 0.115 -0.762 1.146 -1.052 0.596 RESID 83 (T): -1.461 -0.265 0.085 1.263 -0.069 -0.013 RESID 84 (I): 1.300 0.089 -0.536 0.204 1.048 0.233 RESID 85 (D): -2.041 -0.004 -0.393 0.370 2.282 0.186 RESID 86 (V): -3.948 -0.011 0.515 -0.947 0.706 -0.479 RESID 87 (F): -0.784 -0.237 0.369 0.192 -0.938 -0.181 RESID 88 (Q): 3.222 -0.267 -0.557 0.222 0.363 0.007 RESID 89 (Q): -1.054 -0.217 0.345 -0.078 1.071 -0.124 RESID 90 (Q): 4.717 -0.244 1.208 0.211 -1.886 1.110 RESID 91 (T): -4.982 -0.082 0.151 -0.112 0.843 -0.194 RESID 92 (G): -1.855 ----- 0.000 0.150 ----- -0.145 DATA CS_STAT_INFO N RMS: 2.815 ppm Count: 87 Average Difference: 0.211 +/- 2.823 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 97 Average Difference: 0.034 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.897 ppm Count: 91 Average Difference: -0.101 +/- 0.896 ppm DATA CS_STAT_INFO CA RMS: 0.863 ppm Count: 91 Average Difference: -0.264 +/- 0.826 ppm DATA CS_STAT_INFO CB RMS: 1.028 ppm Count: 84 Average Difference: -0.100 +/- 1.029 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 87 Average Difference: -0.039 +/- 0.410 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.357 124.357 122.004 2.353 RESID 2 (A): HA 4.216 4.216 4.475 -0.259 RESID 2 (A): C 177.451 177.451 176.812 0.639 RESID 2 (A): CA 52.851 52.851 52.766 0.085 RESID 2 (A): CB 19.301 19.301 19.020 0.281 RESID 2 (A): H 8.017 8.017 7.669 0.348 RESID 3 (D): N 119.185 119.185 117.271 1.914 RESID 3 (D): HA 4.542 4.542 4.704 -0.162 RESID 3 (D): C 176.037 176.037 176.628 -0.591 RESID 3 (D): CA 54.302 54.302 53.767 0.535 RESID 3 (D): CB 41.156 41.156 40.555 0.601 RESID 3 (D): H 8.240 8.240 8.105 0.135 RESID 4 (E): N 121.096 121.096 118.868 2.228 RESID 4 (E): HA 4.231 4.231 4.352 -0.121 RESID 4 (E): C 176.194 176.194 175.561 0.633 RESID 4 (E): CA 56.263 56.263 56.175 0.088 RESID 4 (E): CB 30.430 30.430 27.547 2.883 RESID 4 (E): H 8.208 8.208 8.612 -0.404 RESID 5 (K): N 123.984 123.984 117.107 6.877 RESID 5 (K): HA 4.385 4.385 4.712 -0.327 RESID 5 (K): C 174.358 174.358 174.245 0.113 RESID 5 (K): CA 54.128 54.128 57.544 -3.416 RESID 5 (K): CB 32.221 32.221 32.633 -0.412 RESID 5 (K): H 8.327 8.327 7.422 0.905 RESID 6 (P): HA 4.381 4.381 4.675 -0.294 RESID 6 (P): C 176.951 176.951 176.547 0.404 RESID 6 (P): CA 63.660 63.660 62.247 1.413 RESID 6 (P): CB 32.022 32.022 32.192 -0.170 RESID 7 (K): N 122.482 122.482 118.427 4.055 RESID 7 (K): HA 4.222 4.222 4.309 -0.087 RESID 7 (K): C 176.743 176.743 176.813 -0.070 RESID 7 (K): CA 56.395 56.395 56.115 0.280 RESID 7 (K): CB 32.923 32.923 32.297 0.626 RESID 7 (K): H 8.534 8.534 8.495 0.040 RESID 8 (E): N 122.135 122.135 118.685 3.450 RESID 8 (E): HA 4.228 4.228 4.452 -0.224 RESID 8 (E): C 176.850 176.850 176.162 0.688 RESID 8 (E): CA 56.473 56.473 55.632 0.841 RESID 8 (E): CB 30.307 30.307 30.670 -0.363 RESID 8 (E): H 8.496 8.496 7.659 0.837 RESID 9 (G): N 110.369 110.369 108.786 1.583 RESID 9 (G): C 173.903 173.903 173.623 0.280 RESID 9 (G): CA 45.244 45.244 44.868 0.376 RESID 9 (G): H 8.479 8.479 8.423 0.056 RESID 10 (V): N 119.650 119.650 119.974 -0.324 RESID 10 (V): HA 4.066 4.066 3.986 0.080 RESID 10 (V): C 176.228 176.228 175.512 0.716 RESID 10 (V): CA 62.286 62.286 62.192 0.094 RESID 10 (V): CB 32.727 32.727 33.029 -0.302 RESID 10 (V): H 7.990 7.990 8.021 -0.031 RESID 11 (K): N 126.003 126.003 129.349 -3.346 RESID 11 (K): HA 4.389 4.389 4.261 0.128 RESID 11 (K): C 176.694 176.694 176.459 0.235 RESID 11 (K): CA 56.141 56.141 56.574 -0.433 RESID 11 (K): CB 32.958 32.958 31.427 1.532 RESID 11 (K): H 8.543 8.543 8.373 0.170 RESID 12 (T): N 116.466 116.466 118.264 -1.798 RESID 12 (T): HA 4.262 4.262 4.449 -0.187 RESID 12 (T): C 174.495 174.495 174.700 -0.205 RESID 12 (T): CA 61.914 61.914 62.087 -0.173 RESID 12 (T): CB 69.737 69.737 69.592 0.145 RESID 12 (T): H 8.269 8.269 8.286 -0.017 RESID 13 (E): N 123.263 123.263 119.572 3.691 RESID 13 (E): HA 4.260 4.260 3.960 0.300 RESID 13 (E): C 175.984 175.984 175.758 0.226 RESID 13 (E): CA 56.475 56.475 56.882 -0.407 RESID 13 (E): CB 30.476 30.476 28.725 1.751 RESID 13 (E): H 8.520 8.520 8.916 -0.396 RESID 14 (N): N 120.049 120.049 115.889 4.160 RESID 14 (N): HA 4.922 4.922 4.444 0.478 RESID 14 (N): C 174.762 174.762 174.346 0.416 RESID 14 (N): CA 52.976 52.976 53.676 -0.700 RESID 14 (N): CB 38.747 38.747 38.364 0.383 RESID 14 (N): H 8.544 8.544 8.479 0.065 RESID 15 (N): N 120.520 120.520 118.789 1.731 RESID 15 (N): HA 4.638 4.638 4.663 -0.025 RESID 15 (N): C 174.866 174.866 175.089 -0.223 RESID 15 (N): CA 53.310 53.310 52.609 0.701 RESID 15 (N): CB 39.038 39.038 39.605 -0.567 RESID 15 (N): H 8.640 8.640 8.305 0.335 RESID 16 (D): N 119.777 119.777 119.632 0.145 RESID 16 (D): HA 4.560 4.560 4.606 -0.046 RESID 16 (D): C 175.853 175.853 175.056 0.797 RESID 16 (D): CA 54.473 54.473 54.670 -0.197 RESID 16 (D): CB 40.958 40.958 39.413 1.544 RESID 16 (D): H 8.351 8.351 8.718 -0.367 RESID 17 (H): N 117.026 117.026 118.911 -1.885 RESID 17 (H): HA 4.814 4.814 5.154 -0.340 RESID 17 (H): C 174.959 174.959 173.396 1.563 RESID 17 (H): CA 57.197 57.197 54.136 3.062 RESID 17 (H): CB 32.020 32.020 32.639 -0.619 RESID 17 (H): H 8.181 8.181 7.894 0.287 RESID 18 (I): N 117.742 117.742 116.244 1.498 RESID 18 (I): HA 4.597 4.597 4.709 -0.112 RESID 18 (I): C 172.756 172.756 174.345 -1.589 RESID 18 (I): CA 59.776 59.776 58.963 0.813 RESID 18 (I): CB 42.222 42.222 42.101 0.121 RESID 18 (I): H 9.123 9.123 9.165 -0.042 RESID 19 (N): N 122.452 122.452 119.936 2.516 RESID 19 (N): HA 5.438 5.438 5.507 -0.069 RESID 19 (N): C 174.654 174.654 174.668 -0.014 RESID 19 (N): CA 52.270 52.270 52.430 -0.160 RESID 19 (N): CB 40.286 40.286 40.283 0.003 RESID 19 (N): H 8.999 8.999 8.532 0.467 RESID 20 (L): N 123.320 123.320 123.759 -0.439 RESID 20 (L): HA 5.076 5.076 4.840 0.236 RESID 20 (L): C 175.761 175.761 175.730 0.031 RESID 20 (L): CA 52.915 52.915 53.360 -0.445 RESID 20 (L): CB 46.773 46.773 43.453 3.320 RESID 20 (L): H 9.035 9.035 9.453 -0.418 RESID 21 (K): N 120.598 120.598 125.119 -4.521 RESID 21 (K): HA 4.879 4.879 5.125 -0.246 RESID 21 (K): C 175.198 175.198 174.978 0.220 RESID 21 (K): CA 55.039 55.039 54.874 0.165 RESID 21 (K): CB 34.531 34.531 35.681 -1.151 RESID 21 (K): H 8.638 8.638 9.336 -0.698 RESID 22 (V): N 121.555 121.555 125.721 -4.166 RESID 22 (V): HA 4.888 4.888 4.359 0.529 RESID 22 (V): C 175.437 175.437 173.720 1.717 RESID 22 (V): CA 61.217 61.217 61.267 -0.050 RESID 22 (V): CB 32.552 32.552 33.524 -0.972 RESID 22 (V): H 9.184 9.184 9.290 -0.106 RESID 23 (A): N 133.027 133.027 129.999 3.028 RESID 23 (A): HA 5.249 5.249 5.169 0.080 RESID 23 (A): C 176.917 176.917 175.712 1.205 RESID 23 (A): CA 50.781 50.781 50.177 0.604 RESID 23 (A): CB 21.085 21.085 22.555 -1.470 RESID 23 (A): H 9.295 9.295 9.017 0.278 RESID 24 (G): N 109.945 109.945 109.814 0.131 RESID 24 (G): C 175.915 175.915 174.966 0.949 RESID 24 (G): CA 43.805 43.805 43.538 0.267 RESID 24 (G): H 8.617 8.617 8.871 -0.254 RESID 25 (Q): N 120.801 120.801 124.005 -3.204 RESID 25 (Q): HA 4.149 4.149 3.941 0.208 RESID 25 (Q): C 175.932 175.932 176.604 -0.672 RESID 25 (Q): CA 57.766 57.766 57.542 0.224 RESID 25 (Q): CB 28.730 28.730 28.181 0.549 RESID 25 (Q): H 9.023 9.023 8.177 0.846 RESID 26 (D): N 116.965 116.965 119.074 -2.109 RESID 26 (D): HA 4.492 4.492 4.506 -0.014 RESID 26 (D): C 176.827 176.827 177.303 -0.476 RESID 26 (D): CA 53.178 53.178 54.189 -1.011 RESID 26 (D): CB 40.072 40.072 41.179 -1.107 RESID 26 (D): H 8.293 8.293 7.852 0.441 RESID 27 (G): N 108.378 108.378 106.390 1.988 RESID 27 (G): C 174.270 174.270 174.442 -0.172 RESID 27 (G): CA 45.234 45.234 45.223 0.011 RESID 27 (G): H 7.894 7.894 8.012 -0.118 RESID 28 (S): N 116.942 116.942 117.852 -0.910 RESID 28 (S): HA 4.325 4.325 4.576 -0.251 RESID 28 (S): C 174.488 174.488 173.415 1.073 RESID 28 (S): CA 58.470 58.470 58.634 -0.164 RESID 28 (S): CB 63.794 63.794 64.038 -0.244 RESID 28 (S): H 8.016 8.016 7.971 0.045 RESID 29 (V): N 122.579 122.579 126.186 -3.607 RESID 29 (V): HA 4.949 4.949 5.392 -0.443 RESID 29 (V): C 175.460 175.460 174.094 1.366 RESID 29 (V): CA 61.963 61.963 60.398 1.565 RESID 29 (V): CB 35.098 35.098 35.311 -0.213 RESID 29 (V): H 8.596 8.596 8.324 0.272 RESID 30 (V): N 127.346 127.346 127.053 0.293 RESID 30 (V): HA 4.338 4.338 4.423 -0.085 RESID 30 (V): C 174.278 174.278 173.593 0.685 RESID 30 (V): CA 60.940 60.940 60.700 0.240 RESID 30 (V): CB 34.937 34.937 36.665 -1.728 RESID 30 (V): H 8.616 8.616 9.275 -0.659 RESID 31 (Q): N 125.275 125.275 121.349 3.926 RESID 31 (Q): HA 5.187 5.187 4.570 0.617 RESID 31 (Q): C 174.809 174.809 174.247 0.562 RESID 31 (Q): CA 55.144 55.144 54.480 0.664 RESID 31 (Q): CB 31.136 31.136 31.015 0.121 RESID 31 (Q): H 8.509 8.509 8.103 0.406 RESID 32 (F): N 121.076 121.076 124.294 -3.218 RESID 32 (F): HA 4.691 4.691 4.811 -0.120 RESID 32 (F): C 173.581 173.581 174.225 -0.644 RESID 32 (F): CA 57.443 57.443 56.767 0.676 RESID 32 (F): CB 44.791 44.791 42.564 2.227 RESID 32 (F): H 9.092 9.092 9.065 0.027 RESID 33 (K): N 122.799 122.799 125.080 -2.281 RESID 33 (K): HA 5.322 5.322 5.103 0.219 RESID 33 (K): C 176.085 176.085 175.530 0.555 RESID 33 (K): CA 55.498 55.498 55.620 -0.122 RESID 33 (K): CB 33.944 33.944 33.449 0.495 RESID 33 (K): H 8.492 8.492 8.766 -0.274 RESID 34 (I): N 122.657 122.657 118.985 3.672 RESID 34 (I): HA 4.828 4.828 5.011 -0.183 RESID 34 (I): C 173.499 173.499 174.295 -0.796 RESID 34 (I): CA 59.376 59.376 58.234 1.142 RESID 34 (I): CB 42.330 42.330 42.242 0.088 RESID 34 (I): H 8.992 8.992 8.667 0.325 RESID 35 (K): N 124.059 124.059 120.180 3.879 RESID 35 (K): HA 4.445 4.445 4.559 -0.114 RESID 35 (K): C 178.483 178.483 178.302 0.181 RESID 35 (K): CA 56.904 56.904 56.745 0.159 RESID 35 (K): CB 32.287 32.287 33.492 -1.205 RESID 35 (K): H 8.300 8.300 8.368 -0.068 RESID 36 (R): N 117.933 117.933 124.516 -6.583 RESID 36 (R): HA 3.578 3.578 4.077 -0.499 RESID 36 (R): C 175.738 175.738 176.575 -0.837 RESID 36 (R): CA 59.837 59.837 57.861 1.976 RESID 36 (R): CB 29.821 29.821 30.088 -0.267 RESID 36 (R): H 8.100 8.100 8.848 -0.748 RESID 37 (H): N 111.539 111.539 113.273 -1.734 RESID 37 (H): HA 4.770 4.770 4.677 0.093 RESID 37 (H): C 174.708 174.708 174.654 0.054 RESID 37 (H): CA 55.295 55.295 55.904 -0.609 RESID 37 (H): CB 29.599 29.599 30.125 -0.526 RESID 37 (H): H 7.851 7.851 8.410 -0.559 RESID 38 (T): N 121.519 121.519 119.373 2.146 RESID 38 (T): HA 4.535 4.535 4.484 0.051 RESID 38 (T): C 169.861 169.861 172.759 -2.898 RESID 38 (T): CA 60.631 60.631 61.680 -1.049 RESID 38 (T): CB 70.619 70.619 69.643 0.976 RESID 38 (T): H 7.418 7.418 7.614 -0.196 RESID 39 (P): HA 4.233 4.233 4.479 -0.246 RESID 39 (P): C 178.342 178.342 177.726 0.616 RESID 39 (P): CA 62.694 62.694 62.370 0.324 RESID 39 (P): CB 32.187 32.187 32.512 -0.325 RESID 40 (L): N 122.652 122.652 122.118 0.534 RESID 40 (L): HA 3.763 3.763 3.972 -0.209 RESID 40 (L): C 177.273 177.273 178.411 -1.138 RESID 40 (L): CA 57.410 57.410 56.782 0.628 RESID 40 (L): CB 41.635 41.635 40.557 1.078 RESID 40 (L): H 9.039 9.039 8.256 0.783 RESID 41 (S): N 115.534 115.534 115.818 -0.284 RESID 41 (S): HA 3.911 3.911 3.874 0.037 RESID 41 (S): C 175.944 175.944 176.335 -0.391 RESID 41 (S): CA 62.095 62.095 61.199 0.896 RESID 41 (S): H 8.352 8.352 8.108 0.244 RESID 42 (K): N 119.411 119.411 121.712 -2.301 RESID 42 (K): HA 3.944 3.944 4.017 -0.073 RESID 42 (K): C 179.055 179.055 178.922 0.133 RESID 42 (K): CA 59.789 59.789 58.893 0.896 RESID 42 (K): CB 32.204 32.204 31.960 0.244 RESID 42 (K): H 7.710 7.710 7.575 0.135 RESID 43 (L): N 122.133 122.133 117.038 5.095 RESID 43 (L): HA 3.560 3.560 3.922 -0.362 RESID 43 (L): C 177.280 177.280 178.726 -1.446 RESID 43 (L): CA 58.004 58.004 57.207 0.797 RESID 43 (L): CB 42.088 42.088 40.545 1.543 RESID 43 (L): H 6.991 6.991 7.212 -0.221 RESID 44 (M): N 119.066 119.066 120.596 -1.530 RESID 44 (M): HA 3.243 3.243 3.232 0.011 RESID 44 (M): C 177.827 177.827 177.795 0.032 RESID 44 (M): CA 59.623 59.623 59.456 0.167 RESID 44 (M): CB 32.771 32.771 32.008 0.763 RESID 44 (M): H 8.264 8.264 8.412 -0.148 RESID 45 (K): N 118.638 118.638 118.341 0.297 RESID 45 (K): HA 3.972 3.972 4.191 -0.219 RESID 45 (K): C 178.769 178.769 179.140 -0.371 RESID 45 (K): CA 59.871 59.871 58.781 1.090 RESID 45 (K): CB 32.637 32.637 31.962 0.675 RESID 45 (K): H 8.276 8.276 8.294 -0.018 RESID 46 (A): N 121.840 121.840 122.776 -0.936 RESID 46 (A): HA 4.233 4.233 4.118 0.115 RESID 46 (A): C 180.750 180.750 179.512 1.238 RESID 46 (A): CA 55.038 55.038 55.102 -0.064 RESID 46 (A): CB 18.475 18.475 18.011 0.464 RESID 46 (A): H 7.542 7.542 7.860 -0.318 RESID 47 (Y): N 120.288 120.288 119.454 0.834 RESID 47 (Y): HA 4.069 4.069 4.421 -0.352 RESID 47 (Y): C 176.899 176.899 177.585 -0.686 RESID 47 (Y): CA 62.994 62.994 62.203 0.791 RESID 47 (Y): CB 38.197 38.197 38.591 -0.394 RESID 47 (Y): H 8.847 8.847 8.393 0.454 RESID 48 (C): N 117.129 117.129 116.886 0.243 RESID 48 (C): HA 3.754 3.754 3.971 -0.217 RESID 48 (C): C 177.235 177.235 177.109 0.126 RESID 48 (C): CA 65.706 65.706 64.039 1.667 RESID 48 (C): CB 26.125 26.125 27.581 -1.456 RESID 48 (C): H 8.366 8.366 7.944 0.422 RESID 49 (E): N 118.750 118.750 120.151 -1.401 RESID 49 (E): HA 4.050 4.050 4.032 0.018 RESID 49 (E): C 179.244 179.244 178.692 0.552 RESID 49 (E): CA 59.146 59.146 59.211 -0.065 RESID 49 (E): CB 29.547 29.547 29.315 0.232 RESID 49 (E): H 8.287 8.287 8.208 0.079 RESID 50 (R): N 119.692 119.692 115.985 3.707 RESID 50 (R): HA 4.045 4.045 4.268 -0.223 RESID 50 (R): C 178.053 178.053 178.404 -0.351 RESID 50 (R): CA 58.720 58.720 57.749 0.971 RESID 50 (R): CB 30.096 30.096 30.345 -0.248 RESID 50 (R): H 8.022 8.022 7.897 0.125 RESID 51 (Q): N 112.560 112.560 117.162 -4.602 RESID 51 (Q): HA 4.251 4.251 4.314 -0.063 RESID 51 (Q): C 176.189 176.189 176.651 -0.462 RESID 51 (Q): CA 54.707 54.707 54.897 -0.190 RESID 51 (Q): CB 30.485 30.485 28.742 1.743 RESID 51 (Q): H 7.757 7.757 7.933 -0.176 RESID 52 (G): N 109.931 109.931 108.795 1.136 RESID 52 (G): C 174.534 174.534 173.673 0.861 RESID 52 (G): CA 46.763 46.763 45.545 1.218 RESID 52 (G): H 7.717 7.717 8.045 -0.328 RESID 53 (L): N 119.090 119.090 120.382 -1.292 RESID 53 (L): HA 4.665 4.665 4.648 0.017 RESID 53 (L): C 175.849 175.849 176.510 -0.661 RESID 53 (L): CA 52.898 52.898 53.118 -0.220 RESID 53 (L): CB 45.944 45.944 44.277 1.667 RESID 53 (L): H 8.072 8.072 7.634 0.438 RESID 54 (S): N 114.717 114.717 117.650 -2.933 RESID 54 (S): HA 4.729 4.729 4.687 0.042 RESID 54 (S): C 175.812 175.812 175.528 0.284 RESID 54 (S): CA 56.303 56.303 57.309 -1.006 RESID 54 (S): CB 64.421 64.421 64.546 -0.126 RESID 54 (S): H 8.528 8.528 8.616 -0.088 RESID 55 (M): N 126.367 126.367 124.961 1.406 RESID 55 (M): HA 4.308 4.308 4.266 0.042 RESID 55 (M): C 177.479 177.479 177.236 0.243 RESID 55 (M): CA 57.852 57.852 58.151 -0.299 RESID 55 (M): CB 32.631 32.631 32.082 0.549 RESID 55 (M): H 9.001 9.001 9.059 -0.058 RESID 56 (R): N 114.267 114.267 116.404 -2.137 RESID 56 (R): HA 4.269 4.269 4.253 0.016 RESID 56 (R): C 177.454 177.454 177.976 -0.522 RESID 56 (R): CA 57.480 57.480 58.080 -0.600 RESID 56 (R): CB 30.111 30.111 29.645 0.466 RESID 56 (R): H 8.044 8.044 8.477 -0.433 RESID 57 (Q): N 115.692 115.692 118.542 -2.850 RESID 57 (Q): HA 4.440 4.440 4.360 0.080 RESID 57 (Q): C 175.187 175.187 176.491 -1.304 RESID 57 (Q): CA 55.887 55.887 58.025 -2.138 RESID 57 (Q): CB 31.048 31.048 29.743 1.305 RESID 57 (Q): H 7.825 7.825 7.640 0.185 RESID 58 (I): N 115.269 115.269 115.823 -0.554 RESID 58 (I): HA 4.967 4.967 4.874 0.093 RESID 58 (I): C 174.254 174.254 175.931 -1.677 RESID 58 (I): CA 58.963 58.963 60.138 -1.175 RESID 58 (I): CB 41.220 41.220 39.298 1.922 RESID 58 (I): H 7.330 7.330 8.261 -0.931 RESID 59 (R): N 121.193 121.193 119.993 1.200 RESID 59 (R): HA 4.615 4.615 4.820 -0.205 RESID 59 (R): C 173.710 173.710 174.355 -0.645 RESID 59 (R): CA 53.767 53.767 54.809 -1.042 RESID 59 (R): CB 33.272 33.272 34.287 -1.015 RESID 59 (R): H 8.481 8.481 8.481 -0.000 RESID 60 (F): N 120.143 120.143 123.672 -3.529 RESID 60 (F): HA 5.312 5.312 4.858 0.454 RESID 60 (F): C 176.008 176.008 175.322 0.686 RESID 60 (F): CA 56.197 56.197 57.658 -1.461 RESID 60 (F): CB 41.686 41.686 40.674 1.012 RESID 60 (F): H 9.077 9.077 9.312 -0.235 RESID 61 (R): N 121.905 121.905 124.474 -2.569 RESID 61 (R): HA 5.215 5.215 4.988 0.227 RESID 61 (R): C 173.746 173.746 173.565 0.181 RESID 61 (R): CA 54.878 54.878 55.409 -0.531 RESID 61 (R): CB 35.959 35.959 34.843 1.115 RESID 61 (R): H 9.557 9.557 9.104 0.453 RESID 62 (F): N 120.262 120.262 125.335 -5.073 RESID 62 (F): HA 5.322 5.322 4.962 0.360 RESID 62 (F): C 175.229 175.229 174.446 0.783 RESID 62 (F): CA 55.932 55.932 57.725 -1.793 RESID 62 (F): CB 41.890 41.890 43.250 -1.360 RESID 62 (F): H 8.993 8.993 9.114 -0.121 RESID 63 (D): N 132.180 132.180 127.075 5.105 RESID 63 (D): HA 4.010 4.010 4.010 0.000 RESID 63 (D): C 175.892 175.892 176.329 -0.437 RESID 63 (D): CA 54.508 54.508 54.711 -0.203 RESID 63 (D): CB 39.233 39.233 40.239 -1.006 RESID 63 (D): H 9.496 9.496 8.890 0.606 RESID 64 (G): N 102.559 102.559 103.294 -0.735 RESID 64 (G): C 173.980 173.980 174.274 -0.294 RESID 64 (G): CA 45.237 45.237 45.237 0.000 RESID 64 (G): H 8.722 8.722 8.686 0.036 RESID 65 (Q): N 120.799 120.799 119.359 1.440 RESID 65 (Q): HA 4.904 4.904 4.862 0.042 RESID 65 (Q): C 173.282 173.282 173.456 -0.174 RESID 65 (Q): CA 52.237 52.237 51.957 0.280 RESID 65 (Q): CB 30.021 30.021 29.440 0.581 RESID 65 (Q): H 7.878 7.878 7.753 0.125 RESID 66 (P): HA 4.691 4.691 4.706 -0.015 RESID 66 (P): C 176.295 176.295 176.518 -0.223 RESID 66 (P): CA 63.299 63.299 63.230 0.070 RESID 66 (P): CB 32.410 32.410 32.158 0.252 RESID 67 (I): N 119.571 119.571 119.126 0.445 RESID 67 (I): HA 4.399 4.399 4.708 -0.309 RESID 67 (I): C 175.006 175.006 174.216 0.790 RESID 67 (I): CA 60.322 60.322 59.127 1.195 RESID 67 (I): CB 40.314 40.314 40.911 -0.597 RESID 67 (I): H 7.914 7.914 8.576 -0.662 RESID 68 (N): N 123.953 123.953 116.333 7.620 RESID 68 (N): HA 4.976 4.976 5.032 -0.056 RESID 68 (N): C 175.971 175.971 175.735 0.236 RESID 68 (N): CA 51.994 51.994 51.490 0.504 RESID 68 (N): CB 41.074 41.074 41.238 -0.164 RESID 68 (N): H 9.208 9.208 7.994 1.214 RESID 69 (E): N 120.143 120.143 117.958 2.185 RESID 69 (E): HA 3.741 3.741 3.894 -0.153 RESID 69 (E): C 175.838 175.838 176.327 -0.489 RESID 69 (E): CA 59.799 59.799 58.813 0.986 RESID 69 (E): CB 30.629 30.629 29.385 1.244 RESID 69 (E): H 9.077 9.077 8.812 0.265 RESID 70 (T): N 102.126 102.126 111.275 -9.149 RESID 70 (T): HA 4.158 4.158 4.312 -0.154 RESID 70 (T): C 175.613 175.613 173.911 1.702 RESID 70 (T): CA 61.574 61.574 61.588 -0.014 RESID 70 (T): CB 69.309 69.309 67.957 1.352 RESID 70 (T): H 7.237 7.237 7.668 -0.431 RESID 71 (D): N 123.257 123.257 121.195 2.062 RESID 71 (D): HA 4.723 4.723 4.789 -0.066 RESID 71 (D): C 175.050 175.050 174.522 0.528 RESID 71 (D): CA 55.242 55.242 53.243 1.998 RESID 71 (D): CB 42.034 42.034 43.068 -1.034 RESID 71 (D): H 7.545 7.545 7.880 -0.335 RESID 72 (T): N 108.703 108.703 108.198 0.505 RESID 72 (T): HA 5.040 5.040 4.827 0.213 RESID 72 (T): C 173.366 173.366 173.967 -0.601 RESID 72 (T): CA 57.480 57.480 57.598 -0.118 RESID 72 (T): CB 69.394 69.394 70.967 -1.573 RESID 72 (T): H 7.416 7.416 8.116 -0.700 RESID 73 (P): HA 4.207 4.207 4.205 0.002 RESID 73 (P): C 178.772 178.772 177.302 1.470 RESID 73 (P): CA 65.600 65.600 64.952 0.648 RESID 73 (P): CB 32.155 32.155 31.663 0.492 RESID 74 (A): N 116.924 116.924 119.941 -3.017 RESID 74 (A): HA 4.028 4.028 4.176 -0.148 RESID 74 (A): C 181.479 181.479 179.187 2.292 RESID 74 (A): CA 54.630 54.630 53.767 0.863 RESID 74 (A): CB 18.428 18.428 18.246 0.182 RESID 74 (A): H 8.296 8.296 8.004 0.292 RESID 75 (Q): N 120.198 120.198 118.336 1.862 RESID 75 (Q): HA 3.989 3.989 4.182 -0.193 RESID 75 (Q): C 177.971 177.971 177.974 -0.003 RESID 75 (Q): CA 58.460 58.460 58.196 0.264 RESID 75 (Q): CB 28.722 28.722 29.244 -0.522 RESID 75 (Q): H 7.978 7.978 7.524 0.454 RESID 76 (L): N 116.933 116.933 114.665 2.268 RESID 76 (L): HA 4.327 4.327 4.490 -0.163 RESID 76 (L): C 174.709 174.709 176.395 -1.686 RESID 76 (L): CA 54.373 54.373 55.133 -0.760 RESID 76 (L): CB 42.176 42.176 41.748 0.428 RESID 76 (L): H 7.407 7.407 7.589 -0.182 RESID 77 (E): N 114.084 114.084 115.738 -1.654 RESID 77 (E): HA 3.802 3.802 3.939 -0.137 RESID 77 (E): C 176.036 176.036 175.199 0.837 RESID 77 (E): CA 57.246 57.246 56.806 0.440 RESID 77 (E): CB 26.480 26.480 26.968 -0.489 RESID 77 (E): H 7.692 7.692 7.677 0.015 RESID 78 (M): N 116.523 116.523 120.428 -3.905 RESID 78 (M): HA 4.210 4.210 4.391 -0.181 RESID 78 (M): C 175.182 175.182 175.905 -0.723 RESID 78 (M): CA 56.863 56.863 55.830 1.033 RESID 78 (M): CB 34.776 34.776 33.336 1.440 RESID 78 (M): H 7.794 7.794 8.376 -0.582 RESID 79 (E): N 121.947 121.947 123.716 -1.769 RESID 79 (E): HA 4.491 4.491 4.550 -0.059 RESID 79 (E): C 174.576 174.576 175.878 -1.302 RESID 79 (E): CA 53.549 53.549 55.043 -1.494 RESID 79 (E): CB 33.202 33.202 30.773 2.429 RESID 79 (E): H 9.387 9.387 8.597 0.790 RESID 80 (D): N 118.098 118.098 120.291 -2.193 RESID 80 (D): HA 4.526 4.526 4.572 -0.046 RESID 80 (D): C 177.424 177.424 176.483 0.941 RESID 80 (D): CA 56.902 56.902 54.132 2.770 RESID 80 (D): CB 41.911 41.911 41.404 0.507 RESID 80 (D): H 8.471 8.471 8.445 0.026 RESID 81 (E): N 116.425 116.425 116.148 0.277 RESID 81 (E): HA 3.713 3.713 3.807 -0.094 RESID 81 (E): C 175.549 175.549 175.428 0.121 RESID 81 (E): CA 58.291 58.291 57.776 0.515 RESID 81 (E): CB 26.258 26.258 28.633 -2.375 RESID 81 (E): H 9.510 9.510 8.833 0.677 RESID 82 (D): N 120.671 120.671 119.285 1.386 RESID 82 (D): HA 4.866 4.866 4.903 -0.037 RESID 82 (D): C 174.496 174.496 175.117 -0.621 RESID 82 (D): CA 55.881 55.881 54.296 1.585 RESID 82 (D): CB 42.038 42.038 43.099 -1.061 RESID 82 (D): H 8.025 8.025 7.751 0.274 RESID 83 (T): N 113.661 113.661 115.719 -2.058 RESID 83 (T): HA 5.183 5.183 5.453 -0.270 RESID 83 (T): C 174.030 174.030 174.201 -0.171 RESID 83 (T): CA 62.228 62.228 61.427 0.801 RESID 83 (T): CB 71.495 71.495 71.130 0.365 RESID 83 (T): H 8.430 8.430 8.374 0.056 RESID 84 (I): N 127.249 127.249 125.267 1.982 RESID 84 (I): HA 4.548 4.548 4.446 0.102 RESID 84 (I): C 173.653 173.653 174.337 -0.684 RESID 84 (I): CA 60.477 60.477 60.259 0.218 RESID 84 (I): CB 40.992 40.992 40.123 0.869 RESID 84 (I): H 9.469 9.469 9.259 0.210 RESID 85 (D): N 126.432 126.432 128.556 -2.124 RESID 85 (D): HA 5.306 5.306 5.019 0.287 RESID 85 (D): C 174.862 174.862 174.888 -0.026 RESID 85 (D): CA 54.132 54.132 53.904 0.228 RESID 85 (D): CB 44.907 44.907 42.017 2.890 RESID 85 (D): H 9.018 9.018 8.897 0.121 RESID 86 (V): N 118.699 118.699 122.240 -3.541 RESID 86 (V): HA 4.692 4.692 4.675 0.017 RESID 86 (V): C 174.851 174.851 174.172 0.679 RESID 86 (V): CA 60.109 60.109 60.476 -0.367 RESID 86 (V): CB 34.234 34.234 33.347 0.887 RESID 86 (V): H 7.797 7.797 8.306 -0.509 RESID 87 (F): N 124.649 124.649 124.910 -0.261 RESID 87 (F): HA 4.696 4.696 4.794 -0.098 RESID 87 (F): C 174.190 174.190 174.129 0.061 RESID 87 (F): CA 56.195 56.195 56.115 0.080 RESID 87 (F): CB 42.049 42.049 42.714 -0.665 RESID 87 (F): H 8.671 8.671 8.684 -0.013 RESID 88 (Q): N 121.567 121.567 119.922 1.645 RESID 88 (Q): HA 4.624 4.624 4.580 0.044 RESID 88 (Q): C 175.350 175.350 175.788 -0.438 RESID 88 (Q): CA 55.415 55.415 55.575 -0.160 RESID 88 (Q): CB 29.947 29.947 29.307 0.640 RESID 88 (Q): H 8.655 8.655 8.806 -0.151 RESID 89 (Q): N 123.164 123.164 123.746 -0.582 RESID 89 (Q): HA 4.313 4.313 4.557 -0.244 RESID 89 (Q): C 175.364 175.364 175.998 -0.634 RESID 89 (Q): CA 55.713 55.713 54.864 0.849 RESID 89 (Q): CB 29.759 29.759 30.170 -0.411 RESID 89 (Q): H 8.347 8.347 8.716 -0.369 RESID 90 (Q): N 123.131 123.131 114.246 8.885 RESID 90 (Q): HA 4.255 4.255 4.025 0.230 RESID 90 (Q): C 176.156 176.156 174.824 1.332 RESID 90 (Q): CA 56.220 56.220 57.069 -0.849 RESID 90 (Q): CB 29.587 29.587 27.134 2.453 RESID 90 (Q): H 8.705 8.705 8.900 -0.195 RESID 91 (T): N 115.767 115.767 111.268 4.499 RESID 91 (T): HA 4.355 4.355 4.067 0.288 RESID 91 (T): C 174.980 174.980 175.011 -0.031 RESID 91 (T): CA 62.013 62.013 63.268 -1.255 RESID 91 (T): CB 69.846 69.846 67.670 2.176 RESID 91 (T): H 8.359 8.359 8.042 0.317 RESID 92 (G): N 111.903 111.903 108.437 3.466 RESID 92 (G): C 173.616 173.616 173.767 -0.151 RESID 92 (G): CA 45.293 45.293 44.936 0.357 RESID 92 (G): H 8.527 8.527 8.629 -0.102 N HA C CA CB H RESID 3 (D): 1.914 -0.162 -0.591 0.535 0.601 0.135 RESID 4 (E): 2.228 -0.121 0.633 0.088 2.883 -0.404 RESID 5 (K): 6.877 -0.327 0.113 -3.416 -0.412 0.905 RESID 6 (P): ----- -0.294 0.404 1.413 -0.170 ----- RESID 7 (K): 4.055 -0.087 -0.070 0.280 0.626 0.040 RESID 8 (E): 3.450 -0.224 0.688 0.841 -0.363 0.837 RESID 9 (G): 1.583 ----- 0.280 0.376 ----- 0.056 RESID 10 (V): -0.324 0.080 0.716 0.094 -0.302 -0.031 RESID 11 (K): -3.346 0.128 0.235 -0.433 1.532 0.170 RESID 12 (T): -1.798 -0.187 -0.205 -0.173 0.145 -0.017 RESID 13 (E): 3.691 0.300 0.226 -0.407 1.751 -0.396 RESID 14 (N): 4.160 0.478 0.416 -0.700 0.383 0.065 RESID 15 (N): 1.731 -0.025 -0.223 0.701 -0.567 0.335 RESID 16 (D): 0.145 -0.046 0.797 -0.197 1.544 -0.367 RESID 17 (H): -1.885 -0.340 1.563 3.062 -0.619 0.287 RESID 18 (I): 1.498 -0.112 -1.589 0.813 0.121 -0.042 RESID 19 (N): 2.516 -0.069 -0.014 -0.160 0.003 0.467 RESID 20 (L): -0.439 0.236 0.031 -0.445 3.320 -0.418 RESID 21 (K): -4.521 -0.246 0.220 0.165 -1.151 -0.698 RESID 22 (V): -4.166 0.529 1.717 -0.050 -0.972 -0.106 RESID 23 (A): 3.028 0.080 1.205 0.604 -1.470 0.278 RESID 24 (G): 0.131 ----- 0.949 0.267 ----- -0.254 RESID 25 (Q): -3.204 0.208 -0.672 0.224 0.549 0.846 RESID 26 (D): -2.109 -0.014 -0.476 -1.011 -1.107 0.441 RESID 27 (G): 1.988 ----- -0.172 0.011 ----- -0.118 RESID 28 (S): -0.910 -0.251 1.073 -0.164 -0.244 0.045 RESID 29 (V): -3.607 -0.443 1.366 1.565 -0.213 0.272 RESID 30 (V): 0.293 -0.085 0.685 0.240 -1.728 -0.659 RESID 31 (Q): 3.926 0.617 0.562 0.664 0.121 0.406 RESID 32 (F): -3.218 -0.120 -0.644 0.676 2.227 0.027 RESID 33 (K): -2.281 0.219 0.555 -0.122 0.495 -0.274 RESID 34 (I): 3.672 -0.183 -0.796 1.142 0.088 0.325 RESID 35 (K): 3.879 -0.114 0.181 0.159 -1.205 -0.068 RESID 36 (R): -6.583 -0.499 -0.837 1.976 -0.267 -0.748 RESID 37 (H): -1.734 0.093 0.054 -0.609 -0.526 -0.559 RESID 38 (T): 2.146 0.051 -2.898 -1.049 0.976 -0.196 RESID 39 (P): ----- -0.246 0.616 0.324 -0.325 ----- RESID 40 (L): 0.534 -0.209 -1.138 0.628 1.078 0.783 RESID 41 (S): -0.284 0.037 -0.391 0.896 ----- 0.244 RESID 42 (K): -2.301 -0.073 0.133 0.896 0.244 0.135 RESID 43 (L): 5.095 -0.362 -1.446 0.797 1.543 -0.221 RESID 44 (M): -1.530 0.011 0.032 0.167 0.763 -0.148 RESID 45 (K): 0.297 -0.219 -0.371 1.090 0.675 -0.018 RESID 46 (A): -0.936 0.115 1.238 -0.064 0.464 -0.318 RESID 47 (Y): 0.834 -0.352 -0.686 0.791 -0.394 0.454 RESID 48 (C): 0.243 -0.217 0.126 1.667 -1.456 0.422 RESID 49 (E): -1.401 0.018 0.552 -0.065 0.232 0.079 RESID 50 (R): 3.707 -0.223 -0.351 0.971 -0.248 0.125 RESID 51 (Q): -4.602 -0.063 -0.462 -0.190 1.743 -0.176 RESID 52 (G): 1.136 ----- 0.861 1.218 ----- -0.328 RESID 53 (L): -1.292 0.017 -0.661 -0.220 1.667 0.438 RESID 54 (S): -2.933 0.042 0.284 -1.006 -0.126 -0.088 RESID 55 (M): 1.406 0.042 0.243 -0.299 0.549 -0.058 RESID 56 (R): -2.137 0.016 -0.522 -0.600 0.466 -0.433 RESID 57 (Q): -2.850 0.080 -1.304 -2.138 1.305 0.185 RESID 58 (I): -0.554 0.093 -1.677 -1.175 1.922 -0.931 RESID 59 (R): 1.200 -0.205 -0.645 -1.042 -1.015 -0.000 RESID 60 (F): -3.529 0.454 0.686 -1.461 1.012 -0.235 RESID 61 (R): -2.569 0.227 0.181 -0.531 1.115 0.453 RESID 62 (F): -5.073 0.360 0.783 -1.793 -1.360 -0.121 RESID 63 (D): 5.105 0.000 -0.437 -0.203 -1.006 0.606 RESID 64 (G): -0.735 ----- -0.294 0.000 ----- 0.036 RESID 65 (Q): 1.440 0.042 -0.174 0.280 0.581 0.125 RESID 66 (P): ----- -0.015 -0.223 0.070 0.252 ----- RESID 67 (I): 0.445 -0.309 0.790 1.195 -0.597 -0.662 RESID 68 (N): 7.620 -0.056 0.236 0.504 -0.164 1.214 RESID 69 (E): 2.185 -0.153 -0.489 0.986 1.244 0.265 RESID 70 (T): -9.149 -0.154 1.702 -0.014 1.352 -0.431 RESID 71 (D): 2.062 -0.066 0.528 1.998 -1.034 -0.335 RESID 72 (T): 0.505 0.213 -0.601 -0.118 -1.573 -0.700 RESID 73 (P): ----- 0.002 1.470 0.648 0.492 ----- RESID 74 (A): -3.017 -0.148 2.292 0.863 0.182 0.292 RESID 75 (Q): 1.862 -0.193 -0.003 0.264 -0.522 0.454 RESID 76 (L): 2.268 -0.163 -1.686 -0.760 0.428 -0.182 RESID 77 (E): -1.654 -0.137 0.837 0.440 -0.489 0.015 RESID 78 (M): -3.905 -0.181 -0.723 1.033 1.440 -0.582 RESID 79 (E): -1.769 -0.059 -1.302 -1.494 2.429 0.790 RESID 80 (D): -2.193 -0.046 0.941 2.770 0.507 0.026 RESID 81 (E): 0.277 -0.094 0.121 0.515 -2.375 0.677 RESID 82 (D): 1.386 -0.037 -0.621 1.585 -1.061 0.274 RESID 83 (T): -2.058 -0.270 -0.171 0.801 0.365 0.056 RESID 84 (I): 1.982 0.102 -0.684 0.218 0.869 0.210 RESID 85 (D): -2.124 0.287 -0.026 0.228 2.890 0.121 RESID 86 (V): -3.541 0.017 0.679 -0.367 0.887 -0.509 RESID 87 (F): -0.261 -0.098 0.061 0.080 -0.665 -0.013 RESID 88 (Q): 1.645 0.044 -0.438 -0.160 0.640 -0.151 RESID 89 (Q): -0.582 -0.244 -0.634 0.849 -0.411 -0.369 RESID 90 (Q): 8.885 0.230 1.332 -0.849 2.453 -0.195 RESID 91 (T): 4.499 0.288 -0.031 -1.255 2.176 0.317 RESID 92 (G): 3.466 ----- -0.151 0.357 ----- -0.102 DATA CS_STAT_INFO N RMS: 3.132 ppm Count: 87 Average Difference: -0.141 +/- 3.147 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 97 Average Difference: 0.016 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.850 ppm Count: 91 Average Difference: -0.049 +/- 0.853 ppm DATA CS_STAT_INFO CA RMS: 0.988 ppm Count: 91 Average Difference: -0.180 +/- 0.977 ppm DATA CS_STAT_INFO CB RMS: 1.180 ppm Count: 84 Average Difference: -0.303 +/- 1.148 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 87 Average Difference: -0.028 +/- 0.412 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.357 124.357 122.236 2.121 RESID 2 (A): HA 4.216 4.216 4.598 -0.382 RESID 2 (A): C 177.451 177.451 177.022 0.429 RESID 2 (A): CA 52.851 52.851 51.697 1.153 RESID 2 (A): CB 19.301 19.301 19.485 -0.184 RESID 2 (A): H 8.017 8.017 7.835 0.182 RESID 3 (D): N 119.185 119.185 118.464 0.721 RESID 3 (D): HA 4.542 4.542 4.710 -0.168 RESID 3 (D): C 176.037 176.037 176.093 -0.056 RESID 3 (D): CA 54.302 54.302 54.226 0.076 RESID 3 (D): CB 41.156 41.156 40.855 0.301 RESID 3 (D): H 8.240 8.240 8.165 0.075 RESID 4 (E): N 121.096 121.096 120.111 0.985 RESID 4 (E): HA 4.231 4.231 4.426 -0.195 RESID 4 (E): C 176.194 176.194 175.561 0.633 RESID 4 (E): CA 56.263 56.263 55.888 0.375 RESID 4 (E): CB 30.430 30.430 28.850 1.580 RESID 4 (E): H 8.208 8.208 8.195 0.013 RESID 5 (K): N 123.984 123.984 119.063 4.921 RESID 5 (K): HA 4.385 4.385 4.177 0.208 RESID 5 (K): C 174.358 174.358 174.148 0.210 RESID 5 (K): CA 54.128 54.128 56.056 -1.928 RESID 5 (K): CB 32.221 32.221 30.868 1.353 RESID 5 (K): H 8.327 8.327 7.713 0.614 RESID 6 (P): HA 4.381 4.381 4.588 -0.207 RESID 6 (P): C 176.951 176.951 176.539 0.412 RESID 6 (P): CA 63.660 63.660 62.813 0.847 RESID 6 (P): CB 32.022 32.022 32.142 -0.120 RESID 7 (K): N 122.482 122.482 124.449 -1.967 RESID 7 (K): HA 4.222 4.222 4.428 -0.206 RESID 7 (K): C 176.743 176.743 175.241 1.502 RESID 7 (K): CA 56.395 56.395 54.689 1.706 RESID 7 (K): CB 32.923 32.923 32.219 0.704 RESID 7 (K): H 8.534 8.534 8.115 0.419 RESID 8 (E): N 122.135 122.135 119.363 2.772 RESID 8 (E): HA 4.228 4.228 4.120 0.108 RESID 8 (E): C 176.850 176.850 176.359 0.491 RESID 8 (E): CA 56.473 56.473 57.105 -0.632 RESID 8 (E): CB 30.307 30.307 28.889 1.418 RESID 8 (E): H 8.496 8.496 7.974 0.522 RESID 9 (G): N 110.369 110.369 111.852 -1.483 RESID 9 (G): C 173.903 173.903 172.355 1.548 RESID 9 (G): CA 45.244 45.244 44.686 0.558 RESID 9 (G): H 8.479 8.479 8.238 0.241 RESID 10 (V): N 119.650 119.650 122.511 -2.861 RESID 10 (V): HA 4.066 4.066 4.160 -0.094 RESID 10 (V): C 176.228 176.228 175.838 0.390 RESID 10 (V): CA 62.286 62.286 61.962 0.325 RESID 10 (V): CB 32.727 32.727 31.792 0.935 RESID 10 (V): H 7.990 7.990 8.381 -0.391 RESID 11 (K): N 126.003 126.003 128.742 -2.739 RESID 11 (K): HA 4.389 4.389 4.648 -0.259 RESID 11 (K): C 176.694 176.694 175.586 1.108 RESID 11 (K): CA 56.141 56.141 54.864 1.277 RESID 11 (K): CB 32.958 32.958 34.408 -1.450 RESID 11 (K): H 8.543 8.543 8.437 0.106 RESID 12 (T): N 116.466 116.466 115.418 1.048 RESID 12 (T): HA 4.262 4.262 4.368 -0.106 RESID 12 (T): C 174.495 174.495 174.623 -0.128 RESID 12 (T): CA 61.914 61.914 62.920 -1.006 RESID 12 (T): CB 69.737 69.737 68.982 0.755 RESID 12 (T): H 8.269 8.269 8.244 0.025 RESID 13 (E): N 123.263 123.263 121.167 2.096 RESID 13 (E): HA 4.260 4.260 3.983 0.277 RESID 13 (E): C 175.984 175.984 175.040 0.944 RESID 13 (E): CA 56.475 56.475 56.734 -0.259 RESID 13 (E): CB 30.476 30.476 28.731 1.745 RESID 13 (E): H 8.520 8.520 8.889 -0.369 RESID 14 (N): N 120.049 120.049 119.211 0.838 RESID 14 (N): HA 4.922 4.922 4.756 0.166 RESID 14 (N): C 174.762 174.762 173.080 1.682 RESID 14 (N): CA 52.976 52.976 53.486 -0.509 RESID 14 (N): CB 38.747 38.747 40.229 -1.482 RESID 14 (N): H 8.544 8.544 8.435 0.109 RESID 15 (N): N 120.520 120.520 122.731 -2.211 RESID 15 (N): HA 4.638 4.638 4.862 -0.224 RESID 15 (N): C 174.866 174.866 174.301 0.565 RESID 15 (N): CA 53.310 53.310 53.419 -0.109 RESID 15 (N): CB 39.038 39.038 39.461 -0.423 RESID 15 (N): H 8.640 8.640 8.579 0.061 RESID 16 (D): N 119.777 119.777 126.502 -6.725 RESID 16 (D): HA 4.560 4.560 4.633 -0.073 RESID 16 (D): C 175.853 175.853 175.189 0.664 RESID 16 (D): CA 54.473 54.473 54.676 -0.203 RESID 16 (D): CB 40.958 40.958 39.322 1.636 RESID 16 (D): H 8.351 8.351 8.797 -0.446 RESID 17 (H): N 117.026 117.026 119.355 -2.329 RESID 17 (H): HA 4.814 4.814 5.233 -0.419 RESID 17 (H): C 174.959 174.959 173.694 1.265 RESID 17 (H): CA 57.197 57.197 54.477 2.720 RESID 17 (H): CB 32.020 32.020 32.691 -0.671 RESID 17 (H): H 8.181 8.181 8.190 -0.009 RESID 18 (I): N 117.742 117.742 115.868 1.874 RESID 18 (I): HA 4.597 4.597 4.465 0.132 RESID 18 (I): C 172.756 172.756 174.173 -1.417 RESID 18 (I): CA 59.776 59.776 59.021 0.755 RESID 18 (I): CB 42.222 42.222 41.964 0.258 RESID 18 (I): H 9.123 9.123 8.967 0.156 RESID 19 (N): N 122.452 122.452 120.726 1.726 RESID 19 (N): HA 5.438 5.438 5.337 0.101 RESID 19 (N): C 174.654 174.654 174.545 0.109 RESID 19 (N): CA 52.270 52.270 52.370 -0.100 RESID 19 (N): CB 40.286 40.286 39.992 0.294 RESID 19 (N): H 8.999 8.999 8.517 0.482 RESID 20 (L): N 123.320 123.320 123.946 -0.626 RESID 20 (L): HA 5.076 5.076 4.821 0.255 RESID 20 (L): C 175.761 175.761 175.931 -0.170 RESID 20 (L): CA 52.915 52.915 53.191 -0.277 RESID 20 (L): CB 46.773 46.773 43.149 3.624 RESID 20 (L): H 9.035 9.035 9.244 -0.209 RESID 21 (K): N 120.598 120.598 125.136 -4.538 RESID 21 (K): HA 4.879 4.879 5.026 -0.147 RESID 21 (K): C 175.198 175.198 174.951 0.247 RESID 21 (K): CA 55.039 55.039 54.989 0.051 RESID 21 (K): CB 34.531 34.531 35.541 -1.010 RESID 21 (K): H 8.638 8.638 9.195 -0.557 RESID 22 (V): N 121.555 121.555 125.750 -4.195 RESID 22 (V): HA 4.888 4.888 4.342 0.546 RESID 22 (V): C 175.437 175.437 173.723 1.714 RESID 22 (V): CA 61.217 61.217 61.227 -0.010 RESID 22 (V): CB 32.552 32.552 33.354 -0.802 RESID 22 (V): H 9.184 9.184 9.271 -0.087 RESID 23 (A): N 133.027 133.027 130.211 2.816 RESID 23 (A): HA 5.249 5.249 4.922 0.327 RESID 23 (A): C 176.917 176.917 175.715 1.202 RESID 23 (A): CA 50.781 50.781 50.080 0.701 RESID 23 (A): CB 21.085 21.085 22.081 -0.996 RESID 23 (A): H 9.295 9.295 9.000 0.295 RESID 24 (G): N 109.945 109.945 110.225 -0.280 RESID 24 (G): C 175.915 175.915 175.141 0.774 RESID 24 (G): CA 43.805 43.805 43.551 0.254 RESID 24 (G): H 8.617 8.617 8.923 -0.306 RESID 25 (Q): N 120.801 120.801 124.130 -3.329 RESID 25 (Q): HA 4.149 4.149 4.017 0.132 RESID 25 (Q): C 175.932 175.932 176.668 -0.736 RESID 25 (Q): CA 57.766 57.766 57.182 0.584 RESID 25 (Q): CB 28.730 28.730 28.151 0.579 RESID 25 (Q): H 9.023 9.023 8.347 0.676 RESID 26 (D): N 116.965 116.965 118.397 -1.432 RESID 26 (D): HA 4.492 4.492 4.604 -0.112 RESID 26 (D): C 176.827 176.827 177.093 -0.266 RESID 26 (D): CA 53.178 53.178 53.792 -0.614 RESID 26 (D): CB 40.072 40.072 40.987 -0.915 RESID 26 (D): H 8.293 8.293 8.004 0.289 RESID 27 (G): N 108.378 108.378 106.875 1.503 RESID 27 (G): C 174.270 174.270 174.563 -0.293 RESID 27 (G): CA 45.234 45.234 45.061 0.173 RESID 27 (G): H 7.894 7.894 8.014 -0.120 RESID 28 (S): N 116.942 116.942 119.148 -2.206 RESID 28 (S): HA 4.325 4.325 4.630 -0.305 RESID 28 (S): C 174.488 174.488 173.275 1.213 RESID 28 (S): CA 58.470 58.470 59.016 -0.545 RESID 28 (S): CB 63.794 63.794 63.369 0.425 RESID 28 (S): H 8.016 8.016 8.057 -0.041 RESID 29 (V): N 122.579 122.579 126.311 -3.732 RESID 29 (V): HA 4.949 4.949 5.376 -0.427 RESID 29 (V): C 175.460 175.460 175.126 0.334 RESID 29 (V): CA 61.963 61.963 60.486 1.477 RESID 29 (V): CB 35.098 35.098 34.965 0.133 RESID 29 (V): H 8.596 8.596 8.219 0.377 RESID 30 (V): N 127.346 127.346 124.761 2.585 RESID 30 (V): HA 4.338 4.338 4.407 -0.069 RESID 30 (V): C 174.278 174.278 173.778 0.500 RESID 30 (V): CA 60.940 60.940 60.493 0.447 RESID 30 (V): CB 34.937 34.937 36.342 -1.405 RESID 30 (V): H 8.616 8.616 9.311 -0.695 RESID 31 (Q): N 125.275 125.275 122.469 2.806 RESID 31 (Q): HA 5.187 5.187 4.557 0.630 RESID 31 (Q): C 174.809 174.809 173.927 0.882 RESID 31 (Q): CA 55.144 55.144 54.208 0.936 RESID 31 (Q): CB 31.136 31.136 31.238 -0.102 RESID 31 (Q): H 8.509 8.509 8.113 0.396 RESID 32 (F): N 121.076 121.076 124.524 -3.448 RESID 32 (F): HA 4.691 4.691 4.929 -0.238 RESID 32 (F): C 173.581 173.581 174.260 -0.679 RESID 32 (F): CA 57.443 57.443 56.784 0.659 RESID 32 (F): CB 44.791 44.791 43.876 0.915 RESID 32 (F): H 9.092 9.092 8.653 0.439 RESID 33 (K): N 122.799 122.799 122.947 -0.148 RESID 33 (K): HA 5.322 5.322 5.133 0.189 RESID 33 (K): C 176.085 176.085 175.652 0.433 RESID 33 (K): CA 55.498 55.498 55.669 -0.171 RESID 33 (K): CB 33.944 33.944 34.166 -0.222 RESID 33 (K): H 8.492 8.492 8.521 -0.029 RESID 34 (I): N 122.657 122.657 118.737 3.920 RESID 34 (I): HA 4.828 4.828 4.707 0.121 RESID 34 (I): C 173.499 173.499 174.398 -0.899 RESID 34 (I): CA 59.376 59.376 58.614 0.762 RESID 34 (I): CB 42.330 42.330 42.419 -0.089 RESID 34 (I): H 8.992 8.992 8.988 0.004 RESID 35 (K): N 124.059 124.059 120.433 3.626 RESID 35 (K): HA 4.445 4.445 4.434 0.011 RESID 35 (K): C 178.483 178.483 178.218 0.265 RESID 35 (K): CA 56.904 56.904 57.023 -0.119 RESID 35 (K): CB 32.287 32.287 33.127 -0.840 RESID 35 (K): H 8.300 8.300 8.561 -0.261 RESID 36 (R): N 117.933 117.933 124.209 -6.276 RESID 36 (R): HA 3.578 3.578 4.053 -0.475 RESID 36 (R): C 175.738 175.738 176.615 -0.877 RESID 36 (R): CA 59.837 59.837 58.740 1.097 RESID 36 (R): CB 29.821 29.821 30.330 -0.509 RESID 36 (R): H 8.100 8.100 8.851 -0.751 RESID 37 (H): N 111.539 111.539 113.182 -1.643 RESID 37 (H): HA 4.770 4.770 4.722 0.048 RESID 37 (H): C 174.708 174.708 174.455 0.253 RESID 37 (H): CA 55.295 55.295 55.442 -0.147 RESID 37 (H): CB 29.599 29.599 30.132 -0.533 RESID 37 (H): H 7.851 7.851 8.287 -0.436 RESID 38 (T): N 121.519 121.519 119.233 2.286 RESID 38 (T): HA 4.535 4.535 4.576 -0.041 RESID 38 (T): C 169.861 169.861 172.827 -2.966 RESID 38 (T): CA 60.631 60.631 61.292 -0.661 RESID 38 (T): CB 70.619 70.619 69.594 1.025 RESID 38 (T): H 7.418 7.418 7.729 -0.311 RESID 39 (P): HA 4.233 4.233 4.552 -0.319 RESID 39 (P): C 178.342 178.342 177.892 0.450 RESID 39 (P): CA 62.694 62.694 62.548 0.145 RESID 39 (P): CB 32.187 32.187 32.466 -0.279 RESID 40 (L): N 122.652 122.652 122.838 -0.186 RESID 40 (L): HA 3.763 3.763 3.967 -0.204 RESID 40 (L): C 177.273 177.273 178.479 -1.206 RESID 40 (L): CA 57.410 57.410 56.783 0.627 RESID 40 (L): CB 41.635 41.635 40.625 1.010 RESID 40 (L): H 9.039 9.039 8.421 0.618 RESID 41 (S): N 115.534 115.534 115.750 -0.216 RESID 41 (S): HA 3.911 3.911 3.881 0.030 RESID 41 (S): C 175.944 175.944 176.387 -0.443 RESID 41 (S): CA 62.095 62.095 61.136 0.959 RESID 41 (S): H 8.352 8.352 7.863 0.489 RESID 42 (K): N 119.411 119.411 121.568 -2.157 RESID 42 (K): HA 3.944 3.944 4.007 -0.063 RESID 42 (K): C 179.055 179.055 178.938 0.117 RESID 42 (K): CA 59.789 59.789 58.606 1.183 RESID 42 (K): CB 32.204 32.204 31.879 0.325 RESID 42 (K): H 7.710 7.710 7.455 0.255 RESID 43 (L): N 122.133 122.133 117.170 4.963 RESID 43 (L): HA 3.560 3.560 3.877 -0.317 RESID 43 (L): C 177.280 177.280 178.629 -1.349 RESID 43 (L): CA 58.004 58.004 57.050 0.954 RESID 43 (L): CB 42.088 42.088 40.590 1.498 RESID 43 (L): H 6.991 6.991 7.413 -0.422 RESID 44 (M): N 119.066 119.066 119.908 -0.842 RESID 44 (M): HA 3.243 3.243 3.489 -0.246 RESID 44 (M): C 177.827 177.827 178.599 -0.772 RESID 44 (M): CA 59.623 59.623 59.612 0.011 RESID 44 (M): CB 32.771 32.771 31.707 1.064 RESID 44 (M): H 8.264 8.264 8.326 -0.062 RESID 45 (K): N 118.638 118.638 118.206 0.432 RESID 45 (K): HA 3.972 3.972 4.181 -0.209 RESID 45 (K): C 178.769 178.769 179.464 -0.695 RESID 45 (K): CA 59.871 59.871 59.151 0.720 RESID 45 (K): CB 32.637 32.637 32.286 0.351 RESID 45 (K): H 8.276 8.276 8.051 0.225 RESID 46 (A): N 121.840 121.840 123.948 -2.108 RESID 46 (A): HA 4.233 4.233 4.074 0.159 RESID 46 (A): C 180.750 180.750 178.872 1.878 RESID 46 (A): CA 55.038 55.038 55.134 -0.096 RESID 46 (A): CB 18.475 18.475 18.182 0.293 RESID 46 (A): H 7.542 7.542 7.800 -0.258 RESID 47 (Y): N 120.288 120.288 120.145 0.143 RESID 47 (Y): HA 4.069 4.069 4.423 -0.354 RESID 47 (Y): C 176.899 176.899 177.383 -0.484 RESID 47 (Y): CA 62.994 62.994 61.901 1.093 RESID 47 (Y): CB 38.197 38.197 38.834 -0.637 RESID 47 (Y): H 8.847 8.847 8.363 0.484 RESID 48 (C): N 117.129 117.129 116.811 0.318 RESID 48 (C): HA 3.754 3.754 4.004 -0.250 RESID 48 (C): C 177.235 177.235 177.315 -0.080 RESID 48 (C): CA 65.706 65.706 61.351 4.355 RESID 48 (C): CB 26.125 26.125 26.722 -0.597 RESID 48 (C): H 8.366 8.366 8.323 0.043 RESID 49 (E): N 118.750 118.750 121.702 -2.952 RESID 49 (E): HA 4.050 4.050 4.057 -0.007 RESID 49 (E): C 179.244 179.244 178.734 0.510 RESID 49 (E): CA 59.146 59.146 59.182 -0.036 RESID 49 (E): CB 29.547 29.547 29.616 -0.069 RESID 49 (E): H 8.287 8.287 8.284 0.003 RESID 50 (R): N 119.692 119.692 116.778 2.914 RESID 50 (R): HA 4.045 4.045 4.238 -0.193 RESID 50 (R): C 178.053 178.053 178.252 -0.199 RESID 50 (R): CA 58.720 58.720 58.046 0.674 RESID 50 (R): CB 30.096 30.096 30.354 -0.258 RESID 50 (R): H 8.022 8.022 7.938 0.084 RESID 51 (Q): N 112.560 112.560 116.701 -4.141 RESID 51 (Q): HA 4.251 4.251 4.329 -0.078 RESID 51 (Q): C 176.189 176.189 176.435 -0.246 RESID 51 (Q): CA 54.707 54.707 54.668 0.039 RESID 51 (Q): CB 30.485 30.485 28.577 1.908 RESID 51 (Q): H 7.757 7.757 7.902 -0.145 RESID 52 (G): N 109.931 109.931 108.015 1.916 RESID 52 (G): C 174.534 174.534 174.075 0.459 RESID 52 (G): CA 46.763 46.763 45.572 1.191 RESID 52 (G): H 7.717 7.717 7.699 0.018 RESID 53 (L): N 119.090 119.090 120.284 -1.194 RESID 53 (L): HA 4.665 4.665 4.657 0.008 RESID 53 (L): C 175.849 175.849 175.939 -0.090 RESID 53 (L): CA 52.898 52.898 53.163 -0.265 RESID 53 (L): CB 45.944 45.944 45.024 0.920 RESID 53 (L): H 8.072 8.072 8.212 -0.140 RESID 54 (S): N 114.717 114.717 117.312 -2.595 RESID 54 (S): HA 4.729 4.729 4.661 0.068 RESID 54 (S): C 175.812 175.812 174.996 0.816 RESID 54 (S): CA 56.303 56.303 57.129 -0.826 RESID 54 (S): CB 64.421 64.421 64.362 0.059 RESID 54 (S): H 8.528 8.528 8.571 -0.043 RESID 55 (M): N 126.367 126.367 123.538 2.829 RESID 55 (M): HA 4.308 4.308 4.231 0.077 RESID 55 (M): C 177.479 177.479 176.879 0.600 RESID 55 (M): CA 57.852 57.852 57.426 0.426 RESID 55 (M): CB 32.631 32.631 32.084 0.547 RESID 55 (M): H 9.001 9.001 9.019 -0.018 RESID 56 (R): N 114.267 114.267 115.157 -0.890 RESID 56 (R): HA 4.269 4.269 4.258 0.011 RESID 56 (R): C 177.454 177.454 178.007 -0.553 RESID 56 (R): CA 57.480 57.480 57.501 -0.021 RESID 56 (R): CB 30.111 30.111 29.863 0.248 RESID 56 (R): H 8.044 8.044 8.211 -0.167 RESID 57 (Q): N 115.692 115.692 116.432 -0.740 RESID 57 (Q): HA 4.440 4.440 4.340 0.100 RESID 57 (Q): C 175.187 175.187 176.034 -0.847 RESID 57 (Q): CA 55.887 55.887 57.001 -1.114 RESID 57 (Q): CB 31.048 31.048 29.798 1.250 RESID 57 (Q): H 7.825 7.825 7.690 0.135 RESID 58 (I): N 115.269 115.269 114.144 1.125 RESID 58 (I): HA 4.967 4.967 5.054 -0.087 RESID 58 (I): C 174.254 174.254 174.558 -0.304 RESID 58 (I): CA 58.963 58.963 58.910 0.053 RESID 58 (I): CB 41.220 41.220 41.143 0.077 RESID 58 (I): H 7.330 7.330 7.805 -0.475 RESID 59 (R): N 121.193 121.193 119.073 2.120 RESID 59 (R): HA 4.615 4.615 4.891 -0.276 RESID 59 (R): C 173.710 173.710 174.391 -0.681 RESID 59 (R): CA 53.767 53.767 54.492 -0.725 RESID 59 (R): CB 33.272 33.272 34.327 -1.055 RESID 59 (R): H 8.481 8.481 8.614 -0.133 RESID 60 (F): N 120.143 120.143 123.464 -3.321 RESID 60 (F): HA 5.312 5.312 4.925 0.387 RESID 60 (F): C 176.008 176.008 175.316 0.692 RESID 60 (F): CA 56.197 56.197 57.437 -1.240 RESID 60 (F): CB 41.686 41.686 41.084 0.602 RESID 60 (F): H 9.077 9.077 9.385 -0.308 RESID 61 (R): N 121.905 121.905 123.754 -1.849 RESID 61 (R): HA 5.215 5.215 4.977 0.238 RESID 61 (R): C 173.746 173.746 173.597 0.149 RESID 61 (R): CA 54.878 54.878 55.526 -0.648 RESID 61 (R): CB 35.959 35.959 34.887 1.072 RESID 61 (R): H 9.557 9.557 9.145 0.412 RESID 62 (F): N 120.262 120.262 125.494 -5.232 RESID 62 (F): HA 5.322 5.322 4.928 0.394 RESID 62 (F): C 175.229 175.229 174.108 1.121 RESID 62 (F): CA 55.932 55.932 57.881 -1.949 RESID 62 (F): CB 41.890 41.890 43.134 -1.244 RESID 62 (F): H 8.993 8.993 9.132 -0.139 RESID 63 (D): N 132.180 132.180 126.567 5.613 RESID 63 (D): HA 4.010 4.010 4.069 -0.059 RESID 63 (D): C 175.892 175.892 176.370 -0.478 RESID 63 (D): CA 54.508 54.508 54.630 -0.122 RESID 63 (D): CB 39.233 39.233 40.142 -0.908 RESID 63 (D): H 9.496 9.496 8.930 0.566 RESID 64 (G): N 102.559 102.559 103.566 -1.007 RESID 64 (G): C 173.980 173.980 174.596 -0.616 RESID 64 (G): CA 45.237 45.237 45.263 -0.026 RESID 64 (G): H 8.722 8.722 8.736 -0.014 RESID 65 (Q): N 120.799 120.799 121.477 -0.678 RESID 65 (Q): HA 4.904 4.904 4.796 0.108 RESID 65 (Q): C 173.282 173.282 173.749 -0.467 RESID 65 (Q): CA 52.237 52.237 52.275 -0.038 RESID 65 (Q): CB 30.021 30.021 28.751 1.270 RESID 65 (Q): H 7.878 7.878 7.618 0.260 RESID 66 (P): HA 4.691 4.691 4.727 -0.036 RESID 66 (P): C 176.295 176.295 176.427 -0.132 RESID 66 (P): CA 63.299 63.299 63.012 0.287 RESID 66 (P): CB 32.410 32.410 32.316 0.095 RESID 67 (I): N 119.571 119.571 117.813 1.758 RESID 67 (I): HA 4.399 4.399 4.739 -0.340 RESID 67 (I): C 175.006 175.006 174.133 0.873 RESID 67 (I): CA 60.322 60.322 59.018 1.304 RESID 67 (I): CB 40.314 40.314 41.271 -0.957 RESID 67 (I): H 7.914 7.914 8.650 -0.736 RESID 68 (N): N 123.953 123.953 118.527 5.426 RESID 68 (N): HA 4.976 4.976 4.987 -0.011 RESID 68 (N): C 175.971 175.971 176.089 -0.118 RESID 68 (N): CA 51.994 51.994 51.278 0.716 RESID 68 (N): CB 41.074 41.074 41.447 -0.372 RESID 68 (N): H 9.208 9.208 7.989 1.219 RESID 69 (E): N 120.143 120.143 118.719 1.424 RESID 69 (E): HA 3.741 3.741 3.872 -0.131 RESID 69 (E): C 175.838 175.838 176.720 -0.882 RESID 69 (E): CA 59.799 59.799 58.777 1.022 RESID 69 (E): CB 30.629 30.629 28.990 1.639 RESID 69 (E): H 9.077 9.077 8.798 0.279 RESID 70 (T): N 102.126 102.126 111.089 -8.963 RESID 70 (T): HA 4.158 4.158 4.321 -0.163 RESID 70 (T): C 175.613 175.613 174.025 1.588 RESID 70 (T): CA 61.574 61.574 61.600 -0.026 RESID 70 (T): CB 69.309 69.309 68.094 1.215 RESID 70 (T): H 7.237 7.237 7.778 -0.541 RESID 71 (D): N 123.257 123.257 121.432 1.825 RESID 71 (D): HA 4.723 4.723 4.729 -0.006 RESID 71 (D): C 175.050 175.050 174.811 0.239 RESID 71 (D): CA 55.242 55.242 53.134 2.108 RESID 71 (D): CB 42.034 42.034 42.710 -0.676 RESID 71 (D): H 7.545 7.545 7.918 -0.373 RESID 72 (T): N 108.703 108.703 109.446 -0.743 RESID 72 (T): HA 5.040 5.040 4.736 0.304 RESID 72 (T): C 173.366 173.366 174.220 -0.854 RESID 72 (T): CA 57.480 57.480 58.300 -0.820 RESID 72 (T): CB 69.394 69.394 70.681 -1.287 RESID 72 (T): H 7.416 7.416 8.108 -0.692 RESID 73 (P): HA 4.207 4.207 4.130 0.077 RESID 73 (P): C 178.772 178.772 177.432 1.340 RESID 73 (P): CA 65.600 65.600 65.000 0.600 RESID 73 (P): CB 32.155 32.155 31.546 0.609 RESID 74 (A): N 116.924 116.924 119.480 -2.556 RESID 74 (A): HA 4.028 4.028 4.111 -0.083 RESID 74 (A): C 181.479 181.479 179.146 2.333 RESID 74 (A): CA 54.630 54.630 53.804 0.826 RESID 74 (A): CB 18.428 18.428 18.141 0.287 RESID 74 (A): H 8.296 8.296 7.639 0.657 RESID 75 (Q): N 120.198 120.198 118.413 1.785 RESID 75 (Q): HA 3.989 3.989 4.103 -0.114 RESID 75 (Q): C 177.971 177.971 177.995 -0.024 RESID 75 (Q): CA 58.460 58.460 58.086 0.374 RESID 75 (Q): CB 28.722 28.722 29.188 -0.466 RESID 75 (Q): H 7.978 7.978 7.573 0.405 RESID 76 (L): N 116.933 116.933 113.738 3.195 RESID 76 (L): HA 4.327 4.327 4.496 -0.169 RESID 76 (L): C 174.709 174.709 176.214 -1.505 RESID 76 (L): CA 54.373 54.373 54.962 -0.589 RESID 76 (L): CB 42.176 42.176 42.365 -0.189 RESID 76 (L): H 7.407 7.407 7.477 -0.070 RESID 77 (E): N 114.084 114.084 116.434 -2.350 RESID 77 (E): HA 3.802 3.802 3.938 -0.136 RESID 77 (E): C 176.036 176.036 175.159 0.877 RESID 77 (E): CA 57.246 57.246 56.882 0.364 RESID 77 (E): CB 26.480 26.480 27.103 -0.623 RESID 77 (E): H 7.692 7.692 7.643 0.049 RESID 78 (M): N 116.523 116.523 120.236 -3.713 RESID 78 (M): HA 4.210 4.210 4.294 -0.084 RESID 78 (M): C 175.182 175.182 175.714 -0.532 RESID 78 (M): CA 56.863 56.863 55.870 0.993 RESID 78 (M): CB 34.776 34.776 33.097 1.679 RESID 78 (M): H 7.794 7.794 8.438 -0.644 RESID 79 (E): N 121.947 121.947 123.878 -1.931 RESID 79 (E): HA 4.491 4.491 4.472 0.019 RESID 79 (E): C 174.576 174.576 176.179 -1.603 RESID 79 (E): CA 53.549 53.549 54.893 -1.344 RESID 79 (E): CB 33.202 33.202 30.745 2.457 RESID 79 (E): H 9.387 9.387 8.713 0.674 RESID 80 (D): N 118.098 118.098 120.576 -2.478 RESID 80 (D): HA 4.526 4.526 4.563 -0.037 RESID 80 (D): C 177.424 177.424 176.417 1.007 RESID 80 (D): CA 56.902 56.902 54.412 2.490 RESID 80 (D): CB 41.911 41.911 41.024 0.887 RESID 80 (D): H 8.471 8.471 8.409 0.062 RESID 81 (E): N 116.425 116.425 114.632 1.793 RESID 81 (E): HA 3.713 3.713 3.818 -0.105 RESID 81 (E): C 175.549 175.549 175.140 0.409 RESID 81 (E): CA 58.291 58.291 58.224 0.068 RESID 81 (E): CB 26.258 26.258 28.511 -2.253 RESID 81 (E): H 9.510 9.510 8.771 0.739 RESID 82 (D): N 120.671 120.671 119.178 1.493 RESID 82 (D): HA 4.866 4.866 4.918 -0.052 RESID 82 (D): C 174.496 174.496 175.187 -0.691 RESID 82 (D): CA 55.881 55.881 54.183 1.698 RESID 82 (D): CB 42.038 42.038 43.165 -1.127 RESID 82 (D): H 8.025 8.025 7.706 0.319 RESID 83 (T): N 113.661 113.661 115.414 -1.753 RESID 83 (T): HA 5.183 5.183 5.374 -0.191 RESID 83 (T): C 174.030 174.030 174.133 -0.103 RESID 83 (T): CA 62.228 62.228 61.430 0.798 RESID 83 (T): CB 71.495 71.495 71.148 0.347 RESID 83 (T): H 8.430 8.430 8.330 0.100 RESID 84 (I): N 127.249 127.249 125.249 2.000 RESID 84 (I): HA 4.548 4.548 4.439 0.109 RESID 84 (I): C 173.653 173.653 174.259 -0.606 RESID 84 (I): CA 60.477 60.477 60.270 0.207 RESID 84 (I): CB 40.992 40.992 40.258 0.734 RESID 84 (I): H 9.469 9.469 9.293 0.176 RESID 85 (D): N 126.432 126.432 128.248 -1.816 RESID 85 (D): HA 5.306 5.306 5.115 0.191 RESID 85 (D): C 174.862 174.862 174.975 -0.113 RESID 85 (D): CA 54.132 54.132 53.748 0.383 RESID 85 (D): CB 44.907 44.907 42.365 2.542 RESID 85 (D): H 9.018 9.018 8.962 0.056 RESID 86 (V): N 118.699 118.699 122.273 -3.574 RESID 86 (V): HA 4.692 4.692 4.657 0.035 RESID 86 (V): C 174.851 174.851 174.310 0.541 RESID 86 (V): CA 60.109 60.109 60.674 -0.565 RESID 86 (V): CB 34.234 34.234 33.190 1.044 RESID 86 (V): H 7.797 7.797 8.524 -0.727 RESID 87 (F): N 124.649 124.649 125.103 -0.454 RESID 87 (F): HA 4.696 4.696 4.806 -0.110 RESID 87 (F): C 174.190 174.190 174.107 0.083 RESID 87 (F): CA 56.195 56.195 56.154 0.041 RESID 87 (F): CB 42.049 42.049 42.809 -0.760 RESID 87 (F): H 8.671 8.671 8.903 -0.232 RESID 88 (Q): N 121.567 121.567 119.267 2.300 RESID 88 (Q): HA 4.624 4.624 4.830 -0.206 RESID 88 (Q): C 175.350 175.350 176.635 -1.285 RESID 88 (Q): CA 55.415 55.415 55.407 0.008 RESID 88 (Q): CB 29.947 29.947 29.250 0.697 RESID 88 (Q): H 8.655 8.655 8.790 -0.135 RESID 89 (Q): N 123.164 123.164 125.567 -2.403 RESID 89 (Q): HA 4.313 4.313 4.558 -0.245 RESID 89 (Q): C 175.364 175.364 175.296 0.068 RESID 89 (Q): CA 55.713 55.713 54.841 0.872 RESID 89 (Q): CB 29.759 29.759 27.835 1.924 RESID 89 (Q): H 8.347 8.347 8.712 -0.365 RESID 90 (Q): N 123.131 123.131 121.483 1.648 RESID 90 (Q): HA 4.255 4.255 4.513 -0.258 RESID 90 (Q): C 176.156 176.156 175.258 0.898 RESID 90 (Q): CA 56.220 56.220 54.274 1.946 RESID 90 (Q): CB 29.587 29.587 27.617 1.970 RESID 90 (Q): H 8.705 8.705 7.910 0.795 RESID 91 (T): N 115.767 115.767 119.799 -4.032 RESID 91 (T): HA 4.355 4.355 4.386 -0.031 RESID 91 (T): C 174.980 174.980 175.239 -0.259 RESID 91 (T): CA 62.013 62.013 62.374 -0.361 RESID 91 (T): CB 69.846 69.846 68.243 1.603 RESID 91 (T): H 8.359 8.359 7.870 0.489 RESID 92 (G): N 111.903 111.903 116.419 -4.516 RESID 92 (G): C 173.616 173.616 174.122 -0.506 RESID 92 (G): CA 45.293 45.293 45.450 -0.157 RESID 92 (G): H 8.527 8.527 8.607 -0.080 N HA C CA CB H RESID 3 (D): 0.721 -0.168 -0.056 0.076 0.301 0.075 RESID 4 (E): 0.985 -0.195 0.633 0.375 1.580 0.013 RESID 5 (K): 4.921 0.208 0.210 -1.928 1.353 0.614 RESID 6 (P): ----- -0.207 0.412 0.847 -0.120 ----- RESID 7 (K): -1.967 -0.206 1.502 1.706 0.704 0.419 RESID 8 (E): 2.772 0.108 0.491 -0.632 1.418 0.522 RESID 9 (G): -1.483 ----- 1.548 0.558 ----- 0.241 RESID 10 (V): -2.861 -0.094 0.390 0.325 0.935 -0.391 RESID 11 (K): -2.739 -0.259 1.108 1.277 -1.450 0.106 RESID 12 (T): 1.048 -0.106 -0.128 -1.006 0.755 0.025 RESID 13 (E): 2.096 0.277 0.944 -0.259 1.745 -0.369 RESID 14 (N): 0.838 0.166 1.682 -0.509 -1.482 0.109 RESID 15 (N): -2.211 -0.224 0.565 -0.109 -0.423 0.061 RESID 16 (D): -6.725 -0.073 0.664 -0.203 1.636 -0.446 RESID 17 (H): -2.329 -0.419 1.265 2.720 -0.671 -0.009 RESID 18 (I): 1.874 0.132 -1.417 0.755 0.258 0.156 RESID 19 (N): 1.726 0.101 0.109 -0.100 0.294 0.482 RESID 20 (L): -0.626 0.255 -0.170 -0.277 3.624 -0.209 RESID 21 (K): -4.538 -0.147 0.247 0.051 -1.010 -0.557 RESID 22 (V): -4.195 0.546 1.714 -0.010 -0.802 -0.087 RESID 23 (A): 2.816 0.327 1.202 0.701 -0.996 0.295 RESID 24 (G): -0.280 ----- 0.774 0.254 ----- -0.306 RESID 25 (Q): -3.329 0.132 -0.736 0.584 0.579 0.676 RESID 26 (D): -1.432 -0.112 -0.266 -0.614 -0.915 0.289 RESID 27 (G): 1.503 ----- -0.293 0.173 ----- -0.120 RESID 28 (S): -2.206 -0.305 1.213 -0.545 0.425 -0.041 RESID 29 (V): -3.732 -0.427 0.334 1.477 0.133 0.377 RESID 30 (V): 2.585 -0.069 0.500 0.447 -1.405 -0.695 RESID 31 (Q): 2.806 0.630 0.882 0.936 -0.102 0.396 RESID 32 (F): -3.448 -0.238 -0.679 0.659 0.915 0.439 RESID 33 (K): -0.148 0.189 0.433 -0.171 -0.222 -0.029 RESID 34 (I): 3.920 0.121 -0.899 0.762 -0.089 0.004 RESID 35 (K): 3.626 0.011 0.265 -0.119 -0.840 -0.261 RESID 36 (R): -6.276 -0.475 -0.877 1.097 -0.509 -0.751 RESID 37 (H): -1.643 0.048 0.253 -0.147 -0.533 -0.436 RESID 38 (T): 2.286 -0.041 -2.966 -0.661 1.025 -0.311 RESID 39 (P): ----- -0.319 0.450 0.145 -0.279 ----- RESID 40 (L): -0.186 -0.204 -1.206 0.627 1.010 0.618 RESID 41 (S): -0.216 0.030 -0.443 0.959 ----- 0.489 RESID 42 (K): -2.157 -0.063 0.117 1.183 0.325 0.255 RESID 43 (L): 4.963 -0.317 -1.349 0.954 1.498 -0.422 RESID 44 (M): -0.842 -0.246 -0.772 0.011 1.064 -0.062 RESID 45 (K): 0.432 -0.209 -0.695 0.720 0.351 0.225 RESID 46 (A): -2.108 0.159 1.878 -0.096 0.293 -0.258 RESID 47 (Y): 0.143 -0.354 -0.484 1.093 -0.637 0.484 RESID 48 (C): 0.318 -0.250 -0.080 4.355 -0.597 0.043 RESID 49 (E): -2.952 -0.007 0.510 -0.036 -0.069 0.003 RESID 50 (R): 2.914 -0.193 -0.199 0.674 -0.258 0.084 RESID 51 (Q): -4.141 -0.078 -0.246 0.039 1.908 -0.145 RESID 52 (G): 1.916 ----- 0.459 1.191 ----- 0.018 RESID 53 (L): -1.194 0.008 -0.090 -0.265 0.920 -0.140 RESID 54 (S): -2.595 0.068 0.816 -0.826 0.059 -0.043 RESID 55 (M): 2.829 0.077 0.600 0.426 0.547 -0.018 RESID 56 (R): -0.890 0.011 -0.553 -0.021 0.248 -0.167 RESID 57 (Q): -0.740 0.100 -0.847 -1.114 1.250 0.135 RESID 58 (I): 1.125 -0.087 -0.304 0.053 0.077 -0.475 RESID 59 (R): 2.120 -0.276 -0.681 -0.725 -1.055 -0.133 RESID 60 (F): -3.321 0.387 0.692 -1.240 0.602 -0.308 RESID 61 (R): -1.849 0.238 0.149 -0.648 1.072 0.412 RESID 62 (F): -5.232 0.394 1.121 -1.949 -1.244 -0.139 RESID 63 (D): 5.613 -0.059 -0.478 -0.122 -0.908 0.566 RESID 64 (G): -1.007 ----- -0.616 -0.026 ----- -0.014 RESID 65 (Q): -0.678 0.108 -0.467 -0.038 1.270 0.260 RESID 66 (P): ----- -0.036 -0.132 0.287 0.095 ----- RESID 67 (I): 1.758 -0.340 0.873 1.304 -0.957 -0.736 RESID 68 (N): 5.426 -0.011 -0.118 0.716 -0.372 1.219 RESID 69 (E): 1.424 -0.131 -0.882 1.022 1.639 0.279 RESID 70 (T): -8.963 -0.163 1.588 -0.026 1.215 -0.541 RESID 71 (D): 1.825 -0.006 0.239 2.108 -0.676 -0.373 RESID 72 (T): -0.743 0.304 -0.854 -0.820 -1.287 -0.692 RESID 73 (P): ----- 0.077 1.340 0.600 0.609 ----- RESID 74 (A): -2.556 -0.083 2.333 0.826 0.287 0.657 RESID 75 (Q): 1.785 -0.114 -0.024 0.374 -0.466 0.405 RESID 76 (L): 3.195 -0.169 -1.505 -0.589 -0.189 -0.070 RESID 77 (E): -2.350 -0.136 0.877 0.364 -0.623 0.049 RESID 78 (M): -3.713 -0.084 -0.532 0.993 1.679 -0.644 RESID 79 (E): -1.931 0.019 -1.603 -1.344 2.457 0.674 RESID 80 (D): -2.478 -0.037 1.007 2.490 0.887 0.062 RESID 81 (E): 1.793 -0.105 0.409 0.068 -2.253 0.739 RESID 82 (D): 1.493 -0.052 -0.691 1.698 -1.127 0.319 RESID 83 (T): -1.753 -0.191 -0.103 0.798 0.347 0.100 RESID 84 (I): 2.000 0.109 -0.606 0.207 0.734 0.176 RESID 85 (D): -1.816 0.191 -0.113 0.383 2.542 0.056 RESID 86 (V): -3.574 0.035 0.541 -0.565 1.044 -0.727 RESID 87 (F): -0.454 -0.110 0.083 0.041 -0.760 -0.232 RESID 88 (Q): 2.300 -0.206 -1.285 0.008 0.697 -0.135 RESID 89 (Q): -2.403 -0.245 0.068 0.872 1.924 -0.365 RESID 90 (Q): 1.648 -0.258 0.898 1.946 1.970 0.795 RESID 91 (T): -4.032 -0.031 -0.259 -0.361 1.603 0.489 RESID 92 (G): -4.516 ----- -0.506 -0.157 ----- -0.080 DATA CS_STAT_INFO N RMS: 2.895 ppm Count: 87 Average Difference: 0.436 +/- 2.878 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 97 Average Difference: 0.014 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.891 ppm Count: 91 Average Difference: -0.106 +/- 0.889 ppm DATA CS_STAT_INFO CA RMS: 0.999 ppm Count: 91 Average Difference: -0.310 +/- 0.955 ppm DATA CS_STAT_INFO CB RMS: 1.113 ppm Count: 84 Average Difference: -0.290 +/- 1.081 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 87 Average Difference: -0.036 +/- 0.398 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.357 124.357 122.627 1.730 RESID 2 (A): HA 4.216 4.216 4.484 -0.268 RESID 2 (A): C 177.451 177.451 177.268 0.183 RESID 2 (A): CA 52.851 52.851 52.569 0.282 RESID 2 (A): CB 19.301 19.301 19.499 -0.198 RESID 2 (A): H 8.017 8.017 7.779 0.238 RESID 3 (D): N 119.185 119.185 118.400 0.785 RESID 3 (D): HA 4.542 4.542 4.547 -0.005 RESID 3 (D): C 176.037 176.037 176.508 -0.471 RESID 3 (D): CA 54.302 54.302 54.730 -0.428 RESID 3 (D): CB 41.156 41.156 41.090 0.066 RESID 3 (D): H 8.240 8.240 8.169 0.071 RESID 4 (E): N 121.096 121.096 118.107 2.989 RESID 4 (E): HA 4.231 4.231 4.282 -0.051 RESID 4 (E): C 176.194 176.194 177.252 -1.058 RESID 4 (E): CA 56.263 56.263 56.809 -0.546 RESID 4 (E): CB 30.430 30.430 29.499 0.931 RESID 4 (E): H 8.208 8.208 8.314 -0.106 RESID 5 (K): N 123.984 123.984 119.749 4.235 RESID 5 (K): HA 4.385 4.385 4.386 -0.001 RESID 5 (K): C 174.358 174.358 175.278 -0.920 RESID 5 (K): CA 54.128 54.128 57.293 -3.165 RESID 5 (K): CB 32.221 32.221 31.615 0.606 RESID 5 (K): H 8.327 8.327 7.778 0.549 RESID 6 (P): HA 4.381 4.381 4.507 -0.126 RESID 6 (P): C 176.951 176.951 175.484 1.467 RESID 6 (P): CA 63.660 63.660 62.784 0.876 RESID 6 (P): CB 32.022 32.022 32.221 -0.200 RESID 7 (K): N 122.482 122.482 118.139 4.343 RESID 7 (K): HA 4.222 4.222 4.386 -0.164 RESID 7 (K): C 176.743 176.743 176.742 0.001 RESID 7 (K): CA 56.395 56.395 56.062 0.333 RESID 7 (K): CB 32.923 32.923 31.944 0.979 RESID 7 (K): H 8.534 8.534 8.235 0.299 RESID 8 (E): N 122.135 122.135 121.058 1.077 RESID 8 (E): HA 4.228 4.228 4.279 -0.051 RESID 8 (E): C 176.850 176.850 176.451 0.399 RESID 8 (E): CA 56.473 56.473 56.271 0.202 RESID 8 (E): CB 30.307 30.307 30.300 0.007 RESID 8 (E): H 8.496 8.496 7.939 0.557 RESID 9 (G): N 110.369 110.369 108.771 1.598 RESID 9 (G): C 173.903 173.903 174.061 -0.158 RESID 9 (G): CA 45.244 45.244 44.956 0.288 RESID 9 (G): H 8.479 8.479 8.281 0.198 RESID 10 (V): N 119.650 119.650 122.677 -3.027 RESID 10 (V): HA 4.066 4.066 4.259 -0.193 RESID 10 (V): C 176.228 176.228 175.284 0.944 RESID 10 (V): CA 62.286 62.286 62.323 -0.037 RESID 10 (V): CB 32.727 32.727 32.250 0.477 RESID 10 (V): H 7.990 7.990 7.889 0.101 RESID 11 (K): N 126.003 126.003 128.431 -2.428 RESID 11 (K): HA 4.389 4.389 4.565 -0.176 RESID 11 (K): C 176.694 176.694 175.065 1.629 RESID 11 (K): CA 56.141 56.141 55.069 1.072 RESID 11 (K): CB 32.958 32.958 33.556 -0.598 RESID 11 (K): H 8.543 8.543 8.094 0.449 RESID 12 (T): N 116.466 116.466 114.439 2.027 RESID 12 (T): HA 4.262 4.262 4.509 -0.247 RESID 12 (T): C 174.495 174.495 174.918 -0.423 RESID 12 (T): CA 61.914 61.914 62.657 -0.744 RESID 12 (T): CB 69.737 69.737 69.096 0.641 RESID 12 (T): H 8.269 8.269 8.550 -0.281 RESID 13 (E): N 123.263 123.263 123.333 -0.070 RESID 13 (E): HA 4.260 4.260 4.121 0.139 RESID 13 (E): C 175.984 175.984 176.100 -0.116 RESID 13 (E): CA 56.475 56.475 57.718 -1.242 RESID 13 (E): CB 30.476 30.476 29.463 1.013 RESID 13 (E): H 8.520 8.520 8.539 -0.019 RESID 14 (N): N 120.049 120.049 118.127 1.922 RESID 14 (N): HA 4.922 4.922 4.717 0.205 RESID 14 (N): C 174.762 174.762 173.557 1.205 RESID 14 (N): CA 52.976 52.976 53.261 -0.285 RESID 14 (N): CB 38.747 38.747 39.971 -1.224 RESID 14 (N): H 8.544 8.544 7.912 0.631 RESID 15 (N): N 120.520 120.520 123.063 -2.543 RESID 15 (N): HA 4.638 4.638 4.775 -0.137 RESID 15 (N): C 174.866 174.866 174.158 0.708 RESID 15 (N): CA 53.310 53.310 53.491 -0.181 RESID 15 (N): CB 39.038 39.038 39.140 -0.102 RESID 15 (N): H 8.640 8.640 8.798 -0.158 RESID 16 (D): N 119.777 119.777 128.628 -8.851 RESID 16 (D): HA 4.560 4.560 4.875 -0.315 RESID 16 (D): C 175.853 175.853 174.874 0.979 RESID 16 (D): CA 54.473 54.473 53.230 1.243 RESID 16 (D): CB 40.958 40.958 40.438 0.520 RESID 16 (D): H 8.351 8.351 8.196 0.155 RESID 17 (H): N 117.026 117.026 119.089 -2.063 RESID 17 (H): HA 4.814 4.814 4.907 -0.093 RESID 17 (H): C 174.959 174.959 173.520 1.439 RESID 17 (H): CA 57.197 57.197 54.657 2.540 RESID 17 (H): CB 32.020 32.020 31.901 0.119 RESID 17 (H): H 8.181 8.181 7.897 0.284 RESID 18 (I): N 117.742 117.742 117.862 -0.120 RESID 18 (I): HA 4.597 4.597 4.425 0.172 RESID 18 (I): C 172.756 172.756 174.113 -1.357 RESID 18 (I): CA 59.776 59.776 59.249 0.527 RESID 18 (I): CB 42.222 42.222 41.744 0.478 RESID 18 (I): H 9.123 9.123 8.838 0.285 RESID 19 (N): N 122.452 122.452 121.283 1.169 RESID 19 (N): HA 5.438 5.438 5.354 0.084 RESID 19 (N): C 174.654 174.654 174.413 0.241 RESID 19 (N): CA 52.270 52.270 52.180 0.090 RESID 19 (N): CB 40.286 40.286 39.752 0.534 RESID 19 (N): H 8.999 8.999 8.559 0.440 RESID 20 (L): N 123.320 123.320 123.897 -0.577 RESID 20 (L): HA 5.076 5.076 5.120 -0.044 RESID 20 (L): C 175.761 175.761 175.730 0.031 RESID 20 (L): CA 52.915 52.915 53.037 -0.122 RESID 20 (L): CB 46.773 46.773 44.002 2.772 RESID 20 (L): H 9.035 9.035 9.414 -0.379 RESID 21 (K): N 120.598 120.598 123.263 -2.665 RESID 21 (K): HA 4.879 4.879 5.106 -0.227 RESID 21 (K): C 175.198 175.198 174.848 0.350 RESID 21 (K): CA 55.039 55.039 54.964 0.075 RESID 21 (K): CB 34.531 34.531 35.949 -1.418 RESID 21 (K): H 8.638 8.638 9.224 -0.586 RESID 22 (V): N 121.555 121.555 124.974 -3.419 RESID 22 (V): HA 4.888 4.888 4.402 0.486 RESID 22 (V): C 175.437 175.437 173.901 1.536 RESID 22 (V): CA 61.217 61.217 60.777 0.440 RESID 22 (V): CB 32.552 32.552 32.952 -0.400 RESID 22 (V): H 9.184 9.184 9.350 -0.166 RESID 23 (A): N 133.027 133.027 130.082 2.945 RESID 23 (A): HA 5.249 5.249 5.052 0.197 RESID 23 (A): C 176.917 176.917 175.725 1.192 RESID 23 (A): CA 50.781 50.781 50.225 0.555 RESID 23 (A): CB 21.085 21.085 22.355 -1.270 RESID 23 (A): H 9.295 9.295 9.110 0.185 RESID 24 (G): N 109.945 109.945 110.130 -0.185 RESID 24 (G): C 175.915 175.915 175.004 0.911 RESID 24 (G): CA 43.805 43.805 43.461 0.345 RESID 24 (G): H 8.617 8.617 8.927 -0.310 RESID 25 (Q): N 120.801 120.801 122.749 -1.948 RESID 25 (Q): HA 4.149 4.149 3.973 0.176 RESID 25 (Q): C 175.932 175.932 176.770 -0.838 RESID 25 (Q): CA 57.766 57.766 57.281 0.485 RESID 25 (Q): CB 28.730 28.730 28.113 0.617 RESID 25 (Q): H 9.023 9.023 8.452 0.571 RESID 26 (D): N 116.965 116.965 118.563 -1.598 RESID 26 (D): HA 4.492 4.492 4.556 -0.064 RESID 26 (D): C 176.827 176.827 177.245 -0.418 RESID 26 (D): CA 53.178 53.178 53.862 -0.684 RESID 26 (D): CB 40.072 40.072 40.978 -0.906 RESID 26 (D): H 8.293 8.293 8.008 0.285 RESID 27 (G): N 108.378 108.378 106.352 2.026 RESID 27 (G): C 174.270 174.270 174.464 -0.194 RESID 27 (G): CA 45.234 45.234 45.258 -0.023 RESID 27 (G): H 7.894 7.894 7.992 -0.098 RESID 28 (S): N 116.942 116.942 117.769 -0.827 RESID 28 (S): HA 4.325 4.325 4.544 -0.219 RESID 28 (S): C 174.488 174.488 173.502 0.986 RESID 28 (S): CA 58.470 58.470 58.912 -0.442 RESID 28 (S): CB 63.794 63.794 63.838 -0.044 RESID 28 (S): H 8.016 8.016 7.955 0.061 RESID 29 (V): N 122.579 122.579 126.147 -3.568 RESID 29 (V): HA 4.949 4.949 5.344 -0.395 RESID 29 (V): C 175.460 175.460 174.121 1.339 RESID 29 (V): CA 61.963 61.963 60.484 1.479 RESID 29 (V): CB 35.098 35.098 35.127 -0.029 RESID 29 (V): H 8.596 8.596 8.357 0.239 RESID 30 (V): N 127.346 127.346 126.403 0.943 RESID 30 (V): HA 4.338 4.338 4.429 -0.091 RESID 30 (V): C 174.278 174.278 173.528 0.750 RESID 30 (V): CA 60.940 60.940 60.726 0.214 RESID 30 (V): CB 34.937 34.937 36.832 -1.895 RESID 30 (V): H 8.616 8.616 9.325 -0.709 RESID 31 (Q): N 125.275 125.275 122.433 2.842 RESID 31 (Q): HA 5.187 5.187 4.838 0.349 RESID 31 (Q): C 174.809 174.809 173.911 0.898 RESID 31 (Q): CA 55.144 55.144 54.471 0.673 RESID 31 (Q): CB 31.136 31.136 31.728 -0.592 RESID 31 (Q): H 8.509 8.509 8.141 0.368 RESID 32 (F): N 121.076 121.076 122.842 -1.766 RESID 32 (F): HA 4.691 4.691 4.898 -0.207 RESID 32 (F): C 173.581 173.581 174.421 -0.840 RESID 32 (F): CA 57.443 57.443 56.424 1.019 RESID 32 (F): CB 44.791 44.791 42.763 2.028 RESID 32 (F): H 9.092 9.092 9.350 -0.258 RESID 33 (K): N 122.799 122.799 123.239 -0.440 RESID 33 (K): HA 5.322 5.322 5.022 0.300 RESID 33 (K): C 176.085 176.085 175.690 0.395 RESID 33 (K): CA 55.498 55.498 55.817 -0.319 RESID 33 (K): CB 33.944 33.944 33.521 0.423 RESID 33 (K): H 8.492 8.492 8.632 -0.140 RESID 34 (I): N 122.657 122.657 118.879 3.778 RESID 34 (I): HA 4.828 4.828 4.647 0.181 RESID 34 (I): C 173.499 173.499 174.068 -0.569 RESID 34 (I): CA 59.376 59.376 58.315 1.061 RESID 34 (I): CB 42.330 42.330 41.946 0.384 RESID 34 (I): H 8.992 8.992 8.670 0.322 RESID 35 (K): N 124.059 124.059 119.535 4.524 RESID 35 (K): HA 4.445 4.445 4.450 -0.005 RESID 35 (K): C 178.483 178.483 178.015 0.468 RESID 35 (K): CA 56.904 56.904 56.091 0.813 RESID 35 (K): CB 32.287 32.287 33.977 -1.690 RESID 35 (K): H 8.300 8.300 8.355 -0.055 RESID 36 (R): N 117.933 117.933 122.737 -4.804 RESID 36 (R): HA 3.578 3.578 4.068 -0.490 RESID 36 (R): C 175.738 175.738 176.669 -0.931 RESID 36 (R): CA 59.837 59.837 57.935 1.902 RESID 36 (R): CB 29.821 29.821 30.221 -0.400 RESID 36 (R): H 8.100 8.100 9.050 -0.950 RESID 37 (H): N 111.539 111.539 113.784 -2.245 RESID 37 (H): HA 4.770 4.770 4.698 0.072 RESID 37 (H): C 174.708 174.708 174.841 -0.133 RESID 37 (H): CA 55.295 55.295 55.326 -0.031 RESID 37 (H): CB 29.599 29.599 30.293 -0.694 RESID 37 (H): H 7.851 7.851 8.530 -0.679 RESID 38 (T): N 121.519 121.519 120.209 1.310 RESID 38 (T): HA 4.535 4.535 4.551 -0.016 RESID 38 (T): C 169.861 169.861 172.688 -2.827 RESID 38 (T): CA 60.631 60.631 60.672 -0.041 RESID 38 (T): CB 70.619 70.619 69.285 1.334 RESID 38 (T): H 7.418 7.418 7.486 -0.068 RESID 39 (P): HA 4.233 4.233 4.458 -0.225 RESID 39 (P): C 178.342 178.342 177.658 0.684 RESID 39 (P): CA 62.694 62.694 62.602 0.092 RESID 39 (P): CB 32.187 32.187 32.514 -0.327 RESID 40 (L): N 122.652 122.652 121.508 1.144 RESID 40 (L): HA 3.763 3.763 3.970 -0.207 RESID 40 (L): C 177.273 177.273 178.442 -1.169 RESID 40 (L): CA 57.410 57.410 56.736 0.674 RESID 40 (L): CB 41.635 41.635 40.542 1.093 RESID 40 (L): H 9.039 9.039 8.322 0.717 RESID 41 (S): N 115.534 115.534 115.566 -0.032 RESID 41 (S): HA 3.911 3.911 3.882 0.029 RESID 41 (S): C 175.944 175.944 176.324 -0.380 RESID 41 (S): CA 62.095 62.095 61.118 0.977 RESID 41 (S): H 8.352 8.352 7.985 0.367 RESID 42 (K): N 119.411 119.411 121.595 -2.184 RESID 42 (K): HA 3.944 3.944 4.000 -0.056 RESID 42 (K): C 179.055 179.055 178.921 0.134 RESID 42 (K): CA 59.789 59.789 58.921 0.868 RESID 42 (K): CB 32.204 32.204 32.077 0.127 RESID 42 (K): H 7.710 7.710 7.486 0.224 RESID 43 (L): N 122.133 122.133 116.837 5.296 RESID 43 (L): HA 3.560 3.560 3.774 -0.214 RESID 43 (L): C 177.280 177.280 178.633 -1.353 RESID 43 (L): CA 58.004 58.004 57.069 0.936 RESID 43 (L): CB 42.088 42.088 40.505 1.583 RESID 43 (L): H 6.991 6.991 7.249 -0.258 RESID 44 (M): N 119.066 119.066 120.091 -1.025 RESID 44 (M): HA 3.243 3.243 3.536 -0.293 RESID 44 (M): C 177.827 177.827 178.549 -0.722 RESID 44 (M): CA 59.623 59.623 59.397 0.226 RESID 44 (M): CB 32.771 32.771 31.718 1.053 RESID 44 (M): H 8.264 8.264 8.427 -0.163 RESID 45 (K): N 118.638 118.638 118.700 -0.062 RESID 45 (K): HA 3.972 3.972 4.192 -0.220 RESID 45 (K): C 178.769 178.769 179.403 -0.634 RESID 45 (K): CA 59.871 59.871 58.827 1.044 RESID 45 (K): CB 32.637 32.637 31.791 0.846 RESID 45 (K): H 8.276 8.276 7.981 0.295 RESID 46 (A): N 121.840 121.840 124.038 -2.198 RESID 46 (A): HA 4.233 4.233 4.055 0.178 RESID 46 (A): C 180.750 180.750 178.712 2.038 RESID 46 (A): CA 55.038 55.038 55.311 -0.273 RESID 46 (A): CB 18.475 18.475 18.213 0.262 RESID 46 (A): H 7.542 7.542 7.784 -0.242 RESID 47 (Y): N 120.288 120.288 120.086 0.202 RESID 47 (Y): HA 4.069 4.069 4.418 -0.349 RESID 47 (Y): C 176.899 176.899 177.458 -0.559 RESID 47 (Y): CA 62.994 62.994 62.047 0.947 RESID 47 (Y): CB 38.197 38.197 38.921 -0.724 RESID 47 (Y): H 8.847 8.847 8.391 0.456 RESID 48 (C): N 117.129 117.129 116.768 0.361 RESID 48 (C): HA 3.754 3.754 4.088 -0.334 RESID 48 (C): C 177.235 177.235 177.547 -0.312 RESID 48 (C): CA 65.706 65.706 61.803 3.902 RESID 48 (C): CB 26.125 26.125 26.738 -0.613 RESID 48 (C): H 8.366 8.366 8.249 0.117 RESID 49 (E): N 118.750 118.750 121.990 -3.240 RESID 49 (E): HA 4.050 4.050 4.083 -0.033 RESID 49 (E): C 179.244 179.244 178.960 0.284 RESID 49 (E): CA 59.146 59.146 59.389 -0.243 RESID 49 (E): CB 29.547 29.547 29.406 0.141 RESID 49 (E): H 8.287 8.287 8.353 -0.066 RESID 50 (R): N 119.692 119.692 116.541 3.151 RESID 50 (R): HA 4.045 4.045 4.204 -0.159 RESID 50 (R): C 178.053 178.053 178.381 -0.328 RESID 50 (R): CA 58.720 58.720 58.036 0.684 RESID 50 (R): CB 30.096 30.096 30.243 -0.147 RESID 50 (R): H 8.022 8.022 7.939 0.083 RESID 51 (Q): N 112.560 112.560 116.849 -4.289 RESID 51 (Q): HA 4.251 4.251 4.333 -0.082 RESID 51 (Q): C 176.189 176.189 176.515 -0.326 RESID 51 (Q): CA 54.707 54.707 54.748 -0.041 RESID 51 (Q): CB 30.485 30.485 28.779 1.706 RESID 51 (Q): H 7.757 7.757 7.874 -0.117 RESID 52 (G): N 109.931 109.931 108.580 1.351 RESID 52 (G): C 174.534 174.534 173.639 0.895 RESID 52 (G): CA 46.763 46.763 45.548 1.215 RESID 52 (G): H 7.717 7.717 7.822 -0.105 RESID 53 (L): N 119.090 119.090 120.222 -1.132 RESID 53 (L): HA 4.665 4.665 4.644 0.021 RESID 53 (L): C 175.849 175.849 175.960 -0.111 RESID 53 (L): CA 52.898 52.898 53.093 -0.195 RESID 53 (L): CB 45.944 45.944 45.108 0.836 RESID 53 (L): H 8.072 8.072 8.277 -0.205 RESID 54 (S): N 114.717 114.717 117.098 -2.381 RESID 54 (S): HA 4.729 4.729 4.617 0.112 RESID 54 (S): C 175.812 175.812 175.464 0.348 RESID 54 (S): CA 56.303 56.303 57.466 -1.163 RESID 54 (S): CB 64.421 64.421 64.513 -0.092 RESID 54 (S): H 8.528 8.528 8.511 0.017 RESID 55 (M): N 126.367 126.367 124.573 1.794 RESID 55 (M): HA 4.308 4.308 4.218 0.090 RESID 55 (M): C 177.479 177.479 176.984 0.495 RESID 55 (M): CA 57.852 57.852 57.542 0.310 RESID 55 (M): CB 32.631 32.631 31.953 0.678 RESID 55 (M): H 9.001 9.001 9.057 -0.056 RESID 56 (R): N 114.267 114.267 114.958 -0.691 RESID 56 (R): HA 4.269 4.269 4.239 0.030 RESID 56 (R): C 177.454 177.454 177.473 -0.019 RESID 56 (R): CA 57.480 57.480 57.337 0.143 RESID 56 (R): CB 30.111 30.111 29.755 0.356 RESID 56 (R): H 8.044 8.044 8.224 -0.180 RESID 57 (Q): N 115.692 115.692 116.873 -1.181 RESID 57 (Q): HA 4.440 4.440 4.390 0.050 RESID 57 (Q): C 175.187 175.187 176.616 -1.429 RESID 57 (Q): CA 55.887 55.887 57.964 -2.077 RESID 57 (Q): CB 31.048 31.048 29.931 1.117 RESID 57 (Q): H 7.825 7.825 7.571 0.254 RESID 58 (I): N 115.269 115.269 114.879 0.390 RESID 58 (I): HA 4.967 4.967 5.112 -0.145 RESID 58 (I): C 174.254 174.254 175.788 -1.534 RESID 58 (I): CA 58.963 58.963 59.562 -0.599 RESID 58 (I): CB 41.220 41.220 39.557 1.663 RESID 58 (I): H 7.330 7.330 8.099 -0.769 RESID 59 (R): N 121.193 121.193 121.147 0.046 RESID 59 (R): HA 4.615 4.615 4.870 -0.255 RESID 59 (R): C 173.710 173.710 174.552 -0.842 RESID 59 (R): CA 53.767 53.767 54.546 -0.779 RESID 59 (R): CB 33.272 33.272 33.951 -0.679 RESID 59 (R): H 8.481 8.481 8.845 -0.364 RESID 60 (F): N 120.143 120.143 124.687 -4.544 RESID 60 (F): HA 5.312 5.312 5.001 0.311 RESID 60 (F): C 176.008 176.008 175.601 0.407 RESID 60 (F): CA 56.197 56.197 57.878 -1.681 RESID 60 (F): CB 41.686 41.686 40.672 1.014 RESID 60 (F): H 9.077 9.077 9.323 -0.246 RESID 61 (R): N 121.905 121.905 123.748 -1.843 RESID 61 (R): HA 5.215 5.215 4.968 0.247 RESID 61 (R): C 173.746 173.746 173.623 0.123 RESID 61 (R): CA 54.878 54.878 55.560 -0.682 RESID 61 (R): CB 35.959 35.959 34.943 1.016 RESID 61 (R): H 9.557 9.557 9.121 0.436 RESID 62 (F): N 120.262 120.262 125.293 -5.031 RESID 62 (F): HA 5.322 5.322 4.926 0.396 RESID 62 (F): C 175.229 175.229 174.103 1.126 RESID 62 (F): CA 55.932 55.932 58.041 -2.109 RESID 62 (F): CB 41.890 41.890 43.139 -1.249 RESID 62 (F): H 8.993 8.993 9.203 -0.210 RESID 63 (D): N 132.180 132.180 126.328 5.852 RESID 63 (D): HA 4.010 4.010 4.064 -0.054 RESID 63 (D): C 175.892 175.892 176.371 -0.479 RESID 63 (D): CA 54.508 54.508 54.724 -0.215 RESID 63 (D): CB 39.233 39.233 40.262 -1.029 RESID 63 (D): H 9.496 9.496 8.873 0.623 RESID 64 (G): N 102.559 102.559 103.642 -1.083 RESID 64 (G): C 173.980 173.980 174.633 -0.653 RESID 64 (G): CA 45.237 45.237 45.280 -0.043 RESID 64 (G): H 8.722 8.722 8.721 0.001 RESID 65 (Q): N 120.799 120.799 121.482 -0.683 RESID 65 (Q): HA 4.904 4.904 4.807 0.097 RESID 65 (Q): C 173.282 173.282 173.715 -0.433 RESID 65 (Q): CA 52.237 52.237 52.335 -0.098 RESID 65 (Q): CB 30.021 30.021 28.776 1.245 RESID 65 (Q): H 7.878 7.878 7.632 0.246 RESID 66 (P): HA 4.691 4.691 4.740 -0.049 RESID 66 (P): C 176.295 176.295 176.372 -0.077 RESID 66 (P): CA 63.299 63.299 62.916 0.383 RESID 66 (P): CB 32.410 32.410 32.363 0.047 RESID 67 (I): N 119.571 119.571 117.667 1.904 RESID 67 (I): HA 4.399 4.399 4.817 -0.418 RESID 67 (I): C 175.006 175.006 174.490 0.516 RESID 67 (I): CA 60.322 60.322 59.203 1.119 RESID 67 (I): CB 40.314 40.314 41.230 -0.916 RESID 67 (I): H 7.914 7.914 8.469 -0.555 RESID 68 (N): N 123.953 123.953 117.864 6.089 RESID 68 (N): HA 4.976 4.976 5.048 -0.072 RESID 68 (N): C 175.971 175.971 175.726 0.245 RESID 68 (N): CA 51.994 51.994 51.830 0.164 RESID 68 (N): CB 41.074 41.074 41.793 -0.719 RESID 68 (N): H 9.208 9.208 8.231 0.977 RESID 69 (E): N 120.143 120.143 118.276 1.867 RESID 69 (E): HA 3.741 3.741 3.976 -0.235 RESID 69 (E): C 175.838 175.838 176.915 -1.077 RESID 69 (E): CA 59.799 59.799 58.742 1.057 RESID 69 (E): CB 30.629 30.629 29.473 1.156 RESID 69 (E): H 9.077 9.077 8.794 0.283 RESID 70 (T): N 102.126 102.126 111.274 -9.148 RESID 70 (T): HA 4.158 4.158 4.305 -0.147 RESID 70 (T): C 175.613 175.613 173.746 1.867 RESID 70 (T): CA 61.574 61.574 60.958 0.616 RESID 70 (T): CB 69.309 69.309 68.277 1.032 RESID 70 (T): H 7.237 7.237 7.720 -0.483 RESID 71 (D): N 123.257 123.257 120.389 2.868 RESID 71 (D): HA 4.723 4.723 4.987 -0.264 RESID 71 (D): C 175.050 175.050 175.167 -0.117 RESID 71 (D): CA 55.242 55.242 52.494 2.748 RESID 71 (D): CB 42.034 42.034 43.302 -1.268 RESID 71 (D): H 7.545 7.545 7.572 -0.027 RESID 72 (T): N 108.703 108.703 108.835 -0.132 RESID 72 (T): HA 5.040 5.040 4.891 0.149 RESID 72 (T): C 173.366 173.366 174.254 -0.888 RESID 72 (T): CA 57.480 57.480 57.834 -0.353 RESID 72 (T): CB 69.394 69.394 70.658 -1.264 RESID 72 (T): H 7.416 7.416 8.000 -0.584 RESID 73 (P): HA 4.207 4.207 4.180 0.027 RESID 73 (P): C 178.772 178.772 177.118 1.654 RESID 73 (P): CA 65.600 65.600 65.115 0.485 RESID 73 (P): CB 32.155 32.155 31.473 0.682 RESID 74 (A): N 116.924 116.924 119.895 -2.971 RESID 74 (A): HA 4.028 4.028 4.256 -0.228 RESID 74 (A): C 181.479 181.479 179.085 2.394 RESID 74 (A): CA 54.630 54.630 53.224 1.406 RESID 74 (A): CB 18.428 18.428 18.409 0.019 RESID 74 (A): H 8.296 8.296 8.074 0.222 RESID 75 (Q): N 120.198 120.198 118.523 1.675 RESID 75 (Q): HA 3.989 3.989 4.124 -0.135 RESID 75 (Q): C 177.971 177.971 177.809 0.162 RESID 75 (Q): CA 58.460 58.460 58.179 0.280 RESID 75 (Q): CB 28.722 28.722 29.527 -0.805 RESID 75 (Q): H 7.978 7.978 7.774 0.204 RESID 76 (L): N 116.933 116.933 114.965 1.968 RESID 76 (L): HA 4.327 4.327 4.554 -0.227 RESID 76 (L): C 174.709 174.709 175.890 -1.181 RESID 76 (L): CA 54.373 54.373 54.196 0.177 RESID 76 (L): CB 42.176 42.176 42.205 -0.028 RESID 76 (L): H 7.407 7.407 7.322 0.085 RESID 77 (E): N 114.084 114.084 116.218 -2.134 RESID 77 (E): HA 3.802 3.802 3.969 -0.167 RESID 77 (E): C 176.036 176.036 175.162 0.874 RESID 77 (E): CA 57.246 57.246 57.354 -0.108 RESID 77 (E): CB 26.480 26.480 27.162 -0.682 RESID 77 (E): H 7.692 7.692 8.046 -0.354 RESID 78 (M): N 116.523 116.523 120.029 -3.506 RESID 78 (M): HA 4.210 4.210 4.318 -0.108 RESID 78 (M): C 175.182 175.182 175.393 -0.211 RESID 78 (M): CA 56.863 56.863 55.779 1.085 RESID 78 (M): CB 34.776 34.776 33.688 1.088 RESID 78 (M): H 7.794 7.794 8.262 -0.468 RESID 79 (E): N 121.947 121.947 123.714 -1.767 RESID 79 (E): HA 4.491 4.491 4.672 -0.181 RESID 79 (E): C 174.576 174.576 175.630 -1.054 RESID 79 (E): CA 53.549 53.549 54.258 -0.709 RESID 79 (E): CB 33.202 33.202 31.424 1.778 RESID 79 (E): H 9.387 9.387 8.484 0.903 RESID 80 (D): N 118.098 118.098 118.983 -0.885 RESID 80 (D): HA 4.526 4.526 4.418 0.108 RESID 80 (D): C 177.424 177.424 176.554 0.870 RESID 80 (D): CA 56.902 56.902 55.625 1.277 RESID 80 (D): CB 41.911 41.911 40.982 0.929 RESID 80 (D): H 8.471 8.471 8.404 0.067 RESID 81 (E): N 116.425 116.425 117.452 -1.027 RESID 81 (E): HA 3.713 3.713 3.899 -0.186 RESID 81 (E): C 175.549 175.549 175.650 -0.101 RESID 81 (E): CA 58.291 58.291 58.028 0.263 RESID 81 (E): CB 26.258 26.258 28.289 -2.031 RESID 81 (E): H 9.510 9.510 9.029 0.481 RESID 82 (D): N 120.671 120.671 119.067 1.604 RESID 82 (D): HA 4.866 4.866 4.795 0.071 RESID 82 (D): C 174.496 174.496 175.316 -0.820 RESID 82 (D): CA 55.881 55.881 54.624 1.257 RESID 82 (D): CB 42.038 42.038 43.129 -1.091 RESID 82 (D): H 8.025 8.025 7.780 0.245 RESID 83 (T): N 113.661 113.661 116.308 -2.647 RESID 83 (T): HA 5.183 5.183 5.471 -0.288 RESID 83 (T): C 174.030 174.030 174.159 -0.129 RESID 83 (T): CA 62.228 62.228 61.363 0.865 RESID 83 (T): CB 71.495 71.495 71.279 0.215 RESID 83 (T): H 8.430 8.430 8.366 0.064 RESID 84 (I): N 127.249 127.249 125.107 2.142 RESID 84 (I): HA 4.548 4.548 4.466 0.082 RESID 84 (I): C 173.653 173.653 174.200 -0.547 RESID 84 (I): CA 60.477 60.477 60.130 0.347 RESID 84 (I): CB 40.992 40.992 40.645 0.347 RESID 84 (I): H 9.469 9.469 9.243 0.226 RESID 85 (D): N 126.432 126.432 127.781 -1.349 RESID 85 (D): HA 5.306 5.306 5.175 0.131 RESID 85 (D): C 174.862 174.862 175.189 -0.327 RESID 85 (D): CA 54.132 54.132 53.781 0.351 RESID 85 (D): CB 44.907 44.907 42.335 2.572 RESID 85 (D): H 9.018 9.018 8.860 0.158 RESID 86 (V): N 118.699 118.699 122.779 -4.080 RESID 86 (V): HA 4.692 4.692 4.547 0.145 RESID 86 (V): C 174.851 174.851 174.279 0.572 RESID 86 (V): CA 60.109 60.109 60.916 -0.807 RESID 86 (V): CB 34.234 34.234 33.781 0.453 RESID 86 (V): H 7.797 7.797 8.484 -0.687 RESID 87 (F): N 124.649 124.649 125.266 -0.617 RESID 87 (F): HA 4.696 4.696 4.918 -0.222 RESID 87 (F): C 174.190 174.190 174.110 0.080 RESID 87 (F): CA 56.195 56.195 56.074 0.121 RESID 87 (F): CB 42.049 42.049 43.035 -0.986 RESID 87 (F): H 8.671 8.671 8.756 -0.085 RESID 88 (Q): N 121.567 121.567 121.945 -0.378 RESID 88 (Q): HA 4.624 4.624 4.585 0.039 RESID 88 (Q): C 175.350 175.350 175.101 0.249 RESID 88 (Q): CA 55.415 55.415 55.516 -0.101 RESID 88 (Q): CB 29.947 29.947 29.781 0.166 RESID 88 (Q): H 8.655 8.655 8.739 -0.084 RESID 89 (Q): N 123.164 123.164 124.244 -1.080 RESID 89 (Q): HA 4.313 4.313 4.458 -0.145 RESID 89 (Q): C 175.364 175.364 174.045 1.319 RESID 89 (Q): CA 55.713 55.713 55.956 -0.243 RESID 89 (Q): CB 29.759 29.759 27.815 1.944 RESID 89 (Q): H 8.347 8.347 8.976 -0.629 RESID 90 (Q): N 123.131 123.131 119.906 3.225 RESID 90 (Q): HA 4.255 4.255 4.285 -0.030 RESID 90 (Q): C 176.156 176.156 175.774 0.382 RESID 90 (Q): CA 56.220 56.220 56.040 0.180 RESID 90 (Q): CB 29.587 29.587 28.767 0.820 RESID 90 (Q): H 8.705 8.705 8.411 0.294 RESID 91 (T): N 115.767 115.767 115.200 0.567 RESID 91 (T): HA 4.355 4.355 4.128 0.227 RESID 91 (T): C 174.980 174.980 175.836 -0.856 RESID 91 (T): CA 62.013 62.013 64.156 -2.143 RESID 91 (T): CB 69.846 69.846 69.148 0.698 RESID 91 (T): H 8.359 8.359 7.790 0.569 RESID 92 (G): N 111.903 111.903 115.655 -3.752 RESID 92 (G): C 173.616 173.616 173.576 0.040 RESID 92 (G): CA 45.293 45.293 44.613 0.680 RESID 92 (G): H 8.527 8.527 8.595 -0.068 N HA C CA CB H RESID 3 (D): 0.785 -0.005 -0.471 -0.428 0.066 0.071 RESID 4 (E): 2.989 -0.051 -1.058 -0.546 0.931 -0.106 RESID 5 (K): 4.235 -0.001 -0.920 -3.165 0.606 0.549 RESID 6 (P): ----- -0.126 1.467 0.876 -0.200 ----- RESID 7 (K): 4.343 -0.164 0.001 0.333 0.979 0.299 RESID 8 (E): 1.077 -0.051 0.399 0.202 0.007 0.557 RESID 9 (G): 1.598 ----- -0.158 0.288 ----- 0.198 RESID 10 (V): -3.027 -0.193 0.944 -0.037 0.477 0.101 RESID 11 (K): -2.428 -0.176 1.629 1.072 -0.598 0.449 RESID 12 (T): 2.027 -0.247 -0.423 -0.744 0.641 -0.281 RESID 13 (E): -0.070 0.139 -0.116 -1.242 1.013 -0.019 RESID 14 (N): 1.922 0.205 1.205 -0.285 -1.224 0.631 RESID 15 (N): -2.543 -0.137 0.708 -0.181 -0.102 -0.158 RESID 16 (D): -8.851 -0.315 0.979 1.243 0.520 0.155 RESID 17 (H): -2.063 -0.093 1.439 2.540 0.119 0.284 RESID 18 (I): -0.120 0.172 -1.357 0.527 0.478 0.285 RESID 19 (N): 1.169 0.084 0.241 0.090 0.534 0.440 RESID 20 (L): -0.577 -0.044 0.031 -0.122 2.772 -0.379 RESID 21 (K): -2.665 -0.227 0.350 0.075 -1.418 -0.586 RESID 22 (V): -3.419 0.486 1.536 0.440 -0.400 -0.166 RESID 23 (A): 2.945 0.197 1.192 0.555 -1.270 0.185 RESID 24 (G): -0.185 ----- 0.911 0.345 ----- -0.310 RESID 25 (Q): -1.948 0.176 -0.838 0.485 0.617 0.571 RESID 26 (D): -1.598 -0.064 -0.418 -0.684 -0.906 0.285 RESID 27 (G): 2.026 ----- -0.194 -0.023 ----- -0.098 RESID 28 (S): -0.827 -0.219 0.986 -0.442 -0.044 0.061 RESID 29 (V): -3.568 -0.395 1.339 1.479 -0.029 0.239 RESID 30 (V): 0.943 -0.091 0.750 0.214 -1.895 -0.709 RESID 31 (Q): 2.842 0.349 0.898 0.673 -0.592 0.368 RESID 32 (F): -1.766 -0.207 -0.840 1.019 2.028 -0.258 RESID 33 (K): -0.440 0.300 0.395 -0.319 0.423 -0.140 RESID 34 (I): 3.778 0.181 -0.569 1.061 0.384 0.322 RESID 35 (K): 4.524 -0.005 0.468 0.813 -1.690 -0.055 RESID 36 (R): -4.804 -0.490 -0.931 1.902 -0.400 -0.950 RESID 37 (H): -2.245 0.072 -0.133 -0.031 -0.694 -0.679 RESID 38 (T): 1.310 -0.016 -2.827 -0.041 1.334 -0.068 RESID 39 (P): ----- -0.225 0.684 0.092 -0.327 ----- RESID 40 (L): 1.144 -0.207 -1.169 0.674 1.093 0.717 RESID 41 (S): -0.032 0.029 -0.380 0.977 ----- 0.367 RESID 42 (K): -2.184 -0.056 0.134 0.868 0.127 0.224 RESID 43 (L): 5.296 -0.214 -1.353 0.936 1.583 -0.258 RESID 44 (M): -1.025 -0.293 -0.722 0.226 1.053 -0.163 RESID 45 (K): -0.062 -0.220 -0.634 1.044 0.846 0.295 RESID 46 (A): -2.198 0.178 2.038 -0.273 0.262 -0.242 RESID 47 (Y): 0.202 -0.349 -0.559 0.947 -0.724 0.456 RESID 48 (C): 0.361 -0.334 -0.312 3.902 -0.613 0.117 RESID 49 (E): -3.240 -0.033 0.284 -0.243 0.141 -0.066 RESID 50 (R): 3.151 -0.159 -0.328 0.684 -0.147 0.083 RESID 51 (Q): -4.289 -0.082 -0.326 -0.041 1.706 -0.117 RESID 52 (G): 1.351 ----- 0.895 1.215 ----- -0.105 RESID 53 (L): -1.132 0.021 -0.111 -0.195 0.836 -0.205 RESID 54 (S): -2.381 0.112 0.348 -1.163 -0.092 0.017 RESID 55 (M): 1.794 0.090 0.495 0.310 0.678 -0.056 RESID 56 (R): -0.691 0.030 -0.019 0.143 0.356 -0.180 RESID 57 (Q): -1.181 0.050 -1.429 -2.077 1.117 0.254 RESID 58 (I): 0.390 -0.145 -1.534 -0.599 1.663 -0.769 RESID 59 (R): 0.046 -0.255 -0.842 -0.779 -0.679 -0.364 RESID 60 (F): -4.544 0.311 0.407 -1.681 1.014 -0.246 RESID 61 (R): -1.843 0.247 0.123 -0.682 1.016 0.436 RESID 62 (F): -5.031 0.396 1.126 -2.109 -1.249 -0.210 RESID 63 (D): 5.852 -0.054 -0.479 -0.215 -1.029 0.623 RESID 64 (G): -1.083 ----- -0.653 -0.043 ----- 0.001 RESID 65 (Q): -0.683 0.097 -0.433 -0.098 1.245 0.246 RESID 66 (P): ----- -0.049 -0.077 0.383 0.047 ----- RESID 67 (I): 1.904 -0.418 0.516 1.119 -0.916 -0.555 RESID 68 (N): 6.089 -0.072 0.245 0.164 -0.719 0.977 RESID 69 (E): 1.867 -0.235 -1.077 1.057 1.156 0.283 RESID 70 (T): -9.148 -0.147 1.867 0.616 1.032 -0.483 RESID 71 (D): 2.868 -0.264 -0.117 2.748 -1.268 -0.027 RESID 72 (T): -0.132 0.149 -0.888 -0.353 -1.264 -0.584 RESID 73 (P): ----- 0.027 1.654 0.485 0.682 ----- RESID 74 (A): -2.971 -0.228 2.394 1.406 0.019 0.222 RESID 75 (Q): 1.675 -0.135 0.162 0.280 -0.805 0.204 RESID 76 (L): 1.968 -0.227 -1.181 0.177 -0.028 0.085 RESID 77 (E): -2.134 -0.167 0.874 -0.108 -0.682 -0.354 RESID 78 (M): -3.506 -0.108 -0.211 1.085 1.088 -0.468 RESID 79 (E): -1.767 -0.181 -1.054 -0.709 1.778 0.903 RESID 80 (D): -0.885 0.108 0.870 1.277 0.929 0.067 RESID 81 (E): -1.027 -0.186 -0.101 0.263 -2.031 0.481 RESID 82 (D): 1.604 0.071 -0.820 1.257 -1.091 0.245 RESID 83 (T): -2.647 -0.288 -0.129 0.865 0.215 0.064 RESID 84 (I): 2.142 0.082 -0.547 0.347 0.347 0.226 RESID 85 (D): -1.349 0.131 -0.327 0.351 2.572 0.158 RESID 86 (V): -4.080 0.145 0.572 -0.807 0.453 -0.687 RESID 87 (F): -0.617 -0.222 0.080 0.121 -0.986 -0.085 RESID 88 (Q): -0.378 0.039 0.249 -0.101 0.166 -0.084 RESID 89 (Q): -1.080 -0.145 1.319 -0.243 1.944 -0.629 RESID 90 (Q): 3.225 -0.030 0.382 0.180 0.820 0.294 RESID 91 (T): 0.567 0.227 -0.856 -2.143 0.698 0.569 RESID 92 (G): -3.752 ----- 0.040 0.680 ----- -0.068 DATA CS_STAT_INFO N RMS: 2.848 ppm Count: 87 Average Difference: 0.304 +/- 2.848 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 97 Average Difference: 0.029 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.913 ppm Count: 91 Average Difference: -0.065 +/- 0.916 ppm DATA CS_STAT_INFO CA RMS: 1.025 ppm Count: 91 Average Difference: -0.225 +/- 1.006 ppm DATA CS_STAT_INFO CB RMS: 1.015 ppm Count: 84 Average Difference: -0.194 +/- 1.002 ppm DATA CS_STAT_INFO HN RMS: 0.385 ppm Count: 87 Average Difference: -0.034 +/- 0.386 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.357 124.357 122.057 2.300 RESID 2 (A): HA 4.216 4.216 4.631 -0.415 RESID 2 (A): C 177.451 177.451 177.126 0.325 RESID 2 (A): CA 52.851 52.851 52.257 0.594 RESID 2 (A): CB 19.301 19.301 19.535 -0.234 RESID 2 (A): H 8.017 8.017 8.029 -0.012 RESID 3 (D): N 119.185 119.185 120.483 -1.298 RESID 3 (D): HA 4.542 4.542 4.597 -0.055 RESID 3 (D): C 176.037 176.037 175.486 0.551 RESID 3 (D): CA 54.302 54.302 54.751 -0.449 RESID 3 (D): CB 41.156 41.156 38.870 2.286 RESID 3 (D): H 8.240 8.240 8.691 -0.451 RESID 4 (E): N 121.096 121.096 114.291 6.805 RESID 4 (E): HA 4.231 4.231 4.427 -0.196 RESID 4 (E): C 176.194 176.194 176.667 -0.473 RESID 4 (E): CA 56.263 56.263 57.047 -0.784 RESID 4 (E): CB 30.430 30.430 30.444 -0.014 RESID 4 (E): H 8.208 8.208 7.939 0.269 RESID 5 (K): N 123.984 123.984 120.555 3.429 RESID 5 (K): HA 4.385 4.385 4.542 -0.157 RESID 5 (K): C 174.358 174.358 176.375 -2.017 RESID 5 (K): CA 54.128 54.128 56.972 -2.844 RESID 5 (K): CB 32.221 32.221 31.285 0.936 RESID 5 (K): H 8.327 8.327 7.785 0.542 RESID 6 (P): HA 4.381 4.381 4.514 -0.133 RESID 6 (P): C 176.951 176.951 176.252 0.699 RESID 6 (P): CA 63.660 63.660 62.837 0.823 RESID 6 (P): CB 32.022 32.022 32.179 -0.158 RESID 7 (K): N 122.482 122.482 115.510 6.972 RESID 7 (K): HA 4.222 4.222 3.882 0.340 RESID 7 (K): C 176.743 176.743 175.560 1.183 RESID 7 (K): CA 56.395 56.395 56.609 -0.214 RESID 7 (K): CB 32.923 32.923 30.718 2.205 RESID 7 (K): H 8.534 8.534 8.403 0.131 RESID 8 (E): N 122.135 122.135 119.248 2.887 RESID 8 (E): HA 4.228 4.228 4.025 0.203 RESID 8 (E): C 176.850 176.850 176.803 0.047 RESID 8 (E): CA 56.473 56.473 58.261 -1.788 RESID 8 (E): CB 30.307 30.307 28.877 1.430 RESID 8 (E): H 8.496 8.496 8.449 0.047 RESID 9 (G): N 110.369 110.369 112.838 -2.469 RESID 9 (G): C 173.903 173.903 173.551 0.352 RESID 9 (G): CA 45.244 45.244 44.839 0.405 RESID 9 (G): H 8.479 8.479 8.319 0.160 RESID 10 (V): N 119.650 119.650 123.536 -3.886 RESID 10 (V): HA 4.066 4.066 4.318 -0.252 RESID 10 (V): C 176.228 176.228 173.991 2.237 RESID 10 (V): CA 62.286 62.286 61.738 0.548 RESID 10 (V): CB 32.727 32.727 32.039 0.688 RESID 10 (V): H 7.990 7.990 7.756 0.234 RESID 11 (K): N 126.003 126.003 127.378 -1.375 RESID 11 (K): HA 4.389 4.389 4.637 -0.248 RESID 11 (K): C 176.694 176.694 175.223 1.471 RESID 11 (K): CA 56.141 56.141 55.949 0.192 RESID 11 (K): CB 32.958 32.958 33.824 -0.866 RESID 11 (K): H 8.543 8.543 8.332 0.211 RESID 12 (T): N 116.466 116.466 113.495 2.971 RESID 12 (T): HA 4.262 4.262 4.428 -0.166 RESID 12 (T): C 174.495 174.495 173.862 0.633 RESID 12 (T): CA 61.914 61.914 62.025 -0.111 RESID 12 (T): CB 69.737 69.737 69.331 0.406 RESID 12 (T): H 8.269 8.269 8.306 -0.037 RESID 13 (E): N 123.263 123.263 122.034 1.229 RESID 13 (E): HA 4.260 4.260 4.267 -0.007 RESID 13 (E): C 175.984 175.984 175.306 0.678 RESID 13 (E): CA 56.475 56.475 57.404 -0.929 RESID 13 (E): CB 30.476 30.476 30.268 0.208 RESID 13 (E): H 8.520 8.520 8.372 0.148 RESID 14 (N): N 120.049 120.049 120.323 -0.274 RESID 14 (N): HA 4.922 4.922 4.810 0.112 RESID 14 (N): C 174.762 174.762 174.294 0.468 RESID 14 (N): CA 52.976 52.976 52.878 0.098 RESID 14 (N): CB 38.747 38.747 38.795 -0.048 RESID 14 (N): H 8.544 8.544 8.548 -0.004 RESID 15 (N): N 120.520 120.520 118.881 1.639 RESID 15 (N): HA 4.638 4.638 4.680 -0.042 RESID 15 (N): C 174.866 174.866 174.788 0.078 RESID 15 (N): CA 53.310 53.310 52.634 0.676 RESID 15 (N): CB 39.038 39.038 39.200 -0.162 RESID 15 (N): H 8.640 8.640 7.875 0.765 RESID 16 (D): N 119.777 119.777 119.728 0.049 RESID 16 (D): HA 4.560 4.560 4.593 -0.033 RESID 16 (D): C 175.853 175.853 175.027 0.826 RESID 16 (D): CA 54.473 54.473 54.832 -0.359 RESID 16 (D): CB 40.958 40.958 39.221 1.737 RESID 16 (D): H 8.351 8.351 8.724 -0.373 RESID 17 (H): N 117.026 117.026 118.796 -1.770 RESID 17 (H): HA 4.814 4.814 5.294 -0.480 RESID 17 (H): C 174.959 174.959 173.518 1.441 RESID 17 (H): CA 57.197 57.197 54.112 3.084 RESID 17 (H): CB 32.020 32.020 32.501 -0.481 RESID 17 (H): H 8.181 8.181 8.115 0.066 RESID 18 (I): N 117.742 117.742 117.200 0.542 RESID 18 (I): HA 4.597 4.597 4.677 -0.080 RESID 18 (I): C 172.756 172.756 174.395 -1.639 RESID 18 (I): CA 59.776 59.776 58.897 0.879 RESID 18 (I): CB 42.222 42.222 41.976 0.246 RESID 18 (I): H 9.123 9.123 9.131 -0.008 RESID 19 (N): N 122.452 122.452 119.416 3.036 RESID 19 (N): HA 5.438 5.438 5.380 0.058 RESID 19 (N): C 174.654 174.654 174.609 0.045 RESID 19 (N): CA 52.270 52.270 52.504 -0.234 RESID 19 (N): CB 40.286 40.286 40.226 0.060 RESID 19 (N): H 8.999 8.999 8.474 0.525 RESID 20 (L): N 123.320 123.320 122.936 0.384 RESID 20 (L): HA 5.076 5.076 4.750 0.326 RESID 20 (L): C 175.761 175.761 175.122 0.639 RESID 20 (L): CA 52.915 52.915 54.102 -1.187 RESID 20 (L): CB 46.773 46.773 45.620 1.153 RESID 20 (L): H 9.035 9.035 9.370 -0.335 RESID 21 (K): N 120.598 120.598 124.595 -3.997 RESID 21 (K): HA 4.879 4.879 5.143 -0.264 RESID 21 (K): C 175.198 175.198 174.879 0.319 RESID 21 (K): CA 55.039 55.039 54.912 0.127 RESID 21 (K): CB 34.531 34.531 35.974 -1.444 RESID 21 (K): H 8.638 8.638 9.172 -0.534 RESID 22 (V): N 121.555 121.555 125.769 -4.214 RESID 22 (V): HA 4.888 4.888 4.414 0.474 RESID 22 (V): C 175.437 175.437 173.733 1.704 RESID 22 (V): CA 61.217 61.217 61.256 -0.039 RESID 22 (V): CB 32.552 32.552 33.570 -1.018 RESID 22 (V): H 9.184 9.184 9.370 -0.186 RESID 23 (A): N 133.027 133.027 129.999 3.028 RESID 23 (A): HA 5.249 5.249 5.192 0.057 RESID 23 (A): C 176.917 176.917 176.001 0.916 RESID 23 (A): CA 50.781 50.781 50.136 0.645 RESID 23 (A): CB 21.085 21.085 22.488 -1.403 RESID 23 (A): H 9.295 9.295 9.017 0.278 RESID 24 (G): N 109.945 109.945 110.119 -0.174 RESID 24 (G): C 175.915 175.915 175.248 0.667 RESID 24 (G): CA 43.805 43.805 43.497 0.308 RESID 24 (G): H 8.617 8.617 9.034 -0.417 RESID 25 (Q): N 120.801 120.801 122.508 -1.707 RESID 25 (Q): HA 4.149 4.149 3.955 0.194 RESID 25 (Q): C 175.932 175.932 176.689 -0.757 RESID 25 (Q): CA 57.766 57.766 57.571 0.195 RESID 25 (Q): CB 28.730 28.730 28.382 0.348 RESID 25 (Q): H 9.023 9.023 8.426 0.597 RESID 26 (D): N 116.965 116.965 118.042 -1.077 RESID 26 (D): HA 4.492 4.492 4.540 -0.048 RESID 26 (D): C 176.827 176.827 176.963 -0.136 RESID 26 (D): CA 53.178 53.178 53.908 -0.730 RESID 26 (D): CB 40.072 40.072 40.944 -0.872 RESID 26 (D): H 8.293 8.293 7.725 0.568 RESID 27 (G): N 108.378 108.378 106.414 1.964 RESID 27 (G): C 174.270 174.270 174.291 -0.021 RESID 27 (G): CA 45.234 45.234 45.172 0.062 RESID 27 (G): H 7.894 7.894 7.997 -0.103 RESID 28 (S): N 116.942 116.942 118.400 -1.458 RESID 28 (S): HA 4.325 4.325 4.361 -0.036 RESID 28 (S): C 174.488 174.488 173.205 1.283 RESID 28 (S): CA 58.470 58.470 59.899 -1.429 RESID 28 (S): CB 63.794 63.794 63.367 0.427 RESID 28 (S): H 8.016 8.016 8.020 -0.004 RESID 29 (V): N 122.579 122.579 125.949 -3.370 RESID 29 (V): HA 4.949 4.949 5.425 -0.476 RESID 29 (V): C 175.460 175.460 174.323 1.137 RESID 29 (V): CA 61.963 61.963 60.724 1.239 RESID 29 (V): CB 35.098 35.098 35.649 -0.551 RESID 29 (V): H 8.596 8.596 8.317 0.279 RESID 30 (V): N 127.346 127.346 126.269 1.077 RESID 30 (V): HA 4.338 4.338 4.433 -0.095 RESID 30 (V): C 174.278 174.278 173.403 0.875 RESID 30 (V): CA 60.940 60.940 60.607 0.333 RESID 30 (V): CB 34.937 34.937 37.022 -2.085 RESID 30 (V): H 8.616 8.616 9.342 -0.726 RESID 31 (Q): N 125.275 125.275 122.151 3.124 RESID 31 (Q): HA 5.187 5.187 4.574 0.613 RESID 31 (Q): C 174.809 174.809 173.823 0.986 RESID 31 (Q): CA 55.144 55.144 54.683 0.461 RESID 31 (Q): CB 31.136 31.136 31.424 -0.288 RESID 31 (Q): H 8.509 8.509 8.156 0.353 RESID 32 (F): N 121.076 121.076 123.115 -2.039 RESID 32 (F): HA 4.691 4.691 4.959 -0.268 RESID 32 (F): C 173.581 173.581 174.356 -0.775 RESID 32 (F): CA 57.443 57.443 56.269 1.174 RESID 32 (F): CB 44.791 44.791 43.296 1.495 RESID 32 (F): H 9.092 9.092 8.723 0.369 RESID 33 (K): N 122.799 122.799 120.705 2.094 RESID 33 (K): HA 5.322 5.322 5.326 -0.004 RESID 33 (K): C 176.085 176.085 175.440 0.645 RESID 33 (K): CA 55.498 55.498 55.686 -0.188 RESID 33 (K): CB 33.944 33.944 34.452 -0.508 RESID 33 (K): H 8.492 8.492 8.541 -0.049 RESID 34 (I): N 122.657 122.657 117.248 5.409 RESID 34 (I): HA 4.828 4.828 4.635 0.193 RESID 34 (I): C 173.499 173.499 173.918 -0.419 RESID 34 (I): CA 59.376 59.376 58.317 1.059 RESID 34 (I): CB 42.330 42.330 41.975 0.355 RESID 34 (I): H 8.992 8.992 8.573 0.419 RESID 35 (K): N 124.059 124.059 119.982 4.077 RESID 35 (K): HA 4.445 4.445 4.588 -0.143 RESID 35 (K): C 178.483 178.483 178.307 0.176 RESID 35 (K): CA 56.904 56.904 56.063 0.841 RESID 35 (K): CB 32.287 32.287 33.751 -1.464 RESID 35 (K): H 8.300 8.300 8.387 -0.087 RESID 36 (R): N 117.933 117.933 124.363 -6.430 RESID 36 (R): HA 3.578 3.578 4.034 -0.456 RESID 36 (R): C 175.738 175.738 176.865 -1.127 RESID 36 (R): CA 59.837 59.837 58.311 1.526 RESID 36 (R): CB 29.821 29.821 30.203 -0.382 RESID 36 (R): H 8.100 8.100 8.984 -0.884 RESID 37 (H): N 111.539 111.539 113.042 -1.503 RESID 37 (H): HA 4.770 4.770 4.755 0.015 RESID 37 (H): C 174.708 174.708 174.634 0.074 RESID 37 (H): CA 55.295 55.295 55.075 0.220 RESID 37 (H): CB 29.599 29.599 30.095 -0.496 RESID 37 (H): H 7.851 7.851 8.525 -0.674 RESID 38 (T): N 121.519 121.519 119.567 1.952 RESID 38 (T): HA 4.535 4.535 4.505 0.030 RESID 38 (T): C 169.861 169.861 172.531 -2.670 RESID 38 (T): CA 60.631 60.631 60.918 -0.287 RESID 38 (T): CB 70.619 70.619 69.142 1.477 RESID 38 (T): H 7.418 7.418 7.639 -0.221 RESID 39 (P): HA 4.233 4.233 4.479 -0.246 RESID 39 (P): C 178.342 178.342 177.788 0.554 RESID 39 (P): CA 62.694 62.694 62.363 0.331 RESID 39 (P): CB 32.187 32.187 32.552 -0.365 RESID 40 (L): N 122.652 122.652 121.231 1.421 RESID 40 (L): HA 3.763 3.763 3.959 -0.196 RESID 40 (L): C 177.273 177.273 178.494 -1.221 RESID 40 (L): CA 57.410 57.410 56.753 0.657 RESID 40 (L): CB 41.635 41.635 40.571 1.064 RESID 40 (L): H 9.039 9.039 8.531 0.508 RESID 41 (S): N 115.534 115.534 116.090 -0.556 RESID 41 (S): HA 3.911 3.911 3.819 0.092 RESID 41 (S): C 175.944 175.944 176.318 -0.374 RESID 41 (S): CA 62.095 62.095 61.380 0.716 RESID 41 (S): H 8.352 8.352 7.968 0.384 RESID 42 (K): N 119.411 119.411 121.689 -2.278 RESID 42 (K): HA 3.944 3.944 4.023 -0.079 RESID 42 (K): C 179.055 179.055 178.995 0.060 RESID 42 (K): CA 59.789 59.789 58.706 1.083 RESID 42 (K): CB 32.204 32.204 31.890 0.314 RESID 42 (K): H 7.710 7.710 7.497 0.213 RESID 43 (L): N 122.133 122.133 116.992 5.141 RESID 43 (L): HA 3.560 3.560 3.925 -0.365 RESID 43 (L): C 177.280 177.280 178.534 -1.254 RESID 43 (L): CA 58.004 58.004 57.008 0.996 RESID 43 (L): CB 42.088 42.088 40.650 1.438 RESID 43 (L): H 6.991 6.991 7.380 -0.389 RESID 44 (M): N 119.066 119.066 120.065 -0.999 RESID 44 (M): HA 3.243 3.243 3.405 -0.162 RESID 44 (M): C 177.827 177.827 177.970 -0.143 RESID 44 (M): CA 59.623 59.623 59.233 0.390 RESID 44 (M): CB 32.771 32.771 32.037 0.734 RESID 44 (M): H 8.264 8.264 8.424 -0.160 RESID 45 (K): N 118.638 118.638 117.557 1.081 RESID 45 (K): HA 3.972 3.972 4.145 -0.173 RESID 45 (K): C 178.769 178.769 178.960 -0.191 RESID 45 (K): CA 59.871 59.871 58.353 1.518 RESID 45 (K): CB 32.637 32.637 31.714 0.923 RESID 45 (K): H 8.276 8.276 8.009 0.267 RESID 46 (A): N 121.840 121.840 123.097 -1.257 RESID 46 (A): HA 4.233 4.233 4.069 0.164 RESID 46 (A): C 180.750 180.750 179.047 1.703 RESID 46 (A): CA 55.038 55.038 55.141 -0.103 RESID 46 (A): CB 18.475 18.475 18.267 0.208 RESID 46 (A): H 7.542 7.542 7.568 -0.026 RESID 47 (Y): N 120.288 120.288 119.793 0.495 RESID 47 (Y): HA 4.069 4.069 4.415 -0.346 RESID 47 (Y): C 176.899 176.899 177.514 -0.615 RESID 47 (Y): CA 62.994 62.994 61.875 1.119 RESID 47 (Y): CB 38.197 38.197 38.765 -0.568 RESID 47 (Y): H 8.847 8.847 8.389 0.458 RESID 48 (C): N 117.129 117.129 115.942 1.187 RESID 48 (C): HA 3.754 3.754 4.074 -0.320 RESID 48 (C): C 177.235 177.235 177.464 -0.229 RESID 48 (C): CA 65.706 65.706 62.157 3.549 RESID 48 (C): CB 26.125 26.125 27.626 -1.501 RESID 48 (C): H 8.366 8.366 7.975 0.391 RESID 49 (E): N 118.750 118.750 121.980 -3.230 RESID 49 (E): HA 4.050 4.050 4.102 -0.052 RESID 49 (E): C 179.244 179.244 178.887 0.357 RESID 49 (E): CA 59.146 59.146 59.228 -0.082 RESID 49 (E): CB 29.547 29.547 29.353 0.194 RESID 49 (E): H 8.287 8.287 8.005 0.282 RESID 50 (R): N 119.692 119.692 116.343 3.349 RESID 50 (R): HA 4.045 4.045 4.250 -0.205 RESID 50 (R): C 178.053 178.053 178.300 -0.247 RESID 50 (R): CA 58.720 58.720 57.845 0.875 RESID 50 (R): CB 30.096 30.096 30.269 -0.173 RESID 50 (R): H 8.022 8.022 8.002 0.020 RESID 51 (Q): N 112.560 112.560 116.653 -4.093 RESID 51 (Q): HA 4.251 4.251 4.315 -0.064 RESID 51 (Q): C 176.189 176.189 176.418 -0.229 RESID 51 (Q): CA 54.707 54.707 54.692 0.015 RESID 51 (Q): CB 30.485 30.485 28.651 1.834 RESID 51 (Q): H 7.757 7.757 7.853 -0.096 RESID 52 (G): N 109.931 109.931 108.214 1.717 RESID 52 (G): C 174.534 174.534 174.426 0.108 RESID 52 (G): CA 46.763 46.763 45.436 1.327 RESID 52 (G): H 7.717 7.717 7.755 -0.038 RESID 53 (L): N 119.090 119.090 119.924 -0.834 RESID 53 (L): HA 4.665 4.665 4.714 -0.049 RESID 53 (L): C 175.849 175.849 175.975 -0.126 RESID 53 (L): CA 52.898 52.898 53.192 -0.294 RESID 53 (L): CB 45.944 45.944 44.936 1.008 RESID 53 (L): H 8.072 8.072 8.352 -0.280 RESID 54 (S): N 114.717 114.717 116.002 -1.285 RESID 54 (S): HA 4.729 4.729 4.640 0.089 RESID 54 (S): C 175.812 175.812 175.555 0.257 RESID 54 (S): CA 56.303 56.303 57.434 -1.131 RESID 54 (S): CB 64.421 64.421 64.825 -0.404 RESID 54 (S): H 8.528 8.528 8.486 0.042 RESID 55 (M): N 126.367 126.367 123.155 3.212 RESID 55 (M): HA 4.308 4.308 4.213 0.095 RESID 55 (M): C 177.479 177.479 176.949 0.530 RESID 55 (M): CA 57.852 57.852 57.732 0.120 RESID 55 (M): CB 32.631 32.631 32.077 0.554 RESID 55 (M): H 9.001 9.001 8.967 0.034 RESID 56 (R): N 114.267 114.267 114.771 -0.504 RESID 56 (R): HA 4.269 4.269 4.265 0.004 RESID 56 (R): C 177.454 177.454 177.877 -0.423 RESID 56 (R): CA 57.480 57.480 57.262 0.218 RESID 56 (R): CB 30.111 30.111 29.761 0.350 RESID 56 (R): H 8.044 8.044 8.192 -0.148 RESID 57 (Q): N 115.692 115.692 116.628 -0.936 RESID 57 (Q): HA 4.440 4.440 4.326 0.114 RESID 57 (Q): C 175.187 175.187 176.106 -0.919 RESID 57 (Q): CA 55.887 55.887 57.473 -1.586 RESID 57 (Q): CB 31.048 31.048 30.163 0.885 RESID 57 (Q): H 7.825 7.825 7.676 0.149 RESID 58 (I): N 115.269 115.269 113.463 1.806 RESID 58 (I): HA 4.967 4.967 5.224 -0.257 RESID 58 (I): C 174.254 174.254 174.471 -0.217 RESID 58 (I): CA 58.963 58.963 58.741 0.222 RESID 58 (I): CB 41.220 41.220 41.483 -0.263 RESID 58 (I): H 7.330 7.330 7.842 -0.512 RESID 59 (R): N 121.193 121.193 118.782 2.411 RESID 59 (R): HA 4.615 4.615 4.868 -0.253 RESID 59 (R): C 173.710 173.710 174.372 -0.662 RESID 59 (R): CA 53.767 53.767 54.593 -0.826 RESID 59 (R): CB 33.272 33.272 34.257 -0.985 RESID 59 (R): H 8.481 8.481 8.408 0.073 RESID 60 (F): N 120.143 120.143 123.298 -3.155 RESID 60 (F): HA 5.312 5.312 4.828 0.484 RESID 60 (F): C 176.008 176.008 175.407 0.601 RESID 60 (F): CA 56.197 56.197 57.392 -1.195 RESID 60 (F): CB 41.686 41.686 40.741 0.945 RESID 60 (F): H 9.077 9.077 9.261 -0.184 RESID 61 (R): N 121.905 121.905 124.397 -2.492 RESID 61 (R): HA 5.215 5.215 5.072 0.143 RESID 61 (R): C 173.746 173.746 173.655 0.091 RESID 61 (R): CA 54.878 54.878 55.473 -0.595 RESID 61 (R): CB 35.959 35.959 34.578 1.381 RESID 61 (R): H 9.557 9.557 9.130 0.427 RESID 62 (F): N 120.262 120.262 126.111 -5.849 RESID 62 (F): HA 5.322 5.322 4.978 0.344 RESID 62 (F): C 175.229 175.229 174.331 0.898 RESID 62 (F): CA 55.932 55.932 57.588 -1.656 RESID 62 (F): CB 41.890 41.890 43.329 -1.439 RESID 62 (F): H 8.993 8.993 9.193 -0.200 RESID 63 (D): N 132.180 132.180 125.779 6.401 RESID 63 (D): HA 4.010 4.010 4.005 0.005 RESID 63 (D): C 175.892 175.892 176.434 -0.542 RESID 63 (D): CA 54.508 54.508 54.652 -0.144 RESID 63 (D): CB 39.233 39.233 40.273 -1.040 RESID 63 (D): H 9.496 9.496 8.622 0.874 RESID 64 (G): N 102.559 102.559 102.872 -0.313 RESID 64 (G): C 173.980 173.980 173.571 0.409 RESID 64 (G): CA 45.237 45.237 45.407 -0.170 RESID 64 (G): H 8.722 8.722 8.797 -0.075 RESID 65 (Q): N 120.799 120.799 118.868 1.931 RESID 65 (Q): HA 4.904 4.904 4.931 -0.027 RESID 65 (Q): C 173.282 173.282 173.205 0.077 RESID 65 (Q): CA 52.237 52.237 51.819 0.418 RESID 65 (Q): CB 30.021 30.021 29.668 0.353 RESID 65 (Q): H 7.878 7.878 7.627 0.251 RESID 66 (P): HA 4.691 4.691 4.739 -0.048 RESID 66 (P): C 176.295 176.295 176.469 -0.174 RESID 66 (P): CA 63.299 63.299 63.266 0.033 RESID 66 (P): CB 32.410 32.410 32.081 0.328 RESID 67 (I): N 119.571 119.571 119.034 0.537 RESID 67 (I): HA 4.399 4.399 4.833 -0.434 RESID 67 (I): C 175.006 175.006 174.987 0.019 RESID 67 (I): CA 60.322 60.322 58.970 1.352 RESID 67 (I): CB 40.314 40.314 40.802 -0.488 RESID 67 (I): H 7.914 7.914 8.765 -0.851 RESID 68 (N): N 123.953 123.953 117.247 6.706 RESID 68 (N): HA 4.976 4.976 5.060 -0.084 RESID 68 (N): C 175.971 175.971 175.631 0.340 RESID 68 (N): CA 51.994 51.994 52.012 -0.018 RESID 68 (N): CB 41.074 41.074 42.200 -1.126 RESID 68 (N): H 9.208 9.208 8.613 0.595 RESID 69 (E): N 120.143 120.143 118.481 1.662 RESID 69 (E): HA 3.741 3.741 3.981 -0.240 RESID 69 (E): C 175.838 175.838 176.659 -0.821 RESID 69 (E): CA 59.799 59.799 58.940 0.859 RESID 69 (E): CB 30.629 30.629 29.507 1.122 RESID 69 (E): H 9.077 9.077 8.835 0.242 RESID 70 (T): N 102.126 102.126 111.441 -9.315 RESID 70 (T): HA 4.158 4.158 4.318 -0.160 RESID 70 (T): C 175.613 175.613 173.683 1.930 RESID 70 (T): CA 61.574 61.574 60.834 0.740 RESID 70 (T): CB 69.309 69.309 68.267 1.042 RESID 70 (T): H 7.237 7.237 7.818 -0.581 RESID 71 (D): N 123.257 123.257 120.878 2.379 RESID 71 (D): HA 4.723 4.723 4.791 -0.068 RESID 71 (D): C 175.050 175.050 174.640 0.410 RESID 71 (D): CA 55.242 55.242 52.802 2.440 RESID 71 (D): CB 42.034 42.034 42.969 -0.935 RESID 71 (D): H 7.545 7.545 7.472 0.073 RESID 72 (T): N 108.703 108.703 108.165 0.538 RESID 72 (T): HA 5.040 5.040 4.798 0.242 RESID 72 (T): C 173.366 173.366 173.897 -0.531 RESID 72 (T): CA 57.480 57.480 57.469 0.011 RESID 72 (T): CB 69.394 69.394 71.361 -1.967 RESID 72 (T): H 7.416 7.416 8.067 -0.651 RESID 73 (P): HA 4.207 4.207 4.244 -0.037 RESID 73 (P): C 178.772 178.772 177.015 1.757 RESID 73 (P): CA 65.600 65.600 64.733 0.867 RESID 73 (P): CB 32.155 32.155 31.587 0.568 RESID 74 (A): N 116.924 116.924 120.463 -3.539 RESID 74 (A): HA 4.028 4.028 4.240 -0.212 RESID 74 (A): C 181.479 181.479 179.112 2.367 RESID 74 (A): CA 54.630 54.630 53.458 1.172 RESID 74 (A): CB 18.428 18.428 18.387 0.041 RESID 74 (A): H 8.296 8.296 8.032 0.264 RESID 75 (Q): N 120.198 120.198 118.138 2.060 RESID 75 (Q): HA 3.989 3.989 4.156 -0.167 RESID 75 (Q): C 177.971 177.971 178.148 -0.177 RESID 75 (Q): CA 58.460 58.460 58.071 0.389 RESID 75 (Q): CB 28.722 28.722 29.216 -0.494 RESID 75 (Q): H 7.978 7.978 7.614 0.364 RESID 76 (L): N 116.933 116.933 113.939 2.994 RESID 76 (L): HA 4.327 4.327 4.589 -0.262 RESID 76 (L): C 174.709 174.709 176.079 -1.370 RESID 76 (L): CA 54.373 54.373 54.494 -0.121 RESID 76 (L): CB 42.176 42.176 42.174 0.002 RESID 76 (L): H 7.407 7.407 7.335 0.072 RESID 77 (E): N 114.084 114.084 116.679 -2.595 RESID 77 (E): HA 3.802 3.802 3.970 -0.168 RESID 77 (E): C 176.036 176.036 175.346 0.690 RESID 77 (E): CA 57.246 57.246 56.957 0.289 RESID 77 (E): CB 26.480 26.480 27.199 -0.719 RESID 77 (E): H 7.692 7.692 8.009 -0.317 RESID 78 (M): N 116.523 116.523 120.165 -3.642 RESID 78 (M): HA 4.210 4.210 4.420 -0.209 RESID 78 (M): C 175.182 175.182 175.768 -0.586 RESID 78 (M): CA 56.863 56.863 56.176 0.687 RESID 78 (M): CB 34.776 34.776 33.887 0.889 RESID 78 (M): H 7.794 7.794 8.454 -0.660 RESID 79 (E): N 121.947 121.947 125.217 -3.270 RESID 79 (E): HA 4.491 4.491 4.412 0.079 RESID 79 (E): C 174.576 174.576 175.389 -0.813 RESID 79 (E): CA 53.549 53.549 54.670 -1.121 RESID 79 (E): CB 33.202 33.202 32.066 1.136 RESID 79 (E): H 9.387 9.387 8.718 0.669 RESID 80 (D): N 118.098 118.098 121.679 -3.581 RESID 80 (D): HA 4.526 4.526 4.660 -0.134 RESID 80 (D): C 177.424 177.424 176.244 1.180 RESID 80 (D): CA 56.902 56.902 54.679 2.223 RESID 80 (D): CB 41.911 41.911 41.237 0.674 RESID 80 (D): H 8.471 8.471 8.507 -0.036 RESID 81 (E): N 116.425 116.425 116.404 0.021 RESID 81 (E): HA 3.713 3.713 3.873 -0.160 RESID 81 (E): C 175.549 175.549 175.312 0.237 RESID 81 (E): CA 58.291 58.291 58.126 0.165 RESID 81 (E): CB 26.258 26.258 28.565 -2.307 RESID 81 (E): H 9.510 9.510 8.907 0.603 RESID 82 (D): N 120.671 120.671 119.002 1.669 RESID 82 (D): HA 4.866 4.866 4.783 0.083 RESID 82 (D): C 174.496 174.496 175.154 -0.658 RESID 82 (D): CA 55.881 55.881 54.262 1.619 RESID 82 (D): CB 42.038 42.038 42.977 -0.939 RESID 82 (D): H 8.025 8.025 7.703 0.322 RESID 83 (T): N 113.661 113.661 116.003 -2.342 RESID 83 (T): HA 5.183 5.183 5.408 -0.225 RESID 83 (T): C 174.030 174.030 174.028 0.002 RESID 83 (T): CA 62.228 62.228 61.085 1.143 RESID 83 (T): CB 71.495 71.495 70.921 0.574 RESID 83 (T): H 8.430 8.430 8.316 0.114 RESID 84 (I): N 127.249 127.249 126.384 0.865 RESID 84 (I): HA 4.548 4.548 4.474 0.074 RESID 84 (I): C 173.653 173.653 174.319 -0.666 RESID 84 (I): CA 60.477 60.477 60.284 0.193 RESID 84 (I): CB 40.992 40.992 39.848 1.144 RESID 84 (I): H 9.469 9.469 9.233 0.236 RESID 85 (D): N 126.432 126.432 129.018 -2.586 RESID 85 (D): HA 5.306 5.306 5.230 0.076 RESID 85 (D): C 174.862 174.862 175.177 -0.315 RESID 85 (D): CA 54.132 54.132 53.564 0.568 RESID 85 (D): CB 44.907 44.907 42.048 2.859 RESID 85 (D): H 9.018 9.018 9.057 -0.039 RESID 86 (V): N 118.699 118.699 122.125 -3.426 RESID 86 (V): HA 4.692 4.692 4.709 -0.017 RESID 86 (V): C 174.851 174.851 174.336 0.515 RESID 86 (V): CA 60.109 60.109 60.684 -0.575 RESID 86 (V): CB 34.234 34.234 33.259 0.975 RESID 86 (V): H 7.797 7.797 8.351 -0.554 RESID 87 (F): N 124.649 124.649 125.533 -0.884 RESID 87 (F): HA 4.696 4.696 4.830 -0.134 RESID 87 (F): C 174.190 174.190 174.053 0.137 RESID 87 (F): CA 56.195 56.195 56.069 0.126 RESID 87 (F): CB 42.049 42.049 42.860 -0.811 RESID 87 (F): H 8.671 8.671 8.773 -0.102 RESID 88 (Q): N 121.567 121.567 119.306 2.261 RESID 88 (Q): HA 4.624 4.624 4.928 -0.304 RESID 88 (Q): C 175.350 175.350 176.252 -0.902 RESID 88 (Q): CA 55.415 55.415 55.304 0.111 RESID 88 (Q): CB 29.947 29.947 29.628 0.319 RESID 88 (Q): H 8.655 8.655 8.695 -0.040 RESID 89 (Q): N 123.164 123.164 125.495 -2.331 RESID 89 (Q): HA 4.313 4.313 4.565 -0.252 RESID 89 (Q): C 175.364 175.364 174.435 0.929 RESID 89 (Q): CA 55.713 55.713 55.276 0.437 RESID 89 (Q): CB 29.759 29.759 28.260 1.499 RESID 89 (Q): H 8.347 8.347 8.468 -0.121 RESID 90 (Q): N 123.131 123.131 117.712 5.419 RESID 90 (Q): HA 4.255 4.255 4.585 -0.330 RESID 90 (Q): C 176.156 176.156 176.053 0.103 RESID 90 (Q): CA 56.220 56.220 55.296 0.924 RESID 90 (Q): CB 29.587 29.587 29.228 0.359 RESID 90 (Q): H 8.705 8.705 7.406 1.299 RESID 91 (T): N 115.767 115.767 117.982 -2.215 RESID 91 (T): HA 4.355 4.355 4.255 0.100 RESID 91 (T): C 174.980 174.980 175.574 -0.594 RESID 91 (T): CA 62.013 62.013 63.095 -1.082 RESID 91 (T): CB 69.846 69.846 69.087 0.759 RESID 91 (T): H 8.359 8.359 8.358 0.001 RESID 92 (G): N 111.903 111.903 107.465 4.438 RESID 92 (G): C 173.616 173.616 173.223 0.393 RESID 92 (G): CA 45.293 45.293 44.381 0.912 RESID 92 (G): H 8.527 8.527 7.665 0.862 N HA C CA CB H RESID 3 (D): -1.298 -0.055 0.551 -0.449 2.286 -0.451 RESID 4 (E): 6.805 -0.196 -0.473 -0.784 -0.014 0.269 RESID 5 (K): 3.429 -0.157 -2.017 -2.844 0.936 0.542 RESID 6 (P): ----- -0.133 0.699 0.823 -0.158 ----- RESID 7 (K): 6.972 0.340 1.183 -0.214 2.205 0.131 RESID 8 (E): 2.887 0.203 0.047 -1.788 1.430 0.047 RESID 9 (G): -2.469 ----- 0.352 0.405 ----- 0.160 RESID 10 (V): -3.886 -0.252 2.237 0.548 0.688 0.234 RESID 11 (K): -1.375 -0.248 1.471 0.192 -0.866 0.211 RESID 12 (T): 2.971 -0.166 0.633 -0.111 0.406 -0.037 RESID 13 (E): 1.229 -0.007 0.678 -0.929 0.208 0.148 RESID 14 (N): -0.274 0.112 0.468 0.098 -0.048 -0.004 RESID 15 (N): 1.639 -0.042 0.078 0.676 -0.162 0.765 RESID 16 (D): 0.049 -0.033 0.826 -0.359 1.737 -0.373 RESID 17 (H): -1.770 -0.480 1.441 3.084 -0.481 0.066 RESID 18 (I): 0.542 -0.080 -1.639 0.879 0.246 -0.008 RESID 19 (N): 3.036 0.058 0.045 -0.234 0.060 0.525 RESID 20 (L): 0.384 0.326 0.639 -1.187 1.153 -0.335 RESID 21 (K): -3.997 -0.264 0.319 0.127 -1.444 -0.534 RESID 22 (V): -4.214 0.474 1.704 -0.039 -1.018 -0.186 RESID 23 (A): 3.028 0.057 0.916 0.645 -1.403 0.278 RESID 24 (G): -0.174 ----- 0.667 0.308 ----- -0.417 RESID 25 (Q): -1.707 0.194 -0.757 0.195 0.348 0.597 RESID 26 (D): -1.077 -0.048 -0.136 -0.730 -0.872 0.568 RESID 27 (G): 1.964 ----- -0.021 0.062 ----- -0.103 RESID 28 (S): -1.458 -0.036 1.283 -1.429 0.427 -0.004 RESID 29 (V): -3.370 -0.476 1.137 1.239 -0.551 0.279 RESID 30 (V): 1.077 -0.095 0.875 0.333 -2.085 -0.726 RESID 31 (Q): 3.124 0.613 0.986 0.461 -0.288 0.353 RESID 32 (F): -2.039 -0.268 -0.775 1.174 1.495 0.369 RESID 33 (K): 2.094 -0.004 0.645 -0.188 -0.508 -0.049 RESID 34 (I): 5.409 0.193 -0.419 1.059 0.355 0.419 RESID 35 (K): 4.077 -0.143 0.176 0.841 -1.464 -0.087 RESID 36 (R): -6.430 -0.456 -1.127 1.526 -0.382 -0.884 RESID 37 (H): -1.503 0.015 0.074 0.220 -0.496 -0.674 RESID 38 (T): 1.952 0.030 -2.670 -0.287 1.477 -0.221 RESID 39 (P): ----- -0.246 0.554 0.331 -0.365 ----- RESID 40 (L): 1.421 -0.196 -1.221 0.657 1.064 0.508 RESID 41 (S): -0.556 0.092 -0.374 0.716 ----- 0.384 RESID 42 (K): -2.278 -0.079 0.060 1.083 0.314 0.213 RESID 43 (L): 5.141 -0.365 -1.254 0.996 1.438 -0.389 RESID 44 (M): -0.999 -0.162 -0.143 0.390 0.734 -0.160 RESID 45 (K): 1.081 -0.173 -0.191 1.518 0.923 0.267 RESID 46 (A): -1.257 0.164 1.703 -0.103 0.208 -0.026 RESID 47 (Y): 0.495 -0.346 -0.615 1.119 -0.568 0.458 RESID 48 (C): 1.187 -0.320 -0.229 3.549 -1.501 0.391 RESID 49 (E): -3.230 -0.052 0.357 -0.082 0.194 0.282 RESID 50 (R): 3.349 -0.205 -0.247 0.875 -0.173 0.020 RESID 51 (Q): -4.093 -0.064 -0.229 0.015 1.834 -0.096 RESID 52 (G): 1.717 ----- 0.108 1.327 ----- -0.038 RESID 53 (L): -0.834 -0.049 -0.126 -0.294 1.008 -0.280 RESID 54 (S): -1.285 0.089 0.257 -1.131 -0.404 0.042 RESID 55 (M): 3.212 0.095 0.530 0.120 0.554 0.034 RESID 56 (R): -0.504 0.004 -0.423 0.218 0.350 -0.148 RESID 57 (Q): -0.936 0.114 -0.919 -1.586 0.885 0.149 RESID 58 (I): 1.806 -0.257 -0.217 0.222 -0.263 -0.512 RESID 59 (R): 2.411 -0.253 -0.662 -0.826 -0.985 0.073 RESID 60 (F): -3.155 0.484 0.601 -1.195 0.945 -0.184 RESID 61 (R): -2.492 0.143 0.091 -0.595 1.381 0.427 RESID 62 (F): -5.849 0.344 0.898 -1.656 -1.439 -0.200 RESID 63 (D): 6.401 0.005 -0.542 -0.144 -1.040 0.874 RESID 64 (G): -0.313 ----- 0.409 -0.170 ----- -0.075 RESID 65 (Q): 1.931 -0.027 0.077 0.418 0.353 0.251 RESID 66 (P): ----- -0.048 -0.174 0.033 0.328 ----- RESID 67 (I): 0.537 -0.434 0.019 1.352 -0.488 -0.851 RESID 68 (N): 6.706 -0.084 0.340 -0.018 -1.126 0.595 RESID 69 (E): 1.662 -0.240 -0.821 0.859 1.122 0.242 RESID 70 (T): -9.315 -0.160 1.930 0.740 1.042 -0.581 RESID 71 (D): 2.379 -0.068 0.410 2.440 -0.935 0.073 RESID 72 (T): 0.538 0.242 -0.531 0.011 -1.967 -0.651 RESID 73 (P): ----- -0.037 1.757 0.867 0.568 ----- RESID 74 (A): -3.539 -0.212 2.367 1.172 0.041 0.264 RESID 75 (Q): 2.060 -0.167 -0.177 0.389 -0.494 0.364 RESID 76 (L): 2.994 -0.262 -1.370 -0.121 0.002 0.072 RESID 77 (E): -2.595 -0.168 0.690 0.289 -0.719 -0.317 RESID 78 (M): -3.642 -0.209 -0.586 0.687 0.889 -0.660 RESID 79 (E): -3.270 0.079 -0.813 -1.121 1.136 0.669 RESID 80 (D): -3.581 -0.134 1.180 2.223 0.674 -0.036 RESID 81 (E): 0.021 -0.160 0.237 0.165 -2.307 0.603 RESID 82 (D): 1.669 0.083 -0.658 1.619 -0.939 0.322 RESID 83 (T): -2.342 -0.225 0.002 1.143 0.574 0.114 RESID 84 (I): 0.865 0.074 -0.666 0.193 1.144 0.236 RESID 85 (D): -2.586 0.076 -0.315 0.568 2.859 -0.039 RESID 86 (V): -3.426 -0.017 0.515 -0.575 0.975 -0.554 RESID 87 (F): -0.884 -0.134 0.137 0.126 -0.811 -0.102 RESID 88 (Q): 2.261 -0.304 -0.902 0.111 0.319 -0.040 RESID 89 (Q): -2.331 -0.252 0.929 0.437 1.499 -0.121 RESID 90 (Q): 5.419 -0.330 0.103 0.924 0.359 1.299 RESID 91 (T): -2.215 0.100 -0.594 -1.082 0.759 0.001 RESID 92 (G): 4.438 ----- 0.393 0.912 ----- 0.862 DATA CS_STAT_INFO N RMS: 3.125 ppm Count: 87 Average Difference: -0.139 +/- 3.140 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 97 Average Difference: 0.038 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.894 ppm Count: 91 Average Difference: -0.133 +/- 0.889 ppm DATA CS_STAT_INFO CA RMS: 1.021 ppm Count: 91 Average Difference: -0.264 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 1.040 ppm Count: 84 Average Difference: -0.154 +/- 1.034 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 87 Average Difference: -0.056 +/- 0.406 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.357 124.357 126.576 -2.219 RESID 2 (A): HA 4.216 4.216 4.193 0.023 RESID 2 (A): C 177.451 177.451 178.267 -0.816 RESID 2 (A): CA 52.851 52.851 53.781 -0.930 RESID 2 (A): CB 19.301 19.301 18.552 0.749 RESID 2 (A): H 8.017 8.017 8.301 -0.284 RESID 3 (D): N 119.185 119.185 116.683 2.502 RESID 3 (D): HA 4.542 4.542 4.541 0.001 RESID 3 (D): C 176.037 176.037 175.727 0.310 RESID 3 (D): CA 54.302 54.302 54.365 -0.064 RESID 3 (D): CB 41.156 41.156 39.822 1.334 RESID 3 (D): H 8.240 8.240 8.530 -0.290 RESID 4 (E): N 121.096 121.096 119.247 1.849 RESID 4 (E): HA 4.231 4.231 4.270 -0.039 RESID 4 (E): C 176.194 176.194 177.095 -0.901 RESID 4 (E): CA 56.263 56.263 56.459 -0.196 RESID 4 (E): CB 30.430 30.430 29.702 0.728 RESID 4 (E): H 8.208 8.208 7.519 0.689 RESID 5 (K): N 123.984 123.984 118.352 5.632 RESID 5 (K): HA 4.385 4.385 4.413 -0.028 RESID 5 (K): C 174.358 174.358 175.245 -0.887 RESID 5 (K): CA 54.128 54.128 56.747 -2.619 RESID 5 (K): CB 32.221 32.221 31.079 1.142 RESID 5 (K): H 8.327 8.327 7.479 0.848 RESID 6 (P): HA 4.381 4.381 4.570 -0.189 RESID 6 (P): C 176.951 176.951 175.970 0.981 RESID 6 (P): CA 63.660 63.660 62.532 1.128 RESID 6 (P): CB 32.022 32.022 31.694 0.328 RESID 7 (K): N 122.482 122.482 123.226 -0.744 RESID 7 (K): HA 4.222 4.222 4.466 -0.244 RESID 7 (K): C 176.743 176.743 176.273 0.470 RESID 7 (K): CA 56.395 56.395 54.952 1.443 RESID 7 (K): CB 32.923 32.923 30.953 1.970 RESID 7 (K): H 8.534 8.534 8.427 0.107 RESID 8 (E): N 122.135 122.135 119.598 2.537 RESID 8 (E): HA 4.228 4.228 4.408 -0.180 RESID 8 (E): C 176.850 176.850 176.636 0.214 RESID 8 (E): CA 56.473 56.473 55.914 0.559 RESID 8 (E): CB 30.307 30.307 29.067 1.240 RESID 8 (E): H 8.496 8.496 7.604 0.892 RESID 9 (G): N 110.369 110.369 109.109 1.260 RESID 9 (G): C 173.903 173.903 173.545 0.358 RESID 9 (G): CA 45.244 45.244 45.367 -0.123 RESID 9 (G): H 8.479 8.479 8.461 0.018 RESID 10 (V): N 119.650 119.650 118.485 1.165 RESID 10 (V): HA 4.066 4.066 4.498 -0.432 RESID 10 (V): C 176.228 176.228 174.239 1.989 RESID 10 (V): CA 62.286 62.286 60.421 1.865 RESID 10 (V): CB 32.727 32.727 33.833 -1.106 RESID 10 (V): H 7.990 7.990 8.020 -0.030 RESID 11 (K): N 126.003 126.003 126.317 -0.314 RESID 11 (K): HA 4.389 4.389 4.779 -0.390 RESID 11 (K): C 176.694 176.694 174.993 1.701 RESID 11 (K): CA 56.141 56.141 54.656 1.485 RESID 11 (K): CB 32.958 32.958 33.348 -0.390 RESID 11 (K): H 8.543 8.543 8.333 0.210 RESID 12 (T): N 116.466 116.466 115.760 0.706 RESID 12 (T): HA 4.262 4.262 4.453 -0.191 RESID 12 (T): C 174.495 174.495 174.026 0.469 RESID 12 (T): CA 61.914 61.914 60.794 1.120 RESID 12 (T): CB 69.737 69.737 71.594 -1.857 RESID 12 (T): H 8.269 8.269 9.257 -0.988 RESID 13 (E): N 123.263 123.263 119.676 3.587 RESID 13 (E): HA 4.260 4.260 4.047 0.213 RESID 13 (E): C 175.984 175.984 174.946 1.038 RESID 13 (E): CA 56.475 56.475 57.473 -0.998 RESID 13 (E): CB 30.476 30.476 28.167 2.309 RESID 13 (E): H 8.520 8.520 8.611 -0.091 RESID 14 (N): N 120.049 120.049 118.724 1.325 RESID 14 (N): HA 4.922 4.922 4.814 0.108 RESID 14 (N): C 174.762 174.762 173.241 1.521 RESID 14 (N): CA 52.976 52.976 53.459 -0.483 RESID 14 (N): CB 38.747 38.747 39.781 -1.034 RESID 14 (N): H 8.544 8.544 8.226 0.318 RESID 15 (N): N 120.520 120.520 122.248 -1.728 RESID 15 (N): HA 4.638 4.638 4.882 -0.244 RESID 15 (N): C 174.866 174.866 174.476 0.390 RESID 15 (N): CA 53.310 53.310 53.098 0.212 RESID 15 (N): CB 39.038 39.038 39.610 -0.572 RESID 15 (N): H 8.640 8.640 8.641 -0.001 RESID 16 (D): N 119.777 119.777 125.076 -5.299 RESID 16 (D): HA 4.560 4.560 4.726 -0.166 RESID 16 (D): C 175.853 175.853 174.804 1.049 RESID 16 (D): CA 54.473 54.473 54.285 0.188 RESID 16 (D): CB 40.958 40.958 39.506 1.452 RESID 16 (D): H 8.351 8.351 8.323 0.028 RESID 17 (H): N 117.026 117.026 119.843 -2.817 RESID 17 (H): HA 4.814 4.814 5.152 -0.338 RESID 17 (H): C 174.959 174.959 173.773 1.186 RESID 17 (H): CA 57.197 57.197 54.409 2.788 RESID 17 (H): CB 32.020 32.020 32.424 -0.404 RESID 17 (H): H 8.181 8.181 8.092 0.089 RESID 18 (I): N 117.742 117.742 116.204 1.538 RESID 18 (I): HA 4.597 4.597 4.753 -0.156 RESID 18 (I): C 172.756 172.756 174.090 -1.334 RESID 18 (I): CA 59.776 59.776 58.705 1.071 RESID 18 (I): CB 42.222 42.222 41.980 0.242 RESID 18 (I): H 9.123 9.123 8.739 0.385 RESID 19 (N): N 122.452 122.452 121.266 1.186 RESID 19 (N): HA 5.438 5.438 5.356 0.082 RESID 19 (N): C 174.654 174.654 174.520 0.134 RESID 19 (N): CA 52.270 52.270 52.216 0.054 RESID 19 (N): CB 40.286 40.286 39.664 0.622 RESID 19 (N): H 8.999 8.999 8.444 0.555 RESID 20 (L): N 123.320 123.320 124.243 -0.923 RESID 20 (L): HA 5.076 5.076 4.978 0.098 RESID 20 (L): C 175.761 175.761 176.219 -0.458 RESID 20 (L): CA 52.915 52.915 53.165 -0.250 RESID 20 (L): CB 46.773 46.773 42.744 4.029 RESID 20 (L): H 9.035 9.035 8.857 0.178 RESID 21 (K): N 120.598 120.598 125.264 -4.666 RESID 21 (K): HA 4.879 4.879 5.087 -0.208 RESID 21 (K): C 175.198 175.198 174.937 0.261 RESID 21 (K): CA 55.039 55.039 54.934 0.105 RESID 21 (K): CB 34.531 34.531 35.694 -1.163 RESID 21 (K): H 8.638 8.638 9.310 -0.672 RESID 22 (V): N 121.555 121.555 125.644 -4.089 RESID 22 (V): HA 4.888 4.888 4.198 0.690 RESID 22 (V): C 175.437 175.437 173.701 1.736 RESID 22 (V): CA 61.217 61.217 61.230 -0.013 RESID 22 (V): CB 32.552 32.552 33.499 -0.947 RESID 22 (V): H 9.184 9.184 9.300 -0.116 RESID 23 (A): N 133.027 133.027 130.214 2.813 RESID 23 (A): HA 5.249 5.249 4.891 0.358 RESID 23 (A): C 176.917 176.917 175.693 1.224 RESID 23 (A): CA 50.781 50.781 50.157 0.624 RESID 23 (A): CB 21.085 21.085 22.005 -0.920 RESID 23 (A): H 9.295 9.295 8.915 0.380 RESID 24 (G): N 109.945 109.945 110.302 -0.357 RESID 24 (G): C 175.915 175.915 175.244 0.671 RESID 24 (G): CA 43.805 43.805 43.532 0.273 RESID 24 (G): H 8.617 8.617 8.695 -0.078 RESID 25 (Q): N 120.801 120.801 124.118 -3.317 RESID 25 (Q): HA 4.149 4.149 3.994 0.155 RESID 25 (Q): C 175.932 175.932 176.624 -0.692 RESID 25 (Q): CA 57.766 57.766 57.422 0.343 RESID 25 (Q): CB 28.730 28.730 28.330 0.400 RESID 25 (Q): H 9.023 9.023 8.144 0.879 RESID 26 (D): N 116.965 116.965 118.189 -1.224 RESID 26 (D): HA 4.492 4.492 4.568 -0.076 RESID 26 (D): C 176.827 176.827 176.977 -0.150 RESID 26 (D): CA 53.178 53.178 53.978 -0.800 RESID 26 (D): CB 40.072 40.072 41.103 -1.031 RESID 26 (D): H 8.293 8.293 7.769 0.524 RESID 27 (G): N 108.378 108.378 106.682 1.696 RESID 27 (G): C 174.270 174.270 174.626 -0.356 RESID 27 (G): CA 45.234 45.234 45.114 0.120 RESID 27 (G): H 7.894 7.894 8.014 -0.120 RESID 28 (S): N 116.942 116.942 118.998 -2.056 RESID 28 (S): HA 4.325 4.325 4.592 -0.267 RESID 28 (S): C 174.488 174.488 173.329 1.159 RESID 28 (S): CA 58.470 58.470 59.299 -0.829 RESID 28 (S): CB 63.794 63.794 62.874 0.920 RESID 28 (S): H 8.016 8.016 8.069 -0.053 RESID 29 (V): N 122.579 122.579 127.096 -4.517 RESID 29 (V): HA 4.949 4.949 5.236 -0.287 RESID 29 (V): C 175.460 175.460 174.889 0.571 RESID 29 (V): CA 61.963 61.963 60.956 1.007 RESID 29 (V): CB 35.098 35.098 35.430 -0.332 RESID 29 (V): H 8.596 8.596 8.237 0.359 RESID 30 (V): N 127.346 127.346 125.362 1.984 RESID 30 (V): HA 4.338 4.338 4.468 -0.130 RESID 30 (V): C 174.278 174.278 173.819 0.459 RESID 30 (V): CA 60.940 60.940 60.398 0.542 RESID 30 (V): CB 34.937 34.937 37.097 -2.160 RESID 30 (V): H 8.616 8.616 9.396 -0.780 RESID 31 (Q): N 125.275 125.275 121.911 3.364 RESID 31 (Q): HA 5.187 5.187 4.598 0.589 RESID 31 (Q): C 174.809 174.809 173.829 0.980 RESID 31 (Q): CA 55.144 55.144 54.463 0.681 RESID 31 (Q): CB 31.136 31.136 31.343 -0.207 RESID 31 (Q): H 8.509 8.509 8.197 0.312 RESID 32 (F): N 121.076 121.076 123.743 -2.667 RESID 32 (F): HA 4.691 4.691 4.902 -0.211 RESID 32 (F): C 173.581 173.581 174.442 -0.861 RESID 32 (F): CA 57.443 57.443 56.197 1.246 RESID 32 (F): CB 44.791 44.791 43.097 1.694 RESID 32 (F): H 9.092 9.092 8.601 0.491 RESID 33 (K): N 122.799 122.799 122.568 0.231 RESID 33 (K): HA 5.322 5.322 4.995 0.327 RESID 33 (K): C 176.085 176.085 175.673 0.412 RESID 33 (K): CA 55.498 55.498 55.768 -0.270 RESID 33 (K): CB 33.944 33.944 33.898 0.047 RESID 33 (K): H 8.492 8.492 8.503 -0.011 RESID 34 (I): N 122.657 122.657 118.806 3.851 RESID 34 (I): HA 4.828 4.828 4.708 0.120 RESID 34 (I): C 173.499 173.499 174.290 -0.791 RESID 34 (I): CA 59.376 59.376 58.526 0.850 RESID 34 (I): CB 42.330 42.330 42.276 0.054 RESID 34 (I): H 8.992 8.992 8.910 0.082 RESID 35 (K): N 124.059 124.059 120.127 3.932 RESID 35 (K): HA 4.445 4.445 4.541 -0.096 RESID 35 (K): C 178.483 178.483 178.309 0.174 RESID 35 (K): CA 56.904 56.904 56.445 0.459 RESID 35 (K): CB 32.287 32.287 33.429 -1.142 RESID 35 (K): H 8.300 8.300 8.367 -0.067 RESID 36 (R): N 117.933 117.933 124.207 -6.274 RESID 36 (R): HA 3.578 3.578 4.019 -0.441 RESID 36 (R): C 175.738 175.738 176.686 -0.948 RESID 36 (R): CA 59.837 59.837 58.998 0.839 RESID 36 (R): CB 29.821 29.821 30.347 -0.526 RESID 36 (R): H 8.100 8.100 9.053 -0.953 RESID 37 (H): N 111.539 111.539 113.346 -1.807 RESID 37 (H): HA 4.770 4.770 4.712 0.058 RESID 37 (H): C 174.708 174.708 174.535 0.173 RESID 37 (H): CA 55.295 55.295 55.769 -0.474 RESID 37 (H): CB 29.599 29.599 29.746 -0.147 RESID 37 (H): H 7.851 7.851 8.303 -0.452 RESID 38 (T): N 121.519 121.519 119.485 2.034 RESID 38 (T): HA 4.535 4.535 4.549 -0.014 RESID 38 (T): C 169.861 169.861 172.796 -2.935 RESID 38 (T): CA 60.631 60.631 61.224 -0.593 RESID 38 (T): CB 70.619 70.619 69.577 1.042 RESID 38 (T): H 7.418 7.418 7.738 -0.320 RESID 39 (P): HA 4.233 4.233 4.506 -0.273 RESID 39 (P): C 178.342 178.342 177.811 0.531 RESID 39 (P): CA 62.694 62.694 62.445 0.249 RESID 39 (P): CB 32.187 32.187 32.522 -0.335 RESID 40 (L): N 122.652 122.652 122.728 -0.076 RESID 40 (L): HA 3.763 3.763 3.943 -0.180 RESID 40 (L): C 177.273 177.273 178.573 -1.300 RESID 40 (L): CA 57.410 57.410 56.736 0.674 RESID 40 (L): CB 41.635 41.635 40.697 0.938 RESID 40 (L): H 9.039 9.039 8.467 0.572 RESID 41 (S): N 115.534 115.534 115.582 -0.048 RESID 41 (S): HA 3.911 3.911 3.788 0.123 RESID 41 (S): C 175.944 175.944 176.141 -0.197 RESID 41 (S): CA 62.095 62.095 62.027 0.068 RESID 41 (S): H 8.352 8.352 7.916 0.436 RESID 42 (K): N 119.411 119.411 120.227 -0.816 RESID 42 (K): HA 3.944 3.944 3.985 -0.041 RESID 42 (K): C 179.055 179.055 178.976 0.079 RESID 42 (K): CA 59.789 59.789 59.123 0.666 RESID 42 (K): CB 32.204 32.204 32.087 0.116 RESID 42 (K): H 7.710 7.710 7.537 0.173 RESID 43 (L): N 122.133 122.133 117.089 5.044 RESID 43 (L): HA 3.560 3.560 3.925 -0.365 RESID 43 (L): C 177.280 177.280 178.623 -1.343 RESID 43 (L): CA 58.004 58.004 57.121 0.883 RESID 43 (L): CB 42.088 42.088 40.487 1.601 RESID 43 (L): H 6.991 6.991 7.337 -0.346 RESID 44 (M): N 119.066 119.066 120.136 -1.070 RESID 44 (M): HA 3.243 3.243 3.503 -0.260 RESID 44 (M): C 177.827 177.827 178.469 -0.642 RESID 44 (M): CA 59.623 59.623 59.642 -0.019 RESID 44 (M): CB 32.771 32.771 31.751 1.020 RESID 44 (M): H 8.264 8.264 8.392 -0.128 RESID 45 (K): N 118.638 118.638 117.834 0.804 RESID 45 (K): HA 3.972 3.972 4.155 -0.183 RESID 45 (K): C 178.769 178.769 179.034 -0.265 RESID 45 (K): CA 59.871 59.871 58.390 1.481 RESID 45 (K): CB 32.637 32.637 31.579 1.058 RESID 45 (K): H 8.276 8.276 8.105 0.171 RESID 46 (A): N 121.840 121.840 123.872 -2.032 RESID 46 (A): HA 4.233 4.233 4.180 0.053 RESID 46 (A): C 180.750 180.750 179.481 1.269 RESID 46 (A): CA 55.038 55.038 55.017 0.021 RESID 46 (A): CB 18.475 18.475 18.347 0.128 RESID 46 (A): H 7.542 7.542 7.679 -0.137 RESID 47 (Y): N 120.288 120.288 119.801 0.487 RESID 47 (Y): HA 4.069 4.069 4.424 -0.355 RESID 47 (Y): C 176.899 176.899 177.745 -0.846 RESID 47 (Y): CA 62.994 62.994 62.160 0.834 RESID 47 (Y): CB 38.197 38.197 38.617 -0.420 RESID 47 (Y): H 8.847 8.847 8.458 0.389 RESID 48 (C): N 117.129 117.129 117.284 -0.155 RESID 48 (C): HA 3.754 3.754 3.860 -0.106 RESID 48 (C): C 177.235 177.235 177.035 0.200 RESID 48 (C): CA 65.706 65.706 64.428 1.278 RESID 48 (C): CB 26.125 26.125 27.821 -1.696 RESID 48 (C): H 8.366 8.366 8.138 0.228 RESID 49 (E): N 118.750 118.750 119.581 -0.831 RESID 49 (E): HA 4.050 4.050 3.991 0.059 RESID 49 (E): C 179.244 179.244 178.754 0.490 RESID 49 (E): CA 59.146 59.146 59.161 -0.015 RESID 49 (E): CB 29.547 29.547 29.521 0.026 RESID 49 (E): H 8.287 8.287 8.377 -0.090 RESID 50 (R): N 119.692 119.692 116.615 3.077 RESID 50 (R): HA 4.045 4.045 4.202 -0.157 RESID 50 (R): C 178.053 178.053 178.167 -0.114 RESID 50 (R): CA 58.720 58.720 57.739 0.981 RESID 50 (R): CB 30.096 30.096 30.198 -0.102 RESID 50 (R): H 8.022 8.022 8.067 -0.045 RESID 51 (Q): N 112.560 112.560 117.049 -4.489 RESID 51 (Q): HA 4.251 4.251 4.335 -0.084 RESID 51 (Q): C 176.189 176.189 176.567 -0.378 RESID 51 (Q): CA 54.707 54.707 55.283 -0.576 RESID 51 (Q): CB 30.485 30.485 29.305 1.180 RESID 51 (Q): H 7.757 7.757 7.994 -0.237 RESID 52 (G): N 109.931 109.931 106.719 3.212 RESID 52 (G): C 174.534 174.534 174.305 0.229 RESID 52 (G): CA 46.763 46.763 45.490 1.273 RESID 52 (G): H 7.717 7.717 7.944 -0.227 RESID 53 (L): N 119.090 119.090 121.035 -1.945 RESID 53 (L): HA 4.665 4.665 4.417 0.248 RESID 53 (L): C 175.849 175.849 176.494 -0.645 RESID 53 (L): CA 52.898 52.898 54.444 -1.546 RESID 53 (L): CB 45.944 45.944 43.250 2.694 RESID 53 (L): H 8.072 8.072 7.460 0.612 RESID 54 (S): N 114.717 114.717 117.094 -2.377 RESID 54 (S): HA 4.729 4.729 4.723 0.006 RESID 54 (S): C 175.812 175.812 175.105 0.707 RESID 54 (S): CA 56.303 56.303 56.683 -0.380 RESID 54 (S): CB 64.421 64.421 64.855 -0.434 RESID 54 (S): H 8.528 8.528 8.232 0.296 RESID 55 (M): N 126.367 126.367 124.110 2.257 RESID 55 (M): HA 4.308 4.308 4.244 0.064 RESID 55 (M): C 177.479 177.479 177.275 0.204 RESID 55 (M): CA 57.852 57.852 58.391 -0.539 RESID 55 (M): CB 32.631 32.631 32.037 0.594 RESID 55 (M): H 9.001 9.001 9.017 -0.016 RESID 56 (R): N 114.267 114.267 115.031 -0.764 RESID 56 (R): HA 4.269 4.269 4.258 0.011 RESID 56 (R): C 177.454 177.454 178.025 -0.571 RESID 56 (R): CA 57.480 57.480 57.515 -0.035 RESID 56 (R): CB 30.111 30.111 29.797 0.314 RESID 56 (R): H 8.044 8.044 8.252 -0.208 RESID 57 (Q): N 115.692 115.692 116.574 -0.882 RESID 57 (Q): HA 4.440 4.440 4.274 0.166 RESID 57 (Q): C 175.187 175.187 176.303 -1.116 RESID 57 (Q): CA 55.887 55.887 57.634 -1.747 RESID 57 (Q): CB 31.048 31.048 29.698 1.350 RESID 57 (Q): H 7.825 7.825 7.630 0.195 RESID 58 (I): N 115.269 115.269 113.830 1.439 RESID 58 (I): HA 4.967 4.967 4.972 -0.005 RESID 58 (I): C 174.254 174.254 174.442 -0.188 RESID 58 (I): CA 58.963 58.963 58.933 0.030 RESID 58 (I): CB 41.220 41.220 41.309 -0.089 RESID 58 (I): H 7.330 7.330 7.866 -0.536 RESID 59 (R): N 121.193 121.193 118.554 2.639 RESID 59 (R): HA 4.615 4.615 4.871 -0.256 RESID 59 (R): C 173.710 173.710 174.570 -0.860 RESID 59 (R): CA 53.767 53.767 54.636 -0.870 RESID 59 (R): CB 33.272 33.272 33.954 -0.682 RESID 59 (R): H 8.481 8.481 8.527 -0.046 RESID 60 (F): N 120.143 120.143 124.155 -4.012 RESID 60 (F): HA 5.312 5.312 4.837 0.475 RESID 60 (F): C 176.008 176.008 175.611 0.397 RESID 60 (F): CA 56.197 56.197 58.000 -1.803 RESID 60 (F): CB 41.686 41.686 40.367 1.319 RESID 60 (F): H 9.077 9.077 9.356 -0.279 RESID 61 (R): N 121.905 121.905 123.743 -1.838 RESID 61 (R): HA 5.215 5.215 4.969 0.246 RESID 61 (R): C 173.746 173.746 173.580 0.166 RESID 61 (R): CA 54.878 54.878 55.575 -0.697 RESID 61 (R): CB 35.959 35.959 35.022 0.937 RESID 61 (R): H 9.557 9.557 9.229 0.328 RESID 62 (F): N 120.262 120.262 125.028 -4.766 RESID 62 (F): HA 5.322 5.322 4.933 0.389 RESID 62 (F): C 175.229 175.229 173.974 1.255 RESID 62 (F): CA 55.932 55.932 57.865 -1.933 RESID 62 (F): CB 41.890 41.890 43.113 -1.223 RESID 62 (F): H 8.993 8.993 9.177 -0.184 RESID 63 (D): N 132.180 132.180 126.225 5.955 RESID 63 (D): HA 4.010 4.010 3.941 0.069 RESID 63 (D): C 175.892 175.892 176.322 -0.430 RESID 63 (D): CA 54.508 54.508 54.640 -0.132 RESID 63 (D): CB 39.233 39.233 40.166 -0.933 RESID 63 (D): H 9.496 9.496 8.752 0.744 RESID 64 (G): N 102.559 102.559 103.408 -0.849 RESID 64 (G): C 173.980 173.980 174.562 -0.582 RESID 64 (G): CA 45.237 45.237 45.224 0.013 RESID 64 (G): H 8.722 8.722 8.671 0.051 RESID 65 (Q): N 120.799 120.799 121.365 -0.566 RESID 65 (Q): HA 4.904 4.904 4.807 0.097 RESID 65 (Q): C 173.282 173.282 173.686 -0.404 RESID 65 (Q): CA 52.237 52.237 52.283 -0.046 RESID 65 (Q): CB 30.021 30.021 28.817 1.204 RESID 65 (Q): H 7.878 7.878 7.592 0.286 RESID 66 (P): HA 4.691 4.691 4.732 -0.041 RESID 66 (P): C 176.295 176.295 176.421 -0.126 RESID 66 (P): CA 63.299 63.299 62.906 0.393 RESID 66 (P): CB 32.410 32.410 32.390 0.020 RESID 67 (I): N 119.571 119.571 119.650 -0.079 RESID 67 (I): HA 4.399 4.399 4.624 -0.225 RESID 67 (I): C 175.006 175.006 174.115 0.891 RESID 67 (I): CA 60.322 60.322 58.969 1.353 RESID 67 (I): CB 40.314 40.314 40.614 -0.300 RESID 67 (I): H 7.914 7.914 8.501 -0.587 RESID 68 (N): N 123.953 123.953 118.035 5.918 RESID 68 (N): HA 4.976 4.976 4.927 0.049 RESID 68 (N): C 175.971 175.971 176.013 -0.042 RESID 68 (N): CA 51.994 51.994 51.378 0.616 RESID 68 (N): CB 41.074 41.074 41.189 -0.115 RESID 68 (N): H 9.208 9.208 8.271 0.937 RESID 69 (E): N 120.143 120.143 119.007 1.136 RESID 69 (E): HA 3.741 3.741 3.858 -0.117 RESID 69 (E): C 175.838 175.838 176.867 -1.029 RESID 69 (E): CA 59.799 59.799 58.745 1.054 RESID 69 (E): CB 30.629 30.629 28.995 1.634 RESID 69 (E): H 9.077 9.077 8.825 0.252 RESID 70 (T): N 102.126 102.126 111.753 -9.627 RESID 70 (T): HA 4.158 4.158 4.244 -0.086 RESID 70 (T): C 175.613 175.613 174.187 1.426 RESID 70 (T): CA 61.574 61.574 60.460 1.114 RESID 70 (T): CB 69.309 69.309 68.274 1.035 RESID 70 (T): H 7.237 7.237 7.651 -0.414 RESID 71 (D): N 123.257 123.257 121.911 1.346 RESID 71 (D): HA 4.723 4.723 4.714 0.009 RESID 71 (D): C 175.050 175.050 174.939 0.111 RESID 71 (D): CA 55.242 55.242 53.530 1.712 RESID 71 (D): CB 42.034 42.034 42.828 -0.794 RESID 71 (D): H 7.545 7.545 7.982 -0.437 RESID 72 (T): N 108.703 108.703 109.235 -0.532 RESID 72 (T): HA 5.040 5.040 4.787 0.253 RESID 72 (T): C 173.366 173.366 174.471 -1.105 RESID 72 (T): CA 57.480 57.480 58.486 -1.006 RESID 72 (T): CB 69.394 69.394 70.573 -1.179 RESID 72 (T): H 7.416 7.416 8.239 -0.823 RESID 73 (P): HA 4.207 4.207 4.214 -0.007 RESID 73 (P): C 178.772 178.772 177.330 1.442 RESID 73 (P): CA 65.600 65.600 64.926 0.674 RESID 73 (P): CB 32.155 32.155 31.616 0.539 RESID 74 (A): N 116.924 116.924 119.401 -2.477 RESID 74 (A): HA 4.028 4.028 4.179 -0.151 RESID 74 (A): C 181.479 181.479 179.119 2.360 RESID 74 (A): CA 54.630 54.630 53.611 1.019 RESID 74 (A): CB 18.428 18.428 18.267 0.161 RESID 74 (A): H 8.296 8.296 7.740 0.556 RESID 75 (Q): N 120.198 120.198 118.665 1.533 RESID 75 (Q): HA 3.989 3.989 4.154 -0.165 RESID 75 (Q): C 177.971 177.971 177.910 0.061 RESID 75 (Q): CA 58.460 58.460 57.982 0.478 RESID 75 (Q): CB 28.722 28.722 29.217 -0.495 RESID 75 (Q): H 7.978 7.978 7.604 0.374 RESID 76 (L): N 116.933 116.933 113.860 3.073 RESID 76 (L): HA 4.327 4.327 4.500 -0.172 RESID 76 (L): C 174.709 174.709 175.965 -1.256 RESID 76 (L): CA 54.373 54.373 54.510 -0.137 RESID 76 (L): CB 42.176 42.176 42.286 -0.110 RESID 76 (L): H 7.407 7.407 7.407 0.000 RESID 77 (E): N 114.084 114.084 116.538 -2.454 RESID 77 (E): HA 3.802 3.802 3.910 -0.108 RESID 77 (E): C 176.036 176.036 175.345 0.691 RESID 77 (E): CA 57.246 57.246 56.911 0.335 RESID 77 (E): CB 26.480 26.480 27.352 -0.872 RESID 77 (E): H 7.692 7.692 7.987 -0.295 RESID 78 (M): N 116.523 116.523 119.373 -2.850 RESID 78 (M): HA 4.210 4.210 4.356 -0.146 RESID 78 (M): C 175.182 175.182 175.512 -0.330 RESID 78 (M): CA 56.863 56.863 55.969 0.894 RESID 78 (M): CB 34.776 34.776 33.866 0.910 RESID 78 (M): H 7.794 7.794 8.334 -0.540 RESID 79 (E): N 121.947 121.947 121.438 0.509 RESID 79 (E): HA 4.491 4.491 4.531 -0.040 RESID 79 (E): C 174.576 174.576 175.134 -0.558 RESID 79 (E): CA 53.549 53.549 53.925 -0.376 RESID 79 (E): CB 33.202 33.202 31.337 1.865 RESID 79 (E): H 9.387 9.387 8.252 1.135 RESID 80 (D): N 118.098 118.098 120.266 -2.168 RESID 80 (D): HA 4.526 4.526 4.345 0.181 RESID 80 (D): C 177.424 177.424 176.087 1.337 RESID 80 (D): CA 56.902 56.902 56.373 0.529 RESID 80 (D): CB 41.911 41.911 40.788 1.123 RESID 80 (D): H 8.471 8.471 8.472 -0.001 RESID 81 (E): N 116.425 116.425 115.972 0.453 RESID 81 (E): HA 3.713 3.713 3.832 -0.119 RESID 81 (E): C 175.549 175.549 175.341 0.208 RESID 81 (E): CA 58.291 58.291 57.613 0.678 RESID 81 (E): CB 26.258 26.258 28.624 -2.366 RESID 81 (E): H 9.510 9.510 8.611 0.899 RESID 82 (D): N 120.671 120.671 118.763 1.908 RESID 82 (D): HA 4.866 4.866 4.636 0.230 RESID 82 (D): C 174.496 174.496 175.021 -0.525 RESID 82 (D): CA 55.881 55.881 55.365 0.516 RESID 82 (D): CB 42.038 42.038 42.456 -0.418 RESID 82 (D): H 8.025 8.025 7.604 0.421 RESID 83 (T): N 113.661 113.661 117.372 -3.711 RESID 83 (T): HA 5.183 5.183 5.465 -0.282 RESID 83 (T): C 174.030 174.030 174.042 -0.012 RESID 83 (T): CA 62.228 62.228 61.423 0.805 RESID 83 (T): CB 71.495 71.495 71.271 0.224 RESID 83 (T): H 8.430 8.430 8.320 0.110 RESID 84 (I): N 127.249 127.249 124.555 2.694 RESID 84 (I): HA 4.548 4.548 4.436 0.112 RESID 84 (I): C 173.653 173.653 174.192 -0.539 RESID 84 (I): CA 60.477 60.477 59.977 0.500 RESID 84 (I): CB 40.992 40.992 40.847 0.145 RESID 84 (I): H 9.469 9.469 9.179 0.290 RESID 85 (D): N 126.432 126.432 127.098 -0.666 RESID 85 (D): HA 5.306 5.306 5.055 0.251 RESID 85 (D): C 174.862 174.862 175.054 -0.192 RESID 85 (D): CA 54.132 54.132 53.830 0.303 RESID 85 (D): CB 44.907 44.907 42.329 2.578 RESID 85 (D): H 9.018 9.018 8.850 0.168 RESID 86 (V): N 118.699 118.699 122.784 -4.085 RESID 86 (V): HA 4.692 4.692 4.444 0.248 RESID 86 (V): C 174.851 174.851 174.035 0.816 RESID 86 (V): CA 60.109 60.109 60.967 -0.858 RESID 86 (V): CB 34.234 34.234 33.583 0.651 RESID 86 (V): H 7.797 7.797 8.400 -0.603 RESID 87 (F): N 124.649 124.649 125.374 -0.725 RESID 87 (F): HA 4.696 4.696 4.861 -0.165 RESID 87 (F): C 174.190 174.190 173.918 0.272 RESID 87 (F): CA 56.195 56.195 55.907 0.287 RESID 87 (F): CB 42.049 42.049 42.926 -0.877 RESID 87 (F): H 8.671 8.671 8.751 -0.080 RESID 88 (Q): N 121.567 121.567 119.304 2.263 RESID 88 (Q): HA 4.624 4.624 4.760 -0.136 RESID 88 (Q): C 175.350 175.350 176.197 -0.847 RESID 88 (Q): CA 55.415 55.415 55.572 -0.157 RESID 88 (Q): CB 29.947 29.947 29.093 0.854 RESID 88 (Q): H 8.655 8.655 8.747 -0.092 RESID 89 (Q): N 123.164 123.164 124.799 -1.635 RESID 89 (Q): HA 4.313 4.313 4.551 -0.238 RESID 89 (Q): C 175.364 175.364 174.707 0.657 RESID 89 (Q): CA 55.713 55.713 55.455 0.258 RESID 89 (Q): CB 29.759 29.759 28.196 1.563 RESID 89 (Q): H 8.347 8.347 8.500 -0.153 RESID 90 (Q): N 123.131 123.131 118.291 4.840 RESID 90 (Q): HA 4.255 4.255 4.623 -0.368 RESID 90 (Q): C 176.156 176.156 175.572 0.584 RESID 90 (Q): CA 56.220 56.220 55.315 0.905 RESID 90 (Q): CB 29.587 29.587 29.813 -0.226 RESID 90 (Q): H 8.705 8.705 7.465 1.240 RESID 91 (T): N 115.767 115.767 121.854 -6.087 RESID 91 (T): HA 4.355 4.355 4.520 -0.165 RESID 91 (T): C 174.980 174.980 174.248 0.732 RESID 91 (T): CA 62.013 62.013 62.136 -0.123 RESID 91 (T): CB 69.846 69.846 68.991 0.855 RESID 91 (T): H 8.359 8.359 8.676 -0.317 RESID 92 (G): N 111.903 111.903 112.228 -0.325 RESID 92 (G): C 173.616 173.616 173.389 0.227 RESID 92 (G): CA 45.293 45.293 45.303 -0.010 RESID 92 (G): H 8.527 8.527 8.505 0.022 N HA C CA CB H RESID 3 (D): 2.502 0.001 0.310 -0.064 1.334 -0.290 RESID 4 (E): 1.849 -0.039 -0.901 -0.196 0.728 0.689 RESID 5 (K): 5.632 -0.028 -0.887 -2.619 1.142 0.848 RESID 6 (P): ----- -0.189 0.981 1.128 0.328 ----- RESID 7 (K): -0.744 -0.244 0.470 1.443 1.970 0.107 RESID 8 (E): 2.537 -0.180 0.214 0.559 1.240 0.892 RESID 9 (G): 1.260 ----- 0.358 -0.123 ----- 0.018 RESID 10 (V): 1.165 -0.432 1.989 1.865 -1.106 -0.030 RESID 11 (K): -0.314 -0.390 1.701 1.485 -0.390 0.210 RESID 12 (T): 0.706 -0.191 0.469 1.120 -1.857 -0.988 RESID 13 (E): 3.587 0.213 1.038 -0.998 2.309 -0.091 RESID 14 (N): 1.325 0.108 1.521 -0.483 -1.034 0.318 RESID 15 (N): -1.728 -0.244 0.390 0.212 -0.572 -0.001 RESID 16 (D): -5.299 -0.166 1.049 0.188 1.452 0.028 RESID 17 (H): -2.817 -0.338 1.186 2.788 -0.404 0.089 RESID 18 (I): 1.538 -0.156 -1.334 1.071 0.242 0.385 RESID 19 (N): 1.186 0.082 0.134 0.054 0.622 0.555 RESID 20 (L): -0.923 0.098 -0.458 -0.250 4.029 0.178 RESID 21 (K): -4.666 -0.208 0.261 0.105 -1.163 -0.672 RESID 22 (V): -4.089 0.690 1.736 -0.013 -0.947 -0.116 RESID 23 (A): 2.813 0.358 1.224 0.624 -0.920 0.380 RESID 24 (G): -0.357 ----- 0.671 0.273 ----- -0.078 RESID 25 (Q): -3.317 0.155 -0.692 0.343 0.400 0.879 RESID 26 (D): -1.224 -0.076 -0.150 -0.800 -1.031 0.524 RESID 27 (G): 1.696 ----- -0.356 0.120 ----- -0.120 RESID 28 (S): -2.056 -0.267 1.159 -0.829 0.920 -0.053 RESID 29 (V): -4.517 -0.287 0.571 1.007 -0.332 0.359 RESID 30 (V): 1.984 -0.130 0.459 0.542 -2.160 -0.780 RESID 31 (Q): 3.364 0.589 0.980 0.681 -0.207 0.312 RESID 32 (F): -2.667 -0.211 -0.861 1.246 1.694 0.491 RESID 33 (K): 0.231 0.327 0.412 -0.270 0.047 -0.011 RESID 34 (I): 3.851 0.120 -0.791 0.850 0.054 0.082 RESID 35 (K): 3.932 -0.096 0.174 0.459 -1.142 -0.067 RESID 36 (R): -6.274 -0.441 -0.948 0.839 -0.526 -0.953 RESID 37 (H): -1.807 0.058 0.173 -0.474 -0.147 -0.452 RESID 38 (T): 2.034 -0.014 -2.935 -0.593 1.042 -0.320 RESID 39 (P): ----- -0.273 0.531 0.249 -0.335 ----- RESID 40 (L): -0.076 -0.180 -1.300 0.674 0.938 0.572 RESID 41 (S): -0.048 0.123 -0.197 0.068 ----- 0.436 RESID 42 (K): -0.816 -0.041 0.079 0.666 0.116 0.173 RESID 43 (L): 5.044 -0.365 -1.343 0.883 1.601 -0.346 RESID 44 (M): -1.070 -0.260 -0.642 -0.019 1.020 -0.128 RESID 45 (K): 0.804 -0.183 -0.265 1.481 1.058 0.171 RESID 46 (A): -2.032 0.053 1.269 0.021 0.128 -0.137 RESID 47 (Y): 0.487 -0.355 -0.846 0.834 -0.420 0.389 RESID 48 (C): -0.155 -0.106 0.200 1.278 -1.696 0.228 RESID 49 (E): -0.831 0.059 0.490 -0.015 0.026 -0.090 RESID 50 (R): 3.077 -0.157 -0.114 0.981 -0.102 -0.045 RESID 51 (Q): -4.489 -0.084 -0.378 -0.576 1.180 -0.237 RESID 52 (G): 3.212 ----- 0.229 1.273 ----- -0.227 RESID 53 (L): -1.945 0.248 -0.645 -1.546 2.694 0.612 RESID 54 (S): -2.377 0.006 0.707 -0.380 -0.434 0.296 RESID 55 (M): 2.257 0.064 0.204 -0.539 0.594 -0.016 RESID 56 (R): -0.764 0.011 -0.571 -0.035 0.314 -0.208 RESID 57 (Q): -0.882 0.166 -1.116 -1.747 1.350 0.195 RESID 58 (I): 1.439 -0.005 -0.188 0.030 -0.089 -0.536 RESID 59 (R): 2.639 -0.256 -0.860 -0.870 -0.682 -0.046 RESID 60 (F): -4.012 0.475 0.397 -1.803 1.319 -0.279 RESID 61 (R): -1.838 0.246 0.166 -0.697 0.937 0.328 RESID 62 (F): -4.766 0.389 1.255 -1.933 -1.223 -0.184 RESID 63 (D): 5.955 0.069 -0.430 -0.132 -0.933 0.744 RESID 64 (G): -0.849 ----- -0.582 0.013 ----- 0.051 RESID 65 (Q): -0.566 0.097 -0.404 -0.046 1.204 0.286 RESID 66 (P): ----- -0.041 -0.126 0.393 0.020 ----- RESID 67 (I): -0.079 -0.225 0.891 1.353 -0.300 -0.587 RESID 68 (N): 5.918 0.049 -0.042 0.616 -0.115 0.937 RESID 69 (E): 1.136 -0.117 -1.029 1.054 1.634 0.252 RESID 70 (T): -9.627 -0.086 1.426 1.114 1.035 -0.414 RESID 71 (D): 1.346 0.009 0.111 1.712 -0.794 -0.437 RESID 72 (T): -0.532 0.253 -1.105 -1.006 -1.179 -0.823 RESID 73 (P): ----- -0.007 1.442 0.674 0.539 ----- RESID 74 (A): -2.477 -0.151 2.360 1.019 0.161 0.556 RESID 75 (Q): 1.533 -0.165 0.061 0.478 -0.495 0.374 RESID 76 (L): 3.073 -0.172 -1.256 -0.137 -0.110 0.000 RESID 77 (E): -2.454 -0.108 0.691 0.335 -0.872 -0.295 RESID 78 (M): -2.850 -0.146 -0.330 0.894 0.910 -0.540 RESID 79 (E): 0.509 -0.040 -0.558 -0.376 1.865 1.135 RESID 80 (D): -2.168 0.181 1.337 0.529 1.123 -0.001 RESID 81 (E): 0.453 -0.119 0.208 0.678 -2.366 0.899 RESID 82 (D): 1.908 0.230 -0.525 0.516 -0.418 0.421 RESID 83 (T): -3.711 -0.282 -0.012 0.805 0.224 0.110 RESID 84 (I): 2.694 0.112 -0.539 0.500 0.145 0.290 RESID 85 (D): -0.666 0.251 -0.192 0.303 2.578 0.168 RESID 86 (V): -4.085 0.248 0.816 -0.858 0.651 -0.603 RESID 87 (F): -0.725 -0.165 0.272 0.287 -0.877 -0.080 RESID 88 (Q): 2.263 -0.136 -0.847 -0.157 0.854 -0.092 RESID 89 (Q): -1.635 -0.238 0.657 0.258 1.563 -0.153 RESID 90 (Q): 4.840 -0.368 0.584 0.905 -0.226 1.240 RESID 91 (T): -6.087 -0.165 0.732 -0.123 0.855 -0.317 RESID 92 (G): -0.325 ----- 0.227 -0.010 ----- 0.022 DATA CS_STAT_INFO N RMS: 2.949 ppm Count: 87 Average Difference: 0.186 +/- 2.960 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 97 Average Difference: 0.013 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.888 ppm Count: 91 Average Difference: -0.103 +/- 0.887 ppm DATA CS_STAT_INFO CA RMS: 0.906 ppm Count: 91 Average Difference: -0.222 +/- 0.883 ppm DATA CS_STAT_INFO CB RMS: 1.160 ppm Count: 84 Average Difference: -0.254 +/- 1.138 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 87 Average Difference: -0.070 +/- 0.453 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.357 124.357 127.099 -2.742 RESID 2 (A): HA 4.216 4.216 4.456 -0.240 RESID 2 (A): C 177.451 177.451 176.961 0.490 RESID 2 (A): CA 52.851 52.851 51.953 0.898 RESID 2 (A): CB 19.301 19.301 17.228 2.073 RESID 2 (A): H 8.017 8.017 8.431 -0.414 RESID 3 (D): N 119.185 119.185 119.666 -0.481 RESID 3 (D): HA 4.542 4.542 4.361 0.181 RESID 3 (D): C 176.037 176.037 177.470 -1.433 RESID 3 (D): CA 54.302 54.302 55.863 -1.561 RESID 3 (D): CB 41.156 41.156 40.832 0.324 RESID 3 (D): H 8.240 8.240 8.203 0.037 RESID 4 (E): N 121.096 121.096 119.808 1.288 RESID 4 (E): HA 4.231 4.231 4.139 0.092 RESID 4 (E): C 176.194 176.194 176.828 -0.634 RESID 4 (E): CA 56.263 56.263 58.334 -2.071 RESID 4 (E): CB 30.430 30.430 29.930 0.500 RESID 4 (E): H 8.208 8.208 8.707 -0.499 RESID 5 (K): N 123.984 123.984 118.928 5.056 RESID 5 (K): HA 4.385 4.385 4.724 -0.339 RESID 5 (K): C 174.358 174.358 174.210 0.148 RESID 5 (K): CA 54.128 54.128 53.395 0.733 RESID 5 (K): CB 32.221 32.221 32.735 -0.514 RESID 5 (K): H 8.327 8.327 7.834 0.493 RESID 6 (P): HA 4.381 4.381 4.497 -0.116 RESID 6 (P): C 176.951 176.951 177.118 -0.167 RESID 6 (P): CA 63.660 63.660 62.430 1.230 RESID 6 (P): CB 32.022 32.022 32.563 -0.541 RESID 7 (K): N 122.482 122.482 120.481 2.001 RESID 7 (K): HA 4.222 4.222 4.388 -0.166 RESID 7 (K): C 176.743 176.743 176.526 0.217 RESID 7 (K): CA 56.395 56.395 55.507 0.888 RESID 7 (K): CB 32.923 32.923 31.508 1.415 RESID 7 (K): H 8.534 8.534 8.542 -0.008 RESID 8 (E): N 122.135 122.135 114.724 7.411 RESID 8 (E): HA 4.228 4.228 4.126 0.102 RESID 8 (E): C 176.850 176.850 175.776 1.074 RESID 8 (E): CA 56.473 56.473 57.439 -0.966 RESID 8 (E): CB 30.307 30.307 28.653 1.654 RESID 8 (E): H 8.496 8.496 8.430 0.066 RESID 9 (G): N 110.369 110.369 107.258 3.111 RESID 9 (G): C 173.903 173.903 172.876 1.027 RESID 9 (G): CA 45.244 45.244 44.648 0.597 RESID 9 (G): H 8.479 8.479 7.874 0.605 RESID 10 (V): N 119.650 119.650 120.284 -0.634 RESID 10 (V): HA 4.066 4.066 4.083 -0.017 RESID 10 (V): C 176.228 176.228 175.147 1.081 RESID 10 (V): CA 62.286 62.286 62.760 -0.474 RESID 10 (V): CB 32.727 32.727 32.392 0.335 RESID 10 (V): H 7.990 7.990 7.959 0.031 RESID 11 (K): N 126.003 126.003 126.441 -0.438 RESID 11 (K): HA 4.389 4.389 4.673 -0.284 RESID 11 (K): C 176.694 176.694 175.115 1.579 RESID 11 (K): CA 56.141 56.141 55.631 0.510 RESID 11 (K): CB 32.958 32.958 34.026 -1.068 RESID 11 (K): H 8.543 8.543 8.322 0.221 RESID 12 (T): N 116.466 116.466 118.324 -1.858 RESID 12 (T): HA 4.262 4.262 4.512 -0.250 RESID 12 (T): C 174.495 174.495 174.215 0.280 RESID 12 (T): CA 61.914 61.914 61.126 0.789 RESID 12 (T): CB 69.737 69.737 70.742 -1.004 RESID 12 (T): H 8.269 8.269 7.990 0.279 RESID 13 (E): N 123.263 123.263 121.239 2.024 RESID 13 (E): HA 4.260 4.260 4.184 0.076 RESID 13 (E): C 175.984 175.984 176.674 -0.690 RESID 13 (E): CA 56.475 56.475 57.509 -1.034 RESID 13 (E): CB 30.476 30.476 30.069 0.407 RESID 13 (E): H 8.520 8.520 8.575 -0.055 RESID 14 (N): N 120.049 120.049 118.108 1.941 RESID 14 (N): HA 4.922 4.922 4.712 0.210 RESID 14 (N): C 174.762 174.762 174.047 0.715 RESID 14 (N): CA 52.976 52.976 52.749 0.227 RESID 14 (N): CB 38.747 38.747 38.883 -0.136 RESID 14 (N): H 8.544 8.544 8.033 0.511 RESID 15 (N): N 120.520 120.520 122.656 -2.136 RESID 15 (N): HA 4.638 4.638 4.910 -0.272 RESID 15 (N): C 174.866 174.866 173.769 1.097 RESID 15 (N): CA 53.310 53.310 52.710 0.600 RESID 15 (N): CB 39.038 39.038 41.502 -2.464 RESID 15 (N): H 8.640 8.640 8.549 0.091 RESID 16 (D): N 119.777 119.777 122.378 -2.601 RESID 16 (D): HA 4.560 4.560 4.870 -0.310 RESID 16 (D): C 175.853 175.853 174.780 1.073 RESID 16 (D): CA 54.473 54.473 53.000 1.473 RESID 16 (D): CB 40.958 40.958 42.106 -1.148 RESID 16 (D): H 8.351 8.351 8.667 -0.316 RESID 17 (H): N 117.026 117.026 118.659 -1.633 RESID 17 (H): HA 4.814 4.814 5.024 -0.210 RESID 17 (H): C 174.959 174.959 173.355 1.604 RESID 17 (H): CA 57.197 57.197 54.450 2.747 RESID 17 (H): CB 32.020 32.020 31.764 0.256 RESID 17 (H): H 8.181 8.181 8.269 -0.088 RESID 18 (I): N 117.742 117.742 115.301 2.441 RESID 18 (I): HA 4.597 4.597 4.515 0.082 RESID 18 (I): C 172.756 172.756 173.793 -1.037 RESID 18 (I): CA 59.776 59.776 59.229 0.547 RESID 18 (I): CB 42.222 42.222 41.879 0.343 RESID 18 (I): H 9.123 9.123 8.840 0.283 RESID 19 (N): N 122.452 122.452 119.952 2.500 RESID 19 (N): HA 5.438 5.438 5.476 -0.038 RESID 19 (N): C 174.654 174.654 174.317 0.337 RESID 19 (N): CA 52.270 52.270 52.466 -0.196 RESID 19 (N): CB 40.286 40.286 40.594 -0.308 RESID 19 (N): H 8.999 8.999 9.710 -0.711 RESID 20 (L): N 123.320 123.320 123.768 -0.448 RESID 20 (L): HA 5.076 5.076 4.972 0.104 RESID 20 (L): C 175.761 175.761 175.874 -0.113 RESID 20 (L): CA 52.915 52.915 53.156 -0.241 RESID 20 (L): CB 46.773 46.773 42.987 3.786 RESID 20 (L): H 9.035 9.035 9.283 -0.248 RESID 21 (K): N 120.598 120.598 125.210 -4.612 RESID 21 (K): HA 4.879 4.879 5.089 -0.210 RESID 21 (K): C 175.198 175.198 174.983 0.215 RESID 21 (K): CA 55.039 55.039 54.954 0.085 RESID 21 (K): CB 34.531 34.531 35.651 -1.120 RESID 21 (K): H 8.638 8.638 9.303 -0.665 RESID 22 (V): N 121.555 121.555 125.615 -4.060 RESID 22 (V): HA 4.888 4.888 4.400 0.488 RESID 22 (V): C 175.437 175.437 173.747 1.690 RESID 22 (V): CA 61.217 61.217 61.273 -0.056 RESID 22 (V): CB 32.552 32.552 33.697 -1.145 RESID 22 (V): H 9.184 9.184 9.337 -0.153 RESID 23 (A): N 133.027 133.027 129.983 3.044 RESID 23 (A): HA 5.249 5.249 5.206 0.043 RESID 23 (A): C 176.917 176.917 175.915 1.002 RESID 23 (A): CA 50.781 50.781 50.221 0.560 RESID 23 (A): CB 21.085 21.085 22.416 -1.331 RESID 23 (A): H 9.295 9.295 9.017 0.278 RESID 24 (G): N 109.945 109.945 110.219 -0.274 RESID 24 (G): C 175.915 175.915 174.984 0.931 RESID 24 (G): CA 43.805 43.805 43.476 0.329 RESID 24 (G): H 8.617 8.617 9.074 -0.457 RESID 25 (Q): N 120.801 120.801 123.462 -2.661 RESID 25 (Q): HA 4.149 4.149 3.869 0.280 RESID 25 (Q): C 175.932 175.932 176.798 -0.866 RESID 25 (Q): CA 57.766 57.766 57.669 0.097 RESID 25 (Q): CB 28.730 28.730 28.233 0.497 RESID 25 (Q): H 9.023 9.023 8.396 0.627 RESID 26 (D): N 116.965 116.965 118.433 -1.468 RESID 26 (D): HA 4.492 4.492 4.551 -0.059 RESID 26 (D): C 176.827 176.827 177.196 -0.369 RESID 26 (D): CA 53.178 53.178 53.840 -0.662 RESID 26 (D): CB 40.072 40.072 40.915 -0.843 RESID 26 (D): H 8.293 8.293 7.989 0.304 RESID 27 (G): N 108.378 108.378 106.348 2.030 RESID 27 (G): C 174.270 174.270 174.453 -0.183 RESID 27 (G): CA 45.234 45.234 45.245 -0.011 RESID 27 (G): H 7.894 7.894 7.972 -0.078 RESID 28 (S): N 116.942 116.942 117.680 -0.738 RESID 28 (S): HA 4.325 4.325 4.504 -0.179 RESID 28 (S): C 174.488 174.488 173.290 1.198 RESID 28 (S): CA 58.470 58.470 59.183 -0.713 RESID 28 (S): CB 63.794 63.794 63.877 -0.083 RESID 28 (S): H 8.016 8.016 7.925 0.091 RESID 29 (V): N 122.579 122.579 125.260 -2.681 RESID 29 (V): HA 4.949 4.949 5.434 -0.485 RESID 29 (V): C 175.460 175.460 174.263 1.197 RESID 29 (V): CA 61.963 61.963 60.253 1.710 RESID 29 (V): CB 35.098 35.098 34.737 0.361 RESID 29 (V): H 8.596 8.596 8.378 0.218 RESID 30 (V): N 127.346 127.346 125.737 1.609 RESID 30 (V): HA 4.338 4.338 4.441 -0.103 RESID 30 (V): C 174.278 174.278 173.531 0.747 RESID 30 (V): CA 60.940 60.940 60.534 0.406 RESID 30 (V): CB 34.937 34.937 37.061 -2.124 RESID 30 (V): H 8.616 8.616 9.402 -0.786 RESID 31 (Q): N 125.275 125.275 122.116 3.159 RESID 31 (Q): HA 5.187 5.187 4.576 0.611 RESID 31 (Q): C 174.809 174.809 173.839 0.970 RESID 31 (Q): CA 55.144 55.144 54.607 0.537 RESID 31 (Q): CB 31.136 31.136 31.466 -0.330 RESID 31 (Q): H 8.509 8.509 8.185 0.324 RESID 32 (F): N 121.076 121.076 122.100 -1.024 RESID 32 (F): HA 4.691 4.691 4.870 -0.179 RESID 32 (F): C 173.581 173.581 174.406 -0.825 RESID 32 (F): CA 57.443 57.443 56.415 1.028 RESID 32 (F): CB 44.791 44.791 42.779 2.012 RESID 32 (F): H 9.092 9.092 8.835 0.257 RESID 33 (K): N 122.799 122.799 124.178 -1.379 RESID 33 (K): HA 5.322 5.322 5.000 0.322 RESID 33 (K): C 176.085 176.085 175.368 0.717 RESID 33 (K): CA 55.498 55.498 55.569 -0.071 RESID 33 (K): CB 33.944 33.944 33.998 -0.054 RESID 33 (K): H 8.492 8.492 8.582 -0.090 RESID 34 (I): N 122.657 122.657 119.224 3.433 RESID 34 (I): HA 4.828 4.828 4.613 0.215 RESID 34 (I): C 173.499 173.499 173.909 -0.410 RESID 34 (I): CA 59.376 59.376 58.677 0.699 RESID 34 (I): CB 42.330 42.330 42.241 0.089 RESID 34 (I): H 8.992 8.992 8.896 0.096 RESID 35 (K): N 124.059 124.059 119.744 4.315 RESID 35 (K): HA 4.445 4.445 4.471 -0.026 RESID 35 (K): C 178.483 178.483 178.122 0.361 RESID 35 (K): CA 56.904 56.904 56.148 0.756 RESID 35 (K): CB 32.287 32.287 33.695 -1.408 RESID 35 (K): H 8.300 8.300 8.392 -0.092 RESID 36 (R): N 117.933 117.933 123.759 -5.826 RESID 36 (R): HA 3.578 3.578 4.081 -0.503 RESID 36 (R): C 175.738 175.738 176.712 -0.974 RESID 36 (R): CA 59.837 59.837 57.861 1.976 RESID 36 (R): CB 29.821 29.821 30.099 -0.278 RESID 36 (R): H 8.100 8.100 8.909 -0.809 RESID 37 (H): N 111.539 111.539 113.663 -2.124 RESID 37 (H): HA 4.770 4.770 4.718 0.052 RESID 37 (H): C 174.708 174.708 174.919 -0.211 RESID 37 (H): CA 55.295 55.295 55.019 0.276 RESID 37 (H): CB 29.599 29.599 30.327 -0.728 RESID 37 (H): H 7.851 7.851 8.539 -0.688 RESID 38 (T): N 121.519 121.519 119.852 1.667 RESID 38 (T): HA 4.535 4.535 4.515 0.020 RESID 38 (T): C 169.861 169.861 172.548 -2.687 RESID 38 (T): CA 60.631 60.631 60.526 0.105 RESID 38 (T): CB 70.619 70.619 69.389 1.230 RESID 38 (T): H 7.418 7.418 7.615 -0.197 RESID 39 (P): HA 4.233 4.233 4.408 -0.175 RESID 39 (P): C 178.342 178.342 177.659 0.683 RESID 39 (P): CA 62.694 62.694 62.675 0.019 RESID 39 (P): CB 32.187 32.187 32.499 -0.312 RESID 40 (L): N 122.652 122.652 121.581 1.071 RESID 40 (L): HA 3.763 3.763 3.971 -0.208 RESID 40 (L): C 177.273 177.273 178.397 -1.124 RESID 40 (L): CA 57.410 57.410 56.773 0.637 RESID 40 (L): CB 41.635 41.635 40.561 1.074 RESID 40 (L): H 9.039 9.039 8.596 0.443 RESID 41 (S): N 115.534 115.534 115.557 -0.023 RESID 41 (S): HA 3.911 3.911 3.869 0.042 RESID 41 (S): C 175.944 175.944 176.333 -0.389 RESID 41 (S): CA 62.095 62.095 61.177 0.918 RESID 41 (S): H 8.352 8.352 8.061 0.291 RESID 42 (K): N 119.411 119.411 121.854 -2.443 RESID 42 (K): HA 3.944 3.944 4.015 -0.071 RESID 42 (K): C 179.055 179.055 178.911 0.144 RESID 42 (K): CA 59.789 59.789 58.810 0.979 RESID 42 (K): CB 32.204 32.204 31.931 0.273 RESID 42 (K): H 7.710 7.710 7.546 0.164 RESID 43 (L): N 122.133 122.133 116.584 5.549 RESID 43 (L): HA 3.560 3.560 3.934 -0.374 RESID 43 (L): C 177.280 177.280 178.606 -1.326 RESID 43 (L): CA 58.004 58.004 56.903 1.101 RESID 43 (L): CB 42.088 42.088 40.647 1.441 RESID 43 (L): H 6.991 6.991 7.271 -0.280 RESID 44 (M): N 119.066 119.066 120.100 -1.034 RESID 44 (M): HA 3.243 3.243 3.438 -0.195 RESID 44 (M): C 177.827 177.827 178.104 -0.277 RESID 44 (M): CA 59.623 59.623 59.576 0.047 RESID 44 (M): CB 32.771 32.771 32.012 0.759 RESID 44 (M): H 8.264 8.264 8.514 -0.250 RESID 45 (K): N 118.638 118.638 117.762 0.876 RESID 45 (K): HA 3.972 3.972 4.170 -0.198 RESID 45 (K): C 178.769 178.769 179.301 -0.532 RESID 45 (K): CA 59.871 59.871 59.106 0.765 RESID 45 (K): CB 32.637 32.637 32.312 0.325 RESID 45 (K): H 8.276 8.276 7.942 0.334 RESID 46 (A): N 121.840 121.840 124.708 -2.868 RESID 46 (A): HA 4.233 4.233 4.170 0.063 RESID 46 (A): C 180.750 180.750 179.079 1.671 RESID 46 (A): CA 55.038 55.038 54.967 0.071 RESID 46 (A): CB 18.475 18.475 18.260 0.215 RESID 46 (A): H 7.542 7.542 7.729 -0.187 RESID 47 (Y): N 120.288 120.288 120.141 0.147 RESID 47 (Y): HA 4.069 4.069 4.429 -0.360 RESID 47 (Y): C 176.899 176.899 177.352 -0.453 RESID 47 (Y): CA 62.994 62.994 62.000 0.994 RESID 47 (Y): CB 38.197 38.197 38.857 -0.660 RESID 47 (Y): H 8.847 8.847 8.470 0.377 RESID 48 (C): N 117.129 117.129 116.784 0.345 RESID 48 (C): HA 3.754 3.754 4.117 -0.363 RESID 48 (C): C 177.235 177.235 177.379 -0.144 RESID 48 (C): CA 65.706 65.706 61.787 3.919 RESID 48 (C): CB 26.125 26.125 26.769 -0.644 RESID 48 (C): H 8.366 8.366 8.114 0.252 RESID 49 (E): N 118.750 118.750 121.570 -2.820 RESID 49 (E): HA 4.050 4.050 4.073 -0.023 RESID 49 (E): C 179.244 179.244 178.789 0.455 RESID 49 (E): CA 59.146 59.146 59.166 -0.020 RESID 49 (E): CB 29.547 29.547 29.635 -0.088 RESID 49 (E): H 8.287 8.287 7.877 0.410 RESID 50 (R): N 119.692 119.692 116.738 2.954 RESID 50 (R): HA 4.045 4.045 4.232 -0.187 RESID 50 (R): C 178.053 178.053 178.237 -0.184 RESID 50 (R): CA 58.720 58.720 58.067 0.653 RESID 50 (R): CB 30.096 30.096 30.334 -0.237 RESID 50 (R): H 8.022 8.022 7.946 0.076 RESID 51 (Q): N 112.560 112.560 116.974 -4.414 RESID 51 (Q): HA 4.251 4.251 4.328 -0.077 RESID 51 (Q): C 176.189 176.189 176.615 -0.426 RESID 51 (Q): CA 54.707 54.707 54.892 -0.185 RESID 51 (Q): CB 30.485 30.485 28.852 1.633 RESID 51 (Q): H 7.757 7.757 8.061 -0.304 RESID 52 (G): N 109.931 109.931 108.304 1.627 RESID 52 (G): C 174.534 174.534 173.652 0.882 RESID 52 (G): CA 46.763 46.763 45.392 1.371 RESID 52 (G): H 7.717 7.717 7.921 -0.204 RESID 53 (L): N 119.090 119.090 120.208 -1.118 RESID 53 (L): HA 4.665 4.665 4.677 -0.012 RESID 53 (L): C 175.849 175.849 176.208 -0.359 RESID 53 (L): CA 52.898 52.898 53.027 -0.129 RESID 53 (L): CB 45.944 45.944 44.607 1.337 RESID 53 (L): H 8.072 8.072 8.193 -0.121 RESID 54 (S): N 114.717 114.717 116.272 -1.555 RESID 54 (S): HA 4.729 4.729 4.614 0.115 RESID 54 (S): C 175.812 175.812 175.309 0.503 RESID 54 (S): CA 56.303 56.303 57.366 -1.063 RESID 54 (S): CB 64.421 64.421 64.999 -0.578 RESID 54 (S): H 8.528 8.528 8.499 0.029 RESID 55 (M): N 126.367 126.367 123.259 3.108 RESID 55 (M): HA 4.308 4.308 4.175 0.133 RESID 55 (M): C 177.479 177.479 176.998 0.481 RESID 55 (M): CA 57.852 57.852 58.030 -0.178 RESID 55 (M): CB 32.631 32.631 32.057 0.574 RESID 55 (M): H 9.001 9.001 8.967 0.034 RESID 56 (R): N 114.267 114.267 114.700 -0.433 RESID 56 (R): HA 4.269 4.269 4.252 0.017 RESID 56 (R): C 177.454 177.454 177.672 -0.218 RESID 56 (R): CA 57.480 57.480 57.150 0.330 RESID 56 (R): CB 30.111 30.111 29.767 0.344 RESID 56 (R): H 8.044 8.044 8.211 -0.167 RESID 57 (Q): N 115.692 115.692 116.334 -0.642 RESID 57 (Q): HA 4.440 4.440 4.433 0.007 RESID 57 (Q): C 175.187 175.187 176.125 -0.938 RESID 57 (Q): CA 55.887 55.887 56.918 -1.031 RESID 57 (Q): CB 31.048 31.048 29.828 1.220 RESID 57 (Q): H 7.825 7.825 7.659 0.166 RESID 58 (I): N 115.269 115.269 113.938 1.331 RESID 58 (I): HA 4.967 4.967 5.130 -0.163 RESID 58 (I): C 174.254 174.254 174.311 -0.057 RESID 58 (I): CA 58.963 58.963 58.744 0.219 RESID 58 (I): CB 41.220 41.220 41.610 -0.390 RESID 58 (I): H 7.330 7.330 7.623 -0.293 RESID 59 (R): N 121.193 121.193 119.301 1.892 RESID 59 (R): HA 4.615 4.615 4.891 -0.276 RESID 59 (R): C 173.710 173.710 174.395 -0.685 RESID 59 (R): CA 53.767 53.767 54.351 -0.584 RESID 59 (R): CB 33.272 33.272 34.242 -0.970 RESID 59 (R): H 8.481 8.481 8.678 -0.197 RESID 60 (F): N 120.143 120.143 124.092 -3.949 RESID 60 (F): HA 5.312 5.312 4.877 0.435 RESID 60 (F): C 176.008 176.008 175.344 0.664 RESID 60 (F): CA 56.197 56.197 57.666 -1.468 RESID 60 (F): CB 41.686 41.686 40.731 0.955 RESID 60 (F): H 9.077 9.077 9.373 -0.296 RESID 61 (R): N 121.905 121.905 124.133 -2.228 RESID 61 (R): HA 5.215 5.215 5.097 0.118 RESID 61 (R): C 173.746 173.746 173.678 0.068 RESID 61 (R): CA 54.878 54.878 55.330 -0.452 RESID 61 (R): CB 35.959 35.959 34.905 1.054 RESID 61 (R): H 9.557 9.557 9.199 0.358 RESID 62 (F): N 120.262 120.262 125.049 -4.787 RESID 62 (F): HA 5.322 5.322 4.972 0.350 RESID 62 (F): C 175.229 175.229 174.343 0.886 RESID 62 (F): CA 55.932 55.932 57.898 -1.966 RESID 62 (F): CB 41.890 41.890 43.264 -1.375 RESID 62 (F): H 8.993 8.993 9.194 -0.201 RESID 63 (D): N 132.180 132.180 127.043 5.137 RESID 63 (D): HA 4.010 4.010 4.007 0.003 RESID 63 (D): C 175.892 175.892 176.396 -0.504 RESID 63 (D): CA 54.508 54.508 54.603 -0.095 RESID 63 (D): CB 39.233 39.233 40.161 -0.928 RESID 63 (D): H 9.496 9.496 8.935 0.561 RESID 64 (G): N 102.559 102.559 103.414 -0.855 RESID 64 (G): C 173.980 173.980 174.175 -0.195 RESID 64 (G): CA 45.237 45.237 45.253 -0.016 RESID 64 (G): H 8.722 8.722 8.695 0.027 RESID 65 (Q): N 120.799 120.799 119.094 1.705 RESID 65 (Q): HA 4.904 4.904 4.872 0.032 RESID 65 (Q): C 173.282 173.282 173.308 -0.026 RESID 65 (Q): CA 52.237 52.237 52.007 0.230 RESID 65 (Q): CB 30.021 30.021 29.514 0.507 RESID 65 (Q): H 7.878 7.878 7.691 0.187 RESID 66 (P): HA 4.691 4.691 4.778 -0.087 RESID 66 (P): C 176.295 176.295 176.436 -0.141 RESID 66 (P): CA 63.299 63.299 63.157 0.141 RESID 66 (P): CB 32.410 32.410 32.278 0.132 RESID 67 (I): N 119.571 119.571 117.307 2.264 RESID 67 (I): HA 4.399 4.399 4.915 -0.516 RESID 67 (I): C 175.006 175.006 174.365 0.641 RESID 67 (I): CA 60.322 60.322 58.999 1.323 RESID 67 (I): CB 40.314 40.314 41.519 -1.205 RESID 67 (I): H 7.914 7.914 8.938 -1.024 RESID 68 (N): N 123.953 123.953 117.169 6.784 RESID 68 (N): HA 4.976 4.976 5.111 -0.135 RESID 68 (N): C 175.971 175.971 175.803 0.168 RESID 68 (N): CA 51.994 51.994 51.574 0.420 RESID 68 (N): CB 41.074 41.074 41.586 -0.512 RESID 68 (N): H 9.208 9.208 8.213 0.995 RESID 69 (E): N 120.143 120.143 117.538 2.605 RESID 69 (E): HA 3.741 3.741 3.868 -0.127 RESID 69 (E): C 175.838 175.838 176.621 -0.783 RESID 69 (E): CA 59.799 59.799 59.111 0.688 RESID 69 (E): CB 30.629 30.629 29.289 1.340 RESID 69 (E): H 9.077 9.077 8.805 0.272 RESID 70 (T): N 102.126 102.126 110.732 -8.606 RESID 70 (T): HA 4.158 4.158 4.277 -0.119 RESID 70 (T): C 175.613 175.613 173.843 1.770 RESID 70 (T): CA 61.574 61.574 61.416 0.158 RESID 70 (T): CB 69.309 69.309 68.416 0.893 RESID 70 (T): H 7.237 7.237 7.698 -0.461 RESID 71 (D): N 123.257 123.257 120.720 2.537 RESID 71 (D): HA 4.723 4.723 4.818 -0.095 RESID 71 (D): C 175.050 175.050 174.630 0.420 RESID 71 (D): CA 55.242 55.242 52.710 2.532 RESID 71 (D): CB 42.034 42.034 43.374 -1.340 RESID 71 (D): H 7.545 7.545 7.892 -0.347 RESID 72 (T): N 108.703 108.703 108.432 0.271 RESID 72 (T): HA 5.040 5.040 4.816 0.224 RESID 72 (T): C 173.366 173.366 173.821 -0.455 RESID 72 (T): CA 57.480 57.480 57.473 0.007 RESID 72 (T): CB 69.394 69.394 71.383 -1.989 RESID 72 (T): H 7.416 7.416 8.049 -0.633 RESID 73 (P): HA 4.207 4.207 4.157 0.050 RESID 73 (P): C 178.772 178.772 177.174 1.598 RESID 73 (P): CA 65.600 65.600 64.984 0.616 RESID 73 (P): CB 32.155 32.155 31.587 0.567 RESID 74 (A): N 116.924 116.924 119.861 -2.937 RESID 74 (A): HA 4.028 4.028 4.191 -0.163 RESID 74 (A): C 181.479 181.479 179.775 1.704 RESID 74 (A): CA 54.630 54.630 53.834 0.796 RESID 74 (A): CB 18.428 18.428 18.266 0.162 RESID 74 (A): H 8.296 8.296 8.027 0.269 RESID 75 (Q): N 120.198 120.198 119.954 0.244 RESID 75 (Q): HA 3.989 3.989 4.173 -0.184 RESID 75 (Q): C 177.971 177.971 177.706 0.265 RESID 75 (Q): CA 58.460 58.460 58.110 0.350 RESID 75 (Q): CB 28.722 28.722 29.259 -0.537 RESID 75 (Q): H 7.978 7.978 7.669 0.309 RESID 76 (L): N 116.933 116.933 114.602 2.331 RESID 76 (L): HA 4.327 4.327 4.727 -0.400 RESID 76 (L): C 174.709 174.709 175.732 -1.023 RESID 76 (L): CA 54.373 54.373 53.996 0.377 RESID 76 (L): CB 42.176 42.176 41.632 0.544 RESID 76 (L): H 7.407 7.407 7.457 -0.050 RESID 77 (E): N 114.084 114.084 114.857 -0.773 RESID 77 (E): HA 3.802 3.802 3.818 -0.016 RESID 77 (E): C 176.036 176.036 175.430 0.606 RESID 77 (E): CA 57.246 57.246 56.714 0.532 RESID 77 (E): CB 26.480 26.480 26.814 -0.334 RESID 77 (E): H 7.692 7.692 7.542 0.150 RESID 78 (M): N 116.523 116.523 120.976 -4.453 RESID 78 (M): HA 4.210 4.210 4.338 -0.128 RESID 78 (M): C 175.182 175.182 176.019 -0.837 RESID 78 (M): CA 56.863 56.863 56.068 0.795 RESID 78 (M): CB 34.776 34.776 33.448 1.328 RESID 78 (M): H 7.794 7.794 8.571 -0.777 RESID 79 (E): N 121.947 121.947 124.399 -2.452 RESID 79 (E): HA 4.491 4.491 4.260 0.231 RESID 79 (E): C 174.576 174.576 175.932 -1.356 RESID 79 (E): CA 53.549 53.549 56.185 -2.636 RESID 79 (E): CB 33.202 33.202 30.829 2.373 RESID 79 (E): H 9.387 9.387 8.654 0.733 RESID 80 (D): N 118.098 118.098 120.317 -2.219 RESID 80 (D): HA 4.526 4.526 4.404 0.121 RESID 80 (D): C 177.424 177.424 176.740 0.684 RESID 80 (D): CA 56.902 56.902 55.353 1.549 RESID 80 (D): CB 41.911 41.911 41.251 0.660 RESID 80 (D): H 8.471 8.471 8.381 0.090 RESID 81 (E): N 116.425 116.425 118.948 -2.523 RESID 81 (E): HA 3.713 3.713 3.914 -0.201 RESID 81 (E): C 175.549 175.549 175.478 0.071 RESID 81 (E): CA 58.291 58.291 57.910 0.381 RESID 81 (E): CB 26.258 26.258 28.674 -2.416 RESID 81 (E): H 9.510 9.510 8.581 0.929 RESID 82 (D): N 120.671 120.671 118.837 1.834 RESID 82 (D): HA 4.866 4.866 4.816 0.050 RESID 82 (D): C 174.496 174.496 175.098 -0.602 RESID 82 (D): CA 55.881 55.881 54.325 1.556 RESID 82 (D): CB 42.038 42.038 43.214 -1.176 RESID 82 (D): H 8.025 8.025 7.715 0.310 RESID 83 (T): N 113.661 113.661 115.256 -1.595 RESID 83 (T): HA 5.183 5.183 5.494 -0.311 RESID 83 (T): C 174.030 174.030 173.935 0.095 RESID 83 (T): CA 62.228 62.228 61.029 1.199 RESID 83 (T): CB 71.495 71.495 71.292 0.203 RESID 83 (T): H 8.430 8.430 8.329 0.101 RESID 84 (I): N 127.249 127.249 125.038 2.211 RESID 84 (I): HA 4.548 4.548 4.491 0.057 RESID 84 (I): C 173.653 173.653 174.246 -0.593 RESID 84 (I): CA 60.477 60.477 60.060 0.416 RESID 84 (I): CB 40.992 40.992 40.379 0.613 RESID 84 (I): H 9.469 9.469 9.217 0.252 RESID 85 (D): N 126.432 126.432 128.011 -1.579 RESID 85 (D): HA 5.306 5.306 5.163 0.143 RESID 85 (D): C 174.862 174.862 175.188 -0.326 RESID 85 (D): CA 54.132 54.132 53.804 0.328 RESID 85 (D): CB 44.907 44.907 42.243 2.664 RESID 85 (D): H 9.018 9.018 9.085 -0.067 RESID 86 (V): N 118.699 118.699 123.018 -4.319 RESID 86 (V): HA 4.692 4.692 4.575 0.117 RESID 86 (V): C 174.851 174.851 174.216 0.635 RESID 86 (V): CA 60.109 60.109 61.089 -0.980 RESID 86 (V): CB 34.234 34.234 33.663 0.571 RESID 86 (V): H 7.797 7.797 8.357 -0.560 RESID 87 (F): N 124.649 124.649 125.179 -0.530 RESID 87 (F): HA 4.696 4.696 4.864 -0.168 RESID 87 (F): C 174.190 174.190 174.205 -0.015 RESID 87 (F): CA 56.195 56.195 56.075 0.120 RESID 87 (F): CB 42.049 42.049 43.006 -0.957 RESID 87 (F): H 8.671 8.671 8.961 -0.290 RESID 88 (Q): N 121.567 121.567 120.037 1.530 RESID 88 (Q): HA 4.624 4.624 4.851 -0.227 RESID 88 (Q): C 175.350 175.350 176.209 -0.859 RESID 88 (Q): CA 55.415 55.415 55.307 0.108 RESID 88 (Q): CB 29.947 29.947 29.494 0.453 RESID 88 (Q): H 8.655 8.655 8.787 -0.132 RESID 89 (Q): N 123.164 123.164 126.045 -2.881 RESID 89 (Q): HA 4.313 4.313 4.636 -0.323 RESID 89 (Q): C 175.364 175.364 175.080 0.284 RESID 89 (Q): CA 55.713 55.713 54.716 0.997 RESID 89 (Q): CB 29.759 29.759 29.138 0.621 RESID 89 (Q): H 8.347 8.347 8.494 -0.147 RESID 90 (Q): N 123.131 123.131 123.114 0.017 RESID 90 (Q): HA 4.255 4.255 4.341 -0.086 RESID 90 (Q): C 176.156 176.156 176.434 -0.278 RESID 90 (Q): CA 56.220 56.220 56.083 0.137 RESID 90 (Q): CB 29.587 29.587 29.304 0.283 RESID 90 (Q): H 8.705 8.705 8.295 0.410 RESID 91 (T): N 115.767 115.767 118.706 -2.939 RESID 91 (T): HA 4.355 4.355 4.260 0.095 RESID 91 (T): C 174.980 174.980 174.975 0.005 RESID 91 (T): CA 62.013 62.013 62.982 -0.969 RESID 91 (T): CB 69.846 69.846 68.544 1.302 RESID 91 (T): H 8.359 8.359 8.353 0.006 RESID 92 (G): N 111.903 111.903 112.015 -0.112 RESID 92 (G): C 173.616 173.616 173.616 0.000 RESID 92 (G): CA 45.293 45.293 44.971 0.322 RESID 92 (G): H 8.527 8.527 8.287 0.240 N HA C CA CB H RESID 3 (D): -0.481 0.181 -1.433 -1.561 0.324 0.037 RESID 4 (E): 1.288 0.092 -0.634 -2.071 0.500 -0.499 RESID 5 (K): 5.056 -0.339 0.148 0.733 -0.514 0.493 RESID 6 (P): ----- -0.116 -0.167 1.230 -0.541 ----- RESID 7 (K): 2.001 -0.166 0.217 0.888 1.415 -0.008 RESID 8 (E): 7.411 0.102 1.074 -0.966 1.654 0.066 RESID 9 (G): 3.111 ----- 1.027 0.597 ----- 0.605 RESID 10 (V): -0.634 -0.017 1.081 -0.474 0.335 0.031 RESID 11 (K): -0.438 -0.284 1.579 0.510 -1.068 0.221 RESID 12 (T): -1.858 -0.250 0.280 0.789 -1.004 0.279 RESID 13 (E): 2.024 0.076 -0.690 -1.034 0.407 -0.055 RESID 14 (N): 1.941 0.210 0.715 0.227 -0.136 0.511 RESID 15 (N): -2.136 -0.272 1.097 0.600 -2.464 0.091 RESID 16 (D): -2.601 -0.310 1.073 1.473 -1.148 -0.316 RESID 17 (H): -1.633 -0.210 1.604 2.747 0.256 -0.088 RESID 18 (I): 2.441 0.082 -1.037 0.547 0.343 0.283 RESID 19 (N): 2.500 -0.038 0.337 -0.196 -0.308 -0.711 RESID 20 (L): -0.448 0.104 -0.113 -0.241 3.786 -0.248 RESID 21 (K): -4.612 -0.210 0.215 0.085 -1.120 -0.665 RESID 22 (V): -4.060 0.488 1.690 -0.056 -1.145 -0.153 RESID 23 (A): 3.044 0.043 1.002 0.560 -1.331 0.278 RESID 24 (G): -0.274 ----- 0.931 0.329 ----- -0.457 RESID 25 (Q): -2.661 0.280 -0.866 0.097 0.497 0.627 RESID 26 (D): -1.468 -0.059 -0.369 -0.662 -0.843 0.304 RESID 27 (G): 2.030 ----- -0.183 -0.011 ----- -0.078 RESID 28 (S): -0.738 -0.179 1.198 -0.713 -0.083 0.091 RESID 29 (V): -2.681 -0.485 1.197 1.710 0.361 0.218 RESID 30 (V): 1.609 -0.103 0.747 0.406 -2.124 -0.786 RESID 31 (Q): 3.159 0.611 0.970 0.537 -0.330 0.324 RESID 32 (F): -1.024 -0.179 -0.825 1.028 2.012 0.257 RESID 33 (K): -1.379 0.322 0.717 -0.071 -0.054 -0.090 RESID 34 (I): 3.433 0.215 -0.410 0.699 0.089 0.096 RESID 35 (K): 4.315 -0.026 0.361 0.756 -1.408 -0.092 RESID 36 (R): -5.826 -0.503 -0.974 1.976 -0.278 -0.809 RESID 37 (H): -2.124 0.052 -0.211 0.276 -0.728 -0.688 RESID 38 (T): 1.667 0.020 -2.687 0.105 1.230 -0.197 RESID 39 (P): ----- -0.175 0.683 0.019 -0.312 ----- RESID 40 (L): 1.071 -0.208 -1.124 0.637 1.074 0.443 RESID 41 (S): -0.023 0.042 -0.389 0.918 ----- 0.291 RESID 42 (K): -2.443 -0.071 0.144 0.979 0.273 0.164 RESID 43 (L): 5.549 -0.374 -1.326 1.101 1.441 -0.280 RESID 44 (M): -1.034 -0.195 -0.277 0.047 0.759 -0.250 RESID 45 (K): 0.876 -0.198 -0.532 0.765 0.325 0.334 RESID 46 (A): -2.868 0.063 1.671 0.071 0.215 -0.187 RESID 47 (Y): 0.147 -0.360 -0.453 0.994 -0.660 0.377 RESID 48 (C): 0.345 -0.363 -0.144 3.919 -0.644 0.252 RESID 49 (E): -2.820 -0.023 0.455 -0.020 -0.088 0.410 RESID 50 (R): 2.954 -0.187 -0.184 0.653 -0.237 0.076 RESID 51 (Q): -4.414 -0.077 -0.426 -0.185 1.633 -0.304 RESID 52 (G): 1.627 ----- 0.882 1.371 ----- -0.204 RESID 53 (L): -1.118 -0.012 -0.359 -0.129 1.337 -0.121 RESID 54 (S): -1.555 0.115 0.503 -1.063 -0.578 0.029 RESID 55 (M): 3.108 0.133 0.481 -0.178 0.574 0.034 RESID 56 (R): -0.433 0.017 -0.218 0.330 0.344 -0.167 RESID 57 (Q): -0.642 0.007 -0.938 -1.031 1.220 0.166 RESID 58 (I): 1.331 -0.163 -0.057 0.219 -0.390 -0.293 RESID 59 (R): 1.892 -0.276 -0.685 -0.584 -0.970 -0.197 RESID 60 (F): -3.949 0.435 0.664 -1.468 0.955 -0.296 RESID 61 (R): -2.228 0.118 0.068 -0.452 1.054 0.358 RESID 62 (F): -4.787 0.350 0.886 -1.966 -1.375 -0.201 RESID 63 (D): 5.137 0.003 -0.504 -0.095 -0.928 0.561 RESID 64 (G): -0.855 ----- -0.195 -0.016 ----- 0.027 RESID 65 (Q): 1.705 0.032 -0.026 0.230 0.507 0.187 RESID 66 (P): ----- -0.087 -0.141 0.141 0.132 ----- RESID 67 (I): 2.264 -0.516 0.641 1.323 -1.205 -1.024 RESID 68 (N): 6.784 -0.135 0.168 0.420 -0.512 0.995 RESID 69 (E): 2.605 -0.127 -0.783 0.688 1.340 0.272 RESID 70 (T): -8.606 -0.119 1.770 0.158 0.893 -0.461 RESID 71 (D): 2.537 -0.095 0.420 2.532 -1.340 -0.347 RESID 72 (T): 0.271 0.224 -0.455 0.007 -1.989 -0.633 RESID 73 (P): ----- 0.050 1.598 0.616 0.567 ----- RESID 74 (A): -2.937 -0.163 1.704 0.796 0.162 0.269 RESID 75 (Q): 0.244 -0.184 0.265 0.350 -0.537 0.309 RESID 76 (L): 2.331 -0.400 -1.023 0.377 0.544 -0.050 RESID 77 (E): -0.773 -0.016 0.606 0.532 -0.334 0.150 RESID 78 (M): -4.453 -0.128 -0.837 0.795 1.328 -0.777 RESID 79 (E): -2.452 0.231 -1.356 -2.636 2.373 0.733 RESID 80 (D): -2.219 0.121 0.684 1.549 0.660 0.090 RESID 81 (E): -2.523 -0.201 0.071 0.381 -2.416 0.929 RESID 82 (D): 1.834 0.050 -0.602 1.556 -1.176 0.310 RESID 83 (T): -1.595 -0.311 0.095 1.199 0.203 0.101 RESID 84 (I): 2.211 0.057 -0.593 0.416 0.613 0.252 RESID 85 (D): -1.579 0.143 -0.326 0.328 2.664 -0.067 RESID 86 (V): -4.319 0.117 0.635 -0.980 0.571 -0.560 RESID 87 (F): -0.530 -0.168 -0.015 0.120 -0.957 -0.290 RESID 88 (Q): 1.530 -0.227 -0.859 0.108 0.453 -0.132 RESID 89 (Q): -2.881 -0.323 0.284 0.997 0.621 -0.147 RESID 90 (Q): 0.017 -0.086 -0.278 0.137 0.283 0.410 RESID 91 (T): -2.939 0.095 0.005 -0.969 1.302 0.006 RESID 92 (G): -0.112 ----- 0.000 0.322 ----- 0.240 DATA CS_STAT_INFO N RMS: 2.874 ppm Count: 87 Average Difference: 0.132 +/- 2.888 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 97 Average Difference: 0.039 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.839 ppm Count: 91 Average Difference: -0.104 +/- 0.837 ppm DATA CS_STAT_INFO CA RMS: 1.020 ppm Count: 91 Average Difference: -0.309 +/- 0.978 ppm DATA CS_STAT_INFO CB RMS: 1.133 ppm Count: 84 Average Difference: -0.100 +/- 1.135 ppm DATA CS_STAT_INFO HN RMS: 0.391 ppm Count: 87 Average Difference: -0.003 +/- 0.393 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.357 124.357 121.900 2.457 RESID 2 (A): HA 4.216 4.216 4.605 -0.389 RESID 2 (A): C 177.451 177.451 176.723 0.728 RESID 2 (A): CA 52.851 52.851 52.190 0.661 RESID 2 (A): CB 19.301 19.301 19.007 0.294 RESID 2 (A): H 8.017 8.017 8.088 -0.071 RESID 3 (D): N 119.185 119.185 119.490 -0.305 RESID 3 (D): HA 4.542 4.542 4.671 -0.129 RESID 3 (D): C 176.037 176.037 175.924 0.113 RESID 3 (D): CA 54.302 54.302 53.999 0.303 RESID 3 (D): CB 41.156 41.156 40.912 0.244 RESID 3 (D): H 8.240 8.240 8.139 0.101 RESID 4 (E): N 121.096 121.096 121.068 0.028 RESID 4 (E): HA 4.231 4.231 4.253 -0.022 RESID 4 (E): C 176.194 176.194 175.680 0.514 RESID 4 (E): CA 56.263 56.263 55.970 0.293 RESID 4 (E): CB 30.430 30.430 27.269 3.161 RESID 4 (E): H 8.208 8.208 8.304 -0.096 RESID 5 (K): N 123.984 123.984 118.341 5.643 RESID 5 (K): HA 4.385 4.385 4.005 0.380 RESID 5 (K): C 174.358 174.358 174.130 0.228 RESID 5 (K): CA 54.128 54.128 56.255 -2.127 RESID 5 (K): CB 32.221 32.221 30.204 2.017 RESID 5 (K): H 8.327 8.327 8.451 -0.124 RESID 6 (P): HA 4.381 4.381 4.563 -0.182 RESID 6 (P): C 176.951 176.951 177.039 -0.088 RESID 6 (P): CA 63.660 63.660 62.781 0.879 RESID 6 (P): CB 32.022 32.022 32.298 -0.276 RESID 7 (K): N 122.482 122.482 123.821 -1.339 RESID 7 (K): HA 4.222 4.222 4.252 -0.029 RESID 7 (K): C 176.743 176.743 176.108 0.635 RESID 7 (K): CA 56.395 56.395 56.404 -0.009 RESID 7 (K): CB 32.923 32.923 32.739 0.184 RESID 7 (K): H 8.534 8.534 8.486 0.048 RESID 8 (E): N 122.135 122.135 117.332 4.803 RESID 8 (E): HA 4.228 4.228 4.161 0.067 RESID 8 (E): C 176.850 176.850 176.356 0.494 RESID 8 (E): CA 56.473 56.473 56.373 0.100 RESID 8 (E): CB 30.307 30.307 28.285 2.022 RESID 8 (E): H 8.496 8.496 8.298 0.198 RESID 9 (G): N 110.369 110.369 107.702 2.667 RESID 9 (G): C 173.903 173.903 173.592 0.311 RESID 9 (G): CA 45.244 45.244 44.570 0.674 RESID 9 (G): H 8.479 8.479 8.347 0.132 RESID 10 (V): N 119.650 119.650 121.418 -1.768 RESID 10 (V): HA 4.066 4.066 4.090 -0.024 RESID 10 (V): C 176.228 176.228 176.089 0.139 RESID 10 (V): CA 62.286 62.286 62.685 -0.399 RESID 10 (V): CB 32.727 32.727 31.835 0.892 RESID 10 (V): H 7.990 7.990 8.033 -0.043 RESID 11 (K): N 126.003 126.003 128.158 -2.155 RESID 11 (K): HA 4.389 4.389 4.612 -0.223 RESID 11 (K): C 176.694 176.694 175.036 1.658 RESID 11 (K): CA 56.141 56.141 55.868 0.273 RESID 11 (K): CB 32.958 32.958 33.322 -0.364 RESID 11 (K): H 8.543 8.543 8.625 -0.082 RESID 12 (T): N 116.466 116.466 115.774 0.692 RESID 12 (T): HA 4.262 4.262 4.576 -0.314 RESID 12 (T): C 174.495 174.495 174.283 0.212 RESID 12 (T): CA 61.914 61.914 61.704 0.210 RESID 12 (T): CB 69.737 69.737 70.092 -0.355 RESID 12 (T): H 8.269 8.269 7.784 0.485 RESID 13 (E): N 123.263 123.263 124.382 -1.119 RESID 13 (E): HA 4.260 4.260 4.575 -0.315 RESID 13 (E): C 175.984 175.984 175.945 0.039 RESID 13 (E): CA 56.475 56.475 55.560 0.915 RESID 13 (E): CB 30.476 30.476 31.487 -1.011 RESID 13 (E): H 8.520 8.520 8.463 0.057 RESID 14 (N): N 120.049 120.049 117.149 2.900 RESID 14 (N): HA 4.922 4.922 4.489 0.433 RESID 14 (N): C 174.762 174.762 173.783 0.979 RESID 14 (N): CA 52.976 52.976 53.348 -0.372 RESID 14 (N): CB 38.747 38.747 37.693 1.054 RESID 14 (N): H 8.544 8.544 8.689 -0.145 RESID 15 (N): N 120.520 120.520 117.444 3.076 RESID 15 (N): HA 4.638 4.638 4.772 -0.134 RESID 15 (N): C 174.866 174.866 174.509 0.357 RESID 15 (N): CA 53.310 53.310 52.229 1.081 RESID 15 (N): CB 39.038 39.038 38.934 0.104 RESID 15 (N): H 8.640 8.640 7.991 0.649 RESID 16 (D): N 119.777 119.777 124.324 -4.547 RESID 16 (D): HA 4.560 4.560 4.740 -0.180 RESID 16 (D): C 175.853 175.853 174.945 0.908 RESID 16 (D): CA 54.473 54.473 52.871 1.602 RESID 16 (D): CB 40.958 40.958 40.769 0.189 RESID 16 (D): H 8.351 8.351 8.822 -0.471 RESID 17 (H): N 117.026 117.026 120.851 -3.825 RESID 17 (H): HA 4.814 4.814 5.199 -0.385 RESID 17 (H): C 174.959 174.959 173.404 1.555 RESID 17 (H): CA 57.197 57.197 54.372 2.825 RESID 17 (H): CB 32.020 32.020 32.483 -0.463 RESID 17 (H): H 8.181 8.181 7.753 0.428 RESID 18 (I): N 117.742 117.742 115.769 1.973 RESID 18 (I): HA 4.597 4.597 4.597 -0.000 RESID 18 (I): C 172.756 172.756 174.406 -1.650 RESID 18 (I): CA 59.776 59.776 59.142 0.634 RESID 18 (I): CB 42.222 42.222 41.804 0.418 RESID 18 (I): H 9.123 9.123 8.983 0.140 RESID 19 (N): N 122.452 122.452 120.348 2.104 RESID 19 (N): HA 5.438 5.438 5.400 0.038 RESID 19 (N): C 174.654 174.654 174.597 0.057 RESID 19 (N): CA 52.270 52.270 52.223 0.047 RESID 19 (N): CB 40.286 40.286 39.678 0.608 RESID 19 (N): H 8.999 8.999 8.540 0.459 RESID 20 (L): N 123.320 123.320 124.422 -1.102 RESID 20 (L): HA 5.076 5.076 4.869 0.207 RESID 20 (L): C 175.761 175.761 175.927 -0.166 RESID 20 (L): CA 52.915 52.915 53.243 -0.328 RESID 20 (L): CB 46.773 46.773 42.886 3.888 RESID 20 (L): H 9.035 9.035 9.305 -0.270 RESID 21 (K): N 120.598 120.598 124.588 -3.990 RESID 21 (K): HA 4.879 4.879 5.139 -0.260 RESID 21 (K): C 175.198 175.198 174.925 0.273 RESID 21 (K): CA 55.039 55.039 54.771 0.268 RESID 21 (K): CB 34.531 34.531 35.987 -1.456 RESID 21 (K): H 8.638 8.638 9.117 -0.479 RESID 22 (V): N 121.555 121.555 125.361 -3.806 RESID 22 (V): HA 4.888 4.888 4.388 0.500 RESID 22 (V): C 175.437 175.437 173.734 1.703 RESID 22 (V): CA 61.217 61.217 61.252 -0.035 RESID 22 (V): CB 32.552 32.552 33.629 -1.077 RESID 22 (V): H 9.184 9.184 9.363 -0.179 RESID 23 (A): N 133.027 133.027 129.953 3.074 RESID 23 (A): HA 5.249 5.249 5.186 0.063 RESID 23 (A): C 176.917 176.917 176.052 0.865 RESID 23 (A): CA 50.781 50.781 50.276 0.505 RESID 23 (A): CB 21.085 21.085 22.242 -1.157 RESID 23 (A): H 9.295 9.295 8.992 0.303 RESID 24 (G): N 109.945 109.945 110.500 -0.555 RESID 24 (G): C 175.915 175.915 175.075 0.840 RESID 24 (G): CA 43.805 43.805 43.497 0.308 RESID 24 (G): H 8.617 8.617 9.075 -0.458 RESID 25 (Q): N 120.801 120.801 123.517 -2.716 RESID 25 (Q): HA 4.149 4.149 3.861 0.288 RESID 25 (Q): C 175.932 175.932 176.922 -0.990 RESID 25 (Q): CA 57.766 57.766 57.778 -0.012 RESID 25 (Q): CB 28.730 28.730 28.209 0.521 RESID 25 (Q): H 9.023 9.023 8.359 0.664 RESID 26 (D): N 116.965 116.965 118.692 -1.727 RESID 26 (D): HA 4.492 4.492 4.518 -0.026 RESID 26 (D): C 176.827 176.827 177.282 -0.455 RESID 26 (D): CA 53.178 53.178 54.003 -0.825 RESID 26 (D): CB 40.072 40.072 40.960 -0.888 RESID 26 (D): H 8.293 8.293 8.057 0.236 RESID 27 (G): N 108.378 108.378 106.312 2.066 RESID 27 (G): C 174.270 174.270 174.455 -0.185 RESID 27 (G): CA 45.234 45.234 44.975 0.259 RESID 27 (G): H 7.894 7.894 7.932 -0.038 RESID 28 (S): N 116.942 116.942 118.663 -1.721 RESID 28 (S): HA 4.325 4.325 4.460 -0.135 RESID 28 (S): C 174.488 174.488 173.316 1.172 RESID 28 (S): CA 58.470 58.470 59.606 -1.136 RESID 28 (S): CB 63.794 63.794 64.082 -0.288 RESID 28 (S): H 8.016 8.016 7.666 0.350 RESID 29 (V): N 122.579 122.579 126.066 -3.487 RESID 29 (V): HA 4.949 4.949 5.427 -0.478 RESID 29 (V): C 175.460 175.460 174.258 1.202 RESID 29 (V): CA 61.963 61.963 60.732 1.231 RESID 29 (V): CB 35.098 35.098 35.482 -0.384 RESID 29 (V): H 8.596 8.596 8.295 0.301 RESID 30 (V): N 127.346 127.346 126.827 0.519 RESID 30 (V): HA 4.338 4.338 4.451 -0.113 RESID 30 (V): C 174.278 174.278 173.381 0.897 RESID 30 (V): CA 60.940 60.940 60.552 0.388 RESID 30 (V): CB 34.937 34.937 37.002 -2.065 RESID 30 (V): H 8.616 8.616 9.317 -0.701 RESID 31 (Q): N 125.275 125.275 121.983 3.292 RESID 31 (Q): HA 5.187 5.187 4.606 0.581 RESID 31 (Q): C 174.809 174.809 174.087 0.722 RESID 31 (Q): CA 55.144 55.144 54.337 0.807 RESID 31 (Q): CB 31.136 31.136 31.405 -0.269 RESID 31 (Q): H 8.509 8.509 8.139 0.370 RESID 32 (F): N 121.076 121.076 124.160 -3.084 RESID 32 (F): HA 4.691 4.691 4.820 -0.129 RESID 32 (F): C 173.581 173.581 174.126 -0.545 RESID 32 (F): CA 57.443 57.443 56.947 0.496 RESID 32 (F): CB 44.791 44.791 42.597 2.194 RESID 32 (F): H 9.092 9.092 9.179 -0.087 RESID 33 (K): N 122.799 122.799 123.938 -1.139 RESID 33 (K): HA 5.322 5.322 5.045 0.277 RESID 33 (K): C 176.085 176.085 175.834 0.251 RESID 33 (K): CA 55.498 55.498 55.962 -0.464 RESID 33 (K): CB 33.944 33.944 33.478 0.466 RESID 33 (K): H 8.492 8.492 8.640 -0.148 RESID 34 (I): N 122.657 122.657 119.170 3.487 RESID 34 (I): HA 4.828 4.828 4.693 0.135 RESID 34 (I): C 173.499 173.499 174.343 -0.844 RESID 34 (I): CA 59.376 59.376 58.499 0.877 RESID 34 (I): CB 42.330 42.330 42.318 0.012 RESID 34 (I): H 8.992 8.992 8.898 0.094 RESID 35 (K): N 124.059 124.059 120.278 3.781 RESID 35 (K): HA 4.445 4.445 4.497 -0.052 RESID 35 (K): C 178.483 178.483 178.248 0.235 RESID 35 (K): CA 56.904 56.904 56.443 0.461 RESID 35 (K): CB 32.287 32.287 33.516 -1.229 RESID 35 (K): H 8.300 8.300 8.415 -0.115 RESID 36 (R): N 117.933 117.933 124.727 -6.794 RESID 36 (R): HA 3.578 3.578 4.039 -0.461 RESID 36 (R): C 175.738 175.738 176.864 -1.126 RESID 36 (R): CA 59.837 59.837 58.703 1.134 RESID 36 (R): CB 29.821 29.821 30.302 -0.481 RESID 36 (R): H 8.100 8.100 8.942 -0.842 RESID 37 (H): N 111.539 111.539 112.695 -1.156 RESID 37 (H): HA 4.770 4.770 4.693 0.077 RESID 37 (H): C 174.708 174.708 174.607 0.101 RESID 37 (H): CA 55.295 55.295 54.980 0.315 RESID 37 (H): CB 29.599 29.599 30.154 -0.555 RESID 37 (H): H 7.851 7.851 8.375 -0.524 RESID 38 (T): N 121.519 121.519 119.559 1.960 RESID 38 (T): HA 4.535 4.535 4.442 0.093 RESID 38 (T): C 169.861 169.861 172.784 -2.923 RESID 38 (T): CA 60.631 60.631 61.608 -0.977 RESID 38 (T): CB 70.619 70.619 69.525 1.094 RESID 38 (T): H 7.418 7.418 7.748 -0.330 RESID 39 (P): HA 4.233 4.233 4.481 -0.248 RESID 39 (P): C 178.342 178.342 177.808 0.534 RESID 39 (P): CA 62.694 62.694 62.463 0.231 RESID 39 (P): CB 32.187 32.187 32.507 -0.320 RESID 40 (L): N 122.652 122.652 122.046 0.606 RESID 40 (L): HA 3.763 3.763 3.974 -0.211 RESID 40 (L): C 177.273 177.273 178.440 -1.167 RESID 40 (L): CA 57.410 57.410 56.804 0.606 RESID 40 (L): CB 41.635 41.635 40.586 1.049 RESID 40 (L): H 9.039 9.039 8.350 0.689 RESID 41 (S): N 115.534 115.534 115.524 0.010 RESID 41 (S): HA 3.911 3.911 3.838 0.073 RESID 41 (S): C 175.944 175.944 176.247 -0.303 RESID 41 (S): CA 62.095 62.095 61.297 0.798 RESID 41 (S): H 8.352 8.352 8.100 0.252 RESID 42 (K): N 119.411 119.411 121.728 -2.317 RESID 42 (K): HA 3.944 3.944 3.986 -0.042 RESID 42 (K): C 179.055 179.055 178.944 0.111 RESID 42 (K): CA 59.789 59.789 58.675 1.114 RESID 42 (K): CB 32.204 32.204 31.677 0.527 RESID 42 (K): H 7.710 7.710 7.602 0.108 RESID 43 (L): N 122.133 122.133 116.644 5.489 RESID 43 (L): HA 3.560 3.560 3.828 -0.268 RESID 43 (L): C 177.280 177.280 178.607 -1.327 RESID 43 (L): CA 58.004 58.004 56.902 1.102 RESID 43 (L): CB 42.088 42.088 40.556 1.532 RESID 43 (L): H 6.991 6.991 7.214 -0.223 RESID 44 (M): N 119.066 119.066 120.550 -1.484 RESID 44 (M): HA 3.243 3.243 3.465 -0.222 RESID 44 (M): C 177.827 177.827 177.970 -0.143 RESID 44 (M): CA 59.623 59.623 59.559 0.065 RESID 44 (M): CB 32.771 32.771 32.061 0.710 RESID 44 (M): H 8.264 8.264 8.449 -0.185 RESID 45 (K): N 118.638 118.638 118.254 0.384 RESID 45 (K): HA 3.972 3.972 4.158 -0.186 RESID 45 (K): C 178.769 178.769 178.976 -0.207 RESID 45 (K): CA 59.871 59.871 58.785 1.086 RESID 45 (K): CB 32.637 32.637 31.843 0.794 RESID 45 (K): H 8.276 8.276 8.266 0.010 RESID 46 (A): N 121.840 121.840 123.876 -2.036 RESID 46 (A): HA 4.233 4.233 4.351 -0.118 RESID 46 (A): C 180.750 180.750 179.673 1.077 RESID 46 (A): CA 55.038 55.038 54.922 0.116 RESID 46 (A): CB 18.475 18.475 18.290 0.185 RESID 46 (A): H 7.542 7.542 7.654 -0.112 RESID 47 (Y): N 120.288 120.288 119.582 0.706 RESID 47 (Y): HA 4.069 4.069 4.405 -0.336 RESID 47 (Y): C 176.899 176.899 177.578 -0.679 RESID 47 (Y): CA 62.994 62.994 62.069 0.925 RESID 47 (Y): CB 38.197 38.197 38.610 -0.413 RESID 47 (Y): H 8.847 8.847 8.437 0.410 RESID 48 (C): N 117.129 117.129 117.438 -0.309 RESID 48 (C): HA 3.754 3.754 4.016 -0.262 RESID 48 (C): C 177.235 177.235 177.240 -0.005 RESID 48 (C): CA 65.706 65.706 64.508 1.198 RESID 48 (C): CB 26.125 26.125 27.596 -1.471 RESID 48 (C): H 8.366 8.366 8.026 0.340 RESID 49 (E): N 118.750 118.750 119.825 -1.075 RESID 49 (E): HA 4.050 4.050 4.039 0.011 RESID 49 (E): C 179.244 179.244 178.369 0.875 RESID 49 (E): CA 59.146 59.146 59.194 -0.048 RESID 49 (E): CB 29.547 29.547 29.467 0.080 RESID 49 (E): H 8.287 8.287 8.311 -0.024 RESID 50 (R): N 119.692 119.692 116.259 3.433 RESID 50 (R): HA 4.045 4.045 4.255 -0.210 RESID 50 (R): C 178.053 178.053 178.110 -0.057 RESID 50 (R): CA 58.720 58.720 57.945 0.775 RESID 50 (R): CB 30.096 30.096 30.430 -0.334 RESID 50 (R): H 8.022 8.022 7.795 0.227 RESID 51 (Q): N 112.560 112.560 117.051 -4.491 RESID 51 (Q): HA 4.251 4.251 4.330 -0.079 RESID 51 (Q): C 176.189 176.189 176.599 -0.410 RESID 51 (Q): CA 54.707 54.707 54.857 -0.150 RESID 51 (Q): CB 30.485 30.485 28.908 1.577 RESID 51 (Q): H 7.757 7.757 7.992 -0.235 RESID 52 (G): N 109.931 109.931 108.635 1.296 RESID 52 (G): C 174.534 174.534 173.623 0.911 RESID 52 (G): CA 46.763 46.763 45.473 1.290 RESID 52 (G): H 7.717 7.717 8.032 -0.315 RESID 53 (L): N 119.090 119.090 120.303 -1.213 RESID 53 (L): HA 4.665 4.665 4.692 -0.027 RESID 53 (L): C 175.849 175.849 176.245 -0.396 RESID 53 (L): CA 52.898 52.898 53.111 -0.213 RESID 53 (L): CB 45.944 45.944 44.572 1.372 RESID 53 (L): H 8.072 8.072 8.050 0.022 RESID 54 (S): N 114.717 114.717 117.150 -2.433 RESID 54 (S): HA 4.729 4.729 4.745 -0.016 RESID 54 (S): C 175.812 175.812 175.439 0.373 RESID 54 (S): CA 56.303 56.303 56.435 -0.132 RESID 54 (S): CB 64.421 64.421 64.701 -0.280 RESID 54 (S): H 8.528 8.528 8.486 0.042 RESID 55 (M): N 126.367 126.367 124.607 1.760 RESID 55 (M): HA 4.308 4.308 4.230 0.078 RESID 55 (M): C 177.479 177.479 177.115 0.364 RESID 55 (M): CA 57.852 57.852 58.414 -0.562 RESID 55 (M): CB 32.631 32.631 32.144 0.487 RESID 55 (M): H 9.001 9.001 9.014 -0.013 RESID 56 (R): N 114.267 114.267 114.797 -0.530 RESID 56 (R): HA 4.269 4.269 4.250 0.019 RESID 56 (R): C 177.454 177.454 178.095 -0.641 RESID 56 (R): CA 57.480 57.480 57.440 0.040 RESID 56 (R): CB 30.111 30.111 29.690 0.421 RESID 56 (R): H 8.044 8.044 8.336 -0.292 RESID 57 (Q): N 115.692 115.692 117.266 -1.574 RESID 57 (Q): HA 4.440 4.440 4.297 0.143 RESID 57 (Q): C 175.187 175.187 176.797 -1.610 RESID 57 (Q): CA 55.887 55.887 58.158 -2.271 RESID 57 (Q): CB 31.048 31.048 30.017 1.031 RESID 57 (Q): H 7.825 7.825 7.606 0.219 RESID 58 (I): N 115.269 115.269 115.464 -0.195 RESID 58 (I): HA 4.967 4.967 4.926 0.041 RESID 58 (I): C 174.254 174.254 175.700 -1.446 RESID 58 (I): CA 58.963 58.963 59.664 -0.701 RESID 58 (I): CB 41.220 41.220 39.721 1.499 RESID 58 (I): H 7.330 7.330 8.212 -0.882 RESID 59 (R): N 121.193 121.193 120.411 0.782 RESID 59 (R): HA 4.615 4.615 4.811 -0.196 RESID 59 (R): C 173.710 173.710 174.423 -0.713 RESID 59 (R): CA 53.767 53.767 54.655 -0.888 RESID 59 (R): CB 33.272 33.272 33.831 -0.559 RESID 59 (R): H 8.481 8.481 8.536 -0.055 RESID 60 (F): N 120.143 120.143 125.017 -4.874 RESID 60 (F): HA 5.312 5.312 4.771 0.541 RESID 60 (F): C 176.008 176.008 175.492 0.516 RESID 60 (F): CA 56.197 56.197 57.912 -1.715 RESID 60 (F): CB 41.686 41.686 40.307 1.379 RESID 60 (F): H 9.077 9.077 9.357 -0.280 RESID 61 (R): N 121.905 121.905 124.041 -2.136 RESID 61 (R): HA 5.215 5.215 4.996 0.219 RESID 61 (R): C 173.746 173.746 173.701 0.045 RESID 61 (R): CA 54.878 54.878 55.330 -0.452 RESID 61 (R): CB 35.959 35.959 34.901 1.058 RESID 61 (R): H 9.557 9.557 9.117 0.440 RESID 62 (F): N 120.262 120.262 125.203 -4.941 RESID 62 (F): HA 5.322 5.322 4.934 0.388 RESID 62 (F): C 175.229 175.229 174.327 0.902 RESID 62 (F): CA 55.932 55.932 58.039 -2.107 RESID 62 (F): CB 41.890 41.890 43.120 -1.230 RESID 62 (F): H 8.993 8.993 9.209 -0.216 RESID 63 (D): N 132.180 132.180 126.829 5.351 RESID 63 (D): HA 4.010 4.010 4.092 -0.082 RESID 63 (D): C 175.892 175.892 176.370 -0.478 RESID 63 (D): CA 54.508 54.508 54.797 -0.289 RESID 63 (D): CB 39.233 39.233 40.322 -1.089 RESID 63 (D): H 9.496 9.496 9.049 0.447 RESID 64 (G): N 102.559 102.559 103.564 -1.005 RESID 64 (G): C 173.980 173.980 174.562 -0.582 RESID 64 (G): CA 45.237 45.237 45.295 -0.058 RESID 64 (G): H 8.722 8.722 8.743 -0.021 RESID 65 (Q): N 120.799 120.799 121.448 -0.649 RESID 65 (Q): HA 4.904 4.904 4.812 0.092 RESID 65 (Q): C 173.282 173.282 173.725 -0.443 RESID 65 (Q): CA 52.237 52.237 52.286 -0.049 RESID 65 (Q): CB 30.021 30.021 28.806 1.215 RESID 65 (Q): H 7.878 7.878 7.627 0.251 RESID 66 (P): HA 4.691 4.691 4.720 -0.029 RESID 66 (P): C 176.295 176.295 176.425 -0.130 RESID 66 (P): CA 63.299 63.299 63.092 0.207 RESID 66 (P): CB 32.410 32.410 32.319 0.091 RESID 67 (I): N 119.571 119.571 117.446 2.125 RESID 67 (I): HA 4.399 4.399 4.922 -0.523 RESID 67 (I): C 175.006 175.006 174.460 0.546 RESID 67 (I): CA 60.322 60.322 59.094 1.228 RESID 67 (I): CB 40.314 40.314 41.233 -0.919 RESID 67 (I): H 7.914 7.914 8.956 -1.042 RESID 68 (N): N 123.953 123.953 116.918 7.035 RESID 68 (N): HA 4.976 4.976 5.099 -0.123 RESID 68 (N): C 175.971 175.971 175.701 0.270 RESID 68 (N): CA 51.994 51.994 51.711 0.283 RESID 68 (N): CB 41.074 41.074 41.648 -0.574 RESID 68 (N): H 9.208 9.208 8.189 1.019 RESID 69 (E): N 120.143 120.143 118.331 1.812 RESID 69 (E): HA 3.741 3.741 3.900 -0.159 RESID 69 (E): C 175.838 175.838 176.775 -0.937 RESID 69 (E): CA 59.799 59.799 58.849 0.950 RESID 69 (E): CB 30.629 30.629 29.291 1.338 RESID 69 (E): H 9.077 9.077 8.844 0.233 RESID 70 (T): N 102.126 102.126 111.219 -9.093 RESID 70 (T): HA 4.158 4.158 4.296 -0.138 RESID 70 (T): C 175.613 175.613 173.815 1.798 RESID 70 (T): CA 61.574 61.574 61.312 0.262 RESID 70 (T): CB 69.309 69.309 68.236 1.073 RESID 70 (T): H 7.237 7.237 7.739 -0.502 RESID 71 (D): N 123.257 123.257 121.343 1.914 RESID 71 (D): HA 4.723 4.723 4.774 -0.051 RESID 71 (D): C 175.050 175.050 174.833 0.217 RESID 71 (D): CA 55.242 55.242 52.941 2.301 RESID 71 (D): CB 42.034 42.034 42.812 -0.778 RESID 71 (D): H 7.545 7.545 7.815 -0.270 RESID 72 (T): N 108.703 108.703 109.898 -1.195 RESID 72 (T): HA 5.040 5.040 4.775 0.265 RESID 72 (T): C 173.366 173.366 173.928 -0.562 RESID 72 (T): CA 57.480 57.480 58.339 -0.859 RESID 72 (T): CB 69.394 69.394 71.146 -1.752 RESID 72 (T): H 7.416 7.416 8.174 -0.758 RESID 73 (P): HA 4.207 4.207 4.220 -0.013 RESID 73 (P): C 178.772 178.772 177.644 1.128 RESID 73 (P): CA 65.600 65.600 65.045 0.555 RESID 73 (P): CB 32.155 32.155 31.719 0.436 RESID 74 (A): N 116.924 116.924 120.207 -3.283 RESID 74 (A): HA 4.028 4.028 4.108 -0.080 RESID 74 (A): C 181.479 181.479 179.433 2.046 RESID 74 (A): CA 54.630 54.630 54.232 0.398 RESID 74 (A): CB 18.428 18.428 18.198 0.230 RESID 74 (A): H 8.296 8.296 7.817 0.479 RESID 75 (Q): N 120.198 120.198 118.839 1.359 RESID 75 (Q): HA 3.989 3.989 4.161 -0.172 RESID 75 (Q): C 177.971 177.971 178.011 -0.040 RESID 75 (Q): CA 58.460 58.460 58.149 0.311 RESID 75 (Q): CB 28.722 28.722 29.111 -0.389 RESID 75 (Q): H 7.978 7.978 7.487 0.491 RESID 76 (L): N 116.933 116.933 113.127 3.806 RESID 76 (L): HA 4.327 4.327 4.527 -0.200 RESID 76 (L): C 174.709 174.709 175.726 -1.017 RESID 76 (L): CA 54.373 54.373 54.414 -0.042 RESID 76 (L): CB 42.176 42.176 42.172 0.004 RESID 76 (L): H 7.407 7.407 7.490 -0.083 RESID 77 (E): N 114.084 114.084 116.286 -2.202 RESID 77 (E): HA 3.802 3.802 3.920 -0.118 RESID 77 (E): C 176.036 176.036 175.286 0.750 RESID 77 (E): CA 57.246 57.246 56.905 0.341 RESID 77 (E): CB 26.480 26.480 27.357 -0.877 RESID 77 (E): H 7.692 7.692 7.467 0.225 RESID 78 (M): N 116.523 116.523 120.477 -3.954 RESID 78 (M): HA 4.210 4.210 4.461 -0.251 RESID 78 (M): C 175.182 175.182 175.632 -0.450 RESID 78 (M): CA 56.863 56.863 56.029 0.834 RESID 78 (M): CB 34.776 34.776 34.032 0.744 RESID 78 (M): H 7.794 7.794 8.467 -0.673 RESID 79 (E): N 121.947 121.947 123.328 -1.381 RESID 79 (E): HA 4.491 4.491 4.526 -0.035 RESID 79 (E): C 174.576 174.576 175.720 -1.144 RESID 79 (E): CA 53.549 53.549 54.775 -1.226 RESID 79 (E): CB 33.202 33.202 31.289 1.913 RESID 79 (E): H 9.387 9.387 8.658 0.729 RESID 80 (D): N 118.098 118.098 119.260 -1.162 RESID 80 (D): HA 4.526 4.526 4.503 0.023 RESID 80 (D): C 177.424 177.424 176.427 0.997 RESID 80 (D): CA 56.902 56.902 54.808 2.094 RESID 80 (D): CB 41.911 41.911 41.356 0.555 RESID 80 (D): H 8.471 8.471 8.412 0.059 RESID 81 (E): N 116.425 116.425 117.431 -1.006 RESID 81 (E): HA 3.713 3.713 3.883 -0.170 RESID 81 (E): C 175.549 175.549 175.848 -0.299 RESID 81 (E): CA 58.291 58.291 58.082 0.209 RESID 81 (E): CB 26.258 26.258 28.430 -2.172 RESID 81 (E): H 9.510 9.510 8.902 0.608 RESID 82 (D): N 120.671 120.671 119.380 1.291 RESID 82 (D): HA 4.866 4.866 4.791 0.075 RESID 82 (D): C 174.496 174.496 175.126 -0.630 RESID 82 (D): CA 55.881 55.881 54.538 1.343 RESID 82 (D): CB 42.038 42.038 43.097 -1.059 RESID 82 (D): H 8.025 8.025 7.730 0.295 RESID 83 (T): N 113.661 113.661 116.585 -2.924 RESID 83 (T): HA 5.183 5.183 5.470 -0.287 RESID 83 (T): C 174.030 174.030 174.167 -0.137 RESID 83 (T): CA 62.228 62.228 61.482 0.746 RESID 83 (T): CB 71.495 71.495 71.013 0.482 RESID 83 (T): H 8.430 8.430 8.386 0.044 RESID 84 (I): N 127.249 127.249 125.825 1.424 RESID 84 (I): HA 4.548 4.548 4.449 0.099 RESID 84 (I): C 173.653 173.653 174.384 -0.731 RESID 84 (I): CA 60.477 60.477 60.216 0.261 RESID 84 (I): CB 40.992 40.992 40.129 0.863 RESID 84 (I): H 9.469 9.469 9.237 0.232 RESID 85 (D): N 126.432 126.432 128.528 -2.096 RESID 85 (D): HA 5.306 5.306 5.154 0.152 RESID 85 (D): C 174.862 174.862 175.251 -0.389 RESID 85 (D): CA 54.132 54.132 53.845 0.287 RESID 85 (D): CB 44.907 44.907 42.146 2.761 RESID 85 (D): H 9.018 9.018 8.979 0.039 RESID 86 (V): N 118.699 118.699 122.978 -4.279 RESID 86 (V): HA 4.692 4.692 4.557 0.135 RESID 86 (V): C 174.851 174.851 174.254 0.597 RESID 86 (V): CA 60.109 60.109 61.075 -0.966 RESID 86 (V): CB 34.234 34.234 33.741 0.493 RESID 86 (V): H 7.797 7.797 8.099 -0.302 RESID 87 (F): N 124.649 124.649 125.231 -0.582 RESID 87 (F): HA 4.696 4.696 4.908 -0.212 RESID 87 (F): C 174.190 174.190 174.136 0.054 RESID 87 (F): CA 56.195 56.195 56.040 0.155 RESID 87 (F): CB 42.049 42.049 42.929 -0.880 RESID 87 (F): H 8.671 8.671 8.695 -0.024 RESID 88 (Q): N 121.567 121.567 119.562 2.005 RESID 88 (Q): HA 4.624 4.624 4.568 0.056 RESID 88 (Q): C 175.350 175.350 175.594 -0.244 RESID 88 (Q): CA 55.415 55.415 55.297 0.118 RESID 88 (Q): CB 29.947 29.947 29.311 0.636 RESID 88 (Q): H 8.655 8.655 8.728 -0.073 RESID 89 (Q): N 123.164 123.164 123.634 -0.470 RESID 89 (Q): HA 4.313 4.313 4.574 -0.261 RESID 89 (Q): C 175.364 175.364 175.933 -0.569 RESID 89 (Q): CA 55.713 55.713 54.302 1.411 RESID 89 (Q): CB 29.759 29.759 30.543 -0.784 RESID 89 (Q): H 8.347 8.347 8.568 -0.221 RESID 90 (Q): N 123.131 123.131 114.297 8.834 RESID 90 (Q): HA 4.255 4.255 4.250 0.005 RESID 90 (Q): C 176.156 176.156 175.894 0.262 RESID 90 (Q): CA 56.220 56.220 57.413 -1.193 RESID 90 (Q): CB 29.587 29.587 26.632 2.955 RESID 90 (Q): H 8.705 8.705 8.976 -0.271 RESID 91 (T): N 115.767 115.767 112.089 3.678 RESID 91 (T): HA 4.355 4.355 4.342 0.013 RESID 91 (T): C 174.980 174.980 176.078 -1.098 RESID 91 (T): CA 62.013 62.013 63.286 -1.273 RESID 91 (T): CB 69.846 69.846 68.936 0.910 RESID 91 (T): H 8.359 8.359 7.800 0.559 RESID 92 (G): N 111.903 111.903 108.622 3.281 RESID 92 (G): C 173.616 173.616 174.728 -1.112 RESID 92 (G): CA 45.293 45.293 44.584 0.709 RESID 92 (G): H 8.527 8.527 8.519 0.008 N HA C CA CB H RESID 3 (D): -0.305 -0.129 0.113 0.303 0.244 0.101 RESID 4 (E): 0.028 -0.022 0.514 0.293 3.161 -0.096 RESID 5 (K): 5.643 0.380 0.228 -2.127 2.017 -0.124 RESID 6 (P): ----- -0.182 -0.088 0.879 -0.276 ----- RESID 7 (K): -1.339 -0.029 0.635 -0.009 0.184 0.048 RESID 8 (E): 4.803 0.067 0.494 0.100 2.022 0.198 RESID 9 (G): 2.667 ----- 0.311 0.674 ----- 0.132 RESID 10 (V): -1.768 -0.024 0.139 -0.399 0.892 -0.043 RESID 11 (K): -2.155 -0.223 1.658 0.273 -0.364 -0.082 RESID 12 (T): 0.692 -0.314 0.212 0.210 -0.355 0.485 RESID 13 (E): -1.119 -0.315 0.039 0.915 -1.011 0.057 RESID 14 (N): 2.900 0.433 0.979 -0.372 1.054 -0.145 RESID 15 (N): 3.076 -0.134 0.357 1.081 0.104 0.649 RESID 16 (D): -4.547 -0.180 0.908 1.602 0.189 -0.471 RESID 17 (H): -3.825 -0.385 1.555 2.825 -0.463 0.428 RESID 18 (I): 1.973 -0.000 -1.650 0.634 0.418 0.140 RESID 19 (N): 2.104 0.038 0.057 0.047 0.608 0.459 RESID 20 (L): -1.102 0.207 -0.166 -0.328 3.888 -0.270 RESID 21 (K): -3.990 -0.260 0.273 0.268 -1.456 -0.479 RESID 22 (V): -3.806 0.500 1.703 -0.035 -1.077 -0.179 RESID 23 (A): 3.074 0.063 0.865 0.505 -1.157 0.303 RESID 24 (G): -0.555 ----- 0.840 0.308 ----- -0.458 RESID 25 (Q): -2.716 0.288 -0.990 -0.012 0.521 0.664 RESID 26 (D): -1.727 -0.026 -0.455 -0.825 -0.888 0.236 RESID 27 (G): 2.066 ----- -0.185 0.259 ----- -0.038 RESID 28 (S): -1.721 -0.135 1.172 -1.136 -0.288 0.350 RESID 29 (V): -3.487 -0.478 1.202 1.231 -0.384 0.301 RESID 30 (V): 0.519 -0.113 0.897 0.388 -2.065 -0.701 RESID 31 (Q): 3.292 0.581 0.722 0.807 -0.269 0.370 RESID 32 (F): -3.084 -0.129 -0.545 0.496 2.194 -0.087 RESID 33 (K): -1.139 0.277 0.251 -0.464 0.466 -0.148 RESID 34 (I): 3.487 0.135 -0.844 0.877 0.012 0.094 RESID 35 (K): 3.781 -0.052 0.235 0.461 -1.229 -0.115 RESID 36 (R): -6.794 -0.461 -1.126 1.134 -0.481 -0.842 RESID 37 (H): -1.156 0.077 0.101 0.315 -0.555 -0.524 RESID 38 (T): 1.960 0.093 -2.923 -0.977 1.094 -0.330 RESID 39 (P): ----- -0.248 0.534 0.231 -0.320 ----- RESID 40 (L): 0.606 -0.211 -1.167 0.606 1.049 0.689 RESID 41 (S): 0.010 0.073 -0.303 0.798 ----- 0.252 RESID 42 (K): -2.317 -0.042 0.111 1.114 0.527 0.108 RESID 43 (L): 5.489 -0.268 -1.327 1.102 1.532 -0.223 RESID 44 (M): -1.484 -0.222 -0.143 0.065 0.710 -0.185 RESID 45 (K): 0.384 -0.186 -0.207 1.086 0.794 0.010 RESID 46 (A): -2.036 -0.118 1.077 0.116 0.185 -0.112 RESID 47 (Y): 0.706 -0.336 -0.679 0.925 -0.413 0.410 RESID 48 (C): -0.309 -0.262 -0.005 1.198 -1.471 0.340 RESID 49 (E): -1.075 0.011 0.875 -0.048 0.080 -0.024 RESID 50 (R): 3.433 -0.210 -0.057 0.775 -0.334 0.227 RESID 51 (Q): -4.491 -0.079 -0.410 -0.150 1.577 -0.235 RESID 52 (G): 1.296 ----- 0.911 1.290 ----- -0.315 RESID 53 (L): -1.213 -0.027 -0.396 -0.213 1.372 0.022 RESID 54 (S): -2.433 -0.016 0.373 -0.132 -0.280 0.042 RESID 55 (M): 1.760 0.078 0.364 -0.562 0.487 -0.013 RESID 56 (R): -0.530 0.019 -0.641 0.040 0.421 -0.292 RESID 57 (Q): -1.574 0.143 -1.610 -2.271 1.031 0.219 RESID 58 (I): -0.195 0.041 -1.446 -0.701 1.499 -0.882 RESID 59 (R): 0.782 -0.196 -0.713 -0.888 -0.559 -0.055 RESID 60 (F): -4.874 0.541 0.516 -1.715 1.379 -0.280 RESID 61 (R): -2.136 0.219 0.045 -0.452 1.058 0.440 RESID 62 (F): -4.941 0.388 0.902 -2.107 -1.230 -0.216 RESID 63 (D): 5.351 -0.082 -0.478 -0.289 -1.089 0.447 RESID 64 (G): -1.005 ----- -0.582 -0.058 ----- -0.021 RESID 65 (Q): -0.649 0.092 -0.443 -0.049 1.215 0.251 RESID 66 (P): ----- -0.029 -0.130 0.207 0.091 ----- RESID 67 (I): 2.125 -0.523 0.546 1.228 -0.919 -1.042 RESID 68 (N): 7.035 -0.123 0.270 0.283 -0.574 1.019 RESID 69 (E): 1.812 -0.159 -0.937 0.950 1.338 0.233 RESID 70 (T): -9.093 -0.138 1.798 0.262 1.073 -0.502 RESID 71 (D): 1.914 -0.051 0.217 2.301 -0.778 -0.270 RESID 72 (T): -1.195 0.265 -0.562 -0.859 -1.752 -0.758 RESID 73 (P): ----- -0.013 1.128 0.555 0.436 ----- RESID 74 (A): -3.283 -0.080 2.046 0.398 0.230 0.479 RESID 75 (Q): 1.359 -0.172 -0.040 0.311 -0.389 0.491 RESID 76 (L): 3.806 -0.200 -1.017 -0.042 0.004 -0.083 RESID 77 (E): -2.202 -0.118 0.750 0.341 -0.877 0.225 RESID 78 (M): -3.954 -0.251 -0.450 0.834 0.744 -0.673 RESID 79 (E): -1.381 -0.035 -1.144 -1.226 1.913 0.729 RESID 80 (D): -1.162 0.023 0.997 2.094 0.555 0.059 RESID 81 (E): -1.006 -0.170 -0.299 0.209 -2.172 0.608 RESID 82 (D): 1.291 0.075 -0.630 1.343 -1.059 0.295 RESID 83 (T): -2.924 -0.287 -0.137 0.746 0.482 0.044 RESID 84 (I): 1.424 0.099 -0.731 0.261 0.863 0.232 RESID 85 (D): -2.096 0.152 -0.389 0.287 2.761 0.039 RESID 86 (V): -4.279 0.135 0.597 -0.966 0.493 -0.302 RESID 87 (F): -0.582 -0.212 0.054 0.155 -0.880 -0.024 RESID 88 (Q): 2.005 0.056 -0.244 0.118 0.636 -0.073 RESID 89 (Q): -0.470 -0.261 -0.569 1.411 -0.784 -0.221 RESID 90 (Q): 8.834 0.005 0.262 -1.193 2.955 -0.271 RESID 91 (T): 3.678 0.013 -1.098 -1.273 0.910 0.559 RESID 92 (G): 3.281 ----- -1.112 0.709 ----- 0.008 DATA CS_STAT_INFO N RMS: 3.079 ppm Count: 87 Average Difference: 0.096 +/- 3.096 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 97 Average Difference: 0.024 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.851 ppm Count: 91 Average Difference: -0.027 +/- 0.856 ppm DATA CS_STAT_INFO CA RMS: 0.921 ppm Count: 91 Average Difference: -0.220 +/- 0.899 ppm DATA CS_STAT_INFO CB RMS: 1.189 ppm Count: 84 Average Difference: -0.257 +/- 1.168 ppm DATA CS_STAT_INFO HN RMS: 0.384 ppm Count: 87 Average Difference: -0.014 +/- 0.386 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.357 124.357 123.046 1.311 RESID 2 (A): HA 4.216 4.216 4.572 -0.356 RESID 2 (A): C 177.451 177.451 177.391 0.060 RESID 2 (A): CA 52.851 52.851 52.811 0.040 RESID 2 (A): CB 19.301 19.301 18.969 0.332 RESID 2 (A): H 8.017 8.017 8.254 -0.237 RESID 3 (D): N 119.185 119.185 119.090 0.095 RESID 3 (D): HA 4.542 4.542 4.474 0.068 RESID 3 (D): C 176.037 176.037 176.367 -0.330 RESID 3 (D): CA 54.302 54.302 54.510 -0.208 RESID 3 (D): CB 41.156 41.156 40.567 0.589 RESID 3 (D): H 8.240 8.240 8.724 -0.484 RESID 4 (E): N 121.096 121.096 116.820 4.276 RESID 4 (E): HA 4.231 4.231 4.426 -0.195 RESID 4 (E): C 176.194 176.194 175.837 0.357 RESID 4 (E): CA 56.263 56.263 56.351 -0.088 RESID 4 (E): CB 30.430 30.430 28.214 2.216 RESID 4 (E): H 8.208 8.208 8.688 -0.480 RESID 5 (K): N 123.984 123.984 119.422 4.562 RESID 5 (K): HA 4.385 4.385 4.538 -0.153 RESID 5 (K): C 174.358 174.358 174.779 -0.421 RESID 5 (K): CA 54.128 54.128 56.637 -2.509 RESID 5 (K): CB 32.221 32.221 32.248 -0.027 RESID 5 (K): H 8.327 8.327 7.831 0.496 RESID 6 (P): HA 4.381 4.381 4.548 -0.167 RESID 6 (P): C 176.951 176.951 175.809 1.142 RESID 6 (P): CA 63.660 63.660 62.872 0.788 RESID 6 (P): CB 32.022 32.022 32.405 -0.383 RESID 7 (K): N 122.482 122.482 118.832 3.650 RESID 7 (K): HA 4.222 4.222 4.366 -0.144 RESID 7 (K): C 176.743 176.743 176.589 0.154 RESID 7 (K): CA 56.395 56.395 55.751 0.644 RESID 7 (K): CB 32.923 32.923 32.870 0.054 RESID 7 (K): H 8.534 8.534 8.366 0.168 RESID 8 (E): N 122.135 122.135 121.362 0.773 RESID 8 (E): HA 4.228 4.228 4.292 -0.064 RESID 8 (E): C 176.850 176.850 176.726 0.124 RESID 8 (E): CA 56.473 56.473 56.813 -0.340 RESID 8 (E): CB 30.307 30.307 28.954 1.353 RESID 8 (E): H 8.496 8.496 8.014 0.482 RESID 9 (G): N 110.369 110.369 113.571 -3.202 RESID 9 (G): C 173.903 173.903 174.308 -0.405 RESID 9 (G): CA 45.244 45.244 45.078 0.166 RESID 9 (G): H 8.479 8.479 8.406 0.073 RESID 10 (V): N 119.650 119.650 119.935 -0.285 RESID 10 (V): HA 4.066 4.066 4.258 -0.192 RESID 10 (V): C 176.228 176.228 175.625 0.603 RESID 10 (V): CA 62.286 62.286 62.831 -0.545 RESID 10 (V): CB 32.727 32.727 32.857 -0.130 RESID 10 (V): H 7.990 7.990 7.848 0.142 RESID 11 (K): N 126.003 126.003 125.732 0.271 RESID 11 (K): HA 4.389 4.389 4.685 -0.296 RESID 11 (K): C 176.694 176.694 175.447 1.247 RESID 11 (K): CA 56.141 56.141 55.381 0.760 RESID 11 (K): CB 32.958 32.958 34.249 -1.291 RESID 11 (K): H 8.543 8.543 8.196 0.347 RESID 12 (T): N 116.466 116.466 114.139 2.327 RESID 12 (T): HA 4.262 4.262 4.542 -0.280 RESID 12 (T): C 174.495 174.495 174.416 0.079 RESID 12 (T): CA 61.914 61.914 61.922 -0.008 RESID 12 (T): CB 69.737 69.737 69.459 0.278 RESID 12 (T): H 8.269 8.269 8.302 -0.033 RESID 13 (E): N 123.263 123.263 123.455 -0.192 RESID 13 (E): HA 4.260 4.260 4.439 -0.179 RESID 13 (E): C 175.984 175.984 174.986 0.998 RESID 13 (E): CA 56.475 56.475 55.978 0.497 RESID 13 (E): CB 30.476 30.476 31.900 -1.424 RESID 13 (E): H 8.520 8.520 8.622 -0.102 RESID 14 (N): N 120.049 120.049 120.170 -0.121 RESID 14 (N): HA 4.922 4.922 4.998 -0.076 RESID 14 (N): C 174.762 174.762 174.297 0.465 RESID 14 (N): CA 52.976 52.976 53.322 -0.346 RESID 14 (N): CB 38.747 38.747 39.356 -0.609 RESID 14 (N): H 8.544 8.544 8.515 0.029 RESID 15 (N): N 120.520 120.520 121.989 -1.469 RESID 15 (N): HA 4.638 4.638 4.767 -0.129 RESID 15 (N): C 174.866 174.866 174.131 0.735 RESID 15 (N): CA 53.310 53.310 52.626 0.684 RESID 15 (N): CB 39.038 39.038 40.361 -1.323 RESID 15 (N): H 8.640 8.640 8.621 0.019 RESID 16 (D): N 119.777 119.777 121.127 -1.350 RESID 16 (D): HA 4.560 4.560 4.696 -0.136 RESID 16 (D): C 175.853 175.853 174.861 0.992 RESID 16 (D): CA 54.473 54.473 54.414 0.059 RESID 16 (D): CB 40.958 40.958 39.652 1.306 RESID 16 (D): H 8.351 8.351 8.677 -0.326 RESID 17 (H): N 117.026 117.026 118.600 -1.574 RESID 17 (H): HA 4.814 4.814 5.055 -0.241 RESID 17 (H): C 174.959 174.959 173.414 1.545 RESID 17 (H): CA 57.197 57.197 54.185 3.012 RESID 17 (H): CB 32.020 32.020 32.462 -0.442 RESID 17 (H): H 8.181 8.181 7.881 0.300 RESID 18 (I): N 117.742 117.742 116.555 1.187 RESID 18 (I): HA 4.597 4.597 4.662 -0.065 RESID 18 (I): C 172.756 172.756 174.376 -1.620 RESID 18 (I): CA 59.776 59.776 58.902 0.874 RESID 18 (I): CB 42.222 42.222 41.932 0.290 RESID 18 (I): H 9.123 9.123 8.909 0.214 RESID 19 (N): N 122.452 122.452 119.941 2.511 RESID 19 (N): HA 5.438 5.438 5.382 0.056 RESID 19 (N): C 174.654 174.654 174.557 0.097 RESID 19 (N): CA 52.270 52.270 52.182 0.088 RESID 19 (N): CB 40.286 40.286 40.117 0.169 RESID 19 (N): H 8.999 8.999 8.520 0.479 RESID 20 (L): N 123.320 123.320 123.992 -0.672 RESID 20 (L): HA 5.076 5.076 4.986 0.090 RESID 20 (L): C 175.761 175.761 175.963 -0.202 RESID 20 (L): CA 52.915 52.915 53.295 -0.380 RESID 20 (L): CB 46.773 46.773 43.165 3.608 RESID 20 (L): H 9.035 9.035 9.217 -0.182 RESID 21 (K): N 120.598 120.598 125.040 -4.442 RESID 21 (K): HA 4.879 4.879 5.026 -0.147 RESID 21 (K): C 175.198 175.198 174.919 0.279 RESID 21 (K): CA 55.039 55.039 55.091 -0.052 RESID 21 (K): CB 34.531 34.531 35.700 -1.169 RESID 21 (K): H 8.638 8.638 9.299 -0.661 RESID 22 (V): N 121.555 121.555 125.032 -3.477 RESID 22 (V): HA 4.888 4.888 4.196 0.692 RESID 22 (V): C 175.437 175.437 173.831 1.606 RESID 22 (V): CA 61.217 61.217 60.847 0.370 RESID 22 (V): CB 32.552 32.552 32.519 0.033 RESID 22 (V): H 9.184 9.184 9.303 -0.119 RESID 23 (A): N 133.027 133.027 130.073 2.954 RESID 23 (A): HA 5.249 5.249 5.154 0.095 RESID 23 (A): C 176.917 176.917 175.771 1.146 RESID 23 (A): CA 50.781 50.781 50.175 0.606 RESID 23 (A): CB 21.085 21.085 22.652 -1.567 RESID 23 (A): H 9.295 9.295 8.988 0.307 RESID 24 (G): N 109.945 109.945 109.664 0.281 RESID 24 (G): C 175.915 175.915 174.997 0.918 RESID 24 (G): CA 43.805 43.805 43.487 0.318 RESID 24 (G): H 8.617 8.617 9.003 -0.386 RESID 25 (Q): N 120.801 120.801 122.326 -1.525 RESID 25 (Q): HA 4.149 4.149 3.968 0.181 RESID 25 (Q): C 175.932 175.932 176.681 -0.749 RESID 25 (Q): CA 57.766 57.766 57.267 0.499 RESID 25 (Q): CB 28.730 28.730 28.167 0.563 RESID 25 (Q): H 9.023 9.023 8.374 0.649 RESID 26 (D): N 116.965 116.965 118.289 -1.324 RESID 26 (D): HA 4.492 4.492 4.579 -0.087 RESID 26 (D): C 176.827 176.827 177.138 -0.311 RESID 26 (D): CA 53.178 53.178 53.710 -0.532 RESID 26 (D): CB 40.072 40.072 40.914 -0.842 RESID 26 (D): H 8.293 8.293 7.967 0.326 RESID 27 (G): N 108.378 108.378 106.489 1.889 RESID 27 (G): C 174.270 174.270 174.413 -0.143 RESID 27 (G): CA 45.234 45.234 45.280 -0.046 RESID 27 (G): H 7.894 7.894 7.983 -0.089 RESID 28 (S): N 116.942 116.942 117.449 -0.507 RESID 28 (S): HA 4.325 4.325 4.540 -0.215 RESID 28 (S): C 174.488 174.488 173.209 1.279 RESID 28 (S): CA 58.470 58.470 59.345 -0.875 RESID 28 (S): CB 63.794 63.794 63.890 -0.096 RESID 28 (S): H 8.016 8.016 7.838 0.178 RESID 29 (V): N 122.579 122.579 125.313 -2.734 RESID 29 (V): HA 4.949 4.949 5.480 -0.531 RESID 29 (V): C 175.460 175.460 174.205 1.255 RESID 29 (V): CA 61.963 61.963 60.255 1.708 RESID 29 (V): CB 35.098 35.098 34.876 0.223 RESID 29 (V): H 8.596 8.596 8.247 0.349 RESID 30 (V): N 127.346 127.346 125.463 1.883 RESID 30 (V): HA 4.338 4.338 4.432 -0.094 RESID 30 (V): C 174.278 174.278 173.419 0.859 RESID 30 (V): CA 60.940 60.940 60.706 0.234 RESID 30 (V): CB 34.937 34.937 37.181 -2.244 RESID 30 (V): H 8.616 8.616 9.321 -0.705 RESID 31 (Q): N 125.275 125.275 122.116 3.159 RESID 31 (Q): HA 5.187 5.187 4.560 0.627 RESID 31 (Q): C 174.809 174.809 173.778 1.031 RESID 31 (Q): CA 55.144 55.144 54.453 0.691 RESID 31 (Q): CB 31.136 31.136 31.612 -0.476 RESID 31 (Q): H 8.509 8.509 8.131 0.378 RESID 32 (F): N 121.076 121.076 122.874 -1.798 RESID 32 (F): HA 4.691 4.691 4.904 -0.213 RESID 32 (F): C 173.581 173.581 174.101 -0.520 RESID 32 (F): CA 57.443 57.443 56.362 1.081 RESID 32 (F): CB 44.791 44.791 43.167 1.624 RESID 32 (F): H 9.092 9.092 8.551 0.541 RESID 33 (K): N 122.799 122.799 123.230 -0.431 RESID 33 (K): HA 5.322 5.322 5.153 0.169 RESID 33 (K): C 176.085 176.085 175.650 0.435 RESID 33 (K): CA 55.498 55.498 55.619 -0.121 RESID 33 (K): CB 33.944 33.944 33.802 0.142 RESID 33 (K): H 8.492 8.492 8.521 -0.029 RESID 34 (I): N 122.657 122.657 118.575 4.082 RESID 34 (I): HA 4.828 4.828 4.576 0.252 RESID 34 (I): C 173.499 173.499 174.035 -0.536 RESID 34 (I): CA 59.376 59.376 58.419 0.958 RESID 34 (I): CB 42.330 42.330 42.127 0.203 RESID 34 (I): H 8.992 8.992 8.818 0.174 RESID 35 (K): N 124.059 124.059 119.870 4.189 RESID 35 (K): HA 4.445 4.445 4.368 0.077 RESID 35 (K): C 178.483 178.483 178.220 0.263 RESID 35 (K): CA 56.904 56.904 56.430 0.474 RESID 35 (K): CB 32.287 32.287 33.464 -1.177 RESID 35 (K): H 8.300 8.300 8.390 -0.090 RESID 36 (R): N 117.933 117.933 123.943 -6.010 RESID 36 (R): HA 3.578 3.578 3.980 -0.402 RESID 36 (R): C 175.738 175.738 176.750 -1.012 RESID 36 (R): CA 59.837 59.837 58.201 1.636 RESID 36 (R): CB 29.821 29.821 29.932 -0.111 RESID 36 (R): H 8.100 8.100 8.415 -0.315 RESID 37 (H): N 111.539 111.539 111.936 -0.397 RESID 37 (H): HA 4.770 4.770 4.711 0.059 RESID 37 (H): C 174.708 174.708 174.756 -0.048 RESID 37 (H): CA 55.295 55.295 54.918 0.377 RESID 37 (H): CB 29.599 29.599 30.141 -0.542 RESID 37 (H): H 7.851 7.851 8.227 -0.376 RESID 38 (T): N 121.519 121.519 119.867 1.652 RESID 38 (T): HA 4.535 4.535 4.528 0.007 RESID 38 (T): C 169.861 169.861 173.056 -3.195 RESID 38 (T): CA 60.631 60.631 60.831 -0.201 RESID 38 (T): CB 70.619 70.619 69.720 0.899 RESID 38 (T): H 7.418 7.418 7.686 -0.268 RESID 39 (P): HA 4.233 4.233 4.523 -0.290 RESID 39 (P): C 178.342 178.342 177.759 0.583 RESID 39 (P): CA 62.694 62.694 62.784 -0.090 RESID 39 (P): CB 32.187 32.187 32.476 -0.289 RESID 40 (L): N 122.652 122.652 122.751 -0.099 RESID 40 (L): HA 3.763 3.763 3.931 -0.168 RESID 40 (L): C 177.273 177.273 178.699 -1.426 RESID 40 (L): CA 57.410 57.410 56.810 0.600 RESID 40 (L): CB 41.635 41.635 40.731 0.904 RESID 40 (L): H 9.039 9.039 8.741 0.298 RESID 41 (S): N 115.534 115.534 115.715 -0.181 RESID 41 (S): HA 3.911 3.911 3.821 0.090 RESID 41 (S): C 175.944 175.944 176.051 -0.107 RESID 41 (S): CA 62.095 62.095 62.069 0.026 RESID 41 (S): H 8.352 8.352 8.041 0.311 RESID 42 (K): N 119.411 119.411 120.065 -0.654 RESID 42 (K): HA 3.944 3.944 3.959 -0.015 RESID 42 (K): C 179.055 179.055 178.926 0.129 RESID 42 (K): CA 59.789 59.789 59.242 0.547 RESID 42 (K): CB 32.204 32.204 32.153 0.051 RESID 42 (K): H 7.710 7.710 7.499 0.211 RESID 43 (L): N 122.133 122.133 117.237 4.896 RESID 43 (L): HA 3.560 3.560 3.761 -0.201 RESID 43 (L): C 177.280 177.280 178.719 -1.439 RESID 43 (L): CA 58.004 58.004 56.866 1.138 RESID 43 (L): CB 42.088 42.088 40.411 1.677 RESID 43 (L): H 6.991 6.991 7.431 -0.440 RESID 44 (M): N 119.066 119.066 120.567 -1.501 RESID 44 (M): HA 3.243 3.243 3.439 -0.196 RESID 44 (M): C 177.827 177.827 178.487 -0.660 RESID 44 (M): CA 59.623 59.623 59.212 0.411 RESID 44 (M): CB 32.771 32.771 31.624 1.147 RESID 44 (M): H 8.264 8.264 8.443 -0.179 RESID 45 (K): N 118.638 118.638 118.311 0.327 RESID 45 (K): HA 3.972 3.972 4.191 -0.219 RESID 45 (K): C 178.769 178.769 179.106 -0.337 RESID 45 (K): CA 59.871 59.871 58.472 1.399 RESID 45 (K): CB 32.637 32.637 31.558 1.079 RESID 45 (K): H 8.276 8.276 7.963 0.313 RESID 46 (A): N 121.840 121.840 123.975 -2.135 RESID 46 (A): HA 4.233 4.233 4.156 0.077 RESID 46 (A): C 180.750 180.750 179.514 1.236 RESID 46 (A): CA 55.038 55.038 55.002 0.036 RESID 46 (A): CB 18.475 18.475 18.288 0.187 RESID 46 (A): H 7.542 7.542 7.670 -0.128 RESID 47 (Y): N 120.288 120.288 119.523 0.765 RESID 47 (Y): HA 4.069 4.069 4.424 -0.355 RESID 47 (Y): C 176.899 176.899 177.628 -0.729 RESID 47 (Y): CA 62.994 62.994 62.142 0.852 RESID 47 (Y): CB 38.197 38.197 38.652 -0.455 RESID 47 (Y): H 8.847 8.847 8.395 0.452 RESID 48 (C): N 117.129 117.129 117.220 -0.091 RESID 48 (C): HA 3.754 3.754 3.888 -0.134 RESID 48 (C): C 177.235 177.235 177.158 0.077 RESID 48 (C): CA 65.706 65.706 64.384 1.322 RESID 48 (C): CB 26.125 26.125 27.596 -1.471 RESID 48 (C): H 8.366 8.366 7.993 0.373 RESID 49 (E): N 118.750 118.750 120.037 -1.287 RESID 49 (E): HA 4.050 4.050 4.035 0.015 RESID 49 (E): C 179.244 179.244 178.474 0.770 RESID 49 (E): CA 59.146 59.146 59.227 -0.081 RESID 49 (E): CB 29.547 29.547 29.480 0.067 RESID 49 (E): H 8.287 8.287 8.338 -0.051 RESID 50 (R): N 119.692 119.692 116.390 3.302 RESID 50 (R): HA 4.045 4.045 4.254 -0.209 RESID 50 (R): C 178.053 178.053 178.147 -0.094 RESID 50 (R): CA 58.720 58.720 57.947 0.773 RESID 50 (R): CB 30.096 30.096 30.378 -0.282 RESID 50 (R): H 8.022 8.022 7.853 0.169 RESID 51 (Q): N 112.560 112.560 117.112 -4.552 RESID 51 (Q): HA 4.251 4.251 4.334 -0.083 RESID 51 (Q): C 176.189 176.189 176.567 -0.378 RESID 51 (Q): CA 54.707 54.707 54.772 -0.065 RESID 51 (Q): CB 30.485 30.485 28.660 1.825 RESID 51 (Q): H 7.757 7.757 7.893 -0.136 RESID 52 (G): N 109.931 109.931 108.220 1.711 RESID 52 (G): C 174.534 174.534 173.663 0.871 RESID 52 (G): CA 46.763 46.763 45.557 1.206 RESID 52 (G): H 7.717 7.717 7.909 -0.192 RESID 53 (L): N 119.090 119.090 120.273 -1.183 RESID 53 (L): HA 4.665 4.665 4.650 0.015 RESID 53 (L): C 175.849 175.849 175.987 -0.138 RESID 53 (L): CA 52.898 52.898 53.296 -0.398 RESID 53 (L): CB 45.944 45.944 44.891 1.053 RESID 53 (L): H 8.072 8.072 8.117 -0.045 RESID 54 (S): N 114.717 114.717 118.037 -3.320 RESID 54 (S): HA 4.729 4.729 4.737 -0.008 RESID 54 (S): C 175.812 175.812 175.054 0.758 RESID 54 (S): CA 56.303 56.303 56.447 -0.143 RESID 54 (S): CB 64.421 64.421 64.172 0.249 RESID 54 (S): H 8.528 8.528 8.501 0.027 RESID 55 (M): N 126.367 126.367 123.972 2.395 RESID 55 (M): HA 4.308 4.308 4.235 0.073 RESID 55 (M): C 177.479 177.479 177.032 0.447 RESID 55 (M): CA 57.852 57.852 58.289 -0.437 RESID 55 (M): CB 32.631 32.631 32.203 0.428 RESID 55 (M): H 9.001 9.001 8.953 0.048 RESID 56 (R): N 114.267 114.267 114.586 -0.319 RESID 56 (R): HA 4.269 4.269 4.264 0.005 RESID 56 (R): C 177.454 177.454 178.471 -1.017 RESID 56 (R): CA 57.480 57.480 58.018 -0.538 RESID 56 (R): CB 30.111 30.111 29.765 0.346 RESID 56 (R): H 8.044 8.044 8.328 -0.284 RESID 57 (Q): N 115.692 115.692 117.288 -1.596 RESID 57 (Q): HA 4.440 4.440 4.564 -0.124 RESID 57 (Q): C 175.187 175.187 176.245 -1.058 RESID 57 (Q): CA 55.887 55.887 56.938 -1.051 RESID 57 (Q): CB 31.048 31.048 29.517 1.531 RESID 57 (Q): H 7.825 7.825 7.555 0.270 RESID 58 (I): N 115.269 115.269 114.472 0.797 RESID 58 (I): HA 4.967 4.967 5.319 -0.352 RESID 58 (I): C 174.254 174.254 175.031 -0.777 RESID 58 (I): CA 58.963 58.963 58.425 0.538 RESID 58 (I): CB 41.220 41.220 41.501 -0.281 RESID 58 (I): H 7.330 7.330 7.717 -0.387 RESID 59 (R): N 121.193 121.193 119.602 1.591 RESID 59 (R): HA 4.615 4.615 4.886 -0.271 RESID 59 (R): C 173.710 173.710 174.405 -0.695 RESID 59 (R): CA 53.767 53.767 54.642 -0.875 RESID 59 (R): CB 33.272 33.272 34.530 -1.258 RESID 59 (R): H 8.481 8.481 8.653 -0.172 RESID 60 (F): N 120.143 120.143 123.711 -3.568 RESID 60 (F): HA 5.312 5.312 4.916 0.396 RESID 60 (F): C 176.008 176.008 175.151 0.857 RESID 60 (F): CA 56.197 56.197 57.651 -1.454 RESID 60 (F): CB 41.686 41.686 40.817 0.869 RESID 60 (F): H 9.077 9.077 9.333 -0.256 RESID 61 (R): N 121.905 121.905 124.872 -2.967 RESID 61 (R): HA 5.215 5.215 5.044 0.171 RESID 61 (R): C 173.746 173.746 173.609 0.137 RESID 61 (R): CA 54.878 54.878 55.322 -0.445 RESID 61 (R): CB 35.959 35.959 35.011 0.948 RESID 61 (R): H 9.557 9.557 9.291 0.266 RESID 62 (F): N 120.262 120.262 125.457 -5.195 RESID 62 (F): HA 5.322 5.322 4.940 0.382 RESID 62 (F): C 175.229 175.229 174.097 1.132 RESID 62 (F): CA 55.932 55.932 57.951 -2.019 RESID 62 (F): CB 41.890 41.890 43.148 -1.258 RESID 62 (F): H 8.993 8.993 9.056 -0.063 RESID 63 (D): N 132.180 132.180 126.503 5.677 RESID 63 (D): HA 4.010 4.010 4.071 -0.061 RESID 63 (D): C 175.892 175.892 176.338 -0.446 RESID 63 (D): CA 54.508 54.508 54.751 -0.242 RESID 63 (D): CB 39.233 39.233 40.283 -1.050 RESID 63 (D): H 9.496 9.496 8.868 0.628 RESID 64 (G): N 102.559 102.559 103.054 -0.495 RESID 64 (G): C 173.980 173.980 174.301 -0.321 RESID 64 (G): CA 45.237 45.237 45.530 -0.293 RESID 64 (G): H 8.722 8.722 8.694 0.028 RESID 65 (Q): N 120.799 120.799 120.935 -0.136 RESID 65 (Q): HA 4.904 4.904 4.877 0.027 RESID 65 (Q): C 173.282 173.282 173.508 -0.226 RESID 65 (Q): CA 52.237 52.237 52.385 -0.148 RESID 65 (Q): CB 30.021 30.021 28.935 1.086 RESID 65 (Q): H 7.878 7.878 7.501 0.377 RESID 66 (P): HA 4.691 4.691 4.706 -0.015 RESID 66 (P): C 176.295 176.295 176.404 -0.109 RESID 66 (P): CA 63.299 63.299 62.882 0.417 RESID 66 (P): CB 32.410 32.410 32.285 0.125 RESID 67 (I): N 119.571 119.571 118.798 0.773 RESID 67 (I): HA 4.399 4.399 4.890 -0.491 RESID 67 (I): C 175.006 175.006 174.273 0.733 RESID 67 (I): CA 60.322 60.322 59.262 1.060 RESID 67 (I): CB 40.314 40.314 41.069 -0.755 RESID 67 (I): H 7.914 7.914 8.456 -0.542 RESID 68 (N): N 123.953 123.953 116.452 7.501 RESID 68 (N): HA 4.976 4.976 4.986 -0.010 RESID 68 (N): C 175.971 175.971 175.643 0.328 RESID 68 (N): CA 51.994 51.994 51.590 0.404 RESID 68 (N): CB 41.074 41.074 41.220 -0.146 RESID 68 (N): H 9.208 9.208 8.207 1.001 RESID 69 (E): N 120.143 120.143 118.485 1.658 RESID 69 (E): HA 3.741 3.741 3.862 -0.121 RESID 69 (E): C 175.838 175.838 176.840 -1.002 RESID 69 (E): CA 59.799 59.799 58.962 0.837 RESID 69 (E): CB 30.629 30.629 28.940 1.689 RESID 69 (E): H 9.077 9.077 8.924 0.153 RESID 70 (T): N 102.126 102.126 111.935 -9.809 RESID 70 (T): HA 4.158 4.158 4.307 -0.149 RESID 70 (T): C 175.613 175.613 173.986 1.627 RESID 70 (T): CA 61.574 61.574 60.748 0.826 RESID 70 (T): CB 69.309 69.309 68.811 0.498 RESID 70 (T): H 7.237 7.237 7.740 -0.503 RESID 71 (D): N 123.257 123.257 120.373 2.884 RESID 71 (D): HA 4.723 4.723 4.832 -0.109 RESID 71 (D): C 175.050 175.050 174.779 0.271 RESID 71 (D): CA 55.242 55.242 52.732 2.510 RESID 71 (D): CB 42.034 42.034 42.894 -0.860 RESID 71 (D): H 7.545 7.545 7.979 -0.434 RESID 72 (T): N 108.703 108.703 106.662 2.041 RESID 72 (T): HA 5.040 5.040 4.903 0.137 RESID 72 (T): C 173.366 173.366 173.607 -0.241 RESID 72 (T): CA 57.480 57.480 57.884 -0.404 RESID 72 (T): CB 69.394 69.394 71.405 -2.011 RESID 72 (T): H 7.416 7.416 8.130 -0.714 RESID 73 (P): HA 4.207 4.207 4.173 0.034 RESID 73 (P): C 178.772 178.772 177.264 1.508 RESID 73 (P): CA 65.600 65.600 65.071 0.529 RESID 73 (P): CB 32.155 32.155 31.659 0.496 RESID 74 (A): N 116.924 116.924 119.981 -3.057 RESID 74 (A): HA 4.028 4.028 4.136 -0.108 RESID 74 (A): C 181.479 181.479 179.461 2.018 RESID 74 (A): CA 54.630 54.630 54.132 0.498 RESID 74 (A): CB 18.428 18.428 18.277 0.151 RESID 74 (A): H 8.296 8.296 7.947 0.349 RESID 75 (Q): N 120.198 120.198 119.311 0.887 RESID 75 (Q): HA 3.989 3.989 4.163 -0.174 RESID 75 (Q): C 177.971 177.971 177.910 0.061 RESID 75 (Q): CA 58.460 58.460 58.163 0.297 RESID 75 (Q): CB 28.722 28.722 29.080 -0.358 RESID 75 (Q): H 7.978 7.978 7.589 0.389 RESID 76 (L): N 116.933 116.933 113.145 3.788 RESID 76 (L): HA 4.327 4.327 4.551 -0.224 RESID 76 (L): C 174.709 174.709 175.765 -1.056 RESID 76 (L): CA 54.373 54.373 54.541 -0.168 RESID 76 (L): CB 42.176 42.176 42.088 0.088 RESID 76 (L): H 7.407 7.407 7.500 -0.093 RESID 77 (E): N 114.084 114.084 116.085 -2.001 RESID 77 (E): HA 3.802 3.802 3.922 -0.120 RESID 77 (E): C 176.036 176.036 175.807 0.229 RESID 77 (E): CA 57.246 57.246 56.986 0.260 RESID 77 (E): CB 26.480 26.480 27.444 -0.964 RESID 77 (E): H 7.692 7.692 7.584 0.108 RESID 78 (M): N 116.523 116.523 118.855 -2.332 RESID 78 (M): HA 4.210 4.210 4.418 -0.208 RESID 78 (M): C 175.182 175.182 174.908 0.274 RESID 78 (M): CA 56.863 56.863 56.828 0.035 RESID 78 (M): CB 34.776 34.776 34.458 0.318 RESID 78 (M): H 7.794 7.794 8.398 -0.604 RESID 79 (E): N 121.947 121.947 115.412 6.535 RESID 79 (E): HA 4.491 4.491 4.528 -0.037 RESID 79 (E): C 174.576 174.576 174.372 0.204 RESID 79 (E): CA 53.549 53.549 54.580 -1.031 RESID 79 (E): CB 33.202 33.202 32.610 0.592 RESID 79 (E): H 9.387 9.387 8.249 1.138 RESID 80 (D): N 118.098 118.098 120.085 -1.987 RESID 80 (D): HA 4.526 4.526 4.592 -0.066 RESID 80 (D): C 177.424 177.424 176.533 0.891 RESID 80 (D): CA 56.902 56.902 54.770 2.132 RESID 80 (D): CB 41.911 41.911 41.189 0.722 RESID 80 (D): H 8.471 8.471 8.605 -0.134 RESID 81 (E): N 116.425 116.425 116.052 0.373 RESID 81 (E): HA 3.713 3.713 3.833 -0.120 RESID 81 (E): C 175.549 175.549 175.006 0.543 RESID 81 (E): CA 58.291 58.291 58.144 0.147 RESID 81 (E): CB 26.258 26.258 28.464 -2.206 RESID 81 (E): H 9.510 9.510 8.806 0.704 RESID 82 (D): N 120.671 120.671 119.719 0.952 RESID 82 (D): HA 4.866 4.866 4.854 0.012 RESID 82 (D): C 174.496 174.496 175.034 -0.538 RESID 82 (D): CA 55.881 55.881 54.567 1.314 RESID 82 (D): CB 42.038 42.038 43.602 -1.563 RESID 82 (D): H 8.025 8.025 7.440 0.585 RESID 83 (T): N 113.661 113.661 115.156 -1.495 RESID 83 (T): HA 5.183 5.183 5.489 -0.306 RESID 83 (T): C 174.030 174.030 174.236 -0.206 RESID 83 (T): CA 62.228 62.228 61.362 0.866 RESID 83 (T): CB 71.495 71.495 71.506 -0.011 RESID 83 (T): H 8.430 8.430 8.481 -0.051 RESID 84 (I): N 127.249 127.249 125.959 1.290 RESID 84 (I): HA 4.548 4.548 4.455 0.093 RESID 84 (I): C 173.653 173.653 174.413 -0.760 RESID 84 (I): CA 60.477 60.477 60.358 0.118 RESID 84 (I): CB 40.992 40.992 40.421 0.571 RESID 84 (I): H 9.469 9.469 9.268 0.201 RESID 85 (D): N 126.432 126.432 128.110 -1.678 RESID 85 (D): HA 5.306 5.306 5.146 0.160 RESID 85 (D): C 174.862 174.862 175.318 -0.456 RESID 85 (D): CA 54.132 54.132 54.191 -0.059 RESID 85 (D): CB 44.907 44.907 42.275 2.632 RESID 85 (D): H 9.018 9.018 9.125 -0.107 RESID 86 (V): N 118.699 118.699 122.901 -4.202 RESID 86 (V): HA 4.692 4.692 5.039 -0.347 RESID 86 (V): C 174.851 174.851 174.445 0.406 RESID 86 (V): CA 60.109 60.109 60.818 -0.709 RESID 86 (V): CB 34.234 34.234 33.674 0.560 RESID 86 (V): H 7.797 7.797 8.342 -0.545 RESID 87 (F): N 124.649 124.649 124.953 -0.304 RESID 87 (F): HA 4.696 4.696 4.942 -0.246 RESID 87 (F): C 174.190 174.190 174.464 -0.274 RESID 87 (F): CA 56.195 56.195 56.552 -0.357 RESID 87 (F): CB 42.049 42.049 42.865 -0.816 RESID 87 (F): H 8.671 8.671 8.760 -0.089 RESID 88 (Q): N 121.567 121.567 121.257 0.310 RESID 88 (Q): HA 4.624 4.624 4.790 -0.166 RESID 88 (Q): C 175.350 175.350 175.387 -0.037 RESID 88 (Q): CA 55.415 55.415 55.593 -0.178 RESID 88 (Q): CB 29.947 29.947 29.311 0.636 RESID 88 (Q): H 8.655 8.655 8.704 -0.049 RESID 89 (Q): N 123.164 123.164 122.312 0.852 RESID 89 (Q): HA 4.313 4.313 4.686 -0.373 RESID 89 (Q): C 175.364 175.364 174.027 1.337 RESID 89 (Q): CA 55.713 55.713 54.983 0.730 RESID 89 (Q): CB 29.759 29.759 30.460 -0.701 RESID 89 (Q): H 8.347 8.347 8.710 -0.363 RESID 90 (Q): N 123.131 123.131 118.367 4.764 RESID 90 (Q): HA 4.255 4.255 5.017 -0.762 RESID 90 (Q): C 176.156 176.156 177.321 -1.165 RESID 90 (Q): CA 56.220 56.220 55.835 0.385 RESID 90 (Q): CB 29.587 29.587 31.496 -1.909 RESID 90 (Q): H 8.705 8.705 8.395 0.310 RESID 91 (T): N 115.767 115.767 113.277 2.490 RESID 91 (T): HA 4.355 4.355 4.579 -0.224 RESID 91 (T): C 174.980 174.980 175.567 -0.587 RESID 91 (T): CA 62.013 62.013 61.549 0.464 RESID 91 (T): CB 69.846 69.846 67.776 2.070 RESID 91 (T): H 8.359 8.359 8.132 0.227 RESID 92 (G): N 111.903 111.903 115.421 -3.518 RESID 92 (G): C 173.616 173.616 173.851 -0.235 RESID 92 (G): CA 45.293 45.293 45.959 -0.666 RESID 92 (G): H 8.527 8.527 8.386 0.141 N HA C CA CB H RESID 3 (D): 0.095 0.068 -0.330 -0.208 0.589 -0.484 RESID 4 (E): 4.276 -0.195 0.357 -0.088 2.216 -0.480 RESID 5 (K): 4.562 -0.153 -0.421 -2.509 -0.027 0.496 RESID 6 (P): ----- -0.167 1.142 0.788 -0.383 ----- RESID 7 (K): 3.650 -0.144 0.154 0.644 0.054 0.168 RESID 8 (E): 0.773 -0.064 0.124 -0.340 1.353 0.482 RESID 9 (G): -3.202 ----- -0.405 0.166 ----- 0.073 RESID 10 (V): -0.285 -0.192 0.603 -0.545 -0.130 0.142 RESID 11 (K): 0.271 -0.296 1.247 0.760 -1.291 0.347 RESID 12 (T): 2.327 -0.280 0.079 -0.008 0.278 -0.033 RESID 13 (E): -0.192 -0.179 0.998 0.497 -1.424 -0.102 RESID 14 (N): -0.121 -0.076 0.465 -0.346 -0.609 0.029 RESID 15 (N): -1.469 -0.129 0.735 0.684 -1.323 0.019 RESID 16 (D): -1.350 -0.136 0.992 0.059 1.306 -0.326 RESID 17 (H): -1.574 -0.241 1.545 3.012 -0.442 0.300 RESID 18 (I): 1.187 -0.065 -1.620 0.874 0.290 0.214 RESID 19 (N): 2.511 0.056 0.097 0.088 0.169 0.479 RESID 20 (L): -0.672 0.090 -0.202 -0.380 3.608 -0.182 RESID 21 (K): -4.442 -0.147 0.279 -0.052 -1.169 -0.661 RESID 22 (V): -3.477 0.692 1.606 0.370 0.033 -0.119 RESID 23 (A): 2.954 0.095 1.146 0.606 -1.567 0.307 RESID 24 (G): 0.281 ----- 0.918 0.318 ----- -0.386 RESID 25 (Q): -1.525 0.181 -0.749 0.499 0.563 0.649 RESID 26 (D): -1.324 -0.087 -0.311 -0.532 -0.842 0.326 RESID 27 (G): 1.889 ----- -0.143 -0.046 ----- -0.089 RESID 28 (S): -0.507 -0.215 1.279 -0.875 -0.096 0.178 RESID 29 (V): -2.734 -0.531 1.255 1.708 0.223 0.349 RESID 30 (V): 1.883 -0.094 0.859 0.234 -2.244 -0.705 RESID 31 (Q): 3.159 0.627 1.031 0.691 -0.476 0.378 RESID 32 (F): -1.798 -0.213 -0.520 1.081 1.624 0.541 RESID 33 (K): -0.431 0.169 0.435 -0.121 0.142 -0.029 RESID 34 (I): 4.082 0.252 -0.536 0.958 0.203 0.174 RESID 35 (K): 4.189 0.077 0.263 0.474 -1.177 -0.090 RESID 36 (R): -6.010 -0.402 -1.012 1.636 -0.111 -0.315 RESID 37 (H): -0.397 0.059 -0.048 0.377 -0.542 -0.376 RESID 38 (T): 1.652 0.007 -3.195 -0.201 0.899 -0.268 RESID 39 (P): ----- -0.290 0.583 -0.090 -0.289 ----- RESID 40 (L): -0.099 -0.168 -1.426 0.600 0.904 0.298 RESID 41 (S): -0.181 0.090 -0.107 0.026 ----- 0.311 RESID 42 (K): -0.654 -0.015 0.129 0.547 0.051 0.211 RESID 43 (L): 4.896 -0.201 -1.439 1.138 1.677 -0.440 RESID 44 (M): -1.501 -0.196 -0.660 0.411 1.147 -0.179 RESID 45 (K): 0.327 -0.219 -0.337 1.399 1.079 0.313 RESID 46 (A): -2.135 0.077 1.236 0.036 0.187 -0.128 RESID 47 (Y): 0.765 -0.355 -0.729 0.852 -0.455 0.452 RESID 48 (C): -0.091 -0.134 0.077 1.322 -1.471 0.373 RESID 49 (E): -1.287 0.015 0.770 -0.081 0.067 -0.051 RESID 50 (R): 3.302 -0.209 -0.094 0.773 -0.282 0.169 RESID 51 (Q): -4.552 -0.083 -0.378 -0.065 1.825 -0.136 RESID 52 (G): 1.711 ----- 0.871 1.206 ----- -0.192 RESID 53 (L): -1.183 0.015 -0.138 -0.398 1.053 -0.045 RESID 54 (S): -3.320 -0.008 0.758 -0.143 0.249 0.027 RESID 55 (M): 2.395 0.073 0.447 -0.437 0.428 0.048 RESID 56 (R): -0.319 0.005 -1.017 -0.538 0.346 -0.284 RESID 57 (Q): -1.596 -0.124 -1.058 -1.051 1.531 0.270 RESID 58 (I): 0.797 -0.352 -0.777 0.538 -0.281 -0.387 RESID 59 (R): 1.591 -0.271 -0.695 -0.875 -1.258 -0.172 RESID 60 (F): -3.568 0.396 0.857 -1.454 0.869 -0.256 RESID 61 (R): -2.967 0.171 0.137 -0.445 0.948 0.266 RESID 62 (F): -5.195 0.382 1.132 -2.019 -1.258 -0.063 RESID 63 (D): 5.677 -0.061 -0.446 -0.242 -1.050 0.628 RESID 64 (G): -0.495 ----- -0.321 -0.293 ----- 0.028 RESID 65 (Q): -0.136 0.027 -0.226 -0.148 1.086 0.377 RESID 66 (P): ----- -0.015 -0.109 0.417 0.125 ----- RESID 67 (I): 0.773 -0.491 0.733 1.060 -0.755 -0.542 RESID 68 (N): 7.501 -0.010 0.328 0.404 -0.146 1.001 RESID 69 (E): 1.658 -0.121 -1.002 0.837 1.689 0.153 RESID 70 (T): -9.809 -0.149 1.627 0.826 0.498 -0.503 RESID 71 (D): 2.884 -0.109 0.271 2.510 -0.860 -0.434 RESID 72 (T): 2.041 0.137 -0.241 -0.404 -2.011 -0.714 RESID 73 (P): ----- 0.034 1.508 0.529 0.496 ----- RESID 74 (A): -3.057 -0.108 2.018 0.498 0.151 0.349 RESID 75 (Q): 0.887 -0.174 0.061 0.297 -0.358 0.389 RESID 76 (L): 3.788 -0.224 -1.056 -0.168 0.088 -0.093 RESID 77 (E): -2.001 -0.120 0.229 0.260 -0.964 0.108 RESID 78 (M): -2.332 -0.208 0.274 0.035 0.318 -0.604 RESID 79 (E): 6.535 -0.037 0.204 -1.031 0.592 1.138 RESID 80 (D): -1.987 -0.066 0.891 2.132 0.722 -0.134 RESID 81 (E): 0.373 -0.120 0.543 0.147 -2.206 0.704 RESID 82 (D): 0.952 0.012 -0.538 1.314 -1.563 0.585 RESID 83 (T): -1.495 -0.306 -0.206 0.866 -0.011 -0.051 RESID 84 (I): 1.290 0.093 -0.760 0.118 0.571 0.201 RESID 85 (D): -1.678 0.160 -0.456 -0.059 2.632 -0.107 RESID 86 (V): -4.202 -0.347 0.406 -0.709 0.560 -0.545 RESID 87 (F): -0.304 -0.246 -0.274 -0.357 -0.816 -0.089 RESID 88 (Q): 0.310 -0.166 -0.037 -0.178 0.636 -0.049 RESID 89 (Q): 0.852 -0.373 1.337 0.730 -0.701 -0.363 RESID 90 (Q): 4.764 -0.762 -1.165 0.385 -1.909 0.310 RESID 91 (T): 2.490 -0.224 -0.587 0.464 2.070 0.227 RESID 92 (G): -3.518 ----- -0.235 -0.666 ----- 0.141 DATA CS_STAT_INFO N RMS: 2.879 ppm Count: 87 Average Difference: -0.097 +/- 2.894 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 97 Average Difference: 0.051 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.860 ppm Count: 91 Average Difference: -0.100 +/- 0.859 ppm DATA CS_STAT_INFO CA RMS: 0.864 ppm Count: 91 Average Difference: -0.232 +/- 0.837 ppm DATA CS_STAT_INFO CB RMS: 1.101 ppm Count: 84 Average Difference: -0.071 +/- 1.105 ppm DATA CS_STAT_INFO HN RMS: 0.373 ppm Count: 87 Average Difference: -0.038 +/- 0.373 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.357 124.357 123.196 1.161 RESID 2 (A): HA 4.216 4.216 4.353 -0.137 RESID 2 (A): C 177.451 177.451 179.112 -1.661 RESID 2 (A): CA 52.851 52.851 53.314 -0.463 RESID 2 (A): CB 19.301 19.301 18.913 0.388 RESID 2 (A): H 8.017 8.017 8.060 -0.043 RESID 3 (D): N 119.185 119.185 117.372 1.813 RESID 3 (D): HA 4.542 4.542 4.532 0.010 RESID 3 (D): C 176.037 176.037 176.951 -0.914 RESID 3 (D): CA 54.302 54.302 55.109 -0.807 RESID 3 (D): CB 41.156 41.156 40.590 0.566 RESID 3 (D): H 8.240 8.240 8.455 -0.215 RESID 4 (E): N 121.096 121.096 116.496 4.600 RESID 4 (E): HA 4.231 4.231 4.309 -0.078 RESID 4 (E): C 176.194 176.194 177.153 -0.959 RESID 4 (E): CA 56.263 56.263 56.498 -0.235 RESID 4 (E): CB 30.430 30.430 29.410 1.020 RESID 4 (E): H 8.208 8.208 8.394 -0.186 RESID 5 (K): N 123.984 123.984 120.141 3.843 RESID 5 (K): HA 4.385 4.385 4.216 0.169 RESID 5 (K): C 174.358 174.358 175.205 -0.847 RESID 5 (K): CA 54.128 54.128 59.453 -5.325 RESID 5 (K): CB 32.221 32.221 31.211 1.010 RESID 5 (K): H 8.327 8.327 7.488 0.839 RESID 6 (P): HA 4.381 4.381 4.487 -0.106 RESID 6 (P): C 176.951 176.951 176.211 0.740 RESID 6 (P): CA 63.660 63.660 62.682 0.978 RESID 6 (P): CB 32.022 32.022 32.233 -0.211 RESID 7 (K): N 122.482 122.482 121.767 0.715 RESID 7 (K): HA 4.222 4.222 4.334 -0.112 RESID 7 (K): C 176.743 176.743 176.380 0.363 RESID 7 (K): CA 56.395 56.395 54.864 1.531 RESID 7 (K): CB 32.923 32.923 32.355 0.568 RESID 7 (K): H 8.534 8.534 8.383 0.151 RESID 8 (E): N 122.135 122.135 117.415 4.720 RESID 8 (E): HA 4.228 4.228 4.124 0.104 RESID 8 (E): C 176.850 176.850 175.821 1.029 RESID 8 (E): CA 56.473 56.473 56.846 -0.373 RESID 8 (E): CB 30.307 30.307 28.087 2.220 RESID 8 (E): H 8.496 8.496 8.088 0.408 RESID 9 (G): N 110.369 110.369 105.785 4.584 RESID 9 (G): C 173.903 173.903 173.796 0.107 RESID 9 (G): CA 45.244 45.244 44.671 0.573 RESID 9 (G): H 8.479 8.479 8.041 0.438 RESID 10 (V): N 119.650 119.650 120.254 -0.604 RESID 10 (V): HA 4.066 4.066 4.007 0.059 RESID 10 (V): C 176.228 176.228 176.282 -0.054 RESID 10 (V): CA 62.286 62.286 62.273 0.013 RESID 10 (V): CB 32.727 32.727 33.045 -0.318 RESID 10 (V): H 7.990 7.990 8.002 -0.012 RESID 11 (K): N 126.003 126.003 130.173 -4.170 RESID 11 (K): HA 4.389 4.389 4.512 -0.123 RESID 11 (K): C 176.694 176.694 176.194 0.500 RESID 11 (K): CA 56.141 56.141 55.599 0.542 RESID 11 (K): CB 32.958 32.958 30.941 2.017 RESID 11 (K): H 8.543 8.543 8.618 -0.075 RESID 12 (T): N 116.466 116.466 115.633 0.833 RESID 12 (T): HA 4.262 4.262 4.452 -0.190 RESID 12 (T): C 174.495 174.495 174.709 -0.214 RESID 12 (T): CA 61.914 61.914 61.398 0.516 RESID 12 (T): CB 69.737 69.737 69.824 -0.087 RESID 12 (T): H 8.269 8.269 7.920 0.349 RESID 13 (E): N 123.263 123.263 118.563 4.700 RESID 13 (E): HA 4.260 4.260 4.493 -0.233 RESID 13 (E): C 175.984 175.984 175.118 0.866 RESID 13 (E): CA 56.475 56.475 56.114 0.361 RESID 13 (E): CB 30.476 30.476 29.793 0.683 RESID 13 (E): H 8.520 8.520 8.876 -0.356 RESID 14 (N): N 120.049 120.049 118.241 1.808 RESID 14 (N): HA 4.922 4.922 4.796 0.126 RESID 14 (N): C 174.762 174.762 172.984 1.778 RESID 14 (N): CA 52.976 52.976 52.320 0.656 RESID 14 (N): CB 38.747 38.747 40.455 -1.708 RESID 14 (N): H 8.544 8.544 7.942 0.602 RESID 15 (N): N 120.520 120.520 118.689 1.831 RESID 15 (N): HA 4.638 4.638 4.849 -0.211 RESID 15 (N): C 174.866 174.866 173.706 1.160 RESID 15 (N): CA 53.310 53.310 53.619 -0.309 RESID 15 (N): CB 39.038 39.038 40.502 -1.464 RESID 15 (N): H 8.640 8.640 8.642 -0.002 RESID 16 (D): N 119.777 119.777 128.605 -8.828 RESID 16 (D): HA 4.560 4.560 4.786 -0.226 RESID 16 (D): C 175.853 175.853 174.980 0.873 RESID 16 (D): CA 54.473 54.473 52.875 1.598 RESID 16 (D): CB 40.958 40.958 40.314 0.644 RESID 16 (D): H 8.351 8.351 8.782 -0.431 RESID 17 (H): N 117.026 117.026 121.256 -4.230 RESID 17 (H): HA 4.814 4.814 5.066 -0.252 RESID 17 (H): C 174.959 174.959 173.573 1.386 RESID 17 (H): CA 57.197 57.197 54.260 2.937 RESID 17 (H): CB 32.020 32.020 32.674 -0.654 RESID 17 (H): H 8.181 8.181 7.872 0.309 RESID 18 (I): N 117.742 117.742 113.102 4.640 RESID 18 (I): HA 4.597 4.597 4.393 0.204 RESID 18 (I): C 172.756 172.756 173.743 -0.987 RESID 18 (I): CA 59.776 59.776 59.537 0.239 RESID 18 (I): CB 42.222 42.222 41.869 0.353 RESID 18 (I): H 9.123 9.123 8.885 0.238 RESID 19 (N): N 122.452 122.452 120.213 2.239 RESID 19 (N): HA 5.438 5.438 5.451 -0.013 RESID 19 (N): C 174.654 174.654 174.182 0.472 RESID 19 (N): CA 52.270 52.270 52.295 -0.025 RESID 19 (N): CB 40.286 40.286 40.509 -0.223 RESID 19 (N): H 8.999 8.999 9.646 -0.647 RESID 20 (L): N 123.320 123.320 123.691 -0.371 RESID 20 (L): HA 5.076 5.076 4.941 0.135 RESID 20 (L): C 175.761 175.761 176.197 -0.436 RESID 20 (L): CA 52.915 52.915 53.079 -0.164 RESID 20 (L): CB 46.773 46.773 42.886 3.887 RESID 20 (L): H 9.035 9.035 8.937 0.098 RESID 21 (K): N 120.598 120.598 124.980 -4.382 RESID 21 (K): HA 4.879 4.879 4.956 -0.077 RESID 21 (K): C 175.198 175.198 175.032 0.166 RESID 21 (K): CA 55.039 55.039 55.239 -0.200 RESID 21 (K): CB 34.531 34.531 35.504 -0.973 RESID 21 (K): H 8.638 8.638 9.307 -0.669 RESID 22 (V): N 121.555 121.555 124.262 -2.707 RESID 22 (V): HA 4.888 4.888 4.356 0.532 RESID 22 (V): C 175.437 175.437 173.864 1.573 RESID 22 (V): CA 61.217 61.217 61.464 -0.247 RESID 22 (V): CB 32.552 32.552 33.416 -0.864 RESID 22 (V): H 9.184 9.184 9.247 -0.063 RESID 23 (A): N 133.027 133.027 129.934 3.093 RESID 23 (A): HA 5.249 5.249 5.134 0.115 RESID 23 (A): C 176.917 176.917 175.791 1.126 RESID 23 (A): CA 50.781 50.781 50.130 0.651 RESID 23 (A): CB 21.085 21.085 22.352 -1.267 RESID 23 (A): H 9.295 9.295 8.995 0.300 RESID 24 (G): N 109.945 109.945 109.996 -0.051 RESID 24 (G): C 175.915 175.915 175.168 0.747 RESID 24 (G): CA 43.805 43.805 43.498 0.307 RESID 24 (G): H 8.617 8.617 8.915 -0.298 RESID 25 (Q): N 120.801 120.801 123.631 -2.830 RESID 25 (Q): HA 4.149 4.149 3.866 0.283 RESID 25 (Q): C 175.932 175.932 176.863 -0.931 RESID 25 (Q): CA 57.766 57.766 57.864 -0.098 RESID 25 (Q): CB 28.730 28.730 28.285 0.445 RESID 25 (Q): H 9.023 9.023 8.243 0.780 RESID 26 (D): N 116.965 116.965 118.575 -1.610 RESID 26 (D): HA 4.492 4.492 4.541 -0.049 RESID 26 (D): C 176.827 176.827 177.201 -0.374 RESID 26 (D): CA 53.178 53.178 53.901 -0.723 RESID 26 (D): CB 40.072 40.072 40.899 -0.827 RESID 26 (D): H 8.293 8.293 8.045 0.248 RESID 27 (G): N 108.378 108.378 106.258 2.120 RESID 27 (G): C 174.270 174.270 174.458 -0.188 RESID 27 (G): CA 45.234 45.234 45.278 -0.044 RESID 27 (G): H 7.894 7.894 7.866 0.028 RESID 28 (S): N 116.942 116.942 117.665 -0.723 RESID 28 (S): HA 4.325 4.325 4.506 -0.181 RESID 28 (S): C 174.488 174.488 173.360 1.128 RESID 28 (S): CA 58.470 58.470 59.134 -0.664 RESID 28 (S): CB 63.794 63.794 63.949 -0.155 RESID 28 (S): H 8.016 8.016 7.929 0.087 RESID 29 (V): N 122.579 122.579 126.300 -3.721 RESID 29 (V): HA 4.949 4.949 5.404 -0.455 RESID 29 (V): C 175.460 175.460 174.249 1.211 RESID 29 (V): CA 61.963 61.963 60.653 1.310 RESID 29 (V): CB 35.098 35.098 35.566 -0.468 RESID 29 (V): H 8.596 8.596 8.247 0.349 RESID 30 (V): N 127.346 127.346 126.668 0.678 RESID 30 (V): HA 4.338 4.338 4.441 -0.103 RESID 30 (V): C 174.278 174.278 173.426 0.852 RESID 30 (V): CA 60.940 60.940 60.577 0.363 RESID 30 (V): CB 34.937 34.937 37.023 -2.086 RESID 30 (V): H 8.616 8.616 9.318 -0.702 RESID 31 (Q): N 125.275 125.275 121.658 3.617 RESID 31 (Q): HA 5.187 5.187 4.535 0.652 RESID 31 (Q): C 174.809 174.809 173.716 1.093 RESID 31 (Q): CA 55.144 55.144 54.544 0.600 RESID 31 (Q): CB 31.136 31.136 31.127 0.009 RESID 31 (Q): H 8.509 8.509 8.187 0.322 RESID 32 (F): N 121.076 121.076 122.647 -1.571 RESID 32 (F): HA 4.691 4.691 4.896 -0.205 RESID 32 (F): C 173.581 173.581 174.249 -0.668 RESID 32 (F): CA 57.443 57.443 56.331 1.112 RESID 32 (F): CB 44.791 44.791 43.086 1.705 RESID 32 (F): H 9.092 9.092 8.328 0.764 RESID 33 (K): N 122.799 122.799 123.939 -1.140 RESID 33 (K): HA 5.322 5.322 5.011 0.311 RESID 33 (K): C 176.085 176.085 175.256 0.829 RESID 33 (K): CA 55.498 55.498 55.547 -0.049 RESID 33 (K): CB 33.944 33.944 34.019 -0.075 RESID 33 (K): H 8.492 8.492 8.537 -0.045 RESID 34 (I): N 122.657 122.657 119.332 3.325 RESID 34 (I): HA 4.828 4.828 4.627 0.201 RESID 34 (I): C 173.499 173.499 174.040 -0.541 RESID 34 (I): CA 59.376 59.376 58.770 0.606 RESID 34 (I): CB 42.330 42.330 42.300 0.030 RESID 34 (I): H 8.992 8.992 8.835 0.157 RESID 35 (K): N 124.059 124.059 120.451 3.608 RESID 35 (K): HA 4.445 4.445 4.475 -0.030 RESID 35 (K): C 178.483 178.483 177.840 0.643 RESID 35 (K): CA 56.904 56.904 56.364 0.540 RESID 35 (K): CB 32.287 32.287 33.211 -0.924 RESID 35 (K): H 8.300 8.300 8.541 -0.241 RESID 36 (R): N 117.933 117.933 124.548 -6.615 RESID 36 (R): HA 3.578 3.578 4.032 -0.454 RESID 36 (R): C 175.738 175.738 176.851 -1.113 RESID 36 (R): CA 59.837 59.837 58.704 1.133 RESID 36 (R): CB 29.821 29.821 30.268 -0.447 RESID 36 (R): H 8.100 8.100 8.885 -0.785 RESID 37 (H): N 111.539 111.539 114.035 -2.496 RESID 37 (H): HA 4.770 4.770 4.714 0.056 RESID 37 (H): C 174.708 174.708 174.827 -0.119 RESID 37 (H): CA 55.295 55.295 55.450 -0.155 RESID 37 (H): CB 29.599 29.599 30.454 -0.855 RESID 37 (H): H 7.851 7.851 8.446 -0.595 RESID 38 (T): N 121.519 121.519 118.499 3.020 RESID 38 (T): HA 4.535 4.535 4.584 -0.049 RESID 38 (T): C 169.861 169.861 172.787 -2.926 RESID 38 (T): CA 60.631 60.631 60.870 -0.239 RESID 38 (T): CB 70.619 70.619 69.282 1.337 RESID 38 (T): H 7.418 7.418 7.727 -0.309 RESID 39 (P): HA 4.233 4.233 4.555 -0.322 RESID 39 (P): C 178.342 178.342 177.896 0.446 RESID 39 (P): CA 62.694 62.694 62.483 0.211 RESID 39 (P): CB 32.187 32.187 32.535 -0.348 RESID 40 (L): N 122.652 122.652 122.367 0.285 RESID 40 (L): HA 3.763 3.763 3.990 -0.227 RESID 40 (L): C 177.273 177.273 178.440 -1.167 RESID 40 (L): CA 57.410 57.410 56.846 0.563 RESID 40 (L): CB 41.635 41.635 40.620 1.014 RESID 40 (L): H 9.039 9.039 8.386 0.653 RESID 41 (S): N 115.534 115.534 115.564 -0.030 RESID 41 (S): HA 3.911 3.911 3.930 -0.019 RESID 41 (S): C 175.944 175.944 176.371 -0.427 RESID 41 (S): CA 62.095 62.095 61.113 0.982 RESID 41 (S): H 8.352 8.352 8.045 0.307 RESID 42 (K): N 119.411 119.411 121.696 -2.285 RESID 42 (K): HA 3.944 3.944 4.037 -0.093 RESID 42 (K): C 179.055 179.055 178.974 0.081 RESID 42 (K): CA 59.789 59.789 58.414 1.375 RESID 42 (K): CB 32.204 32.204 31.807 0.397 RESID 42 (K): H 7.710 7.710 7.506 0.204 RESID 43 (L): N 122.133 122.133 117.127 5.006 RESID 43 (L): HA 3.560 3.560 3.971 -0.411 RESID 43 (L): C 177.280 177.280 178.601 -1.321 RESID 43 (L): CA 58.004 58.004 57.037 0.967 RESID 43 (L): CB 42.088 42.088 40.572 1.516 RESID 43 (L): H 6.991 6.991 7.390 -0.399 RESID 44 (M): N 119.066 119.066 120.328 -1.262 RESID 44 (M): HA 3.243 3.243 3.325 -0.082 RESID 44 (M): C 177.827 177.827 178.626 -0.799 RESID 44 (M): CA 59.623 59.623 59.551 0.072 RESID 44 (M): CB 32.771 32.771 31.822 0.949 RESID 44 (M): H 8.264 8.264 8.417 -0.153 RESID 45 (K): N 118.638 118.638 117.683 0.955 RESID 45 (K): HA 3.972 3.972 4.181 -0.209 RESID 45 (K): C 178.769 178.769 178.858 -0.089 RESID 45 (K): CA 59.871 59.871 58.792 1.079 RESID 45 (K): CB 32.637 32.637 31.773 0.864 RESID 45 (K): H 8.276 8.276 7.841 0.435 RESID 46 (A): N 121.840 121.840 123.676 -1.836 RESID 46 (A): HA 4.233 4.233 4.113 0.120 RESID 46 (A): C 180.750 180.750 179.166 1.584 RESID 46 (A): CA 55.038 55.038 55.090 -0.052 RESID 46 (A): CB 18.475 18.475 18.259 0.216 RESID 46 (A): H 7.542 7.542 7.519 0.023 RESID 47 (Y): N 120.288 120.288 119.563 0.725 RESID 47 (Y): HA 4.069 4.069 4.425 -0.356 RESID 47 (Y): C 176.899 176.899 177.639 -0.740 RESID 47 (Y): CA 62.994 62.994 62.111 0.883 RESID 47 (Y): CB 38.197 38.197 38.539 -0.342 RESID 47 (Y): H 8.847 8.847 8.379 0.468 RESID 48 (C): N 117.129 117.129 117.456 -0.327 RESID 48 (C): HA 3.754 3.754 3.916 -0.162 RESID 48 (C): C 177.235 177.235 177.297 -0.062 RESID 48 (C): CA 65.706 65.706 64.488 1.218 RESID 48 (C): CB 26.125 26.125 27.696 -1.571 RESID 48 (C): H 8.366 8.366 8.033 0.333 RESID 49 (E): N 118.750 118.750 119.432 -0.682 RESID 49 (E): HA 4.050 4.050 4.042 0.008 RESID 49 (E): C 179.244 179.244 178.304 0.940 RESID 49 (E): CA 59.146 59.146 59.103 0.043 RESID 49 (E): CB 29.547 29.547 29.469 0.078 RESID 49 (E): H 8.287 8.287 8.395 -0.108 RESID 50 (R): N 119.692 119.692 116.211 3.481 RESID 50 (R): HA 4.045 4.045 4.288 -0.243 RESID 50 (R): C 178.053 178.053 178.104 -0.051 RESID 50 (R): CA 58.720 58.720 57.892 0.827 RESID 50 (R): CB 30.096 30.096 30.474 -0.378 RESID 50 (R): H 8.022 8.022 7.754 0.268 RESID 51 (Q): N 112.560 112.560 117.300 -4.740 RESID 51 (Q): HA 4.251 4.251 4.292 -0.041 RESID 51 (Q): C 176.189 176.189 176.755 -0.566 RESID 51 (Q): CA 54.707 54.707 55.212 -0.505 RESID 51 (Q): CB 30.485 30.485 28.680 1.805 RESID 51 (Q): H 7.757 7.757 8.072 -0.315 RESID 52 (G): N 109.931 109.931 108.134 1.797 RESID 52 (G): C 174.534 174.534 173.663 0.871 RESID 52 (G): CA 46.763 46.763 45.266 1.497 RESID 52 (G): H 7.717 7.717 8.178 -0.461 RESID 53 (L): N 119.090 119.090 120.405 -1.315 RESID 53 (L): HA 4.665 4.665 4.655 0.010 RESID 53 (L): C 175.849 175.849 176.265 -0.416 RESID 53 (L): CA 52.898 52.898 53.174 -0.276 RESID 53 (L): CB 45.944 45.944 44.122 1.822 RESID 53 (L): H 8.072 8.072 7.919 0.153 RESID 54 (S): N 114.717 114.717 116.505 -1.788 RESID 54 (S): HA 4.729 4.729 4.686 0.043 RESID 54 (S): C 175.812 175.812 175.132 0.680 RESID 54 (S): CA 56.303 56.303 56.824 -0.521 RESID 54 (S): CB 64.421 64.421 65.034 -0.613 RESID 54 (S): H 8.528 8.528 8.446 0.082 RESID 55 (M): N 126.367 126.367 122.977 3.390 RESID 55 (M): HA 4.308 4.308 4.308 0.000 RESID 55 (M): C 177.479 177.479 176.492 0.987 RESID 55 (M): CA 57.852 57.852 57.338 0.514 RESID 55 (M): CB 32.631 32.631 32.086 0.545 RESID 55 (M): H 9.001 9.001 8.845 0.156 RESID 56 (R): N 114.267 114.267 114.627 -0.360 RESID 56 (R): HA 4.269 4.269 4.251 0.018 RESID 56 (R): C 177.454 177.454 178.134 -0.680 RESID 56 (R): CA 57.480 57.480 57.244 0.236 RESID 56 (R): CB 30.111 30.111 29.785 0.326 RESID 56 (R): H 8.044 8.044 8.161 -0.117 RESID 57 (Q): N 115.692 115.692 116.734 -1.042 RESID 57 (Q): HA 4.440 4.440 4.839 -0.399 RESID 57 (Q): C 175.187 175.187 176.099 -0.912 RESID 57 (Q): CA 55.887 55.887 56.700 -0.813 RESID 57 (Q): CB 31.048 31.048 30.230 0.818 RESID 57 (Q): H 7.825 7.825 7.625 0.200 RESID 58 (I): N 115.269 115.269 113.977 1.292 RESID 58 (I): HA 4.967 4.967 5.249 -0.282 RESID 58 (I): C 174.254 174.254 174.785 -0.531 RESID 58 (I): CA 58.963 58.963 58.495 0.468 RESID 58 (I): CB 41.220 41.220 41.736 -0.516 RESID 58 (I): H 7.330 7.330 7.592 -0.262 RESID 59 (R): N 121.193 121.193 119.879 1.314 RESID 59 (R): HA 4.615 4.615 4.867 -0.252 RESID 59 (R): C 173.710 173.710 174.319 -0.609 RESID 59 (R): CA 53.767 53.767 54.650 -0.883 RESID 59 (R): CB 33.272 33.272 34.130 -0.858 RESID 59 (R): H 8.481 8.481 8.550 -0.069 RESID 60 (F): N 120.143 120.143 124.131 -3.988 RESID 60 (F): HA 5.312 5.312 5.074 0.238 RESID 60 (F): C 176.008 176.008 175.433 0.575 RESID 60 (F): CA 56.197 56.197 57.406 -1.209 RESID 60 (F): CB 41.686 41.686 40.871 0.815 RESID 60 (F): H 9.077 9.077 9.345 -0.268 RESID 61 (R): N 121.905 121.905 123.892 -1.987 RESID 61 (R): HA 5.215 5.215 5.019 0.196 RESID 61 (R): C 173.746 173.746 173.580 0.166 RESID 61 (R): CA 54.878 54.878 55.516 -0.638 RESID 61 (R): CB 35.959 35.959 34.897 1.062 RESID 61 (R): H 9.557 9.557 9.160 0.397 RESID 62 (F): N 120.262 120.262 125.773 -5.511 RESID 62 (F): HA 5.322 5.322 4.929 0.393 RESID 62 (F): C 175.229 175.229 174.011 1.218 RESID 62 (F): CA 55.932 55.932 57.788 -1.856 RESID 62 (F): CB 41.890 41.890 43.106 -1.216 RESID 62 (F): H 8.993 8.993 9.186 -0.193 RESID 63 (D): N 132.180 132.180 126.949 5.231 RESID 63 (D): HA 4.010 4.010 4.002 0.008 RESID 63 (D): C 175.892 175.892 176.542 -0.650 RESID 63 (D): CA 54.508 54.508 54.456 0.052 RESID 63 (D): CB 39.233 39.233 40.085 -0.852 RESID 63 (D): H 9.496 9.496 8.834 0.662 RESID 64 (G): N 102.559 102.559 103.480 -0.921 RESID 64 (G): C 173.980 173.980 174.342 -0.362 RESID 64 (G): CA 45.237 45.237 45.299 -0.062 RESID 64 (G): H 8.722 8.722 8.726 -0.004 RESID 65 (Q): N 120.799 120.799 119.713 1.086 RESID 65 (Q): HA 4.904 4.904 4.861 0.043 RESID 65 (Q): C 173.282 173.282 173.423 -0.141 RESID 65 (Q): CA 52.237 52.237 52.022 0.215 RESID 65 (Q): CB 30.021 30.021 29.268 0.753 RESID 65 (Q): H 7.878 7.878 7.613 0.265 RESID 66 (P): HA 4.691 4.691 4.749 -0.058 RESID 66 (P): C 176.295 176.295 176.578 -0.283 RESID 66 (P): CA 63.299 63.299 62.848 0.451 RESID 66 (P): CB 32.410 32.410 32.361 0.049 RESID 67 (I): N 119.571 119.571 119.011 0.560 RESID 67 (I): HA 4.399 4.399 4.633 -0.234 RESID 67 (I): C 175.006 175.006 174.568 0.438 RESID 67 (I): CA 60.322 60.322 59.588 0.734 RESID 67 (I): CB 40.314 40.314 40.560 -0.246 RESID 67 (I): H 7.914 7.914 8.481 -0.567 RESID 68 (N): N 123.953 123.953 120.805 3.148 RESID 68 (N): HA 4.976 4.976 4.916 0.060 RESID 68 (N): C 175.971 175.971 175.971 0.000 RESID 68 (N): CA 51.994 51.994 51.361 0.633 RESID 68 (N): CB 41.074 41.074 40.752 0.322 RESID 68 (N): H 9.208 9.208 8.476 0.732 RESID 69 (E): N 120.143 120.143 119.209 0.934 RESID 69 (E): HA 3.741 3.741 3.917 -0.176 RESID 69 (E): C 175.838 175.838 177.275 -1.437 RESID 69 (E): CA 59.799 59.799 58.646 1.153 RESID 69 (E): CB 30.629 30.629 29.031 1.598 RESID 69 (E): H 9.077 9.077 8.818 0.259 RESID 70 (T): N 102.126 102.126 112.757 -10.631 RESID 70 (T): HA 4.158 4.158 4.297 -0.139 RESID 70 (T): C 175.613 175.613 174.067 1.546 RESID 70 (T): CA 61.574 61.574 61.672 -0.098 RESID 70 (T): CB 69.309 69.309 68.287 1.022 RESID 70 (T): H 7.237 7.237 7.812 -0.575 RESID 71 (D): N 123.257 123.257 121.852 1.405 RESID 71 (D): HA 4.723 4.723 4.705 0.018 RESID 71 (D): C 175.050 175.050 174.934 0.116 RESID 71 (D): CA 55.242 55.242 53.735 1.507 RESID 71 (D): CB 42.034 42.034 42.685 -0.651 RESID 71 (D): H 7.545 7.545 7.982 -0.437 RESID 72 (T): N 108.703 108.703 108.887 -0.184 RESID 72 (T): HA 5.040 5.040 4.806 0.234 RESID 72 (T): C 173.366 173.366 174.448 -1.082 RESID 72 (T): CA 57.480 57.480 58.487 -1.007 RESID 72 (T): CB 69.394 69.394 70.693 -1.299 RESID 72 (T): H 7.416 7.416 8.233 -0.817 RESID 73 (P): HA 4.207 4.207 4.168 0.039 RESID 73 (P): C 178.772 178.772 177.195 1.577 RESID 73 (P): CA 65.600 65.600 64.943 0.657 RESID 73 (P): CB 32.155 32.155 31.521 0.634 RESID 74 (A): N 116.924 116.924 118.861 -1.937 RESID 74 (A): HA 4.028 4.028 4.112 -0.084 RESID 74 (A): C 181.479 181.479 178.973 2.506 RESID 74 (A): CA 54.630 54.630 53.373 1.257 RESID 74 (A): CB 18.428 18.428 18.127 0.301 RESID 74 (A): H 8.296 8.296 7.663 0.633 RESID 75 (Q): N 120.198 120.198 118.381 1.817 RESID 75 (Q): HA 3.989 3.989 4.166 -0.177 RESID 75 (Q): C 177.971 177.971 177.872 0.099 RESID 75 (Q): CA 58.460 58.460 57.971 0.489 RESID 75 (Q): CB 28.722 28.722 29.464 -0.742 RESID 75 (Q): H 7.978 7.978 7.667 0.311 RESID 76 (L): N 116.933 116.933 115.161 1.772 RESID 76 (L): HA 4.327 4.327 4.493 -0.166 RESID 76 (L): C 174.709 174.709 175.965 -1.256 RESID 76 (L): CA 54.373 54.373 55.067 -0.694 RESID 76 (L): CB 42.176 42.176 42.249 -0.073 RESID 76 (L): H 7.407 7.407 7.388 0.019 RESID 77 (E): N 114.084 114.084 116.643 -2.559 RESID 77 (E): HA 3.802 3.802 3.946 -0.144 RESID 77 (E): C 176.036 176.036 175.174 0.862 RESID 77 (E): CA 57.246 57.246 57.226 0.020 RESID 77 (E): CB 26.480 26.480 27.091 -0.611 RESID 77 (E): H 7.692 7.692 8.119 -0.427 RESID 78 (M): N 116.523 116.523 120.030 -3.507 RESID 78 (M): HA 4.210 4.210 4.331 -0.121 RESID 78 (M): C 175.182 175.182 175.940 -0.758 RESID 78 (M): CA 56.863 56.863 55.642 1.221 RESID 78 (M): CB 34.776 34.776 33.179 1.597 RESID 78 (M): H 7.794 7.794 8.386 -0.592 RESID 79 (E): N 121.947 121.947 124.499 -2.552 RESID 79 (E): HA 4.491 4.491 4.405 0.086 RESID 79 (E): C 174.576 174.576 175.790 -1.214 RESID 79 (E): CA 53.549 53.549 55.167 -1.618 RESID 79 (E): CB 33.202 33.202 30.603 2.599 RESID 79 (E): H 9.387 9.387 8.623 0.763 RESID 80 (D): N 118.098 118.098 120.580 -2.482 RESID 80 (D): HA 4.526 4.526 4.430 0.096 RESID 80 (D): C 177.424 177.424 176.386 1.038 RESID 80 (D): CA 56.902 56.902 54.844 2.058 RESID 80 (D): CB 41.911 41.911 41.489 0.422 RESID 80 (D): H 8.471 8.471 8.383 0.088 RESID 81 (E): N 116.425 116.425 118.532 -2.107 RESID 81 (E): HA 3.713 3.713 3.906 -0.193 RESID 81 (E): C 175.549 175.549 175.287 0.262 RESID 81 (E): CA 58.291 58.291 57.757 0.534 RESID 81 (E): CB 26.258 26.258 28.202 -1.944 RESID 81 (E): H 9.510 9.510 8.450 1.060 RESID 82 (D): N 120.671 120.671 118.194 2.477 RESID 82 (D): HA 4.866 4.866 4.805 0.061 RESID 82 (D): C 174.496 174.496 174.960 -0.464 RESID 82 (D): CA 55.881 55.881 54.837 1.044 RESID 82 (D): CB 42.038 42.038 42.911 -0.873 RESID 82 (D): H 8.025 8.025 7.670 0.355 RESID 83 (T): N 113.661 113.661 114.366 -0.705 RESID 83 (T): HA 5.183 5.183 5.376 -0.193 RESID 83 (T): C 174.030 174.030 173.925 0.105 RESID 83 (T): CA 62.228 62.228 61.458 0.770 RESID 83 (T): CB 71.495 71.495 71.620 -0.125 RESID 83 (T): H 8.430 8.430 8.370 0.060 RESID 84 (I): N 127.249 127.249 124.435 2.814 RESID 84 (I): HA 4.548 4.548 4.475 0.073 RESID 84 (I): C 173.653 173.653 174.214 -0.561 RESID 84 (I): CA 60.477 60.477 60.029 0.448 RESID 84 (I): CB 40.992 40.992 40.875 0.117 RESID 84 (I): H 9.469 9.469 9.169 0.300 RESID 85 (D): N 126.432 126.432 128.315 -1.883 RESID 85 (D): HA 5.306 5.306 5.155 0.151 RESID 85 (D): C 174.862 174.862 175.130 -0.268 RESID 85 (D): CA 54.132 54.132 53.379 0.753 RESID 85 (D): CB 44.907 44.907 41.925 2.982 RESID 85 (D): H 9.018 9.018 8.990 0.028 RESID 86 (V): N 118.699 118.699 122.023 -3.324 RESID 86 (V): HA 4.692 4.692 4.720 -0.028 RESID 86 (V): C 174.851 174.851 174.293 0.558 RESID 86 (V): CA 60.109 60.109 60.556 -0.447 RESID 86 (V): CB 34.234 34.234 33.412 0.822 RESID 86 (V): H 7.797 7.797 8.378 -0.581 RESID 87 (F): N 124.649 124.649 125.129 -0.480 RESID 87 (F): HA 4.696 4.696 4.873 -0.177 RESID 87 (F): C 174.190 174.190 174.321 -0.131 RESID 87 (F): CA 56.195 56.195 56.562 -0.367 RESID 87 (F): CB 42.049 42.049 42.410 -0.361 RESID 87 (F): H 8.671 8.671 8.794 -0.123 RESID 88 (Q): N 121.567 121.567 121.071 0.496 RESID 88 (Q): HA 4.624 4.624 4.919 -0.295 RESID 88 (Q): C 175.350 175.350 176.647 -1.297 RESID 88 (Q): CA 55.415 55.415 55.106 0.309 RESID 88 (Q): CB 29.947 29.947 28.781 1.166 RESID 88 (Q): H 8.655 8.655 8.727 -0.072 RESID 89 (Q): N 123.164 123.164 124.428 -1.264 RESID 89 (Q): HA 4.313 4.313 4.093 0.220 RESID 89 (Q): C 175.364 175.364 176.876 -1.512 RESID 89 (Q): CA 55.713 55.713 58.019 -2.306 RESID 89 (Q): CB 29.759 29.759 28.987 0.772 RESID 89 (Q): H 8.347 8.347 8.376 -0.029 RESID 90 (Q): N 123.131 123.131 119.638 3.493 RESID 90 (Q): HA 4.255 4.255 4.338 -0.083 RESID 90 (Q): C 176.156 176.156 175.721 0.435 RESID 90 (Q): CA 56.220 56.220 55.671 0.549 RESID 90 (Q): CB 29.587 29.587 28.684 0.903 RESID 90 (Q): H 8.705 8.705 7.904 0.801 RESID 91 (T): N 115.767 115.767 115.753 0.014 RESID 91 (T): HA 4.355 4.355 4.301 0.054 RESID 91 (T): C 174.980 174.980 175.772 -0.792 RESID 91 (T): CA 62.013 62.013 62.433 -0.420 RESID 91 (T): CB 69.846 69.846 69.276 0.570 RESID 91 (T): H 8.359 8.359 8.243 0.116 RESID 92 (G): N 111.903 111.903 114.380 -2.477 RESID 92 (G): C 173.616 173.616 174.038 -0.422 RESID 92 (G): CA 45.293 45.293 44.658 0.635 RESID 92 (G): H 8.527 8.527 8.685 -0.158 N HA C CA CB H RESID 3 (D): 1.813 0.010 -0.914 -0.807 0.566 -0.215 RESID 4 (E): 4.600 -0.078 -0.959 -0.235 1.020 -0.186 RESID 5 (K): 3.843 0.169 -0.847 -5.325 1.010 0.839 RESID 6 (P): ----- -0.106 0.740 0.978 -0.211 ----- RESID 7 (K): 0.715 -0.112 0.363 1.531 0.568 0.151 RESID 8 (E): 4.720 0.104 1.029 -0.373 2.220 0.408 RESID 9 (G): 4.584 ----- 0.107 0.573 ----- 0.438 RESID 10 (V): -0.604 0.059 -0.054 0.013 -0.318 -0.012 RESID 11 (K): -4.170 -0.123 0.500 0.542 2.017 -0.075 RESID 12 (T): 0.833 -0.190 -0.214 0.516 -0.087 0.349 RESID 13 (E): 4.700 -0.233 0.866 0.361 0.683 -0.356 RESID 14 (N): 1.808 0.126 1.778 0.656 -1.708 0.602 RESID 15 (N): 1.831 -0.211 1.160 -0.309 -1.464 -0.002 RESID 16 (D): -8.828 -0.226 0.873 1.598 0.644 -0.431 RESID 17 (H): -4.230 -0.252 1.386 2.937 -0.654 0.309 RESID 18 (I): 4.640 0.204 -0.987 0.239 0.353 0.238 RESID 19 (N): 2.239 -0.013 0.472 -0.025 -0.223 -0.647 RESID 20 (L): -0.371 0.135 -0.436 -0.164 3.887 0.098 RESID 21 (K): -4.382 -0.077 0.166 -0.200 -0.973 -0.669 RESID 22 (V): -2.707 0.532 1.573 -0.247 -0.864 -0.063 RESID 23 (A): 3.093 0.115 1.126 0.651 -1.267 0.300 RESID 24 (G): -0.051 ----- 0.747 0.307 ----- -0.298 RESID 25 (Q): -2.830 0.283 -0.931 -0.098 0.445 0.780 RESID 26 (D): -1.610 -0.049 -0.374 -0.723 -0.827 0.248 RESID 27 (G): 2.120 ----- -0.188 -0.044 ----- 0.028 RESID 28 (S): -0.723 -0.181 1.128 -0.664 -0.155 0.087 RESID 29 (V): -3.721 -0.455 1.211 1.310 -0.468 0.349 RESID 30 (V): 0.678 -0.103 0.852 0.363 -2.086 -0.702 RESID 31 (Q): 3.617 0.652 1.093 0.600 0.009 0.322 RESID 32 (F): -1.571 -0.205 -0.668 1.112 1.705 0.764 RESID 33 (K): -1.140 0.311 0.829 -0.049 -0.075 -0.045 RESID 34 (I): 3.325 0.201 -0.541 0.606 0.030 0.157 RESID 35 (K): 3.608 -0.030 0.643 0.540 -0.924 -0.241 RESID 36 (R): -6.615 -0.454 -1.113 1.133 -0.447 -0.785 RESID 37 (H): -2.496 0.056 -0.119 -0.155 -0.855 -0.595 RESID 38 (T): 3.020 -0.049 -2.926 -0.239 1.337 -0.309 RESID 39 (P): ----- -0.322 0.446 0.211 -0.348 ----- RESID 40 (L): 0.285 -0.227 -1.167 0.563 1.014 0.653 RESID 41 (S): -0.030 -0.019 -0.427 0.982 ----- 0.307 RESID 42 (K): -2.285 -0.093 0.081 1.375 0.397 0.204 RESID 43 (L): 5.006 -0.411 -1.321 0.967 1.516 -0.399 RESID 44 (M): -1.262 -0.082 -0.799 0.072 0.949 -0.153 RESID 45 (K): 0.955 -0.209 -0.089 1.079 0.864 0.435 RESID 46 (A): -1.836 0.120 1.584 -0.052 0.216 0.023 RESID 47 (Y): 0.725 -0.356 -0.740 0.883 -0.342 0.468 RESID 48 (C): -0.327 -0.162 -0.062 1.218 -1.571 0.333 RESID 49 (E): -0.682 0.008 0.940 0.043 0.078 -0.108 RESID 50 (R): 3.481 -0.243 -0.051 0.827 -0.378 0.268 RESID 51 (Q): -4.740 -0.041 -0.566 -0.505 1.805 -0.315 RESID 52 (G): 1.797 ----- 0.871 1.497 ----- -0.461 RESID 53 (L): -1.315 0.010 -0.416 -0.276 1.822 0.153 RESID 54 (S): -1.788 0.043 0.680 -0.521 -0.613 0.082 RESID 55 (M): 3.390 0.000 0.987 0.514 0.545 0.156 RESID 56 (R): -0.360 0.018 -0.680 0.236 0.326 -0.117 RESID 57 (Q): -1.042 -0.399 -0.912 -0.813 0.818 0.200 RESID 58 (I): 1.292 -0.282 -0.531 0.468 -0.516 -0.262 RESID 59 (R): 1.314 -0.252 -0.609 -0.883 -0.858 -0.069 RESID 60 (F): -3.988 0.238 0.575 -1.209 0.815 -0.268 RESID 61 (R): -1.987 0.196 0.166 -0.638 1.062 0.397 RESID 62 (F): -5.511 0.393 1.218 -1.856 -1.216 -0.193 RESID 63 (D): 5.231 0.008 -0.650 0.052 -0.852 0.662 RESID 64 (G): -0.921 ----- -0.362 -0.062 ----- -0.004 RESID 65 (Q): 1.086 0.043 -0.141 0.215 0.753 0.265 RESID 66 (P): ----- -0.058 -0.283 0.451 0.049 ----- RESID 67 (I): 0.560 -0.234 0.438 0.734 -0.246 -0.567 RESID 68 (N): 3.148 0.060 0.000 0.633 0.322 0.732 RESID 69 (E): 0.934 -0.176 -1.437 1.153 1.598 0.259 RESID 70 (T): -10.631 -0.139 1.546 -0.098 1.022 -0.575 RESID 71 (D): 1.405 0.018 0.116 1.507 -0.651 -0.437 RESID 72 (T): -0.184 0.234 -1.082 -1.007 -1.299 -0.817 RESID 73 (P): ----- 0.039 1.577 0.657 0.634 ----- RESID 74 (A): -1.937 -0.084 2.506 1.257 0.301 0.633 RESID 75 (Q): 1.817 -0.177 0.099 0.489 -0.742 0.311 RESID 76 (L): 1.772 -0.166 -1.256 -0.694 -0.073 0.019 RESID 77 (E): -2.559 -0.144 0.862 0.020 -0.611 -0.427 RESID 78 (M): -3.507 -0.121 -0.758 1.221 1.597 -0.592 RESID 79 (E): -2.552 0.086 -1.214 -1.618 2.599 0.763 RESID 80 (D): -2.482 0.096 1.038 2.058 0.422 0.088 RESID 81 (E): -2.107 -0.193 0.262 0.534 -1.944 1.060 RESID 82 (D): 2.477 0.061 -0.464 1.044 -0.873 0.355 RESID 83 (T): -0.705 -0.193 0.105 0.770 -0.125 0.060 RESID 84 (I): 2.814 0.073 -0.561 0.448 0.117 0.300 RESID 85 (D): -1.883 0.151 -0.268 0.753 2.982 0.028 RESID 86 (V): -3.324 -0.028 0.558 -0.447 0.822 -0.581 RESID 87 (F): -0.480 -0.177 -0.131 -0.367 -0.361 -0.123 RESID 88 (Q): 0.496 -0.295 -1.297 0.309 1.166 -0.072 RESID 89 (Q): -1.264 0.220 -1.512 -2.306 0.772 -0.029 RESID 90 (Q): 3.493 -0.083 0.435 0.549 0.903 0.801 RESID 91 (T): 0.014 0.054 -0.792 -0.420 0.570 0.116 RESID 92 (G): -2.477 ----- -0.422 0.635 ----- -0.158 DATA CS_STAT_INFO N RMS: 3.066 ppm Count: 87 Average Difference: 0.112 +/- 3.081 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 97 Average Difference: 0.018 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.935 ppm Count: 91 Average Difference: -0.020 +/- 0.940 ppm DATA CS_STAT_INFO CA RMS: 1.034 ppm Count: 91 Average Difference: -0.210 +/- 1.018 ppm DATA CS_STAT_INFO CB RMS: 1.116 ppm Count: 84 Average Difference: -0.220 +/- 1.101 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 87 Average Difference: -0.048 +/- 0.415 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.357 124.357 124.884 -0.527 RESID 2 (A): HA 4.216 4.216 4.545 -0.329 RESID 2 (A): C 177.451 177.451 176.778 0.673 RESID 2 (A): CA 52.851 52.851 52.804 0.047 RESID 2 (A): CB 19.301 19.301 19.961 -0.660 RESID 2 (A): H 8.017 8.017 8.184 -0.167 RESID 3 (D): N 119.185 119.185 118.675 0.510 RESID 3 (D): HA 4.542 4.542 4.462 0.080 RESID 3 (D): C 176.037 176.037 177.834 -1.797 RESID 3 (D): CA 54.302 54.302 55.960 -1.658 RESID 3 (D): CB 41.156 41.156 40.707 0.449 RESID 3 (D): H 8.240 8.240 8.625 -0.385 RESID 4 (E): N 121.096 121.096 118.952 2.144 RESID 4 (E): HA 4.231 4.231 4.179 0.052 RESID 4 (E): C 176.194 176.194 177.128 -0.934 RESID 4 (E): CA 56.263 56.263 57.675 -1.412 RESID 4 (E): CB 30.430 30.430 29.883 0.547 RESID 4 (E): H 8.208 8.208 8.005 0.203 RESID 5 (K): N 123.984 123.984 120.033 3.951 RESID 5 (K): HA 4.385 4.385 4.665 -0.280 RESID 5 (K): C 174.358 174.358 173.908 0.450 RESID 5 (K): CA 54.128 54.128 53.480 0.648 RESID 5 (K): CB 32.221 32.221 33.141 -0.919 RESID 5 (K): H 8.327 8.327 7.853 0.474 RESID 6 (P): HA 4.381 4.381 4.657 -0.276 RESID 6 (P): C 176.951 176.951 176.537 0.414 RESID 6 (P): CA 63.660 63.660 62.867 0.793 RESID 6 (P): CB 32.022 32.022 32.723 -0.701 RESID 7 (K): N 122.482 122.482 122.252 0.230 RESID 7 (K): HA 4.222 4.222 4.494 -0.272 RESID 7 (K): C 176.743 176.743 175.724 1.019 RESID 7 (K): CA 56.395 56.395 55.283 1.112 RESID 7 (K): CB 32.923 32.923 32.393 0.530 RESID 7 (K): H 8.534 8.534 8.291 0.243 RESID 8 (E): N 122.135 122.135 121.529 0.606 RESID 8 (E): HA 4.228 4.228 4.271 -0.043 RESID 8 (E): C 176.850 176.850 177.493 -0.643 RESID 8 (E): CA 56.473 56.473 56.215 0.258 RESID 8 (E): CB 30.307 30.307 30.473 -0.166 RESID 8 (E): H 8.496 8.496 7.941 0.555 RESID 9 (G): N 110.369 110.369 115.323 -4.954 RESID 9 (G): C 173.903 173.903 174.811 -0.908 RESID 9 (G): CA 45.244 45.244 46.261 -1.017 RESID 9 (G): H 8.479 8.479 8.768 -0.289 RESID 10 (V): N 119.650 119.650 122.505 -2.855 RESID 10 (V): HA 4.066 4.066 4.152 -0.086 RESID 10 (V): C 176.228 176.228 174.694 1.534 RESID 10 (V): CA 62.286 62.286 62.489 -0.203 RESID 10 (V): CB 32.727 32.727 31.474 1.253 RESID 10 (V): H 7.990 7.990 7.834 0.156 RESID 11 (K): N 126.003 126.003 126.143 -0.140 RESID 11 (K): HA 4.389 4.389 4.568 -0.179 RESID 11 (K): C 176.694 176.694 175.588 1.106 RESID 11 (K): CA 56.141 56.141 55.138 1.003 RESID 11 (K): CB 32.958 32.958 34.378 -1.420 RESID 11 (K): H 8.543 8.543 7.780 0.763 RESID 12 (T): N 116.466 116.466 114.649 1.817 RESID 12 (T): HA 4.262 4.262 4.391 -0.129 RESID 12 (T): C 174.495 174.495 174.969 -0.474 RESID 12 (T): CA 61.914 61.914 62.588 -0.674 RESID 12 (T): CB 69.737 69.737 67.457 2.280 RESID 12 (T): H 8.269 8.269 8.395 -0.126 RESID 13 (E): N 123.263 123.263 126.936 -3.673 RESID 13 (E): HA 4.260 4.260 4.114 0.146 RESID 13 (E): C 175.984 175.984 176.415 -0.431 RESID 13 (E): CA 56.475 56.475 57.337 -0.862 RESID 13 (E): CB 30.476 30.476 29.555 0.921 RESID 13 (E): H 8.520 8.520 8.328 0.192 RESID 14 (N): N 120.049 120.049 118.442 1.607 RESID 14 (N): HA 4.922 4.922 4.545 0.377 RESID 14 (N): C 174.762 174.762 173.639 1.123 RESID 14 (N): CA 52.976 52.976 53.638 -0.662 RESID 14 (N): CB 38.747 38.747 38.121 0.626 RESID 14 (N): H 8.544 8.544 8.469 0.075 RESID 15 (N): N 120.520 120.520 118.656 1.864 RESID 15 (N): HA 4.638 4.638 4.909 -0.271 RESID 15 (N): C 174.866 174.866 174.234 0.632 RESID 15 (N): CA 53.310 53.310 52.695 0.615 RESID 15 (N): CB 39.038 39.038 41.585 -2.547 RESID 15 (N): H 8.640 8.640 8.079 0.561 RESID 16 (D): N 119.777 119.777 126.869 -7.092 RESID 16 (D): HA 4.560 4.560 4.728 -0.168 RESID 16 (D): C 175.853 175.853 175.094 0.759 RESID 16 (D): CA 54.473 54.473 53.944 0.528 RESID 16 (D): CB 40.958 40.958 39.909 1.049 RESID 16 (D): H 8.351 8.351 8.742 -0.391 RESID 17 (H): N 117.026 117.026 118.785 -1.759 RESID 17 (H): HA 4.814 4.814 5.141 -0.327 RESID 17 (H): C 174.959 174.959 173.529 1.430 RESID 17 (H): CA 57.197 57.197 54.653 2.544 RESID 17 (H): CB 32.020 32.020 32.216 -0.196 RESID 17 (H): H 8.181 8.181 7.877 0.304 RESID 18 (I): N 117.742 117.742 116.957 0.785 RESID 18 (I): HA 4.597 4.597 4.556 0.041 RESID 18 (I): C 172.756 172.756 174.490 -1.734 RESID 18 (I): CA 59.776 59.776 59.019 0.757 RESID 18 (I): CB 42.222 42.222 41.573 0.649 RESID 18 (I): H 9.123 9.123 8.938 0.185 RESID 19 (N): N 122.452 122.452 119.847 2.605 RESID 19 (N): HA 5.438 5.438 5.423 0.015 RESID 19 (N): C 174.654 174.654 174.570 0.084 RESID 19 (N): CA 52.270 52.270 52.167 0.103 RESID 19 (N): CB 40.286 40.286 40.325 -0.039 RESID 19 (N): H 8.999 8.999 8.496 0.503 RESID 20 (L): N 123.320 123.320 123.737 -0.417 RESID 20 (L): HA 5.076 5.076 4.831 0.245 RESID 20 (L): C 175.761 175.761 175.896 -0.135 RESID 20 (L): CA 52.915 52.915 53.329 -0.414 RESID 20 (L): CB 46.773 46.773 43.316 3.457 RESID 20 (L): H 9.035 9.035 9.226 -0.191 RESID 21 (K): N 120.598 120.598 125.098 -4.500 RESID 21 (K): HA 4.879 4.879 5.101 -0.222 RESID 21 (K): C 175.198 175.198 174.975 0.223 RESID 21 (K): CA 55.039 55.039 54.891 0.148 RESID 21 (K): CB 34.531 34.531 35.661 -1.131 RESID 21 (K): H 8.638 8.638 9.256 -0.618 RESID 22 (V): N 121.555 121.555 125.725 -4.170 RESID 22 (V): HA 4.888 4.888 4.343 0.545 RESID 22 (V): C 175.437 175.437 173.734 1.703 RESID 22 (V): CA 61.217 61.217 61.295 -0.079 RESID 22 (V): CB 32.552 32.552 33.343 -0.791 RESID 22 (V): H 9.184 9.184 9.351 -0.167 RESID 23 (A): N 133.027 133.027 130.248 2.779 RESID 23 (A): HA 5.249 5.249 5.122 0.127 RESID 23 (A): C 176.917 176.917 176.269 0.648 RESID 23 (A): CA 50.781 50.781 50.229 0.552 RESID 23 (A): CB 21.085 21.085 21.849 -0.764 RESID 23 (A): H 9.295 9.295 8.983 0.312 RESID 24 (G): N 109.945 109.945 110.924 -0.979 RESID 24 (G): C 175.915 175.915 175.095 0.820 RESID 24 (G): CA 43.805 43.805 43.601 0.204 RESID 24 (G): H 8.617 8.617 9.084 -0.467 RESID 25 (Q): N 120.801 120.801 123.077 -2.276 RESID 25 (Q): HA 4.149 4.149 3.959 0.190 RESID 25 (Q): C 175.932 175.932 176.882 -0.950 RESID 25 (Q): CA 57.766 57.766 57.343 0.423 RESID 25 (Q): CB 28.730 28.730 28.093 0.637 RESID 25 (Q): H 9.023 9.023 8.413 0.610 RESID 26 (D): N 116.965 116.965 118.403 -1.438 RESID 26 (D): HA 4.492 4.492 4.524 -0.032 RESID 26 (D): C 176.827 176.827 177.206 -0.379 RESID 26 (D): CA 53.178 53.178 53.897 -0.719 RESID 26 (D): CB 40.072 40.072 40.893 -0.821 RESID 26 (D): H 8.293 8.293 8.015 0.278 RESID 27 (G): N 108.378 108.378 106.409 1.969 RESID 27 (G): C 174.270 174.270 174.478 -0.208 RESID 27 (G): CA 45.234 45.234 45.007 0.227 RESID 27 (G): H 7.894 7.894 7.960 -0.066 RESID 28 (S): N 116.942 116.942 118.955 -2.013 RESID 28 (S): HA 4.325 4.325 4.435 -0.110 RESID 28 (S): C 174.488 174.488 173.399 1.089 RESID 28 (S): CA 58.470 58.470 59.800 -1.330 RESID 28 (S): CB 63.794 63.794 63.853 -0.059 RESID 28 (S): H 8.016 8.016 7.733 0.283 RESID 29 (V): N 122.579 122.579 126.110 -3.531 RESID 29 (V): HA 4.949 4.949 5.490 -0.541 RESID 29 (V): C 175.460 175.460 174.385 1.075 RESID 29 (V): CA 61.963 61.963 60.666 1.297 RESID 29 (V): CB 35.098 35.098 35.556 -0.458 RESID 29 (V): H 8.596 8.596 8.207 0.389 RESID 30 (V): N 127.346 127.346 127.477 -0.131 RESID 30 (V): HA 4.338 4.338 4.430 -0.092 RESID 30 (V): C 174.278 174.278 173.491 0.787 RESID 30 (V): CA 60.940 60.940 60.657 0.283 RESID 30 (V): CB 34.937 34.937 37.056 -2.119 RESID 30 (V): H 8.616 8.616 9.186 -0.570 RESID 31 (Q): N 125.275 125.275 121.435 3.840 RESID 31 (Q): HA 5.187 5.187 4.536 0.651 RESID 31 (Q): C 174.809 174.809 174.175 0.634 RESID 31 (Q): CA 55.144 55.144 54.473 0.671 RESID 31 (Q): CB 31.136 31.136 31.049 0.087 RESID 31 (Q): H 8.509 8.509 8.073 0.436 RESID 32 (F): N 121.076 121.076 123.909 -2.833 RESID 32 (F): HA 4.691 4.691 4.848 -0.157 RESID 32 (F): C 173.581 173.581 174.254 -0.673 RESID 32 (F): CA 57.443 57.443 56.718 0.725 RESID 32 (F): CB 44.791 44.791 42.951 1.840 RESID 32 (F): H 9.092 9.092 8.941 0.151 RESID 33 (K): N 122.799 122.799 122.218 0.581 RESID 33 (K): HA 5.322 5.322 5.101 0.221 RESID 33 (K): C 176.085 176.085 175.515 0.570 RESID 33 (K): CA 55.498 55.498 55.729 -0.231 RESID 33 (K): CB 33.944 33.944 34.029 -0.085 RESID 33 (K): H 8.492 8.492 8.558 -0.066 RESID 34 (I): N 122.657 122.657 118.984 3.673 RESID 34 (I): HA 4.828 4.828 4.701 0.127 RESID 34 (I): C 173.499 173.499 174.432 -0.933 RESID 34 (I): CA 59.376 59.376 58.429 0.946 RESID 34 (I): CB 42.330 42.330 42.150 0.180 RESID 34 (I): H 8.992 8.992 8.830 0.162 RESID 35 (K): N 124.059 124.059 120.048 4.011 RESID 35 (K): HA 4.445 4.445 4.490 -0.045 RESID 35 (K): C 178.483 178.483 178.147 0.336 RESID 35 (K): CA 56.904 56.904 56.471 0.433 RESID 35 (K): CB 32.287 32.287 33.237 -0.950 RESID 35 (K): H 8.300 8.300 8.476 -0.176 RESID 36 (R): N 117.933 117.933 125.085 -7.152 RESID 36 (R): HA 3.578 3.578 4.049 -0.471 RESID 36 (R): C 175.738 175.738 176.516 -0.778 RESID 36 (R): CA 59.837 59.837 58.665 1.172 RESID 36 (R): CB 29.821 29.821 30.313 -0.492 RESID 36 (R): H 8.100 8.100 8.903 -0.803 RESID 37 (H): N 111.539 111.539 113.709 -2.170 RESID 37 (H): HA 4.770 4.770 4.673 0.097 RESID 37 (H): C 174.708 174.708 174.793 -0.085 RESID 37 (H): CA 55.295 55.295 55.890 -0.595 RESID 37 (H): CB 29.599 29.599 30.383 -0.784 RESID 37 (H): H 7.851 7.851 8.276 -0.425 RESID 38 (T): N 121.519 121.519 119.254 2.265 RESID 38 (T): HA 4.535 4.535 4.537 -0.002 RESID 38 (T): C 169.861 169.861 173.023 -3.162 RESID 38 (T): CA 60.631 60.631 61.366 -0.735 RESID 38 (T): CB 70.619 70.619 69.521 1.098 RESID 38 (T): H 7.418 7.418 7.735 -0.317 RESID 39 (P): HA 4.233 4.233 4.345 -0.112 RESID 39 (P): C 178.342 178.342 177.456 0.886 RESID 39 (P): CA 62.694 62.694 62.676 0.018 RESID 39 (P): CB 32.187 32.187 32.213 -0.026 RESID 40 (L): N 122.652 122.652 122.025 0.627 RESID 40 (L): HA 3.763 3.763 3.970 -0.207 RESID 40 (L): C 177.273 177.273 178.486 -1.213 RESID 40 (L): CA 57.410 57.410 56.730 0.680 RESID 40 (L): CB 41.635 41.635 40.930 0.705 RESID 40 (L): H 9.039 9.039 8.348 0.691 RESID 41 (S): N 115.534 115.534 115.594 -0.060 RESID 41 (S): HA 3.911 3.911 3.889 0.022 RESID 41 (S): C 175.944 175.944 176.355 -0.411 RESID 41 (S): CA 62.095 62.095 61.093 1.002 RESID 41 (S): H 8.352 8.352 7.903 0.449 RESID 42 (K): N 119.411 119.411 121.711 -2.300 RESID 42 (K): HA 3.944 3.944 4.007 -0.063 RESID 42 (K): C 179.055 179.055 179.019 0.036 RESID 42 (K): CA 59.789 59.789 58.396 1.393 RESID 42 (K): CB 32.204 32.204 31.652 0.552 RESID 42 (K): H 7.710 7.710 7.505 0.205 RESID 43 (L): N 122.133 122.133 117.125 5.008 RESID 43 (L): HA 3.560 3.560 3.892 -0.332 RESID 43 (L): C 177.280 177.280 178.539 -1.259 RESID 43 (L): CA 58.004 58.004 57.106 0.898 RESID 43 (L): CB 42.088 42.088 40.567 1.521 RESID 43 (L): H 6.991 6.991 7.263 -0.272 RESID 44 (M): N 119.066 119.066 120.020 -0.954 RESID 44 (M): HA 3.243 3.243 3.484 -0.241 RESID 44 (M): C 177.827 177.827 178.599 -0.772 RESID 44 (M): CA 59.623 59.623 59.419 0.204 RESID 44 (M): CB 32.771 32.771 31.768 1.003 RESID 44 (M): H 8.264 8.264 8.358 -0.094 RESID 45 (K): N 118.638 118.638 117.582 1.056 RESID 45 (K): HA 3.972 3.972 4.082 -0.110 RESID 45 (K): C 178.769 178.769 179.075 -0.306 RESID 45 (K): CA 59.871 59.871 58.619 1.252 RESID 45 (K): CB 32.637 32.637 31.668 0.969 RESID 45 (K): H 8.276 8.276 8.135 0.141 RESID 46 (A): N 121.840 121.840 123.069 -1.229 RESID 46 (A): HA 4.233 4.233 4.091 0.142 RESID 46 (A): C 180.750 180.750 179.421 1.329 RESID 46 (A): CA 55.038 55.038 55.092 -0.054 RESID 46 (A): CB 18.475 18.475 18.111 0.364 RESID 46 (A): H 7.542 7.542 7.694 -0.152 RESID 47 (Y): N 120.288 120.288 119.544 0.744 RESID 47 (Y): HA 4.069 4.069 4.411 -0.342 RESID 47 (Y): C 176.899 176.899 177.702 -0.803 RESID 47 (Y): CA 62.994 62.994 62.096 0.898 RESID 47 (Y): CB 38.197 38.197 38.594 -0.397 RESID 47 (Y): H 8.847 8.847 8.369 0.478 RESID 48 (C): N 117.129 117.129 117.359 -0.230 RESID 48 (C): HA 3.754 3.754 3.917 -0.163 RESID 48 (C): C 177.235 177.235 177.198 0.037 RESID 48 (C): CA 65.706 65.706 64.424 1.282 RESID 48 (C): CB 26.125 26.125 27.702 -1.577 RESID 48 (C): H 8.366 8.366 8.078 0.288 RESID 49 (E): N 118.750 118.750 120.122 -1.372 RESID 49 (E): HA 4.050 4.050 4.016 0.034 RESID 49 (E): C 179.244 179.244 178.395 0.849 RESID 49 (E): CA 59.146 59.146 59.265 -0.119 RESID 49 (E): CB 29.547 29.547 29.453 0.095 RESID 49 (E): H 8.287 8.287 8.440 -0.153 RESID 50 (R): N 119.692 119.692 116.231 3.461 RESID 50 (R): HA 4.045 4.045 4.264 -0.219 RESID 50 (R): C 178.053 178.053 178.197 -0.144 RESID 50 (R): CA 58.720 58.720 57.931 0.789 RESID 50 (R): CB 30.096 30.096 30.395 -0.299 RESID 50 (R): H 8.022 8.022 7.830 0.192 RESID 51 (Q): N 112.560 112.560 117.231 -4.671 RESID 51 (Q): HA 4.251 4.251 4.319 -0.068 RESID 51 (Q): C 176.189 176.189 176.644 -0.455 RESID 51 (Q): CA 54.707 54.707 54.844 -0.137 RESID 51 (Q): CB 30.485 30.485 28.668 1.817 RESID 51 (Q): H 7.757 7.757 7.958 -0.201 RESID 52 (G): N 109.931 109.931 108.278 1.653 RESID 52 (G): C 174.534 174.534 173.631 0.903 RESID 52 (G): CA 46.763 46.763 45.500 1.263 RESID 52 (G): H 7.717 7.717 7.968 -0.251 RESID 53 (L): N 119.090 119.090 120.109 -1.019 RESID 53 (L): HA 4.665 4.665 4.685 -0.020 RESID 53 (L): C 175.849 175.849 176.131 -0.282 RESID 53 (L): CA 52.898 52.898 53.187 -0.289 RESID 53 (L): CB 45.944 45.944 45.231 0.713 RESID 53 (L): H 8.072 8.072 7.937 0.135 RESID 54 (S): N 114.717 114.717 118.318 -3.601 RESID 54 (S): HA 4.729 4.729 4.745 -0.016 RESID 54 (S): C 175.812 175.812 175.029 0.783 RESID 54 (S): CA 56.303 56.303 57.093 -0.790 RESID 54 (S): CB 64.421 64.421 64.138 0.283 RESID 54 (S): H 8.528 8.528 8.503 0.025 RESID 55 (M): N 126.367 126.367 124.518 1.849 RESID 55 (M): HA 4.308 4.308 4.267 0.041 RESID 55 (M): C 177.479 177.479 176.719 0.760 RESID 55 (M): CA 57.852 57.852 57.636 0.216 RESID 55 (M): CB 32.631 32.631 32.105 0.526 RESID 55 (M): H 9.001 9.001 9.032 -0.031 RESID 56 (R): N 114.267 114.267 115.365 -1.098 RESID 56 (R): HA 4.269 4.269 4.251 0.018 RESID 56 (R): C 177.454 177.454 178.123 -0.669 RESID 56 (R): CA 57.480 57.480 57.595 -0.115 RESID 56 (R): CB 30.111 30.111 29.789 0.322 RESID 56 (R): H 8.044 8.044 8.173 -0.129 RESID 57 (Q): N 115.692 115.692 116.895 -1.203 RESID 57 (Q): HA 4.440 4.440 4.301 0.139 RESID 57 (Q): C 175.187 175.187 176.168 -0.981 RESID 57 (Q): CA 55.887 55.887 57.669 -1.782 RESID 57 (Q): CB 31.048 31.048 29.891 1.157 RESID 57 (Q): H 7.825 7.825 7.588 0.237 RESID 58 (I): N 115.269 115.269 113.990 1.279 RESID 58 (I): HA 4.967 4.967 5.214 -0.247 RESID 58 (I): C 174.254 174.254 175.365 -1.111 RESID 58 (I): CA 58.963 58.963 58.645 0.318 RESID 58 (I): CB 41.220 41.220 40.852 0.368 RESID 58 (I): H 7.330 7.330 7.683 -0.353 RESID 59 (R): N 121.193 121.193 119.744 1.449 RESID 59 (R): HA 4.615 4.615 4.840 -0.225 RESID 59 (R): C 173.710 173.710 174.277 -0.567 RESID 59 (R): CA 53.767 53.767 54.530 -0.763 RESID 59 (R): CB 33.272 33.272 34.471 -1.198 RESID 59 (R): H 8.481 8.481 8.481 -0.000 RESID 60 (F): N 120.143 120.143 123.177 -3.034 RESID 60 (F): HA 5.312 5.312 4.779 0.533 RESID 60 (F): C 176.008 176.008 175.211 0.797 RESID 60 (F): CA 56.197 56.197 57.484 -1.287 RESID 60 (F): CB 41.686 41.686 40.527 1.159 RESID 60 (F): H 9.077 9.077 9.065 0.012 RESID 61 (R): N 121.905 121.905 124.936 -3.031 RESID 61 (R): HA 5.215 5.215 5.044 0.171 RESID 61 (R): C 173.746 173.746 173.707 0.039 RESID 61 (R): CA 54.878 54.878 55.167 -0.289 RESID 61 (R): CB 35.959 35.959 34.843 1.116 RESID 61 (R): H 9.557 9.557 9.230 0.327 RESID 62 (F): N 120.262 120.262 125.015 -4.753 RESID 62 (F): HA 5.322 5.322 4.942 0.380 RESID 62 (F): C 175.229 175.229 174.287 0.942 RESID 62 (F): CA 55.932 55.932 57.935 -2.003 RESID 62 (F): CB 41.890 41.890 43.289 -1.399 RESID 62 (F): H 8.993 8.993 9.190 -0.197 RESID 63 (D): N 132.180 132.180 127.244 4.936 RESID 63 (D): HA 4.010 4.010 4.020 -0.010 RESID 63 (D): C 175.892 175.892 176.490 -0.598 RESID 63 (D): CA 54.508 54.508 54.672 -0.164 RESID 63 (D): CB 39.233 39.233 40.118 -0.885 RESID 63 (D): H 9.496 9.496 9.024 0.472 RESID 64 (G): N 102.559 102.559 103.609 -1.050 RESID 64 (G): C 173.980 173.980 174.257 -0.277 RESID 64 (G): CA 45.237 45.237 45.317 -0.080 RESID 64 (G): H 8.722 8.722 8.705 0.017 RESID 65 (Q): N 120.799 120.799 119.568 1.231 RESID 65 (Q): HA 4.904 4.904 4.879 0.025 RESID 65 (Q): C 173.282 173.282 173.399 -0.117 RESID 65 (Q): CA 52.237 52.237 52.029 0.207 RESID 65 (Q): CB 30.021 30.021 29.406 0.615 RESID 65 (Q): H 7.878 7.878 7.726 0.152 RESID 66 (P): HA 4.691 4.691 4.630 0.061 RESID 66 (P): C 176.295 176.295 176.476 -0.181 RESID 66 (P): CA 63.299 63.299 63.241 0.058 RESID 66 (P): CB 32.410 32.410 32.095 0.315 RESID 67 (I): N 119.571 119.571 118.938 0.633 RESID 67 (I): HA 4.399 4.399 4.854 -0.455 RESID 67 (I): C 175.006 175.006 174.956 0.050 RESID 67 (I): CA 60.322 60.322 59.193 1.129 RESID 67 (I): CB 40.314 40.314 40.657 -0.343 RESID 67 (I): H 7.914 7.914 8.754 -0.840 RESID 68 (N): N 123.953 123.953 117.708 6.245 RESID 68 (N): HA 4.976 4.976 4.960 0.016 RESID 68 (N): C 175.971 175.971 175.360 0.611 RESID 68 (N): CA 51.994 51.994 51.838 0.156 RESID 68 (N): CB 41.074 41.074 41.454 -0.380 RESID 68 (N): H 9.208 9.208 9.206 0.002 RESID 69 (E): N 120.143 120.143 118.229 1.914 RESID 69 (E): HA 3.741 3.741 4.028 -0.287 RESID 69 (E): C 175.838 175.838 177.241 -1.403 RESID 69 (E): CA 59.799 59.799 58.742 1.057 RESID 69 (E): CB 30.629 30.629 29.447 1.182 RESID 69 (E): H 9.077 9.077 8.844 0.233 RESID 70 (T): N 102.126 102.126 113.444 -11.318 RESID 70 (T): HA 4.158 4.158 4.309 -0.151 RESID 70 (T): C 175.613 175.613 173.126 2.487 RESID 70 (T): CA 61.574 61.574 60.690 0.884 RESID 70 (T): CB 69.309 69.309 68.532 0.777 RESID 70 (T): H 7.237 7.237 7.810 -0.573 RESID 71 (D): N 123.257 123.257 122.486 0.771 RESID 71 (D): HA 4.723 4.723 4.755 -0.032 RESID 71 (D): C 175.050 175.050 175.953 -0.903 RESID 71 (D): CA 55.242 55.242 52.550 2.692 RESID 71 (D): CB 42.034 42.034 41.126 0.908 RESID 71 (D): H 7.545 7.545 7.593 -0.048 RESID 72 (T): N 108.703 108.703 115.165 -6.462 RESID 72 (T): HA 5.040 5.040 4.318 0.722 RESID 72 (T): C 173.366 173.366 174.960 -1.594 RESID 72 (T): CA 57.480 57.480 60.568 -3.088 RESID 72 (T): CB 69.394 69.394 69.064 0.330 RESID 72 (T): H 7.416 7.416 7.878 -0.462 RESID 73 (P): HA 4.207 4.207 4.060 0.147 RESID 73 (P): C 178.772 178.772 177.692 1.080 RESID 73 (P): CA 65.600 65.600 65.181 0.419 RESID 73 (P): CB 32.155 32.155 31.364 0.791 RESID 74 (A): N 116.924 116.924 120.090 -3.166 RESID 74 (A): HA 4.028 4.028 4.086 -0.058 RESID 74 (A): C 181.479 181.479 179.704 1.775 RESID 74 (A): CA 54.630 54.630 54.401 0.229 RESID 74 (A): CB 18.428 18.428 18.250 0.178 RESID 74 (A): H 8.296 8.296 7.736 0.560 RESID 75 (Q): N 120.198 120.198 118.345 1.853 RESID 75 (Q): HA 3.989 3.989 4.118 -0.129 RESID 75 (Q): C 177.971 177.971 178.194 -0.223 RESID 75 (Q): CA 58.460 58.460 58.219 0.241 RESID 75 (Q): CB 28.722 28.722 29.007 -0.285 RESID 75 (Q): H 7.978 7.978 7.648 0.330 RESID 76 (L): N 116.933 116.933 112.799 4.134 RESID 76 (L): HA 4.327 4.327 4.514 -0.187 RESID 76 (L): C 174.709 174.709 175.827 -1.118 RESID 76 (L): CA 54.373 54.373 54.392 -0.019 RESID 76 (L): CB 42.176 42.176 42.073 0.103 RESID 76 (L): H 7.407 7.407 7.480 -0.073 RESID 77 (E): N 114.084 114.084 115.043 -0.959 RESID 77 (E): HA 3.802 3.802 3.921 -0.119 RESID 77 (E): C 176.036 176.036 175.493 0.543 RESID 77 (E): CA 57.246 57.246 56.861 0.385 RESID 77 (E): CB 26.480 26.480 27.208 -0.728 RESID 77 (E): H 7.692 7.692 7.487 0.205 RESID 78 (M): N 116.523 116.523 120.094 -3.571 RESID 78 (M): HA 4.210 4.210 4.374 -0.164 RESID 78 (M): C 175.182 175.182 175.350 -0.168 RESID 78 (M): CA 56.863 56.863 56.609 0.254 RESID 78 (M): CB 34.776 34.776 33.524 1.252 RESID 78 (M): H 7.794 7.794 8.295 -0.501 RESID 79 (E): N 121.947 121.947 122.859 -0.912 RESID 79 (E): HA 4.491 4.491 4.491 0.000 RESID 79 (E): C 174.576 174.576 176.042 -1.466 RESID 79 (E): CA 53.549 53.549 54.541 -0.992 RESID 79 (E): CB 33.202 33.202 31.184 2.018 RESID 79 (E): H 9.387 9.387 8.582 0.805 RESID 80 (D): N 118.098 118.098 118.839 -0.741 RESID 80 (D): HA 4.526 4.526 4.611 -0.085 RESID 80 (D): C 177.424 177.424 176.532 0.892 RESID 80 (D): CA 56.902 56.902 54.547 2.355 RESID 80 (D): CB 41.911 41.911 41.358 0.553 RESID 80 (D): H 8.471 8.471 8.342 0.129 RESID 81 (E): N 116.425 116.425 115.907 0.518 RESID 81 (E): HA 3.713 3.713 3.842 -0.129 RESID 81 (E): C 175.549 175.549 175.308 0.241 RESID 81 (E): CA 58.291 58.291 57.957 0.334 RESID 81 (E): CB 26.258 26.258 28.877 -2.619 RESID 81 (E): H 9.510 9.510 8.887 0.623 RESID 82 (D): N 120.671 120.671 118.798 1.873 RESID 82 (D): HA 4.866 4.866 4.802 0.064 RESID 82 (D): C 174.496 174.496 175.013 -0.517 RESID 82 (D): CA 55.881 55.881 54.684 1.196 RESID 82 (D): CB 42.038 42.038 43.317 -1.279 RESID 82 (D): H 8.025 8.025 7.693 0.332 RESID 83 (T): N 113.661 113.661 115.783 -2.122 RESID 83 (T): HA 5.183 5.183 5.448 -0.265 RESID 83 (T): C 174.030 174.030 173.992 0.038 RESID 83 (T): CA 62.228 62.228 61.054 1.174 RESID 83 (T): CB 71.495 71.495 71.055 0.440 RESID 83 (T): H 8.430 8.430 8.314 0.116 RESID 84 (I): N 127.249 127.249 125.812 1.437 RESID 84 (I): HA 4.548 4.548 4.481 0.067 RESID 84 (I): C 173.653 173.653 174.314 -0.661 RESID 84 (I): CA 60.477 60.477 60.184 0.292 RESID 84 (I): CB 40.992 40.992 39.998 0.994 RESID 84 (I): H 9.469 9.469 9.242 0.227 RESID 85 (D): N 126.432 126.432 128.354 -1.922 RESID 85 (D): HA 5.306 5.306 5.159 0.147 RESID 85 (D): C 174.862 174.862 175.405 -0.543 RESID 85 (D): CA 54.132 54.132 53.727 0.405 RESID 85 (D): CB 44.907 44.907 41.952 2.955 RESID 85 (D): H 9.018 9.018 9.000 0.018 RESID 86 (V): N 118.699 118.699 122.695 -3.996 RESID 86 (V): HA 4.692 4.692 4.732 -0.040 RESID 86 (V): C 174.851 174.851 174.265 0.586 RESID 86 (V): CA 60.109 60.109 60.952 -0.843 RESID 86 (V): CB 34.234 34.234 33.701 0.533 RESID 86 (V): H 7.797 7.797 7.964 -0.167 RESID 87 (F): N 124.649 124.649 125.035 -0.386 RESID 87 (F): HA 4.696 4.696 4.914 -0.218 RESID 87 (F): C 174.190 174.190 174.252 -0.062 RESID 87 (F): CA 56.195 56.195 56.588 -0.393 RESID 87 (F): CB 42.049 42.049 42.856 -0.807 RESID 87 (F): H 8.671 8.671 8.757 -0.086 RESID 88 (Q): N 121.567 121.567 120.428 1.139 RESID 88 (Q): HA 4.624 4.624 4.747 -0.123 RESID 88 (Q): C 175.350 175.350 175.773 -0.423 RESID 88 (Q): CA 55.415 55.415 55.269 0.146 RESID 88 (Q): CB 29.947 29.947 29.743 0.204 RESID 88 (Q): H 8.655 8.655 8.771 -0.116 RESID 89 (Q): N 123.164 123.164 124.787 -1.623 RESID 89 (Q): HA 4.313 4.313 4.630 -0.317 RESID 89 (Q): C 175.364 175.364 174.834 0.530 RESID 89 (Q): CA 55.713 55.713 54.425 1.288 RESID 89 (Q): CB 29.759 29.759 28.666 1.093 RESID 89 (Q): H 8.347 8.347 8.874 -0.527 RESID 90 (Q): N 123.131 123.131 123.643 -0.512 RESID 90 (Q): HA 4.255 4.255 4.353 -0.098 RESID 90 (Q): C 176.156 176.156 175.568 0.588 RESID 90 (Q): CA 56.220 56.220 55.886 0.334 RESID 90 (Q): CB 29.587 29.587 27.926 1.661 RESID 90 (Q): H 8.705 8.705 8.559 0.146 RESID 91 (T): N 115.767 115.767 120.641 -4.874 RESID 91 (T): HA 4.355 4.355 4.506 -0.151 RESID 91 (T): C 174.980 174.980 174.192 0.788 RESID 91 (T): CA 62.013 62.013 62.388 -0.375 RESID 91 (T): CB 69.846 69.846 68.448 1.399 RESID 91 (T): H 8.359 8.359 8.177 0.182 RESID 92 (G): N 111.903 111.903 112.957 -1.054 RESID 92 (G): C 173.616 173.616 173.278 0.338 RESID 92 (G): CA 45.293 45.293 44.910 0.383 RESID 92 (G): H 8.527 8.527 8.267 0.260 N HA C CA CB H RESID 3 (D): 0.510 0.080 -1.797 -1.658 0.449 -0.385 RESID 4 (E): 2.144 0.052 -0.934 -1.412 0.547 0.203 RESID 5 (K): 3.951 -0.280 0.450 0.648 -0.919 0.474 RESID 6 (P): ----- -0.276 0.414 0.793 -0.701 ----- RESID 7 (K): 0.230 -0.272 1.019 1.112 0.530 0.243 RESID 8 (E): 0.606 -0.043 -0.643 0.258 -0.166 0.555 RESID 9 (G): -4.954 ----- -0.908 -1.017 ----- -0.289 RESID 10 (V): -2.855 -0.086 1.534 -0.203 1.253 0.156 RESID 11 (K): -0.140 -0.179 1.106 1.003 -1.420 0.763 RESID 12 (T): 1.817 -0.129 -0.474 -0.674 2.280 -0.126 RESID 13 (E): -3.673 0.146 -0.431 -0.862 0.921 0.192 RESID 14 (N): 1.607 0.377 1.123 -0.662 0.626 0.075 RESID 15 (N): 1.864 -0.271 0.632 0.615 -2.547 0.561 RESID 16 (D): -7.092 -0.168 0.759 0.528 1.049 -0.391 RESID 17 (H): -1.759 -0.327 1.430 2.544 -0.196 0.304 RESID 18 (I): 0.785 0.041 -1.734 0.757 0.649 0.185 RESID 19 (N): 2.605 0.015 0.084 0.103 -0.039 0.503 RESID 20 (L): -0.417 0.245 -0.135 -0.414 3.457 -0.191 RESID 21 (K): -4.500 -0.222 0.223 0.148 -1.131 -0.618 RESID 22 (V): -4.170 0.545 1.703 -0.079 -0.791 -0.167 RESID 23 (A): 2.779 0.127 0.648 0.552 -0.764 0.312 RESID 24 (G): -0.979 ----- 0.820 0.204 ----- -0.467 RESID 25 (Q): -2.276 0.190 -0.950 0.423 0.637 0.610 RESID 26 (D): -1.438 -0.032 -0.379 -0.719 -0.821 0.278 RESID 27 (G): 1.969 ----- -0.208 0.227 ----- -0.066 RESID 28 (S): -2.013 -0.110 1.089 -1.330 -0.059 0.283 RESID 29 (V): -3.531 -0.541 1.075 1.297 -0.458 0.389 RESID 30 (V): -0.131 -0.092 0.787 0.283 -2.119 -0.570 RESID 31 (Q): 3.840 0.651 0.634 0.671 0.087 0.436 RESID 32 (F): -2.833 -0.157 -0.673 0.725 1.840 0.151 RESID 33 (K): 0.581 0.221 0.570 -0.231 -0.085 -0.066 RESID 34 (I): 3.673 0.127 -0.933 0.946 0.180 0.162 RESID 35 (K): 4.011 -0.045 0.336 0.433 -0.950 -0.176 RESID 36 (R): -7.152 -0.471 -0.778 1.172 -0.492 -0.803 RESID 37 (H): -2.170 0.097 -0.085 -0.595 -0.784 -0.425 RESID 38 (T): 2.265 -0.002 -3.162 -0.735 1.098 -0.317 RESID 39 (P): ----- -0.112 0.886 0.018 -0.026 ----- RESID 40 (L): 0.627 -0.207 -1.213 0.680 0.705 0.691 RESID 41 (S): -0.060 0.022 -0.411 1.002 ----- 0.449 RESID 42 (K): -2.300 -0.063 0.036 1.393 0.552 0.205 RESID 43 (L): 5.008 -0.332 -1.259 0.898 1.521 -0.272 RESID 44 (M): -0.954 -0.241 -0.772 0.204 1.003 -0.094 RESID 45 (K): 1.056 -0.110 -0.306 1.252 0.969 0.141 RESID 46 (A): -1.229 0.142 1.329 -0.054 0.364 -0.152 RESID 47 (Y): 0.744 -0.342 -0.803 0.898 -0.397 0.478 RESID 48 (C): -0.230 -0.163 0.037 1.282 -1.577 0.288 RESID 49 (E): -1.372 0.034 0.849 -0.119 0.095 -0.153 RESID 50 (R): 3.461 -0.219 -0.144 0.789 -0.299 0.192 RESID 51 (Q): -4.671 -0.068 -0.455 -0.137 1.817 -0.201 RESID 52 (G): 1.653 ----- 0.903 1.263 ----- -0.251 RESID 53 (L): -1.019 -0.020 -0.282 -0.289 0.713 0.135 RESID 54 (S): -3.601 -0.016 0.783 -0.790 0.283 0.025 RESID 55 (M): 1.849 0.041 0.760 0.216 0.526 -0.031 RESID 56 (R): -1.098 0.018 -0.669 -0.115 0.322 -0.129 RESID 57 (Q): -1.203 0.139 -0.981 -1.782 1.157 0.237 RESID 58 (I): 1.279 -0.247 -1.111 0.318 0.368 -0.353 RESID 59 (R): 1.449 -0.225 -0.567 -0.763 -1.198 -0.000 RESID 60 (F): -3.034 0.533 0.797 -1.287 1.159 0.012 RESID 61 (R): -3.031 0.171 0.039 -0.289 1.116 0.327 RESID 62 (F): -4.753 0.380 0.942 -2.003 -1.399 -0.197 RESID 63 (D): 4.936 -0.010 -0.598 -0.164 -0.885 0.472 RESID 64 (G): -1.050 ----- -0.277 -0.080 ----- 0.017 RESID 65 (Q): 1.231 0.025 -0.117 0.207 0.615 0.152 RESID 66 (P): ----- 0.061 -0.181 0.058 0.315 ----- RESID 67 (I): 0.633 -0.455 0.050 1.129 -0.343 -0.840 RESID 68 (N): 6.245 0.016 0.611 0.156 -0.380 0.002 RESID 69 (E): 1.914 -0.287 -1.403 1.057 1.182 0.233 RESID 70 (T): -11.318 -0.151 2.487 0.884 0.777 -0.573 RESID 71 (D): 0.771 -0.032 -0.903 2.692 0.908 -0.048 RESID 72 (T): -6.462 0.722 -1.594 -3.088 0.330 -0.462 RESID 73 (P): ----- 0.147 1.080 0.419 0.791 ----- RESID 74 (A): -3.166 -0.058 1.775 0.229 0.178 0.560 RESID 75 (Q): 1.853 -0.129 -0.223 0.241 -0.285 0.330 RESID 76 (L): 4.134 -0.187 -1.118 -0.019 0.103 -0.073 RESID 77 (E): -0.959 -0.119 0.543 0.385 -0.728 0.205 RESID 78 (M): -3.571 -0.164 -0.168 0.254 1.252 -0.501 RESID 79 (E): -0.912 0.000 -1.466 -0.992 2.018 0.805 RESID 80 (D): -0.741 -0.085 0.892 2.355 0.553 0.129 RESID 81 (E): 0.518 -0.129 0.241 0.334 -2.619 0.623 RESID 82 (D): 1.873 0.064 -0.517 1.196 -1.279 0.332 RESID 83 (T): -2.122 -0.265 0.038 1.174 0.440 0.116 RESID 84 (I): 1.437 0.067 -0.661 0.292 0.994 0.227 RESID 85 (D): -1.922 0.147 -0.543 0.405 2.955 0.018 RESID 86 (V): -3.996 -0.040 0.586 -0.843 0.533 -0.167 RESID 87 (F): -0.386 -0.218 -0.062 -0.393 -0.807 -0.086 RESID 88 (Q): 1.139 -0.123 -0.423 0.146 0.204 -0.116 RESID 89 (Q): -1.623 -0.317 0.530 1.288 1.093 -0.527 RESID 90 (Q): -0.512 -0.098 0.588 0.334 1.661 0.146 RESID 91 (T): -4.874 -0.151 0.788 -0.375 1.399 0.182 RESID 92 (G): -1.054 ----- 0.338 0.383 ----- 0.260 DATA CS_STAT_INFO N RMS: 3.049 ppm Count: 87 Average Difference: 0.538 +/- 3.019 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 97 Average Difference: 0.014 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.927 ppm Count: 91 Average Difference: -0.017 +/- 0.932 ppm DATA CS_STAT_INFO CA RMS: 0.948 ppm Count: 91 Average Difference: -0.188 +/- 0.935 ppm DATA CS_STAT_INFO CB RMS: 1.112 ppm Count: 84 Average Difference: -0.229 +/- 1.095 ppm DATA CS_STAT_INFO HN RMS: 0.356 ppm Count: 87 Average Difference: -0.050 +/- 0.354 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.357 124.357 125.993 -1.636 RESID 2 (A): HA 4.216 4.216 4.222 -0.006 RESID 2 (A): C 177.451 177.451 177.892 -0.441 RESID 2 (A): CA 52.851 52.851 53.936 -1.085 RESID 2 (A): CB 19.301 19.301 18.391 0.910 RESID 2 (A): H 8.017 8.017 8.445 -0.428 RESID 3 (D): N 119.185 119.185 118.025 1.160 RESID 3 (D): HA 4.542 4.542 4.625 -0.083 RESID 3 (D): C 176.037 176.037 176.412 -0.375 RESID 3 (D): CA 54.302 54.302 54.698 -0.396 RESID 3 (D): CB 41.156 41.156 41.108 0.049 RESID 3 (D): H 8.240 8.240 8.596 -0.356 RESID 4 (E): N 121.096 121.096 119.558 1.538 RESID 4 (E): HA 4.231 4.231 4.257 -0.026 RESID 4 (E): C 176.194 176.194 176.555 -0.361 RESID 4 (E): CA 56.263 56.263 57.631 -1.368 RESID 4 (E): CB 30.430 30.430 30.506 -0.076 RESID 4 (E): H 8.208 8.208 8.074 0.134 RESID 5 (K): N 123.984 123.984 118.492 5.492 RESID 5 (K): HA 4.385 4.385 4.807 -0.422 RESID 5 (K): C 174.358 174.358 173.971 0.387 RESID 5 (K): CA 54.128 54.128 53.874 0.254 RESID 5 (K): CB 32.221 32.221 33.181 -0.960 RESID 5 (K): H 8.327 8.327 7.632 0.695 RESID 6 (P): HA 4.381 4.381 4.632 -0.251 RESID 6 (P): C 176.951 176.951 177.744 -0.793 RESID 6 (P): CA 63.660 63.660 62.361 1.299 RESID 6 (P): CB 32.022 32.022 32.505 -0.483 RESID 7 (K): N 122.482 122.482 121.517 0.965 RESID 7 (K): HA 4.222 4.222 4.368 -0.146 RESID 7 (K): C 176.743 176.743 175.996 0.747 RESID 7 (K): CA 56.395 56.395 55.408 0.987 RESID 7 (K): CB 32.923 32.923 31.484 1.439 RESID 7 (K): H 8.534 8.534 8.382 0.152 RESID 8 (E): N 122.135 122.135 121.854 0.281 RESID 8 (E): HA 4.228 4.228 4.285 -0.057 RESID 8 (E): C 176.850 176.850 176.742 0.108 RESID 8 (E): CA 56.473 56.473 57.017 -0.544 RESID 8 (E): CB 30.307 30.307 30.239 0.068 RESID 8 (E): H 8.496 8.496 7.929 0.567 RESID 9 (G): N 110.369 110.369 110.885 -0.516 RESID 9 (G): C 173.903 173.903 173.007 0.896 RESID 9 (G): CA 45.244 45.244 44.248 0.996 RESID 9 (G): H 8.479 8.479 8.243 0.236 RESID 10 (V): N 119.650 119.650 121.744 -2.094 RESID 10 (V): HA 4.066 4.066 4.059 0.007 RESID 10 (V): C 176.228 176.228 175.902 0.326 RESID 10 (V): CA 62.286 62.286 63.131 -0.845 RESID 10 (V): CB 32.727 32.727 31.982 0.745 RESID 10 (V): H 7.990 7.990 8.237 -0.247 RESID 11 (K): N 126.003 126.003 128.594 -2.591 RESID 11 (K): HA 4.389 4.389 4.604 -0.215 RESID 11 (K): C 176.694 176.694 175.413 1.281 RESID 11 (K): CA 56.141 56.141 55.459 0.682 RESID 11 (K): CB 32.958 32.958 33.987 -1.029 RESID 11 (K): H 8.543 8.543 8.434 0.109 RESID 12 (T): N 116.466 116.466 115.511 0.955 RESID 12 (T): HA 4.262 4.262 4.340 -0.078 RESID 12 (T): C 174.495 174.495 175.219 -0.724 RESID 12 (T): CA 61.914 61.914 62.173 -0.259 RESID 12 (T): CB 69.737 69.737 69.655 0.082 RESID 12 (T): H 8.269 8.269 8.414 -0.144 RESID 13 (E): N 123.263 123.263 125.693 -2.430 RESID 13 (E): HA 4.260 4.260 4.421 -0.161 RESID 13 (E): C 175.984 175.984 175.558 0.426 RESID 13 (E): CA 56.475 56.475 55.880 0.595 RESID 13 (E): CB 30.476 30.476 30.485 -0.009 RESID 13 (E): H 8.520 8.520 8.758 -0.238 RESID 14 (N): N 120.049 120.049 123.803 -3.754 RESID 14 (N): HA 4.922 4.922 4.753 0.169 RESID 14 (N): C 174.762 174.762 174.615 0.147 RESID 14 (N): CA 52.976 52.976 52.966 0.010 RESID 14 (N): CB 38.747 38.747 38.673 0.074 RESID 14 (N): H 8.544 8.544 8.637 -0.093 RESID 15 (N): N 120.520 120.520 122.654 -2.134 RESID 15 (N): HA 4.638 4.638 4.867 -0.229 RESID 15 (N): C 174.866 174.866 174.246 0.620 RESID 15 (N): CA 53.310 53.310 53.065 0.245 RESID 15 (N): CB 39.038 39.038 40.990 -1.952 RESID 15 (N): H 8.640 8.640 8.028 0.612 RESID 16 (D): N 119.777 119.777 123.413 -3.636 RESID 16 (D): HA 4.560 4.560 4.600 -0.040 RESID 16 (D): C 175.853 175.853 175.275 0.578 RESID 16 (D): CA 54.473 54.473 54.091 0.382 RESID 16 (D): CB 40.958 40.958 42.153 -1.194 RESID 16 (D): H 8.351 8.351 8.499 -0.148 RESID 17 (H): N 117.026 117.026 117.205 -0.179 RESID 17 (H): HA 4.814 4.814 4.466 0.348 RESID 17 (H): C 174.959 174.959 173.031 1.928 RESID 17 (H): CA 57.197 57.197 56.880 0.317 RESID 17 (H): CB 32.020 32.020 28.933 3.087 RESID 17 (H): H 8.181 8.181 8.063 0.118 RESID 18 (I): N 117.742 117.742 116.768 0.974 RESID 18 (I): HA 4.597 4.597 4.387 0.210 RESID 18 (I): C 172.756 172.756 173.937 -1.181 RESID 18 (I): CA 59.776 59.776 59.069 0.707 RESID 18 (I): CB 42.222 42.222 41.985 0.237 RESID 18 (I): H 9.123 9.123 8.746 0.377 RESID 19 (N): N 122.452 122.452 120.501 1.951 RESID 19 (N): HA 5.438 5.438 5.319 0.119 RESID 19 (N): C 174.654 174.654 174.608 0.046 RESID 19 (N): CA 52.270 52.270 52.613 -0.343 RESID 19 (N): CB 40.286 40.286 39.455 0.831 RESID 19 (N): H 8.999 8.999 8.443 0.556 RESID 20 (L): N 123.320 123.320 124.197 -0.877 RESID 20 (L): HA 5.076 5.076 4.962 0.114 RESID 20 (L): C 175.761 175.761 175.606 0.155 RESID 20 (L): CA 52.915 52.915 53.778 -0.863 RESID 20 (L): CB 46.773 46.773 44.709 2.064 RESID 20 (L): H 9.035 9.035 9.323 -0.288 RESID 21 (K): N 120.598 120.598 124.829 -4.231 RESID 21 (K): HA 4.879 4.879 5.138 -0.259 RESID 21 (K): C 175.198 175.198 174.938 0.260 RESID 21 (K): CA 55.039 55.039 54.986 0.053 RESID 21 (K): CB 34.531 34.531 35.981 -1.450 RESID 21 (K): H 8.638 8.638 9.176 -0.538 RESID 22 (V): N 121.555 121.555 124.718 -3.163 RESID 22 (V): HA 4.888 4.888 4.437 0.451 RESID 22 (V): C 175.437 175.437 173.879 1.558 RESID 22 (V): CA 61.217 61.217 61.331 -0.115 RESID 22 (V): CB 32.552 32.552 33.470 -0.918 RESID 22 (V): H 9.184 9.184 9.314 -0.130 RESID 23 (A): N 133.027 133.027 129.757 3.270 RESID 23 (A): HA 5.249 5.249 5.221 0.028 RESID 23 (A): C 176.917 176.917 175.767 1.150 RESID 23 (A): CA 50.781 50.781 50.099 0.682 RESID 23 (A): CB 21.085 21.085 22.492 -1.407 RESID 23 (A): H 9.295 9.295 9.036 0.259 RESID 24 (G): N 109.945 109.945 109.823 0.122 RESID 24 (G): C 175.915 175.915 175.123 0.792 RESID 24 (G): CA 43.805 43.805 43.543 0.262 RESID 24 (G): H 8.617 8.617 8.972 -0.355 RESID 25 (Q): N 120.801 120.801 123.336 -2.535 RESID 25 (Q): HA 4.149 4.149 4.005 0.144 RESID 25 (Q): C 175.932 175.932 176.891 -0.959 RESID 25 (Q): CA 57.766 57.766 57.719 0.047 RESID 25 (Q): CB 28.730 28.730 28.302 0.428 RESID 25 (Q): H 9.023 9.023 8.204 0.819 RESID 26 (D): N 116.965 116.965 117.891 -0.926 RESID 26 (D): HA 4.492 4.492 4.528 -0.036 RESID 26 (D): C 176.827 176.827 177.253 -0.426 RESID 26 (D): CA 53.178 53.178 53.807 -0.629 RESID 26 (D): CB 40.072 40.072 40.860 -0.788 RESID 26 (D): H 8.293 8.293 8.098 0.195 RESID 27 (G): N 108.378 108.378 107.697 0.681 RESID 27 (G): C 174.270 174.270 174.444 -0.174 RESID 27 (G): CA 45.234 45.234 45.115 0.119 RESID 27 (G): H 7.894 7.894 8.005 -0.111 RESID 28 (S): N 116.942 116.942 118.165 -1.223 RESID 28 (S): HA 4.325 4.325 4.585 -0.260 RESID 28 (S): C 174.488 174.488 173.487 1.001 RESID 28 (S): CA 58.470 58.470 59.216 -0.746 RESID 28 (S): CB 63.794 63.794 62.927 0.867 RESID 28 (S): H 8.016 8.016 7.937 0.079 RESID 29 (V): N 122.579 122.579 125.582 -3.003 RESID 29 (V): HA 4.949 4.949 5.457 -0.508 RESID 29 (V): C 175.460 175.460 174.093 1.367 RESID 29 (V): CA 61.963 61.963 60.193 1.770 RESID 29 (V): CB 35.098 35.098 35.194 -0.096 RESID 29 (V): H 8.596 8.596 8.226 0.370 RESID 30 (V): N 127.346 127.346 126.237 1.109 RESID 30 (V): HA 4.338 4.338 4.442 -0.104 RESID 30 (V): C 174.278 174.278 173.448 0.830 RESID 30 (V): CA 60.940 60.940 60.471 0.469 RESID 30 (V): CB 34.937 34.937 37.108 -2.171 RESID 30 (V): H 8.616 8.616 9.339 -0.723 RESID 31 (Q): N 125.275 125.275 121.731 3.544 RESID 31 (Q): HA 5.187 5.187 4.564 0.623 RESID 31 (Q): C 174.809 174.809 173.817 0.992 RESID 31 (Q): CA 55.144 55.144 54.412 0.732 RESID 31 (Q): CB 31.136 31.136 31.240 -0.104 RESID 31 (Q): H 8.509 8.509 8.147 0.362 RESID 32 (F): N 121.076 121.076 123.416 -2.340 RESID 32 (F): HA 4.691 4.691 4.936 -0.245 RESID 32 (F): C 173.581 173.581 174.349 -0.768 RESID 32 (F): CA 57.443 57.443 56.205 1.238 RESID 32 (F): CB 44.791 44.791 43.203 1.588 RESID 32 (F): H 9.092 9.092 8.690 0.402 RESID 33 (K): N 122.799 122.799 122.312 0.487 RESID 33 (K): HA 5.322 5.322 5.212 0.110 RESID 33 (K): C 176.085 176.085 175.620 0.465 RESID 33 (K): CA 55.498 55.498 55.786 -0.288 RESID 33 (K): CB 33.944 33.944 34.118 -0.174 RESID 33 (K): H 8.492 8.492 8.532 -0.040 RESID 34 (I): N 122.657 122.657 119.024 3.633 RESID 34 (I): HA 4.828 4.828 4.715 0.113 RESID 34 (I): C 173.499 173.499 174.443 -0.944 RESID 34 (I): CA 59.376 59.376 58.493 0.883 RESID 34 (I): CB 42.330 42.330 42.295 0.035 RESID 34 (I): H 8.992 8.992 8.905 0.087 RESID 35 (K): N 124.059 124.059 121.210 2.849 RESID 35 (K): HA 4.445 4.445 4.447 -0.002 RESID 35 (K): C 178.483 178.483 178.247 0.236 RESID 35 (K): CA 56.904 56.904 56.590 0.314 RESID 35 (K): CB 32.287 32.287 34.082 -1.795 RESID 35 (K): H 8.300 8.300 8.460 -0.160 RESID 36 (R): N 117.933 117.933 122.790 -4.857 RESID 36 (R): HA 3.578 3.578 4.030 -0.452 RESID 36 (R): C 175.738 175.738 176.563 -0.825 RESID 36 (R): CA 59.837 59.837 58.711 1.126 RESID 36 (R): CB 29.821 29.821 29.524 0.297 RESID 36 (R): H 8.100 8.100 8.802 -0.702 RESID 37 (H): N 111.539 111.539 112.951 -1.412 RESID 37 (H): HA 4.770 4.770 4.713 0.057 RESID 37 (H): C 174.708 174.708 175.230 -0.522 RESID 37 (H): CA 55.295 55.295 54.528 0.767 RESID 37 (H): CB 29.599 29.599 30.014 -0.415 RESID 37 (H): H 7.851 7.851 8.108 -0.257 RESID 38 (T): N 121.519 121.519 119.249 2.270 RESID 38 (T): HA 4.535 4.535 4.538 -0.003 RESID 38 (T): C 169.861 169.861 172.968 -3.107 RESID 38 (T): CA 60.631 60.631 60.542 0.089 RESID 38 (T): CB 70.619 70.619 69.379 1.240 RESID 38 (T): H 7.418 7.418 7.627 -0.209 RESID 39 (P): HA 4.233 4.233 4.529 -0.296 RESID 39 (P): C 178.342 178.342 177.751 0.591 RESID 39 (P): CA 62.694 62.694 62.654 0.040 RESID 39 (P): CB 32.187 32.187 32.555 -0.368 RESID 40 (L): N 122.652 122.652 122.191 0.461 RESID 40 (L): HA 3.763 3.763 3.950 -0.187 RESID 40 (L): C 177.273 177.273 178.620 -1.347 RESID 40 (L): CA 57.410 57.410 56.737 0.673 RESID 40 (L): CB 41.635 41.635 40.682 0.953 RESID 40 (L): H 9.039 9.039 8.444 0.595 RESID 41 (S): N 115.534 115.534 115.479 0.055 RESID 41 (S): HA 3.911 3.911 3.810 0.101 RESID 41 (S): C 175.944 175.944 176.110 -0.166 RESID 41 (S): CA 62.095 62.095 62.184 -0.089 RESID 41 (S): H 8.352 8.352 7.942 0.410 RESID 42 (K): N 119.411 119.411 120.226 -0.815 RESID 42 (K): HA 3.944 3.944 3.974 -0.030 RESID 42 (K): C 179.055 179.055 178.981 0.074 RESID 42 (K): CA 59.789 59.789 59.337 0.452 RESID 42 (K): CB 32.204 32.204 32.170 0.034 RESID 42 (K): H 7.710 7.710 7.544 0.166 RESID 43 (L): N 122.133 122.133 116.752 5.381 RESID 43 (L): HA 3.560 3.560 3.927 -0.367 RESID 43 (L): C 177.280 177.280 178.593 -1.313 RESID 43 (L): CA 58.004 58.004 57.041 0.963 RESID 43 (L): CB 42.088 42.088 40.605 1.483 RESID 43 (L): H 6.991 6.991 7.262 -0.271 RESID 44 (M): N 119.066 119.066 120.598 -1.532 RESID 44 (M): HA 3.243 3.243 3.455 -0.212 RESID 44 (M): C 177.827 177.827 177.950 -0.123 RESID 44 (M): CA 59.623 59.623 59.592 0.031 RESID 44 (M): CB 32.771 32.771 32.080 0.691 RESID 44 (M): H 8.264 8.264 8.470 -0.206 RESID 45 (K): N 118.638 118.638 118.336 0.302 RESID 45 (K): HA 3.972 3.972 4.214 -0.242 RESID 45 (K): C 178.769 178.769 179.078 -0.309 RESID 45 (K): CA 59.871 59.871 58.601 1.270 RESID 45 (K): CB 32.637 32.637 31.809 0.828 RESID 45 (K): H 8.276 8.276 8.265 0.011 RESID 46 (A): N 121.840 121.840 122.839 -0.999 RESID 46 (A): HA 4.233 4.233 4.133 0.100 RESID 46 (A): C 180.750 180.750 179.637 1.113 RESID 46 (A): CA 55.038 55.038 55.093 -0.055 RESID 46 (A): CB 18.475 18.475 18.049 0.426 RESID 46 (A): H 7.542 7.542 7.679 -0.137 RESID 47 (Y): N 120.288 120.288 119.555 0.733 RESID 47 (Y): HA 4.069 4.069 4.431 -0.362 RESID 47 (Y): C 176.899 176.899 177.600 -0.701 RESID 47 (Y): CA 62.994 62.994 62.137 0.857 RESID 47 (Y): CB 38.197 38.197 38.649 -0.452 RESID 47 (Y): H 8.847 8.847 8.433 0.414 RESID 48 (C): N 117.129 117.129 117.047 0.082 RESID 48 (C): HA 3.754 3.754 3.898 -0.144 RESID 48 (C): C 177.235 177.235 177.097 0.138 RESID 48 (C): CA 65.706 65.706 64.118 1.588 RESID 48 (C): CB 26.125 26.125 27.554 -1.429 RESID 48 (C): H 8.366 8.366 7.957 0.409 RESID 49 (E): N 118.750 118.750 119.320 -0.570 RESID 49 (E): HA 4.050 4.050 4.057 -0.007 RESID 49 (E): C 179.244 179.244 178.687 0.557 RESID 49 (E): CA 59.146 59.146 59.142 0.004 RESID 49 (E): CB 29.547 29.547 29.327 0.220 RESID 49 (E): H 8.287 8.287 8.165 0.122 RESID 50 (R): N 119.692 119.692 116.002 3.690 RESID 50 (R): HA 4.045 4.045 4.292 -0.247 RESID 50 (R): C 178.053 178.053 178.194 -0.141 RESID 50 (R): CA 58.720 58.720 57.785 0.935 RESID 50 (R): CB 30.096 30.096 30.382 -0.286 RESID 50 (R): H 8.022 8.022 7.763 0.259 RESID 51 (Q): N 112.560 112.560 117.033 -4.473 RESID 51 (Q): HA 4.251 4.251 4.305 -0.054 RESID 51 (Q): C 176.189 176.189 176.844 -0.655 RESID 51 (Q): CA 54.707 54.707 55.133 -0.425 RESID 51 (Q): CB 30.485 30.485 28.541 1.944 RESID 51 (Q): H 7.757 7.757 7.956 -0.199 RESID 52 (G): N 109.931 109.931 107.318 2.613 RESID 52 (G): C 174.534 174.534 174.154 0.380 RESID 52 (G): CA 46.763 46.763 45.416 1.347 RESID 52 (G): H 7.717 7.717 8.050 -0.333 RESID 53 (L): N 119.090 119.090 120.586 -1.496 RESID 53 (L): HA 4.665 4.665 4.475 0.190 RESID 53 (L): C 175.849 175.849 176.406 -0.557 RESID 53 (L): CA 52.898 52.898 54.554 -1.656 RESID 53 (L): CB 45.944 45.944 43.128 2.816 RESID 53 (L): H 8.072 8.072 7.389 0.683 RESID 54 (S): N 114.717 114.717 116.504 -1.787 RESID 54 (S): HA 4.729 4.729 4.677 0.052 RESID 54 (S): C 175.812 175.812 175.498 0.314 RESID 54 (S): CA 56.303 56.303 56.891 -0.588 RESID 54 (S): CB 64.421 64.421 64.952 -0.531 RESID 54 (S): H 8.528 8.528 8.355 0.173 RESID 55 (M): N 126.367 126.367 124.207 2.160 RESID 55 (M): HA 4.308 4.308 4.200 0.108 RESID 55 (M): C 177.479 177.479 177.601 -0.122 RESID 55 (M): CA 57.852 57.852 58.596 -0.744 RESID 55 (M): CB 32.631 32.631 32.085 0.546 RESID 55 (M): H 9.001 9.001 8.978 0.023 RESID 56 (R): N 114.267 114.267 115.368 -1.101 RESID 56 (R): HA 4.269 4.269 4.257 0.012 RESID 56 (R): C 177.454 177.454 178.047 -0.593 RESID 56 (R): CA 57.480 57.480 57.712 -0.232 RESID 56 (R): CB 30.111 30.111 29.645 0.466 RESID 56 (R): H 8.044 8.044 8.362 -0.318 RESID 57 (Q): N 115.692 115.692 117.378 -1.686 RESID 57 (Q): HA 4.440 4.440 4.316 0.124 RESID 57 (Q): C 175.187 175.187 175.999 -0.812 RESID 57 (Q): CA 55.887 55.887 57.511 -1.625 RESID 57 (Q): CB 31.048 31.048 29.908 1.140 RESID 57 (Q): H 7.825 7.825 7.712 0.113 RESID 58 (I): N 115.269 115.269 113.683 1.586 RESID 58 (I): HA 4.967 4.967 5.243 -0.276 RESID 58 (I): C 174.254 174.254 174.544 -0.290 RESID 58 (I): CA 58.963 58.963 58.853 0.110 RESID 58 (I): CB 41.220 41.220 41.329 -0.109 RESID 58 (I): H 7.330 7.330 7.865 -0.535 RESID 59 (R): N 121.193 121.193 118.497 2.696 RESID 59 (R): HA 4.615 4.615 4.889 -0.274 RESID 59 (R): C 173.710 173.710 174.482 -0.772 RESID 59 (R): CA 53.767 53.767 54.658 -0.891 RESID 59 (R): CB 33.272 33.272 34.319 -1.047 RESID 59 (R): H 8.481 8.481 8.629 -0.148 RESID 60 (F): N 120.143 120.143 123.310 -3.167 RESID 60 (F): HA 5.312 5.312 5.080 0.232 RESID 60 (F): C 176.008 176.008 175.374 0.634 RESID 60 (F): CA 56.197 56.197 57.380 -1.183 RESID 60 (F): CB 41.686 41.686 40.901 0.784 RESID 60 (F): H 9.077 9.077 9.365 -0.288 RESID 61 (R): N 121.905 121.905 124.234 -2.329 RESID 61 (R): HA 5.215 5.215 5.071 0.144 RESID 61 (R): C 173.746 173.746 173.648 0.098 RESID 61 (R): CA 54.878 54.878 55.384 -0.506 RESID 61 (R): CB 35.959 35.959 34.786 1.173 RESID 61 (R): H 9.557 9.557 9.309 0.248 RESID 62 (F): N 120.262 120.262 125.995 -5.733 RESID 62 (F): HA 5.322 5.322 4.922 0.400 RESID 62 (F): C 175.229 175.229 174.146 1.083 RESID 62 (F): CA 55.932 55.932 57.854 -1.922 RESID 62 (F): CB 41.890 41.890 43.148 -1.258 RESID 62 (F): H 8.993 8.993 9.189 -0.196 RESID 63 (D): N 132.180 132.180 125.980 6.200 RESID 63 (D): HA 4.010 4.010 3.925 0.085 RESID 63 (D): C 175.892 175.892 176.195 -0.303 RESID 63 (D): CA 54.508 54.508 54.727 -0.220 RESID 63 (D): CB 39.233 39.233 40.248 -1.015 RESID 63 (D): H 9.496 9.496 8.525 0.971 RESID 64 (G): N 102.559 102.559 103.054 -0.495 RESID 64 (G): C 173.980 173.980 174.271 -0.291 RESID 64 (G): CA 45.237 45.237 45.169 0.068 RESID 64 (G): H 8.722 8.722 8.583 0.139 RESID 65 (Q): N 120.799 120.799 119.221 1.578 RESID 65 (Q): HA 4.904 4.904 4.872 0.032 RESID 65 (Q): C 173.282 173.282 173.318 -0.036 RESID 65 (Q): CA 52.237 52.237 52.009 0.228 RESID 65 (Q): CB 30.021 30.021 29.493 0.528 RESID 65 (Q): H 7.878 7.878 7.745 0.133 RESID 66 (P): HA 4.691 4.691 4.758 -0.067 RESID 66 (P): C 176.295 176.295 176.473 -0.178 RESID 66 (P): CA 63.299 63.299 63.231 0.068 RESID 66 (P): CB 32.410 32.410 32.177 0.233 RESID 67 (I): N 119.571 119.571 119.695 -0.124 RESID 67 (I): HA 4.399 4.399 4.673 -0.274 RESID 67 (I): C 175.006 175.006 174.386 0.620 RESID 67 (I): CA 60.322 60.322 59.442 0.880 RESID 67 (I): CB 40.314 40.314 40.641 -0.327 RESID 67 (I): H 7.914 7.914 8.601 -0.687 RESID 68 (N): N 123.953 123.953 116.531 7.422 RESID 68 (N): HA 4.976 4.976 5.090 -0.114 RESID 68 (N): C 175.971 175.971 175.794 0.177 RESID 68 (N): CA 51.994 51.994 51.602 0.392 RESID 68 (N): CB 41.074 41.074 41.334 -0.259 RESID 68 (N): H 9.208 9.208 8.146 1.062 RESID 69 (E): N 120.143 120.143 117.786 2.357 RESID 69 (E): HA 3.741 3.741 3.889 -0.148 RESID 69 (E): C 175.838 175.838 176.695 -0.857 RESID 69 (E): CA 59.799 59.799 59.183 0.616 RESID 69 (E): CB 30.629 30.629 29.331 1.298 RESID 69 (E): H 9.077 9.077 8.838 0.239 RESID 70 (T): N 102.126 102.126 111.373 -9.247 RESID 70 (T): HA 4.158 4.158 4.306 -0.148 RESID 70 (T): C 175.613 175.613 173.809 1.804 RESID 70 (T): CA 61.574 61.574 60.759 0.815 RESID 70 (T): CB 69.309 69.309 68.712 0.597 RESID 70 (T): H 7.237 7.237 7.678 -0.441 RESID 71 (D): N 123.257 123.257 121.181 2.076 RESID 71 (D): HA 4.723 4.723 4.808 -0.085 RESID 71 (D): C 175.050 175.050 174.924 0.126 RESID 71 (D): CA 55.242 55.242 52.786 2.456 RESID 71 (D): CB 42.034 42.034 43.061 -1.027 RESID 71 (D): H 7.545 7.545 7.916 -0.371 RESID 72 (T): N 108.703 108.703 109.639 -0.936 RESID 72 (T): HA 5.040 5.040 4.790 0.250 RESID 72 (T): C 173.366 173.366 174.408 -1.042 RESID 72 (T): CA 57.480 57.480 58.394 -0.914 RESID 72 (T): CB 69.394 69.394 70.621 -1.227 RESID 72 (T): H 7.416 7.416 8.228 -0.812 RESID 73 (P): HA 4.207 4.207 4.243 -0.036 RESID 73 (P): C 178.772 178.772 177.409 1.363 RESID 73 (P): CA 65.600 65.600 65.135 0.465 RESID 73 (P): CB 32.155 32.155 31.514 0.641 RESID 74 (A): N 116.924 116.924 119.503 -2.579 RESID 74 (A): HA 4.028 4.028 4.276 -0.248 RESID 74 (A): C 181.479 181.479 178.976 2.503 RESID 74 (A): CA 54.630 54.630 53.179 1.450 RESID 74 (A): CB 18.428 18.428 18.551 -0.123 RESID 74 (A): H 8.296 8.296 8.146 0.150 RESID 75 (Q): N 120.198 120.198 119.429 0.769 RESID 75 (Q): HA 3.989 3.989 4.198 -0.209 RESID 75 (Q): C 177.971 177.971 177.819 0.152 RESID 75 (Q): CA 58.460 58.460 57.807 0.653 RESID 75 (Q): CB 28.722 28.722 29.450 -0.728 RESID 75 (Q): H 7.978 7.978 7.924 0.054 RESID 76 (L): N 116.933 116.933 114.074 2.859 RESID 76 (L): HA 4.327 4.327 4.586 -0.259 RESID 76 (L): C 174.709 174.709 176.050 -1.341 RESID 76 (L): CA 54.373 54.373 55.160 -0.787 RESID 76 (L): CB 42.176 42.176 42.524 -0.348 RESID 76 (L): H 7.407 7.407 7.436 -0.029 RESID 77 (E): N 114.084 114.084 116.470 -2.386 RESID 77 (E): HA 3.802 3.802 4.008 -0.206 RESID 77 (E): C 176.036 176.036 175.112 0.924 RESID 77 (E): CA 57.246 57.246 56.965 0.281 RESID 77 (E): CB 26.480 26.480 27.272 -0.792 RESID 77 (E): H 7.692 7.692 7.837 -0.145 RESID 78 (M): N 116.523 116.523 120.010 -3.487 RESID 78 (M): HA 4.210 4.210 4.353 -0.143 RESID 78 (M): C 175.182 175.182 174.697 0.485 RESID 78 (M): CA 56.863 56.863 56.021 0.842 RESID 78 (M): CB 34.776 34.776 34.408 0.368 RESID 78 (M): H 7.794 7.794 8.255 -0.461 RESID 79 (E): N 121.947 121.947 122.727 -0.780 RESID 79 (E): HA 4.491 4.491 4.674 -0.183 RESID 79 (E): C 174.576 174.576 175.914 -1.338 RESID 79 (E): CA 53.549 53.549 53.974 -0.425 RESID 79 (E): CB 33.202 33.202 32.360 0.842 RESID 79 (E): H 9.387 9.387 8.366 1.021 RESID 80 (D): N 118.098 118.098 118.762 -0.664 RESID 80 (D): HA 4.526 4.526 4.510 0.016 RESID 80 (D): C 177.424 177.424 176.640 0.784 RESID 80 (D): CA 56.902 56.902 54.517 2.385 RESID 80 (D): CB 41.911 41.911 41.094 0.816 RESID 80 (D): H 8.471 8.471 8.350 0.121 RESID 81 (E): N 116.425 116.425 115.156 1.269 RESID 81 (E): HA 3.713 3.713 3.791 -0.078 RESID 81 (E): C 175.549 175.549 174.999 0.550 RESID 81 (E): CA 58.291 58.291 58.251 0.040 RESID 81 (E): CB 26.258 26.258 28.585 -2.327 RESID 81 (E): H 9.510 9.510 8.811 0.699 RESID 82 (D): N 120.671 120.671 119.905 0.766 RESID 82 (D): HA 4.866 4.866 4.912 -0.046 RESID 82 (D): C 174.496 174.496 175.076 -0.580 RESID 82 (D): CA 55.881 55.881 54.337 1.544 RESID 82 (D): CB 42.038 42.038 42.886 -0.848 RESID 82 (D): H 8.025 8.025 7.642 0.383 RESID 83 (T): N 113.661 113.661 116.562 -2.901 RESID 83 (T): HA 5.183 5.183 5.441 -0.258 RESID 83 (T): C 174.030 174.030 174.075 -0.045 RESID 83 (T): CA 62.228 62.228 61.397 0.831 RESID 83 (T): CB 71.495 71.495 71.241 0.254 RESID 83 (T): H 8.430 8.430 8.395 0.035 RESID 84 (I): N 127.249 127.249 125.191 2.058 RESID 84 (I): HA 4.548 4.548 4.464 0.084 RESID 84 (I): C 173.653 173.653 174.122 -0.469 RESID 84 (I): CA 60.477 60.477 60.083 0.394 RESID 84 (I): CB 40.992 40.992 40.825 0.167 RESID 84 (I): H 9.469 9.469 9.169 0.300 RESID 85 (D): N 126.432 126.432 127.533 -1.101 RESID 85 (D): HA 5.306 5.306 5.341 -0.035 RESID 85 (D): C 174.862 174.862 175.274 -0.412 RESID 85 (D): CA 54.132 54.132 53.494 0.638 RESID 85 (D): CB 44.907 44.907 42.693 2.214 RESID 85 (D): H 9.018 9.018 8.705 0.313 RESID 86 (V): N 118.699 118.699 121.723 -3.024 RESID 86 (V): HA 4.692 4.692 4.748 -0.056 RESID 86 (V): C 174.851 174.851 174.206 0.645 RESID 86 (V): CA 60.109 60.109 60.712 -0.603 RESID 86 (V): CB 34.234 34.234 33.848 0.386 RESID 86 (V): H 7.797 7.797 8.215 -0.418 RESID 87 (F): N 124.649 124.649 125.321 -0.672 RESID 87 (F): HA 4.696 4.696 4.886 -0.190 RESID 87 (F): C 174.190 174.190 173.833 0.357 RESID 87 (F): CA 56.195 56.195 55.915 0.280 RESID 87 (F): CB 42.049 42.049 43.065 -1.016 RESID 87 (F): H 8.671 8.671 8.845 -0.174 RESID 88 (Q): N 121.567 121.567 118.597 2.970 RESID 88 (Q): HA 4.624 4.624 5.016 -0.392 RESID 88 (Q): C 175.350 175.350 176.275 -0.925 RESID 88 (Q): CA 55.415 55.415 55.190 0.225 RESID 88 (Q): CB 29.947 29.947 29.729 0.218 RESID 88 (Q): H 8.655 8.655 8.738 -0.083 RESID 89 (Q): N 123.164 123.164 124.994 -1.830 RESID 89 (Q): HA 4.313 4.313 4.543 -0.230 RESID 89 (Q): C 175.364 175.364 174.962 0.402 RESID 89 (Q): CA 55.713 55.713 55.730 -0.017 RESID 89 (Q): CB 29.759 29.759 28.317 1.442 RESID 89 (Q): H 8.347 8.347 8.591 -0.244 RESID 90 (Q): N 123.131 123.131 118.931 4.200 RESID 90 (Q): HA 4.255 4.255 4.563 -0.308 RESID 90 (Q): C 176.156 176.156 174.845 1.311 RESID 90 (Q): CA 56.220 56.220 55.599 0.621 RESID 90 (Q): CB 29.587 29.587 30.099 -0.512 RESID 90 (Q): H 8.705 8.705 7.757 0.948 RESID 91 (T): N 115.767 115.767 113.474 2.293 RESID 91 (T): HA 4.355 4.355 4.642 -0.287 RESID 91 (T): C 174.980 174.980 175.263 -0.283 RESID 91 (T): CA 62.013 62.013 60.909 1.104 RESID 91 (T): CB 69.846 69.846 69.418 0.428 RESID 91 (T): H 8.359 8.359 7.871 0.488 RESID 92 (G): N 111.903 111.903 113.769 -1.866 RESID 92 (G): C 173.616 173.616 175.071 -1.455 RESID 92 (G): CA 45.293 45.293 45.204 0.089 RESID 92 (G): H 8.527 8.527 8.636 -0.109 N HA C CA CB H RESID 3 (D): 1.160 -0.083 -0.375 -0.396 0.049 -0.356 RESID 4 (E): 1.538 -0.026 -0.361 -1.368 -0.076 0.134 RESID 5 (K): 5.492 -0.422 0.387 0.254 -0.960 0.695 RESID 6 (P): ----- -0.251 -0.793 1.299 -0.483 ----- RESID 7 (K): 0.965 -0.146 0.747 0.987 1.439 0.152 RESID 8 (E): 0.281 -0.057 0.108 -0.544 0.068 0.567 RESID 9 (G): -0.516 ----- 0.896 0.996 ----- 0.236 RESID 10 (V): -2.094 0.007 0.326 -0.845 0.745 -0.247 RESID 11 (K): -2.591 -0.215 1.281 0.682 -1.029 0.109 RESID 12 (T): 0.955 -0.078 -0.724 -0.259 0.082 -0.144 RESID 13 (E): -2.430 -0.161 0.426 0.595 -0.009 -0.238 RESID 14 (N): -3.754 0.169 0.147 0.010 0.074 -0.093 RESID 15 (N): -2.134 -0.229 0.620 0.245 -1.952 0.612 RESID 16 (D): -3.636 -0.040 0.578 0.382 -1.194 -0.148 RESID 17 (H): -0.179 0.348 1.928 0.317 3.087 0.118 RESID 18 (I): 0.974 0.210 -1.181 0.707 0.237 0.377 RESID 19 (N): 1.951 0.119 0.046 -0.343 0.831 0.556 RESID 20 (L): -0.877 0.114 0.155 -0.863 2.064 -0.288 RESID 21 (K): -4.231 -0.259 0.260 0.053 -1.450 -0.538 RESID 22 (V): -3.163 0.451 1.558 -0.115 -0.918 -0.130 RESID 23 (A): 3.270 0.028 1.150 0.682 -1.407 0.259 RESID 24 (G): 0.122 ----- 0.792 0.262 ----- -0.355 RESID 25 (Q): -2.535 0.144 -0.959 0.047 0.428 0.819 RESID 26 (D): -0.926 -0.036 -0.426 -0.629 -0.788 0.195 RESID 27 (G): 0.681 ----- -0.174 0.119 ----- -0.111 RESID 28 (S): -1.223 -0.260 1.001 -0.746 0.867 0.079 RESID 29 (V): -3.003 -0.508 1.367 1.770 -0.096 0.370 RESID 30 (V): 1.109 -0.104 0.830 0.469 -2.171 -0.723 RESID 31 (Q): 3.544 0.623 0.992 0.732 -0.104 0.362 RESID 32 (F): -2.340 -0.245 -0.768 1.238 1.588 0.402 RESID 33 (K): 0.487 0.110 0.465 -0.288 -0.174 -0.040 RESID 34 (I): 3.633 0.113 -0.944 0.883 0.035 0.087 RESID 35 (K): 2.849 -0.002 0.236 0.314 -1.795 -0.160 RESID 36 (R): -4.857 -0.452 -0.825 1.126 0.297 -0.702 RESID 37 (H): -1.412 0.057 -0.522 0.767 -0.415 -0.257 RESID 38 (T): 2.270 -0.003 -3.107 0.089 1.240 -0.209 RESID 39 (P): ----- -0.296 0.591 0.040 -0.368 ----- RESID 40 (L): 0.461 -0.187 -1.347 0.673 0.953 0.595 RESID 41 (S): 0.055 0.101 -0.166 -0.089 ----- 0.410 RESID 42 (K): -0.815 -0.030 0.074 0.452 0.034 0.166 RESID 43 (L): 5.381 -0.367 -1.313 0.963 1.483 -0.271 RESID 44 (M): -1.532 -0.212 -0.123 0.031 0.691 -0.206 RESID 45 (K): 0.302 -0.242 -0.309 1.270 0.828 0.011 RESID 46 (A): -0.999 0.100 1.113 -0.055 0.426 -0.137 RESID 47 (Y): 0.733 -0.362 -0.701 0.857 -0.452 0.414 RESID 48 (C): 0.082 -0.144 0.138 1.588 -1.429 0.409 RESID 49 (E): -0.570 -0.007 0.557 0.004 0.220 0.122 RESID 50 (R): 3.690 -0.247 -0.141 0.935 -0.286 0.259 RESID 51 (Q): -4.473 -0.054 -0.655 -0.425 1.944 -0.199 RESID 52 (G): 2.613 ----- 0.380 1.347 ----- -0.333 RESID 53 (L): -1.496 0.190 -0.557 -1.656 2.816 0.683 RESID 54 (S): -1.787 0.052 0.314 -0.588 -0.531 0.173 RESID 55 (M): 2.160 0.108 -0.122 -0.744 0.546 0.023 RESID 56 (R): -1.101 0.012 -0.593 -0.232 0.466 -0.318 RESID 57 (Q): -1.686 0.124 -0.812 -1.625 1.140 0.113 RESID 58 (I): 1.586 -0.276 -0.290 0.110 -0.109 -0.535 RESID 59 (R): 2.696 -0.274 -0.772 -0.891 -1.047 -0.148 RESID 60 (F): -3.167 0.232 0.634 -1.183 0.784 -0.288 RESID 61 (R): -2.329 0.144 0.098 -0.506 1.173 0.248 RESID 62 (F): -5.733 0.400 1.083 -1.922 -1.258 -0.196 RESID 63 (D): 6.200 0.085 -0.303 -0.220 -1.015 0.971 RESID 64 (G): -0.495 ----- -0.291 0.068 ----- 0.139 RESID 65 (Q): 1.578 0.032 -0.036 0.228 0.528 0.133 RESID 66 (P): ----- -0.067 -0.178 0.068 0.233 ----- RESID 67 (I): -0.124 -0.274 0.620 0.880 -0.327 -0.687 RESID 68 (N): 7.422 -0.114 0.177 0.392 -0.259 1.062 RESID 69 (E): 2.357 -0.148 -0.857 0.616 1.298 0.239 RESID 70 (T): -9.247 -0.148 1.804 0.815 0.597 -0.441 RESID 71 (D): 2.076 -0.085 0.126 2.456 -1.027 -0.371 RESID 72 (T): -0.936 0.250 -1.042 -0.914 -1.227 -0.812 RESID 73 (P): ----- -0.036 1.363 0.465 0.641 ----- RESID 74 (A): -2.579 -0.248 2.503 1.450 -0.123 0.150 RESID 75 (Q): 0.769 -0.209 0.152 0.653 -0.728 0.054 RESID 76 (L): 2.859 -0.259 -1.341 -0.787 -0.348 -0.029 RESID 77 (E): -2.386 -0.206 0.924 0.281 -0.792 -0.145 RESID 78 (M): -3.487 -0.143 0.485 0.842 0.368 -0.461 RESID 79 (E): -0.780 -0.183 -1.338 -0.425 0.842 1.021 RESID 80 (D): -0.664 0.016 0.784 2.385 0.816 0.121 RESID 81 (E): 1.269 -0.078 0.550 0.040 -2.327 0.699 RESID 82 (D): 0.766 -0.046 -0.580 1.544 -0.848 0.383 RESID 83 (T): -2.901 -0.258 -0.045 0.831 0.254 0.035 RESID 84 (I): 2.058 0.084 -0.469 0.394 0.167 0.300 RESID 85 (D): -1.101 -0.035 -0.412 0.638 2.214 0.313 RESID 86 (V): -3.024 -0.056 0.645 -0.603 0.386 -0.418 RESID 87 (F): -0.672 -0.190 0.357 0.280 -1.016 -0.174 RESID 88 (Q): 2.970 -0.392 -0.925 0.225 0.218 -0.083 RESID 89 (Q): -1.830 -0.230 0.402 -0.017 1.442 -0.244 RESID 90 (Q): 4.200 -0.308 1.311 0.621 -0.512 0.948 RESID 91 (T): 2.293 -0.287 -0.283 1.104 0.428 0.488 RESID 92 (G): -1.866 ----- -1.455 0.089 ----- -0.109 DATA CS_STAT_INFO N RMS: 2.753 ppm Count: 87 Average Difference: 0.155 +/- 2.765 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 97 Average Difference: 0.040 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 0.874 ppm Count: 91 Average Difference: -0.049 +/- 0.877 ppm DATA CS_STAT_INFO CA RMS: 0.857 ppm Count: 91 Average Difference: -0.223 +/- 0.832 ppm DATA CS_STAT_INFO CB RMS: 1.058 ppm Count: 84 Average Difference: -0.082 +/- 1.061 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 87 Average Difference: -0.058 +/- 0.409 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.357 124.357 124.354 0.003 RESID 2 (A): HA 4.216 4.216 4.448 -0.232 RESID 2 (A): C 177.451 177.451 178.585 -1.134 RESID 2 (A): CA 52.851 52.851 52.620 0.231 RESID 2 (A): CB 19.301 19.301 19.325 -0.024 RESID 2 (A): H 8.017 8.017 7.797 0.220 RESID 3 (D): N 119.185 119.185 119.158 0.027 RESID 3 (D): HA 4.542 4.542 4.491 0.051 RESID 3 (D): C 176.037 176.037 176.135 -0.098 RESID 3 (D): CA 54.302 54.302 54.909 -0.607 RESID 3 (D): CB 41.156 41.156 40.935 0.221 RESID 3 (D): H 8.240 8.240 8.102 0.138 RESID 4 (E): N 121.096 121.096 117.740 3.356 RESID 4 (E): HA 4.231 4.231 4.122 0.109 RESID 4 (E): C 176.194 176.194 175.065 1.129 RESID 4 (E): CA 56.263 56.263 56.451 -0.188 RESID 4 (E): CB 30.430 30.430 29.281 1.149 RESID 4 (E): H 8.208 8.208 8.181 0.027 RESID 5 (K): N 123.984 123.984 115.982 8.002 RESID 5 (K): HA 4.385 4.385 4.125 0.260 RESID 5 (K): C 174.358 174.358 174.482 -0.124 RESID 5 (K): CA 54.128 54.128 56.441 -2.313 RESID 5 (K): CB 32.221 32.221 30.159 2.062 RESID 5 (K): H 8.327 8.327 8.339 -0.012 RESID 6 (P): HA 4.381 4.381 4.549 -0.168 RESID 6 (P): C 176.951 176.951 176.983 -0.032 RESID 6 (P): CA 63.660 63.660 62.453 1.208 RESID 6 (P): CB 32.022 32.022 32.328 -0.306 RESID 7 (K): N 122.482 122.482 117.424 5.058 RESID 7 (K): HA 4.222 4.222 3.976 0.246 RESID 7 (K): C 176.743 176.743 176.932 -0.189 RESID 7 (K): CA 56.395 56.395 58.077 -1.682 RESID 7 (K): CB 32.923 32.923 32.218 0.705 RESID 7 (K): H 8.534 8.534 8.335 0.199 RESID 8 (E): N 122.135 122.135 121.030 1.105 RESID 8 (E): HA 4.228 4.228 4.253 -0.025 RESID 8 (E): C 176.850 176.850 175.689 1.161 RESID 8 (E): CA 56.473 56.473 56.601 -0.128 RESID 8 (E): CB 30.307 30.307 29.784 0.523 RESID 8 (E): H 8.496 8.496 8.066 0.430 RESID 9 (G): N 110.369 110.369 111.363 -0.994 RESID 9 (G): C 173.903 173.903 173.553 0.350 RESID 9 (G): CA 45.244 45.244 44.814 0.430 RESID 9 (G): H 8.479 8.479 8.327 0.152 RESID 10 (V): N 119.650 119.650 121.249 -1.599 RESID 10 (V): HA 4.066 4.066 4.324 -0.258 RESID 10 (V): C 176.228 176.228 174.771 1.457 RESID 10 (V): CA 62.286 62.286 61.897 0.389 RESID 10 (V): CB 32.727 32.727 32.943 -0.216 RESID 10 (V): H 7.990 7.990 8.086 -0.096 RESID 11 (K): N 126.003 126.003 125.952 0.051 RESID 11 (K): HA 4.389 4.389 4.601 -0.212 RESID 11 (K): C 176.694 176.694 175.221 1.473 RESID 11 (K): CA 56.141 56.141 55.061 1.080 RESID 11 (K): CB 32.958 32.958 34.779 -1.821 RESID 11 (K): H 8.543 8.543 8.142 0.401 RESID 12 (T): N 116.466 116.466 115.763 0.703 RESID 12 (T): HA 4.262 4.262 4.109 0.153 RESID 12 (T): C 174.495 174.495 174.364 0.131 RESID 12 (T): CA 61.914 61.914 61.793 0.121 RESID 12 (T): CB 69.737 69.737 68.954 0.783 RESID 12 (T): H 8.269 8.269 8.349 -0.080 RESID 13 (E): N 123.263 123.263 121.391 1.872 RESID 13 (E): HA 4.260 4.260 4.364 -0.104 RESID 13 (E): C 175.984 175.984 176.114 -0.130 RESID 13 (E): CA 56.475 56.475 55.804 0.670 RESID 13 (E): CB 30.476 30.476 30.336 0.140 RESID 13 (E): H 8.520 8.520 7.646 0.874 RESID 14 (N): N 120.049 120.049 119.999 0.050 RESID 14 (N): HA 4.922 4.922 4.691 0.231 RESID 14 (N): C 174.762 174.762 174.009 0.753 RESID 14 (N): CA 52.976 52.976 53.577 -0.601 RESID 14 (N): CB 38.747 38.747 37.279 1.468 RESID 14 (N): H 8.544 8.544 8.558 -0.014 RESID 15 (N): N 120.520 120.520 122.795 -2.275 RESID 15 (N): HA 4.638 4.638 4.859 -0.221 RESID 15 (N): C 174.866 174.866 173.654 1.212 RESID 15 (N): CA 53.310 53.310 52.551 0.759 RESID 15 (N): CB 39.038 39.038 40.346 -1.308 RESID 15 (N): H 8.640 8.640 8.044 0.596 RESID 16 (D): N 119.777 119.777 120.830 -1.053 RESID 16 (D): HA 4.560 4.560 4.674 -0.114 RESID 16 (D): C 175.853 175.853 174.840 1.013 RESID 16 (D): CA 54.473 54.473 54.947 -0.473 RESID 16 (D): CB 40.958 40.958 39.570 1.388 RESID 16 (D): H 8.351 8.351 8.716 -0.365 RESID 17 (H): N 117.026 117.026 118.885 -1.859 RESID 17 (H): HA 4.814 4.814 5.172 -0.358 RESID 17 (H): C 174.959 174.959 173.591 1.368 RESID 17 (H): CA 57.197 57.197 54.441 2.756 RESID 17 (H): CB 32.020 32.020 32.625 -0.605 RESID 17 (H): H 8.181 8.181 8.114 0.067 RESID 18 (I): N 117.742 117.742 115.897 1.845 RESID 18 (I): HA 4.597 4.597 4.541 0.056 RESID 18 (I): C 172.756 172.756 173.857 -1.101 RESID 18 (I): CA 59.776 59.776 59.198 0.578 RESID 18 (I): CB 42.222 42.222 41.882 0.340 RESID 18 (I): H 9.123 9.123 8.912 0.211 RESID 19 (N): N 122.452 122.452 119.938 2.514 RESID 19 (N): HA 5.438 5.438 5.420 0.018 RESID 19 (N): C 174.654 174.654 174.601 0.053 RESID 19 (N): CA 52.270 52.270 52.445 -0.175 RESID 19 (N): CB 40.286 40.286 40.068 0.218 RESID 19 (N): H 8.999 8.999 8.507 0.492 RESID 20 (L): N 123.320 123.320 123.548 -0.228 RESID 20 (L): HA 5.076 5.076 4.895 0.181 RESID 20 (L): C 175.761 175.761 175.671 0.090 RESID 20 (L): CA 52.915 52.915 53.474 -0.559 RESID 20 (L): CB 46.773 46.773 43.949 2.825 RESID 20 (L): H 9.035 9.035 9.248 -0.213 RESID 21 (K): N 120.598 120.598 124.770 -4.172 RESID 21 (K): HA 4.879 4.879 5.102 -0.223 RESID 21 (K): C 175.198 175.198 174.788 0.410 RESID 21 (K): CA 55.039 55.039 54.871 0.168 RESID 21 (K): CB 34.531 34.531 36.013 -1.482 RESID 21 (K): H 8.638 8.638 9.318 -0.680 RESID 22 (V): N 121.555 121.555 124.579 -3.024 RESID 22 (V): HA 4.888 4.888 4.171 0.717 RESID 22 (V): C 175.437 175.437 173.762 1.675 RESID 22 (V): CA 61.217 61.217 60.743 0.474 RESID 22 (V): CB 32.552 32.552 32.944 -0.392 RESID 22 (V): H 9.184 9.184 9.275 -0.091 RESID 23 (A): N 133.027 133.027 129.716 3.311 RESID 23 (A): HA 5.249 5.249 5.111 0.138 RESID 23 (A): C 176.917 176.917 175.831 1.086 RESID 23 (A): CA 50.781 50.781 50.338 0.443 RESID 23 (A): CB 21.085 21.085 22.418 -1.333 RESID 23 (A): H 9.295 9.295 8.973 0.322 RESID 24 (G): N 109.945 109.945 110.229 -0.284 RESID 24 (G): C 175.915 175.915 175.037 0.878 RESID 24 (G): CA 43.805 43.805 43.525 0.280 RESID 24 (G): H 8.617 8.617 8.993 -0.376 RESID 25 (Q): N 120.801 120.801 123.917 -3.116 RESID 25 (Q): HA 4.149 4.149 3.911 0.238 RESID 25 (Q): C 175.932 175.932 176.789 -0.857 RESID 25 (Q): CA 57.766 57.766 57.777 -0.011 RESID 25 (Q): CB 28.730 28.730 28.234 0.496 RESID 25 (Q): H 9.023 9.023 8.286 0.737 RESID 26 (D): N 116.965 116.965 119.058 -2.093 RESID 26 (D): HA 4.492 4.492 4.515 -0.023 RESID 26 (D): C 176.827 176.827 177.363 -0.536 RESID 26 (D): CA 53.178 53.178 54.139 -0.961 RESID 26 (D): CB 40.072 40.072 41.026 -0.954 RESID 26 (D): H 8.293 8.293 8.036 0.257 RESID 27 (G): N 108.378 108.378 106.107 2.271 RESID 27 (G): C 174.270 174.270 174.455 -0.185 RESID 27 (G): CA 45.234 45.234 45.151 0.083 RESID 27 (G): H 7.894 7.894 7.937 -0.043 RESID 28 (S): N 116.942 116.942 117.338 -0.396 RESID 28 (S): HA 4.325 4.325 4.712 -0.387 RESID 28 (S): C 174.488 174.488 173.200 1.288 RESID 28 (S): CA 58.470 58.470 59.021 -0.551 RESID 28 (S): CB 63.794 63.794 64.201 -0.407 RESID 28 (S): H 8.016 8.016 7.884 0.132 RESID 29 (V): N 122.579 122.579 125.355 -2.776 RESID 29 (V): HA 4.949 4.949 5.483 -0.534 RESID 29 (V): C 175.460 175.460 174.191 1.269 RESID 29 (V): CA 61.963 61.963 60.305 1.658 RESID 29 (V): CB 35.098 35.098 34.729 0.369 RESID 29 (V): H 8.596 8.596 8.379 0.217 RESID 30 (V): N 127.346 127.346 125.794 1.552 RESID 30 (V): HA 4.338 4.338 4.430 -0.092 RESID 30 (V): C 174.278 174.278 173.443 0.835 RESID 30 (V): CA 60.940 60.940 60.699 0.241 RESID 30 (V): CB 34.937 34.937 37.147 -2.210 RESID 30 (V): H 8.616 8.616 9.282 -0.666 RESID 31 (Q): N 125.275 125.275 121.726 3.549 RESID 31 (Q): HA 5.187 5.187 4.555 0.632 RESID 31 (Q): C 174.809 174.809 174.033 0.776 RESID 31 (Q): CA 55.144 55.144 54.471 0.673 RESID 31 (Q): CB 31.136 31.136 31.412 -0.276 RESID 31 (Q): H 8.509 8.509 8.150 0.359 RESID 32 (F): N 121.076 121.076 123.649 -2.573 RESID 32 (F): HA 4.691 4.691 4.842 -0.151 RESID 32 (F): C 173.581 173.581 174.353 -0.772 RESID 32 (F): CA 57.443 57.443 56.593 0.850 RESID 32 (F): CB 44.791 44.791 42.922 1.869 RESID 32 (F): H 9.092 9.092 9.052 0.040 RESID 33 (K): N 122.799 122.799 122.258 0.541 RESID 33 (K): HA 5.322 5.322 5.064 0.258 RESID 33 (K): C 176.085 176.085 175.423 0.662 RESID 33 (K): CA 55.498 55.498 55.660 -0.162 RESID 33 (K): CB 33.944 33.944 33.961 -0.017 RESID 33 (K): H 8.492 8.492 8.549 -0.057 RESID 34 (I): N 122.657 122.657 118.421 4.236 RESID 34 (I): HA 4.828 4.828 4.587 0.241 RESID 34 (I): C 173.499 173.499 174.027 -0.528 RESID 34 (I): CA 59.376 59.376 58.305 1.071 RESID 34 (I): CB 42.330 42.330 42.143 0.187 RESID 34 (I): H 8.992 8.992 8.799 0.193 RESID 35 (K): N 124.059 124.059 119.801 4.258 RESID 35 (K): HA 4.445 4.445 4.513 -0.068 RESID 35 (K): C 178.483 178.483 178.213 0.270 RESID 35 (K): CA 56.904 56.904 56.112 0.792 RESID 35 (K): CB 32.287 32.287 33.569 -1.282 RESID 35 (K): H 8.300 8.300 8.360 -0.060 RESID 36 (R): N 117.933 117.933 124.204 -6.271 RESID 36 (R): HA 3.578 3.578 3.952 -0.374 RESID 36 (R): C 175.738 175.738 176.842 -1.104 RESID 36 (R): CA 59.837 59.837 58.150 1.687 RESID 36 (R): CB 29.821 29.821 30.102 -0.281 RESID 36 (R): H 8.100 8.100 9.036 -0.936 RESID 37 (H): N 111.539 111.539 112.152 -0.613 RESID 37 (H): HA 4.770 4.770 4.746 0.024 RESID 37 (H): C 174.708 174.708 174.857 -0.149 RESID 37 (H): CA 55.295 55.295 55.394 -0.099 RESID 37 (H): CB 29.599 29.599 30.032 -0.433 RESID 37 (H): H 7.851 7.851 8.370 -0.519 RESID 38 (T): N 121.519 121.519 119.926 1.593 RESID 38 (T): HA 4.535 4.535 4.559 -0.024 RESID 38 (T): C 169.861 169.861 172.992 -3.131 RESID 38 (T): CA 60.631 60.631 60.854 -0.223 RESID 38 (T): CB 70.619 70.619 69.749 0.870 RESID 38 (T): H 7.418 7.418 7.806 -0.388 RESID 39 (P): HA 4.233 4.233 4.450 -0.217 RESID 39 (P): C 178.342 178.342 177.548 0.794 RESID 39 (P): CA 62.694 62.694 62.639 0.055 RESID 39 (P): CB 32.187 32.187 32.415 -0.228 RESID 40 (L): N 122.652 122.652 121.911 0.741 RESID 40 (L): HA 3.763 3.763 3.977 -0.214 RESID 40 (L): C 177.273 177.273 178.578 -1.305 RESID 40 (L): CA 57.410 57.410 56.765 0.645 RESID 40 (L): CB 41.635 41.635 41.120 0.515 RESID 40 (L): H 9.039 9.039 8.572 0.467 RESID 41 (S): N 115.534 115.534 115.824 -0.290 RESID 41 (S): HA 3.911 3.911 3.880 0.031 RESID 41 (S): C 175.944 175.944 176.426 -0.482 RESID 41 (S): CA 62.095 62.095 61.230 0.865 RESID 41 (S): H 8.352 8.352 8.082 0.270 RESID 42 (K): N 119.411 119.411 121.595 -2.184 RESID 42 (K): HA 3.944 3.944 4.029 -0.085 RESID 42 (K): C 179.055 179.055 179.024 0.031 RESID 42 (K): CA 59.789 59.789 58.688 1.101 RESID 42 (K): CB 32.204 32.204 31.860 0.344 RESID 42 (K): H 7.710 7.710 7.499 0.211 RESID 43 (L): N 122.133 122.133 117.056 5.077 RESID 43 (L): HA 3.560 3.560 3.840 -0.280 RESID 43 (L): C 177.280 177.280 178.594 -1.314 RESID 43 (L): CA 58.004 58.004 57.020 0.984 RESID 43 (L): CB 42.088 42.088 40.405 1.683 RESID 43 (L): H 6.991 6.991 7.295 -0.304 RESID 44 (M): N 119.066 119.066 120.199 -1.133 RESID 44 (M): HA 3.243 3.243 3.486 -0.243 RESID 44 (M): C 177.827 177.827 178.645 -0.818 RESID 44 (M): CA 59.623 59.623 59.649 -0.026 RESID 44 (M): CB 32.771 32.771 31.745 1.026 RESID 44 (M): H 8.264 8.264 8.327 -0.063 RESID 45 (K): N 118.638 118.638 118.295 0.343 RESID 45 (K): HA 3.972 3.972 4.115 -0.143 RESID 45 (K): C 178.769 178.769 178.981 -0.212 RESID 45 (K): CA 59.871 59.871 59.051 0.820 RESID 45 (K): CB 32.637 32.637 31.884 0.754 RESID 45 (K): H 8.276 8.276 8.202 0.074 RESID 46 (A): N 121.840 121.840 123.662 -1.822 RESID 46 (A): HA 4.233 4.233 4.162 0.071 RESID 46 (A): C 180.750 180.750 179.622 1.128 RESID 46 (A): CA 55.038 55.038 55.065 -0.027 RESID 46 (A): CB 18.475 18.475 18.338 0.137 RESID 46 (A): H 7.542 7.542 7.725 -0.183 RESID 47 (Y): N 120.288 120.288 119.660 0.628 RESID 47 (Y): HA 4.069 4.069 4.429 -0.360 RESID 47 (Y): C 176.899 176.899 177.690 -0.791 RESID 47 (Y): CA 62.994 62.994 62.097 0.897 RESID 47 (Y): CB 38.197 38.197 38.674 -0.477 RESID 47 (Y): H 8.847 8.847 8.453 0.394 RESID 48 (C): N 117.129 117.129 117.206 -0.077 RESID 48 (C): HA 3.754 3.754 3.890 -0.136 RESID 48 (C): C 177.235 177.235 177.182 0.053 RESID 48 (C): CA 65.706 65.706 64.251 1.455 RESID 48 (C): CB 26.125 26.125 27.660 -1.535 RESID 48 (C): H 8.366 8.366 8.127 0.239 RESID 49 (E): N 118.750 118.750 120.139 -1.389 RESID 49 (E): HA 4.050 4.050 4.054 -0.004 RESID 49 (E): C 179.244 179.244 178.418 0.826 RESID 49 (E): CA 59.146 59.146 59.168 -0.022 RESID 49 (E): CB 29.547 29.547 29.474 0.073 RESID 49 (E): H 8.287 8.287 8.463 -0.176 RESID 50 (R): N 119.692 119.692 116.443 3.249 RESID 50 (R): HA 4.045 4.045 4.274 -0.229 RESID 50 (R): C 178.053 178.053 178.197 -0.144 RESID 50 (R): CA 58.720 58.720 57.872 0.848 RESID 50 (R): CB 30.096 30.096 30.391 -0.295 RESID 50 (R): H 8.022 8.022 7.832 0.190 RESID 51 (Q): N 112.560 112.560 117.285 -4.725 RESID 51 (Q): HA 4.251 4.251 4.314 -0.063 RESID 51 (Q): C 176.189 176.189 176.593 -0.404 RESID 51 (Q): CA 54.707 54.707 54.797 -0.090 RESID 51 (Q): CB 30.485 30.485 28.502 1.983 RESID 51 (Q): H 7.757 7.757 7.972 -0.215 RESID 52 (G): N 109.931 109.931 108.305 1.626 RESID 52 (G): C 174.534 174.534 173.611 0.923 RESID 52 (G): CA 46.763 46.763 45.534 1.229 RESID 52 (G): H 7.717 7.717 7.914 -0.197 RESID 53 (L): N 119.090 119.090 120.142 -1.052 RESID 53 (L): HA 4.665 4.665 4.673 -0.008 RESID 53 (L): C 175.849 175.849 176.064 -0.215 RESID 53 (L): CA 52.898 52.898 53.258 -0.360 RESID 53 (L): CB 45.944 45.944 45.350 0.594 RESID 53 (L): H 8.072 8.072 8.006 0.066 RESID 54 (S): N 114.717 114.717 118.562 -3.845 RESID 54 (S): HA 4.729 4.729 4.737 -0.008 RESID 54 (S): C 175.812 175.812 175.195 0.617 RESID 54 (S): CA 56.303 56.303 57.321 -1.018 RESID 54 (S): CB 64.421 64.421 64.054 0.367 RESID 54 (S): H 8.528 8.528 8.497 0.031 RESID 55 (M): N 126.367 126.367 124.927 1.440 RESID 55 (M): HA 4.308 4.308 4.231 0.077 RESID 55 (M): C 177.479 177.479 176.806 0.673 RESID 55 (M): CA 57.852 57.852 58.090 -0.238 RESID 55 (M): CB 32.631 32.631 32.140 0.491 RESID 55 (M): H 9.001 9.001 9.019 -0.018 RESID 56 (R): N 114.267 114.267 115.295 -1.028 RESID 56 (R): HA 4.269 4.269 4.229 0.040 RESID 56 (R): C 177.454 177.454 178.585 -1.131 RESID 56 (R): CA 57.480 57.480 58.067 -0.587 RESID 56 (R): CB 30.111 30.111 29.794 0.317 RESID 56 (R): H 8.044 8.044 8.184 -0.140 RESID 57 (Q): N 115.692 115.692 116.992 -1.300 RESID 57 (Q): HA 4.440 4.440 4.279 0.161 RESID 57 (Q): C 175.187 175.187 176.456 -1.269 RESID 57 (Q): CA 55.887 55.887 57.904 -2.017 RESID 57 (Q): CB 31.048 31.048 29.456 1.592 RESID 57 (Q): H 7.825 7.825 7.545 0.280 RESID 58 (I): N 115.269 115.269 113.830 1.439 RESID 58 (I): HA 4.967 4.967 4.904 0.063 RESID 58 (I): C 174.254 174.254 174.680 -0.426 RESID 58 (I): CA 58.963 58.963 59.103 -0.140 RESID 58 (I): CB 41.220 41.220 40.830 0.390 RESID 58 (I): H 7.330 7.330 7.861 -0.531 RESID 59 (R): N 121.193 121.193 118.984 2.209 RESID 59 (R): HA 4.615 4.615 4.835 -0.220 RESID 59 (R): C 173.710 173.710 174.377 -0.667 RESID 59 (R): CA 53.767 53.767 54.742 -0.975 RESID 59 (R): CB 33.272 33.272 33.879 -0.607 RESID 59 (R): H 8.481 8.481 8.529 -0.048 RESID 60 (F): N 120.143 120.143 124.291 -4.148 RESID 60 (F): HA 5.312 5.312 4.804 0.508 RESID 60 (F): C 176.008 176.008 175.573 0.435 RESID 60 (F): CA 56.197 56.197 57.952 -1.755 RESID 60 (F): CB 41.686 41.686 40.260 1.426 RESID 60 (F): H 9.077 9.077 9.137 -0.060 RESID 61 (R): N 121.905 121.905 124.090 -2.185 RESID 61 (R): HA 5.215 5.215 4.955 0.260 RESID 61 (R): C 173.746 173.746 173.566 0.180 RESID 61 (R): CA 54.878 54.878 55.583 -0.705 RESID 61 (R): CB 35.959 35.959 35.127 0.832 RESID 61 (R): H 9.557 9.557 8.972 0.585 RESID 62 (F): N 120.262 120.262 123.973 -3.711 RESID 62 (F): HA 5.322 5.322 4.946 0.376 RESID 62 (F): C 175.229 175.229 174.107 1.122 RESID 62 (F): CA 55.932 55.932 57.826 -1.894 RESID 62 (F): CB 41.890 41.890 43.273 -1.383 RESID 62 (F): H 8.993 8.993 9.205 -0.212 RESID 63 (D): N 132.180 132.180 126.074 6.106 RESID 63 (D): HA 4.010 4.010 3.844 0.166 RESID 63 (D): C 175.892 175.892 176.232 -0.340 RESID 63 (D): CA 54.508 54.508 54.679 -0.171 RESID 63 (D): CB 39.233 39.233 40.057 -0.824 RESID 63 (D): H 9.496 9.496 8.866 0.630 RESID 64 (G): N 102.559 102.559 103.555 -0.996 RESID 64 (G): C 173.980 173.980 174.586 -0.606 RESID 64 (G): CA 45.237 45.237 45.224 0.014 RESID 64 (G): H 8.722 8.722 8.633 0.089 RESID 65 (Q): N 120.799 120.799 121.442 -0.643 RESID 65 (Q): HA 4.904 4.904 4.805 0.099 RESID 65 (Q): C 173.282 173.282 173.650 -0.368 RESID 65 (Q): CA 52.237 52.237 52.419 -0.182 RESID 65 (Q): CB 30.021 30.021 28.777 1.244 RESID 65 (Q): H 7.878 7.878 7.591 0.287 RESID 66 (P): HA 4.691 4.691 4.681 0.010 RESID 66 (P): C 176.295 176.295 176.361 -0.066 RESID 66 (P): CA 63.299 63.299 62.760 0.540 RESID 66 (P): CB 32.410 32.410 32.441 -0.031 RESID 67 (I): N 119.571 119.571 117.832 1.739 RESID 67 (I): HA 4.399 4.399 4.873 -0.474 RESID 67 (I): C 175.006 175.006 174.977 0.029 RESID 67 (I): CA 60.322 60.322 59.109 1.213 RESID 67 (I): CB 40.314 40.314 40.745 -0.430 RESID 67 (I): H 7.914 7.914 8.419 -0.505 RESID 68 (N): N 123.953 123.953 118.160 5.793 RESID 68 (N): HA 4.976 4.976 5.115 -0.139 RESID 68 (N): C 175.971 175.971 175.874 0.097 RESID 68 (N): CA 51.994 51.994 51.981 0.013 RESID 68 (N): CB 41.074 41.074 42.002 -0.927 RESID 68 (N): H 9.208 9.208 9.241 -0.033 RESID 69 (E): N 120.143 120.143 118.660 1.483 RESID 69 (E): HA 3.741 3.741 4.028 -0.287 RESID 69 (E): C 175.838 175.838 177.209 -1.371 RESID 69 (E): CA 59.799 59.799 58.608 1.191 RESID 69 (E): CB 30.629 30.629 29.509 1.120 RESID 69 (E): H 9.077 9.077 8.887 0.190 RESID 70 (T): N 102.126 102.126 113.446 -11.320 RESID 70 (T): HA 4.158 4.158 4.443 -0.285 RESID 70 (T): C 175.613 175.613 173.159 2.454 RESID 70 (T): CA 61.574 61.574 60.339 1.235 RESID 70 (T): CB 69.309 69.309 68.547 0.762 RESID 70 (T): H 7.237 7.237 7.809 -0.572 RESID 71 (D): N 123.257 123.257 122.189 1.068 RESID 71 (D): HA 4.723 4.723 4.751 -0.028 RESID 71 (D): C 175.050 175.050 176.378 -1.328 RESID 71 (D): CA 55.242 55.242 52.782 2.460 RESID 71 (D): CB 42.034 42.034 40.575 1.460 RESID 71 (D): H 7.545 7.545 7.690 -0.145 RESID 72 (T): N 108.703 108.703 115.513 -6.810 RESID 72 (T): HA 5.040 5.040 4.337 0.703 RESID 72 (T): C 173.366 173.366 175.416 -2.050 RESID 72 (T): CA 57.480 57.480 60.583 -3.103 RESID 72 (T): CB 69.394 69.394 69.160 0.234 RESID 72 (T): H 7.416 7.416 7.844 -0.428 RESID 73 (P): HA 4.207 4.207 4.137 0.070 RESID 73 (P): C 178.772 178.772 177.140 1.632 RESID 73 (P): CA 65.600 65.600 64.835 0.765 RESID 73 (P): CB 32.155 32.155 31.311 0.844 RESID 74 (A): N 116.924 116.924 120.080 -3.156 RESID 74 (A): HA 4.028 4.028 4.040 -0.012 RESID 74 (A): C 181.479 181.479 179.467 2.012 RESID 74 (A): CA 54.630 54.630 53.874 0.756 RESID 74 (A): CB 18.428 18.428 18.084 0.344 RESID 74 (A): H 8.296 8.296 7.632 0.664 RESID 75 (Q): N 120.198 120.198 118.425 1.773 RESID 75 (Q): HA 3.989 3.989 4.121 -0.132 RESID 75 (Q): C 177.971 177.971 178.168 -0.197 RESID 75 (Q): CA 58.460 58.460 58.159 0.301 RESID 75 (Q): CB 28.722 28.722 29.095 -0.372 RESID 75 (Q): H 7.978 7.978 7.691 0.287 RESID 76 (L): N 116.933 116.933 112.873 4.060 RESID 76 (L): HA 4.327 4.327 4.521 -0.194 RESID 76 (L): C 174.709 174.709 175.862 -1.153 RESID 76 (L): CA 54.373 54.373 54.377 -0.004 RESID 76 (L): CB 42.176 42.176 41.962 0.214 RESID 76 (L): H 7.407 7.407 7.499 -0.092 RESID 77 (E): N 114.084 114.084 114.376 -0.292 RESID 77 (E): HA 3.802 3.802 3.882 -0.080 RESID 77 (E): C 176.036 176.036 175.675 0.361 RESID 77 (E): CA 57.246 57.246 56.882 0.364 RESID 77 (E): CB 26.480 26.480 27.274 -0.794 RESID 77 (E): H 7.692 7.692 7.482 0.210 RESID 78 (M): N 116.523 116.523 119.738 -3.215 RESID 78 (M): HA 4.210 4.210 4.215 -0.005 RESID 78 (M): C 175.182 175.182 175.979 -0.797 RESID 78 (M): CA 56.863 56.863 56.622 0.241 RESID 78 (M): CB 34.776 34.776 33.366 1.410 RESID 78 (M): H 7.794 7.794 7.868 -0.074 RESID 79 (E): N 121.947 121.947 123.595 -1.648 RESID 79 (E): HA 4.491 4.491 4.291 0.200 RESID 79 (E): C 174.576 174.576 175.965 -1.389 RESID 79 (E): CA 53.549 53.549 55.709 -2.160 RESID 79 (E): CB 33.202 33.202 30.648 2.554 RESID 79 (E): H 9.387 9.387 8.348 1.039 RESID 80 (D): N 118.098 118.098 119.013 -0.915 RESID 80 (D): HA 4.526 4.526 4.504 0.022 RESID 80 (D): C 177.424 177.424 176.311 1.113 RESID 80 (D): CA 56.902 56.902 54.484 2.418 RESID 80 (D): CB 41.911 41.911 41.495 0.416 RESID 80 (D): H 8.471 8.471 8.323 0.148 RESID 81 (E): N 116.425 116.425 116.310 0.115 RESID 81 (E): HA 3.713 3.713 3.765 -0.052 RESID 81 (E): C 175.549 175.549 174.956 0.593 RESID 81 (E): CA 58.291 58.291 57.604 0.687 RESID 81 (E): CB 26.258 26.258 28.780 -2.522 RESID 81 (E): H 9.510 9.510 8.888 0.622 RESID 82 (D): N 120.671 120.671 118.058 2.613 RESID 82 (D): HA 4.866 4.866 4.590 0.276 RESID 82 (D): C 174.496 174.496 175.118 -0.622 RESID 82 (D): CA 55.881 55.881 54.745 1.136 RESID 82 (D): CB 42.038 42.038 42.277 -0.239 RESID 82 (D): H 8.025 8.025 7.629 0.396 RESID 83 (T): N 113.661 113.661 117.003 -3.342 RESID 83 (T): HA 5.183 5.183 5.417 -0.234 RESID 83 (T): C 174.030 174.030 174.145 -0.115 RESID 83 (T): CA 62.228 62.228 61.568 0.660 RESID 83 (T): CB 71.495 71.495 70.927 0.568 RESID 83 (T): H 8.430 8.430 8.221 0.209 RESID 84 (I): N 127.249 127.249 125.966 1.283 RESID 84 (I): HA 4.548 4.548 4.304 0.244 RESID 84 (I): C 173.653 173.653 174.364 -0.711 RESID 84 (I): CA 60.477 60.477 60.226 0.251 RESID 84 (I): CB 40.992 40.992 39.719 1.272 RESID 84 (I): H 9.469 9.469 9.180 0.289 RESID 85 (D): N 126.432 126.432 128.384 -1.952 RESID 85 (D): HA 5.306 5.306 5.061 0.245 RESID 85 (D): C 174.862 174.862 175.188 -0.326 RESID 85 (D): CA 54.132 54.132 53.769 0.363 RESID 85 (D): CB 44.907 44.907 41.881 3.026 RESID 85 (D): H 9.018 9.018 8.875 0.143 RESID 86 (V): N 118.699 118.699 123.436 -4.737 RESID 86 (V): HA 4.692 4.692 4.445 0.247 RESID 86 (V): C 174.851 174.851 174.237 0.614 RESID 86 (V): CA 60.109 60.109 61.329 -1.220 RESID 86 (V): CB 34.234 34.234 33.235 0.999 RESID 86 (V): H 7.797 7.797 8.103 -0.306 RESID 87 (F): N 124.649 124.649 125.420 -0.771 RESID 87 (F): HA 4.696 4.696 4.859 -0.164 RESID 87 (F): C 174.190 174.190 174.150 0.040 RESID 87 (F): CA 56.195 56.195 55.950 0.245 RESID 87 (F): CB 42.049 42.049 43.076 -1.027 RESID 87 (F): H 8.671 8.671 8.775 -0.104 RESID 88 (Q): N 121.567 121.567 119.334 2.233 RESID 88 (Q): HA 4.624 4.624 4.747 -0.123 RESID 88 (Q): C 175.350 175.350 176.059 -0.709 RESID 88 (Q): CA 55.415 55.415 55.531 -0.116 RESID 88 (Q): CB 29.947 29.947 29.437 0.510 RESID 88 (Q): H 8.655 8.655 8.755 -0.100 RESID 89 (Q): N 123.164 123.164 126.001 -2.837 RESID 89 (Q): HA 4.313 4.313 4.595 -0.282 RESID 89 (Q): C 175.364 175.364 174.761 0.603 RESID 89 (Q): CA 55.713 55.713 55.010 0.703 RESID 89 (Q): CB 29.759 29.759 29.796 -0.037 RESID 89 (Q): H 8.347 8.347 8.442 -0.095 RESID 90 (Q): N 123.131 123.131 124.126 -0.995 RESID 90 (Q): HA 4.255 4.255 4.338 -0.083 RESID 90 (Q): C 176.156 176.156 176.230 -0.074 RESID 90 (Q): CA 56.220 56.220 56.297 -0.076 RESID 90 (Q): CB 29.587 29.587 28.193 1.394 RESID 90 (Q): H 8.705 8.705 8.566 0.139 RESID 91 (T): N 115.767 115.767 121.177 -5.410 RESID 91 (T): HA 4.355 4.355 4.550 -0.195 RESID 91 (T): C 174.980 174.980 174.154 0.826 RESID 91 (T): CA 62.013 62.013 62.084 -0.071 RESID 91 (T): CB 69.846 69.846 68.787 1.059 RESID 91 (T): H 8.359 8.359 8.403 -0.044 RESID 92 (G): N 111.903 111.903 112.645 -0.742 RESID 92 (G): C 173.616 173.616 173.137 0.479 RESID 92 (G): CA 45.293 45.293 44.894 0.399 RESID 92 (G): H 8.527 8.527 8.480 0.047 N HA C CA CB H RESID 3 (D): 0.027 0.051 -0.098 -0.607 0.221 0.138 RESID 4 (E): 3.356 0.109 1.129 -0.188 1.149 0.027 RESID 5 (K): 8.002 0.260 -0.124 -2.313 2.062 -0.012 RESID 6 (P): ----- -0.168 -0.032 1.208 -0.306 ----- RESID 7 (K): 5.058 0.246 -0.189 -1.682 0.705 0.199 RESID 8 (E): 1.105 -0.025 1.161 -0.128 0.523 0.430 RESID 9 (G): -0.994 ----- 0.350 0.430 ----- 0.152 RESID 10 (V): -1.599 -0.258 1.457 0.389 -0.216 -0.096 RESID 11 (K): 0.051 -0.212 1.473 1.080 -1.821 0.401 RESID 12 (T): 0.703 0.153 0.131 0.121 0.783 -0.080 RESID 13 (E): 1.872 -0.104 -0.130 0.670 0.140 0.874 RESID 14 (N): 0.050 0.231 0.753 -0.601 1.468 -0.014 RESID 15 (N): -2.275 -0.221 1.212 0.759 -1.308 0.596 RESID 16 (D): -1.053 -0.114 1.013 -0.473 1.388 -0.365 RESID 17 (H): -1.859 -0.358 1.368 2.756 -0.605 0.067 RESID 18 (I): 1.845 0.056 -1.101 0.578 0.340 0.211 RESID 19 (N): 2.514 0.018 0.053 -0.175 0.218 0.492 RESID 20 (L): -0.228 0.181 0.090 -0.559 2.825 -0.213 RESID 21 (K): -4.172 -0.223 0.410 0.168 -1.482 -0.680 RESID 22 (V): -3.024 0.717 1.675 0.474 -0.392 -0.091 RESID 23 (A): 3.311 0.138 1.086 0.443 -1.333 0.322 RESID 24 (G): -0.284 ----- 0.878 0.280 ----- -0.376 RESID 25 (Q): -3.116 0.238 -0.857 -0.011 0.496 0.737 RESID 26 (D): -2.093 -0.023 -0.536 -0.961 -0.954 0.257 RESID 27 (G): 2.271 ----- -0.185 0.083 ----- -0.043 RESID 28 (S): -0.396 -0.387 1.288 -0.551 -0.407 0.132 RESID 29 (V): -2.776 -0.534 1.269 1.658 0.369 0.217 RESID 30 (V): 1.552 -0.092 0.835 0.241 -2.210 -0.666 RESID 31 (Q): 3.549 0.632 0.776 0.673 -0.276 0.359 RESID 32 (F): -2.573 -0.151 -0.772 0.850 1.869 0.040 RESID 33 (K): 0.541 0.258 0.662 -0.162 -0.017 -0.057 RESID 34 (I): 4.236 0.241 -0.528 1.071 0.187 0.193 RESID 35 (K): 4.258 -0.068 0.270 0.792 -1.282 -0.060 RESID 36 (R): -6.271 -0.374 -1.104 1.687 -0.281 -0.936 RESID 37 (H): -0.613 0.024 -0.149 -0.099 -0.433 -0.519 RESID 38 (T): 1.593 -0.024 -3.131 -0.223 0.870 -0.388 RESID 39 (P): ----- -0.217 0.794 0.055 -0.228 ----- RESID 40 (L): 0.741 -0.214 -1.305 0.645 0.515 0.467 RESID 41 (S): -0.290 0.031 -0.482 0.865 ----- 0.270 RESID 42 (K): -2.184 -0.085 0.031 1.101 0.344 0.211 RESID 43 (L): 5.077 -0.280 -1.314 0.984 1.683 -0.304 RESID 44 (M): -1.133 -0.243 -0.818 -0.026 1.026 -0.063 RESID 45 (K): 0.343 -0.143 -0.212 0.820 0.754 0.074 RESID 46 (A): -1.822 0.071 1.128 -0.027 0.137 -0.183 RESID 47 (Y): 0.628 -0.360 -0.791 0.897 -0.477 0.394 RESID 48 (C): -0.077 -0.136 0.053 1.455 -1.535 0.239 RESID 49 (E): -1.389 -0.004 0.826 -0.022 0.073 -0.176 RESID 50 (R): 3.249 -0.229 -0.144 0.848 -0.295 0.190 RESID 51 (Q): -4.725 -0.063 -0.404 -0.090 1.983 -0.215 RESID 52 (G): 1.626 ----- 0.923 1.229 ----- -0.197 RESID 53 (L): -1.052 -0.008 -0.215 -0.360 0.594 0.066 RESID 54 (S): -3.845 -0.008 0.617 -1.018 0.367 0.031 RESID 55 (M): 1.440 0.077 0.673 -0.238 0.491 -0.018 RESID 56 (R): -1.028 0.040 -1.131 -0.587 0.317 -0.140 RESID 57 (Q): -1.300 0.161 -1.269 -2.017 1.592 0.280 RESID 58 (I): 1.439 0.063 -0.426 -0.140 0.390 -0.531 RESID 59 (R): 2.209 -0.220 -0.667 -0.975 -0.607 -0.048 RESID 60 (F): -4.148 0.508 0.435 -1.755 1.426 -0.060 RESID 61 (R): -2.185 0.260 0.180 -0.705 0.832 0.585 RESID 62 (F): -3.711 0.376 1.122 -1.894 -1.383 -0.212 RESID 63 (D): 6.106 0.166 -0.340 -0.171 -0.824 0.630 RESID 64 (G): -0.996 ----- -0.606 0.014 ----- 0.089 RESID 65 (Q): -0.643 0.099 -0.368 -0.182 1.244 0.287 RESID 66 (P): ----- 0.010 -0.066 0.540 -0.031 ----- RESID 67 (I): 1.739 -0.474 0.029 1.213 -0.430 -0.505 RESID 68 (N): 5.793 -0.139 0.097 0.013 -0.927 -0.033 RESID 69 (E): 1.483 -0.287 -1.371 1.191 1.120 0.190 RESID 70 (T): -11.320 -0.285 2.454 1.235 0.762 -0.572 RESID 71 (D): 1.068 -0.028 -1.328 2.460 1.460 -0.145 RESID 72 (T): -6.810 0.703 -2.050 -3.103 0.234 -0.428 RESID 73 (P): ----- 0.070 1.632 0.765 0.844 ----- RESID 74 (A): -3.156 -0.012 2.012 0.756 0.344 0.664 RESID 75 (Q): 1.773 -0.132 -0.197 0.301 -0.372 0.287 RESID 76 (L): 4.060 -0.194 -1.153 -0.004 0.214 -0.092 RESID 77 (E): -0.292 -0.080 0.361 0.364 -0.794 0.210 RESID 78 (M): -3.215 -0.005 -0.797 0.241 1.410 -0.074 RESID 79 (E): -1.648 0.200 -1.389 -2.160 2.554 1.039 RESID 80 (D): -0.915 0.022 1.113 2.418 0.416 0.148 RESID 81 (E): 0.115 -0.052 0.593 0.687 -2.522 0.622 RESID 82 (D): 2.613 0.276 -0.622 1.136 -0.239 0.396 RESID 83 (T): -3.342 -0.234 -0.115 0.660 0.568 0.209 RESID 84 (I): 1.283 0.244 -0.711 0.251 1.272 0.289 RESID 85 (D): -1.952 0.245 -0.326 0.363 3.026 0.143 RESID 86 (V): -4.737 0.247 0.614 -1.220 0.999 -0.306 RESID 87 (F): -0.771 -0.164 0.040 0.245 -1.027 -0.104 RESID 88 (Q): 2.233 -0.123 -0.709 -0.116 0.510 -0.100 RESID 89 (Q): -2.837 -0.282 0.603 0.703 -0.037 -0.095 RESID 90 (Q): -0.995 -0.083 -0.074 -0.076 1.394 0.139 RESID 91 (T): -5.410 -0.195 0.826 -0.071 1.059 -0.044 RESID 92 (G): -0.742 ----- 0.479 0.399 ----- 0.047 DATA CS_STAT_INFO N RMS: 3.067 ppm Count: 87 Average Difference: 0.242 +/- 3.075 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 97 Average Difference: -0.007 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.950 ppm Count: 91 Average Difference: -0.060 +/- 0.953 ppm DATA CS_STAT_INFO CA RMS: 1.005 ppm Count: 91 Average Difference: -0.174 +/- 0.996 ppm DATA CS_STAT_INFO CB RMS: 1.102 ppm Count: 84 Average Difference: -0.268 +/- 1.076 ppm DATA CS_STAT_INFO HN RMS: 0.353 ppm Count: 87 Average Difference: -0.058 +/- 0.350 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.357 124.357 124.258 0.099 RESID 2 (A): HA 4.216 4.216 4.551 -0.335 RESID 2 (A): C 177.451 177.451 178.090 -0.639 RESID 2 (A): CA 52.851 52.851 52.705 0.146 RESID 2 (A): CB 19.301 19.301 19.099 0.202 RESID 2 (A): H 8.017 8.017 8.049 -0.032 RESID 3 (D): N 119.185 119.185 118.328 0.857 RESID 3 (D): HA 4.542 4.542 4.658 -0.116 RESID 3 (D): C 176.037 176.037 175.750 0.287 RESID 3 (D): CA 54.302 54.302 54.303 -0.001 RESID 3 (D): CB 41.156 41.156 41.216 -0.060 RESID 3 (D): H 8.240 8.240 8.223 0.017 RESID 4 (E): N 121.096 121.096 119.050 2.046 RESID 4 (E): HA 4.231 4.231 4.024 0.207 RESID 4 (E): C 176.194 176.194 176.009 0.185 RESID 4 (E): CA 56.263 56.263 57.285 -1.022 RESID 4 (E): CB 30.430 30.430 28.208 2.222 RESID 4 (E): H 8.208 8.208 8.558 -0.350 RESID 5 (K): N 123.984 123.984 117.407 6.577 RESID 5 (K): HA 4.385 4.385 4.383 0.002 RESID 5 (K): C 174.358 174.358 173.954 0.404 RESID 5 (K): CA 54.128 54.128 56.856 -2.728 RESID 5 (K): CB 32.221 32.221 32.885 -0.664 RESID 5 (K): H 8.327 8.327 8.059 0.268 RESID 6 (P): HA 4.381 4.381 4.491 -0.110 RESID 6 (P): C 176.951 176.951 176.713 0.238 RESID 6 (P): CA 63.660 63.660 63.257 0.403 RESID 6 (P): CB 32.022 32.022 31.813 0.209 RESID 7 (K): N 122.482 122.482 124.524 -2.042 RESID 7 (K): HA 4.222 4.222 4.552 -0.330 RESID 7 (K): C 176.743 176.743 175.450 1.293 RESID 7 (K): CA 56.395 56.395 55.063 1.332 RESID 7 (K): CB 32.923 32.923 32.093 0.830 RESID 7 (K): H 8.534 8.534 8.549 -0.015 RESID 8 (E): N 122.135 122.135 120.763 1.372 RESID 8 (E): HA 4.228 4.228 4.108 0.120 RESID 8 (E): C 176.850 176.850 177.069 -0.219 RESID 8 (E): CA 56.473 56.473 57.294 -0.821 RESID 8 (E): CB 30.307 30.307 28.758 1.549 RESID 8 (E): H 8.496 8.496 8.163 0.333 RESID 9 (G): N 110.369 110.369 111.722 -1.353 RESID 9 (G): C 173.903 173.903 173.787 0.116 RESID 9 (G): CA 45.244 45.244 45.090 0.154 RESID 9 (G): H 8.479 8.479 8.403 0.076 RESID 10 (V): N 119.650 119.650 123.012 -3.362 RESID 10 (V): HA 4.066 4.066 4.303 -0.237 RESID 10 (V): C 176.228 176.228 175.264 0.964 RESID 10 (V): CA 62.286 62.286 61.818 0.468 RESID 10 (V): CB 32.727 32.727 32.980 -0.253 RESID 10 (V): H 7.990 7.990 7.916 0.074 RESID 11 (K): N 126.003 126.003 124.967 1.036 RESID 11 (K): HA 4.389 4.389 4.660 -0.271 RESID 11 (K): C 176.694 176.694 175.455 1.239 RESID 11 (K): CA 56.141 56.141 55.619 0.522 RESID 11 (K): CB 32.958 32.958 33.297 -0.339 RESID 11 (K): H 8.543 8.543 8.425 0.118 RESID 12 (T): N 116.466 116.466 115.881 0.585 RESID 12 (T): HA 4.262 4.262 4.414 -0.152 RESID 12 (T): C 174.495 174.495 173.677 0.818 RESID 12 (T): CA 61.914 61.914 62.260 -0.346 RESID 12 (T): CB 69.737 69.737 69.811 -0.074 RESID 12 (T): H 8.269 8.269 8.211 0.058 RESID 13 (E): N 123.263 123.263 121.648 1.615 RESID 13 (E): HA 4.260 4.260 4.548 -0.288 RESID 13 (E): C 175.984 175.984 174.936 1.048 RESID 13 (E): CA 56.475 56.475 56.124 0.351 RESID 13 (E): CB 30.476 30.476 30.457 0.019 RESID 13 (E): H 8.520 8.520 8.498 0.022 RESID 14 (N): N 120.049 120.049 119.466 0.583 RESID 14 (N): HA 4.922 4.922 4.854 0.068 RESID 14 (N): C 174.762 174.762 173.831 0.931 RESID 14 (N): CA 52.976 52.976 53.049 -0.073 RESID 14 (N): CB 38.747 38.747 39.658 -0.911 RESID 14 (N): H 8.544 8.544 7.822 0.722 RESID 15 (N): N 120.520 120.520 123.754 -3.234 RESID 15 (N): HA 4.638 4.638 4.881 -0.243 RESID 15 (N): C 174.866 174.866 174.392 0.474 RESID 15 (N): CA 53.310 53.310 51.980 1.330 RESID 15 (N): CB 39.038 39.038 39.722 -0.684 RESID 15 (N): H 8.640 8.640 8.685 -0.045 RESID 16 (D): N 119.777 119.777 126.045 -6.268 RESID 16 (D): HA 4.560 4.560 4.613 -0.053 RESID 16 (D): C 175.853 175.853 175.003 0.850 RESID 16 (D): CA 54.473 54.473 54.515 -0.042 RESID 16 (D): CB 40.958 40.958 40.046 0.912 RESID 16 (D): H 8.351 8.351 8.855 -0.504 RESID 17 (H): N 117.026 117.026 120.086 -3.060 RESID 17 (H): HA 4.814 4.814 5.160 -0.346 RESID 17 (H): C 174.959 174.959 173.606 1.353 RESID 17 (H): CA 57.197 57.197 54.311 2.886 RESID 17 (H): CB 32.020 32.020 32.695 -0.675 RESID 17 (H): H 8.181 8.181 7.963 0.218 RESID 18 (I): N 117.742 117.742 116.475 1.267 RESID 18 (I): HA 4.597 4.597 4.541 0.056 RESID 18 (I): C 172.756 172.756 174.266 -1.510 RESID 18 (I): CA 59.776 59.776 59.096 0.680 RESID 18 (I): CB 42.222 42.222 41.825 0.397 RESID 18 (I): H 9.123 9.123 9.006 0.117 RESID 19 (N): N 122.452 122.452 119.500 2.952 RESID 19 (N): HA 5.438 5.438 5.351 0.087 RESID 19 (N): C 174.654 174.654 174.679 -0.025 RESID 19 (N): CA 52.270 52.270 52.616 -0.346 RESID 19 (N): CB 40.286 40.286 40.260 0.026 RESID 19 (N): H 8.999 8.999 8.461 0.538 RESID 20 (L): N 123.320 123.320 122.348 0.972 RESID 20 (L): HA 5.076 5.076 4.736 0.340 RESID 20 (L): C 175.761 175.761 175.098 0.663 RESID 20 (L): CA 52.915 52.915 54.176 -1.262 RESID 20 (L): CB 46.773 46.773 45.746 1.027 RESID 20 (L): H 9.035 9.035 9.348 -0.313 RESID 21 (K): N 120.598 120.598 124.562 -3.964 RESID 21 (K): HA 4.879 4.879 5.164 -0.285 RESID 21 (K): C 175.198 175.198 174.770 0.428 RESID 21 (K): CA 55.039 55.039 54.984 0.055 RESID 21 (K): CB 34.531 34.531 35.986 -1.455 RESID 21 (K): H 8.638 8.638 9.280 -0.642 RESID 22 (V): N 121.555 121.555 124.788 -3.233 RESID 22 (V): HA 4.888 4.888 4.399 0.489 RESID 22 (V): C 175.437 175.437 173.868 1.569 RESID 22 (V): CA 61.217 61.217 60.740 0.476 RESID 22 (V): CB 32.552 32.552 33.218 -0.666 RESID 22 (V): H 9.184 9.184 9.395 -0.211 RESID 23 (A): N 133.027 133.027 129.753 3.274 RESID 23 (A): HA 5.249 5.249 5.107 0.142 RESID 23 (A): C 176.917 176.917 175.856 1.061 RESID 23 (A): CA 50.781 50.781 50.344 0.437 RESID 23 (A): CB 21.085 21.085 22.329 -1.244 RESID 23 (A): H 9.295 9.295 9.029 0.266 RESID 24 (G): N 109.945 109.945 110.318 -0.373 RESID 24 (G): C 175.915 175.915 175.041 0.874 RESID 24 (G): CA 43.805 43.805 43.483 0.322 RESID 24 (G): H 8.617 8.617 9.058 -0.441 RESID 25 (Q): N 120.801 120.801 122.334 -1.533 RESID 25 (Q): HA 4.149 4.149 3.993 0.156 RESID 25 (Q): C 175.932 175.932 176.891 -0.959 RESID 25 (Q): CA 57.766 57.766 57.378 0.388 RESID 25 (Q): CB 28.730 28.730 28.214 0.516 RESID 25 (Q): H 9.023 9.023 8.452 0.571 RESID 26 (D): N 116.965 116.965 118.543 -1.578 RESID 26 (D): HA 4.492 4.492 4.548 -0.056 RESID 26 (D): C 176.827 176.827 177.204 -0.377 RESID 26 (D): CA 53.178 53.178 53.895 -0.717 RESID 26 (D): CB 40.072 40.072 40.899 -0.827 RESID 26 (D): H 8.293 8.293 8.034 0.259 RESID 27 (G): N 108.378 108.378 106.237 2.141 RESID 27 (G): C 174.270 174.270 174.442 -0.172 RESID 27 (G): CA 45.234 45.234 45.277 -0.043 RESID 27 (G): H 7.894 7.894 7.922 -0.028 RESID 28 (S): N 116.942 116.942 117.552 -0.610 RESID 28 (S): HA 4.325 4.325 4.520 -0.195 RESID 28 (S): C 174.488 174.488 173.279 1.209 RESID 28 (S): CA 58.470 58.470 59.074 -0.604 RESID 28 (S): CB 63.794 63.794 64.163 -0.369 RESID 28 (S): H 8.016 8.016 7.939 0.077 RESID 29 (V): N 122.579 122.579 125.739 -3.160 RESID 29 (V): HA 4.949 4.949 5.347 -0.398 RESID 29 (V): C 175.460 175.460 174.317 1.143 RESID 29 (V): CA 61.963 61.963 60.806 1.157 RESID 29 (V): CB 35.098 35.098 35.406 -0.308 RESID 29 (V): H 8.596 8.596 8.324 0.272 RESID 30 (V): N 127.346 127.346 127.468 -0.122 RESID 30 (V): HA 4.338 4.338 4.448 -0.110 RESID 30 (V): C 174.278 174.278 173.577 0.701 RESID 30 (V): CA 60.940 60.940 60.652 0.288 RESID 30 (V): CB 34.937 34.937 37.026 -2.089 RESID 30 (V): H 8.616 8.616 9.291 -0.675 RESID 31 (Q): N 125.275 125.275 121.639 3.636 RESID 31 (Q): HA 5.187 5.187 4.600 0.587 RESID 31 (Q): C 174.809 174.809 174.206 0.603 RESID 31 (Q): CA 55.144 55.144 54.595 0.549 RESID 31 (Q): CB 31.136 31.136 31.032 0.104 RESID 31 (Q): H 8.509 8.509 8.132 0.377 RESID 32 (F): N 121.076 121.076 124.098 -3.022 RESID 32 (F): HA 4.691 4.691 4.952 -0.261 RESID 32 (F): C 173.581 173.581 174.412 -0.831 RESID 32 (F): CA 57.443 57.443 56.258 1.185 RESID 32 (F): CB 44.791 44.791 43.074 1.717 RESID 32 (F): H 9.092 9.092 8.741 0.351 RESID 33 (K): N 122.799 122.799 123.193 -0.394 RESID 33 (K): HA 5.322 5.322 5.049 0.273 RESID 33 (K): C 176.085 176.085 175.200 0.885 RESID 33 (K): CA 55.498 55.498 55.828 -0.330 RESID 33 (K): CB 33.944 33.944 34.162 -0.218 RESID 33 (K): H 8.492 8.492 8.553 -0.061 RESID 34 (I): N 122.657 122.657 119.163 3.494 RESID 34 (I): HA 4.828 4.828 4.625 0.203 RESID 34 (I): C 173.499 173.499 173.922 -0.423 RESID 34 (I): CA 59.376 59.376 58.615 0.761 RESID 34 (I): CB 42.330 42.330 42.313 0.017 RESID 34 (I): H 8.992 8.992 8.908 0.084 RESID 35 (K): N 124.059 124.059 120.011 4.048 RESID 35 (K): HA 4.445 4.445 4.569 -0.124 RESID 35 (K): C 178.483 178.483 178.223 0.260 RESID 35 (K): CA 56.904 56.904 55.998 0.906 RESID 35 (K): CB 32.287 32.287 33.795 -1.508 RESID 35 (K): H 8.300 8.300 8.356 -0.056 RESID 36 (R): N 117.933 117.933 124.184 -6.251 RESID 36 (R): HA 3.578 3.578 3.952 -0.374 RESID 36 (R): C 175.738 175.738 176.869 -1.131 RESID 36 (R): CA 59.837 59.837 58.060 1.777 RESID 36 (R): CB 29.821 29.821 30.005 -0.184 RESID 36 (R): H 8.100 8.100 9.038 -0.938 RESID 37 (H): N 111.539 111.539 111.913 -0.374 RESID 37 (H): HA 4.770 4.770 4.713 0.057 RESID 37 (H): C 174.708 174.708 174.888 -0.180 RESID 37 (H): CA 55.295 55.295 55.108 0.187 RESID 37 (H): CB 29.599 29.599 30.203 -0.604 RESID 37 (H): H 7.851 7.851 8.275 -0.424 RESID 38 (T): N 121.519 121.519 118.605 2.914 RESID 38 (T): HA 4.535 4.535 4.570 -0.035 RESID 38 (T): C 169.861 169.861 173.096 -3.235 RESID 38 (T): CA 60.631 60.631 60.936 -0.305 RESID 38 (T): CB 70.619 70.619 69.583 1.036 RESID 38 (T): H 7.418 7.418 7.641 -0.223 RESID 39 (P): HA 4.233 4.233 4.590 -0.357 RESID 39 (P): C 178.342 178.342 177.996 0.346 RESID 39 (P): CA 62.694 62.694 62.594 0.099 RESID 39 (P): CB 32.187 32.187 32.597 -0.410 RESID 40 (L): N 122.652 122.652 121.828 0.824 RESID 40 (L): HA 3.763 3.763 3.978 -0.215 RESID 40 (L): C 177.273 177.273 178.474 -1.201 RESID 40 (L): CA 57.410 57.410 56.830 0.581 RESID 40 (L): CB 41.635 41.635 40.583 1.052 RESID 40 (L): H 9.039 9.039 8.262 0.777 RESID 41 (S): N 115.534 115.534 115.744 -0.210 RESID 41 (S): HA 3.911 3.911 3.845 0.066 RESID 41 (S): C 175.944 175.944 176.257 -0.313 RESID 41 (S): CA 62.095 62.095 61.411 0.684 RESID 41 (S): H 8.352 8.352 7.965 0.387 RESID 42 (K): N 119.411 119.411 121.648 -2.237 RESID 42 (K): HA 3.944 3.944 4.040 -0.096 RESID 42 (K): C 179.055 179.055 179.134 -0.079 RESID 42 (K): CA 59.789 59.789 58.528 1.261 RESID 42 (K): CB 32.204 32.204 31.704 0.500 RESID 42 (K): H 7.710 7.710 7.527 0.183 RESID 43 (L): N 122.133 122.133 116.895 5.238 RESID 43 (L): HA 3.560 3.560 4.075 -0.515 RESID 43 (L): C 177.280 177.280 178.594 -1.314 RESID 43 (L): CA 58.004 58.004 57.000 1.004 RESID 43 (L): CB 42.088 42.088 40.630 1.458 RESID 43 (L): H 6.991 6.991 7.286 -0.295 RESID 44 (M): N 119.066 119.066 120.205 -1.139 RESID 44 (M): HA 3.243 3.243 3.484 -0.241 RESID 44 (M): C 177.827 177.827 178.103 -0.276 RESID 44 (M): CA 59.623 59.623 59.289 0.334 RESID 44 (M): CB 32.771 32.771 32.041 0.730 RESID 44 (M): H 8.264 8.264 8.394 -0.130 RESID 45 (K): N 118.638 118.638 117.575 1.063 RESID 45 (K): HA 3.972 3.972 4.177 -0.205 RESID 45 (K): C 178.769 178.769 179.344 -0.575 RESID 45 (K): CA 59.871 59.871 58.539 1.331 RESID 45 (K): CB 32.637 32.637 31.902 0.735 RESID 45 (K): H 8.276 8.276 8.182 0.094 RESID 46 (A): N 121.840 121.840 124.042 -2.202 RESID 46 (A): HA 4.233 4.233 4.089 0.144 RESID 46 (A): C 180.750 180.750 178.843 1.907 RESID 46 (A): CA 55.038 55.038 55.254 -0.216 RESID 46 (A): CB 18.475 18.475 18.219 0.256 RESID 46 (A): H 7.542 7.542 7.746 -0.204 RESID 47 (Y): N 120.288 120.288 120.036 0.252 RESID 47 (Y): HA 4.069 4.069 4.438 -0.369 RESID 47 (Y): C 176.899 176.899 177.385 -0.486 RESID 47 (Y): CA 62.994 62.994 62.044 0.951 RESID 47 (Y): CB 38.197 38.197 38.853 -0.656 RESID 47 (Y): H 8.847 8.847 8.516 0.331 RESID 48 (C): N 117.129 117.129 116.711 0.418 RESID 48 (C): HA 3.754 3.754 4.124 -0.370 RESID 48 (C): C 177.235 177.235 177.461 -0.226 RESID 48 (C): CA 65.706 65.706 61.855 3.851 RESID 48 (C): CB 26.125 26.125 26.780 -0.655 RESID 48 (C): H 8.366 8.366 8.001 0.365 RESID 49 (E): N 118.750 118.750 121.893 -3.143 RESID 49 (E): HA 4.050 4.050 4.110 -0.060 RESID 49 (E): C 179.244 179.244 178.987 0.257 RESID 49 (E): CA 59.146 59.146 59.266 -0.120 RESID 49 (E): CB 29.547 29.547 29.389 0.158 RESID 49 (E): H 8.287 8.287 7.967 0.320 RESID 50 (R): N 119.692 119.692 116.685 3.007 RESID 50 (R): HA 4.045 4.045 4.204 -0.159 RESID 50 (R): C 178.053 178.053 178.414 -0.361 RESID 50 (R): CA 58.720 58.720 58.023 0.697 RESID 50 (R): CB 30.096 30.096 30.205 -0.109 RESID 50 (R): H 8.022 8.022 8.069 -0.047 RESID 51 (Q): N 112.560 112.560 116.940 -4.380 RESID 51 (Q): HA 4.251 4.251 4.319 -0.068 RESID 51 (Q): C 176.189 176.189 176.627 -0.438 RESID 51 (Q): CA 54.707 54.707 54.883 -0.176 RESID 51 (Q): CB 30.485 30.485 28.814 1.671 RESID 51 (Q): H 7.757 7.757 8.066 -0.309 RESID 52 (G): N 109.931 109.931 107.575 2.356 RESID 52 (G): C 174.534 174.534 173.484 1.050 RESID 52 (G): CA 46.763 46.763 45.354 1.409 RESID 52 (G): H 7.717 7.717 7.787 -0.070 RESID 53 (L): N 119.090 119.090 119.882 -0.792 RESID 53 (L): HA 4.665 4.665 4.837 -0.172 RESID 53 (L): C 175.849 175.849 176.292 -0.443 RESID 53 (L): CA 52.898 52.898 53.282 -0.384 RESID 53 (L): CB 45.944 45.944 45.490 0.453 RESID 53 (L): H 8.072 8.072 8.401 -0.329 RESID 54 (S): N 114.717 114.717 116.316 -1.599 RESID 54 (S): HA 4.729 4.729 4.647 0.082 RESID 54 (S): C 175.812 175.812 175.366 0.446 RESID 54 (S): CA 56.303 56.303 56.937 -0.634 RESID 54 (S): CB 64.421 64.421 64.797 -0.376 RESID 54 (S): H 8.528 8.528 8.409 0.119 RESID 55 (M): N 126.367 126.367 123.019 3.348 RESID 55 (M): HA 4.308 4.308 4.205 0.103 RESID 55 (M): C 177.479 177.479 177.045 0.434 RESID 55 (M): CA 57.852 57.852 57.962 -0.110 RESID 55 (M): CB 32.631 32.631 32.098 0.533 RESID 55 (M): H 9.001 9.001 8.975 0.026 RESID 56 (R): N 114.267 114.267 114.539 -0.272 RESID 56 (R): HA 4.269 4.269 4.272 -0.003 RESID 56 (R): C 177.454 177.454 178.140 -0.686 RESID 56 (R): CA 57.480 57.480 57.441 0.039 RESID 56 (R): CB 30.111 30.111 29.746 0.365 RESID 56 (R): H 8.044 8.044 8.237 -0.193 RESID 57 (Q): N 115.692 115.692 116.750 -1.058 RESID 57 (Q): HA 4.440 4.440 4.472 -0.032 RESID 57 (Q): C 175.187 175.187 176.039 -0.852 RESID 57 (Q): CA 55.887 55.887 57.093 -1.206 RESID 57 (Q): CB 31.048 31.048 30.100 0.948 RESID 57 (Q): H 7.825 7.825 7.622 0.203 RESID 58 (I): N 115.269 115.269 113.409 1.860 RESID 58 (I): HA 4.967 4.967 5.360 -0.393 RESID 58 (I): C 174.254 174.254 174.485 -0.231 RESID 58 (I): CA 58.963 58.963 58.640 0.323 RESID 58 (I): CB 41.220 41.220 41.551 -0.331 RESID 58 (I): H 7.330 7.330 7.605 -0.275 RESID 59 (R): N 121.193 121.193 119.164 2.029 RESID 59 (R): HA 4.615 4.615 4.882 -0.267 RESID 59 (R): C 173.710 173.710 174.413 -0.703 RESID 59 (R): CA 53.767 53.767 54.524 -0.757 RESID 59 (R): CB 33.272 33.272 34.171 -0.899 RESID 59 (R): H 8.481 8.481 8.376 0.105 RESID 60 (F): N 120.143 120.143 124.015 -3.872 RESID 60 (F): HA 5.312 5.312 5.048 0.264 RESID 60 (F): C 176.008 176.008 175.293 0.715 RESID 60 (F): CA 56.197 56.197 57.172 -0.975 RESID 60 (F): CB 41.686 41.686 41.044 0.642 RESID 60 (F): H 9.077 9.077 9.357 -0.280 RESID 61 (R): N 121.905 121.905 124.283 -2.378 RESID 61 (R): HA 5.215 5.215 5.106 0.109 RESID 61 (R): C 173.746 173.746 173.639 0.107 RESID 61 (R): CA 54.878 54.878 55.438 -0.560 RESID 61 (R): CB 35.959 35.959 34.912 1.047 RESID 61 (R): H 9.557 9.557 9.070 0.487 RESID 62 (F): N 120.262 120.262 124.864 -4.602 RESID 62 (F): HA 5.322 5.322 4.953 0.369 RESID 62 (F): C 175.229 175.229 174.062 1.167 RESID 62 (F): CA 55.932 55.932 57.770 -1.838 RESID 62 (F): CB 41.890 41.890 43.225 -1.335 RESID 62 (F): H 8.993 8.993 9.324 -0.331 RESID 63 (D): N 132.180 132.180 126.373 5.807 RESID 63 (D): HA 4.010 4.010 3.950 0.060 RESID 63 (D): C 175.892 175.892 176.285 -0.393 RESID 63 (D): CA 54.508 54.508 55.121 -0.613 RESID 63 (D): CB 39.233 39.233 40.171 -0.938 RESID 63 (D): H 9.496 9.496 8.702 0.794 RESID 64 (G): N 102.559 102.559 103.618 -1.059 RESID 64 (G): C 173.980 173.980 174.088 -0.108 RESID 64 (G): CA 45.237 45.237 45.036 0.201 RESID 64 (G): H 8.722 8.722 8.662 0.060 RESID 65 (Q): N 120.799 120.799 119.314 1.485 RESID 65 (Q): HA 4.904 4.904 4.908 -0.004 RESID 65 (Q): C 173.282 173.282 173.291 -0.009 RESID 65 (Q): CA 52.237 52.237 52.143 0.094 RESID 65 (Q): CB 30.021 30.021 29.476 0.545 RESID 65 (Q): H 7.878 7.878 7.858 0.020 RESID 66 (P): HA 4.691 4.691 4.821 -0.130 RESID 66 (P): C 176.295 176.295 176.473 -0.178 RESID 66 (P): CA 63.299 63.299 62.762 0.537 RESID 66 (P): CB 32.410 32.410 32.574 -0.164 RESID 67 (I): N 119.571 119.571 118.954 0.617 RESID 67 (I): HA 4.399 4.399 4.593 -0.194 RESID 67 (I): C 175.006 175.006 174.364 0.642 RESID 67 (I): CA 60.322 60.322 59.497 0.825 RESID 67 (I): CB 40.314 40.314 40.820 -0.506 RESID 67 (I): H 7.914 7.914 8.651 -0.737 RESID 68 (N): N 123.953 123.953 117.562 6.391 RESID 68 (N): HA 4.976 4.976 5.025 -0.049 RESID 68 (N): C 175.971 175.971 175.971 0.000 RESID 68 (N): CA 51.994 51.994 51.463 0.531 RESID 68 (N): CB 41.074 41.074 40.915 0.159 RESID 68 (N): H 9.208 9.208 8.082 1.126 RESID 69 (E): N 120.143 120.143 118.397 1.746 RESID 69 (E): HA 3.741 3.741 3.902 -0.161 RESID 69 (E): C 175.838 175.838 176.779 -0.941 RESID 69 (E): CA 59.799 59.799 58.734 1.065 RESID 69 (E): CB 30.629 30.629 29.350 1.279 RESID 69 (E): H 9.077 9.077 8.855 0.222 RESID 70 (T): N 102.126 102.126 111.212 -9.086 RESID 70 (T): HA 4.158 4.158 4.314 -0.156 RESID 70 (T): C 175.613 175.613 173.943 1.670 RESID 70 (T): CA 61.574 61.574 61.157 0.417 RESID 70 (T): CB 69.309 69.309 68.220 1.089 RESID 70 (T): H 7.237 7.237 7.743 -0.506 RESID 71 (D): N 123.257 123.257 121.682 1.575 RESID 71 (D): HA 4.723 4.723 4.775 -0.052 RESID 71 (D): C 175.050 175.050 174.821 0.229 RESID 71 (D): CA 55.242 55.242 53.328 1.913 RESID 71 (D): CB 42.034 42.034 42.612 -0.578 RESID 71 (D): H 7.545 7.545 7.752 -0.207 RESID 72 (T): N 108.703 108.703 108.554 0.149 RESID 72 (T): HA 5.040 5.040 4.761 0.279 RESID 72 (T): C 173.366 173.366 174.184 -0.818 RESID 72 (T): CA 57.480 57.480 58.087 -0.607 RESID 72 (T): CB 69.394 69.394 71.003 -1.609 RESID 72 (T): H 7.416 7.416 8.077 -0.661 RESID 73 (P): HA 4.207 4.207 4.217 -0.010 RESID 73 (P): C 178.772 178.772 177.098 1.674 RESID 73 (P): CA 65.600 65.600 64.787 0.812 RESID 73 (P): CB 32.155 32.155 31.576 0.579 RESID 74 (A): N 116.924 116.924 119.900 -2.976 RESID 74 (A): HA 4.028 4.028 4.225 -0.197 RESID 74 (A): C 181.479 181.479 178.979 2.500 RESID 74 (A): CA 54.630 54.630 53.298 1.332 RESID 74 (A): CB 18.428 18.428 18.403 0.025 RESID 74 (A): H 8.296 8.296 8.057 0.239 RESID 75 (Q): N 120.198 120.198 118.769 1.429 RESID 75 (Q): HA 3.989 3.989 4.194 -0.205 RESID 75 (Q): C 177.971 177.971 177.899 0.072 RESID 75 (Q): CA 58.460 58.460 57.999 0.461 RESID 75 (Q): CB 28.722 28.722 29.319 -0.597 RESID 75 (Q): H 7.978 7.978 7.640 0.338 RESID 76 (L): N 116.933 116.933 113.331 3.602 RESID 76 (L): HA 4.327 4.327 4.613 -0.286 RESID 76 (L): C 174.709 174.709 175.677 -0.968 RESID 76 (L): CA 54.373 54.373 54.138 0.235 RESID 76 (L): CB 42.176 42.176 42.166 0.010 RESID 76 (L): H 7.407 7.407 7.503 -0.096 RESID 77 (E): N 114.084 114.084 116.282 -2.198 RESID 77 (E): HA 3.802 3.802 3.902 -0.100 RESID 77 (E): C 176.036 176.036 175.307 0.729 RESID 77 (E): CA 57.246 57.246 56.924 0.322 RESID 77 (E): CB 26.480 26.480 27.287 -0.807 RESID 77 (E): H 7.692 7.692 7.595 0.097 RESID 78 (M): N 116.523 116.523 120.553 -4.030 RESID 78 (M): HA 4.210 4.210 4.455 -0.245 RESID 78 (M): C 175.182 175.182 175.667 -0.485 RESID 78 (M): CA 56.863 56.863 55.997 0.866 RESID 78 (M): CB 34.776 34.776 33.905 0.871 RESID 78 (M): H 7.794 7.794 8.378 -0.584 RESID 79 (E): N 121.947 121.947 123.964 -2.017 RESID 79 (E): HA 4.491 4.491 4.493 -0.002 RESID 79 (E): C 174.576 174.576 175.630 -1.054 RESID 79 (E): CA 53.549 53.549 54.716 -1.167 RESID 79 (E): CB 33.202 33.202 31.335 1.867 RESID 79 (E): H 9.387 9.387 8.680 0.707 RESID 80 (D): N 118.098 118.098 119.543 -1.445 RESID 80 (D): HA 4.526 4.526 4.585 -0.059 RESID 80 (D): C 177.424 177.424 176.458 0.966 RESID 80 (D): CA 56.902 56.902 54.710 2.192 RESID 80 (D): CB 41.911 41.911 41.368 0.543 RESID 80 (D): H 8.471 8.471 8.394 0.077 RESID 81 (E): N 116.425 116.425 116.516 -0.091 RESID 81 (E): HA 3.713 3.713 3.830 -0.117 RESID 81 (E): C 175.549 175.549 175.314 0.235 RESID 81 (E): CA 58.291 58.291 57.904 0.387 RESID 81 (E): CB 26.258 26.258 28.868 -2.610 RESID 81 (E): H 9.510 9.510 8.871 0.639 RESID 82 (D): N 120.671 120.671 118.798 1.873 RESID 82 (D): HA 4.866 4.866 4.744 0.122 RESID 82 (D): C 174.496 174.496 175.138 -0.642 RESID 82 (D): CA 55.881 55.881 54.798 1.083 RESID 82 (D): CB 42.038 42.038 43.014 -0.976 RESID 82 (D): H 8.025 8.025 7.687 0.338 RESID 83 (T): N 113.661 113.661 116.054 -2.393 RESID 83 (T): HA 5.183 5.183 5.441 -0.258 RESID 83 (T): C 174.030 174.030 174.272 -0.242 RESID 83 (T): CA 62.228 62.228 61.502 0.726 RESID 83 (T): CB 71.495 71.495 70.883 0.612 RESID 83 (T): H 8.430 8.430 8.369 0.061 RESID 84 (I): N 127.249 127.249 125.964 1.285 RESID 84 (I): HA 4.548 4.548 4.415 0.133 RESID 84 (I): C 173.653 173.653 174.324 -0.671 RESID 84 (I): CA 60.477 60.477 60.294 0.183 RESID 84 (I): CB 40.992 40.992 40.042 0.950 RESID 84 (I): H 9.469 9.469 9.242 0.227 RESID 85 (D): N 126.432 126.432 128.191 -1.759 RESID 85 (D): HA 5.306 5.306 5.122 0.184 RESID 85 (D): C 174.862 174.862 175.239 -0.377 RESID 85 (D): CA 54.132 54.132 53.976 0.156 RESID 85 (D): CB 44.907 44.907 42.160 2.747 RESID 85 (D): H 9.018 9.018 8.867 0.151 RESID 86 (V): N 118.699 118.699 122.568 -3.869 RESID 86 (V): HA 4.692 4.692 4.808 -0.116 RESID 86 (V): C 174.851 174.851 174.188 0.663 RESID 86 (V): CA 60.109 60.109 60.632 -0.523 RESID 86 (V): CB 34.234 34.234 33.765 0.469 RESID 86 (V): H 7.797 7.797 8.178 -0.381 RESID 87 (F): N 124.649 124.649 125.150 -0.501 RESID 87 (F): HA 4.696 4.696 4.913 -0.217 RESID 87 (F): C 174.190 174.190 174.224 -0.034 RESID 87 (F): CA 56.195 56.195 56.511 -0.316 RESID 87 (F): CB 42.049 42.049 42.910 -0.861 RESID 87 (F): H 8.671 8.671 8.723 -0.052 RESID 88 (Q): N 121.567 121.567 120.367 1.200 RESID 88 (Q): HA 4.624 4.624 5.005 -0.381 RESID 88 (Q): C 175.350 175.350 175.805 -0.455 RESID 88 (Q): CA 55.415 55.415 54.824 0.591 RESID 88 (Q): CB 29.947 29.947 29.922 0.025 RESID 88 (Q): H 8.655 8.655 8.874 -0.219 RESID 89 (Q): N 123.164 123.164 126.476 -3.312 RESID 89 (Q): HA 4.313 4.313 4.603 -0.290 RESID 89 (Q): C 175.364 175.364 174.820 0.544 RESID 89 (Q): CA 55.713 55.713 54.463 1.250 RESID 89 (Q): CB 29.759 29.759 28.595 1.164 RESID 89 (Q): H 8.347 8.347 8.439 -0.092 RESID 90 (Q): N 123.131 123.131 122.812 0.319 RESID 90 (Q): HA 4.255 4.255 4.580 -0.325 RESID 90 (Q): C 176.156 176.156 176.284 -0.128 RESID 90 (Q): CA 56.220 56.220 55.288 0.932 RESID 90 (Q): CB 29.587 29.587 31.096 -1.509 RESID 90 (Q): H 8.705 8.705 8.380 0.325 RESID 91 (T): N 115.767 115.767 117.378 -1.611 RESID 91 (T): HA 4.355 4.355 4.276 0.079 RESID 91 (T): C 174.980 174.980 175.064 -0.084 RESID 91 (T): CA 62.013 62.013 63.324 -1.311 RESID 91 (T): CB 69.846 69.846 69.436 0.410 RESID 91 (T): H 8.359 8.359 8.483 -0.124 RESID 92 (G): N 111.903 111.903 107.952 3.951 RESID 92 (G): C 173.616 173.616 173.020 0.596 RESID 92 (G): CA 45.293 45.293 45.195 0.098 RESID 92 (G): H 8.527 8.527 8.502 0.025 N HA C CA CB H RESID 3 (D): 0.857 -0.116 0.287 -0.001 -0.060 0.017 RESID 4 (E): 2.046 0.207 0.185 -1.022 2.222 -0.350 RESID 5 (K): 6.577 0.002 0.404 -2.728 -0.664 0.268 RESID 6 (P): ----- -0.110 0.238 0.403 0.209 ----- RESID 7 (K): -2.042 -0.330 1.293 1.332 0.830 -0.015 RESID 8 (E): 1.372 0.120 -0.219 -0.821 1.549 0.333 RESID 9 (G): -1.353 ----- 0.116 0.154 ----- 0.076 RESID 10 (V): -3.362 -0.237 0.964 0.468 -0.253 0.074 RESID 11 (K): 1.036 -0.271 1.239 0.522 -0.339 0.118 RESID 12 (T): 0.585 -0.152 0.818 -0.346 -0.074 0.058 RESID 13 (E): 1.615 -0.288 1.048 0.351 0.019 0.022 RESID 14 (N): 0.583 0.068 0.931 -0.073 -0.911 0.722 RESID 15 (N): -3.234 -0.243 0.474 1.330 -0.684 -0.045 RESID 16 (D): -6.268 -0.053 0.850 -0.042 0.912 -0.504 RESID 17 (H): -3.060 -0.346 1.353 2.886 -0.675 0.218 RESID 18 (I): 1.267 0.056 -1.510 0.680 0.397 0.117 RESID 19 (N): 2.952 0.087 -0.025 -0.346 0.026 0.538 RESID 20 (L): 0.972 0.340 0.663 -1.262 1.027 -0.313 RESID 21 (K): -3.964 -0.285 0.428 0.055 -1.455 -0.642 RESID 22 (V): -3.233 0.489 1.569 0.476 -0.666 -0.211 RESID 23 (A): 3.274 0.142 1.061 0.437 -1.244 0.266 RESID 24 (G): -0.373 ----- 0.874 0.322 ----- -0.441 RESID 25 (Q): -1.533 0.156 -0.959 0.388 0.516 0.571 RESID 26 (D): -1.578 -0.056 -0.377 -0.717 -0.827 0.259 RESID 27 (G): 2.141 ----- -0.172 -0.043 ----- -0.028 RESID 28 (S): -0.610 -0.195 1.209 -0.604 -0.369 0.077 RESID 29 (V): -3.160 -0.398 1.143 1.157 -0.308 0.272 RESID 30 (V): -0.122 -0.110 0.701 0.288 -2.089 -0.675 RESID 31 (Q): 3.636 0.587 0.603 0.549 0.104 0.377 RESID 32 (F): -3.022 -0.261 -0.831 1.185 1.717 0.351 RESID 33 (K): -0.394 0.273 0.885 -0.330 -0.218 -0.061 RESID 34 (I): 3.494 0.203 -0.423 0.761 0.017 0.084 RESID 35 (K): 4.048 -0.124 0.260 0.906 -1.508 -0.056 RESID 36 (R): -6.251 -0.374 -1.131 1.777 -0.184 -0.938 RESID 37 (H): -0.374 0.057 -0.180 0.187 -0.604 -0.424 RESID 38 (T): 2.914 -0.035 -3.235 -0.305 1.036 -0.223 RESID 39 (P): ----- -0.357 0.346 0.099 -0.410 ----- RESID 40 (L): 0.824 -0.215 -1.201 0.581 1.052 0.777 RESID 41 (S): -0.210 0.066 -0.313 0.684 ----- 0.387 RESID 42 (K): -2.237 -0.096 -0.079 1.261 0.500 0.183 RESID 43 (L): 5.238 -0.515 -1.314 1.004 1.458 -0.295 RESID 44 (M): -1.139 -0.241 -0.276 0.334 0.730 -0.130 RESID 45 (K): 1.063 -0.205 -0.575 1.331 0.735 0.094 RESID 46 (A): -2.202 0.144 1.907 -0.216 0.256 -0.204 RESID 47 (Y): 0.252 -0.369 -0.486 0.951 -0.656 0.331 RESID 48 (C): 0.418 -0.370 -0.226 3.851 -0.655 0.365 RESID 49 (E): -3.143 -0.060 0.257 -0.120 0.158 0.320 RESID 50 (R): 3.007 -0.159 -0.361 0.697 -0.109 -0.047 RESID 51 (Q): -4.380 -0.068 -0.438 -0.176 1.671 -0.309 RESID 52 (G): 2.356 ----- 1.050 1.409 ----- -0.070 RESID 53 (L): -0.792 -0.172 -0.443 -0.384 0.453 -0.329 RESID 54 (S): -1.599 0.082 0.446 -0.634 -0.376 0.119 RESID 55 (M): 3.348 0.103 0.434 -0.110 0.533 0.026 RESID 56 (R): -0.272 -0.003 -0.686 0.039 0.365 -0.193 RESID 57 (Q): -1.058 -0.032 -0.852 -1.206 0.948 0.203 RESID 58 (I): 1.860 -0.393 -0.231 0.323 -0.331 -0.275 RESID 59 (R): 2.029 -0.267 -0.703 -0.757 -0.899 0.105 RESID 60 (F): -3.872 0.264 0.715 -0.975 0.642 -0.280 RESID 61 (R): -2.378 0.109 0.107 -0.560 1.047 0.487 RESID 62 (F): -4.602 0.369 1.167 -1.838 -1.335 -0.331 RESID 63 (D): 5.807 0.060 -0.393 -0.613 -0.938 0.794 RESID 64 (G): -1.059 ----- -0.108 0.201 ----- 0.060 RESID 65 (Q): 1.485 -0.004 -0.009 0.094 0.545 0.020 RESID 66 (P): ----- -0.130 -0.178 0.537 -0.164 ----- RESID 67 (I): 0.617 -0.194 0.642 0.825 -0.506 -0.737 RESID 68 (N): 6.391 -0.049 0.000 0.531 0.159 1.126 RESID 69 (E): 1.746 -0.161 -0.941 1.065 1.279 0.222 RESID 70 (T): -9.086 -0.156 1.670 0.417 1.089 -0.506 RESID 71 (D): 1.575 -0.052 0.229 1.913 -0.578 -0.207 RESID 72 (T): 0.149 0.279 -0.818 -0.607 -1.609 -0.661 RESID 73 (P): ----- -0.010 1.674 0.812 0.579 ----- RESID 74 (A): -2.976 -0.197 2.500 1.332 0.025 0.239 RESID 75 (Q): 1.429 -0.205 0.072 0.461 -0.597 0.338 RESID 76 (L): 3.602 -0.286 -0.968 0.235 0.010 -0.096 RESID 77 (E): -2.198 -0.100 0.729 0.322 -0.807 0.097 RESID 78 (M): -4.030 -0.245 -0.485 0.866 0.871 -0.584 RESID 79 (E): -2.017 -0.002 -1.054 -1.167 1.867 0.707 RESID 80 (D): -1.445 -0.059 0.966 2.192 0.543 0.077 RESID 81 (E): -0.091 -0.117 0.235 0.387 -2.610 0.639 RESID 82 (D): 1.873 0.122 -0.642 1.083 -0.976 0.338 RESID 83 (T): -2.393 -0.258 -0.242 0.726 0.612 0.061 RESID 84 (I): 1.285 0.133 -0.671 0.183 0.950 0.227 RESID 85 (D): -1.759 0.184 -0.377 0.156 2.747 0.151 RESID 86 (V): -3.869 -0.116 0.663 -0.523 0.469 -0.381 RESID 87 (F): -0.501 -0.217 -0.034 -0.316 -0.861 -0.052 RESID 88 (Q): 1.200 -0.381 -0.455 0.591 0.025 -0.219 RESID 89 (Q): -3.312 -0.290 0.544 1.250 1.164 -0.092 RESID 90 (Q): 0.319 -0.325 -0.128 0.932 -1.509 0.325 RESID 91 (T): -1.611 0.079 -0.084 -1.311 0.410 -0.124 RESID 92 (G): 3.951 ----- 0.596 0.098 ----- 0.025 DATA CS_STAT_INFO N RMS: 2.886 ppm Count: 87 Average Difference: 0.194 +/- 2.896 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 97 Average Difference: 0.056 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.874 ppm Count: 91 Average Difference: -0.122 +/- 0.870 ppm DATA CS_STAT_INFO CA RMS: 0.984 ppm Count: 91 Average Difference: -0.290 +/- 0.945 ppm DATA CS_STAT_INFO CB RMS: 0.962 ppm Count: 84 Average Difference: -0.067 +/- 0.966 ppm DATA CS_STAT_INFO HN RMS: 0.370 ppm Count: 87 Average Difference: -0.030 +/- 0.371 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.357 124.357 122.716 1.641 RESID 2 (A): HA 4.216 4.216 4.579 -0.363 RESID 2 (A): C 177.451 177.451 176.616 0.835 RESID 2 (A): CA 52.851 52.851 51.784 1.067 RESID 2 (A): CB 19.301 19.301 19.379 -0.078 RESID 2 (A): H 8.017 8.017 7.996 0.021 RESID 3 (D): N 119.185 119.185 119.211 -0.026 RESID 3 (D): HA 4.542 4.542 4.728 -0.186 RESID 3 (D): C 176.037 176.037 175.490 0.547 RESID 3 (D): CA 54.302 54.302 54.384 -0.082 RESID 3 (D): CB 41.156 41.156 40.626 0.530 RESID 3 (D): H 8.240 8.240 8.271 -0.031 RESID 4 (E): N 121.096 121.096 120.085 1.011 RESID 4 (E): HA 4.231 4.231 4.440 -0.209 RESID 4 (E): C 176.194 176.194 175.219 0.975 RESID 4 (E): CA 56.263 56.263 55.756 0.507 RESID 4 (E): CB 30.430 30.430 30.967 -0.537 RESID 4 (E): H 8.208 8.208 7.591 0.617 RESID 5 (K): N 123.984 123.984 120.951 3.033 RESID 5 (K): HA 4.385 4.385 4.153 0.232 RESID 5 (K): C 174.358 174.358 174.198 0.160 RESID 5 (K): CA 54.128 54.128 56.224 -2.096 RESID 5 (K): CB 32.221 32.221 31.053 1.168 RESID 5 (K): H 8.327 8.327 8.556 -0.229 RESID 6 (P): HA 4.381 4.381 4.522 -0.141 RESID 6 (P): C 176.951 176.951 176.538 0.413 RESID 6 (P): CA 63.660 63.660 62.796 0.864 RESID 6 (P): CB 32.022 32.022 32.063 -0.042 RESID 7 (K): N 122.482 122.482 124.540 -2.058 RESID 7 (K): HA 4.222 4.222 4.445 -0.223 RESID 7 (K): C 176.743 176.743 176.203 0.540 RESID 7 (K): CA 56.395 56.395 56.514 -0.119 RESID 7 (K): CB 32.923 32.923 32.733 0.191 RESID 7 (K): H 8.534 8.534 8.797 -0.263 RESID 8 (E): N 122.135 122.135 119.410 2.725 RESID 8 (E): HA 4.228 4.228 4.525 -0.297 RESID 8 (E): C 176.850 176.850 176.433 0.417 RESID 8 (E): CA 56.473 56.473 55.649 0.824 RESID 8 (E): CB 30.307 30.307 31.273 -0.966 RESID 8 (E): H 8.496 8.496 7.615 0.881 RESID 9 (G): N 110.369 110.369 108.655 1.714 RESID 9 (G): C 173.903 173.903 173.342 0.561 RESID 9 (G): CA 45.244 45.244 45.129 0.115 RESID 9 (G): H 8.479 8.479 8.273 0.206 RESID 10 (V): N 119.650 119.650 121.330 -1.680 RESID 10 (V): HA 4.066 4.066 4.285 -0.219 RESID 10 (V): C 176.228 176.228 175.236 0.992 RESID 10 (V): CA 62.286 62.286 61.841 0.445 RESID 10 (V): CB 32.727 32.727 32.455 0.272 RESID 10 (V): H 7.990 7.990 7.857 0.133 RESID 11 (K): N 126.003 126.003 128.591 -2.588 RESID 11 (K): HA 4.389 4.389 4.624 -0.235 RESID 11 (K): C 176.694 176.694 175.307 1.387 RESID 11 (K): CA 56.141 56.141 55.858 0.283 RESID 11 (K): CB 32.958 32.958 31.491 1.467 RESID 11 (K): H 8.543 8.543 8.768 -0.225 RESID 12 (T): N 116.466 116.466 117.705 -1.239 RESID 12 (T): HA 4.262 4.262 4.383 -0.121 RESID 12 (T): C 174.495 174.495 173.949 0.546 RESID 12 (T): CA 61.914 61.914 62.991 -1.077 RESID 12 (T): CB 69.737 69.737 70.028 -0.290 RESID 12 (T): H 8.269 8.269 8.609 -0.340 RESID 13 (E): N 123.263 123.263 122.345 0.918 RESID 13 (E): HA 4.260 4.260 4.662 -0.402 RESID 13 (E): C 175.984 175.984 174.996 0.988 RESID 13 (E): CA 56.475 56.475 55.424 1.051 RESID 13 (E): CB 30.476 30.476 31.871 -1.395 RESID 13 (E): H 8.520 8.520 8.213 0.307 RESID 14 (N): N 120.049 120.049 123.628 -3.579 RESID 14 (N): HA 4.922 4.922 4.782 0.140 RESID 14 (N): C 174.762 174.762 174.996 -0.234 RESID 14 (N): CA 52.976 52.976 52.815 0.161 RESID 14 (N): CB 38.747 38.747 39.224 -0.477 RESID 14 (N): H 8.544 8.544 8.429 0.115 RESID 15 (N): N 120.520 120.520 115.380 5.140 RESID 15 (N): HA 4.638 4.638 4.806 -0.168 RESID 15 (N): C 174.866 174.866 174.165 0.701 RESID 15 (N): CA 53.310 53.310 52.182 1.128 RESID 15 (N): CB 39.038 39.038 40.536 -1.498 RESID 15 (N): H 8.640 8.640 8.489 0.151 RESID 16 (D): N 119.777 119.777 120.831 -1.054 RESID 16 (D): HA 4.560 4.560 4.690 -0.130 RESID 16 (D): C 175.853 175.853 175.319 0.534 RESID 16 (D): CA 54.473 54.473 54.661 -0.188 RESID 16 (D): CB 40.958 40.958 39.466 1.492 RESID 16 (D): H 8.351 8.351 8.803 -0.452 RESID 17 (H): N 117.026 117.026 119.352 -2.326 RESID 17 (H): HA 4.814 4.814 5.355 -0.541 RESID 17 (H): C 174.959 174.959 173.453 1.506 RESID 17 (H): CA 57.197 57.197 54.208 2.989 RESID 17 (H): CB 32.020 32.020 32.579 -0.559 RESID 17 (H): H 8.181 8.181 7.993 0.188 RESID 18 (I): N 117.742 117.742 116.471 1.271 RESID 18 (I): HA 4.597 4.597 4.608 -0.011 RESID 18 (I): C 172.756 172.756 174.260 -1.504 RESID 18 (I): CA 59.776 59.776 58.952 0.825 RESID 18 (I): CB 42.222 42.222 42.173 0.049 RESID 18 (I): H 9.123 9.123 9.086 0.037 RESID 19 (N): N 122.452 122.452 119.692 2.760 RESID 19 (N): HA 5.438 5.438 5.306 0.132 RESID 19 (N): C 174.654 174.654 174.376 0.278 RESID 19 (N): CA 52.270 52.270 52.431 -0.161 RESID 19 (N): CB 40.286 40.286 39.573 0.713 RESID 19 (N): H 8.999 8.999 8.498 0.501 RESID 20 (L): N 123.320 123.320 125.749 -2.429 RESID 20 (L): HA 5.076 5.076 4.935 0.141 RESID 20 (L): C 175.761 175.761 175.755 0.006 RESID 20 (L): CA 52.915 52.915 53.903 -0.987 RESID 20 (L): CB 46.773 46.773 44.099 2.674 RESID 20 (L): H 9.035 9.035 9.390 -0.355 RESID 21 (K): N 120.598 120.598 125.000 -4.402 RESID 21 (K): HA 4.879 4.879 5.077 -0.198 RESID 21 (K): C 175.198 175.198 174.947 0.251 RESID 21 (K): CA 55.039 55.039 54.938 0.101 RESID 21 (K): CB 34.531 34.531 35.703 -1.172 RESID 21 (K): H 8.638 8.638 9.353 -0.715 RESID 22 (V): N 121.555 121.555 123.852 -2.297 RESID 22 (V): HA 4.888 4.888 4.292 0.596 RESID 22 (V): C 175.437 175.437 173.795 1.642 RESID 22 (V): CA 61.217 61.217 61.322 -0.105 RESID 22 (V): CB 32.552 32.552 33.632 -1.080 RESID 22 (V): H 9.184 9.184 9.159 0.025 RESID 23 (A): N 133.027 133.027 129.519 3.508 RESID 23 (A): HA 5.249 5.249 5.150 0.099 RESID 23 (A): C 176.917 176.917 175.870 1.047 RESID 23 (A): CA 50.781 50.781 50.332 0.449 RESID 23 (A): CB 21.085 21.085 22.280 -1.195 RESID 23 (A): H 9.295 9.295 8.993 0.302 RESID 24 (G): N 109.945 109.945 110.195 -0.250 RESID 24 (G): C 175.915 175.915 175.019 0.896 RESID 24 (G): CA 43.805 43.805 43.542 0.263 RESID 24 (G): H 8.617 8.617 8.857 -0.240 RESID 25 (Q): N 120.801 120.801 122.663 -1.862 RESID 25 (Q): HA 4.149 4.149 4.013 0.136 RESID 25 (Q): C 175.932 175.932 176.788 -0.856 RESID 25 (Q): CA 57.766 57.766 57.381 0.385 RESID 25 (Q): CB 28.730 28.730 28.117 0.612 RESID 25 (Q): H 9.023 9.023 8.276 0.747 RESID 26 (D): N 116.965 116.965 118.903 -1.938 RESID 26 (D): HA 4.492 4.492 4.504 -0.012 RESID 26 (D): C 176.827 176.827 177.361 -0.534 RESID 26 (D): CA 53.178 53.178 54.149 -0.971 RESID 26 (D): CB 40.072 40.072 41.020 -0.948 RESID 26 (D): H 8.293 8.293 8.012 0.281 RESID 27 (G): N 108.378 108.378 106.105 2.273 RESID 27 (G): C 174.270 174.270 174.498 -0.228 RESID 27 (G): CA 45.234 45.234 45.200 0.034 RESID 27 (G): H 7.894 7.894 7.968 -0.074 RESID 28 (S): N 116.942 116.942 118.191 -1.249 RESID 28 (S): HA 4.325 4.325 4.580 -0.255 RESID 28 (S): C 174.488 174.488 173.467 1.021 RESID 28 (S): CA 58.470 58.470 58.943 -0.473 RESID 28 (S): CB 63.794 63.794 63.627 0.167 RESID 28 (S): H 8.016 8.016 7.936 0.080 RESID 29 (V): N 122.579 122.579 126.526 -3.947 RESID 29 (V): HA 4.949 4.949 5.423 -0.474 RESID 29 (V): C 175.460 175.460 174.129 1.331 RESID 29 (V): CA 61.963 61.963 60.310 1.653 RESID 29 (V): CB 35.098 35.098 35.224 -0.126 RESID 29 (V): H 8.596 8.596 8.107 0.489 RESID 30 (V): N 127.346 127.346 127.418 -0.072 RESID 30 (V): HA 4.338 4.338 4.434 -0.096 RESID 30 (V): C 174.278 174.278 173.644 0.634 RESID 30 (V): CA 60.940 60.940 60.627 0.313 RESID 30 (V): CB 34.937 34.937 36.779 -1.842 RESID 30 (V): H 8.616 8.616 9.263 -0.647 RESID 31 (Q): N 125.275 125.275 121.626 3.649 RESID 31 (Q): HA 5.187 5.187 4.512 0.675 RESID 31 (Q): C 174.809 174.809 174.163 0.646 RESID 31 (Q): CA 55.144 55.144 54.507 0.637 RESID 31 (Q): CB 31.136 31.136 30.979 0.157 RESID 31 (Q): H 8.509 8.509 8.109 0.400 RESID 32 (F): N 121.076 121.076 123.972 -2.896 RESID 32 (F): HA 4.691 4.691 4.799 -0.108 RESID 32 (F): C 173.581 173.581 174.171 -0.590 RESID 32 (F): CA 57.443 57.443 56.924 0.519 RESID 32 (F): CB 44.791 44.791 42.696 2.095 RESID 32 (F): H 9.092 9.092 8.967 0.125 RESID 33 (K): N 122.799 122.799 124.038 -1.239 RESID 33 (K): HA 5.322 5.322 5.150 0.172 RESID 33 (K): C 176.085 176.085 175.821 0.264 RESID 33 (K): CA 55.498 55.498 55.888 -0.390 RESID 33 (K): CB 33.944 33.944 33.472 0.472 RESID 33 (K): H 8.492 8.492 8.638 -0.146 RESID 34 (I): N 122.657 122.657 118.803 3.854 RESID 34 (I): HA 4.828 4.828 4.595 0.233 RESID 34 (I): C 173.499 173.499 174.079 -0.580 RESID 34 (I): CA 59.376 59.376 58.516 0.860 RESID 34 (I): CB 42.330 42.330 42.133 0.197 RESID 34 (I): H 8.992 8.992 8.816 0.176 RESID 35 (K): N 124.059 124.059 120.453 3.606 RESID 35 (K): HA 4.445 4.445 4.506 -0.061 RESID 35 (K): C 178.483 178.483 178.165 0.318 RESID 35 (K): CA 56.904 56.904 56.372 0.532 RESID 35 (K): CB 32.287 32.287 33.489 -1.202 RESID 35 (K): H 8.300 8.300 8.412 -0.112 RESID 36 (R): N 117.933 117.933 125.017 -7.084 RESID 36 (R): HA 3.578 3.578 4.023 -0.445 RESID 36 (R): C 175.738 175.738 176.864 -1.126 RESID 36 (R): CA 59.837 59.837 58.486 1.351 RESID 36 (R): CB 29.821 29.821 30.248 -0.427 RESID 36 (R): H 8.100 8.100 9.183 -1.083 RESID 37 (H): N 111.539 111.539 113.214 -1.675 RESID 37 (H): HA 4.770 4.770 4.668 0.102 RESID 37 (H): C 174.708 174.708 174.950 -0.242 RESID 37 (H): CA 55.295 55.295 56.010 -0.715 RESID 37 (H): CB 29.599 29.599 30.165 -0.566 RESID 37 (H): H 7.851 7.851 8.427 -0.576 RESID 38 (T): N 121.519 121.519 119.779 1.740 RESID 38 (T): HA 4.535 4.535 4.500 0.035 RESID 38 (T): C 169.861 169.861 172.825 -2.964 RESID 38 (T): CA 60.631 60.631 61.051 -0.420 RESID 38 (T): CB 70.619 70.619 69.616 1.003 RESID 38 (T): H 7.418 7.418 7.694 -0.276 RESID 39 (P): HA 4.233 4.233 4.458 -0.225 RESID 39 (P): C 178.342 178.342 177.752 0.590 RESID 39 (P): CA 62.694 62.694 62.647 0.047 RESID 39 (P): CB 32.187 32.187 32.489 -0.302 RESID 40 (L): N 122.652 122.652 121.896 0.756 RESID 40 (L): HA 3.763 3.763 3.975 -0.212 RESID 40 (L): C 177.273 177.273 178.465 -1.192 RESID 40 (L): CA 57.410 57.410 56.759 0.651 RESID 40 (L): CB 41.635 41.635 40.571 1.064 RESID 40 (L): H 9.039 9.039 8.498 0.541 RESID 41 (S): N 115.534 115.534 116.055 -0.521 RESID 41 (S): HA 3.911 3.911 3.820 0.091 RESID 41 (S): C 175.944 175.944 176.212 -0.268 RESID 41 (S): CA 62.095 62.095 61.493 0.602 RESID 41 (S): H 8.352 8.352 7.854 0.498 RESID 42 (K): N 119.411 119.411 121.559 -2.148 RESID 42 (K): HA 3.944 3.944 4.015 -0.071 RESID 42 (K): C 179.055 179.055 178.919 0.136 RESID 42 (K): CA 59.789 59.789 59.036 0.753 RESID 42 (K): CB 32.204 32.204 32.119 0.085 RESID 42 (K): H 7.710 7.710 7.436 0.274 RESID 43 (L): N 122.133 122.133 117.211 4.922 RESID 43 (L): HA 3.560 3.560 3.789 -0.229 RESID 43 (L): C 177.280 177.280 178.705 -1.425 RESID 43 (L): CA 58.004 58.004 56.878 1.126 RESID 43 (L): CB 42.088 42.088 40.469 1.619 RESID 43 (L): H 6.991 6.991 7.338 -0.347 RESID 44 (M): N 119.066 119.066 120.887 -1.821 RESID 44 (M): HA 3.243 3.243 3.250 -0.007 RESID 44 (M): C 177.827 177.827 178.487 -0.660 RESID 44 (M): CA 59.623 59.623 59.114 0.509 RESID 44 (M): CB 32.771 32.771 31.543 1.228 RESID 44 (M): H 8.264 8.264 8.468 -0.204 RESID 45 (K): N 118.638 118.638 118.689 -0.051 RESID 45 (K): HA 3.972 3.972 4.210 -0.238 RESID 45 (K): C 178.769 178.769 178.932 -0.163 RESID 45 (K): CA 59.871 59.871 58.978 0.893 RESID 45 (K): CB 32.637 32.637 31.761 0.876 RESID 45 (K): H 8.276 8.276 7.750 0.526 RESID 46 (A): N 121.840 121.840 124.267 -2.427 RESID 46 (A): HA 4.233 4.233 4.161 0.072 RESID 46 (A): C 180.750 180.750 179.292 1.458 RESID 46 (A): CA 55.038 55.038 54.971 0.067 RESID 46 (A): CB 18.475 18.475 18.313 0.162 RESID 46 (A): H 7.542 7.542 7.567 -0.025 RESID 47 (Y): N 120.288 120.288 119.508 0.780 RESID 47 (Y): HA 4.069 4.069 4.414 -0.345 RESID 47 (Y): C 176.899 176.899 177.608 -0.709 RESID 47 (Y): CA 62.994 62.994 62.070 0.924 RESID 47 (Y): CB 38.197 38.197 38.639 -0.442 RESID 47 (Y): H 8.847 8.847 8.320 0.527 RESID 48 (C): N 117.129 117.129 117.240 -0.111 RESID 48 (C): HA 3.754 3.754 3.873 -0.119 RESID 48 (C): C 177.235 177.235 177.159 0.076 RESID 48 (C): CA 65.706 65.706 64.358 1.348 RESID 48 (C): CB 26.125 26.125 27.563 -1.438 RESID 48 (C): H 8.366 8.366 7.976 0.390 RESID 49 (E): N 118.750 118.750 120.122 -1.372 RESID 49 (E): HA 4.050 4.050 4.022 0.028 RESID 49 (E): C 179.244 179.244 178.443 0.801 RESID 49 (E): CA 59.146 59.146 59.244 -0.098 RESID 49 (E): CB 29.547 29.547 29.486 0.061 RESID 49 (E): H 8.287 8.287 8.432 -0.145 RESID 50 (R): N 119.692 119.692 116.237 3.455 RESID 50 (R): HA 4.045 4.045 4.247 -0.202 RESID 50 (R): C 178.053 178.053 178.101 -0.048 RESID 50 (R): CA 58.720 58.720 57.921 0.799 RESID 50 (R): CB 30.096 30.096 30.396 -0.300 RESID 50 (R): H 8.022 8.022 7.793 0.229 RESID 51 (Q): N 112.560 112.560 117.115 -4.555 RESID 51 (Q): HA 4.251 4.251 4.337 -0.086 RESID 51 (Q): C 176.189 176.189 176.438 -0.249 RESID 51 (Q): CA 54.707 54.707 54.599 0.108 RESID 51 (Q): CB 30.485 30.485 28.557 1.928 RESID 51 (Q): H 7.757 7.757 7.817 -0.060 RESID 52 (G): N 109.931 109.931 108.828 1.103 RESID 52 (G): C 174.534 174.534 173.523 1.011 RESID 52 (G): CA 46.763 46.763 45.741 1.022 RESID 52 (G): H 7.717 7.717 7.924 -0.207 RESID 53 (L): N 119.090 119.090 119.581 -0.491 RESID 53 (L): HA 4.665 4.665 4.628 0.037 RESID 53 (L): C 175.849 175.849 176.027 -0.178 RESID 53 (L): CA 52.898 52.898 53.406 -0.508 RESID 53 (L): CB 45.944 45.944 44.781 1.163 RESID 53 (L): H 8.072 8.072 8.058 0.014 RESID 54 (S): N 114.717 114.717 117.401 -2.684 RESID 54 (S): HA 4.729 4.729 4.719 0.010 RESID 54 (S): C 175.812 175.812 175.055 0.757 RESID 54 (S): CA 56.303 56.303 56.690 -0.387 RESID 54 (S): CB 64.421 64.421 64.209 0.212 RESID 54 (S): H 8.528 8.528 8.504 0.024 RESID 55 (M): N 126.367 126.367 124.412 1.955 RESID 55 (M): HA 4.308 4.308 4.273 0.035 RESID 55 (M): C 177.479 177.479 176.877 0.602 RESID 55 (M): CA 57.852 57.852 58.020 -0.168 RESID 55 (M): CB 32.631 32.631 32.044 0.587 RESID 55 (M): H 9.001 9.001 9.035 -0.034 RESID 56 (R): N 114.267 114.267 114.934 -0.667 RESID 56 (R): HA 4.269 4.269 4.241 0.028 RESID 56 (R): C 177.454 177.454 178.097 -0.643 RESID 56 (R): CA 57.480 57.480 57.627 -0.147 RESID 56 (R): CB 30.111 30.111 29.781 0.330 RESID 56 (R): H 8.044 8.044 8.279 -0.235 RESID 57 (Q): N 115.692 115.692 117.780 -2.088 RESID 57 (Q): HA 4.440 4.440 4.385 0.055 RESID 57 (Q): C 175.187 175.187 175.955 -0.768 RESID 57 (Q): CA 55.887 55.887 57.546 -1.659 RESID 57 (Q): CB 31.048 31.048 30.548 0.500 RESID 57 (Q): H 7.825 7.825 7.659 0.166 RESID 58 (I): N 115.269 115.269 115.177 0.092 RESID 58 (I): HA 4.967 4.967 5.244 -0.277 RESID 58 (I): C 174.254 174.254 175.388 -1.134 RESID 58 (I): CA 58.963 58.963 59.050 -0.087 RESID 58 (I): CB 41.220 41.220 40.301 0.919 RESID 58 (I): H 7.330 7.330 8.194 -0.864 RESID 59 (R): N 121.193 121.193 122.185 -0.992 RESID 59 (R): HA 4.615 4.615 4.822 -0.207 RESID 59 (R): C 173.710 173.710 174.453 -0.743 RESID 59 (R): CA 53.767 53.767 54.395 -0.628 RESID 59 (R): CB 33.272 33.272 33.678 -0.406 RESID 59 (R): H 8.481 8.481 8.765 -0.284 RESID 60 (F): N 120.143 120.143 124.854 -4.711 RESID 60 (F): HA 5.312 5.312 4.896 0.416 RESID 60 (F): C 176.008 176.008 175.330 0.678 RESID 60 (F): CA 56.197 56.197 58.078 -1.881 RESID 60 (F): CB 41.686 41.686 40.252 1.435 RESID 60 (F): H 9.077 9.077 9.200 -0.123 RESID 61 (R): N 121.905 121.905 125.062 -3.157 RESID 61 (R): HA 5.215 5.215 5.035 0.180 RESID 61 (R): C 173.746 173.746 173.574 0.172 RESID 61 (R): CA 54.878 54.878 55.234 -0.356 RESID 61 (R): CB 35.959 35.959 35.071 0.888 RESID 61 (R): H 9.557 9.557 9.286 0.271 RESID 62 (F): N 120.262 120.262 124.824 -4.562 RESID 62 (F): HA 5.322 5.322 4.952 0.370 RESID 62 (F): C 175.229 175.229 174.084 1.145 RESID 62 (F): CA 55.932 55.932 57.642 -1.710 RESID 62 (F): CB 41.890 41.890 43.205 -1.315 RESID 62 (F): H 8.993 8.993 9.092 -0.099 RESID 63 (D): N 132.180 132.180 125.844 6.336 RESID 63 (D): HA 4.010 4.010 3.878 0.132 RESID 63 (D): C 175.892 175.892 176.293 -0.401 RESID 63 (D): CA 54.508 54.508 54.633 -0.124 RESID 63 (D): CB 39.233 39.233 40.085 -0.852 RESID 63 (D): H 9.496 9.496 8.550 0.946 RESID 64 (G): N 102.559 102.559 103.285 -0.726 RESID 64 (G): C 173.980 173.980 174.562 -0.582 RESID 64 (G): CA 45.237 45.237 45.265 -0.028 RESID 64 (G): H 8.722 8.722 8.630 0.092 RESID 65 (Q): N 120.799 120.799 120.670 0.129 RESID 65 (Q): HA 4.904 4.904 4.820 0.084 RESID 65 (Q): C 173.282 173.282 173.632 -0.350 RESID 65 (Q): CA 52.237 52.237 52.119 0.118 RESID 65 (Q): CB 30.021 30.021 28.992 1.029 RESID 65 (Q): H 7.878 7.878 7.597 0.281 RESID 66 (P): HA 4.691 4.691 4.671 0.020 RESID 66 (P): C 176.295 176.295 176.506 -0.211 RESID 66 (P): CA 63.299 63.299 63.100 0.199 RESID 66 (P): CB 32.410 32.410 32.084 0.326 RESID 67 (I): N 119.571 119.571 119.375 0.196 RESID 67 (I): HA 4.399 4.399 4.812 -0.413 RESID 67 (I): C 175.006 175.006 174.840 0.166 RESID 67 (I): CA 60.322 60.322 59.607 0.715 RESID 67 (I): CB 40.314 40.314 40.229 0.085 RESID 67 (I): H 7.914 7.914 8.509 -0.595 RESID 68 (N): N 123.953 123.953 117.149 6.804 RESID 68 (N): HA 4.976 4.976 4.939 0.037 RESID 68 (N): C 175.971 175.971 175.441 0.530 RESID 68 (N): CA 51.994 51.994 52.008 -0.014 RESID 68 (N): CB 41.074 41.074 41.649 -0.575 RESID 68 (N): H 9.208 9.208 8.699 0.509 RESID 69 (E): N 120.143 120.143 118.323 1.820 RESID 69 (E): HA 3.741 3.741 4.058 -0.317 RESID 69 (E): C 175.838 175.838 176.590 -0.752 RESID 69 (E): CA 59.799 59.799 58.568 1.232 RESID 69 (E): CB 30.629 30.629 29.339 1.290 RESID 69 (E): H 9.077 9.077 8.895 0.182 RESID 70 (T): N 102.126 102.126 112.986 -10.860 RESID 70 (T): HA 4.158 4.158 4.343 -0.185 RESID 70 (T): C 175.613 175.613 173.480 2.133 RESID 70 (T): CA 61.574 61.574 60.404 1.171 RESID 70 (T): CB 69.309 69.309 68.358 0.951 RESID 70 (T): H 7.237 7.237 7.771 -0.534 RESID 71 (D): N 123.257 123.257 120.499 2.758 RESID 71 (D): HA 4.723 4.723 4.819 -0.096 RESID 71 (D): C 175.050 175.050 174.572 0.478 RESID 71 (D): CA 55.242 55.242 52.725 2.517 RESID 71 (D): CB 42.034 42.034 43.070 -1.036 RESID 71 (D): H 7.545 7.545 7.470 0.075 RESID 72 (T): N 108.703 108.703 109.704 -1.001 RESID 72 (T): HA 5.040 5.040 4.862 0.178 RESID 72 (T): C 173.366 173.366 174.425 -1.059 RESID 72 (T): CA 57.480 57.480 57.658 -0.178 RESID 72 (T): CB 69.394 69.394 70.970 -1.576 RESID 72 (T): H 7.416 7.416 8.176 -0.760 RESID 73 (P): HA 4.207 4.207 4.226 -0.019 RESID 73 (P): C 178.772 178.772 177.101 1.671 RESID 73 (P): CA 65.600 65.600 64.873 0.727 RESID 73 (P): CB 32.155 32.155 31.558 0.597 RESID 74 (A): N 116.924 116.924 119.588 -2.664 RESID 74 (A): HA 4.028 4.028 4.201 -0.173 RESID 74 (A): C 181.479 181.479 179.075 2.404 RESID 74 (A): CA 54.630 54.630 53.344 1.286 RESID 74 (A): CB 18.428 18.428 18.305 0.123 RESID 74 (A): H 8.296 8.296 7.783 0.513 RESID 75 (Q): N 120.198 120.198 118.544 1.654 RESID 75 (Q): HA 3.989 3.989 4.221 -0.232 RESID 75 (Q): C 177.971 177.971 177.997 -0.026 RESID 75 (Q): CA 58.460 58.460 58.028 0.432 RESID 75 (Q): CB 28.722 28.722 29.289 -0.567 RESID 75 (Q): H 7.978 7.978 7.732 0.246 RESID 76 (L): N 116.933 116.933 115.199 1.734 RESID 76 (L): HA 4.327 4.327 4.597 -0.270 RESID 76 (L): C 174.709 174.709 175.911 -1.202 RESID 76 (L): CA 54.373 54.373 54.711 -0.337 RESID 76 (L): CB 42.176 42.176 42.256 -0.080 RESID 76 (L): H 7.407 7.407 7.376 0.031 RESID 77 (E): N 114.084 114.084 116.340 -2.256 RESID 77 (E): HA 3.802 3.802 3.963 -0.161 RESID 77 (E): C 176.036 176.036 175.293 0.743 RESID 77 (E): CA 57.246 57.246 57.219 0.027 RESID 77 (E): CB 26.480 26.480 27.040 -0.560 RESID 77 (E): H 7.692 7.692 8.072 -0.380 RESID 78 (M): N 116.523 116.523 119.558 -3.035 RESID 78 (M): HA 4.210 4.210 4.322 -0.112 RESID 78 (M): C 175.182 175.182 175.145 0.037 RESID 78 (M): CA 56.863 56.863 56.548 0.315 RESID 78 (M): CB 34.776 34.776 33.971 0.805 RESID 78 (M): H 7.794 7.794 8.479 -0.685 RESID 79 (E): N 121.947 121.947 123.381 -1.434 RESID 79 (E): HA 4.491 4.491 4.530 -0.039 RESID 79 (E): C 174.576 174.576 175.558 -0.982 RESID 79 (E): CA 53.549 53.549 54.648 -1.099 RESID 79 (E): CB 33.202 33.202 31.308 1.894 RESID 79 (E): H 9.387 9.387 8.567 0.820 RESID 80 (D): N 118.098 118.098 117.964 0.134 RESID 80 (D): HA 4.526 4.526 4.530 -0.004 RESID 80 (D): C 177.424 177.424 176.434 0.990 RESID 80 (D): CA 56.902 56.902 54.478 2.424 RESID 80 (D): CB 41.911 41.911 41.506 0.405 RESID 80 (D): H 8.471 8.471 8.284 0.187 RESID 81 (E): N 116.425 116.425 115.578 0.847 RESID 81 (E): HA 3.713 3.713 3.816 -0.103 RESID 81 (E): C 175.549 175.549 175.791 -0.242 RESID 81 (E): CA 58.291 58.291 57.804 0.487 RESID 81 (E): CB 26.258 26.258 28.553 -2.295 RESID 81 (E): H 9.510 9.510 8.792 0.718 RESID 82 (D): N 120.671 120.671 118.571 2.100 RESID 82 (D): HA 4.866 4.866 4.702 0.164 RESID 82 (D): C 174.496 174.496 174.749 -0.253 RESID 82 (D): CA 55.881 55.881 54.714 1.167 RESID 82 (D): CB 42.038 42.038 43.142 -1.105 RESID 82 (D): H 8.025 8.025 7.669 0.356 RESID 83 (T): N 113.661 113.661 116.894 -3.233 RESID 83 (T): HA 5.183 5.183 5.482 -0.299 RESID 83 (T): C 174.030 174.030 173.750 0.280 RESID 83 (T): CA 62.228 62.228 60.812 1.416 RESID 83 (T): CB 71.495 71.495 71.532 -0.037 RESID 83 (T): H 8.430 8.430 8.243 0.187 RESID 84 (I): N 127.249 127.249 124.022 3.227 RESID 84 (I): HA 4.548 4.548 4.419 0.129 RESID 84 (I): C 173.653 173.653 174.044 -0.391 RESID 84 (I): CA 60.477 60.477 59.937 0.540 RESID 84 (I): CB 40.992 40.992 40.788 0.204 RESID 84 (I): H 9.469 9.469 8.945 0.524 RESID 85 (D): N 126.432 126.432 127.414 -0.982 RESID 85 (D): HA 5.306 5.306 5.278 0.028 RESID 85 (D): C 174.862 174.862 175.287 -0.425 RESID 85 (D): CA 54.132 54.132 53.868 0.264 RESID 85 (D): CB 44.907 44.907 42.544 2.363 RESID 85 (D): H 9.018 9.018 9.030 -0.012 RESID 86 (V): N 118.699 118.699 122.609 -3.910 RESID 86 (V): HA 4.692 4.692 4.892 -0.200 RESID 86 (V): C 174.851 174.851 174.286 0.565 RESID 86 (V): CA 60.109 60.109 60.674 -0.565 RESID 86 (V): CB 34.234 34.234 33.940 0.294 RESID 86 (V): H 7.797 7.797 8.210 -0.413 RESID 87 (F): N 124.649 124.649 124.476 0.173 RESID 87 (F): HA 4.696 4.696 4.852 -0.156 RESID 87 (F): C 174.190 174.190 174.177 0.013 RESID 87 (F): CA 56.195 56.195 56.139 0.056 RESID 87 (F): CB 42.049 42.049 43.144 -1.095 RESID 87 (F): H 8.671 8.671 8.733 -0.062 RESID 88 (Q): N 121.567 121.567 120.553 1.014 RESID 88 (Q): HA 4.624 4.624 4.836 -0.212 RESID 88 (Q): C 175.350 175.350 175.647 -0.297 RESID 88 (Q): CA 55.415 55.415 55.302 0.113 RESID 88 (Q): CB 29.947 29.947 30.089 -0.142 RESID 88 (Q): H 8.655 8.655 8.715 -0.060 RESID 89 (Q): N 123.164 123.164 123.000 0.164 RESID 89 (Q): HA 4.313 4.313 4.644 -0.331 RESID 89 (Q): C 175.364 175.364 175.426 -0.062 RESID 89 (Q): CA 55.713 55.713 54.366 1.347 RESID 89 (Q): CB 29.759 29.759 29.759 -0.000 RESID 89 (Q): H 8.347 8.347 8.924 -0.577 RESID 90 (Q): N 123.131 123.131 116.892 6.239 RESID 90 (Q): HA 4.255 4.255 4.111 0.144 RESID 90 (Q): C 176.156 176.156 175.811 0.345 RESID 90 (Q): CA 56.220 56.220 57.144 -0.924 RESID 90 (Q): CB 29.587 29.587 27.247 2.340 RESID 90 (Q): H 8.705 8.705 8.880 -0.175 RESID 91 (T): N 115.767 115.767 112.715 3.052 RESID 91 (T): HA 4.355 4.355 4.156 0.199 RESID 91 (T): C 174.980 174.980 176.133 -1.153 RESID 91 (T): CA 62.013 62.013 63.392 -1.379 RESID 91 (T): CB 69.846 69.846 69.265 0.581 RESID 91 (T): H 8.359 8.359 8.359 -0.000 RESID 92 (G): N 111.903 111.903 110.745 1.158 RESID 92 (G): C 173.616 173.616 173.551 0.065 RESID 92 (G): CA 45.293 45.293 44.671 0.622 RESID 92 (G): H 8.527 8.527 8.193 0.334 N HA C CA CB H RESID 3 (D): -0.026 -0.186 0.547 -0.082 0.530 -0.031 RESID 4 (E): 1.011 -0.209 0.975 0.507 -0.537 0.617 RESID 5 (K): 3.033 0.232 0.160 -2.096 1.168 -0.229 RESID 6 (P): ----- -0.141 0.413 0.864 -0.042 ----- RESID 7 (K): -2.058 -0.223 0.540 -0.119 0.191 -0.263 RESID 8 (E): 2.725 -0.297 0.417 0.824 -0.966 0.881 RESID 9 (G): 1.714 ----- 0.561 0.115 ----- 0.206 RESID 10 (V): -1.680 -0.219 0.992 0.445 0.272 0.133 RESID 11 (K): -2.588 -0.235 1.387 0.283 1.467 -0.225 RESID 12 (T): -1.239 -0.121 0.546 -1.077 -0.290 -0.340 RESID 13 (E): 0.918 -0.402 0.988 1.051 -1.395 0.307 RESID 14 (N): -3.579 0.140 -0.234 0.161 -0.477 0.115 RESID 15 (N): 5.140 -0.168 0.701 1.128 -1.498 0.151 RESID 16 (D): -1.054 -0.130 0.534 -0.188 1.492 -0.452 RESID 17 (H): -2.326 -0.541 1.506 2.989 -0.559 0.188 RESID 18 (I): 1.271 -0.011 -1.504 0.825 0.049 0.037 RESID 19 (N): 2.760 0.132 0.278 -0.161 0.713 0.501 RESID 20 (L): -2.429 0.141 0.006 -0.987 2.674 -0.355 RESID 21 (K): -4.402 -0.198 0.251 0.101 -1.172 -0.715 RESID 22 (V): -2.297 0.596 1.642 -0.105 -1.080 0.025 RESID 23 (A): 3.508 0.099 1.047 0.449 -1.195 0.302 RESID 24 (G): -0.250 ----- 0.896 0.263 ----- -0.240 RESID 25 (Q): -1.862 0.136 -0.856 0.385 0.612 0.747 RESID 26 (D): -1.938 -0.012 -0.534 -0.971 -0.948 0.281 RESID 27 (G): 2.273 ----- -0.228 0.034 ----- -0.074 RESID 28 (S): -1.249 -0.255 1.021 -0.473 0.167 0.080 RESID 29 (V): -3.947 -0.474 1.331 1.653 -0.126 0.489 RESID 30 (V): -0.072 -0.096 0.634 0.313 -1.842 -0.647 RESID 31 (Q): 3.649 0.675 0.646 0.637 0.157 0.400 RESID 32 (F): -2.896 -0.108 -0.590 0.519 2.095 0.125 RESID 33 (K): -1.239 0.172 0.264 -0.390 0.472 -0.146 RESID 34 (I): 3.854 0.233 -0.580 0.860 0.197 0.176 RESID 35 (K): 3.606 -0.061 0.318 0.532 -1.202 -0.112 RESID 36 (R): -7.084 -0.445 -1.126 1.351 -0.427 -1.083 RESID 37 (H): -1.675 0.102 -0.242 -0.715 -0.566 -0.576 RESID 38 (T): 1.740 0.035 -2.964 -0.420 1.003 -0.276 RESID 39 (P): ----- -0.225 0.590 0.047 -0.302 ----- RESID 40 (L): 0.756 -0.212 -1.192 0.651 1.064 0.541 RESID 41 (S): -0.521 0.091 -0.268 0.602 ----- 0.498 RESID 42 (K): -2.148 -0.071 0.136 0.753 0.085 0.274 RESID 43 (L): 4.922 -0.229 -1.425 1.126 1.619 -0.347 RESID 44 (M): -1.821 -0.007 -0.660 0.509 1.228 -0.204 RESID 45 (K): -0.051 -0.238 -0.163 0.893 0.876 0.526 RESID 46 (A): -2.427 0.072 1.458 0.067 0.162 -0.025 RESID 47 (Y): 0.780 -0.345 -0.709 0.924 -0.442 0.527 RESID 48 (C): -0.111 -0.119 0.076 1.348 -1.438 0.390 RESID 49 (E): -1.372 0.028 0.801 -0.098 0.061 -0.145 RESID 50 (R): 3.455 -0.202 -0.048 0.799 -0.300 0.229 RESID 51 (Q): -4.555 -0.086 -0.249 0.108 1.928 -0.060 RESID 52 (G): 1.103 ----- 1.011 1.022 ----- -0.207 RESID 53 (L): -0.491 0.037 -0.178 -0.508 1.163 0.014 RESID 54 (S): -2.684 0.010 0.757 -0.387 0.212 0.024 RESID 55 (M): 1.955 0.035 0.602 -0.168 0.587 -0.034 RESID 56 (R): -0.667 0.028 -0.643 -0.147 0.330 -0.235 RESID 57 (Q): -2.088 0.055 -0.768 -1.659 0.500 0.166 RESID 58 (I): 0.092 -0.277 -1.134 -0.087 0.919 -0.864 RESID 59 (R): -0.992 -0.207 -0.743 -0.628 -0.406 -0.284 RESID 60 (F): -4.711 0.416 0.678 -1.881 1.435 -0.123 RESID 61 (R): -3.157 0.180 0.172 -0.356 0.888 0.271 RESID 62 (F): -4.562 0.370 1.145 -1.710 -1.315 -0.099 RESID 63 (D): 6.336 0.132 -0.401 -0.124 -0.852 0.946 RESID 64 (G): -0.726 ----- -0.582 -0.028 ----- 0.092 RESID 65 (Q): 0.129 0.084 -0.350 0.118 1.029 0.281 RESID 66 (P): ----- 0.020 -0.211 0.199 0.326 ----- RESID 67 (I): 0.196 -0.413 0.166 0.715 0.085 -0.595 RESID 68 (N): 6.804 0.037 0.530 -0.014 -0.575 0.509 RESID 69 (E): 1.820 -0.317 -0.752 1.232 1.290 0.182 RESID 70 (T): -10.860 -0.185 2.133 1.171 0.951 -0.534 RESID 71 (D): 2.758 -0.096 0.478 2.517 -1.036 0.075 RESID 72 (T): -1.001 0.178 -1.059 -0.178 -1.576 -0.760 RESID 73 (P): ----- -0.019 1.671 0.727 0.597 ----- RESID 74 (A): -2.664 -0.173 2.404 1.286 0.123 0.513 RESID 75 (Q): 1.654 -0.232 -0.026 0.432 -0.567 0.246 RESID 76 (L): 1.734 -0.270 -1.202 -0.337 -0.080 0.031 RESID 77 (E): -2.256 -0.161 0.743 0.027 -0.560 -0.380 RESID 78 (M): -3.035 -0.112 0.037 0.315 0.805 -0.685 RESID 79 (E): -1.434 -0.039 -0.982 -1.099 1.894 0.820 RESID 80 (D): 0.134 -0.004 0.990 2.424 0.405 0.187 RESID 81 (E): 0.847 -0.103 -0.242 0.487 -2.295 0.718 RESID 82 (D): 2.100 0.164 -0.253 1.167 -1.105 0.356 RESID 83 (T): -3.233 -0.299 0.280 1.416 -0.037 0.187 RESID 84 (I): 3.227 0.129 -0.391 0.540 0.204 0.524 RESID 85 (D): -0.982 0.028 -0.425 0.264 2.363 -0.012 RESID 86 (V): -3.910 -0.200 0.565 -0.565 0.294 -0.413 RESID 87 (F): 0.173 -0.156 0.013 0.056 -1.095 -0.062 RESID 88 (Q): 1.014 -0.212 -0.297 0.113 -0.142 -0.060 RESID 89 (Q): 0.164 -0.331 -0.062 1.347 -0.000 -0.577 RESID 90 (Q): 6.239 0.144 0.345 -0.924 2.340 -0.175 RESID 91 (T): 3.052 0.199 -1.153 -1.379 0.581 -0.000 RESID 92 (G): 1.158 ----- 0.065 0.622 ----- 0.334 DATA CS_STAT_INFO N RMS: 2.952 ppm Count: 87 Average Difference: 0.194 +/- 2.963 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 97 Average Difference: 0.031 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.874 ppm Count: 91 Average Difference: -0.130 +/- 0.869 ppm DATA CS_STAT_INFO CA RMS: 0.923 ppm Count: 91 Average Difference: -0.256 +/- 0.892 ppm DATA CS_STAT_INFO CB RMS: 1.030 ppm Count: 84 Average Difference: -0.132 +/- 1.027 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 87 Average Difference: -0.030 +/- 0.408 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.357 124.357 126.701 -2.344 RESID 2 (A): HA 4.216 4.216 4.619 -0.403 RESID 2 (A): C 177.451 177.451 175.741 1.710 RESID 2 (A): CA 52.851 52.851 51.639 1.212 RESID 2 (A): CB 19.301 19.301 18.492 0.809 RESID 2 (A): H 8.017 8.017 8.533 -0.516 RESID 3 (D): N 119.185 119.185 119.811 -0.626 RESID 3 (D): HA 4.542 4.542 4.514 0.028 RESID 3 (D): C 176.037 176.037 176.557 -0.520 RESID 3 (D): CA 54.302 54.302 55.058 -0.756 RESID 3 (D): CB 41.156 41.156 41.633 -0.477 RESID 3 (D): H 8.240 8.240 8.099 0.141 RESID 4 (E): N 121.096 121.096 120.837 0.259 RESID 4 (E): HA 4.231 4.231 4.301 -0.070 RESID 4 (E): C 176.194 176.194 175.710 0.484 RESID 4 (E): CA 56.263 56.263 55.881 0.382 RESID 4 (E): CB 30.430 30.430 27.988 2.442 RESID 4 (E): H 8.208 8.208 8.484 -0.276 RESID 5 (K): N 123.984 123.984 120.695 3.289 RESID 5 (K): HA 4.385 4.385 4.104 0.281 RESID 5 (K): C 174.358 174.358 174.224 0.134 RESID 5 (K): CA 54.128 54.128 55.668 -1.540 RESID 5 (K): CB 32.221 32.221 29.827 2.394 RESID 5 (K): H 8.327 8.327 8.036 0.291 RESID 6 (P): HA 4.381 4.381 4.438 -0.057 RESID 6 (P): C 176.951 176.951 177.566 -0.615 RESID 6 (P): CA 63.660 63.660 62.624 1.036 RESID 6 (P): CB 32.022 32.022 32.445 -0.423 RESID 7 (K): N 122.482 122.482 123.352 -0.870 RESID 7 (K): HA 4.222 4.222 4.498 -0.276 RESID 7 (K): C 176.743 176.743 175.765 0.978 RESID 7 (K): CA 56.395 56.395 55.090 1.305 RESID 7 (K): CB 32.923 32.923 31.000 1.923 RESID 7 (K): H 8.534 8.534 8.645 -0.111 RESID 8 (E): N 122.135 122.135 120.052 2.083 RESID 8 (E): HA 4.228 4.228 4.485 -0.257 RESID 8 (E): C 176.850 176.850 177.050 -0.200 RESID 8 (E): CA 56.473 56.473 56.135 0.338 RESID 8 (E): CB 30.307 30.307 30.495 -0.188 RESID 8 (E): H 8.496 8.496 7.710 0.786 RESID 9 (G): N 110.369 110.369 109.138 1.231 RESID 9 (G): C 173.903 173.903 172.940 0.963 RESID 9 (G): CA 45.244 45.244 44.617 0.627 RESID 9 (G): H 8.479 8.479 8.119 0.360 RESID 10 (V): N 119.650 119.650 123.693 -4.043 RESID 10 (V): HA 4.066 4.066 4.154 -0.088 RESID 10 (V): C 176.228 176.228 175.870 0.358 RESID 10 (V): CA 62.286 62.286 62.053 0.233 RESID 10 (V): CB 32.727 32.727 32.544 0.183 RESID 10 (V): H 7.990 7.990 8.305 -0.315 RESID 11 (K): N 126.003 126.003 130.238 -4.235 RESID 11 (K): HA 4.389 4.389 4.616 -0.227 RESID 11 (K): C 176.694 176.694 175.764 0.930 RESID 11 (K): CA 56.141 56.141 54.904 1.237 RESID 11 (K): CB 32.958 32.958 31.946 1.012 RESID 11 (K): H 8.543 8.543 8.541 0.002 RESID 12 (T): N 116.466 116.466 121.385 -4.919 RESID 12 (T): HA 4.262 4.262 4.473 -0.211 RESID 12 (T): C 174.495 174.495 174.581 -0.086 RESID 12 (T): CA 61.914 61.914 62.086 -0.171 RESID 12 (T): CB 69.737 69.737 69.904 -0.167 RESID 12 (T): H 8.269 8.269 8.481 -0.212 RESID 13 (E): N 123.263 123.263 126.073 -2.810 RESID 13 (E): HA 4.260 4.260 4.075 0.185 RESID 13 (E): C 175.984 175.984 176.430 -0.446 RESID 13 (E): CA 56.475 56.475 56.669 -0.194 RESID 13 (E): CB 30.476 30.476 29.596 0.880 RESID 13 (E): H 8.520 8.520 8.862 -0.342 RESID 14 (N): N 120.049 120.049 117.051 2.998 RESID 14 (N): HA 4.922 4.922 4.572 0.350 RESID 14 (N): C 174.762 174.762 173.873 0.889 RESID 14 (N): CA 52.976 52.976 53.493 -0.517 RESID 14 (N): CB 38.747 38.747 38.161 0.586 RESID 14 (N): H 8.544 8.544 8.628 -0.084 RESID 15 (N): N 120.520 120.520 115.122 5.398 RESID 15 (N): HA 4.638 4.638 4.913 -0.275 RESID 15 (N): C 174.866 174.866 173.834 1.032 RESID 15 (N): CA 53.310 53.310 52.127 1.183 RESID 15 (N): CB 39.038 39.038 41.014 -1.976 RESID 15 (N): H 8.640 8.640 7.606 1.034 RESID 16 (D): N 119.777 119.777 120.760 -0.983 RESID 16 (D): HA 4.560 4.560 4.745 -0.185 RESID 16 (D): C 175.853 175.853 175.323 0.530 RESID 16 (D): CA 54.473 54.473 52.961 1.512 RESID 16 (D): CB 40.958 40.958 39.861 1.097 RESID 16 (D): H 8.351 8.351 8.502 -0.151 RESID 17 (H): N 117.026 117.026 119.977 -2.951 RESID 17 (H): HA 4.814 4.814 5.143 -0.329 RESID 17 (H): C 174.959 174.959 173.671 1.288 RESID 17 (H): CA 57.197 57.197 53.873 3.324 RESID 17 (H): CB 32.020 32.020 31.805 0.215 RESID 17 (H): H 8.181 8.181 7.907 0.274 RESID 18 (I): N 117.742 117.742 116.814 0.928 RESID 18 (I): HA 4.597 4.597 4.548 0.049 RESID 18 (I): C 172.756 172.756 174.374 -1.618 RESID 18 (I): CA 59.776 59.776 58.945 0.831 RESID 18 (I): CB 42.222 42.222 42.001 0.221 RESID 18 (I): H 9.123 9.123 8.767 0.356 RESID 19 (N): N 122.452 122.452 121.619 0.833 RESID 19 (N): HA 5.438 5.438 5.189 0.249 RESID 19 (N): C 174.654 174.654 174.536 0.118 RESID 19 (N): CA 52.270 52.270 52.387 -0.117 RESID 19 (N): CB 40.286 40.286 39.382 0.904 RESID 19 (N): H 8.999 8.999 8.566 0.433 RESID 20 (L): N 123.320 123.320 124.474 -1.154 RESID 20 (L): HA 5.076 5.076 4.733 0.343 RESID 20 (L): C 175.761 175.761 176.128 -0.367 RESID 20 (L): CA 52.915 52.915 53.101 -0.186 RESID 20 (L): CB 46.773 46.773 42.602 4.171 RESID 20 (L): H 9.035 9.035 8.675 0.360 RESID 21 (K): N 120.598 120.598 125.287 -4.689 RESID 21 (K): HA 4.879 4.879 4.987 -0.108 RESID 21 (K): C 175.198 175.198 174.949 0.249 RESID 21 (K): CA 55.039 55.039 55.151 -0.112 RESID 21 (K): CB 34.531 34.531 35.424 -0.893 RESID 21 (K): H 8.638 8.638 8.978 -0.340 RESID 22 (V): N 121.555 121.555 125.374 -3.819 RESID 22 (V): HA 4.888 4.888 4.304 0.584 RESID 22 (V): C 175.437 175.437 173.817 1.620 RESID 22 (V): CA 61.217 61.217 61.465 -0.248 RESID 22 (V): CB 32.552 32.552 33.146 -0.594 RESID 22 (V): H 9.184 9.184 9.319 -0.135 RESID 23 (A): N 133.027 133.027 129.956 3.071 RESID 23 (A): HA 5.249 5.249 5.212 0.037 RESID 23 (A): C 176.917 176.917 176.044 0.873 RESID 23 (A): CA 50.781 50.781 50.161 0.620 RESID 23 (A): CB 21.085 21.085 22.273 -1.188 RESID 23 (A): H 9.295 9.295 8.983 0.312 RESID 24 (G): N 109.945 109.945 110.358 -0.413 RESID 24 (G): C 175.915 175.915 175.070 0.845 RESID 24 (G): CA 43.805 43.805 43.543 0.262 RESID 24 (G): H 8.617 8.617 9.172 -0.555 RESID 25 (Q): N 120.801 120.801 122.757 -1.956 RESID 25 (Q): HA 4.149 4.149 4.000 0.149 RESID 25 (Q): C 175.932 175.932 176.673 -0.741 RESID 25 (Q): CA 57.766 57.766 57.353 0.413 RESID 25 (Q): CB 28.730 28.730 28.233 0.497 RESID 25 (Q): H 9.023 9.023 8.507 0.516 RESID 26 (D): N 116.965 116.965 117.860 -0.895 RESID 26 (D): HA 4.492 4.492 4.597 -0.105 RESID 26 (D): C 176.827 176.827 177.250 -0.423 RESID 26 (D): CA 53.178 53.178 53.209 -0.031 RESID 26 (D): CB 40.072 40.072 40.773 -0.701 RESID 26 (D): H 8.293 8.293 7.949 0.344 RESID 27 (G): N 108.378 108.378 107.996 0.382 RESID 27 (G): C 174.270 174.270 174.388 -0.118 RESID 27 (G): CA 45.234 45.234 45.233 0.001 RESID 27 (G): H 7.894 7.894 8.034 -0.140 RESID 28 (S): N 116.942 116.942 118.236 -1.294 RESID 28 (S): HA 4.325 4.325 4.598 -0.273 RESID 28 (S): C 174.488 174.488 173.546 0.942 RESID 28 (S): CA 58.470 58.470 58.930 -0.460 RESID 28 (S): CB 63.794 63.794 63.090 0.704 RESID 28 (S): H 8.016 8.016 7.950 0.066 RESID 29 (V): N 122.579 122.579 126.092 -3.513 RESID 29 (V): HA 4.949 4.949 5.451 -0.502 RESID 29 (V): C 175.460 175.460 174.152 1.308 RESID 29 (V): CA 61.963 61.963 60.357 1.606 RESID 29 (V): CB 35.098 35.098 35.372 -0.274 RESID 29 (V): H 8.596 8.596 8.273 0.323 RESID 30 (V): N 127.346 127.346 126.594 0.752 RESID 30 (V): HA 4.338 4.338 4.439 -0.101 RESID 30 (V): C 174.278 174.278 173.476 0.802 RESID 30 (V): CA 60.940 60.940 60.853 0.087 RESID 30 (V): CB 34.937 34.937 36.890 -1.953 RESID 30 (V): H 8.616 8.616 9.354 -0.738 RESID 31 (Q): N 125.275 125.275 121.579 3.696 RESID 31 (Q): HA 5.187 5.187 4.574 0.613 RESID 31 (Q): C 174.809 174.809 174.196 0.613 RESID 31 (Q): CA 55.144 55.144 54.557 0.587 RESID 31 (Q): CB 31.136 31.136 31.366 -0.230 RESID 31 (Q): H 8.509 8.509 8.178 0.331 RESID 32 (F): N 121.076 121.076 125.142 -4.066 RESID 32 (F): HA 4.691 4.691 4.942 -0.251 RESID 32 (F): C 173.581 173.581 174.435 -0.854 RESID 32 (F): CA 57.443 57.443 56.303 1.140 RESID 32 (F): CB 44.791 44.791 42.856 1.935 RESID 32 (F): H 9.092 9.092 8.765 0.327 RESID 33 (K): N 122.799 122.799 121.823 0.976 RESID 33 (K): HA 5.322 5.322 4.986 0.336 RESID 33 (K): C 176.085 176.085 175.599 0.486 RESID 33 (K): CA 55.498 55.498 55.659 -0.161 RESID 33 (K): CB 33.944 33.944 34.268 -0.324 RESID 33 (K): H 8.492 8.492 8.449 0.043 RESID 34 (I): N 122.657 122.657 118.910 3.747 RESID 34 (I): HA 4.828 4.828 4.705 0.123 RESID 34 (I): C 173.499 173.499 174.216 -0.717 RESID 34 (I): CA 59.376 59.376 58.585 0.791 RESID 34 (I): CB 42.330 42.330 42.265 0.065 RESID 34 (I): H 8.992 8.992 8.935 0.057 RESID 35 (K): N 124.059 124.059 120.033 4.026 RESID 35 (K): HA 4.445 4.445 4.513 -0.068 RESID 35 (K): C 178.483 178.483 178.315 0.168 RESID 35 (K): CA 56.904 56.904 56.392 0.512 RESID 35 (K): CB 32.287 32.287 33.697 -1.410 RESID 35 (K): H 8.300 8.300 8.262 0.038 RESID 36 (R): N 117.933 117.933 123.711 -5.778 RESID 36 (R): HA 3.578 3.578 4.010 -0.432 RESID 36 (R): C 175.738 175.738 176.887 -1.149 RESID 36 (R): CA 59.837 59.837 58.653 1.184 RESID 36 (R): CB 29.821 29.821 30.243 -0.422 RESID 36 (R): H 8.100 8.100 8.744 -0.644 RESID 37 (H): N 111.539 111.539 111.890 -0.351 RESID 37 (H): HA 4.770 4.770 4.752 0.018 RESID 37 (H): C 174.708 174.708 174.833 -0.125 RESID 37 (H): CA 55.295 55.295 55.596 -0.301 RESID 37 (H): CB 29.599 29.599 29.972 -0.373 RESID 37 (H): H 7.851 7.851 8.340 -0.489 RESID 38 (T): N 121.519 121.519 120.078 1.441 RESID 38 (T): HA 4.535 4.535 4.482 0.053 RESID 38 (T): C 169.861 169.861 172.690 -2.829 RESID 38 (T): CA 60.631 60.631 61.672 -1.041 RESID 38 (T): CB 70.619 70.619 69.331 1.289 RESID 38 (T): H 7.418 7.418 7.662 -0.244 RESID 39 (P): HA 4.233 4.233 4.485 -0.252 RESID 39 (P): C 178.342 178.342 177.792 0.550 RESID 39 (P): CA 62.694 62.694 62.415 0.279 RESID 39 (P): CB 32.187 32.187 32.534 -0.347 RESID 40 (L): N 122.652 122.652 122.312 0.340 RESID 40 (L): HA 3.763 3.763 3.958 -0.195 RESID 40 (L): C 177.273 177.273 178.452 -1.179 RESID 40 (L): CA 57.410 57.410 56.843 0.568 RESID 40 (L): CB 41.635 41.635 40.619 1.016 RESID 40 (L): H 9.039 9.039 8.393 0.646 RESID 41 (S): N 115.534 115.534 115.815 -0.281 RESID 41 (S): HA 3.911 3.911 3.816 0.095 RESID 41 (S): C 175.944 175.944 176.242 -0.298 RESID 41 (S): CA 62.095 62.095 61.340 0.755 RESID 41 (S): H 8.352 8.352 7.906 0.446 RESID 42 (K): N 119.411 119.411 121.577 -2.166 RESID 42 (K): HA 3.944 3.944 3.984 -0.040 RESID 42 (K): C 179.055 179.055 178.982 0.073 RESID 42 (K): CA 59.789 59.789 58.603 1.186 RESID 42 (K): CB 32.204 32.204 31.796 0.408 RESID 42 (K): H 7.710 7.710 7.452 0.258 RESID 43 (L): N 122.133 122.133 116.965 5.168 RESID 43 (L): HA 3.560 3.560 3.839 -0.279 RESID 43 (L): C 177.280 177.280 178.593 -1.313 RESID 43 (L): CA 58.004 58.004 57.033 0.971 RESID 43 (L): CB 42.088 42.088 40.505 1.583 RESID 43 (L): H 6.991 6.991 7.268 -0.277 RESID 44 (M): N 119.066 119.066 120.213 -1.147 RESID 44 (M): HA 3.243 3.243 3.573 -0.330 RESID 44 (M): C 177.827 177.827 178.672 -0.845 RESID 44 (M): CA 59.623 59.623 59.636 -0.013 RESID 44 (M): CB 32.771 32.771 31.795 0.976 RESID 44 (M): H 8.264 8.264 8.425 -0.161 RESID 45 (K): N 118.638 118.638 118.130 0.508 RESID 45 (K): HA 3.972 3.972 4.146 -0.174 RESID 45 (K): C 178.769 178.769 179.059 -0.290 RESID 45 (K): CA 59.871 59.871 58.673 1.198 RESID 45 (K): CB 32.637 32.637 31.703 0.934 RESID 45 (K): H 8.276 8.276 8.223 0.053 RESID 46 (A): N 121.840 121.840 122.940 -1.100 RESID 46 (A): HA 4.233 4.233 4.109 0.124 RESID 46 (A): C 180.750 180.750 179.335 1.415 RESID 46 (A): CA 55.038 55.038 55.080 -0.042 RESID 46 (A): CB 18.475 18.475 18.183 0.292 RESID 46 (A): H 7.542 7.542 7.650 -0.108 RESID 47 (Y): N 120.288 120.288 119.749 0.539 RESID 47 (Y): HA 4.069 4.069 4.425 -0.356 RESID 47 (Y): C 176.899 176.899 177.668 -0.769 RESID 47 (Y): CA 62.994 62.994 62.063 0.930 RESID 47 (Y): CB 38.197 38.197 38.639 -0.442 RESID 47 (Y): H 8.847 8.847 8.374 0.473 RESID 48 (C): N 117.129 117.129 117.102 0.027 RESID 48 (C): HA 3.754 3.754 3.898 -0.144 RESID 48 (C): C 177.235 177.235 177.118 0.117 RESID 48 (C): CA 65.706 65.706 64.429 1.277 RESID 48 (C): CB 26.125 26.125 27.495 -1.370 RESID 48 (C): H 8.366 8.366 8.190 0.176 RESID 49 (E): N 118.750 118.750 120.001 -1.251 RESID 49 (E): HA 4.050 4.050 4.039 0.011 RESID 49 (E): C 179.244 179.244 178.429 0.815 RESID 49 (E): CA 59.146 59.146 59.220 -0.074 RESID 49 (E): CB 29.547 29.547 29.494 0.053 RESID 49 (E): H 8.287 8.287 8.086 0.201 RESID 50 (R): N 119.692 119.692 116.332 3.360 RESID 50 (R): HA 4.045 4.045 4.259 -0.214 RESID 50 (R): C 178.053 178.053 178.125 -0.072 RESID 50 (R): CA 58.720 58.720 57.904 0.816 RESID 50 (R): CB 30.096 30.096 30.400 -0.304 RESID 50 (R): H 8.022 8.022 7.770 0.252 RESID 51 (Q): N 112.560 112.560 116.655 -4.095 RESID 51 (Q): HA 4.251 4.251 4.373 -0.122 RESID 51 (Q): C 176.189 176.189 176.320 -0.131 RESID 51 (Q): CA 54.707 54.707 54.428 0.279 RESID 51 (Q): CB 30.485 30.485 28.451 2.034 RESID 51 (Q): H 7.757 7.757 7.813 -0.056 RESID 52 (G): N 109.931 109.931 108.191 1.740 RESID 52 (G): C 174.534 174.534 174.313 0.221 RESID 52 (G): CA 46.763 46.763 45.816 0.947 RESID 52 (G): H 7.717 7.717 7.817 -0.100 RESID 53 (L): N 119.090 119.090 119.117 -0.027 RESID 53 (L): HA 4.665 4.665 4.625 0.040 RESID 53 (L): C 175.849 175.849 175.923 -0.074 RESID 53 (L): CA 52.898 52.898 53.257 -0.359 RESID 53 (L): CB 45.944 45.944 44.658 1.286 RESID 53 (L): H 8.072 8.072 8.052 0.020 RESID 54 (S): N 114.717 114.717 116.680 -1.963 RESID 54 (S): HA 4.729 4.729 4.706 0.023 RESID 54 (S): C 175.812 175.812 175.060 0.752 RESID 54 (S): CA 56.303 56.303 56.803 -0.500 RESID 54 (S): CB 64.421 64.421 64.675 -0.254 RESID 54 (S): H 8.528 8.528 8.386 0.142 RESID 55 (M): N 126.367 126.367 124.195 2.172 RESID 55 (M): HA 4.308 4.308 4.290 0.018 RESID 55 (M): C 177.479 177.479 176.561 0.918 RESID 55 (M): CA 57.852 57.852 57.734 0.118 RESID 55 (M): CB 32.631 32.631 32.014 0.617 RESID 55 (M): H 9.001 9.001 8.955 0.046 RESID 56 (R): N 114.267 114.267 115.025 -0.758 RESID 56 (R): HA 4.269 4.269 4.250 0.019 RESID 56 (R): C 177.454 177.454 178.844 -1.390 RESID 56 (R): CA 57.480 57.480 58.024 -0.544 RESID 56 (R): CB 30.111 30.111 29.801 0.310 RESID 56 (R): H 8.044 8.044 8.272 -0.228 RESID 57 (Q): N 115.692 115.692 117.576 -1.884 RESID 57 (Q): HA 4.440 4.440 4.308 0.132 RESID 57 (Q): C 175.187 175.187 176.199 -1.012 RESID 57 (Q): CA 55.887 55.887 57.750 -1.863 RESID 57 (Q): CB 31.048 31.048 29.870 1.178 RESID 57 (Q): H 7.825 7.825 7.637 0.188 RESID 58 (I): N 115.269 115.269 113.806 1.463 RESID 58 (I): HA 4.967 4.967 5.281 -0.314 RESID 58 (I): C 174.254 174.254 174.628 -0.374 RESID 58 (I): CA 58.963 58.963 58.879 0.084 RESID 58 (I): CB 41.220 41.220 41.189 0.031 RESID 58 (I): H 7.330 7.330 7.948 -0.618 RESID 59 (R): N 121.193 121.193 118.573 2.620 RESID 59 (R): HA 4.615 4.615 4.899 -0.284 RESID 59 (R): C 173.710 173.710 174.477 -0.767 RESID 59 (R): CA 53.767 53.767 54.331 -0.564 RESID 59 (R): CB 33.272 33.272 34.554 -1.282 RESID 59 (R): H 8.481 8.481 8.474 0.007 RESID 60 (F): N 120.143 120.143 122.157 -2.014 RESID 60 (F): HA 5.312 5.312 4.974 0.338 RESID 60 (F): C 176.008 176.008 175.280 0.728 RESID 60 (F): CA 56.197 56.197 57.083 -0.886 RESID 60 (F): CB 41.686 41.686 41.226 0.460 RESID 60 (F): H 9.077 9.077 9.319 -0.242 RESID 61 (R): N 121.905 121.905 123.970 -2.065 RESID 61 (R): HA 5.215 5.215 5.003 0.212 RESID 61 (R): C 173.746 173.746 173.626 0.120 RESID 61 (R): CA 54.878 54.878 55.371 -0.493 RESID 61 (R): CB 35.959 35.959 34.858 1.101 RESID 61 (R): H 9.557 9.557 9.158 0.399 RESID 62 (F): N 120.262 120.262 125.315 -5.053 RESID 62 (F): HA 5.322 5.322 4.938 0.384 RESID 62 (F): C 175.229 175.229 174.194 1.035 RESID 62 (F): CA 55.932 55.932 57.965 -2.033 RESID 62 (F): CB 41.890 41.890 43.163 -1.273 RESID 62 (F): H 8.993 8.993 9.085 -0.092 RESID 63 (D): N 132.180 132.180 126.294 5.886 RESID 63 (D): HA 4.010 4.010 4.018 -0.008 RESID 63 (D): C 175.892 175.892 176.434 -0.542 RESID 63 (D): CA 54.508 54.508 54.604 -0.096 RESID 63 (D): CB 39.233 39.233 40.213 -0.980 RESID 63 (D): H 9.496 9.496 8.701 0.795 RESID 64 (G): N 102.559 102.559 103.373 -0.814 RESID 64 (G): C 173.980 173.980 174.270 -0.290 RESID 64 (G): CA 45.237 45.237 45.283 -0.046 RESID 64 (G): H 8.722 8.722 8.686 0.036 RESID 65 (Q): N 120.799 120.799 119.294 1.505 RESID 65 (Q): HA 4.904 4.904 4.857 0.047 RESID 65 (Q): C 173.282 173.282 173.410 -0.128 RESID 65 (Q): CA 52.237 52.237 51.935 0.302 RESID 65 (Q): CB 30.021 30.021 29.406 0.615 RESID 65 (Q): H 7.878 7.878 7.649 0.229 RESID 66 (P): HA 4.691 4.691 4.632 0.059 RESID 66 (P): C 176.295 176.295 176.455 -0.160 RESID 66 (P): CA 63.299 63.299 63.280 0.019 RESID 66 (P): CB 32.410 32.410 32.070 0.340 RESID 67 (I): N 119.571 119.571 118.792 0.779 RESID 67 (I): HA 4.399 4.399 4.875 -0.476 RESID 67 (I): C 175.006 175.006 174.366 0.640 RESID 67 (I): CA 60.322 60.322 59.249 1.073 RESID 67 (I): CB 40.314 40.314 40.977 -0.663 RESID 67 (I): H 7.914 7.914 8.513 -0.599 RESID 68 (N): N 123.953 123.953 118.399 5.554 RESID 68 (N): HA 4.976 4.976 5.032 -0.056 RESID 68 (N): C 175.971 175.971 175.952 0.019 RESID 68 (N): CA 51.994 51.994 51.419 0.575 RESID 68 (N): CB 41.074 41.074 41.711 -0.637 RESID 68 (N): H 9.208 9.208 8.095 1.113 RESID 69 (E): N 120.143 120.143 118.338 1.805 RESID 69 (E): HA 3.741 3.741 3.854 -0.113 RESID 69 (E): C 175.838 175.838 176.697 -0.859 RESID 69 (E): CA 59.799 59.799 58.905 0.894 RESID 69 (E): CB 30.629 30.629 29.028 1.601 RESID 69 (E): H 9.077 9.077 8.829 0.248 RESID 70 (T): N 102.126 102.126 110.953 -8.827 RESID 70 (T): HA 4.158 4.158 4.274 -0.116 RESID 70 (T): C 175.613 175.613 173.988 1.625 RESID 70 (T): CA 61.574 61.574 61.425 0.149 RESID 70 (T): CB 69.309 69.309 68.525 0.784 RESID 70 (T): H 7.237 7.237 7.750 -0.513 RESID 71 (D): N 123.257 123.257 121.189 2.068 RESID 71 (D): HA 4.723 4.723 4.769 -0.046 RESID 71 (D): C 175.050 175.050 174.666 0.384 RESID 71 (D): CA 55.242 55.242 53.060 2.182 RESID 71 (D): CB 42.034 42.034 43.075 -1.041 RESID 71 (D): H 7.545 7.545 7.938 -0.393 RESID 72 (T): N 108.703 108.703 107.991 0.712 RESID 72 (T): HA 5.040 5.040 4.744 0.296 RESID 72 (T): C 173.366 173.366 173.931 -0.565 RESID 72 (T): CA 57.480 57.480 58.042 -0.562 RESID 72 (T): CB 69.394 69.394 71.083 -1.689 RESID 72 (T): H 7.416 7.416 7.983 -0.567 RESID 73 (P): HA 4.207 4.207 4.123 0.084 RESID 73 (P): C 178.772 178.772 177.425 1.347 RESID 73 (P): CA 65.600 65.600 65.078 0.522 RESID 73 (P): CB 32.155 32.155 31.601 0.554 RESID 74 (A): N 116.924 116.924 119.600 -2.676 RESID 74 (A): HA 4.028 4.028 4.106 -0.078 RESID 74 (A): C 181.479 181.479 179.397 2.082 RESID 74 (A): CA 54.630 54.630 54.220 0.410 RESID 74 (A): CB 18.428 18.428 18.211 0.217 RESID 74 (A): H 8.296 8.296 7.781 0.515 RESID 75 (Q): N 120.198 120.198 118.960 1.238 RESID 75 (Q): HA 3.989 3.989 4.175 -0.186 RESID 75 (Q): C 177.971 177.971 177.940 0.031 RESID 75 (Q): CA 58.460 58.460 58.029 0.431 RESID 75 (Q): CB 28.722 28.722 29.174 -0.452 RESID 75 (Q): H 7.978 7.978 7.581 0.397 RESID 76 (L): N 116.933 116.933 113.282 3.651 RESID 76 (L): HA 4.327 4.327 4.563 -0.236 RESID 76 (L): C 174.709 174.709 175.738 -1.029 RESID 76 (L): CA 54.373 54.373 54.579 -0.206 RESID 76 (L): CB 42.176 42.176 42.235 -0.059 RESID 76 (L): H 7.407 7.407 7.443 -0.036 RESID 77 (E): N 114.084 114.084 116.365 -2.281 RESID 77 (E): HA 3.802 3.802 3.941 -0.139 RESID 77 (E): C 176.036 176.036 175.877 0.159 RESID 77 (E): CA 57.246 57.246 57.004 0.242 RESID 77 (E): CB 26.480 26.480 27.632 -1.152 RESID 77 (E): H 7.692 7.692 7.678 0.014 RESID 78 (M): N 116.523 116.523 119.485 -2.962 RESID 78 (M): HA 4.210 4.210 4.403 -0.193 RESID 78 (M): C 175.182 175.182 175.123 0.059 RESID 78 (M): CA 56.863 56.863 56.889 -0.026 RESID 78 (M): CB 34.776 34.776 33.972 0.804 RESID 78 (M): H 7.794 7.794 8.433 -0.639 RESID 79 (E): N 121.947 121.947 116.548 5.399 RESID 79 (E): HA 4.491 4.491 4.592 -0.101 RESID 79 (E): C 174.576 174.576 174.765 -0.189 RESID 79 (E): CA 53.549 53.549 55.206 -1.657 RESID 79 (E): CB 33.202 33.202 32.691 0.511 RESID 79 (E): H 9.387 9.387 8.246 1.141 RESID 80 (D): N 118.098 118.098 121.035 -2.937 RESID 80 (D): HA 4.526 4.526 4.550 -0.024 RESID 80 (D): C 177.424 177.424 176.593 0.831 RESID 80 (D): CA 56.902 56.902 54.520 2.382 RESID 80 (D): CB 41.911 41.911 41.227 0.684 RESID 80 (D): H 8.471 8.471 8.612 -0.141 RESID 81 (E): N 116.425 116.425 115.547 0.878 RESID 81 (E): HA 3.713 3.713 3.818 -0.105 RESID 81 (E): C 175.549 175.549 175.200 0.349 RESID 81 (E): CA 58.291 58.291 58.112 0.179 RESID 81 (E): CB 26.258 26.258 28.422 -2.164 RESID 81 (E): H 9.510 9.510 8.828 0.682 RESID 82 (D): N 120.671 120.671 119.348 1.323 RESID 82 (D): HA 4.866 4.866 4.940 -0.074 RESID 82 (D): C 174.496 174.496 174.987 -0.491 RESID 82 (D): CA 55.881 55.881 53.910 1.972 RESID 82 (D): CB 42.038 42.038 43.435 -1.397 RESID 82 (D): H 8.025 8.025 7.689 0.336 RESID 83 (T): N 113.661 113.661 115.589 -1.928 RESID 83 (T): HA 5.183 5.183 5.371 -0.188 RESID 83 (T): C 174.030 174.030 173.945 0.085 RESID 83 (T): CA 62.228 62.228 61.040 1.188 RESID 83 (T): CB 71.495 71.495 71.070 0.425 RESID 83 (T): H 8.430 8.430 8.309 0.121 RESID 84 (I): N 127.249 127.249 126.193 1.056 RESID 84 (I): HA 4.548 4.548 4.443 0.105 RESID 84 (I): C 173.653 173.653 174.381 -0.728 RESID 84 (I): CA 60.477 60.477 60.338 0.139 RESID 84 (I): CB 40.992 40.992 39.659 1.333 RESID 84 (I): H 9.469 9.469 9.261 0.208 RESID 85 (D): N 126.432 126.432 128.583 -2.151 RESID 85 (D): HA 5.306 5.306 5.150 0.156 RESID 85 (D): C 174.862 174.862 175.311 -0.449 RESID 85 (D): CA 54.132 54.132 53.608 0.525 RESID 85 (D): CB 44.907 44.907 41.995 2.913 RESID 85 (D): H 9.018 9.018 8.870 0.148 RESID 86 (V): N 118.699 118.699 122.982 -4.283 RESID 86 (V): HA 4.692 4.692 4.896 -0.204 RESID 86 (V): C 174.851 174.851 174.420 0.431 RESID 86 (V): CA 60.109 60.109 60.956 -0.847 RESID 86 (V): CB 34.234 34.234 33.832 0.402 RESID 86 (V): H 7.797 7.797 8.279 -0.482 RESID 87 (F): N 124.649 124.649 125.327 -0.678 RESID 87 (F): HA 4.696 4.696 4.865 -0.169 RESID 87 (F): C 174.190 174.190 174.209 -0.019 RESID 87 (F): CA 56.195 56.195 56.056 0.139 RESID 87 (F): CB 42.049 42.049 43.052 -1.003 RESID 87 (F): H 8.671 8.671 8.888 -0.217 RESID 88 (Q): N 121.567 121.567 120.029 1.538 RESID 88 (Q): HA 4.624 4.624 4.894 -0.270 RESID 88 (Q): C 175.350 175.350 176.303 -0.953 RESID 88 (Q): CA 55.415 55.415 55.044 0.371 RESID 88 (Q): CB 29.947 29.947 29.957 -0.011 RESID 88 (Q): H 8.655 8.655 8.791 -0.136 RESID 89 (Q): N 123.164 123.164 125.125 -1.961 RESID 89 (Q): HA 4.313 4.313 4.560 -0.247 RESID 89 (Q): C 175.364 175.364 174.881 0.483 RESID 89 (Q): CA 55.713 55.713 53.852 1.861 RESID 89 (Q): CB 29.759 29.759 27.966 1.793 RESID 89 (Q): H 8.347 8.347 8.489 -0.142 RESID 90 (Q): N 123.131 123.131 124.005 -0.874 RESID 90 (Q): HA 4.255 4.255 4.434 -0.179 RESID 90 (Q): C 176.156 176.156 176.381 -0.225 RESID 90 (Q): CA 56.220 56.220 55.487 0.733 RESID 90 (Q): CB 29.587 29.587 28.296 1.291 RESID 90 (Q): H 8.705 8.705 8.468 0.237 RESID 91 (T): N 115.767 115.767 121.382 -5.615 RESID 91 (T): HA 4.355 4.355 4.103 0.252 RESID 91 (T): C 174.980 174.980 174.552 0.428 RESID 91 (T): CA 62.013 62.013 64.262 -2.249 RESID 91 (T): CB 69.846 69.846 69.313 0.533 RESID 91 (T): H 8.359 8.359 8.597 -0.238 RESID 92 (G): N 111.903 111.903 108.666 3.237 RESID 92 (G): C 173.616 173.616 172.723 0.893 RESID 92 (G): CA 45.293 45.293 44.641 0.652 RESID 92 (G): H 8.527 8.527 8.225 0.302 N HA C CA CB H RESID 3 (D): -0.626 0.028 -0.520 -0.756 -0.477 0.141 RESID 4 (E): 0.259 -0.070 0.484 0.382 2.442 -0.276 RESID 5 (K): 3.289 0.281 0.134 -1.540 2.394 0.291 RESID 6 (P): ----- -0.057 -0.615 1.036 -0.423 ----- RESID 7 (K): -0.870 -0.276 0.978 1.305 1.923 -0.111 RESID 8 (E): 2.083 -0.257 -0.200 0.338 -0.188 0.786 RESID 9 (G): 1.231 ----- 0.963 0.627 ----- 0.360 RESID 10 (V): -4.043 -0.088 0.358 0.233 0.183 -0.315 RESID 11 (K): -4.235 -0.227 0.930 1.237 1.012 0.002 RESID 12 (T): -4.919 -0.211 -0.086 -0.171 -0.167 -0.212 RESID 13 (E): -2.810 0.185 -0.446 -0.194 0.880 -0.342 RESID 14 (N): 2.998 0.350 0.889 -0.517 0.586 -0.084 RESID 15 (N): 5.398 -0.275 1.032 1.183 -1.976 1.034 RESID 16 (D): -0.983 -0.185 0.530 1.512 1.097 -0.151 RESID 17 (H): -2.951 -0.329 1.288 3.324 0.215 0.274 RESID 18 (I): 0.928 0.049 -1.618 0.831 0.221 0.356 RESID 19 (N): 0.833 0.249 0.118 -0.117 0.904 0.433 RESID 20 (L): -1.154 0.343 -0.367 -0.186 4.171 0.360 RESID 21 (K): -4.689 -0.108 0.249 -0.112 -0.893 -0.340 RESID 22 (V): -3.819 0.584 1.620 -0.248 -0.594 -0.135 RESID 23 (A): 3.071 0.037 0.873 0.620 -1.188 0.312 RESID 24 (G): -0.413 ----- 0.845 0.262 ----- -0.555 RESID 25 (Q): -1.956 0.149 -0.741 0.413 0.497 0.516 RESID 26 (D): -0.895 -0.105 -0.423 -0.031 -0.701 0.344 RESID 27 (G): 0.382 ----- -0.118 0.001 ----- -0.140 RESID 28 (S): -1.294 -0.273 0.942 -0.460 0.704 0.066 RESID 29 (V): -3.513 -0.502 1.308 1.606 -0.274 0.323 RESID 30 (V): 0.752 -0.101 0.802 0.087 -1.953 -0.738 RESID 31 (Q): 3.696 0.613 0.613 0.587 -0.230 0.331 RESID 32 (F): -4.066 -0.251 -0.854 1.140 1.935 0.327 RESID 33 (K): 0.976 0.336 0.486 -0.161 -0.324 0.043 RESID 34 (I): 3.747 0.123 -0.717 0.791 0.065 0.057 RESID 35 (K): 4.026 -0.068 0.168 0.512 -1.410 0.038 RESID 36 (R): -5.778 -0.432 -1.149 1.184 -0.422 -0.644 RESID 37 (H): -0.351 0.018 -0.125 -0.301 -0.373 -0.489 RESID 38 (T): 1.441 0.053 -2.829 -1.041 1.289 -0.244 RESID 39 (P): ----- -0.252 0.550 0.279 -0.347 ----- RESID 40 (L): 0.340 -0.195 -1.179 0.568 1.016 0.646 RESID 41 (S): -0.281 0.095 -0.298 0.755 ----- 0.446 RESID 42 (K): -2.166 -0.040 0.073 1.186 0.408 0.258 RESID 43 (L): 5.168 -0.279 -1.313 0.971 1.583 -0.277 RESID 44 (M): -1.147 -0.330 -0.845 -0.013 0.976 -0.161 RESID 45 (K): 0.508 -0.174 -0.290 1.198 0.934 0.053 RESID 46 (A): -1.100 0.124 1.415 -0.042 0.292 -0.108 RESID 47 (Y): 0.539 -0.356 -0.769 0.930 -0.442 0.473 RESID 48 (C): 0.027 -0.144 0.117 1.277 -1.370 0.176 RESID 49 (E): -1.251 0.011 0.815 -0.074 0.053 0.201 RESID 50 (R): 3.360 -0.214 -0.072 0.816 -0.304 0.252 RESID 51 (Q): -4.095 -0.122 -0.131 0.279 2.034 -0.056 RESID 52 (G): 1.740 ----- 0.221 0.947 ----- -0.100 RESID 53 (L): -0.027 0.040 -0.074 -0.359 1.286 0.020 RESID 54 (S): -1.963 0.023 0.752 -0.500 -0.254 0.142 RESID 55 (M): 2.172 0.018 0.918 0.118 0.617 0.046 RESID 56 (R): -0.758 0.019 -1.390 -0.544 0.310 -0.228 RESID 57 (Q): -1.884 0.132 -1.012 -1.863 1.178 0.188 RESID 58 (I): 1.463 -0.314 -0.374 0.084 0.031 -0.618 RESID 59 (R): 2.620 -0.284 -0.767 -0.564 -1.282 0.007 RESID 60 (F): -2.014 0.338 0.728 -0.886 0.460 -0.242 RESID 61 (R): -2.065 0.212 0.120 -0.493 1.101 0.399 RESID 62 (F): -5.053 0.384 1.035 -2.033 -1.273 -0.092 RESID 63 (D): 5.886 -0.008 -0.542 -0.096 -0.980 0.795 RESID 64 (G): -0.814 ----- -0.290 -0.046 ----- 0.036 RESID 65 (Q): 1.505 0.047 -0.128 0.302 0.615 0.229 RESID 66 (P): ----- 0.059 -0.160 0.019 0.340 ----- RESID 67 (I): 0.779 -0.476 0.640 1.073 -0.663 -0.599 RESID 68 (N): 5.554 -0.056 0.019 0.575 -0.637 1.113 RESID 69 (E): 1.805 -0.113 -0.859 0.894 1.601 0.248 RESID 70 (T): -8.827 -0.116 1.625 0.149 0.784 -0.513 RESID 71 (D): 2.068 -0.046 0.384 2.182 -1.041 -0.393 RESID 72 (T): 0.712 0.296 -0.565 -0.562 -1.689 -0.567 RESID 73 (P): ----- 0.084 1.347 0.522 0.554 ----- RESID 74 (A): -2.676 -0.078 2.082 0.410 0.217 0.515 RESID 75 (Q): 1.238 -0.186 0.031 0.431 -0.452 0.397 RESID 76 (L): 3.651 -0.236 -1.029 -0.206 -0.059 -0.036 RESID 77 (E): -2.281 -0.139 0.159 0.242 -1.152 0.014 RESID 78 (M): -2.962 -0.193 0.059 -0.026 0.804 -0.639 RESID 79 (E): 5.399 -0.101 -0.189 -1.657 0.511 1.141 RESID 80 (D): -2.937 -0.024 0.831 2.382 0.684 -0.141 RESID 81 (E): 0.878 -0.105 0.349 0.179 -2.164 0.682 RESID 82 (D): 1.323 -0.074 -0.491 1.972 -1.397 0.336 RESID 83 (T): -1.928 -0.188 0.085 1.188 0.425 0.121 RESID 84 (I): 1.056 0.105 -0.728 0.139 1.333 0.208 RESID 85 (D): -2.151 0.156 -0.449 0.525 2.913 0.148 RESID 86 (V): -4.283 -0.204 0.431 -0.847 0.402 -0.482 RESID 87 (F): -0.678 -0.169 -0.019 0.139 -1.003 -0.217 RESID 88 (Q): 1.538 -0.270 -0.953 0.371 -0.011 -0.136 RESID 89 (Q): -1.961 -0.247 0.483 1.861 1.793 -0.142 RESID 90 (Q): -0.874 -0.179 -0.225 0.733 1.291 0.237 RESID 91 (T): -5.615 0.252 0.428 -2.249 0.533 -0.238 RESID 92 (G): 3.237 ----- 0.893 0.652 ----- 0.302 DATA CS_STAT_INFO N RMS: 2.905 ppm Count: 87 Average Difference: 0.274 +/- 2.909 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 97 Average Difference: 0.028 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.834 ppm Count: 91 Average Difference: -0.087 +/- 0.834 ppm DATA CS_STAT_INFO CA RMS: 0.967 ppm Count: 91 Average Difference: -0.306 +/- 0.922 ppm DATA CS_STAT_INFO CB RMS: 1.165 ppm Count: 84 Average Difference: -0.242 +/- 1.147 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 87 Average Difference: -0.057 +/- 0.398 ppm